Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556339/Gau-13281.inp" -scrdir="/scratch/webmo-13362/556339/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13283. 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; ------------------------------------------------- C8H19O2(+1) protonated 2,5-dimethylhexan-2,5-diol ------------------------------------------------- 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 O 4 B12 3 A11 2 D10 0 H 13 B13 4 A12 3 D11 0 H 13 B14 4 A13 3 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 3 D15 0 H 2 B18 1 A17 3 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 C 1 B23 2 A22 3 D21 0 H 24 B24 1 A23 2 D22 0 H 24 B25 1 A24 2 D23 0 H 24 B26 1 A25 2 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 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 1.5 B13 1.05 B14 1.05 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.54 B20 1.09 B21 1.09 B22 1.09 B23 1.54 B24 1.09 B25 1.09 B26 1.09 B27 1.5 B28 1.05 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 109.47122 A27 109.47122 D1 -180. D2 -60. D3 180. D4 -60. D5 60. D6 -180. D7 180. D8 -60. D9 60. D10 60. D11 57.49029 D12 177.49029 D13 -60. D14 60. D15 120. D16 -120. D17 -180. D18 180. D19 -60. D20 60. D21 60. D22 -180. D23 -60. D24 60. D25 -60. D26 -175.60381 27 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(1,20) 1.54 estimate D2E/DX2 ! ! R3 R(1,24) 1.54 estimate D2E/DX2 ! ! R4 R(1,28) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,18) 1.09 estimate D2E/DX2 ! ! R7 R(2,19) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,16) 1.09 estimate D2E/DX2 ! ! R10 R(3,17) 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(4,13) 1.5 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! R17 R(9,10) 1.09 estimate D2E/DX2 ! ! R18 R(9,11) 1.09 estimate D2E/DX2 ! ! R19 R(9,12) 1.09 estimate D2E/DX2 ! ! R20 R(13,14) 1.05 estimate D2E/DX2 ! ! R21 R(13,15) 1.05 estimate D2E/DX2 ! ! R22 R(20,21) 1.09 estimate D2E/DX2 ! ! R23 R(20,22) 1.09 estimate D2E/DX2 ! ! R24 R(20,23) 1.09 estimate D2E/DX2 ! ! R25 R(24,25) 1.09 estimate D2E/DX2 ! ! R26 R(24,26) 1.09 estimate D2E/DX2 ! ! R27 R(24,27) 1.09 estimate D2E/DX2 ! ! R28 R(28,29) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A4 A(20,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(20,1,28) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,28) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4712 estimate D2E/DX2 ! ! A12 A(18,2,19) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,16) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,17) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,16) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,17) 109.4712 estimate D2E/DX2 ! ! A18 A(16,3,17) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,13) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A31 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A32 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A33 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A34 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A35 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A36 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A37 A(4,13,14) 109.4712 estimate D2E/DX2 ! ! A38 A(4,13,15) 109.4712 estimate D2E/DX2 ! ! A39 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A40 A(1,20,21) 109.4712 estimate D2E/DX2 ! ! A41 A(1,20,22) 109.4712 estimate D2E/DX2 ! ! A42 A(1,20,23) 109.4712 estimate D2E/DX2 ! ! A43 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A44 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A45 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! A46 A(1,24,25) 109.4712 estimate D2E/DX2 ! ! A47 A(1,24,26) 109.4712 estimate D2E/DX2 ! ! A48 A(1,24,27) 109.4712 estimate D2E/DX2 ! ! A49 A(25,24,26) 109.4712 estimate D2E/DX2 ! ! A50 A(25,24,27) 109.4712 estimate D2E/DX2 ! ! A51 A(26,24,27) 109.4712 estimate D2E/DX2 ! ! A52 A(1,28,29) 109.4712 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,18) -60.0 estimate D2E/DX2 ! ! D3 D(20,1,2,19) 60.0 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(24,1,2,18) 180.0 estimate D2E/DX2 ! ! D6 D(24,1,2,19) -60.0 estimate D2E/DX2 ! ! D7 D(28,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(28,1,2,18) 60.0 estimate D2E/DX2 ! ! D9 D(28,1,2,19) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,20,21) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,20,22) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,20,23) 60.0 estimate D2E/DX2 ! ! D13 D(24,1,20,21) -60.0 estimate D2E/DX2 ! ! D14 D(24,1,20,22) 60.0 estimate D2E/DX2 ! ! D15 D(24,1,20,23) 180.0 estimate D2E/DX2 ! ! D16 D(28,1,20,21) 60.0 estimate D2E/DX2 ! ! D17 D(28,1,20,22) 180.0 estimate D2E/DX2 ! ! D18 D(28,1,20,23) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,24,25) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,24,26) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,24,27) 60.0 estimate D2E/DX2 ! ! D22 D(20,1,24,25) 60.0 estimate D2E/DX2 ! ! D23 D(20,1,24,26) 180.0 estimate D2E/DX2 ! ! D24 D(20,1,24,27) -60.0 estimate D2E/DX2 ! ! D25 D(28,1,24,25) -60.0 estimate D2E/DX2 ! ! D26 D(28,1,24,26) 60.0 estimate D2E/DX2 ! ! D27 D(28,1,24,27) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,28,29) -175.6038 estimate D2E/DX2 ! ! D29 D(20,1,28,29) -55.6038 estimate D2E/DX2 ! ! D30 D(24,1,28,29) 64.3962 estimate D2E/DX2 ! ! D31 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D32 D(1,2,3,16) -60.0 estimate D2E/DX2 ! ! D33 D(1,2,3,17) 60.0 estimate D2E/DX2 ! ! D34 D(18,2,3,4) 60.0 estimate D2E/DX2 ! ! D35 D(18,2,3,16) 180.0 estimate D2E/DX2 ! ! D36 D(18,2,3,17) -60.0 estimate D2E/DX2 ! ! D37 D(19,2,3,4) -60.0 estimate D2E/DX2 ! ! D38 D(19,2,3,16) 60.0 estimate D2E/DX2 ! ! D39 D(19,2,3,17) 180.0 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -60.0 estimate D2E/DX2 ! ! D41 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D42 D(2,3,4,13) 60.0 estimate D2E/DX2 ! ! D43 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D44 D(16,3,4,9) 60.0 estimate D2E/DX2 ! ! D45 D(16,3,4,13) -60.0 estimate D2E/DX2 ! ! D46 D(17,3,4,5) 60.0 estimate D2E/DX2 ! ! D47 D(17,3,4,9) -60.0 estimate D2E/DX2 ! ! D48 D(17,3,4,13) 180.0 estimate D2E/DX2 ! ! D49 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D50 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D51 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D52 D(9,4,5,6) -60.0 estimate D2E/DX2 ! ! D53 D(9,4,5,7) 60.0 estimate D2E/DX2 ! ! D54 D(9,4,5,8) 180.0 estimate D2E/DX2 ! ! D55 D(13,4,5,6) 60.0 estimate D2E/DX2 ! ! D56 D(13,4,5,7) 180.0 estimate D2E/DX2 ! ! D57 D(13,4,5,8) -60.0 estimate D2E/DX2 ! ! D58 D(3,4,9,10) 180.0 estimate D2E/DX2 ! ! D59 D(3,4,9,11) -60.0 estimate D2E/DX2 ! ! D60 D(3,4,9,12) 60.0 estimate D2E/DX2 ! ! D61 D(5,4,9,10) 60.0 estimate D2E/DX2 ! ! D62 D(5,4,9,11) 180.0 estimate D2E/DX2 ! ! D63 D(5,4,9,12) -60.0 estimate D2E/DX2 ! ! D64 D(13,4,9,10) -60.0 estimate D2E/DX2 ! ! D65 D(13,4,9,11) 60.0 estimate D2E/DX2 ! ! D66 D(13,4,9,12) -180.0 estimate D2E/DX2 ! ! D67 D(3,4,13,14) 57.4903 estimate D2E/DX2 ! ! D68 D(3,4,13,15) 177.4903 estimate D2E/DX2 ! ! D69 D(5,4,13,14) 177.4903 estimate D2E/DX2 ! ! D70 D(5,4,13,15) -62.5097 estimate D2E/DX2 ! ! D71 D(9,4,13,14) -62.5097 estimate D2E/DX2 ! ! D72 D(9,4,13,15) 57.4903 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= 162 maximum allowed number of steps= 174. 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 0.725963 1.257405 4.106667 6 1 0 0.725963 1.257405 5.196667 7 1 0 1.239794 2.147386 3.743333 8 1 0 -0.301699 1.257405 3.743333 9 6 0 2.903852 0.000000 4.106667 10 1 0 2.903852 0.000000 5.196667 11 1 0 3.417683 -0.889981 3.743333 12 1 0 3.417683 0.889981 3.743333 13 8 0 0.744819 -1.224745 4.093333 14 1 0 1.214134 -2.081518 3.708387 15 1 0 0.782202 -1.246693 5.142438 16 1 0 1.965757 -0.889981 1.690000 17 1 0 1.965757 0.889981 1.690000 18 1 0 -0.513831 0.889981 1.903333 19 1 0 -0.513831 -0.889981 1.903333 20 6 0 -1.451926 0.000000 -0.513333 21 1 0 -1.451926 0.000000 -1.603333 22 1 0 -1.965757 -0.889981 -0.150000 23 1 0 -1.965757 0.889981 -0.150000 24 6 0 0.725963 -1.257405 -0.513333 25 1 0 0.725963 -1.257405 -1.603333 26 1 0 1.753625 -1.257405 -0.150000 27 1 0 0.212132 -2.147386 -0.150000 28 8 0 0.707107 1.224745 -0.500000 29 1 0 0.641876 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 4.355778 2.948875 2.514809 1.540000 0.000000 6 H 5.395687 3.934374 3.462461 2.163046 1.090000 7 H 4.490089 3.317082 2.740870 2.163046 1.090000 8 H 3.960383 2.554754 2.740870 2.163046 1.090000 9 C 5.029619 3.875582 2.514809 1.540000 2.514809 10 H 5.952957 4.669429 3.462461 2.163046 2.740870 11 H 5.146374 4.162607 2.740870 2.163046 3.462461 12 H 5.146374 4.162607 2.740870 2.163046 2.740870 13 O 4.337065 2.928185 2.482257 1.500000 2.482257 14 H 4.422553 3.241719 2.669919 2.098214 3.397844 15 H 5.348902 3.891484 3.397844 2.098214 2.710441 16 H 2.740870 2.163046 1.090000 2.163046 3.462461 17 H 2.740870 2.163046 1.090000 2.163046 2.740870 18 H 2.163046 1.090000 2.163046 2.740870 2.554754 19 H 2.163046 1.090000 2.163046 2.740870 3.317082 20 C 1.540000 2.514809 3.875582 5.029619 5.260101 21 H 2.163046 3.462461 4.669429 5.952957 6.239260 22 H 2.163046 2.740870 4.162607 5.146374 5.475019 23 H 2.163046 2.740870 4.162607 5.146374 5.049710 24 C 1.540000 2.514809 2.948876 4.355778 5.260101 25 H 2.163046 3.462461 3.934374 5.395687 6.239260 26 H 2.163046 2.740870 2.554754 3.960383 5.049710 27 H 2.163046 2.740870 3.317082 4.490089 5.475019 28 O 1.500000 2.482257 2.928185 4.337065 4.606821 29 H 2.098214 3.397005 3.900886 5.355214 5.654549 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 2.740870 2.740870 3.462461 0.000000 10 H 2.514809 3.080995 3.737486 1.090000 0.000000 11 H 3.737486 3.737486 4.294772 1.090000 1.779963 12 H 3.080996 2.514809 3.737486 1.090000 1.779963 13 O 2.716389 3.426188 2.716389 2.482257 2.716389 14 H 3.688047 4.229126 3.667066 2.710441 3.066405 15 H 2.505316 3.699548 3.066405 2.669919 2.461419 16 H 4.294772 3.737486 3.737486 2.740870 3.737486 17 H 3.737486 2.514809 3.080996 2.740870 3.737486 18 H 3.538097 2.835819 1.888280 4.162607 4.828941 19 H 4.122426 3.960606 2.835819 4.162607 4.828941 20 C 6.239260 5.475019 4.585117 6.349583 7.181706 21 H 7.250122 6.359518 5.611678 7.181706 8.075444 22 H 6.359518 5.887206 4.747462 6.528734 7.286426 23 H 5.997266 5.197564 4.249957 6.528734 7.286426 24 C 6.239260 5.475019 5.049710 5.260101 6.239260 25 H 7.250122 6.359518 5.997266 6.239260 7.250122 26 H 5.997266 5.197564 5.070174 4.585117 5.611678 27 H 6.359518 5.887206 5.197564 5.475019 6.359518 28 O 5.696791 4.375031 4.361724 5.248530 6.227174 29 H 6.744448 5.397131 5.374075 6.219313 7.224507 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 2.716389 3.426188 0.000000 14 H 2.505316 3.699548 1.050000 0.000000 15 H 3.005079 3.669963 1.050000 1.714643 0.000000 16 H 2.514809 3.080996 2.716389 2.461419 3.667066 17 H 3.080996 2.514809 3.426188 3.669963 4.229126 18 H 4.691553 4.340783 3.294293 3.882511 4.091073 19 H 4.340783 4.691553 2.548012 2.768364 3.506957 20 C 6.528734 6.528734 5.248530 5.409576 6.207521 21 H 7.286426 7.286426 6.227174 6.297219 7.214638 22 H 6.643754 6.878062 5.046302 5.139904 5.973979 23 H 6.878062 6.643754 5.461242 5.816241 6.334553 24 C 5.049710 5.475019 4.606821 4.329018 5.656061 25 H 5.997266 6.359518 5.696791 5.397393 6.746014 26 H 4.249957 4.747462 4.361724 3.982131 5.380862 27 H 5.197564 5.887206 4.375031 3.986916 5.398715 28 O 5.461242 5.046302 5.205779 5.375776 6.160418 29 H 6.350828 5.986230 6.165900 6.256082 7.146529 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 3.059760 2.488748 0.000000 19 H 2.488748 3.059760 1.779963 0.000000 20 C 4.162607 4.162607 2.740870 2.740870 0.000000 21 H 4.828941 4.828941 3.737486 3.737486 1.090000 22 H 4.340783 4.691553 3.080996 2.514809 1.090000 23 H 4.691553 4.340783 2.514809 3.080996 1.090000 24 C 2.554754 3.317082 3.462461 2.740870 2.514809 25 H 3.538097 4.122426 4.294772 3.737486 2.740870 26 H 1.888280 2.835819 3.737486 3.080995 3.462461 27 H 2.835819 3.960606 3.737486 2.514809 2.740870 28 O 3.294293 2.548012 2.716389 3.426188 2.482257 29 H 4.107319 3.517387 3.658107 4.228452 2.655089 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 C 2.740870 2.740870 3.462461 0.000000 25 H 2.514809 3.080996 3.737486 1.090000 0.000000 26 H 3.737486 3.737486 4.294772 1.090000 1.779963 27 H 3.080995 2.514809 3.737486 1.090000 1.779963 28 O 2.716389 3.426188 2.716389 2.482257 2.716389 29 H 2.446151 3.659189 2.981879 2.726015 2.522957 26 27 28 29 26 H 0.000000 27 H 1.779963 0.000000 28 O 2.716389 3.426188 0.000000 29 H 3.089239 3.710974 1.050000 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 1.961333 0.014050 0.009384 2 6 0 0.532117 0.370707 -0.439768 3 6 0 -0.484990 -0.335806 0.475619 4 6 0 -1.914205 0.020852 0.026467 5 6 0 -2.115116 1.545060 0.116039 6 1 0 -3.126704 1.797500 -0.201868 7 1 0 -1.965631 1.871379 1.145247 8 1 0 -1.395216 2.045125 -0.531865 9 6 0 -2.931312 -0.685661 0.941854 10 1 0 -3.942900 -0.433222 0.623948 11 1 0 -2.789109 -1.764484 0.878456 12 1 0 -2.781827 -0.359342 1.971063 13 8 0 -2.119919 -0.428211 -1.389875 14 1 0 -1.940944 -1.460517 -1.459242 15 1 0 -3.107564 -0.223821 -1.681904 16 1 0 -0.342787 -1.414629 0.412221 17 1 0 -0.335504 -0.009487 1.504827 18 1 0 0.389914 1.449530 -0.376370 19 1 0 0.382632 0.044388 -1.468977 20 6 0 2.978439 0.720563 -0.906003 21 1 0 3.990027 0.468124 -0.588097 22 1 0 2.828954 0.394244 -1.935212 23 1 0 2.836236 1.799386 -0.842605 24 6 0 2.162243 -1.510159 -0.080188 25 1 0 3.173831 -1.762598 0.237718 26 1 0 1.442343 -2.010223 0.567716 27 1 0 2.012758 -1.836478 -1.109397 28 8 0 2.167046 0.463113 1.425726 29 1 0 3.163414 0.288271 1.707119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2237686 0.6366448 0.6328140 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.6949289355 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.37D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 9687627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1455 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 471. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1610 696. Error on total polarization charges = 0.00779 SCF Done: E(RB3LYP) = -466.523713602 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0103 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33403 -19.14835 -10.30440 -10.24768 -10.20675 Alpha occ. eigenvalues -- -10.20336 -10.20289 -10.19229 -10.17344 -10.17340 Alpha occ. eigenvalues -- -1.17260 -0.98472 -0.85418 -0.79916 -0.74236 Alpha occ. eigenvalues -- -0.72444 -0.69090 -0.67367 -0.65241 -0.63540 Alpha occ. eigenvalues -- -0.56233 -0.52433 -0.51554 -0.48914 -0.47331 Alpha occ. eigenvalues -- -0.45550 -0.44830 -0.43157 -0.42814 -0.41492 Alpha occ. eigenvalues -- -0.41278 -0.40807 -0.39560 -0.38615 -0.37097 Alpha occ. eigenvalues -- -0.36467 -0.36120 -0.34315 -0.33249 -0.31113 Alpha occ. eigenvalues -- -0.26639 Alpha virt. eigenvalues -- -0.03211 0.03774 0.05521 0.06273 0.09292 Alpha virt. eigenvalues -- 0.10629 0.11397 0.11953 0.14576 0.14608 Alpha virt. eigenvalues -- 0.15370 0.15684 0.16104 0.17075 0.17973 Alpha virt. eigenvalues -- 0.18347 0.18503 0.19358 0.19607 0.20076 Alpha virt. eigenvalues -- 0.20807 0.21655 0.23727 0.24055 0.24675 Alpha virt. eigenvalues -- 0.26709 0.27825 0.28808 0.46967 0.48823 Alpha virt. eigenvalues -- 0.49648 0.51074 0.52166 0.53505 0.54787 Alpha virt. eigenvalues -- 0.55831 0.57185 0.58298 0.59929 0.62136 Alpha virt. eigenvalues -- 0.63362 0.66077 0.67980 0.68205 0.69664 Alpha virt. eigenvalues -- 0.70667 0.71953 0.73029 0.77228 0.78844 Alpha virt. eigenvalues -- 0.79548 0.80664 0.82910 0.84700 0.85494 Alpha virt. eigenvalues -- 0.86398 0.88246 0.89014 0.90014 0.90308 Alpha virt. eigenvalues -- 0.90932 0.91489 0.92392 0.92474 0.94320 Alpha virt. eigenvalues -- 0.95221 0.96532 0.97121 0.98096 0.99524 Alpha virt. eigenvalues -- 1.01949 1.03883 1.04901 1.06022 1.09274 Alpha virt. eigenvalues -- 1.12355 1.15764 1.21062 1.24234 1.33121 Alpha virt. eigenvalues -- 1.34824 1.37429 1.40714 1.44055 1.46068 Alpha virt. eigenvalues -- 1.48750 1.51983 1.54849 1.63137 1.66227 Alpha virt. eigenvalues -- 1.66841 1.68937 1.70786 1.74248 1.75531 Alpha virt. eigenvalues -- 1.78147 1.82784 1.83275 1.85770 1.86109 Alpha virt. eigenvalues -- 1.88227 1.89201 1.90572 1.94448 1.97432 Alpha virt. eigenvalues -- 2.01832 2.04674 2.07544 2.09690 2.13589 Alpha virt. eigenvalues -- 2.13799 2.14959 2.18317 2.20669 2.20900 Alpha virt. eigenvalues -- 2.22181 2.23255 2.24293 2.24606 2.26944 Alpha virt. eigenvalues -- 2.27820 2.29315 2.30306 2.32522 2.37143 Alpha virt. eigenvalues -- 2.39710 2.45773 2.53397 2.56412 2.59006 Alpha virt. eigenvalues -- 2.62376 2.66599 2.71720 2.76752 2.82386 Alpha virt. eigenvalues -- 2.86314 2.92540 3.67261 3.76016 4.15489 Alpha virt. eigenvalues -- 4.22235 4.27917 4.30601 4.31922 4.46017 Alpha virt. eigenvalues -- 4.55937 4.69693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.608029 0.377581 -0.030403 0.004140 0.000305 -0.000002 2 C 0.377581 5.134004 0.345036 -0.040689 -0.011330 0.000324 3 C -0.030403 0.345036 5.143380 0.360319 -0.063896 0.005330 4 C 0.004140 -0.040689 0.360319 4.870496 0.381530 -0.028846 5 C 0.000305 -0.011330 -0.063896 0.381530 5.158472 0.364370 6 H -0.000002 0.000324 0.005330 -0.028846 0.364370 0.525742 7 H -0.000039 -0.000420 -0.003167 -0.023869 0.377618 -0.021553 8 H -0.000079 0.001557 -0.008734 -0.029687 0.367611 -0.024349 9 C -0.000112 0.004968 -0.070804 0.391442 -0.073158 -0.005398 10 H 0.000002 -0.000185 0.005394 -0.028459 -0.005223 0.003983 11 H -0.000004 0.000001 -0.006216 -0.027662 0.005536 -0.000052 12 H -0.000004 0.000059 -0.002331 -0.022550 -0.002557 -0.000039 13 O 0.000019 -0.002475 -0.037101 0.106195 -0.037842 -0.001764 14 H -0.000052 0.000121 -0.002343 -0.010368 0.003768 -0.000130 15 H 0.000004 -0.000034 0.003643 -0.010454 -0.001798 0.003332 16 H -0.005980 -0.040091 0.367202 -0.032772 0.005457 -0.000151 17 H -0.005827 -0.033502 0.375919 -0.026429 -0.004957 0.000028 18 H -0.026436 0.364176 -0.037687 -0.007975 0.001346 0.000053 19 H -0.027414 0.373835 -0.037401 -0.007428 -0.000957 -0.000054 20 C 0.385877 -0.064888 0.005111 -0.000103 -0.000006 -0.000000 21 H -0.026163 0.005516 -0.000175 0.000002 0.000000 0.000000 22 H -0.025133 -0.002169 -0.000106 -0.000007 0.000000 -0.000000 23 H -0.027042 -0.007367 -0.000019 -0.000004 -0.000008 0.000000 24 C 0.372715 -0.070893 -0.013392 0.000311 -0.000017 0.000000 25 H -0.025954 0.005717 0.000345 -0.000003 0.000000 -0.000000 26 H -0.029526 -0.009217 -0.000410 0.000014 -0.000011 0.000000 27 H -0.024715 -0.001356 0.000002 -0.000038 0.000001 -0.000000 28 O 0.217174 -0.046839 -0.002851 0.000132 -0.000009 -0.000000 29 H -0.016499 0.005835 0.000096 0.000003 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000039 -0.000079 -0.000112 0.000002 -0.000004 -0.000004 2 C -0.000420 0.001557 0.004968 -0.000185 0.000001 0.000059 3 C -0.003167 -0.008734 -0.070804 0.005394 -0.006216 -0.002331 4 C -0.023869 -0.029687 0.391442 -0.028459 -0.027662 -0.022550 5 C 0.377618 0.367611 -0.073158 -0.005223 0.005536 -0.002557 6 H -0.021553 -0.024349 -0.005398 0.003983 -0.000052 -0.000039 7 H 0.484998 -0.022547 -0.002380 -0.000080 0.000057 0.001381 8 H -0.022547 0.512746 0.005183 -0.000063 -0.000193 0.000014 9 C -0.002380 0.005183 5.163804 0.362512 0.364212 0.370895 10 H -0.000080 -0.000063 0.362512 0.528565 -0.026643 -0.021013 11 H 0.000057 -0.000193 0.364212 -0.026643 0.524761 -0.020686 12 H 0.001381 0.000014 0.370895 -0.021013 -0.020686 0.491184 13 O 0.002248 -0.000124 -0.044407 -0.001220 -0.001256 0.002823 14 H -0.000099 -0.000117 -0.000373 -0.000250 0.003416 -0.000063 15 H -0.000130 -0.000207 -0.000697 0.003929 -0.000242 -0.000069 16 H 0.000074 -0.000041 -0.004967 -0.000058 0.004681 -0.000080 17 H 0.002073 0.000141 -0.001839 0.000044 -0.000194 0.001761 18 H 0.000287 0.004663 0.000008 0.000002 0.000006 -0.000007 19 H 0.000076 0.000905 0.000255 0.000002 -0.000017 -0.000005 20 C -0.000001 0.000017 0.000002 -0.000000 -0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000001 -0.000000 0.000000 0.000000 0.000000 23 H 0.000001 -0.000016 -0.000000 0.000000 0.000000 0.000000 24 C 0.000001 -0.000005 -0.000000 0.000000 -0.000006 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H -0.000000 -0.000001 0.000017 -0.000000 -0.000020 0.000001 27 H -0.000000 0.000001 0.000000 -0.000000 0.000000 0.000000 28 O 0.000004 -0.000015 0.000001 0.000000 0.000000 -0.000002 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000019 -0.000052 0.000004 -0.005980 -0.005827 -0.026436 2 C -0.002475 0.000121 -0.000034 -0.040091 -0.033502 0.364176 3 C -0.037101 -0.002343 0.003643 0.367202 0.375919 -0.037687 4 C 0.106195 -0.010368 -0.010454 -0.032772 -0.026429 -0.007975 5 C -0.037842 0.003768 -0.001798 0.005457 -0.004957 0.001346 6 H -0.001764 -0.000130 0.003332 -0.000151 0.000028 0.000053 7 H 0.002248 -0.000099 -0.000130 0.000074 0.002073 0.000287 8 H -0.000124 -0.000117 -0.000207 -0.000041 0.000141 0.004663 9 C -0.044407 -0.000373 -0.000697 -0.004967 -0.001839 0.000008 10 H -0.001220 -0.000250 0.003929 -0.000058 0.000044 0.000002 11 H -0.001256 0.003416 -0.000242 0.004681 -0.000194 0.000006 12 H 0.002823 -0.000063 -0.000069 -0.000080 0.001761 -0.000007 13 O 8.145554 0.229267 0.230529 -0.001828 0.002156 -0.000104 14 H 0.229267 0.250143 -0.008304 0.004099 -0.000093 0.000035 15 H 0.230529 -0.008304 0.248249 -0.000151 -0.000080 -0.000038 16 H -0.001828 0.004099 -0.000151 0.550321 -0.025658 0.004835 17 H 0.002156 -0.000093 -0.000080 -0.025658 0.500398 -0.003719 18 H -0.000104 0.000035 -0.000038 0.004835 -0.003719 0.561133 19 H 0.005264 0.000059 -0.000016 -0.003835 0.004540 -0.030679 20 C -0.000000 0.000000 -0.000000 0.000052 0.000411 -0.006423 21 H 0.000000 -0.000000 0.000000 0.000001 -0.000002 -0.000078 22 H -0.000001 -0.000000 -0.000000 0.000004 -0.000022 0.000244 23 H 0.000000 0.000000 -0.000000 0.000003 -0.000001 0.005383 24 C 0.000001 -0.000004 0.000000 0.002616 -0.000443 0.006377 25 H -0.000000 0.000000 -0.000000 -0.000133 -0.000054 -0.000166 26 H -0.000003 -0.000019 0.000000 0.003920 0.001297 -0.000138 27 H -0.000001 0.000033 -0.000000 0.000285 0.000033 -0.000137 28 O -0.000000 0.000000 0.000000 -0.000299 0.012133 0.001778 29 H 0.000000 -0.000000 -0.000000 -0.000043 -0.000444 -0.000163 19 20 21 22 23 24 1 C -0.027414 0.385877 -0.026163 -0.025133 -0.027042 0.372715 2 C 0.373835 -0.064888 0.005516 -0.002169 -0.007367 -0.070893 3 C -0.037401 0.005111 -0.000175 -0.000106 -0.000019 -0.013392 4 C -0.007428 -0.000103 0.000002 -0.000007 -0.000004 0.000311 5 C -0.000957 -0.000006 0.000000 0.000000 -0.000008 -0.000017 6 H -0.000054 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 H 0.000076 -0.000001 -0.000000 0.000000 0.000001 0.000001 8 H 0.000905 0.000017 -0.000000 0.000001 -0.000016 -0.000005 9 C 0.000255 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000017 -0.000000 0.000000 0.000000 0.000000 -0.000006 12 H -0.000005 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 O 0.005264 -0.000000 0.000000 -0.000001 0.000000 0.000001 14 H 0.000059 0.000000 -0.000000 -0.000000 0.000000 -0.000004 15 H -0.000016 -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.003835 0.000052 0.000001 0.000004 0.000003 0.002616 17 H 0.004540 0.000411 -0.000002 -0.000022 -0.000001 -0.000443 18 H -0.030679 -0.006423 -0.000078 0.000244 0.005383 0.006377 19 H 0.555288 -0.002407 -0.000010 0.002329 0.000019 -0.003251 20 C -0.002407 5.186666 0.362892 0.351118 0.363415 -0.074581 21 H -0.000010 0.362892 0.563381 -0.025820 -0.028497 -0.006362 22 H 0.002329 0.351118 -0.025820 0.569872 -0.026041 -0.000646 23 H 0.000019 0.363415 -0.028497 -0.026041 0.560116 0.006416 24 C -0.003251 -0.074581 -0.006362 -0.000646 0.006416 5.221937 25 H -0.000014 -0.005896 0.004257 0.000110 -0.000075 0.363114 26 H 0.000298 0.006071 -0.000070 -0.000108 -0.000219 0.364752 27 H 0.001910 -0.000729 0.000209 0.000677 -0.000126 0.349319 28 O 0.002320 -0.043854 -0.001620 0.003352 0.001393 -0.048424 29 H -0.000158 -0.004385 0.004455 -0.000023 -0.000377 -0.003948 25 26 27 28 29 1 C -0.025954 -0.029526 -0.024715 0.217174 -0.016499 2 C 0.005717 -0.009217 -0.001356 -0.046839 0.005835 3 C 0.000345 -0.000410 0.000002 -0.002851 0.000096 4 C -0.000003 0.000014 -0.000038 0.000132 0.000003 5 C 0.000000 -0.000011 0.000001 -0.000009 0.000001 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 0.000004 -0.000000 8 H -0.000000 -0.000001 0.000001 -0.000015 0.000000 9 C -0.000000 0.000017 0.000000 0.000001 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000020 0.000000 0.000000 -0.000000 12 H -0.000000 0.000001 0.000000 -0.000002 0.000000 13 O -0.000000 -0.000003 -0.000001 -0.000000 0.000000 14 H 0.000000 -0.000019 0.000033 0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000133 0.003920 0.000285 -0.000299 -0.000043 17 H -0.000054 0.001297 0.000033 0.012133 -0.000444 18 H -0.000166 -0.000138 -0.000137 0.001778 -0.000163 19 H -0.000014 0.000298 0.001910 0.002320 -0.000158 20 C -0.005896 0.006071 -0.000729 -0.043854 -0.004385 21 H 0.004257 -0.000070 0.000209 -0.001620 0.004455 22 H 0.000110 -0.000108 0.000677 0.003352 -0.000023 23 H -0.000075 -0.000219 -0.000126 0.001393 -0.000377 24 C 0.363114 0.364752 0.349319 -0.048424 -0.003948 25 H 0.557744 -0.025879 -0.025260 -0.001348 0.003630 26 H -0.025879 0.556944 -0.027643 0.001223 -0.000324 27 H -0.025260 -0.027643 0.570408 0.003436 -0.000074 28 O -0.001348 0.001223 0.003436 8.366593 0.220869 29 H 0.003630 -0.000324 -0.000074 0.220869 0.392793 Mulliken charges: 1 1 C 0.305540 2 C -0.287275 3 C -0.294739 4 C 0.182760 5 C -0.464248 6 H 0.179177 7 H 0.205470 8 H 0.193340 9 C -0.459164 10 H 0.178762 11 H 0.180522 12 H 0.201288 13 O -0.595928 14 H 0.531275 15 H 0.532535 16 H 0.172539 17 H 0.202328 18 H 0.163424 19 H 0.166547 20 C -0.458359 21 H 0.148084 22 H 0.152367 23 H 0.153046 24 C -0.465587 25 H 0.149864 26 H 0.159052 27 H 0.153768 28 O -0.685145 29 H 0.398758 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305540 2 C 0.042697 3 C 0.080127 4 C 0.182760 5 C 0.113739 9 C 0.101408 13 O 0.467882 20 C -0.004863 24 C -0.002903 28 O -0.286387 Electronic spatial extent (au): = 2042.9179 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5231 Y= -3.2587 Z= -4.6451 Tot= 11.0854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6522 YY= -56.8766 ZZ= -54.6140 XY= 3.6350 XZ= 11.5443 YZ= 3.7420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.3954 YY= -11.8290 ZZ= -9.5664 XY= 3.6350 XZ= 11.5443 YZ= 3.7420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.6821 YYY= -7.1419 ZZZ= -12.6305 XYY= -18.3209 XXY= -13.5927 XXZ= -22.3638 XZZ= -24.9460 YZZ= -8.8249 YYZ= -8.3379 XYZ= -10.9192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1442.7612 YYYY= -385.3866 ZZZZ= -317.4005 XXXY= 27.1220 XXXZ= 208.6225 YYYX= 26.8025 YYYZ= 17.3002 ZZZX= 67.9000 ZZZY= 22.5366 XXYY= -360.4535 XXZZ= -275.9364 YYZZ= -115.3044 XXYZ= 22.4174 YYXZ= 21.0690 ZZXY= 13.8814 N-N= 6.116949289355D+02 E-N=-2.294438219109D+03 KE= 4.617511944150D+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 -0.003732178 0.003152679 -0.020615462 2 6 0.020521353 0.011206685 -0.019419751 3 6 -0.026387815 -0.013727644 0.017665577 4 6 0.039178070 0.051085884 -0.016200825 5 6 -0.008318629 -0.021897795 0.006884155 6 1 -0.001055834 0.004526277 0.003701172 7 1 0.001729496 -0.000958144 -0.000561066 8 1 -0.001140419 0.004492701 0.005261897 9 6 -0.014442783 -0.011556687 0.002560771 10 1 0.004701335 0.001257187 0.004090382 11 1 0.005925371 -0.001149192 -0.000074374 12 1 -0.000014807 0.000431738 -0.000211089 13 8 0.016519783 -0.035525121 0.025802782 14 1 -0.021814183 0.033866739 0.022571349 15 1 -0.001547530 -0.005751778 -0.045939840 16 1 0.005224059 0.000636511 0.001167295 17 1 0.003425062 -0.000425060 0.002891808 18 1 -0.003691072 -0.000480479 -0.002799319 19 1 -0.004753491 -0.000680795 -0.001872468 20 6 0.012006331 0.004386942 0.003955311 21 1 -0.003202420 -0.000489240 -0.003983522 22 1 -0.003891056 -0.001978144 -0.000679479 23 1 -0.003740173 0.002192597 -0.000337541 24 6 -0.001843383 0.011810070 0.000445308 25 1 0.001101225 -0.002684570 -0.003477754 26 1 0.002084495 -0.003851067 -0.005624264 27 1 0.000202378 -0.004592626 -0.000468214 28 8 -0.013115051 -0.014531060 -0.032578280 29 1 0.000071865 -0.008766607 0.057845441 ------------------------------------------------------------------- Cartesian Forces: Max 0.057845441 RMS 0.015166078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058019406 RMS 0.009726017 Search for a local minimum. Step number 1 out of a maximum of 162 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 0.00369 0.00369 0.03840 Eigenvalues --- 0.03840 0.03942 0.04739 0.04739 0.04896 Eigenvalues --- 0.04896 0.05270 0.05270 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05848 0.05848 0.07655 0.07655 Eigenvalues --- 0.11701 0.11701 0.15019 0.15019 0.15972 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.32377 0.32377 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 0.34813 0.34813 0.39877 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-4.90147903D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.09775301 RMS(Int)= 0.00189053 Iteration 2 RMS(Cart)= 0.00326146 RMS(Int)= 0.00053318 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00053317 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00551 0.00000 0.01339 0.01339 2.92356 R2 2.91018 -0.00076 0.00000 -0.00184 -0.00184 2.90833 R3 2.91018 0.00320 0.00000 0.00778 0.00778 2.91796 R4 2.83459 -0.03359 0.00000 -0.07320 -0.07320 2.76139 R5 2.91018 0.01177 0.00000 0.02862 0.02862 2.93880 R6 2.05980 0.00042 0.00000 0.00086 0.00086 2.06066 R7 2.05980 0.00216 0.00000 0.00443 0.00443 2.06423 R8 2.91018 0.00787 0.00000 0.01914 0.01914 2.92932 R9 2.05980 0.00156 0.00000 0.00320 0.00320 2.06300 R10 2.05980 0.00030 0.00000 0.00061 0.00061 2.06041 R11 2.91018 -0.00208 0.00000 -0.00505 -0.00505 2.90513 R12 2.91018 -0.00148 0.00000 -0.00361 -0.00361 2.90657 R13 2.83459 0.01010 0.00000 0.02202 0.02202 2.85661 R14 2.05980 0.00370 0.00000 0.00756 0.00756 2.06736 R15 2.05980 0.00024 0.00000 0.00048 0.00048 2.06029 R16 2.05980 -0.00069 0.00000 -0.00142 -0.00142 2.05838 R17 2.05980 0.00409 0.00000 0.00837 0.00837 2.06817 R18 2.05980 0.00378 0.00000 0.00772 0.00772 2.06752 R19 2.05980 0.00040 0.00000 0.00082 0.00082 2.06062 R20 1.98421 -0.04567 0.00000 -0.08287 -0.08287 1.90134 R21 1.98421 -0.04583 0.00000 -0.08316 -0.08316 1.90105 R22 2.05980 0.00398 0.00000 0.00815 0.00815 2.06795 R23 2.05980 0.00321 0.00000 0.00656 0.00656 2.06636 R24 2.05980 0.00346 0.00000 0.00708 0.00708 2.06688 R25 2.05980 0.00347 0.00000 0.00711 0.00711 2.06691 R26 2.05980 0.00008 0.00000 0.00016 0.00016 2.05996 R27 2.05980 0.00351 0.00000 0.00719 0.00719 2.06699 R28 1.98421 -0.05802 0.00000 -0.10527 -0.10527 1.87894 A1 1.91063 -0.00110 0.00000 -0.00249 -0.00328 1.90735 A2 1.91063 0.01280 0.00000 0.06301 0.06316 1.97379 A3 1.91063 -0.01013 0.00000 -0.05435 -0.05442 1.85621 A4 1.91063 -0.00538 0.00000 -0.00729 -0.00780 1.90284 A5 1.91063 0.00397 0.00000 0.00111 0.00060 1.91123 A6 1.91063 -0.00016 0.00000 0.00001 0.00083 1.91146 A7 1.91063 0.02646 0.00000 0.08594 0.08585 1.99648 A8 1.91063 -0.01010 0.00000 -0.04013 -0.04053 1.87011 A9 1.91063 -0.00962 0.00000 -0.02979 -0.03157 1.87907 A10 1.91063 -0.00657 0.00000 -0.01518 -0.01417 1.89646 A11 1.91063 -0.00343 0.00000 0.00819 0.00827 1.91891 A12 1.91063 0.00325 0.00000 -0.00903 -0.01016 1.90048 A13 1.91063 0.03480 0.00000 0.11307 0.11297 2.02361 A14 1.91063 -0.00801 0.00000 -0.01253 -0.01213 1.89850 A15 1.91063 -0.00686 0.00000 -0.00786 -0.00706 1.90357 A16 1.91063 -0.01130 0.00000 -0.03594 -0.03731 1.87332 A17 1.91063 -0.01288 0.00000 -0.04462 -0.04602 1.86461 A18 1.91063 0.00425 0.00000 -0.01212 -0.01379 1.89684 A19 1.91063 0.01296 0.00000 0.07248 0.07176 1.98239 A20 1.91063 -0.00068 0.00000 0.01171 0.01004 1.92067 A21 1.91063 -0.00673 0.00000 -0.04013 -0.03915 1.87148 A22 1.91063 -0.00145 0.00000 0.00712 0.00524 1.91588 A23 1.91063 -0.00680 0.00000 -0.04205 -0.04117 1.86946 A24 1.91063 0.00269 0.00000 -0.00913 -0.00928 1.90135 A25 1.91063 0.00528 0.00000 0.01977 0.01947 1.93010 A26 1.91063 -0.00573 0.00000 -0.02445 -0.02426 1.88637 A27 1.91063 0.00975 0.00000 0.04082 0.04059 1.95122 A28 1.91063 -0.00171 0.00000 -0.01250 -0.01239 1.89824 A29 1.91063 -0.00606 0.00000 -0.01919 -0.01984 1.89079 A30 1.91063 -0.00152 0.00000 -0.00445 -0.00420 1.90643 A31 1.91063 0.00629 0.00000 0.02596 0.02571 1.93634 A32 1.91063 0.00604 0.00000 0.02496 0.02471 1.93534 A33 1.91063 -0.00302 0.00000 -0.01473 -0.01460 1.89603 A34 1.91063 -0.00417 0.00000 -0.01023 -0.01081 1.89983 A35 1.91063 -0.00262 0.00000 -0.01317 -0.01305 1.89759 A36 1.91063 -0.00251 0.00000 -0.01278 -0.01266 1.89797 A37 1.91063 0.00747 0.00000 0.02852 0.02832 1.93895 A38 1.91063 0.00746 0.00000 0.02848 0.02828 1.93891 A39 1.91063 -0.00776 0.00000 -0.03122 -0.03160 1.87903 A40 1.91063 0.00340 0.00000 0.01297 0.01290 1.92353 A41 1.91063 0.00312 0.00000 0.01210 0.01202 1.92266 A42 1.91063 0.00258 0.00000 0.01031 0.01023 1.92087 A43 1.91063 -0.00345 0.00000 -0.01395 -0.01402 1.89661 A44 1.91063 -0.00296 0.00000 -0.01139 -0.01146 1.89917 A45 1.91063 -0.00270 0.00000 -0.01003 -0.01010 1.90053 A46 1.91063 0.00157 0.00000 0.00363 0.00360 1.91423 A47 1.91063 0.00837 0.00000 0.03410 0.03385 1.94449 A48 1.91063 0.00264 0.00000 0.01115 0.01094 1.92157 A49 1.91063 -0.00556 0.00000 -0.02338 -0.02345 1.88718 A50 1.91063 -0.00316 0.00000 -0.01544 -0.01542 1.89521 A51 1.91063 -0.00386 0.00000 -0.01006 -0.01046 1.90017 A52 1.91063 -0.01487 0.00000 -0.05779 -0.05779 1.85284 D1 3.14159 0.00341 0.00000 0.05061 0.05060 -3.09099 D2 -1.04720 0.00538 0.00000 0.06007 0.05933 -0.98786 D3 1.04720 -0.00271 0.00000 0.00619 0.00679 1.05398 D4 1.04720 0.00283 0.00000 0.02247 0.02198 1.06918 D5 3.14159 0.00481 0.00000 0.03194 0.03071 -3.11088 D6 -1.04720 -0.00328 0.00000 -0.02194 -0.02184 -1.06903 D7 -1.04720 0.00140 0.00000 0.01716 0.01779 -1.02941 D8 1.04720 0.00337 0.00000 0.02662 0.02652 1.07372 D9 3.14159 -0.00472 0.00000 -0.02726 -0.02603 3.11557 D10 3.14159 -0.00728 0.00000 -0.04421 -0.04418 3.09741 D11 -1.04720 -0.00751 0.00000 -0.04595 -0.04592 -1.09311 D12 1.04720 -0.00732 0.00000 -0.04451 -0.04448 1.00272 D13 -1.04720 0.00443 0.00000 0.02698 0.02676 -1.02044 D14 1.04720 0.00420 0.00000 0.02524 0.02502 1.07222 D15 3.14159 0.00439 0.00000 0.02668 0.02646 -3.11513 D16 1.04720 0.00337 0.00000 0.02320 0.02339 1.07059 D17 3.14159 0.00314 0.00000 0.02147 0.02166 -3.11994 D18 -1.04720 0.00333 0.00000 0.02290 0.02309 -1.02411 D19 -3.14159 0.00170 0.00000 0.00670 0.00659 -3.13500 D20 -1.04720 0.00098 0.00000 0.00117 0.00100 -1.04620 D21 1.04720 0.00299 0.00000 0.01656 0.01658 1.06378 D22 1.04720 -0.00149 0.00000 -0.02438 -0.02456 1.02263 D23 -3.14159 -0.00221 0.00000 -0.02991 -0.03016 3.11143 D24 -1.04720 -0.00020 0.00000 -0.01452 -0.01457 -1.06177 D25 -1.04720 -0.00297 0.00000 -0.02128 -0.02105 -1.06825 D26 1.04720 -0.00369 0.00000 -0.02681 -0.02665 1.02055 D27 3.14159 -0.00168 0.00000 -0.01142 -0.01106 3.13053 D28 -3.06486 0.00454 0.00000 0.02204 0.02201 -3.04286 D29 -0.97047 -0.00058 0.00000 -0.01361 -0.01337 -0.98384 D30 1.12393 -0.00483 0.00000 -0.02185 -0.02204 1.10188 D31 3.14159 -0.00133 0.00000 -0.01287 -0.01311 3.12848 D32 -1.04720 0.00124 0.00000 0.00468 0.00469 -1.04250 D33 1.04720 -0.00267 0.00000 -0.02266 -0.02344 1.02376 D34 1.04720 -0.00114 0.00000 -0.00706 -0.00715 1.04005 D35 3.14159 0.00143 0.00000 0.01049 0.01066 -3.13093 D36 -1.04720 -0.00248 0.00000 -0.01685 -0.01747 -1.06467 D37 -1.04720 0.00099 0.00000 0.00828 0.00889 -1.03831 D38 1.04720 0.00356 0.00000 0.02583 0.02670 1.07390 D39 3.14159 -0.00034 0.00000 -0.00150 -0.00144 3.14016 D40 -1.04720 0.00258 0.00000 0.01954 0.02038 -1.02682 D41 3.14159 -0.00317 0.00000 -0.04073 -0.04100 3.10059 D42 1.04720 -0.00193 0.00000 -0.01214 -0.01223 1.03497 D43 3.14159 -0.00200 0.00000 -0.01234 -0.01087 3.13072 D44 1.04720 -0.00775 0.00000 -0.07262 -0.07225 0.97494 D45 -1.04720 -0.00651 0.00000 -0.04403 -0.04348 -1.09068 D46 1.04720 0.00760 0.00000 0.05184 0.05156 1.09876 D47 -1.04720 0.00185 0.00000 -0.00844 -0.00982 -1.05702 D48 3.14159 0.00309 0.00000 0.02015 0.01895 -3.12264 D49 3.14159 -0.00149 0.00000 -0.00976 -0.01018 3.13142 D50 -1.04720 -0.00387 0.00000 -0.02793 -0.02851 -1.07571 D51 1.04720 -0.00327 0.00000 -0.02336 -0.02421 1.02299 D52 -1.04720 0.00473 0.00000 0.05333 0.05382 -0.99338 D53 1.04720 0.00235 0.00000 0.03515 0.03549 1.08268 D54 3.14159 0.00295 0.00000 0.03973 0.03979 -3.10181 D55 1.04720 0.00297 0.00000 0.02075 0.02127 1.06846 D56 3.14159 0.00060 0.00000 0.00257 0.00293 -3.13866 D57 -1.04720 0.00120 0.00000 0.00715 0.00723 -1.03997 D58 3.14159 0.00597 0.00000 0.03986 0.03937 -3.10222 D59 -1.04720 0.00841 0.00000 0.05851 0.05839 -0.98881 D60 1.04720 0.00718 0.00000 0.04912 0.04882 1.09601 D61 1.04720 -0.00860 0.00000 -0.06044 -0.06032 0.98688 D62 3.14159 -0.00617 0.00000 -0.04179 -0.04130 3.10029 D63 -1.04720 -0.00739 0.00000 -0.05118 -0.05088 -1.09808 D64 -1.04720 -0.00104 0.00000 -0.00770 -0.00789 -1.05508 D65 1.04720 0.00140 0.00000 0.01094 0.01113 1.05833 D66 3.14159 0.00017 0.00000 0.00155 0.00156 -3.14003 D67 1.00339 -0.00334 0.00000 -0.01468 -0.01526 0.98814 D68 3.09779 -0.00370 0.00000 -0.01801 -0.01838 3.07941 D69 3.09779 0.00426 0.00000 0.02377 0.02415 3.12194 D70 -1.09100 0.00389 0.00000 0.02044 0.02103 -1.06997 D71 -1.09100 -0.00003 0.00000 0.00114 0.00103 -1.08997 D72 1.00339 -0.00040 0.00000 -0.00219 -0.00209 1.00130 Item Value Threshold Converged? Maximum Force 0.058019 0.000450 NO RMS Force 0.009726 0.000300 NO Maximum Displacement 0.422777 0.001800 NO RMS Displacement 0.097234 0.001200 NO Predicted change in Energy=-2.738467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000618 -0.049714 -0.075031 2 6 0 0.004766 -0.020938 1.471775 3 6 0 1.423206 0.011150 2.108543 4 6 0 1.470425 0.058842 3.657220 5 6 0 0.749591 1.276904 4.257303 6 1 0 0.804007 1.256408 5.349758 7 1 0 1.249512 2.176759 3.898138 8 1 0 -0.299773 1.309364 3.967057 9 6 0 2.929978 0.027382 4.141408 10 1 0 2.979406 0.020261 5.234695 11 1 0 3.449089 -0.856228 3.758287 12 1 0 3.438317 0.919304 3.773836 13 8 0 0.758350 -1.174110 4.165033 14 1 0 1.173064 -2.011347 3.791698 15 1 0 0.804924 -1.231642 5.168301 16 1 0 1.969924 -0.879805 1.793760 17 1 0 1.955121 0.892447 1.749123 18 1 0 -0.535734 0.875069 1.778577 19 1 0 -0.540886 -0.900231 1.821519 20 6 0 -1.454103 -0.006345 -0.579111 21 1 0 -1.474286 0.019294 -1.672936 22 1 0 -1.997292 -0.892589 -0.239707 23 1 0 -1.957534 0.885883 -0.196014 24 6 0 0.698000 -1.296352 -0.659948 25 1 0 0.667991 -1.256688 -1.752578 26 1 0 1.742061 -1.349099 -0.351026 27 1 0 0.185055 -2.204262 -0.329803 28 8 0 0.703262 1.154213 -0.511381 29 1 0 0.617428 1.181386 -1.501590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547083 0.000000 3 C 2.607485 1.555145 0.000000 4 C 4.013160 2.632621 1.550130 0.000000 5 C 4.592586 3.162012 2.583226 1.537328 0.000000 6 H 5.637527 4.160427 3.526975 2.177835 1.094002 7 H 4.722931 3.502356 2.814725 2.142993 1.090256 8 H 4.274935 2.844096 2.847471 2.189385 1.089248 9 C 5.135435 3.960573 2.530447 1.538090 2.515715 10 H 6.089223 4.796848 3.492086 2.183332 2.739803 11 H 5.219701 4.217726 2.752853 2.182356 3.476573 12 H 5.251577 4.239436 2.767421 2.150952 2.755153 13 O 4.451791 3.025117 2.464959 1.511653 2.452766 14 H 4.491896 3.272413 2.643118 2.095755 3.347941 15 H 5.434923 3.971192 3.359899 2.095616 2.669416 16 H 2.839800 2.168680 1.091691 2.145469 3.494231 17 H 2.835511 2.171423 1.090321 2.137910 2.809284 18 H 2.139494 1.090456 2.166260 2.867089 2.820924 19 H 2.147597 1.092344 2.184184 2.887039 3.512591 20 C 1.539024 2.516872 3.937347 5.148166 5.467531 21 H 2.174801 3.475402 4.763939 6.089618 6.457162 22 H 2.173537 2.774380 4.246273 5.302483 5.698699 23 H 2.172440 2.730287 4.183963 5.223248 5.226228 24 C 1.544118 2.579050 3.146432 4.590330 5.550105 25 H 2.172093 3.516162 4.133524 5.624982 6.522608 26 H 2.191234 2.846895 2.828679 4.257008 5.396071 27 H 2.177489 2.836387 3.519460 4.761319 5.786083 28 O 1.461262 2.408689 2.947697 4.377855 4.770487 29 H 1.983093 3.265247 3.879664 5.347993 5.761201 6 7 8 9 10 6 H 0.000000 7 H 1.775591 0.000000 8 H 1.770027 1.776909 0.000000 9 C 2.736853 2.739154 3.479248 0.000000 10 H 2.504728 3.070733 3.744556 1.094427 0.000000 11 H 3.740651 3.749228 4.334436 1.094087 1.780061 12 H 3.088165 2.527353 3.763350 1.090432 1.775665 13 O 2.704269 3.397174 2.706743 2.481956 2.739304 14 H 3.638952 4.190155 3.636910 2.713938 3.077749 15 H 2.494658 3.664446 3.019942 2.674977 2.509987 16 H 4.309048 3.780209 3.829779 2.693723 3.697189 17 H 3.797645 2.601077 3.190235 2.724281 3.736185 18 H 3.833231 3.061705 2.243599 4.279334 5.003165 19 H 4.348368 4.121376 3.089301 4.276593 4.988941 20 C 6.468778 5.667559 4.871469 6.442406 7.311432 21 H 7.485940 6.565866 5.903667 7.294121 8.218926 22 H 6.611171 6.089696 5.042523 6.657215 7.454522 23 H 6.206367 5.358506 4.500964 6.590753 7.390215 24 C 6.530268 5.756979 5.403193 5.457749 6.456400 25 H 7.535073 6.637568 6.343139 6.442398 7.469619 26 H 6.337788 5.543435 5.466476 4.846422 5.882725 27 H 6.679577 6.180767 5.571681 5.701452 6.612150 28 O 5.862896 4.559369 4.592011 5.279816 6.283635 29 H 6.854299 5.526967 5.546507 6.206693 7.232198 11 12 13 14 15 11 H 0.000000 12 H 1.775633 0.000000 13 O 2.739811 3.423104 0.000000 14 H 2.552588 3.704107 1.006147 0.000000 15 H 3.020046 3.675032 1.005995 1.624347 0.000000 16 H 2.459238 3.051832 2.679079 2.430459 3.587275 17 H 3.053939 2.509991 3.396990 3.635346 4.186345 18 H 4.774459 4.447033 3.401317 3.912038 4.210205 19 H 4.435415 4.791275 2.693526 2.837923 3.622429 20 C 6.601258 6.613679 5.363350 5.479599 6.295816 21 H 7.382706 7.389927 6.363235 6.402670 7.318618 22 H 6.756356 6.995523 5.203322 5.249286 6.100322 23 H 6.921201 6.698958 5.535190 5.839215 6.394604 24 C 5.223314 5.663649 4.826907 4.533658 5.829589 25 H 6.185831 6.553694 5.918877 5.618149 6.922278 26 H 4.476977 5.003741 4.625267 4.233733 5.599553 27 H 5.402184 6.097559 4.646873 4.242658 5.617773 28 O 5.459992 5.089087 5.224268 5.362646 6.161285 29 H 6.311615 5.988007 6.138309 6.206543 7.095443 16 17 18 19 20 16 H 0.000000 17 H 1.772876 0.000000 18 H 3.059107 2.491090 0.000000 19 H 2.511046 3.073921 1.775827 0.000000 20 C 4.256455 4.225081 2.679362 2.719562 0.000000 21 H 4.968796 4.922775 3.677794 3.732020 1.094312 22 H 4.458021 4.771097 3.055198 2.523852 1.093470 23 H 4.743604 4.369493 2.433237 3.044263 1.093744 24 C 2.794993 3.489244 3.490498 2.801683 2.510418 25 H 3.796522 4.305507 4.296789 3.789804 2.728308 26 H 2.207321 3.079050 3.830207 3.183282 3.474259 27 H 3.073997 4.128519 3.800931 2.618334 2.753149 28 O 3.324957 2.597220 2.618576 3.348293 2.450654 29 H 4.115469 3.527045 3.490431 4.088750 2.559866 21 22 23 24 25 21 H 0.000000 22 H 1.777416 0.000000 23 H 1.779270 1.779453 0.000000 24 C 2.734208 2.757576 3.468320 0.000000 25 H 2.494759 3.086272 3.729193 1.093761 0.000000 26 H 3.736955 3.768760 4.325064 1.090082 1.768195 27 H 3.082470 2.547792 3.762656 1.093804 1.776347 28 O 2.716425 3.399440 2.692822 2.455070 2.711873 29 H 2.398975 3.567980 2.902116 2.618022 2.451480 26 27 28 29 26 H 0.000000 27 H 1.776519 0.000000 28 O 2.715030 3.403066 0.000000 29 H 2.998658 3.608689 0.994294 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.033764 0.009405 0.018563 2 6 0 0.590230 0.432681 -0.342702 3 6 0 -0.518435 -0.394003 0.368588 4 6 0 -1.979299 0.012036 0.046235 5 6 0 -2.302741 1.473771 0.395657 6 1 0 -3.339756 1.710098 0.139552 7 1 0 -2.168810 1.602466 1.469975 8 1 0 -1.652213 2.169430 -0.132862 9 6 0 -2.959387 -0.925446 0.771683 10 1 0 -3.995652 -0.676685 0.522599 11 1 0 -2.771998 -1.969318 0.502900 12 1 0 -2.820511 -0.810126 1.847070 13 8 0 -2.167594 -0.140748 -1.445843 14 1 0 -1.952424 -1.077319 -1.743952 15 1 0 -3.117887 0.053705 -1.712596 16 1 0 -0.404569 -1.444337 0.093593 17 1 0 -0.395482 -0.300275 1.447893 18 1 0 0.481435 1.479719 -0.058152 19 1 0 0.481233 0.347527 -1.426253 20 6 0 3.029926 0.944986 -0.689213 21 1 0 4.055683 0.687109 -0.408427 22 1 0 2.929817 0.850847 -1.774013 23 1 0 2.836685 1.983192 -0.404498 24 6 0 2.351752 -1.450883 -0.369697 25 1 0 3.379661 -1.692345 -0.084371 26 1 0 1.686182 -2.150922 0.135518 27 1 0 2.249753 -1.583123 -1.450676 28 8 0 2.159081 0.168176 1.465758 29 1 0 3.112105 -0.014337 1.682677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2424873 0.6026173 0.6014230 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.7841031232 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.56D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994449 -0.104680 0.003600 -0.009996 Ang= -12.08 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= 10002828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1500 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1413 1146. Error on total polarization charges = 0.00767 SCF Done: E(RB3LYP) = -466.547444605 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0102 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 0.003780766 0.002346616 -0.006141437 2 6 0.012231907 0.002424919 -0.002191332 3 6 -0.018081004 -0.009132584 0.005381472 4 6 0.020861922 0.035704556 -0.014303108 5 6 -0.003988217 -0.014423872 0.000991793 6 1 0.000799294 0.001672995 0.000870946 7 1 0.000533301 0.000825704 -0.000249744 8 1 -0.002007101 0.000926267 -0.000903043 9 6 -0.007894266 -0.009119824 0.001149588 10 1 0.001168671 0.000919821 0.000438345 11 1 0.001880557 0.000417626 -0.000189191 12 1 0.000613565 0.000720999 -0.000245933 13 8 0.003158473 -0.021911477 0.013135138 14 1 -0.008610788 0.013088066 0.008289855 15 1 -0.002061225 -0.001141753 -0.017638935 16 1 0.005137932 -0.000098442 -0.002449158 17 1 0.002932160 -0.000082670 0.000232326 18 1 -0.003844966 0.000899617 0.001245614 19 1 -0.002372670 -0.000162013 0.001678062 20 6 0.004612078 0.002230970 0.004381088 21 1 -0.001053593 -0.000324264 -0.001245536 22 1 -0.002080295 -0.000558038 -0.000849890 23 1 -0.001479857 0.000631114 -0.000469224 24 6 -0.002743121 0.005785382 0.004857904 25 1 -0.000205357 -0.000937531 -0.001411780 26 1 0.002694188 -0.000522763 0.000043595 27 1 0.000455792 -0.002038162 -0.000727192 28 8 -0.007007372 -0.007773957 -0.013606410 29 1 0.002569229 -0.000367301 0.019926186 ------------------------------------------------------------------- Cartesian Forces: Max 0.035704556 RMS 0.007698655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020072859 RMS 0.003498622 Search for a local minimum. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.37D-02 DEPred=-2.74D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1720D+00 Trust test= 8.67D-01 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00241 0.00369 0.00369 0.03215 Eigenvalues --- 0.03377 0.03679 0.04105 0.04433 0.04747 Eigenvalues --- 0.04824 0.05408 0.05453 0.05456 0.05584 Eigenvalues --- 0.05592 0.05598 0.05643 0.05698 0.05723 Eigenvalues --- 0.05761 0.05827 0.06367 0.08508 0.08727 Eigenvalues --- 0.12317 0.12491 0.14914 0.15416 0.15691 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16372 Eigenvalues --- 0.16892 0.22032 0.25106 0.27979 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.29089 Eigenvalues --- 0.31440 0.33758 0.34488 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 0.34813 0.35055 0.38586 0.39877 Eigenvalues --- 0.40020 RFO step: Lambda=-9.14357303D-03 EMin= 2.36810672D-03 Quartic linear search produced a step of 0.30297. Iteration 1 RMS(Cart)= 0.04282879 RMS(Int)= 0.00124593 Iteration 2 RMS(Cart)= 0.00216054 RMS(Int)= 0.00065461 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00065461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92356 -0.00474 0.00406 -0.02371 -0.01965 2.90391 R2 2.90833 -0.00053 -0.00056 -0.00194 -0.00250 2.90583 R3 2.91796 -0.00279 0.00236 -0.01393 -0.01157 2.90639 R4 2.76139 -0.01074 -0.02218 -0.02600 -0.04818 2.71320 R5 2.93880 -0.00734 0.00867 -0.03844 -0.02977 2.90903 R6 2.06066 0.00300 0.00026 0.01064 0.01090 2.07157 R7 2.06423 0.00185 0.00134 0.00576 0.00710 2.07133 R8 2.92932 -0.00828 0.00580 -0.04052 -0.03472 2.89460 R9 2.06300 0.00336 0.00097 0.01147 0.01243 2.07543 R10 2.06041 0.00129 0.00018 0.00453 0.00471 2.06512 R11 2.90513 -0.00624 -0.00153 -0.02628 -0.02781 2.87732 R12 2.90657 -0.00351 -0.00109 -0.01459 -0.01569 2.89088 R13 2.85661 0.01293 0.00667 0.04542 0.05210 2.90870 R14 2.06736 0.00087 0.00229 0.00156 0.00385 2.07121 R15 2.06029 0.00102 0.00015 0.00357 0.00372 2.06400 R16 2.05838 0.00220 -0.00043 0.00826 0.00783 2.06621 R17 2.06817 0.00048 0.00253 -0.00003 0.00251 2.07067 R18 2.06752 0.00062 0.00234 0.00060 0.00294 2.07046 R19 2.06062 0.00096 0.00025 0.00331 0.00356 2.06418 R20 1.90134 -0.01752 -0.02511 -0.03816 -0.06327 1.83807 R21 1.90105 -0.01762 -0.02519 -0.03841 -0.06360 1.83745 R22 2.06795 0.00126 0.00247 0.00281 0.00528 2.07323 R23 2.06636 0.00123 0.00199 0.00304 0.00503 2.07139 R24 2.06688 0.00103 0.00214 0.00221 0.00436 2.07124 R25 2.06691 0.00138 0.00215 0.00347 0.00563 2.07253 R26 2.05996 0.00262 0.00005 0.00943 0.00948 2.06943 R27 2.06699 0.00127 0.00218 0.00305 0.00523 2.07222 R28 1.87894 -0.02007 -0.03189 -0.04156 -0.07345 1.80549 A1 1.90735 0.00005 -0.00099 0.00216 0.00081 1.90816 A2 1.97379 -0.00039 0.01914 -0.02077 -0.00182 1.97197 A3 1.85621 -0.00183 -0.01649 -0.02152 -0.03802 1.81819 A4 1.90284 0.00156 -0.00236 0.03011 0.02749 1.93033 A5 1.91123 0.00017 0.00018 0.00616 0.00589 1.91712 A6 1.91146 0.00037 0.00025 0.00322 0.00331 1.91477 A7 1.99648 -0.00354 0.02601 -0.03585 -0.00984 1.98664 A8 1.87011 0.00066 -0.01228 0.01218 -0.00019 1.86992 A9 1.87907 0.00159 -0.00956 0.01718 0.00709 1.88616 A10 1.89646 0.00190 -0.00429 0.01991 0.01593 1.91239 A11 1.91891 0.00120 0.00251 0.00592 0.00847 1.92737 A12 1.90048 -0.00185 -0.00308 -0.01956 -0.02300 1.87748 A13 2.02361 -0.00206 0.03423 -0.03154 0.00230 2.02590 A14 1.89850 0.00186 -0.00368 0.03456 0.03060 1.92910 A15 1.90357 0.00167 -0.00214 0.00737 0.00547 1.90904 A16 1.87332 0.00127 -0.01131 0.02914 0.01689 1.89021 A17 1.86461 -0.00083 -0.01394 -0.01353 -0.02786 1.83676 A18 1.89684 -0.00207 -0.00418 -0.02782 -0.03243 1.86442 A19 1.98239 0.00124 0.02174 0.00637 0.02308 2.00547 A20 1.92067 0.00103 0.00304 0.03767 0.03744 1.95811 A21 1.87148 -0.00187 -0.01186 -0.04164 -0.05272 1.81876 A22 1.91588 0.00289 0.00159 0.05518 0.05385 1.96973 A23 1.86946 -0.00321 -0.01247 -0.04976 -0.06125 1.80821 A24 1.90135 -0.00040 -0.00281 -0.01409 -0.01518 1.88618 A25 1.93010 0.00157 0.00590 0.00961 0.01530 1.94540 A26 1.88637 -0.00073 -0.00735 -0.00430 -0.01155 1.87482 A27 1.95122 0.00077 0.01230 -0.00158 0.01052 1.96174 A28 1.89824 -0.00097 -0.00376 -0.00897 -0.01263 1.88561 A29 1.89079 -0.00028 -0.00601 0.01127 0.00480 1.89559 A30 1.90643 -0.00042 -0.00127 -0.00659 -0.00776 1.89867 A31 1.93634 0.00137 0.00779 0.00588 0.01342 1.94976 A32 1.93534 0.00222 0.00749 0.01347 0.02072 1.95606 A33 1.89603 -0.00065 -0.00442 -0.00550 -0.00981 1.88622 A34 1.89983 -0.00100 -0.00327 0.00277 -0.00103 1.89880 A35 1.89759 -0.00090 -0.00395 -0.00856 -0.01243 1.88516 A36 1.89797 -0.00114 -0.00384 -0.00881 -0.01253 1.88544 A37 1.93895 0.00358 0.00858 0.02648 0.03440 1.97336 A38 1.93891 0.00325 0.00857 0.02400 0.03190 1.97082 A39 1.87903 -0.00276 -0.00957 -0.00206 -0.01279 1.86624 A40 1.92353 0.00064 0.00391 -0.00001 0.00386 1.92739 A41 1.92266 0.00231 0.00364 0.01549 0.01901 1.94166 A42 1.92087 0.00132 0.00310 0.00874 0.01171 1.93258 A43 1.89661 -0.00174 -0.00425 -0.01202 -0.01631 1.88030 A44 1.89917 -0.00115 -0.00347 -0.00736 -0.01086 1.88831 A45 1.90053 -0.00149 -0.00306 -0.00544 -0.00871 1.89182 A46 1.91423 0.00048 0.00109 0.00166 0.00273 1.91696 A47 1.94449 0.00052 0.01026 -0.00369 0.00642 1.95091 A48 1.92157 0.00231 0.00331 0.01567 0.01884 1.94042 A49 1.88718 -0.00068 -0.00711 -0.00082 -0.00794 1.87924 A50 1.89521 -0.00156 -0.00467 -0.00915 -0.01384 1.88137 A51 1.90017 -0.00118 -0.00317 -0.00421 -0.00761 1.89256 A52 1.85284 0.00110 -0.01751 0.02239 0.00488 1.85772 D1 -3.09099 0.00095 0.01533 0.00797 0.02322 -3.06777 D2 -0.98786 0.00160 0.01798 0.01935 0.03702 -0.95084 D3 1.05398 0.00059 0.00206 0.01154 0.01370 1.06769 D4 1.06918 -0.00082 0.00666 -0.01809 -0.01148 1.05769 D5 -3.11088 -0.00017 0.00930 -0.00672 0.00232 -3.10856 D6 -1.06903 -0.00118 -0.00662 -0.01452 -0.02100 -1.09003 D7 -1.02941 0.00016 0.00539 0.00445 0.01000 -1.01941 D8 1.07372 0.00082 0.00803 0.01582 0.02380 1.09751 D9 3.11557 -0.00020 -0.00789 0.00801 0.00048 3.11604 D10 3.09741 -0.00079 -0.01339 -0.00044 -0.01388 3.08353 D11 -1.09311 -0.00108 -0.01391 -0.00550 -0.01951 -1.11263 D12 1.00272 -0.00062 -0.01348 0.00313 -0.01035 0.99237 D13 -1.02044 -0.00022 0.00811 -0.00514 0.00289 -1.01755 D14 1.07222 -0.00051 0.00758 -0.01020 -0.00274 1.06948 D15 -3.11513 -0.00005 0.00802 -0.00157 0.00642 -3.10871 D16 1.07059 0.00128 0.00709 0.02072 0.02793 1.09852 D17 -3.11994 0.00099 0.00656 0.01566 0.02230 -3.09764 D18 -1.02411 0.00145 0.00700 0.02430 0.03146 -0.99264 D19 -3.13500 0.00090 0.00200 0.00870 0.01073 -3.12427 D20 -1.04620 0.00069 0.00030 0.00642 0.00670 -1.03950 D21 1.06378 0.00110 0.00502 0.00926 0.01437 1.07816 D22 1.02263 -0.00002 -0.00744 -0.00168 -0.00917 1.01347 D23 3.11143 -0.00023 -0.00914 -0.00396 -0.01320 3.09823 D24 -1.06177 0.00018 -0.00442 -0.00112 -0.00552 -1.06730 D25 -1.06825 -0.00140 -0.00638 -0.02937 -0.03574 -1.10399 D26 1.02055 -0.00161 -0.00807 -0.03165 -0.03977 0.98077 D27 3.13053 -0.00119 -0.00335 -0.02881 -0.03210 3.09843 D28 -3.04286 -0.00054 0.00667 -0.04355 -0.03686 -3.07972 D29 -0.98384 -0.00141 -0.00405 -0.04979 -0.05373 -1.03758 D30 1.10188 0.00083 -0.00668 -0.00727 -0.01408 1.08780 D31 3.12848 -0.00120 -0.00397 -0.02685 -0.03104 3.09744 D32 -1.04250 0.00048 0.00142 0.01623 0.01779 -1.02472 D33 1.02376 0.00002 -0.00710 0.00691 -0.00043 1.02332 D34 1.04005 -0.00111 -0.00216 -0.03341 -0.03572 1.00433 D35 -3.13093 0.00057 0.00323 0.00967 0.01310 -3.11783 D36 -1.06467 0.00011 -0.00529 0.00035 -0.00512 -1.06979 D37 -1.03831 -0.00070 0.00269 -0.02512 -0.02239 -1.06069 D38 1.07390 0.00098 0.00809 0.01796 0.02644 1.10033 D39 3.14016 0.00052 -0.00044 0.00864 0.00822 -3.13481 D40 -1.02682 0.00392 0.00617 0.09628 0.10291 -0.92390 D41 3.10059 -0.00156 -0.01242 -0.00953 -0.02221 3.07838 D42 1.03497 -0.00056 -0.00371 0.01089 0.00716 1.04212 D43 3.13072 0.00191 -0.00329 0.05019 0.04750 -3.10496 D44 0.97494 -0.00357 -0.02189 -0.05561 -0.07762 0.89733 D45 -1.09068 -0.00256 -0.01317 -0.03519 -0.04825 -1.13893 D46 1.09876 0.00409 0.01562 0.07479 0.09055 1.18931 D47 -1.05702 -0.00138 -0.00298 -0.03102 -0.03457 -1.09159 D48 -3.12264 -0.00038 0.00574 -0.01060 -0.00521 -3.12785 D49 3.13142 -0.00192 -0.00308 -0.04412 -0.04771 3.08371 D50 -1.07571 -0.00263 -0.00864 -0.05206 -0.06134 -1.13705 D51 1.02299 -0.00316 -0.00734 -0.06400 -0.07213 0.95086 D52 -0.99338 0.00253 0.01631 0.05195 0.06917 -0.92421 D53 1.08268 0.00182 0.01075 0.04401 0.05553 1.13821 D54 -3.10181 0.00129 0.01205 0.03206 0.04474 -3.05707 D55 1.06846 0.00178 0.00644 0.03654 0.04301 1.11147 D56 -3.13866 0.00107 0.00089 0.02860 0.02937 -3.10929 D57 -1.03997 0.00054 0.00219 0.01666 0.01858 -1.02138 D58 -3.10222 0.00145 0.01193 0.02633 0.03857 -3.06365 D59 -0.98881 0.00262 0.01769 0.04294 0.06126 -0.92755 D60 1.09601 0.00214 0.01479 0.03677 0.05202 1.14803 D61 0.98688 -0.00290 -0.01828 -0.04742 -0.06631 0.92056 D62 3.10029 -0.00174 -0.01251 -0.03082 -0.04363 3.05666 D63 -1.09808 -0.00221 -0.01541 -0.03699 -0.05286 -1.15094 D64 -1.05508 -0.00045 -0.00239 -0.01067 -0.01323 -1.06831 D65 1.05833 0.00071 0.00337 0.00593 0.00946 1.06779 D66 -3.14003 0.00024 0.00047 -0.00023 0.00022 -3.13981 D67 0.98814 0.00006 -0.00462 0.01783 0.01195 1.00009 D68 3.07941 0.00113 -0.00557 0.04883 0.04259 3.12200 D69 3.12194 -0.00131 0.00732 -0.02583 -0.01797 3.10397 D70 -1.06997 -0.00024 0.00637 0.00518 0.01267 -1.05731 D71 -1.08997 0.00011 0.00031 0.00422 0.00437 -1.08560 D72 1.00130 0.00118 -0.00063 0.03522 0.03501 1.03631 Item Value Threshold Converged? Maximum Force 0.020073 0.000450 NO RMS Force 0.003499 0.000300 NO Maximum Displacement 0.198777 0.001800 NO RMS Displacement 0.043857 0.001200 NO Predicted change in Energy=-5.955473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001710 -0.064214 -0.053243 2 6 0 0.015744 -0.025928 1.482863 3 6 0 1.430852 0.002775 2.088156 4 6 0 1.508299 0.102151 3.614722 5 6 0 0.717950 1.252513 4.223301 6 1 0 0.764658 1.236177 5.318221 7 1 0 1.176245 2.182261 3.879084 8 1 0 -0.332114 1.243701 3.918688 9 6 0 2.948614 0.034820 4.125811 10 1 0 2.990304 0.027436 5.220746 11 1 0 3.479414 -0.845380 3.746435 12 1 0 3.475050 0.924808 3.773760 13 8 0 0.765828 -1.150707 4.113002 14 1 0 1.144251 -1.979031 3.771305 15 1 0 0.754286 -1.223483 5.082545 16 1 0 2.003606 -0.878823 1.770452 17 1 0 1.966865 0.879249 1.715698 18 1 0 -0.533262 0.871872 1.789883 19 1 0 -0.540278 -0.895862 1.850958 20 6 0 -1.455432 0.016514 -0.547910 21 1 0 -1.485670 0.050137 -1.644083 22 1 0 -2.034148 -0.856437 -0.224567 23 1 0 -1.946261 0.918291 -0.164227 24 6 0 0.698344 -1.305774 -0.631071 25 1 0 0.671313 -1.271943 -1.726954 26 1 0 1.748723 -1.358860 -0.325911 27 1 0 0.197453 -2.227532 -0.311790 28 8 0 0.712001 1.119200 -0.442565 29 1 0 0.672324 1.157384 -1.396402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536682 0.000000 3 C 2.577269 1.539394 0.000000 4 C 3.970110 2.605561 1.531756 0.000000 5 C 4.532164 3.104433 2.574668 1.522613 0.000000 6 H 5.579513 4.106549 3.521138 2.177366 1.096037 7 H 4.679468 3.459008 2.832385 2.122970 1.092223 8 H 4.194764 2.768791 2.828213 2.186926 1.093390 9 C 5.116514 3.948492 2.540996 1.529788 2.543253 10 H 6.064281 4.777303 3.499374 2.186603 2.767544 11 H 5.212102 4.218089 2.768730 2.190995 3.500605 12 H 5.264217 4.256630 2.805379 2.137795 2.812663 13 O 4.373464 2.957260 2.423381 1.539220 2.406226 14 H 4.427970 3.213270 2.615853 2.118577 3.290731 15 H 5.318999 3.864879 3.305724 2.116682 2.621102 16 H 2.830326 2.182140 1.098271 2.146852 3.494563 17 H 2.809726 2.163430 1.092813 2.102488 2.826161 18 H 2.134459 1.096227 2.168419 2.844377 2.762597 19 H 2.146550 1.096102 2.179257 2.881590 3.438991 20 C 1.537699 2.508027 3.908922 5.110630 5.386626 21 H 2.178528 3.469556 4.736872 6.051577 6.381837 22 H 2.188098 2.794122 4.253605 5.311117 5.639614 23 H 2.181493 2.730186 4.161285 5.184643 5.143940 24 C 1.537996 2.563721 3.105328 4.545881 5.487270 25 H 2.170916 3.505032 4.093516 5.578726 6.463790 26 H 2.194191 2.837532 2.789769 4.209626 5.345754 27 H 2.187797 2.846200 3.500754 4.750077 5.740093 28 O 1.435766 2.345925 2.857919 4.257941 4.667774 29 H 1.936672 3.181429 3.748417 5.188809 5.620693 6 7 8 9 10 6 H 0.000000 7 H 1.770761 0.000000 8 H 1.778105 1.776967 0.000000 9 C 2.763107 2.795294 3.502494 0.000000 10 H 2.534572 3.119958 3.770028 1.095753 0.000000 11 H 3.764743 3.806415 4.349905 1.095640 1.781748 12 H 3.135049 2.622362 3.823243 1.092315 1.770317 13 O 2.673905 3.366280 2.641292 2.483987 2.750165 14 H 3.588119 4.162811 3.547869 2.727086 3.087831 15 H 2.470946 3.636682 2.936294 2.704393 2.565867 16 H 4.312178 3.808030 3.817802 2.697313 3.701271 17 H 3.814560 2.646348 3.204885 2.735970 3.749450 18 H 3.777100 3.000716 2.170375 4.275590 4.989931 19 H 4.274384 4.066274 2.982711 4.267726 4.967188 20 C 6.389669 5.586990 4.766375 6.421808 7.282999 21 H 7.412445 6.491311 5.805145 7.277003 8.195165 22 H 6.552469 6.031605 4.947126 6.674432 7.461754 23 H 6.124326 5.262701 4.402449 6.568466 7.359431 24 C 6.469929 5.721562 5.316198 5.430361 6.424506 25 H 7.478894 6.604100 6.261677 6.414716 7.438860 26 H 6.289580 5.527137 5.396278 4.816628 5.850533 27 H 6.634457 6.161796 5.497894 5.690292 6.594986 28 O 5.762214 4.474625 4.486223 5.200805 6.201266 29 H 6.715720 5.397690 5.409854 6.077539 7.101863 11 12 13 14 15 11 H 0.000000 12 H 1.770404 0.000000 13 O 2.755203 3.429683 0.000000 14 H 2.595915 3.723562 0.972666 0.000000 15 H 3.058509 3.705486 0.972339 1.562778 0.000000 16 H 2.466503 3.071071 2.663373 2.439747 3.556621 17 H 3.063665 2.551924 3.363075 3.615519 4.150600 18 H 4.783160 4.472710 3.342955 3.855870 4.109734 19 H 4.444469 4.809871 2.624443 2.774640 3.496625 20 C 6.598255 6.619024 5.293440 5.421824 6.174340 21 H 7.383204 7.397757 6.297245 6.352986 7.203265 22 H 6.794729 7.036385 5.171167 5.227755 6.006290 23 H 6.916774 6.700626 5.470911 5.782227 6.277640 24 C 5.206618 5.664638 4.747086 4.475826 5.714482 25 H 6.166472 6.553206 5.841979 5.563676 6.810177 26 H 4.454543 5.000264 4.551193 4.187741 5.500784 27 H 5.399148 6.113232 4.589268 4.198790 5.515163 28 O 5.391277 5.044762 5.090046 5.248102 6.001399 29 H 6.191897 5.885570 5.974074 6.063416 6.903042 16 17 18 19 20 16 H 0.000000 17 H 1.759308 0.000000 18 H 3.082371 2.501238 0.000000 19 H 2.545215 3.074911 1.768803 0.000000 20 C 4.259270 4.192893 2.654677 2.724794 0.000000 21 H 4.969614 4.888307 3.657109 3.742191 1.097105 22 H 4.503783 4.773399 3.049216 2.557539 1.096132 23 H 4.751216 4.341451 2.411901 3.054326 1.096051 24 C 2.766461 3.448302 3.481380 2.804047 2.528658 25 H 3.763163 4.261212 4.291280 3.796161 2.751965 26 H 2.165672 3.037249 3.828864 3.192593 3.493930 27 H 3.068702 4.110183 3.815400 2.644819 2.797056 28 O 3.249274 2.508059 2.568204 3.299837 2.434088 29 H 3.993421 3.382065 3.418679 4.028842 2.559076 21 22 23 24 25 21 H 0.000000 22 H 1.771364 0.000000 23 H 1.776460 1.777927 0.000000 24 C 2.763079 2.798867 3.486882 0.000000 25 H 2.531272 3.122391 3.753789 1.096738 0.000000 26 H 3.766185 3.817435 4.343324 1.095096 1.769545 27 H 3.129806 2.620601 3.809657 1.096572 1.772112 28 O 2.723288 3.389985 2.680335 2.432328 2.714567 29 H 2.438089 3.571227 2.903861 2.579448 2.451712 26 27 28 29 26 H 0.000000 27 H 1.777984 0.000000 28 O 2.688714 3.388580 0.000000 29 H 2.938719 3.586020 0.955425 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.015723 -0.000742 0.019213 2 6 0 0.582668 0.462599 -0.285846 3 6 0 -0.505618 -0.446131 0.313803 4 6 0 -1.953719 0.001201 0.092047 5 6 0 -2.255132 1.431825 0.517272 6 1 0 -3.288181 1.711334 0.280668 7 1 0 -2.130451 1.483941 1.601103 8 1 0 -1.582047 2.155906 0.050192 9 6 0 -2.961416 -1.008026 0.645455 10 1 0 -3.992851 -0.719669 0.413792 11 1 0 -2.783388 -2.019374 0.263474 12 1 0 -2.853737 -1.033292 1.732156 13 8 0 -2.107279 0.038654 -1.439036 14 1 0 -1.908966 -0.814054 -1.862876 15 1 0 -3.000844 0.295333 -1.723816 16 1 0 -0.400374 -1.472681 -0.062119 17 1 0 -0.382203 -0.492367 1.398640 18 1 0 0.478090 1.476367 0.117948 19 1 0 0.470564 0.526752 -1.374311 20 6 0 3.012809 1.031195 -0.533458 21 1 0 4.040447 0.747980 -0.273862 22 1 0 2.950749 1.098113 -1.625784 23 1 0 2.815364 2.024511 -0.114334 24 6 0 2.324549 -1.401994 -0.534457 25 1 0 3.350721 -1.687511 -0.273139 26 1 0 1.652470 -2.160237 -0.118989 27 1 0 2.238627 -1.423876 -1.627438 28 8 0 2.080680 -0.021652 1.453356 29 1 0 2.979612 -0.252749 1.679968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2595475 0.6195657 0.6147924 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.4234842971 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.39D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998203 -0.059781 0.003638 0.001752 Ang= -6.87 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= 10189947. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1402 936. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1336 1305. Error on total polarization charges = 0.00777 SCF Done: E(RB3LYP) = -466.551999162 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0096 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 0.000130293 -0.000269089 0.002073698 2 6 0.000742320 -0.002569159 0.002565122 3 6 -0.003166441 -0.000914942 0.001919572 4 6 0.008274832 0.012410570 -0.005429775 5 6 -0.000481359 -0.001483130 0.000996885 6 1 0.000920022 0.000389117 -0.000921237 7 1 -0.000502160 0.001465381 0.000401316 8 1 0.001528988 -0.000359947 0.000037050 9 6 -0.003515653 -0.002652931 0.001252096 10 1 -0.000369378 0.000524236 -0.000790555 11 1 -0.000932686 0.000598127 -0.000519664 12 1 0.000605582 0.000795769 -0.000187621 13 8 -0.007621198 -0.004122378 0.000232884 14 1 0.003777836 -0.008405705 -0.004288488 15 1 -0.001268265 0.000259113 0.010271052 16 1 0.000209831 0.001694669 0.000395764 17 1 0.001028530 -0.000080148 -0.001869087 18 1 0.000026574 -0.001152138 -0.000260020 19 1 -0.000397223 0.000680071 0.001008489 20 6 0.000383213 -0.000383347 -0.000416807 21 1 -0.000011791 -0.000021904 -0.000028239 22 1 0.000196530 0.000102956 -0.000147027 23 1 0.000774924 -0.000293096 -0.000031626 24 6 -0.001187535 -0.000435954 0.000113990 25 1 -0.000118702 -0.000335572 -0.000059776 26 1 -0.000811193 0.000558630 -0.000472152 27 1 0.000255393 0.000253391 -0.000235047 28 8 0.000547550 0.001276454 0.010617075 29 1 0.000981165 0.002470957 -0.016227874 ------------------------------------------------------------------- Cartesian Forces: Max 0.016227874 RMS 0.003399084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016256098 RMS 0.002349406 Search for a local minimum. Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.55D-03 DEPred=-5.96D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1314D+00 Trust test= 7.65D-01 RLast= 3.77D-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 0.00240 0.00368 0.00369 0.03098 Eigenvalues --- 0.03213 0.03369 0.03435 0.04286 0.04634 Eigenvalues --- 0.04727 0.05244 0.05261 0.05333 0.05427 Eigenvalues --- 0.05519 0.05565 0.05738 0.05802 0.05848 Eigenvalues --- 0.05930 0.06509 0.06698 0.08458 0.08801 Eigenvalues --- 0.12276 0.12593 0.14955 0.15269 0.15677 Eigenvalues --- 0.15906 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 0.16076 0.16487 Eigenvalues --- 0.17088 0.21870 0.24081 0.27261 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28565 0.29447 Eigenvalues --- 0.32642 0.33749 0.34769 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 0.34877 0.36543 0.39786 0.39877 Eigenvalues --- 0.48686 RFO step: Lambda=-2.18443561D-03 EMin= 2.35813952D-03 Quartic linear search produced a step of -0.16693. Iteration 1 RMS(Cart)= 0.04212207 RMS(Int)= 0.00076337 Iteration 2 RMS(Cart)= 0.00095202 RMS(Int)= 0.00007517 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00007517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90391 0.00474 0.00328 0.00800 0.01128 2.91519 R2 2.90583 -0.00111 0.00042 -0.00380 -0.00338 2.90245 R3 2.90639 -0.00065 0.00193 -0.00518 -0.00325 2.90314 R4 2.71320 0.00538 0.00804 0.00307 0.01111 2.72432 R5 2.90903 -0.00082 0.00497 -0.01117 -0.00620 2.90283 R6 2.07157 -0.00103 -0.00182 0.00045 -0.00137 2.07020 R7 2.07133 -0.00000 -0.00119 0.00175 0.00057 2.07190 R8 2.89460 0.00105 0.00580 -0.00684 -0.00105 2.89355 R9 2.07543 -0.00137 -0.00208 -0.00001 -0.00208 2.07335 R10 2.06512 0.00108 -0.00079 0.00378 0.00299 2.06811 R11 2.87732 -0.00055 0.00464 -0.00888 -0.00424 2.87308 R12 2.89088 -0.00402 0.00262 -0.01566 -0.01304 2.87784 R13 2.90870 0.01448 -0.00870 0.04997 0.04128 2.94998 R14 2.07121 -0.00088 -0.00064 -0.00130 -0.00194 2.06927 R15 2.06400 0.00090 -0.00062 0.00311 0.00249 2.06649 R16 2.06621 -0.00147 -0.00131 -0.00135 -0.00265 2.06355 R17 2.07067 -0.00080 -0.00042 -0.00150 -0.00192 2.06876 R18 2.07046 -0.00075 -0.00049 -0.00123 -0.00172 2.06874 R19 2.06418 0.00099 -0.00059 0.00327 0.00268 2.06685 R20 1.83807 0.01014 0.01056 0.00679 0.01735 1.85543 R21 1.83745 0.01023 0.01062 0.00691 0.01753 1.85498 R22 2.07323 0.00003 -0.00088 0.00122 0.00034 2.07357 R23 2.07139 -0.00024 -0.00084 0.00058 -0.00026 2.07113 R24 2.07124 -0.00060 -0.00073 -0.00047 -0.00120 2.07004 R25 2.07253 0.00006 -0.00094 0.00141 0.00047 2.07300 R26 2.06943 -0.00094 -0.00158 0.00032 -0.00127 2.06817 R27 2.07222 -0.00041 -0.00087 0.00021 -0.00066 2.07156 R28 1.80549 0.01626 0.01226 0.01744 0.02970 1.83519 A1 1.90816 -0.00016 -0.00014 -0.00097 -0.00107 1.90709 A2 1.97197 -0.00012 0.00030 0.00018 0.00048 1.97246 A3 1.81819 0.00168 0.00635 0.00982 0.01617 1.83436 A4 1.93033 -0.00040 -0.00459 -0.00246 -0.00706 1.92327 A5 1.91712 -0.00071 -0.00098 -0.00618 -0.00714 1.90999 A6 1.91477 -0.00021 -0.00055 -0.00001 -0.00057 1.91420 A7 1.98664 0.00064 0.00164 -0.00013 0.00146 1.98810 A8 1.86992 -0.00059 0.00003 -0.00599 -0.00595 1.86397 A9 1.88616 0.00063 -0.00118 0.01363 0.01240 1.89856 A10 1.91239 -0.00007 -0.00266 0.00048 -0.00218 1.91021 A11 1.92737 -0.00033 -0.00141 0.00596 0.00447 1.93184 A12 1.87748 -0.00033 0.00384 -0.01522 -0.01134 1.86614 A13 2.02590 0.00253 -0.00038 0.01099 0.01061 2.03651 A14 1.92910 -0.00004 -0.00511 0.01156 0.00646 1.93557 A15 1.90904 -0.00133 -0.00091 -0.00465 -0.00559 1.90345 A16 1.89021 -0.00129 -0.00282 0.00241 -0.00041 1.88980 A17 1.83676 0.00025 0.00465 -0.00054 0.00411 1.84087 A18 1.86442 -0.00030 0.00541 -0.02356 -0.01815 1.84627 A19 2.00547 0.00030 -0.00385 0.01592 0.01275 2.01821 A20 1.95811 -0.00001 -0.00625 0.01289 0.00691 1.96503 A21 1.81876 0.00087 0.00880 -0.00913 -0.00032 1.81844 A22 1.96973 -0.00003 -0.00899 0.01425 0.00536 1.97508 A23 1.80821 0.00015 0.01023 -0.01914 -0.00901 1.79920 A24 1.88618 -0.00133 0.00253 -0.02352 -0.02126 1.86492 A25 1.94540 -0.00050 -0.00255 0.00080 -0.00174 1.94366 A26 1.87482 0.00202 0.00193 0.00751 0.00943 1.88425 A27 1.96174 -0.00092 -0.00176 -0.00208 -0.00381 1.95793 A28 1.88561 -0.00087 0.00211 -0.00884 -0.00674 1.87887 A29 1.89559 0.00075 -0.00080 0.00573 0.00497 1.90056 A30 1.89867 -0.00049 0.00130 -0.00365 -0.00236 1.89632 A31 1.94976 -0.00028 -0.00224 0.00234 0.00013 1.94990 A32 1.95606 -0.00116 -0.00346 -0.00050 -0.00393 1.95213 A33 1.88622 0.00042 0.00164 -0.00115 0.00047 1.88669 A34 1.89880 0.00093 0.00017 0.00623 0.00646 1.90526 A35 1.88516 -0.00010 0.00207 -0.00412 -0.00205 1.88311 A36 1.88544 0.00022 0.00209 -0.00326 -0.00119 1.88425 A37 1.97336 -0.00022 -0.00574 0.01183 0.00611 1.97947 A38 1.97082 -0.00005 -0.00533 0.01204 0.00674 1.97756 A39 1.86624 0.00079 0.00213 0.00861 0.01078 1.87702 A40 1.92739 0.00013 -0.00064 0.00136 0.00072 1.92811 A41 1.94166 0.00009 -0.00317 0.00566 0.00251 1.94417 A42 1.93258 -0.00082 -0.00195 -0.00151 -0.00345 1.92913 A43 1.88030 -0.00003 0.00272 -0.00377 -0.00105 1.87925 A44 1.88831 0.00027 0.00181 -0.00203 -0.00021 1.88810 A45 1.89182 0.00040 0.00145 0.00002 0.00150 1.89333 A46 1.91696 0.00032 -0.00046 0.00156 0.00111 1.91806 A47 1.95091 -0.00054 -0.00107 -0.00158 -0.00264 1.94827 A48 1.94042 0.00030 -0.00315 0.00696 0.00382 1.94424 A49 1.87924 -0.00001 0.00133 -0.00279 -0.00147 1.87778 A50 1.88137 -0.00030 0.00231 -0.00519 -0.00288 1.87849 A51 1.89256 0.00023 0.00127 0.00058 0.00187 1.89443 A52 1.85772 0.00439 -0.00082 0.02487 0.02406 1.88178 D1 -3.06777 0.00007 -0.00388 0.04512 0.04126 -3.02651 D2 -0.95084 -0.00003 -0.00618 0.04143 0.03526 -0.91558 D3 1.06769 -0.00040 -0.00229 0.02746 0.02515 1.09284 D4 1.05769 0.00080 0.00192 0.04890 0.05083 1.10853 D5 -3.10856 0.00070 -0.00039 0.04521 0.04483 -3.06373 D6 -1.09003 0.00032 0.00351 0.03124 0.03472 -1.05532 D7 -1.01941 0.00006 -0.00167 0.04268 0.04103 -0.97839 D8 1.09751 -0.00004 -0.00397 0.03899 0.03503 1.13254 D9 3.11604 -0.00042 -0.00008 0.02502 0.02491 3.14095 D10 3.08353 0.00062 0.00232 0.00572 0.00804 3.09157 D11 -1.11263 0.00072 0.00326 0.00556 0.00883 -1.10380 D12 0.99237 0.00073 0.00173 0.00834 0.01007 1.00244 D13 -1.01755 0.00008 -0.00048 0.00356 0.00307 -1.01448 D14 1.06948 0.00018 0.00046 0.00340 0.00385 1.07334 D15 -3.10871 0.00019 -0.00107 0.00618 0.00509 -3.10362 D16 1.09852 -0.00091 -0.00466 -0.00212 -0.00678 1.09174 D17 -3.09764 -0.00081 -0.00372 -0.00228 -0.00599 -3.10363 D18 -0.99264 -0.00080 -0.00525 0.00051 -0.00475 -0.99739 D19 -3.12427 -0.00092 -0.00179 -0.04405 -0.04584 3.11307 D20 -1.03950 -0.00106 -0.00112 -0.04752 -0.04863 -1.08814 D21 1.07816 -0.00093 -0.00240 -0.04298 -0.04539 1.03277 D22 1.01347 -0.00032 0.00153 -0.04107 -0.03955 0.97392 D23 3.09823 -0.00047 0.00220 -0.04454 -0.04234 3.05589 D24 -1.06730 -0.00034 0.00092 -0.04000 -0.03909 -1.10639 D25 -1.10399 0.00097 0.00597 -0.03175 -0.02578 -1.12977 D26 0.98077 0.00082 0.00664 -0.03522 -0.02857 0.95220 D27 3.09843 0.00095 0.00536 -0.03068 -0.02532 3.07311 D28 -3.07972 -0.00014 0.00615 -0.05018 -0.04400 -3.12372 D29 -1.03758 0.00024 0.00897 -0.04894 -0.04000 -1.07758 D30 1.08780 -0.00086 0.00235 -0.05600 -0.05365 1.03416 D31 3.09744 -0.00026 0.00518 -0.03243 -0.02726 3.07019 D32 -1.02472 -0.00009 -0.00297 -0.01088 -0.01385 -1.03857 D33 1.02332 -0.00129 0.00007 -0.03560 -0.03552 0.98780 D34 1.00433 0.00011 0.00596 -0.02502 -0.01907 0.98526 D35 -3.11783 0.00029 -0.00219 -0.00348 -0.00567 -3.12349 D36 -1.06979 -0.00091 0.00085 -0.02820 -0.02734 -1.09713 D37 -1.06069 0.00076 0.00374 -0.01026 -0.00653 -1.06722 D38 1.10033 0.00094 -0.00441 0.01129 0.00688 1.10721 D39 -3.13481 -0.00026 -0.00137 -0.01344 -0.01479 3.13358 D40 -0.92390 0.00014 -0.01718 0.04726 0.03006 -0.89384 D41 3.07838 -0.00008 0.00371 -0.00069 0.00300 3.08138 D42 1.04212 0.00100 -0.00119 0.02623 0.02503 1.06715 D43 -3.10496 -0.00061 -0.00793 0.02156 0.01364 -3.09132 D44 0.89733 -0.00084 0.01296 -0.02638 -0.01342 0.88390 D45 -1.13893 0.00024 0.00805 0.00054 0.00860 -1.13033 D46 1.18931 0.00019 -0.01512 0.04769 0.03258 1.22189 D47 -1.09159 -0.00004 0.00577 -0.00026 0.00552 -1.08607 D48 -3.12785 0.00104 0.00087 0.02666 0.02754 -3.10031 D49 3.08371 0.00055 0.00796 0.02901 0.03700 3.12071 D50 -1.13705 0.00044 0.01024 0.02333 0.03361 -1.10345 D51 0.95086 0.00060 0.01204 0.02248 0.03456 0.98542 D52 -0.92421 0.00079 -0.01155 0.07663 0.06500 -0.85921 D53 1.13821 0.00068 -0.00927 0.07095 0.06161 1.19982 D54 -3.05707 0.00084 -0.00747 0.07010 0.06256 -2.99450 D55 1.11147 -0.00072 -0.00718 0.04422 0.03706 1.14854 D56 -3.10929 -0.00083 -0.00490 0.03854 0.03367 -3.07561 D57 -1.02138 -0.00067 -0.00310 0.03768 0.03463 -0.98675 D58 -3.06365 -0.00001 -0.00644 0.01711 0.01060 -3.05305 D59 -0.92755 0.00015 -0.01023 0.02657 0.01624 -0.91131 D60 1.14803 0.00001 -0.00868 0.02151 0.01274 1.16077 D61 0.92056 -0.00040 0.01107 -0.03067 -0.01949 0.90107 D62 3.05666 -0.00024 0.00728 -0.02121 -0.01385 3.04281 D63 -1.15094 -0.00038 0.00882 -0.02626 -0.01735 -1.16829 D64 -1.06831 0.00024 0.00221 -0.00093 0.00129 -1.06702 D65 1.06779 0.00040 -0.00158 0.00853 0.00693 1.07472 D66 -3.13981 0.00026 -0.00004 0.00347 0.00344 -3.13637 D67 1.00009 -0.00052 -0.00200 0.02243 0.02059 1.02068 D68 3.12200 0.00033 -0.00711 0.05195 0.04498 -3.11620 D69 3.10397 0.00026 0.00300 0.02793 0.03076 3.13473 D70 -1.05731 0.00111 -0.00211 0.05745 0.05515 -1.00215 D71 -1.08560 -0.00032 -0.00073 0.02346 0.02277 -1.06283 D72 1.03631 0.00053 -0.00584 0.05299 0.04716 1.08347 Item Value Threshold Converged? Maximum Force 0.016256 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.165484 0.001800 NO RMS Displacement 0.042066 0.001200 NO Predicted change in Energy=-1.364689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005384 -0.067250 -0.060296 2 6 0 0.018313 -0.048163 1.482183 3 6 0 1.427311 -0.004616 2.092486 4 6 0 1.513081 0.113767 3.616694 5 6 0 0.695617 1.235968 4.236324 6 1 0 0.790932 1.243525 5.327151 7 1 0 1.088674 2.185506 3.862542 8 1 0 -0.362312 1.168557 3.974265 9 6 0 2.946923 0.064635 4.127445 10 1 0 2.987398 0.060532 5.221428 11 1 0 3.486113 -0.807804 3.744621 12 1 0 3.463964 0.961838 3.775391 13 8 0 0.801543 -1.172956 4.141078 14 1 0 1.212800 -2.004650 3.819862 15 1 0 0.760475 -1.222225 5.120594 16 1 0 2.015702 -0.876872 1.781447 17 1 0 1.959342 0.868152 1.701432 18 1 0 -0.541215 0.841086 1.792495 19 1 0 -0.536605 -0.919038 1.850612 20 6 0 -1.442891 0.056143 -0.556576 21 1 0 -1.470876 0.095873 -1.652785 22 1 0 -2.048613 -0.800307 -0.239095 23 1 0 -1.905017 0.970783 -0.169522 24 6 0 0.663176 -1.323672 -0.650935 25 1 0 0.600139 -1.298468 -1.745818 26 1 0 1.722049 -1.388929 -0.382050 27 1 0 0.160127 -2.236161 -0.310338 28 8 0 0.749523 1.102163 -0.456624 29 1 0 0.752194 1.137899 -1.427104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542651 0.000000 3 C 2.580750 1.536112 0.000000 4 C 3.978212 2.610878 1.531202 0.000000 5 C 4.542658 3.113362 2.582724 1.520370 0.000000 6 H 5.599982 4.129064 3.525037 2.173365 1.095009 7 H 4.651568 3.435267 2.836266 2.129006 1.093540 8 H 4.235575 2.799241 2.849592 2.181178 1.091986 9 C 5.119299 3.948024 2.540684 1.522887 2.540129 10 H 6.066741 4.775901 3.496912 2.179821 2.757597 11 H 5.209730 4.209670 2.759226 2.181402 3.493658 12 H 5.266241 4.260448 2.813211 2.133156 2.819814 13 O 4.416786 2.991376 2.439945 1.561064 2.413132 14 H 4.501888 3.274047 2.651411 2.149218 3.307949 15 H 5.361506 3.894517 3.331167 2.147791 2.613207 16 H 2.844097 2.183090 1.097169 2.145256 3.497590 17 H 2.792242 2.157613 1.094397 2.106294 2.856215 18 H 2.134638 1.095504 2.163400 2.841975 2.767306 19 H 2.161218 1.096402 2.179824 2.896021 3.442970 20 C 1.535910 2.510485 3.906313 5.114418 5.379321 21 H 2.177607 3.473680 4.736733 6.055718 6.377704 22 H 2.188206 2.792974 4.260451 5.328067 5.630860 23 H 2.176942 2.732321 4.143971 5.172359 5.122997 24 C 1.536275 2.567677 3.138499 4.582709 5.517074 25 H 2.170396 3.510239 4.134108 5.620000 6.497577 26 H 2.190274 2.859324 2.850705 4.276881 5.410455 27 H 2.188754 2.832063 3.515553 4.772234 5.745830 28 O 1.441646 2.369998 2.860476 4.260501 4.695165 29 H 1.969333 3.226341 3.761468 5.202662 5.664559 6 7 8 9 10 6 H 0.000000 7 H 1.766652 0.000000 8 H 1.779296 1.775396 0.000000 9 C 2.734478 2.832200 3.491868 0.000000 10 H 2.497020 3.157093 3.742151 1.094739 0.000000 11 H 3.738496 3.836864 4.332334 1.094728 1.784288 12 H 3.103612 2.673380 3.837014 1.093731 1.769320 13 O 2.691888 3.382203 2.620127 2.476787 2.732510 14 H 3.605625 4.192212 3.545992 2.717302 3.062444 15 H 2.474574 3.647334 2.879333 2.724501 2.571929 16 H 4.309079 3.816870 3.827164 2.693940 3.695455 17 H 3.827783 2.676542 3.262835 2.739799 3.754933 18 H 3.798732 2.957887 2.213450 4.268720 4.981762 19 H 4.304109 4.040741 2.983006 4.276277 4.973988 20 C 6.404536 5.520110 4.788907 6.419548 7.280990 21 H 7.426465 6.429362 5.834659 7.275231 8.193428 22 H 6.574447 5.964988 4.946962 6.691052 7.477952 23 H 6.128290 5.166747 4.426061 6.544185 7.336663 24 C 6.507252 5.732962 5.353065 5.475018 6.465500 25 H 7.518312 6.620457 6.303322 6.469982 7.489220 26 H 6.355451 5.585186 5.464684 4.893742 5.924611 27 H 6.654878 6.150306 5.497533 5.723094 6.623345 28 O 5.785651 4.465854 4.568738 5.188326 6.191394 29 H 6.755192 5.402875 5.515238 6.068093 7.096467 11 12 13 14 15 11 H 0.000000 12 H 1.770049 0.000000 13 O 2.738144 3.432136 0.000000 14 H 2.570225 3.724214 0.981849 0.000000 15 H 3.081257 3.726735 0.981614 1.583885 0.000000 16 H 2.453758 3.074757 2.670151 2.464076 3.583959 17 H 3.051964 2.563976 3.385040 3.646651 4.183016 18 H 4.769592 4.470785 3.372715 3.909603 4.126487 19 H 4.447685 4.821516 2.664835 2.849020 3.530881 20 C 6.598620 6.607832 5.349404 5.518403 6.222484 21 H 7.383791 7.386991 6.351587 6.447028 7.252239 22 H 6.819329 7.043420 5.239100 5.344379 6.065910 23 H 6.895518 6.662460 5.522893 5.872748 6.316602 24 C 5.249382 5.714922 4.796379 4.555639 5.773241 25 H 6.222100 6.617721 5.891678 5.643655 6.868707 26 H 4.525378 5.083767 4.620894 4.277208 5.588515 27 H 5.435538 6.151074 4.621355 4.268520 5.557293 28 O 5.365386 5.029696 5.130082 5.306152 6.042207 29 H 6.164967 5.869468 6.028859 6.133386 6.960072 16 17 18 19 20 16 H 0.000000 17 H 1.747767 0.000000 18 H 3.080475 2.502361 0.000000 19 H 2.553593 3.073443 1.761089 0.000000 20 C 4.277703 4.163310 2.635771 2.750798 0.000000 21 H 4.989630 4.859381 3.645486 3.765195 1.097285 22 H 4.539506 4.755324 3.015589 2.582081 1.095993 23 H 4.753120 4.294679 2.392966 3.086246 1.095417 24 C 2.818766 3.466666 3.479524 2.803737 2.519585 25 H 3.824025 4.292460 4.289527 3.790840 2.724562 26 H 2.242578 3.080847 3.850191 3.210467 3.483610 27 H 3.109082 4.113533 3.792524 2.624872 2.808017 28 O 3.244804 2.485082 2.606281 3.326066 2.431219 29 H 3.993815 3.364180 3.482359 4.078653 2.597385 21 22 23 24 25 21 H 0.000000 22 H 1.770716 0.000000 23 H 1.775955 1.778263 0.000000 24 C 2.751906 2.792369 3.477341 0.000000 25 H 2.498388 3.087761 3.729614 1.096986 0.000000 26 H 3.743551 3.819006 4.332322 1.094427 1.768256 27 H 3.146540 2.635392 3.816955 1.096221 1.770164 28 O 2.715435 3.390615 2.673251 2.435136 2.728986 29 H 2.465520 3.607288 2.944522 2.582575 2.461825 26 27 28 29 26 H 0.000000 27 H 1.778354 0.000000 28 O 2.675239 3.393110 0.000000 29 H 2.901312 3.603053 0.971141 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.021451 0.001380 0.015374 2 6 0 0.582057 0.453551 -0.306275 3 6 0 -0.503942 -0.442431 0.308105 4 6 0 -1.955632 0.002522 0.110134 5 6 0 -2.260178 1.442331 0.491874 6 1 0 -3.309598 1.691615 0.303143 7 1 0 -2.081221 1.551691 1.565114 8 1 0 -1.626286 2.153311 -0.042094 9 6 0 -2.955829 -0.993263 0.682150 10 1 0 -3.987747 -0.706739 0.455208 11 1 0 -2.775639 -2.008535 0.314474 12 1 0 -2.841271 -1.003182 1.769820 13 8 0 -2.149051 -0.000922 -1.438897 14 1 0 -1.980200 -0.875843 -1.851245 15 1 0 -3.043442 0.290683 -1.719247 16 1 0 -0.408569 -1.474950 -0.050490 17 1 0 -0.358004 -0.488980 1.391729 18 1 0 0.476327 1.472749 0.081263 19 1 0 0.465512 0.512370 -1.394877 20 6 0 3.011599 1.053743 -0.505356 21 1 0 4.040090 0.776537 -0.241922 22 1 0 2.960713 1.145242 -1.596337 23 1 0 2.798097 2.033504 -0.064420 24 6 0 2.361106 -1.379680 -0.565531 25 1 0 3.401607 -1.637199 -0.332256 26 1 0 1.723905 -2.162797 -0.143070 27 1 0 2.252451 -1.392485 -1.656279 28 8 0 2.086828 -0.048003 1.454690 29 1 0 2.987264 -0.314507 1.702292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549515 0.6141167 0.6101308 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.7885758993 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.42D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001229 -0.001534 -0.001493 Ang= 0.28 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= 10345347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1717 441. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1455 439. Error on total polarization charges = 0.00779 SCF Done: E(RB3LYP) = -466.553432118 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 -0.000050241 -0.000141835 -0.001286807 2 6 0.000089077 0.000630398 0.000477982 3 6 -0.000506008 -0.000136305 0.001132486 4 6 0.004929967 0.007106328 -0.003106356 5 6 -0.000001694 -0.000305043 0.000217756 6 1 0.000407411 -0.000038403 -0.000335313 7 1 -0.000238008 0.000335059 -0.000101572 8 1 0.000397516 -0.000002404 -0.000220859 9 6 -0.000597871 -0.000446147 0.000188022 10 1 -0.000265567 0.000081749 -0.000343882 11 1 -0.000119308 0.000303863 -0.000120247 12 1 0.000390871 0.000215337 0.000024198 13 8 -0.005263662 -0.007944509 0.002278390 14 1 0.000597908 -0.000292244 -0.000266162 15 1 0.000061092 0.000493988 0.000693847 16 1 -0.000318416 0.000079229 0.000134776 17 1 0.000267306 0.000264332 -0.000366066 18 1 0.000146900 -0.000021001 0.000325058 19 1 0.000318397 0.000018049 -0.000633633 20 6 -0.000586280 -0.000068506 -0.000331851 21 1 0.000217420 0.000014330 0.000245923 22 1 0.000079229 0.000013309 0.000103367 23 1 0.000168333 -0.000083281 0.000007834 24 6 0.000079728 -0.000553871 -0.000053158 25 1 0.000014774 -0.000059041 0.000035090 26 1 -0.000136131 0.000165471 0.000268341 27 1 0.000051601 0.000283472 0.000090936 28 8 0.000197579 0.000935110 0.000946812 29 1 -0.000331920 -0.000847434 -0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944509 RMS 0.001486771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009376330 RMS 0.000814154 Search for a local minimum. Step number 4 out of a maximum of 162 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= -1.43D-03 DEPred=-1.36D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.4270D+00 8.3547D-01 Trust test= 1.05D+00 RLast= 2.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.00272 0.00367 0.00370 0.02991 Eigenvalues --- 0.03076 0.03194 0.03479 0.04343 0.04542 Eigenvalues --- 0.04725 0.05241 0.05272 0.05334 0.05421 Eigenvalues --- 0.05526 0.05558 0.05753 0.05766 0.05945 Eigenvalues --- 0.06119 0.06532 0.06732 0.08491 0.08939 Eigenvalues --- 0.12355 0.12673 0.14919 0.15152 0.15637 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.16288 0.16479 Eigenvalues --- 0.17197 0.20276 0.22306 0.26116 0.28518 Eigenvalues --- 0.28519 0.28519 0.28519 0.28571 0.29355 Eigenvalues --- 0.32508 0.33602 0.34772 0.34802 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 0.34832 0.36563 0.39733 0.39877 Eigenvalues --- 0.46819 RFO step: Lambda=-6.30395124D-04 EMin= 2.31917188D-03 Quartic linear search produced a step of 0.16481. Iteration 1 RMS(Cart)= 0.03238706 RMS(Int)= 0.00039482 Iteration 2 RMS(Cart)= 0.00054181 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91519 -0.00002 0.00186 0.00069 0.00254 2.91773 R2 2.90245 0.00010 -0.00056 -0.00034 -0.00090 2.90155 R3 2.90314 0.00001 -0.00054 -0.00108 -0.00162 2.90152 R4 2.72432 -0.00026 0.00183 -0.00462 -0.00279 2.72153 R5 2.90283 -0.00032 -0.00102 -0.00374 -0.00476 2.89807 R6 2.07020 -0.00000 -0.00023 0.00057 0.00035 2.07055 R7 2.07190 -0.00038 0.00009 -0.00064 -0.00055 2.07135 R8 2.89355 -0.00111 -0.00017 -0.00693 -0.00710 2.88645 R9 2.07335 -0.00028 -0.00034 -0.00033 -0.00067 2.07268 R10 2.06811 0.00048 0.00049 0.00252 0.00301 2.07112 R11 2.87308 -0.00048 -0.00070 -0.00489 -0.00558 2.86750 R12 2.87784 -0.00065 -0.00215 -0.00611 -0.00826 2.86958 R13 2.94998 0.00938 0.00680 0.04661 0.05341 3.00339 R14 2.06927 -0.00030 -0.00032 -0.00089 -0.00121 2.06806 R15 2.06649 0.00023 0.00041 0.00151 0.00192 2.06841 R16 2.06355 -0.00033 -0.00044 -0.00105 -0.00149 2.06207 R17 2.06876 -0.00036 -0.00032 -0.00116 -0.00148 2.06728 R18 2.06874 -0.00027 -0.00028 -0.00081 -0.00109 2.06764 R19 2.06685 0.00036 0.00044 0.00200 0.00244 2.06929 R20 1.85543 0.00059 0.00286 -0.00211 0.00075 1.85617 R21 1.85498 0.00066 0.00289 -0.00189 0.00099 1.85597 R22 2.07357 -0.00025 0.00006 -0.00024 -0.00019 2.07338 R23 2.07113 -0.00001 -0.00004 0.00045 0.00040 2.07153 R24 2.07004 -0.00015 -0.00020 -0.00021 -0.00041 2.06963 R25 2.07300 -0.00004 0.00008 0.00054 0.00062 2.07362 R26 2.06817 -0.00007 -0.00021 0.00023 0.00003 2.06819 R27 2.07156 -0.00024 -0.00011 -0.00038 -0.00049 2.07107 R28 1.83519 -0.00003 0.00489 -0.00336 0.00153 1.83672 A1 1.90709 0.00038 -0.00018 0.00217 0.00200 1.90909 A2 1.97246 -0.00062 0.00008 -0.00521 -0.00514 1.96732 A3 1.83436 -0.00005 0.00266 -0.00327 -0.00060 1.83376 A4 1.92327 0.00012 -0.00116 0.00227 0.00110 1.92437 A5 1.90999 -0.00010 -0.00118 0.00122 0.00004 1.91003 A6 1.91420 0.00028 -0.00009 0.00273 0.00262 1.91682 A7 1.98810 -0.00036 0.00024 -0.00110 -0.00088 1.98722 A8 1.86397 0.00052 -0.00098 0.00739 0.00640 1.87037 A9 1.89856 -0.00035 0.00204 -0.00783 -0.00580 1.89276 A10 1.91021 0.00003 -0.00036 0.00515 0.00478 1.91498 A11 1.93184 0.00015 0.00074 -0.00266 -0.00195 1.92989 A12 1.86614 0.00005 -0.00187 -0.00059 -0.00243 1.86371 A13 2.03651 0.00022 0.00175 0.00616 0.00788 2.04439 A14 1.93557 -0.00019 0.00107 -0.00187 -0.00081 1.93475 A15 1.90345 -0.00007 -0.00092 0.00169 0.00072 1.90417 A16 1.88980 -0.00013 -0.00007 -0.00360 -0.00368 1.88612 A17 1.84087 0.00013 0.00068 0.00225 0.00290 1.84378 A18 1.84627 0.00004 -0.00299 -0.00554 -0.00853 1.83774 A19 2.01821 -0.00013 0.00210 0.00347 0.00547 2.02368 A20 1.96503 0.00027 0.00114 0.00570 0.00674 1.97177 A21 1.81844 -0.00019 -0.00005 -0.00662 -0.00663 1.81181 A22 1.97508 -0.00016 0.00088 0.00327 0.00402 1.97910 A23 1.79920 0.00019 -0.00148 -0.00533 -0.00679 1.79240 A24 1.86492 0.00002 -0.00350 -0.00351 -0.00698 1.85794 A25 1.94366 -0.00039 -0.00029 -0.00121 -0.00150 1.94217 A26 1.88425 0.00047 0.00155 0.00323 0.00479 1.88904 A27 1.95793 -0.00027 -0.00063 -0.00086 -0.00149 1.95644 A28 1.87887 -0.00004 -0.00111 -0.00247 -0.00357 1.87530 A29 1.90056 0.00042 0.00082 0.00443 0.00525 1.90581 A30 1.89632 -0.00019 -0.00039 -0.00333 -0.00372 1.89260 A31 1.94990 -0.00040 0.00002 -0.00144 -0.00142 1.94847 A32 1.95213 -0.00007 -0.00065 0.00112 0.00047 1.95260 A33 1.88669 0.00043 0.00008 0.00220 0.00228 1.88897 A34 1.90526 0.00027 0.00106 0.00274 0.00380 1.90906 A35 1.88311 -0.00005 -0.00034 -0.00216 -0.00250 1.88061 A36 1.88425 -0.00018 -0.00020 -0.00266 -0.00285 1.88140 A37 1.97947 -0.00045 0.00101 -0.00139 -0.00039 1.97908 A38 1.97756 -0.00066 0.00111 -0.00304 -0.00194 1.97561 A39 1.87702 0.00048 0.00178 0.00012 0.00188 1.87890 A40 1.92811 -0.00024 0.00012 -0.00106 -0.00094 1.92717 A41 1.94417 -0.00009 0.00041 0.00150 0.00192 1.94609 A42 1.92913 -0.00011 -0.00057 -0.00041 -0.00098 1.92815 A43 1.87925 0.00019 -0.00017 0.00001 -0.00016 1.87909 A44 1.88810 0.00016 -0.00004 -0.00007 -0.00011 1.88799 A45 1.89333 0.00010 0.00025 0.00002 0.00027 1.89359 A46 1.91806 0.00024 0.00018 0.00327 0.00345 1.92152 A47 1.94827 -0.00043 -0.00044 -0.00283 -0.00327 1.94500 A48 1.94424 -0.00020 0.00063 0.00025 0.00088 1.94512 A49 1.87778 0.00016 -0.00024 0.00062 0.00038 1.87816 A50 1.87849 0.00007 -0.00047 -0.00036 -0.00083 1.87766 A51 1.89443 0.00019 0.00031 -0.00090 -0.00059 1.89384 A52 1.88178 -0.00164 0.00396 -0.01006 -0.00609 1.87569 D1 -3.02651 -0.00029 0.00680 -0.04665 -0.03984 -3.06635 D2 -0.91558 -0.00012 0.00581 -0.03570 -0.02988 -0.94546 D3 1.09284 0.00004 0.00414 -0.03642 -0.03229 1.06054 D4 1.10853 -0.00029 0.00838 -0.04755 -0.03916 1.06937 D5 -3.06373 -0.00012 0.00739 -0.03660 -0.02920 -3.09293 D6 -1.05532 0.00004 0.00572 -0.03732 -0.03161 -1.08693 D7 -0.97839 -0.00026 0.00676 -0.04591 -0.03915 -1.01753 D8 1.13254 -0.00009 0.00577 -0.03496 -0.02918 1.10336 D9 3.14095 0.00007 0.00411 -0.03568 -0.03159 3.10936 D10 3.09157 0.00017 0.00133 0.00293 0.00426 3.09583 D11 -1.10380 0.00019 0.00145 0.00322 0.00468 -1.09912 D12 1.00244 0.00019 0.00166 0.00397 0.00563 1.00807 D13 -1.01448 -0.00028 0.00051 -0.00061 -0.00011 -1.01459 D14 1.07334 -0.00025 0.00064 -0.00032 0.00031 1.07365 D15 -3.10362 -0.00025 0.00084 0.00043 0.00126 -3.10235 D16 1.09174 0.00008 -0.00112 0.00497 0.00386 1.09560 D17 -3.10363 0.00011 -0.00099 0.00526 0.00428 -3.09935 D18 -0.99739 0.00010 -0.00078 0.00601 0.00523 -0.99216 D19 3.11307 0.00015 -0.00756 0.00187 -0.00568 3.10739 D20 -1.08814 0.00024 -0.00802 0.00299 -0.00503 -1.09316 D21 1.03277 0.00004 -0.00748 0.00002 -0.00746 1.02531 D22 0.97392 0.00002 -0.00652 0.00106 -0.00545 0.96847 D23 3.05589 0.00010 -0.00698 0.00218 -0.00480 3.05110 D24 -1.10639 -0.00010 -0.00644 -0.00078 -0.00723 -1.11361 D25 -1.12977 -0.00011 -0.00425 -0.00363 -0.00788 -1.13765 D26 0.95220 -0.00002 -0.00471 -0.00251 -0.00722 0.94498 D27 3.07311 -0.00022 -0.00417 -0.00548 -0.00965 3.06346 D28 -3.12372 -0.00042 -0.00725 -0.03557 -0.04281 3.11665 D29 -1.07758 -0.00006 -0.00659 -0.03419 -0.04078 -1.11836 D30 1.03416 0.00019 -0.00884 -0.02891 -0.03775 0.99640 D31 3.07019 0.00051 -0.00449 0.01356 0.00906 3.07925 D32 -1.03857 0.00033 -0.00228 0.01193 0.00965 -1.02891 D33 0.98780 0.00024 -0.00585 0.00514 -0.00072 0.98708 D34 0.98526 0.00006 -0.00314 0.00121 -0.00194 0.98332 D35 -3.12349 -0.00011 -0.00093 -0.00042 -0.00135 -3.12485 D36 -1.09713 -0.00021 -0.00451 -0.00722 -0.01173 -1.10886 D37 -1.06722 -0.00011 -0.00108 0.00036 -0.00071 -1.06793 D38 1.10721 -0.00028 0.00113 -0.00126 -0.00012 1.10709 D39 3.13358 -0.00037 -0.00244 -0.00806 -0.01050 3.12308 D40 -0.89384 -0.00018 0.00495 -0.00358 0.00138 -0.89246 D41 3.08138 -0.00009 0.00049 -0.01777 -0.01731 3.06408 D42 1.06715 -0.00014 0.00413 -0.01250 -0.00838 1.05877 D43 -3.09132 0.00002 0.00225 -0.00269 -0.00042 -3.09175 D44 0.88390 0.00011 -0.00221 -0.01688 -0.01911 0.86479 D45 -1.13033 0.00007 0.00142 -0.01160 -0.01018 -1.14051 D46 1.22189 -0.00003 0.00537 0.00415 0.00955 1.23143 D47 -1.08607 0.00006 0.00091 -0.01004 -0.00914 -1.09521 D48 -3.10031 0.00002 0.00454 -0.00476 -0.00021 -3.10052 D49 3.12071 -0.00001 0.00610 0.02672 0.03281 -3.12967 D50 -1.10345 0.00001 0.00554 0.02501 0.03054 -1.07291 D51 0.98542 -0.00009 0.00570 0.02248 0.02816 1.01358 D52 -0.85921 0.00010 0.01071 0.04212 0.05285 -0.80637 D53 1.19982 0.00012 0.01015 0.04041 0.05057 1.25039 D54 -2.99450 0.00003 0.01031 0.03788 0.04820 -2.94630 D55 1.14854 0.00016 0.00611 0.03639 0.04250 1.19104 D56 -3.07561 0.00018 0.00555 0.03467 0.04022 -3.03539 D57 -0.98675 0.00009 0.00571 0.03214 0.03785 -0.94890 D58 -3.05305 0.00003 0.00175 0.02068 0.02244 -3.03062 D59 -0.91131 0.00003 0.00268 0.02400 0.02668 -0.88463 D60 1.16077 0.00005 0.00210 0.02279 0.02490 1.18568 D61 0.90107 0.00011 -0.00321 0.00680 0.00358 0.90465 D62 3.04281 0.00011 -0.00228 0.01012 0.00783 3.05064 D63 -1.16829 0.00013 -0.00286 0.00891 0.00604 -1.16224 D64 -1.06702 -0.00005 0.00021 0.01361 0.01382 -1.05320 D65 1.07472 -0.00004 0.00114 0.01693 0.01807 1.09279 D66 -3.13637 -0.00003 0.00057 0.01572 0.01628 -3.12009 D67 1.02068 0.00033 0.00339 0.03274 0.03613 1.05682 D68 -3.11620 0.00010 0.00741 0.02939 0.03681 -3.07940 D69 3.13473 0.00019 0.00507 0.03148 0.03653 -3.11192 D70 -1.00215 -0.00005 0.00909 0.02812 0.03720 -0.96495 D71 -1.06283 0.00010 0.00375 0.03109 0.03484 -1.02799 D72 1.08347 -0.00013 0.00777 0.02773 0.03552 1.11899 Item Value Threshold Converged? Maximum Force 0.009376 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.120757 0.001800 NO RMS Displacement 0.032389 0.001200 NO Predicted change in Energy=-3.498978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001778 -0.054602 -0.062713 2 6 0 0.010759 -0.023916 1.480929 3 6 0 1.418165 0.006441 2.089362 4 6 0 1.517756 0.122500 3.609130 5 6 0 0.719224 1.246405 4.242950 6 1 0 0.854834 1.266643 5.328696 7 1 0 1.092196 2.196597 3.847880 8 1 0 -0.345470 1.172277 4.015691 9 6 0 2.945940 0.036323 4.117807 10 1 0 2.983956 0.009356 5.210771 11 1 0 3.470410 -0.835201 3.714641 12 1 0 3.482003 0.932062 3.787110 13 8 0 0.772178 -1.177427 4.138533 14 1 0 1.186695 -2.015064 3.836306 15 1 0 0.706618 -1.213945 5.117802 16 1 0 1.997783 -0.870572 1.776489 17 1 0 1.962662 0.870056 1.690757 18 1 0 -0.545452 0.867671 1.791147 19 1 0 -0.549677 -0.890768 1.849633 20 6 0 -1.451475 0.025555 -0.562227 21 1 0 -1.477598 0.051968 -1.658783 22 1 0 -2.037290 -0.841792 -0.236346 23 1 0 -1.936325 0.933087 -0.187029 24 6 0 0.690273 -1.299220 -0.636735 25 1 0 0.626095 -1.294789 -1.732159 26 1 0 1.750652 -1.327406 -0.367288 27 1 0 0.216293 -2.221165 -0.281071 28 8 0 0.710440 1.130217 -0.466495 29 1 0 0.743380 1.134023 -1.437882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543998 0.000000 3 C 2.579029 1.533592 0.000000 4 C 3.977786 2.611843 1.527444 0.000000 5 C 4.555348 3.121602 2.581467 1.517414 0.000000 6 H 5.616650 4.145277 3.521184 2.169202 1.094369 7 H 4.642996 3.420913 2.827619 2.130723 1.094556 8 H 4.272791 2.825385 2.860127 2.176910 1.091198 9 C 5.116059 3.946143 2.539603 1.518515 2.537366 10 H 6.060390 4.769982 3.492120 2.174349 2.756081 11 H 5.189781 4.197242 2.749837 2.177425 3.490160 12 H 5.285014 4.275734 2.828171 2.131979 2.817722 13 O 4.417037 2.995531 2.453150 1.589328 2.426658 14 H 4.523078 3.300803 2.681767 2.174946 3.319800 15 H 5.355710 3.889374 3.341719 2.172583 2.611292 16 H 2.836674 2.180011 1.096813 2.138970 3.492812 17 H 2.790819 2.157114 1.095990 2.106404 2.863820 18 H 2.140786 1.095689 2.164819 2.849065 2.784633 19 H 2.157877 1.096113 2.175973 2.897728 3.450447 20 C 1.535435 2.512978 3.907189 5.121128 5.412221 21 H 2.176429 3.475450 4.736677 6.060366 6.409615 22 H 2.189321 2.795077 4.250715 5.325025 5.658889 23 H 2.175651 2.736618 4.158514 5.196014 5.174440 24 C 1.535418 2.563716 3.109048 4.553393 5.503850 25 H 2.172404 3.509657 4.113951 5.597602 6.493710 26 H 2.187192 2.853458 2.815107 4.238912 5.379837 27 H 2.188431 2.823967 3.467806 4.724430 5.722216 28 O 1.440170 2.369396 2.880304 4.275275 4.710886 29 H 1.964479 3.224440 3.764070 5.205302 5.681994 6 7 8 9 10 6 H 0.000000 7 H 1.764645 0.000000 8 H 1.781464 1.773211 0.000000 9 C 2.711580 2.859373 3.483418 0.000000 10 H 2.475447 3.196912 3.723664 1.093957 0.000000 11 H 3.723460 3.855574 4.322214 1.094150 1.785586 12 H 3.064385 2.704426 3.841810 1.095022 1.768120 13 O 2.719705 3.401607 2.604867 2.489751 2.729489 14 H 3.620353 4.212737 3.541024 2.717052 3.036046 15 H 2.493944 3.659667 2.831182 2.752766 2.586770 16 H 4.300255 3.810285 3.831200 2.683883 3.679823 17 H 3.823502 2.677798 3.290004 2.748185 3.764883 18 H 3.825472 2.945860 2.254191 4.277185 4.988713 19 H 4.327927 4.027476 2.998277 4.268894 4.959238 20 C 6.446885 5.534684 4.847222 6.421845 7.280166 21 H 7.465959 6.444115 5.893765 7.275777 8.191340 22 H 6.616613 5.975483 4.999855 6.675501 7.457107 23 H 6.190723 5.200856 4.500100 6.570565 7.361976 24 C 6.495929 5.700355 5.368997 5.429307 6.416126 25 H 7.514581 6.598778 6.329940 6.432391 7.447455 26 H 6.322643 5.533517 5.463759 4.837825 5.867087 27 H 6.636417 6.109997 5.503926 5.647775 6.541828 28 O 5.798595 4.460576 4.605074 5.216310 6.217439 29 H 6.768795 5.402778 5.561341 6.076339 7.105606 11 12 13 14 15 11 H 0.000000 12 H 1.768786 0.000000 13 O 2.752682 3.452042 0.000000 14 H 2.573369 3.735828 0.982243 0.000000 15 H 3.122635 3.752179 0.982140 1.585716 0.000000 16 H 2.434402 3.081395 2.678716 2.492102 3.598525 17 H 3.045868 2.589776 3.406031 3.678236 4.203015 18 H 4.767258 4.495377 3.380651 3.936137 4.119155 19 H 4.431980 4.830215 2.658673 2.868084 3.516198 20 C 6.577040 6.639103 5.337504 5.520069 6.201327 21 H 7.358229 7.418218 6.338910 6.447255 7.231559 22 H 6.778281 7.056723 5.210117 5.325142 6.027804 23 H 6.898019 6.719529 5.522749 5.884903 6.303660 24 C 5.184491 5.687071 4.777523 4.557079 5.755191 25 H 6.161898 6.601319 5.873683 5.642772 6.850911 26 H 4.456678 5.036050 4.613278 4.296642 5.584720 27 H 5.336281 6.095720 4.575074 4.235205 5.513868 28 O 5.381654 5.080746 5.151244 5.351048 6.056359 29 H 6.153294 5.902659 6.036558 6.158761 6.963568 16 17 18 19 20 16 H 0.000000 17 H 1.743092 0.000000 18 H 3.080544 2.510123 0.000000 19 H 2.548591 3.072066 1.759417 0.000000 20 C 4.262631 4.176775 2.658647 2.733122 0.000000 21 H 4.972972 4.870737 3.665554 3.749503 1.097185 22 H 4.509340 4.758546 3.042790 2.562556 1.096207 23 H 4.752453 4.328066 2.419089 3.065491 1.095202 24 C 2.777944 3.426653 3.480954 2.808262 2.519457 25 H 3.791056 4.264894 4.296794 3.791426 2.725499 26 H 2.205800 3.018168 3.840482 3.224424 3.481684 27 H 3.038316 4.061226 3.796742 2.626132 2.812161 28 O 3.269769 2.507884 2.596756 3.322157 2.429674 29 H 3.990502 3.368191 3.486926 4.071796 2.610145 21 22 23 24 25 21 H 0.000000 22 H 1.770704 0.000000 23 H 1.775630 1.778433 0.000000 24 C 2.751355 2.794485 3.476269 0.000000 25 H 2.498932 3.088087 3.730530 1.097312 0.000000 26 H 3.740619 3.821187 4.328525 1.094441 1.768776 27 H 3.151903 2.642594 3.819937 1.095963 1.769680 28 O 2.715084 3.389957 2.668769 2.435478 2.736727 29 H 2.480399 3.616581 2.964089 2.562289 2.449384 26 27 28 29 26 H 0.000000 27 H 1.777778 0.000000 28 O 2.670543 3.392687 0.000000 29 H 2.866950 3.587940 0.971952 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.023060 0.003216 0.017059 2 6 0 0.582800 0.470237 -0.285383 3 6 0 -0.501266 -0.438735 0.306627 4 6 0 -1.953277 -0.001110 0.124330 5 6 0 -2.273916 1.423844 0.535718 6 1 0 -3.333564 1.651892 0.384770 7 1 0 -2.065208 1.526737 1.605254 8 1 0 -1.669290 2.153279 -0.005638 9 6 0 -2.949639 -1.019207 0.650287 10 1 0 -3.979031 -0.737793 0.409664 11 1 0 -2.748250 -2.023330 0.265132 12 1 0 -2.859550 -1.054834 1.741015 13 8 0 -2.141928 0.039888 -1.453230 14 1 0 -1.994680 -0.829338 -1.886320 15 1 0 -3.027310 0.363688 -1.728639 16 1 0 -0.403980 -1.462274 -0.075344 17 1 0 -0.350433 -0.518620 1.389244 18 1 0 0.479043 1.482460 0.121031 19 1 0 0.465699 0.551991 -1.372152 20 6 0 3.018954 1.037706 -0.526619 21 1 0 4.047323 0.745568 -0.279782 22 1 0 2.951008 1.126381 -1.617119 23 1 0 2.828180 2.021811 -0.085472 24 6 0 2.329996 -1.385469 -0.561608 25 1 0 3.371807 -1.659233 -0.352380 26 1 0 1.690036 -2.154279 -0.117556 27 1 0 2.194446 -1.405398 -1.648974 28 8 0 2.109791 -0.036357 1.454070 29 1 0 3.000581 -0.349850 1.684084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2468402 0.6135901 0.6103020 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.3616658616 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.44D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006420 -0.000837 0.000510 Ang= -0.74 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= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1410 210. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1346 1314. Error on total polarization charges = 0.00780 SCF Done: E(RB3LYP) = -466.553831203 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000438050 -0.000317273 0.000577112 2 6 -0.001448435 -0.000237690 0.000138217 3 6 0.001586239 -0.000427140 -0.000085411 4 6 0.002105446 0.003709749 -0.001753658 5 6 -0.000107940 0.000566545 0.000533459 6 1 -0.000249336 -0.000210895 0.000025981 7 1 -0.000005184 -0.000460105 -0.000341202 8 1 -0.000303840 0.000076132 -0.000278930 9 6 0.000777768 -0.000115547 0.000098207 10 1 0.000055688 -0.000022779 -0.000076827 11 1 0.000013691 -0.000176236 0.000177630 12 1 -0.000266298 -0.000078557 -0.000019976 13 8 -0.003063817 -0.004087776 0.000893566 14 1 0.000548193 0.000727025 0.000106019 15 1 0.000501718 0.000431009 -0.000195209 16 1 -0.000624133 -0.000171375 0.000205472 17 1 -0.000259385 0.000269635 0.000504843 18 1 0.000287129 0.000252808 -0.000106101 19 1 0.000348977 -0.000140521 -0.000215891 20 6 -0.000798515 -0.000062289 -0.000305936 21 1 0.000188364 0.000093967 0.000205596 22 1 0.000251646 0.000081635 0.000110699 23 1 0.000024478 0.000009954 0.000088450 24 6 0.000612413 -0.000686989 -0.000526950 25 1 -0.000048519 0.000150185 0.000231797 26 1 -0.000157204 -0.000039947 -0.000108682 27 1 -0.000100762 0.000215180 0.000163864 28 8 0.000639069 0.000821108 -0.000674848 29 1 -0.000069400 -0.000169811 0.000628709 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087776 RMS 0.000846894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607212 RMS 0.000406753 Search for a local minimum. Step number 5 out of a maximum of 162 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= -3.99D-04 DEPred=-3.50D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.4270D+00 6.4993D-01 Trust test= 1.14D+00 RLast= 2.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00257 0.00298 0.00348 0.00370 0.02620 Eigenvalues --- 0.03036 0.03283 0.03528 0.04361 0.04707 Eigenvalues --- 0.04791 0.05215 0.05272 0.05350 0.05412 Eigenvalues --- 0.05534 0.05540 0.05749 0.05777 0.05963 Eigenvalues --- 0.06203 0.06547 0.06865 0.08492 0.09015 Eigenvalues --- 0.12349 0.12811 0.13739 0.15244 0.15579 Eigenvalues --- 0.15756 0.15938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.16298 0.16503 Eigenvalues --- 0.16983 0.17420 0.22320 0.25602 0.28481 Eigenvalues --- 0.28519 0.28519 0.28526 0.28624 0.28804 Eigenvalues --- 0.32499 0.33542 0.34689 0.34807 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 --- 0.34831 0.34953 0.36573 0.39794 0.39884 Eigenvalues --- 0.49642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.16917808D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10262 -0.10262 Iteration 1 RMS(Cart)= 0.03618124 RMS(Int)= 0.00046051 Iteration 2 RMS(Cart)= 0.00066957 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91773 -0.00039 0.00026 0.00074 0.00100 2.91873 R2 2.90155 0.00029 -0.00009 0.00047 0.00038 2.90193 R3 2.90152 0.00052 -0.00017 0.00127 0.00110 2.90262 R4 2.72153 0.00083 -0.00029 0.00253 0.00224 2.72377 R5 2.89807 0.00057 -0.00049 0.00018 -0.00031 2.89776 R6 2.07055 0.00003 0.00004 0.00009 0.00012 2.07068 R7 2.07135 -0.00014 -0.00006 -0.00055 -0.00061 2.07075 R8 2.88645 -0.00080 -0.00073 -0.00589 -0.00662 2.87983 R9 2.07268 -0.00025 -0.00007 -0.00131 -0.00138 2.07130 R10 2.07112 -0.00010 0.00031 0.00112 0.00143 2.07255 R11 2.86750 0.00031 -0.00057 -0.00134 -0.00192 2.86558 R12 2.86958 0.00063 -0.00085 -0.00198 -0.00283 2.86675 R13 3.00339 0.00361 0.00548 0.03790 0.04338 3.04677 R14 2.06806 -0.00001 -0.00012 -0.00061 -0.00074 2.06732 R15 2.06841 -0.00028 0.00020 0.00004 0.00024 2.06865 R16 2.06207 0.00035 -0.00015 0.00035 0.00019 2.06226 R17 2.06728 -0.00007 -0.00015 -0.00093 -0.00108 2.06620 R18 2.06764 0.00008 -0.00011 -0.00025 -0.00036 2.06729 R19 2.06929 -0.00019 0.00025 0.00058 0.00083 2.07012 R20 1.85617 -0.00042 0.00008 0.00013 0.00020 1.85638 R21 1.85597 -0.00025 0.00010 0.00075 0.00085 1.85683 R22 2.07338 -0.00021 -0.00002 -0.00065 -0.00067 2.07271 R23 2.07153 -0.00016 0.00004 -0.00037 -0.00033 2.07120 R24 2.06963 0.00003 -0.00004 -0.00012 -0.00016 2.06947 R25 2.07362 -0.00023 0.00006 -0.00042 -0.00035 2.07327 R26 2.06819 -0.00018 0.00000 -0.00073 -0.00072 2.06747 R27 2.07107 -0.00009 -0.00005 -0.00047 -0.00052 2.07055 R28 1.83672 -0.00063 0.00016 0.00099 0.00115 1.83787 A1 1.90909 -0.00024 0.00021 -0.00177 -0.00157 1.90752 A2 1.96732 0.00022 -0.00053 0.00062 0.00009 1.96741 A3 1.83376 -0.00004 -0.00006 0.00041 0.00035 1.83410 A4 1.92437 0.00000 0.00011 -0.00031 -0.00019 1.92417 A5 1.91003 0.00014 0.00000 0.00015 0.00015 1.91018 A6 1.91682 -0.00009 0.00027 0.00093 0.00120 1.91802 A7 1.98722 0.00034 -0.00009 0.00176 0.00167 1.98889 A8 1.87037 -0.00017 0.00066 -0.00207 -0.00141 1.86895 A9 1.89276 -0.00009 -0.00060 0.00006 -0.00054 1.89222 A10 1.91498 -0.00026 0.00049 -0.00293 -0.00244 1.91255 A11 1.92989 -0.00008 -0.00020 0.00097 0.00076 1.93065 A12 1.86371 0.00027 -0.00025 0.00220 0.00195 1.86566 A13 2.04439 -0.00108 0.00081 -0.00260 -0.00180 2.04258 A14 1.93475 0.00016 -0.00008 0.00224 0.00216 1.93691 A15 1.90417 0.00037 0.00007 -0.00080 -0.00074 1.90343 A16 1.88612 0.00055 -0.00038 0.00276 0.00238 1.88850 A17 1.84378 -0.00005 0.00030 -0.00427 -0.00398 1.83980 A18 1.83774 0.00015 -0.00088 0.00296 0.00209 1.83983 A19 2.02368 -0.00052 0.00056 -0.00035 0.00012 2.02380 A20 1.97177 0.00026 0.00069 0.00612 0.00675 1.97851 A21 1.81181 -0.00005 -0.00068 -0.00602 -0.00669 1.80513 A22 1.97910 0.00034 0.00041 0.00683 0.00719 1.98629 A23 1.79240 0.00013 -0.00070 -0.00398 -0.00466 1.78774 A24 1.85794 -0.00020 -0.00072 -0.00614 -0.00681 1.85112 A25 1.94217 0.00015 -0.00015 0.00185 0.00169 1.94386 A26 1.88904 -0.00059 0.00049 -0.00225 -0.00177 1.88727 A27 1.95644 -0.00003 -0.00015 -0.00158 -0.00174 1.95470 A28 1.87530 0.00040 -0.00037 0.00247 0.00210 1.87740 A29 1.90581 -0.00001 0.00054 0.00282 0.00336 1.90918 A30 1.89260 0.00010 -0.00038 -0.00334 -0.00373 1.88887 A31 1.94847 0.00009 -0.00015 0.00018 0.00003 1.94850 A32 1.95260 0.00012 0.00005 0.00104 0.00109 1.95369 A33 1.88897 -0.00031 0.00023 -0.00146 -0.00123 1.88775 A34 1.90906 -0.00013 0.00039 0.00080 0.00119 1.91025 A35 1.88061 0.00008 -0.00026 -0.00103 -0.00129 1.87932 A36 1.88140 0.00015 -0.00029 0.00037 0.00008 1.88147 A37 1.97908 -0.00099 -0.00004 -0.01146 -0.01161 1.96747 A38 1.97561 -0.00079 -0.00020 -0.01048 -0.01079 1.96483 A39 1.87890 0.00057 0.00019 -0.00274 -0.00274 1.87616 A40 1.92717 -0.00018 -0.00010 -0.00119 -0.00129 1.92588 A41 1.94609 -0.00027 0.00020 -0.00097 -0.00078 1.94531 A42 1.92815 -0.00001 -0.00010 -0.00088 -0.00098 1.92717 A43 1.87909 0.00026 -0.00002 0.00186 0.00184 1.88093 A44 1.88799 0.00011 -0.00001 0.00073 0.00072 1.88871 A45 1.89359 0.00012 0.00003 0.00059 0.00062 1.89421 A46 1.92152 -0.00019 0.00035 -0.00008 0.00028 1.92180 A47 1.94500 0.00021 -0.00034 0.00066 0.00033 1.94533 A48 1.94512 -0.00037 0.00009 -0.00199 -0.00190 1.94322 A49 1.87816 0.00002 0.00004 0.00018 0.00022 1.87838 A50 1.87766 0.00025 -0.00009 0.00061 0.00053 1.87818 A51 1.89384 0.00009 -0.00006 0.00069 0.00063 1.89447 A52 1.87569 -0.00031 -0.00063 -0.00232 -0.00294 1.87274 D1 -3.06635 0.00014 -0.00409 0.02358 0.01949 -3.04686 D2 -0.94546 -0.00010 -0.00307 0.01953 0.01647 -0.92899 D3 1.06054 0.00008 -0.00331 0.02106 0.01775 1.07829 D4 1.06937 0.00016 -0.00402 0.02484 0.02082 1.09018 D5 -3.09293 -0.00008 -0.00300 0.02079 0.01780 -3.07513 D6 -1.08693 0.00010 -0.00324 0.02232 0.01908 -1.06785 D7 -1.01753 0.00017 -0.00402 0.02311 0.01909 -0.99844 D8 1.10336 -0.00007 -0.00299 0.01906 0.01607 1.11943 D9 3.10936 0.00011 -0.00324 0.02059 0.01735 3.12671 D10 3.09583 -0.00010 0.00044 -0.00950 -0.00906 3.08677 D11 -1.09912 -0.00007 0.00048 -0.00859 -0.00811 -1.10723 D12 1.00807 -0.00012 0.00058 -0.00909 -0.00851 0.99956 D13 -1.01459 0.00001 -0.00001 -0.01015 -0.01016 -1.02474 D14 1.07365 0.00004 0.00003 -0.00924 -0.00921 1.06444 D15 -3.10235 -0.00000 0.00013 -0.00974 -0.00961 -3.11196 D16 1.09560 0.00000 0.00040 -0.00909 -0.00869 1.08691 D17 -3.09935 0.00003 0.00044 -0.00818 -0.00774 -3.10710 D18 -0.99216 -0.00001 0.00054 -0.00868 -0.00814 -1.00031 D19 3.10739 -0.00010 -0.00058 -0.01575 -0.01634 3.09106 D20 -1.09316 -0.00007 -0.00052 -0.01515 -0.01567 -1.10883 D21 1.02531 -0.00006 -0.00077 -0.01520 -0.01596 1.00935 D22 0.96847 0.00005 -0.00056 -0.01367 -0.01423 0.95424 D23 3.05110 0.00009 -0.00049 -0.01307 -0.01356 3.03754 D24 -1.11361 0.00010 -0.00074 -0.01311 -0.01386 -1.12747 D25 -1.13765 -0.00008 -0.00081 -0.01426 -0.01507 -1.15272 D26 0.94498 -0.00004 -0.00074 -0.01366 -0.01440 0.93058 D27 3.06346 -0.00003 -0.00099 -0.01370 -0.01469 3.04876 D28 3.11665 0.00012 -0.00439 -0.02219 -0.02658 3.09007 D29 -1.11836 -0.00011 -0.00419 -0.02397 -0.02816 -1.14651 D30 0.99640 -0.00007 -0.00387 -0.02366 -0.02754 0.96886 D31 3.07925 -0.00033 0.00093 -0.03632 -0.03539 3.04386 D32 -1.02891 -0.00030 0.00099 -0.03263 -0.03164 -1.06055 D33 0.98708 0.00020 -0.00007 -0.02825 -0.02832 0.95876 D34 0.98332 -0.00015 -0.00020 -0.03274 -0.03294 0.95037 D35 -3.12485 -0.00012 -0.00014 -0.02905 -0.02919 3.12915 D36 -1.10886 0.00037 -0.00120 -0.02467 -0.02587 -1.13473 D37 -1.06793 -0.00027 -0.00007 -0.03423 -0.03430 -1.10223 D38 1.10709 -0.00024 -0.00001 -0.03054 -0.03055 1.07654 D39 3.12308 0.00026 -0.00108 -0.02616 -0.02723 3.09585 D40 -0.89246 0.00025 0.00014 0.04766 0.04779 -0.84467 D41 3.06408 -0.00001 -0.00178 0.03107 0.02929 3.09336 D42 1.05877 0.00014 -0.00086 0.03897 0.03811 1.09688 D43 -3.09175 0.00039 -0.00004 0.04421 0.04416 -3.04758 D44 0.86479 0.00013 -0.00196 0.02763 0.02566 0.89046 D45 -1.14051 0.00027 -0.00105 0.03552 0.03449 -1.10603 D46 1.23143 -0.00001 0.00098 0.04163 0.04261 1.27404 D47 -1.09521 -0.00026 -0.00094 0.02505 0.02411 -1.07110 D48 -3.10052 -0.00012 -0.00002 0.03294 0.03293 -3.06759 D49 -3.12967 -0.00025 0.00337 -0.01632 -0.01295 3.14056 D50 -1.07291 -0.00004 0.00313 -0.01363 -0.01049 -1.08340 D51 1.01358 -0.00032 0.00289 -0.02020 -0.01730 0.99628 D52 -0.80637 -0.00003 0.00542 -0.00001 0.00541 -0.80096 D53 1.25039 0.00018 0.00519 0.00268 0.00787 1.25826 D54 -2.94630 -0.00010 0.00495 -0.00389 0.00106 -2.94524 D55 1.19104 -0.00003 0.00436 -0.00650 -0.00214 1.18890 D56 -3.03539 0.00017 0.00413 -0.00380 0.00032 -3.03507 D57 -0.94890 -0.00011 0.00388 -0.01037 -0.00649 -0.95539 D58 -3.03062 -0.00008 0.00230 -0.00748 -0.00515 -3.03577 D59 -0.88463 -0.00011 0.00274 -0.00555 -0.00278 -0.88741 D60 1.18568 -0.00004 0.00256 -0.00541 -0.00282 1.18286 D61 0.90465 0.00008 0.00037 -0.02020 -0.01986 0.88479 D62 3.05064 0.00006 0.00080 -0.01826 -0.01749 3.03315 D63 -1.16224 0.00012 0.00062 -0.01812 -0.01753 -1.17977 D64 -1.05320 -0.00013 0.00142 -0.01522 -0.01380 -1.06700 D65 1.09279 -0.00016 0.00185 -0.01328 -0.01143 1.08136 D66 -3.12009 -0.00009 0.00167 -0.01314 -0.01147 -3.13156 D67 1.05682 0.00061 0.00371 0.04244 0.04611 1.10293 D68 -3.07940 -0.00003 0.00378 0.02135 0.02519 -3.05420 D69 -3.11192 0.00007 0.00375 0.03790 0.04159 -3.07033 D70 -0.96495 -0.00057 0.00382 0.01681 0.02067 -0.94428 D71 -1.02799 0.00043 0.00358 0.04113 0.04465 -0.98334 D72 1.11899 -0.00021 0.00365 0.02004 0.02373 1.14272 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.142804 0.001800 NO RMS Displacement 0.036132 0.001200 NO Predicted change in Energy=-1.643466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001648 -0.053516 -0.061726 2 6 0 0.017815 -0.042109 1.482675 3 6 0 1.425504 -0.021171 2.090434 4 6 0 1.524222 0.123451 3.604284 5 6 0 0.691676 1.230754 4.220901 6 1 0 0.817615 1.266660 5.307013 7 1 0 1.041425 2.185761 3.815979 8 1 0 -0.368118 1.126520 3.982341 9 6 0 2.948991 0.067706 4.122231 10 1 0 2.980987 0.066893 5.215147 11 1 0 3.488496 -0.804438 3.741376 12 1 0 3.473916 0.964224 3.774747 13 8 0 0.796869 -1.205656 4.155541 14 1 0 1.262264 -2.029822 3.892533 15 1 0 0.714909 -1.212297 5.134685 16 1 0 1.994339 -0.909815 1.793549 17 1 0 1.980396 0.830897 1.679424 18 1 0 -0.534100 0.848370 1.803789 19 1 0 -0.544377 -0.911688 1.841189 20 6 0 -1.447990 0.062999 -0.554822 21 1 0 -1.475353 0.112777 -1.650182 22 1 0 -2.047788 -0.800132 -0.244118 23 1 0 -1.914298 0.971432 -0.159115 24 6 0 0.665104 -1.306405 -0.652822 25 1 0 0.584379 -1.295446 -1.746919 26 1 0 1.728411 -1.353498 -0.399600 27 1 0 0.180523 -2.221177 -0.293792 28 8 0 0.737647 1.122277 -0.453294 29 1 0 0.788136 1.121766 -1.424541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544528 0.000000 3 C 2.580737 1.533426 0.000000 4 C 3.973560 2.607277 1.523943 0.000000 5 C 4.523978 3.093889 2.577733 1.516400 0.000000 6 H 5.588562 4.120451 3.517729 2.169218 1.093979 7 H 4.596966 3.384596 2.827644 2.128622 1.094680 8 H 4.228912 2.786211 2.848436 2.174862 1.091301 9 C 5.119279 3.946024 2.541085 1.517019 2.541238 10 H 6.061052 4.766929 3.491577 2.172612 2.753914 11 H 5.213979 4.210523 2.755913 2.176728 3.492013 12 H 5.273611 4.267427 2.829118 2.130086 2.830363 13 O 4.443551 3.017446 2.462286 1.612282 2.439555 14 H 4.596857 3.362598 2.703495 2.188217 3.326372 15 H 5.371611 3.897750 3.345324 2.186627 2.608455 16 H 2.854139 2.180872 1.096085 2.137150 3.488696 17 H 2.780150 2.156982 1.096747 2.100871 2.877462 18 H 2.140228 1.095755 2.162941 2.829130 2.737000 19 H 2.157705 1.095792 2.176137 2.908456 3.432333 20 C 1.535634 2.512176 3.906588 5.112324 5.361842 21 H 2.175403 3.473951 4.735517 6.050369 6.357318 22 H 2.188810 2.796986 4.256838 5.331271 5.618323 23 H 2.175053 2.730532 4.147290 5.167752 5.103223 24 C 1.536000 2.564717 3.123378 4.572255 5.494638 25 H 2.172979 3.510288 4.129957 5.615331 6.481363 26 H 2.187652 2.861614 2.840267 4.272488 5.394646 27 H 2.187374 2.816141 3.474844 4.743185 5.706098 28 O 1.441357 2.371060 2.872485 4.252092 4.675679 29 H 1.963954 3.224888 3.750679 5.179530 5.647318 6 7 8 9 10 6 H 0.000000 7 H 1.765792 0.000000 8 H 1.783356 1.771011 0.000000 9 C 2.717345 2.866838 3.484806 0.000000 10 H 2.475492 3.195180 3.722784 1.093385 0.000000 11 H 3.724818 3.864585 4.319738 1.093961 1.785716 12 H 3.081436 2.722291 3.851060 1.095462 1.767183 13 O 2.727391 3.417137 2.612707 2.500838 2.740897 14 H 3.614589 4.222058 3.553689 2.701376 3.016542 15 H 2.487061 3.659562 2.823279 2.766694 2.603442 16 H 4.297226 3.818489 3.810338 2.699938 3.692528 17 H 3.834234 2.698553 3.302475 2.736411 3.753162 18 H 3.778184 2.884407 2.202500 4.256352 4.960232 19 H 4.314181 4.001094 2.961400 4.285555 4.976887 20 C 6.398662 5.459598 4.783623 6.419368 7.273816 21 H 7.415640 6.364774 5.829148 7.273074 8.184975 22 H 6.580062 5.911276 4.939255 6.692230 7.472876 23 H 6.117930 5.100222 4.423391 6.542036 7.325620 24 C 6.493347 5.683927 5.335861 5.468588 6.456184 25 H 7.508444 6.578262 6.292662 6.472750 7.487994 26 H 6.345093 5.547018 5.454111 4.894547 5.925524 27 H 6.628719 6.087075 5.458333 5.692509 6.589861 28 O 5.762671 4.410212 4.571389 5.190143 6.186892 29 H 6.733178 5.353437 5.529134 6.045413 7.071549 11 12 13 14 15 11 H 0.000000 12 H 1.769037 0.000000 13 O 2.752701 3.466982 0.000000 14 H 2.545687 3.724190 0.982352 0.000000 15 H 3.130566 3.768129 0.982591 1.584578 0.000000 16 H 2.457161 3.102630 2.664669 2.489193 3.590491 17 H 3.033206 2.576579 3.417520 3.687448 4.208911 18 H 4.761019 4.467918 3.394295 3.984189 4.111111 19 H 4.459403 4.837807 2.691019 2.953334 3.538825 20 C 6.601414 6.616837 5.369954 5.612873 6.218923 21 H 7.385796 7.392569 6.372416 6.542703 7.251723 22 H 6.821629 7.053612 5.254857 5.438792 6.060849 23 H 6.896212 6.671445 5.541336 5.959356 6.301248 24 C 5.247141 5.713891 4.811223 4.641140 5.788486 25 H 6.228673 6.629052 5.906966 5.727324 6.883344 26 H 4.532886 5.083679 4.651767 4.370024 5.628093 27 H 5.406701 6.127498 4.605185 4.328059 5.547231 28 O 5.373515 5.038698 5.163733 5.394178 6.056093 29 H 6.139130 5.854130 6.046014 6.199079 6.962518 16 17 18 19 20 16 H 0.000000 17 H 1.744505 0.000000 18 H 3.079663 2.517630 0.000000 19 H 2.539164 3.072011 1.760485 0.000000 20 C 4.279117 4.163574 2.648594 2.739964 0.000000 21 H 4.994371 4.852233 3.654719 3.755785 1.096832 22 H 4.528014 4.752529 3.033601 2.573168 1.096034 23 H 4.757041 4.309132 2.402725 3.069861 1.095116 24 C 2.812274 3.425992 3.480817 2.799774 2.519928 25 H 3.830354 4.267320 4.295867 3.780989 2.719741 26 H 2.253326 3.026123 3.849949 3.222095 3.481391 27 H 3.060489 4.055648 3.785850 2.607372 2.817385 28 O 3.279783 2.485520 2.605147 3.323440 2.430923 29 H 3.992287 3.337767 3.499310 4.071305 2.622529 21 22 23 24 25 21 H 0.000000 22 H 1.771469 0.000000 23 H 1.775737 1.778619 0.000000 24 C 2.755060 2.789827 3.476436 0.000000 25 H 2.496987 3.071164 3.728706 1.097125 0.000000 26 H 3.738719 3.819695 4.328102 1.094057 1.768459 27 H 3.166869 2.643333 3.820887 1.095686 1.769648 28 O 2.710904 3.390879 2.672473 2.437944 2.746332 29 H 2.488444 3.623473 2.987818 2.550824 2.447113 26 27 28 29 26 H 0.000000 27 H 1.777644 0.000000 28 O 2.667200 3.393304 0.000000 29 H 2.839288 3.580930 0.972559 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022802 0.001928 0.015883 2 6 0 0.580946 0.455913 -0.301159 3 6 0 -0.502521 -0.452433 0.292477 4 6 0 -1.948970 0.000776 0.135035 5 6 0 -2.237489 1.441655 0.509322 6 1 0 -3.294199 1.686575 0.367301 7 1 0 -2.008523 1.569985 1.572069 8 1 0 -1.623636 2.142386 -0.059096 9 6 0 -2.953731 -0.989664 0.692559 10 1 0 -3.981470 -0.689334 0.471100 11 1 0 -2.781140 -2.002391 0.316598 12 1 0 -2.841483 -1.013225 1.781999 13 8 0 -2.167663 0.006691 -1.462335 14 1 0 -2.078288 -0.886690 -1.860954 15 1 0 -3.047585 0.359043 -1.721313 16 1 0 -0.418460 -1.472097 -0.100741 17 1 0 -0.341376 -0.542692 1.373559 18 1 0 0.468098 1.470571 0.096850 19 1 0 0.471631 0.526651 -1.389188 20 6 0 3.012421 1.052479 -0.508680 21 1 0 4.039767 0.774591 -0.243390 22 1 0 2.961265 1.141905 -1.599862 23 1 0 2.798373 2.032243 -0.068767 24 6 0 2.352683 -1.378760 -0.570782 25 1 0 3.399255 -1.635779 -0.365080 26 1 0 1.726874 -2.160674 -0.130401 27 1 0 2.215211 -1.393300 -1.657713 28 8 0 2.092871 -0.047040 1.454703 29 1 0 2.977175 -0.376337 1.690161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2382390 0.6133774 0.6105425 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.9361038885 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003945 -0.000758 0.000560 Ang= 0.46 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= 10189947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1819 1111. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1811 1195. Error on total polarization charges = 0.00777 SCF Done: E(RB3LYP) = -466.553972915 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000022334 -0.000210585 0.000944628 2 6 -0.001266988 0.000122184 -0.000530423 3 6 0.001492960 -0.000060182 -0.000730318 4 6 -0.000006789 0.001244472 -0.000288662 5 6 -0.000006038 0.000191178 0.000416330 6 1 -0.000143918 -0.000064528 0.000114055 7 1 0.000285521 -0.000342978 -0.000246196 8 1 -0.000137181 0.000034619 0.000318995 9 6 0.000625326 0.000221939 0.000140188 10 1 0.000032168 -0.000241496 0.000331232 11 1 0.000037093 0.000097834 -0.000066748 12 1 -0.000442190 -0.000285669 -0.000046610 13 8 -0.001071648 -0.001121926 0.000465324 14 1 0.000186525 0.000544822 0.000378096 15 1 0.000391603 0.000200004 -0.000929733 16 1 -0.000215983 -0.000467587 -0.000205838 17 1 -0.000461721 -0.000036445 0.000331536 18 1 0.000261052 0.000011178 -0.000372762 19 1 0.000279816 -0.000132584 0.000145723 20 6 -0.000300259 0.000099033 -0.000209689 21 1 0.000034001 0.000014206 0.000040370 22 1 0.000120935 0.000028539 0.000085539 23 1 -0.000089617 0.000031455 -0.000016933 24 6 0.000329026 -0.000141927 -0.000272271 25 1 -0.000000532 0.000107980 0.000058820 26 1 0.000147952 -0.000017236 0.000259174 27 1 -0.000122313 0.000047771 0.000087191 28 8 0.000181159 -0.000019869 -0.001384626 29 1 -0.000117627 0.000145800 0.001183606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492960 RMS 0.000452318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189072 RMS 0.000252784 Search for a local minimum. Step number 6 out of a maximum of 162 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= -1.42D-04 DEPred=-1.64D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.4270D+00 6.0436D-01 Trust test= 8.62D-01 RLast= 2.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00237 0.00237 0.00245 Eigenvalues --- 0.00256 0.00310 0.00358 0.00408 0.02216 Eigenvalues --- 0.03059 0.03374 0.03585 0.04369 0.04716 Eigenvalues --- 0.04776 0.05187 0.05267 0.05364 0.05421 Eigenvalues --- 0.05540 0.05548 0.05760 0.05803 0.05996 Eigenvalues --- 0.06260 0.06587 0.06877 0.08508 0.09051 Eigenvalues --- 0.11842 0.12669 0.13017 0.15435 0.15484 Eigenvalues --- 0.15696 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.16166 0.16430 0.16524 Eigenvalues --- 0.17074 0.18105 0.22769 0.25426 0.28372 Eigenvalues --- 0.28519 0.28519 0.28540 0.28634 0.28967 Eigenvalues --- 0.32480 0.33567 0.34675 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34829 Eigenvalues --- 0.34949 0.35123 0.36575 0.39804 0.39957 Eigenvalues --- 0.47797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.10975113D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93080 0.42646 -0.35726 Iteration 1 RMS(Cart)= 0.01065141 RMS(Int)= 0.00007191 Iteration 2 RMS(Cart)= 0.00008890 RMS(Int)= 0.00001394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91873 -0.00078 0.00084 -0.00215 -0.00131 2.91743 R2 2.90193 0.00027 -0.00035 0.00096 0.00061 2.90254 R3 2.90262 0.00010 -0.00065 0.00103 0.00038 2.90300 R4 2.72377 0.00019 -0.00115 0.00205 0.00090 2.72467 R5 2.89776 0.00053 -0.00168 0.00281 0.00113 2.89889 R6 2.07068 -0.00023 0.00012 -0.00058 -0.00046 2.07021 R7 2.07075 0.00001 -0.00015 0.00011 -0.00005 2.07070 R8 2.87983 0.00061 -0.00208 0.00236 0.00028 2.88011 R9 2.07130 0.00032 -0.00015 0.00048 0.00033 2.07163 R10 2.07255 -0.00039 0.00098 -0.00139 -0.00041 2.07214 R11 2.86558 0.00011 -0.00186 0.00165 -0.00022 2.86536 R12 2.86675 0.00037 -0.00276 0.00275 -0.00000 2.86675 R13 3.04677 0.00050 0.01608 -0.00600 0.01008 3.05685 R14 2.06732 0.00010 -0.00038 0.00041 0.00003 2.06735 R15 2.06865 -0.00012 0.00067 -0.00079 -0.00012 2.06852 R16 2.06226 0.00006 -0.00055 0.00063 0.00009 2.06235 R17 2.06620 0.00033 -0.00045 0.00088 0.00043 2.06663 R18 2.06729 -0.00004 -0.00037 0.00022 -0.00015 2.06714 R19 2.07012 -0.00043 0.00081 -0.00143 -0.00061 2.06951 R20 1.85638 -0.00047 0.00025 -0.00083 -0.00058 1.85580 R21 1.85683 -0.00096 0.00030 -0.00159 -0.00129 1.85553 R22 2.07271 -0.00004 -0.00002 -0.00014 -0.00016 2.07255 R23 2.07120 -0.00006 0.00017 -0.00033 -0.00017 2.07104 R24 2.06947 0.00006 -0.00013 0.00022 0.00008 2.06955 R25 2.07327 -0.00006 0.00024 -0.00038 -0.00014 2.07313 R26 2.06747 0.00020 0.00006 0.00017 0.00023 2.06769 R27 2.07055 0.00004 -0.00014 0.00014 -0.00000 2.07055 R28 1.83787 -0.00119 0.00047 -0.00180 -0.00133 1.83654 A1 1.90752 0.00010 0.00082 -0.00044 0.00038 1.90790 A2 1.96741 -0.00028 -0.00184 0.00071 -0.00113 1.96628 A3 1.83410 0.00009 -0.00024 0.00078 0.00054 1.83464 A4 1.92417 0.00021 0.00041 0.00038 0.00078 1.92496 A5 1.91018 -0.00011 0.00000 -0.00029 -0.00028 1.90990 A6 1.91802 -0.00002 0.00085 -0.00115 -0.00030 1.91773 A7 1.98889 -0.00061 -0.00043 -0.00145 -0.00189 1.98700 A8 1.86895 0.00003 0.00238 -0.00299 -0.00061 1.86835 A9 1.89222 0.00035 -0.00204 0.00289 0.00085 1.89306 A10 1.91255 0.00033 0.00187 -0.00077 0.00110 1.91365 A11 1.93065 -0.00012 -0.00075 -0.00087 -0.00163 1.92903 A12 1.86566 0.00006 -0.00100 0.00348 0.00248 1.86814 A13 2.04258 0.00009 0.00294 -0.00292 0.00001 2.04260 A14 1.93691 -0.00033 -0.00044 -0.00152 -0.00196 1.93495 A15 1.90343 -0.00001 0.00031 -0.00050 -0.00018 1.90325 A16 1.88850 0.00014 -0.00148 0.00207 0.00059 1.88909 A17 1.83980 -0.00007 0.00131 -0.00197 -0.00066 1.83914 A18 1.83983 0.00021 -0.00319 0.00579 0.00259 1.84242 A19 2.02380 0.00050 0.00195 0.00176 0.00362 2.02743 A20 1.97851 -0.00010 0.00194 -0.00086 0.00100 1.97952 A21 1.80513 -0.00021 -0.00191 -0.00053 -0.00241 1.80272 A22 1.98629 -0.00033 0.00094 -0.00068 0.00017 1.98646 A23 1.78774 -0.00002 -0.00210 0.00071 -0.00137 1.78637 A24 1.85112 0.00013 -0.00202 -0.00042 -0.00241 1.84871 A25 1.94386 0.00008 -0.00065 0.00125 0.00059 1.94445 A26 1.88727 -0.00075 0.00183 -0.00520 -0.00337 1.88390 A27 1.95470 0.00042 -0.00041 0.00199 0.00158 1.95628 A28 1.87740 0.00030 -0.00142 0.00262 0.00120 1.87861 A29 1.90918 -0.00027 0.00164 -0.00210 -0.00046 1.90872 A30 1.88887 0.00023 -0.00107 0.00148 0.00041 1.88929 A31 1.94850 0.00014 -0.00051 0.00152 0.00101 1.94951 A32 1.95369 0.00006 0.00009 0.00016 0.00025 1.95394 A33 1.88775 -0.00045 0.00090 -0.00326 -0.00236 1.88539 A34 1.91025 -0.00007 0.00128 -0.00101 0.00027 1.91051 A35 1.87932 0.00023 -0.00080 0.00181 0.00101 1.88033 A36 1.88147 0.00010 -0.00102 0.00081 -0.00022 1.88126 A37 1.96747 -0.00037 0.00066 -0.00585 -0.00521 1.96226 A38 1.96483 -0.00050 0.00005 -0.00560 -0.00557 1.95925 A39 1.87616 0.00015 0.00086 -0.00368 -0.00287 1.87329 A40 1.92588 -0.00002 -0.00025 0.00005 -0.00019 1.92568 A41 1.94531 -0.00020 0.00074 -0.00173 -0.00099 1.94432 A42 1.92717 0.00015 -0.00028 0.00070 0.00042 1.92758 A43 1.88093 0.00010 -0.00018 0.00082 0.00064 1.88157 A44 1.88871 -0.00003 -0.00009 0.00022 0.00013 1.88884 A45 1.89421 0.00001 0.00005 -0.00002 0.00003 1.89425 A46 1.92180 -0.00006 0.00121 -0.00116 0.00006 1.92185 A47 1.94533 -0.00010 -0.00119 0.00087 -0.00032 1.94501 A48 1.94322 -0.00019 0.00045 -0.00167 -0.00123 1.94199 A49 1.87838 0.00014 0.00012 0.00078 0.00090 1.87928 A50 1.87818 0.00014 -0.00033 0.00096 0.00062 1.87880 A51 1.89447 0.00009 -0.00025 0.00033 0.00007 1.89454 A52 1.87274 0.00017 -0.00197 0.00284 0.00086 1.87361 D1 -3.04686 -0.00012 -0.01558 0.00663 -0.00896 -3.05582 D2 -0.92899 -0.00006 -0.01181 0.00263 -0.00918 -0.93817 D3 1.07829 0.00020 -0.01276 0.00658 -0.00618 1.07211 D4 1.09018 -0.00027 -0.01543 0.00597 -0.00946 1.08073 D5 -3.07513 -0.00021 -0.01166 0.00198 -0.00968 -3.08481 D6 -1.06785 0.00005 -0.01261 0.00593 -0.00668 -1.07453 D7 -0.99844 -0.00015 -0.01531 0.00649 -0.00882 -1.00726 D8 1.11943 -0.00009 -0.01154 0.00250 -0.00904 1.11039 D9 3.12671 0.00017 -0.01249 0.00645 -0.00604 3.12067 D10 3.08677 0.00011 0.00215 -0.00150 0.00065 3.08742 D11 -1.10723 0.00009 0.00223 -0.00156 0.00068 -1.10655 D12 0.99956 0.00007 0.00260 -0.00226 0.00034 0.99991 D13 -1.02474 -0.00003 0.00066 -0.00066 0.00001 -1.02474 D14 1.06444 -0.00005 0.00075 -0.00071 0.00004 1.06448 D15 -3.11196 -0.00007 0.00112 -0.00141 -0.00030 -3.11225 D16 1.08691 0.00000 0.00198 -0.00203 -0.00005 1.08686 D17 -3.10710 -0.00001 0.00206 -0.00208 -0.00002 -3.10711 D18 -1.00031 -0.00004 0.00243 -0.00278 -0.00035 -1.00066 D19 3.09106 0.00008 -0.00090 0.00997 0.00907 3.10013 D20 -1.10883 0.00016 -0.00071 0.01074 0.01003 -1.09880 D21 1.00935 0.00007 -0.00156 0.01060 0.00904 1.01839 D22 0.95424 -0.00000 -0.00096 0.00977 0.00881 0.96305 D23 3.03754 0.00007 -0.00077 0.01054 0.00977 3.04731 D24 -1.12747 -0.00001 -0.00162 0.01040 0.00878 -1.11869 D25 -1.15272 0.00002 -0.00177 0.01062 0.00885 -1.14387 D26 0.93058 0.00009 -0.00158 0.01140 0.00981 0.94039 D27 3.04876 0.00001 -0.00243 0.01125 0.00882 3.05758 D28 3.09007 -0.00006 -0.01346 0.01862 0.00517 3.09523 D29 -1.14651 0.00005 -0.01262 0.01838 0.00576 -1.14075 D30 0.96886 0.00023 -0.01158 0.01794 0.00636 0.97522 D31 3.04386 0.00004 0.00569 0.00429 0.00998 3.05384 D32 -1.06055 0.00002 0.00564 0.00342 0.00906 -1.05149 D33 0.95876 0.00008 0.00170 0.00928 0.01098 0.96974 D34 0.95037 0.00017 0.00159 0.00963 0.01122 0.96159 D35 3.12915 0.00015 0.00154 0.00877 0.01030 3.13945 D36 -1.13473 0.00021 -0.00240 0.01462 0.01222 -1.12251 D37 -1.10223 -0.00003 0.00212 0.00636 0.00848 -1.09375 D38 1.07654 -0.00006 0.00207 0.00549 0.00756 1.08410 D39 3.09585 0.00001 -0.00187 0.01135 0.00948 3.10533 D40 -0.84467 -0.00016 -0.00281 0.00732 0.00452 -0.84016 D41 3.09336 -0.00009 -0.00821 0.00742 -0.00080 3.09256 D42 1.09688 -0.00008 -0.00563 0.00863 0.00300 1.09988 D43 -3.04758 0.00010 -0.00321 0.00987 0.00668 -3.04090 D44 0.89046 0.00017 -0.00860 0.00998 0.00136 0.89182 D45 -1.10603 0.00018 -0.00602 0.01118 0.00516 -1.10087 D46 1.27404 -0.00017 0.00046 0.00331 0.00378 1.27783 D47 -1.07110 -0.00010 -0.00493 0.00342 -0.00153 -1.07264 D48 -3.06759 -0.00009 -0.00235 0.00462 0.00226 -3.06532 D49 3.14056 0.00002 0.01262 -0.00675 0.00586 -3.13676 D50 -1.08340 -0.00003 0.01164 -0.00604 0.00559 -1.07781 D51 0.99628 0.00001 0.01126 -0.00638 0.00487 1.00115 D52 -0.80096 0.00006 0.01851 -0.00693 0.01158 -0.78938 D53 1.25826 0.00000 0.01752 -0.00622 0.01131 1.26957 D54 -2.94524 0.00005 0.01715 -0.00656 0.01059 -2.93465 D55 1.18890 0.00006 0.01533 -0.00731 0.00802 1.19691 D56 -3.03507 0.00001 0.01435 -0.00660 0.00775 -3.02732 D57 -0.95539 0.00005 0.01397 -0.00694 0.00703 -0.94836 D58 -3.03577 0.00025 0.00837 0.00972 0.01810 -3.01767 D59 -0.88741 0.00030 0.00973 0.00964 0.01938 -0.86803 D60 1.18286 0.00018 0.00909 0.00865 0.01776 1.20061 D61 0.88479 -0.00007 0.00265 0.00867 0.01131 0.89610 D62 3.03315 -0.00001 0.00401 0.00860 0.01259 3.04574 D63 -1.17977 -0.00014 0.00337 0.00761 0.01097 -1.16880 D64 -1.06700 0.00003 0.00589 0.00841 0.01429 -1.05271 D65 1.08136 0.00009 0.00724 0.00833 0.01557 1.09693 D66 -3.13156 -0.00004 0.00661 0.00734 0.01395 -3.11761 D67 1.10293 0.00009 0.00972 0.01627 0.02598 1.12891 D68 -3.05420 -0.00036 0.01141 0.00283 0.01425 -3.03996 D69 -3.07033 0.00055 0.01017 0.01829 0.02845 -3.04188 D70 -0.94428 0.00011 0.01186 0.00485 0.01672 -0.92756 D71 -0.98334 0.00024 0.00936 0.01767 0.02702 -0.95632 D72 1.14272 -0.00021 0.01105 0.00423 0.01529 1.15800 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.048567 0.001800 NO RMS Displacement 0.010646 0.001200 NO Predicted change in Energy=-5.014316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000534 -0.051657 -0.062943 2 6 0 0.015217 -0.030157 1.480674 3 6 0 1.424100 -0.015018 2.087347 4 6 0 1.524751 0.125481 3.601606 5 6 0 0.693407 1.228346 4.227447 6 1 0 0.827482 1.262619 5.312654 7 1 0 1.039288 2.183707 3.820220 8 1 0 -0.368157 1.122981 3.997190 9 6 0 2.949256 0.063180 4.119531 10 1 0 2.981529 0.041192 5.212444 11 1 0 3.491773 -0.799238 3.721424 12 1 0 3.470037 0.967924 3.788551 13 8 0 0.794934 -1.210623 4.148300 14 1 0 1.276363 -2.029361 3.898687 15 1 0 0.704118 -1.211239 5.125997 16 1 0 1.988030 -0.905915 1.787229 17 1 0 1.980562 0.836884 1.678704 18 1 0 -0.530595 0.866324 1.794604 19 1 0 -0.550782 -0.894721 1.845200 20 6 0 -1.448988 0.058741 -0.558788 21 1 0 -1.474834 0.100603 -1.654431 22 1 0 -2.046731 -0.803552 -0.242165 23 1 0 -1.917924 0.968918 -0.170139 24 6 0 0.668087 -1.307441 -0.643712 25 1 0 0.597118 -1.300389 -1.738444 26 1 0 1.728922 -1.354814 -0.379877 27 1 0 0.178617 -2.219724 -0.284984 28 8 0 0.734851 1.123127 -0.462368 29 1 0 0.782281 1.119138 -1.433055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543837 0.000000 3 C 2.579075 1.534024 0.000000 4 C 3.972849 2.607924 1.524090 0.000000 5 C 4.530555 3.096535 2.580677 1.516286 0.000000 6 H 5.595374 4.124938 3.520073 2.169551 1.093995 7 H 4.599437 3.379850 2.825830 2.125973 1.094615 8 H 4.242686 2.794558 2.855648 2.175913 1.091347 9 C 5.118714 3.947259 2.542044 1.517017 2.541282 10 H 6.060088 4.767621 3.492131 2.173501 2.759540 11 H 5.202794 4.207005 2.749633 2.176841 3.492565 12 H 5.283086 4.272966 2.836570 2.128097 2.823141 13 O 4.439464 3.019551 2.464315 1.617616 2.442364 14 H 4.607990 3.381434 2.712999 2.189360 3.325745 15 H 5.363279 3.893317 3.344056 2.187242 2.599823 16 H 2.846582 2.180119 1.096260 2.137842 3.490814 17 H 2.782687 2.157210 1.096529 2.100335 2.882030 18 H 2.138988 1.095510 2.164092 2.835234 2.747356 19 H 2.157711 1.095767 2.175470 2.904068 3.424985 20 C 1.535957 2.512211 3.906674 5.114338 5.372698 21 H 2.175484 3.473649 4.734774 6.051781 6.369424 22 H 2.188324 2.796059 4.253831 5.328523 5.622668 23 H 2.175671 2.731367 4.151324 5.175853 5.121046 24 C 1.536201 2.563340 3.114578 4.561783 5.491725 25 H 2.173142 3.509247 4.119800 5.604439 6.480403 26 H 2.187690 2.855372 2.824033 4.252665 5.382605 27 H 2.186671 2.817527 3.469858 4.734728 5.702301 28 O 1.441832 2.371360 2.876018 4.258535 4.691178 29 H 1.964459 3.224761 3.753861 5.185213 5.662253 6 7 8 9 10 6 H 0.000000 7 H 1.766529 0.000000 8 H 1.783115 1.771259 0.000000 9 C 2.713691 2.869529 3.484735 0.000000 10 H 2.478275 3.209511 3.723911 1.093611 0.000000 11 H 3.725817 3.862953 4.320884 1.093883 1.786005 12 H 3.064773 2.718027 3.846987 1.095137 1.767752 13 O 2.733808 3.418892 2.611767 2.502899 2.735076 14 H 3.610807 4.220463 3.556883 2.688135 2.986761 15 H 2.483954 3.652814 2.805809 2.770877 2.600511 16 H 4.298608 3.818236 3.814704 2.702356 3.690007 17 H 3.836200 2.699262 3.312658 2.737630 3.757976 18 H 3.791846 2.881518 2.223430 4.261418 4.969657 19 H 4.310100 3.988201 2.955594 4.282571 4.969053 20 C 6.411355 5.466508 4.801847 6.421155 7.275776 21 H 7.429079 6.374318 5.849001 7.274105 8.186372 22 H 6.586818 5.911869 4.949876 6.688460 7.466576 23 H 6.138773 5.113098 4.448836 6.550653 7.337405 24 C 6.489138 5.679136 5.340293 5.456263 6.439363 25 H 7.506001 6.575194 6.300950 6.458153 7.469947 26 H 6.329965 5.535118 5.449396 4.872842 5.898467 27 H 6.624296 6.081419 5.459822 5.682239 6.571893 28 O 5.777449 4.422450 4.593940 5.198160 6.198519 29 H 6.747387 5.366215 5.550774 6.053267 7.082466 11 12 13 14 15 11 H 0.000000 12 H 1.768571 0.000000 13 O 2.761232 3.468669 0.000000 14 H 2.540210 3.715919 0.982045 0.000000 15 H 3.148586 3.766672 0.981906 1.582112 0.000000 16 H 2.452292 3.116554 2.662890 2.495367 3.590128 17 H 3.022145 2.585954 3.420074 3.693181 4.208080 18 H 4.760901 4.471152 3.407436 4.009646 4.115697 19 H 4.457756 4.838703 2.686078 2.973664 3.526838 20 C 6.592986 6.627426 5.366857 5.626437 6.210112 21 H 7.374057 7.404731 6.367327 6.553088 7.241752 22 H 6.810659 7.058295 5.245660 5.449057 6.045704 23 H 6.894596 6.685906 5.546072 5.979005 6.298987 24 C 5.223589 5.716044 4.794668 4.639457 5.770623 25 H 6.200027 6.629221 5.890750 5.724511 6.865853 26 H 4.498553 5.079605 4.625744 4.354990 5.602275 27 H 5.389443 6.130924 4.588261 4.329480 5.529187 28 O 5.366584 5.057236 5.168003 5.408347 6.056404 29 H 6.131083 5.874697 6.048097 6.211654 6.961173 16 17 18 19 20 16 H 0.000000 17 H 1.746191 0.000000 18 H 3.079668 2.514002 0.000000 19 H 2.539498 3.071462 1.761888 0.000000 20 C 4.271703 4.168176 2.652186 2.737704 0.000000 21 H 4.984930 4.857125 3.657016 3.753926 1.096747 22 H 4.517545 4.753930 3.039010 2.569682 1.095946 23 H 4.754236 4.316693 2.407368 3.066564 1.095159 24 C 2.795165 3.422622 3.479581 2.801903 2.521045 25 H 3.810592 4.261309 4.295208 3.784804 2.724953 26 H 2.228227 3.017386 3.842817 3.218649 3.482708 27 H 3.048629 4.055359 3.788320 2.612536 2.813445 28 O 3.278438 2.493575 2.600236 3.324069 2.431330 29 H 3.990602 3.346430 3.493615 4.071811 2.620562 21 22 23 24 25 21 H 0.000000 22 H 1.771739 0.000000 23 H 1.775788 1.778604 0.000000 24 C 2.756130 2.790229 3.477576 0.000000 25 H 2.502563 3.078251 3.732931 1.097052 0.000000 26 H 3.742563 3.818167 4.329342 1.094177 1.769080 27 H 3.161203 2.638096 3.817868 1.095686 1.769990 28 O 2.710956 3.390838 2.673274 2.438238 2.742403 29 H 2.486160 3.621915 2.984733 2.554289 2.445743 26 27 28 29 26 H 0.000000 27 H 1.777785 0.000000 28 O 2.671174 3.393452 0.000000 29 H 2.850570 3.581966 0.971854 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022882 0.002328 0.015911 2 6 0 0.582209 0.462861 -0.293608 3 6 0 -0.500794 -0.448019 0.298534 4 6 0 -1.948085 0.001975 0.138206 5 6 0 -2.244579 1.443212 0.504336 6 1 0 -3.303345 1.680872 0.365204 7 1 0 -2.011485 1.576295 1.565532 8 1 0 -1.637655 2.145586 -0.069557 9 6 0 -2.952880 -0.990080 0.692781 10 1 0 -3.980259 -0.701526 0.453586 11 1 0 -2.766272 -2.005886 0.332372 12 1 0 -2.854106 -0.998620 1.783421 13 8 0 -2.162239 0.001198 -1.465171 14 1 0 -2.091995 -0.898657 -1.852133 15 1 0 -3.037599 0.363246 -1.723640 16 1 0 -0.412617 -1.466967 -0.096123 17 1 0 -0.341968 -0.536585 1.379878 18 1 0 0.474415 1.474848 0.111862 19 1 0 0.468143 0.538770 -1.380776 20 6 0 3.015455 1.046907 -0.515894 21 1 0 4.042628 0.763433 -0.256256 22 1 0 2.957562 1.134567 -1.606793 23 1 0 2.809639 2.028664 -0.076388 24 6 0 2.340685 -1.381545 -0.570443 25 1 0 3.384285 -1.648629 -0.362864 26 1 0 1.705708 -2.157201 -0.131826 27 1 0 2.204732 -1.393320 -1.657598 28 8 0 2.101538 -0.045078 1.454815 29 1 0 2.986445 -0.373689 1.686017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2363561 0.6132633 0.6104846 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.8240438019 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.44D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001186 -0.000178 0.000197 Ang= 0.14 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= 10156800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1678 432. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1642 705. Error on total polarization charges = 0.00775 SCF Done: E(RB3LYP) = -466.554026706 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 -0.000034987 -0.000120250 0.000412981 2 6 -0.000690153 0.000125678 -0.000348652 3 6 0.000931916 0.000099801 -0.000323924 4 6 -0.000382484 0.000202228 0.000090118 5 6 0.000173849 0.000162141 0.000026938 6 1 -0.000073559 -0.000064368 0.000049524 7 1 0.000121731 -0.000112983 -0.000098143 8 1 -0.000116609 -0.000010619 0.000078511 9 6 0.000362855 0.000198915 0.000032059 10 1 0.000015616 -0.000079851 0.000112869 11 1 0.000012147 0.000069569 -0.000048369 12 1 -0.000176376 -0.000096496 -0.000013970 13 8 -0.000451435 -0.000461469 -0.000043194 14 1 0.000132853 0.000158846 0.000217548 15 1 0.000169753 0.000105637 -0.000262138 16 1 -0.000144392 -0.000129886 0.000022130 17 1 -0.000218584 -0.000028197 0.000149196 18 1 0.000128627 0.000062899 -0.000070955 19 1 0.000158728 -0.000029635 0.000095992 20 6 -0.000045487 0.000019917 -0.000103313 21 1 -0.000013817 -0.000004253 -0.000009454 22 1 0.000036592 0.000009084 0.000031493 23 1 -0.000029751 0.000017450 -0.000008325 24 6 0.000152298 -0.000001483 -0.000209174 25 1 -0.000000211 0.000074567 0.000047545 26 1 0.000030017 -0.000036698 0.000010683 27 1 -0.000057870 -0.000018157 0.000050484 28 8 0.000117305 -0.000134091 -0.000429008 29 1 -0.000108575 0.000021706 0.000540543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931916 RMS 0.000207684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545855 RMS 0.000103405 Search for a local minimum. Step number 7 out of a maximum of 162 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= -5.38D-05 DEPred=-5.01D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 1.4270D+00 2.7528D-01 Trust test= 1.07D+00 RLast= 9.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00237 0.00239 0.00241 Eigenvalues --- 0.00257 0.00305 0.00370 0.00431 0.02732 Eigenvalues --- 0.03064 0.03186 0.03618 0.04350 0.04629 Eigenvalues --- 0.04754 0.05175 0.05263 0.05386 0.05427 Eigenvalues --- 0.05542 0.05548 0.05768 0.05819 0.06007 Eigenvalues --- 0.06292 0.06605 0.06940 0.08480 0.09045 Eigenvalues --- 0.12137 0.12829 0.13060 0.15317 0.15435 Eigenvalues --- 0.15700 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16076 0.16162 0.16427 0.16542 Eigenvalues --- 0.17164 0.18242 0.23363 0.25313 0.28224 Eigenvalues --- 0.28519 0.28519 0.28540 0.28580 0.29059 Eigenvalues --- 0.32935 0.33575 0.34668 0.34807 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.34915 0.35239 0.36602 0.39814 0.39980 Eigenvalues --- 0.45316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.95018334D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40068 -1.09080 -0.38173 0.07186 Iteration 1 RMS(Cart)= 0.02747603 RMS(Int)= 0.00033416 Iteration 2 RMS(Cart)= 0.00038352 RMS(Int)= 0.00003306 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91743 -0.00033 -0.00170 0.00007 -0.00163 2.91580 R2 2.90254 0.00008 0.00104 -0.00047 0.00056 2.90310 R3 2.90300 0.00007 0.00099 -0.00046 0.00053 2.90353 R4 2.72467 -0.00011 0.00215 -0.00222 -0.00006 2.72461 R5 2.89889 0.00033 0.00183 -0.00003 0.00180 2.90068 R6 2.07021 -0.00003 -0.00063 0.00036 -0.00027 2.06994 R7 2.07070 -0.00003 -0.00021 -0.00006 -0.00027 2.07043 R8 2.88011 0.00013 -0.00115 0.00066 -0.00049 2.87962 R9 2.07163 0.00003 0.00009 -0.00018 -0.00009 2.07154 R10 2.07214 -0.00019 -0.00035 -0.00018 -0.00053 2.07161 R11 2.86536 -0.00006 -0.00049 -0.00055 -0.00104 2.86432 R12 2.86675 0.00023 -0.00029 0.00043 0.00015 2.86689 R13 3.05685 0.00021 0.02372 -0.00978 0.01395 3.07080 R14 2.06735 0.00004 -0.00010 0.00007 -0.00003 2.06732 R15 2.06852 -0.00002 -0.00024 0.00029 0.00005 2.06857 R16 2.06235 0.00010 0.00029 0.00003 0.00032 2.06266 R17 2.06663 0.00011 0.00037 -0.00001 0.00036 2.06699 R18 2.06714 -0.00003 -0.00024 -0.00007 -0.00031 2.06683 R19 2.06951 -0.00016 -0.00078 0.00019 -0.00059 2.06892 R20 1.85580 -0.00012 -0.00080 0.00051 -0.00029 1.85551 R21 1.85553 -0.00028 -0.00162 0.00064 -0.00098 1.85455 R22 2.07255 0.00001 -0.00042 0.00032 -0.00010 2.07245 R23 2.07104 -0.00002 -0.00036 0.00020 -0.00016 2.07087 R24 2.06955 0.00003 0.00009 -0.00001 0.00008 2.06963 R25 2.07313 -0.00005 -0.00035 0.00010 -0.00025 2.07288 R26 2.06769 0.00003 0.00009 -0.00003 0.00006 2.06775 R27 2.07055 0.00006 -0.00013 0.00027 0.00014 2.07069 R28 1.83654 -0.00055 -0.00162 -0.00022 -0.00184 1.83470 A1 1.90790 0.00001 -0.00010 0.00092 0.00082 1.90872 A2 1.96628 0.00012 -0.00119 0.00246 0.00127 1.96755 A3 1.83464 -0.00010 0.00091 -0.00230 -0.00139 1.83325 A4 1.92496 -0.00006 0.00096 -0.00070 0.00026 1.92521 A5 1.90990 0.00005 -0.00035 0.00009 -0.00026 1.90963 A6 1.91773 -0.00003 -0.00023 -0.00056 -0.00079 1.91694 A7 1.98700 -0.00008 -0.00206 0.00089 -0.00118 1.98583 A8 1.86835 0.00001 -0.00175 0.00146 -0.00030 1.86805 A9 1.89306 0.00012 0.00144 0.00020 0.00163 1.89470 A10 1.91365 -0.00002 0.00045 -0.00143 -0.00099 1.91267 A11 1.92903 -0.00008 -0.00190 0.00020 -0.00170 1.92733 A12 1.86814 0.00006 0.00426 -0.00141 0.00285 1.87098 A13 2.04260 -0.00028 -0.00111 -0.00111 -0.00222 2.04037 A14 1.93495 0.00004 -0.00202 0.00138 -0.00064 1.93431 A15 1.90325 0.00003 -0.00054 -0.00006 -0.00061 1.90264 A16 1.88909 0.00010 0.00182 -0.00129 0.00054 1.88962 A17 1.83914 0.00008 -0.00237 0.00215 -0.00022 1.83891 A18 1.84242 0.00006 0.00489 -0.00106 0.00383 1.84625 A19 2.02743 0.00010 0.00472 -0.00262 0.00207 2.02950 A20 1.97952 -0.00001 0.00301 -0.00244 0.00054 1.98006 A21 1.80272 -0.00006 -0.00497 0.00327 -0.00170 1.80102 A22 1.98646 -0.00013 0.00218 -0.00290 -0.00074 1.98572 A23 1.78637 0.00006 -0.00288 0.00322 0.00035 1.78672 A24 1.84871 0.00006 -0.00499 0.00391 -0.00108 1.84763 A25 1.94445 0.00001 0.00146 -0.00122 0.00024 1.94469 A26 1.88390 -0.00028 -0.00561 0.00229 -0.00332 1.88058 A27 1.95628 0.00012 0.00179 -0.00057 0.00121 1.95749 A28 1.87861 0.00013 0.00259 -0.00099 0.00161 1.88021 A29 1.90872 -0.00008 0.00002 -0.00025 -0.00024 1.90848 A30 1.88929 0.00010 -0.00031 0.00082 0.00051 1.88979 A31 1.94951 0.00006 0.00153 -0.00040 0.00113 1.95064 A32 1.95394 0.00001 0.00065 -0.00044 0.00020 1.95414 A33 1.88539 -0.00019 -0.00385 0.00117 -0.00268 1.88271 A34 1.91051 -0.00001 0.00047 0.00039 0.00086 1.91137 A35 1.88033 0.00008 0.00119 -0.00024 0.00095 1.88128 A36 1.88126 0.00004 -0.00008 -0.00047 -0.00055 1.88071 A37 1.96226 -0.00011 -0.01087 0.00464 -0.00638 1.95588 A38 1.95925 -0.00027 -0.01101 0.00317 -0.00800 1.95125 A39 1.87329 0.00004 -0.00500 0.00083 -0.00445 1.86884 A40 1.92568 0.00003 -0.00060 0.00067 0.00006 1.92574 A41 1.94432 -0.00006 -0.00176 0.00081 -0.00095 1.94337 A42 1.92758 0.00004 0.00035 -0.00015 0.00019 1.92778 A43 1.88157 0.00002 0.00147 -0.00085 0.00063 1.88219 A44 1.88884 -0.00002 0.00042 -0.00035 0.00007 1.88891 A45 1.89425 0.00000 0.00022 -0.00018 0.00004 1.89428 A46 1.92185 -0.00010 -0.00008 -0.00059 -0.00067 1.92118 A47 1.94501 0.00007 -0.00011 0.00062 0.00051 1.94551 A48 1.94199 -0.00007 -0.00237 0.00109 -0.00128 1.94071 A49 1.87928 0.00002 0.00131 -0.00081 0.00050 1.87978 A50 1.87880 0.00008 0.00109 -0.00031 0.00078 1.87959 A51 1.89454 0.00001 0.00033 -0.00010 0.00024 1.89478 A52 1.87361 -0.00004 0.00074 -0.00157 -0.00083 1.87277 D1 -3.05582 0.00002 -0.00365 0.01328 0.00963 -3.04619 D2 -0.93817 -0.00005 -0.00561 0.01305 0.00744 -0.93073 D3 1.07211 0.00008 -0.00084 0.01226 0.01142 1.08353 D4 1.08073 -0.00001 -0.00398 0.01181 0.00783 1.08856 D5 -3.08481 -0.00007 -0.00595 0.01159 0.00564 -3.07917 D6 -1.07453 0.00006 -0.00117 0.01079 0.00962 -1.06491 D7 -1.00726 0.00003 -0.00362 0.01260 0.00897 -0.99828 D8 1.11039 -0.00003 -0.00558 0.01237 0.00679 1.11718 D9 3.12067 0.00009 -0.00081 0.01158 0.01077 3.13144 D10 3.08742 -0.00006 -0.00220 0.00472 0.00252 3.08994 D11 -1.10655 -0.00006 -0.00190 0.00463 0.00273 -1.10383 D12 0.99991 -0.00007 -0.00256 0.00483 0.00227 1.00217 D13 -1.02474 0.00007 -0.00313 0.00799 0.00486 -1.01987 D14 1.06448 0.00007 -0.00283 0.00789 0.00507 1.06954 D15 -3.11225 0.00006 -0.00348 0.00809 0.00461 -3.10764 D16 1.08686 0.00003 -0.00304 0.00691 0.00388 1.09073 D17 -3.10711 0.00003 -0.00273 0.00682 0.00408 -3.10303 D18 -1.00066 0.00001 -0.00339 0.00702 0.00362 -0.99703 D19 3.10013 0.00005 0.00805 -0.00146 0.00659 3.10672 D20 -1.09880 0.00005 0.00956 -0.00245 0.00710 -1.09169 D21 1.01839 0.00006 0.00825 -0.00138 0.00687 1.02526 D22 0.96305 -0.00001 0.00832 -0.00386 0.00446 0.96750 D23 3.04731 -0.00001 0.00983 -0.00486 0.00497 3.05227 D24 -1.11869 -0.00000 0.00852 -0.00379 0.00473 -1.11396 D25 -1.14387 -0.00002 0.00829 -0.00316 0.00513 -1.13874 D26 0.94039 -0.00001 0.00980 -0.00416 0.00564 0.94603 D27 3.05758 -0.00001 0.00850 -0.00309 0.00540 3.06299 D28 3.09523 0.00008 0.00208 0.01049 0.01257 3.10780 D29 -1.14075 0.00006 0.00227 0.01037 0.01265 -1.12811 D30 0.97522 0.00000 0.00309 0.00921 0.01230 0.98752 D31 3.05384 -0.00001 0.00236 0.01024 0.01260 3.06643 D32 -1.05149 -0.00006 0.00219 0.00876 0.01096 -1.04053 D33 0.96974 0.00005 0.00665 0.00823 0.01488 0.98462 D34 0.96159 0.00004 0.00565 0.00881 0.01446 0.97605 D35 3.13945 -0.00001 0.00548 0.00733 0.01282 -3.13092 D36 -1.12251 0.00010 0.00994 0.00680 0.01674 -1.10577 D37 -1.09375 0.00003 0.00130 0.01129 0.01259 -1.08116 D38 1.08410 -0.00002 0.00113 0.00982 0.01095 1.09506 D39 3.10533 0.00009 0.00560 0.00928 0.01488 3.12021 D40 -0.84016 -0.00003 0.02104 0.00315 0.02419 -0.81596 D41 3.09256 0.00007 0.00920 0.01328 0.02247 3.11504 D42 1.09988 0.00004 0.01661 0.00788 0.02448 1.12436 D43 -3.04090 0.00004 0.02307 0.00326 0.02633 -3.01457 D44 0.89182 0.00015 0.01123 0.01339 0.02461 0.91643 D45 -1.10087 0.00011 0.01864 0.00798 0.02662 -1.07425 D46 1.27783 -0.00011 0.01782 0.00402 0.02184 1.29967 D47 -1.07264 -0.00000 0.00598 0.01414 0.02012 -1.05252 D48 -3.06532 -0.00004 0.01339 0.00874 0.02213 -3.04320 D49 -3.13676 0.00001 0.00184 0.00084 0.00267 -3.13409 D50 -1.07781 0.00001 0.00238 0.00034 0.00272 -1.07509 D51 1.00115 0.00003 -0.00056 0.00249 0.00193 1.00307 D52 -0.78938 -0.00004 0.01410 -0.00913 0.00497 -0.78441 D53 1.26957 -0.00005 0.01464 -0.00962 0.00502 1.27459 D54 -2.93465 -0.00003 0.01170 -0.00747 0.00423 -2.93043 D55 1.19691 0.00001 0.00751 -0.00392 0.00359 1.20050 D56 -3.02732 0.00001 0.00806 -0.00442 0.00364 -3.02369 D57 -0.94836 0.00002 0.00511 -0.00227 0.00284 -0.94552 D58 -3.01767 0.00004 0.02215 0.00320 0.02535 -2.99231 D59 -0.86803 0.00008 0.02437 0.00309 0.02747 -0.84056 D60 1.20061 0.00002 0.02221 0.00300 0.02521 1.22583 D61 0.89610 0.00004 0.00944 0.01296 0.02239 0.91849 D62 3.04574 0.00008 0.01166 0.01285 0.02450 3.07025 D63 -1.16880 0.00002 0.00950 0.01276 0.02225 -1.14655 D64 -1.05271 -0.00000 0.01475 0.00821 0.02296 -1.02974 D65 1.09693 0.00003 0.01697 0.00810 0.02507 1.12201 D66 -3.11761 -0.00002 0.01481 0.00801 0.02282 -3.09479 D67 1.12891 0.00012 0.04808 -0.00441 0.04360 1.17251 D68 -3.03996 -0.00010 0.02512 0.00237 0.02756 -3.01239 D69 -3.04188 0.00023 0.05011 -0.00469 0.04535 -2.99653 D70 -0.92756 0.00001 0.02715 0.00209 0.02931 -0.89825 D71 -0.95632 0.00014 0.04918 -0.00486 0.04424 -0.91208 D72 1.15800 -0.00008 0.02621 0.00192 0.02820 1.18620 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.118837 0.001800 NO RMS Displacement 0.027446 0.001200 NO Predicted change in Energy=-2.521634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003458 -0.053374 -0.064408 2 6 0 0.017019 -0.017967 1.478099 3 6 0 1.427043 -0.012208 2.084687 4 6 0 1.525597 0.124127 3.599201 5 6 0 0.675469 1.207629 4.232255 6 1 0 0.812619 1.240359 5.317111 7 1 0 1.003619 2.169509 3.825627 8 1 0 -0.385023 1.083956 4.005397 9 6 0 2.950854 0.084055 4.117476 10 1 0 2.983976 0.032688 5.209570 11 1 0 3.516383 -0.751416 3.695122 12 1 0 3.445975 1.011206 3.811059 13 8 0 0.817740 -1.234679 4.140678 14 1 0 1.339249 -2.036234 3.917852 15 1 0 0.707464 -1.224478 5.115795 16 1 0 1.984712 -0.906509 1.783180 17 1 0 1.986690 0.838877 1.679456 18 1 0 -0.517580 0.888184 1.782925 19 1 0 -0.556447 -0.873559 1.851586 20 6 0 -1.442920 0.081640 -0.564251 21 1 0 -1.466213 0.111247 -1.660297 22 1 0 -2.058314 -0.764412 -0.238072 23 1 0 -1.893538 1.005792 -0.186955 24 6 0 0.648123 -1.326112 -0.634775 25 1 0 0.583373 -1.322745 -1.729778 26 1 0 1.706118 -1.394945 -0.364225 27 1 0 0.136518 -2.225318 -0.273696 28 8 0 0.761268 1.103573 -0.471818 29 1 0 0.800014 1.096429 -1.441899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542973 0.000000 3 C 2.578158 1.534975 0.000000 4 C 3.971202 2.606735 1.523828 0.000000 5 C 4.528029 3.085615 2.581650 1.515735 0.000000 6 H 5.593678 4.117569 3.520654 2.169222 1.093980 7 H 4.590632 3.356981 2.823128 2.123044 1.094642 8 H 4.243553 2.786235 2.859071 2.176404 1.091515 9 C 5.118025 3.947671 2.542341 1.517094 2.540269 10 H 6.058526 4.767522 3.491554 2.174516 2.768544 11 H 5.192492 4.206981 2.739575 2.176926 3.492444 12 H 5.291833 4.273130 2.846721 2.125946 2.809216 13 O 4.443117 3.034941 2.468357 1.624996 2.448162 14 H 4.644833 3.431339 2.732194 2.191671 3.325974 15 H 5.357388 3.894254 3.342904 2.188180 2.587820 16 H 2.840210 2.180458 1.096210 2.137973 3.490225 17 H 2.787541 2.157390 1.096249 2.099737 2.893452 18 H 2.137908 1.095365 2.164099 2.838523 2.743106 19 H 2.158062 1.095624 2.174970 2.895590 3.393604 20 C 1.536255 2.512476 3.906708 5.113533 5.363012 21 H 2.175751 3.473644 4.734034 6.050902 6.364828 22 H 2.187839 2.794536 4.255436 5.325277 5.598780 23 H 2.176108 2.733261 4.150053 5.177141 5.115658 24 C 1.536481 2.563937 3.119060 4.560669 5.487128 25 H 2.172801 3.509085 4.120610 5.601718 6.477431 26 H 2.188322 2.853644 2.826131 4.248401 5.381753 27 H 2.186057 2.820543 3.482138 4.738013 5.690272 28 O 1.441799 2.369375 2.867741 4.256372 4.706006 29 H 1.963168 3.222010 3.749540 5.185029 5.676610 6 7 8 9 10 6 H 0.000000 7 H 1.767576 0.000000 8 H 1.783088 1.771742 0.000000 9 C 2.710759 2.868103 3.484313 0.000000 10 H 2.486931 3.225386 3.728988 1.093803 0.000000 11 H 3.729391 3.855233 4.322711 1.093718 1.786569 12 H 3.042248 2.703143 3.836614 1.094826 1.768269 13 O 2.740408 3.423785 2.615532 2.507942 2.727879 14 H 3.601573 4.220122 3.566001 2.670720 2.941785 15 H 2.475279 3.642992 2.784848 2.782391 2.602262 16 H 4.297850 3.820474 3.809966 2.713593 3.690632 17 H 3.843457 2.709808 3.330929 2.728242 3.755825 18 H 3.792615 2.851048 2.235012 4.257556 4.973395 19 H 4.284023 3.948532 2.915501 4.283975 4.963057 20 C 6.404725 5.442038 4.796400 6.420578 7.275768 21 H 7.426452 6.358607 5.849377 7.272818 8.185684 22 H 6.566690 5.873413 4.921726 6.691970 7.465712 23 H 6.137838 5.084150 4.456180 6.545675 7.338907 24 C 6.483732 5.678110 5.329822 5.465805 6.438859 25 H 7.502046 6.575330 6.294619 6.463314 7.466903 26 H 6.326195 5.545602 5.441637 4.880825 5.893916 27 H 6.612500 6.072135 5.434513 5.704041 6.578207 28 O 5.790772 4.434297 4.621668 5.186070 6.193980 29 H 6.760554 5.379571 5.574719 6.046293 7.081191 11 12 13 14 15 11 H 0.000000 12 H 1.767834 0.000000 13 O 2.777542 3.472790 0.000000 14 H 2.537770 3.706291 0.981893 0.000000 15 H 3.183100 3.768297 0.981386 1.578977 0.000000 16 H 2.454708 3.150431 2.650908 2.499945 3.583126 17 H 2.988629 2.589004 3.423987 3.700791 4.207407 18 H 4.755801 4.454013 3.442183 4.069146 4.131839 19 H 4.472303 4.838518 2.694205 3.035611 3.517908 20 C 6.590214 6.626366 5.383273 5.684637 6.212327 21 H 7.365526 7.407783 6.378030 6.602882 7.240473 22 H 6.822568 7.060133 5.259875 5.516582 6.043598 23 H 6.886622 6.670424 5.576661 6.046014 6.313357 24 C 5.225438 5.749476 4.779339 4.659221 5.751774 25 H 6.193424 6.659031 5.875792 5.742486 6.847403 26 H 4.491046 5.123442 4.594459 4.345346 5.572880 27 H 5.417324 6.173558 4.575164 4.364790 5.511286 28 O 5.328699 5.055612 5.171627 5.427859 6.053440 29 H 6.097719 5.882341 6.049755 6.231475 6.956905 16 17 18 19 20 16 H 0.000000 17 H 1.748466 0.000000 18 H 3.079349 2.506891 0.000000 19 H 2.542294 3.070767 1.763508 0.000000 20 C 4.270308 4.167715 2.648773 2.744905 0.000000 21 H 4.980185 4.858594 3.655039 3.759101 1.096694 22 H 4.522357 4.754945 3.031396 2.575692 1.095859 23 H 4.751753 4.309005 2.405727 3.078217 1.095201 24 C 2.794467 3.440146 3.479546 2.799604 2.521745 25 H 3.804980 4.273732 4.294110 3.785119 2.727016 26 H 2.219805 3.040610 3.842884 3.209496 3.483784 27 H 3.063629 4.077650 3.788327 2.612332 2.810889 28 O 3.259181 2.489920 2.601098 3.323196 2.431324 29 H 3.976984 3.349237 3.489829 4.070366 2.613583 21 22 23 24 25 21 H 0.000000 22 H 1.772029 0.000000 23 H 1.775825 1.778591 0.000000 24 C 2.754653 2.792433 3.478269 0.000000 25 H 2.502392 3.084710 3.733293 1.096921 0.000000 26 H 3.743274 3.818957 4.330414 1.094207 1.769322 27 H 3.154511 2.636816 3.816899 1.095760 1.770449 28 O 2.712723 3.390287 2.671836 2.437770 2.738819 29 H 2.480738 3.616900 2.972931 2.557972 2.445856 26 27 28 29 26 H 0.000000 27 H 1.778022 0.000000 28 O 2.673370 3.392798 0.000000 29 H 2.861703 3.583145 0.970881 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022711 0.002099 0.014951 2 6 0 0.583186 0.467019 -0.288997 3 6 0 -0.499912 -0.440563 0.310455 4 6 0 -1.946516 0.007061 0.140091 5 6 0 -2.241443 1.459524 0.457610 6 1 0 -3.300993 1.692257 0.316248 7 1 0 -2.001510 1.625859 1.512601 8 1 0 -1.637906 2.142851 -0.142567 9 6 0 -2.952306 -0.964110 0.728977 10 1 0 -3.978777 -0.696045 0.462700 11 1 0 -2.752913 -1.995092 0.423139 12 1 0 -2.866378 -0.916750 1.819399 13 8 0 -2.164890 -0.048805 -1.469196 14 1 0 -2.135379 -0.967792 -1.813730 15 1 0 -3.030931 0.330132 -1.732822 16 1 0 -0.408909 -1.462813 -0.074770 17 1 0 -0.344520 -0.514972 1.393080 18 1 0 0.480391 1.479069 0.117219 19 1 0 0.462471 0.540206 -1.375489 20 6 0 3.017439 1.048347 -0.510368 21 1 0 4.044356 0.759300 -0.256142 22 1 0 2.955966 1.145330 -1.600195 23 1 0 2.816036 2.026989 -0.061857 24 6 0 2.338402 -1.379282 -0.579102 25 1 0 3.380082 -1.650709 -0.368234 26 1 0 1.698623 -2.155864 -0.149112 27 1 0 2.207229 -1.382066 -1.666978 28 8 0 2.101687 -0.054398 1.453477 29 1 0 2.989326 -0.374837 1.681565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2339686 0.6130532 0.6105004 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.6893343916 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999973 0.007278 -0.000256 0.000272 Ang= 0.84 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= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1802 458. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 7.28D-15 for 1817 1186. Error on total polarization charges = 0.00768 SCF Done: E(RB3LYP) = -466.554036799 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000008894 0.000073016 0.000041366 2 6 0.000055733 -0.000086274 -0.000066136 3 6 -0.000149997 0.000059406 0.000017135 4 6 -0.000391769 -0.000434785 0.000231654 5 6 0.000092340 -0.000140864 -0.000055624 6 1 0.000060262 0.000083413 0.000048245 7 1 -0.000000677 0.000001789 0.000035636 8 1 -0.000023794 0.000018133 -0.000008620 9 6 -0.000002132 0.000009692 -0.000104056 10 1 0.000004026 0.000054874 -0.000033932 11 1 0.000074213 -0.000134415 -0.000075443 12 1 -0.000021090 0.000077057 0.000053558 13 8 0.000519744 0.000556142 -0.000366391 14 1 -0.000262800 -0.000011793 -0.000015776 15 1 -0.000180157 -0.000000108 0.000270209 16 1 0.000193318 0.000068897 0.000033145 17 1 0.000054836 -0.000087641 -0.000016271 18 1 0.000001276 -0.000002026 0.000084965 19 1 -0.000060276 -0.000003174 0.000105577 20 6 0.000147644 -0.000079133 0.000058754 21 1 -0.000046527 -0.000035870 -0.000047418 22 1 -0.000052348 -0.000020067 -0.000033104 23 1 0.000024071 -0.000013010 0.000010077 24 6 -0.000129324 0.000054777 0.000087715 25 1 0.000013484 0.000010329 -0.000002550 26 1 -0.000013025 -0.000023509 -0.000036031 27 1 0.000027146 -0.000060158 -0.000031779 28 8 0.000030012 -0.000020870 0.000208317 29 1 0.000026919 0.000086170 -0.000393221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556142 RMS 0.000143618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515503 RMS 0.000091102 Search for a local minimum. Step number 8 out of a maximum of 162 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 DE= -1.01D-05 DEPred=-2.52D-05 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.50D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00235 0.00237 0.00239 0.00257 Eigenvalues --- 0.00286 0.00292 0.00363 0.00464 0.02644 Eigenvalues --- 0.03070 0.03409 0.03617 0.04354 0.04691 Eigenvalues --- 0.04756 0.05156 0.05254 0.05388 0.05432 Eigenvalues --- 0.05547 0.05554 0.05800 0.05837 0.06034 Eigenvalues --- 0.06320 0.06612 0.06954 0.08432 0.09037 Eigenvalues --- 0.11803 0.12663 0.12939 0.15213 0.15705 Eigenvalues --- 0.15751 0.15971 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16138 0.16206 0.16416 0.16541 Eigenvalues --- 0.16868 0.18252 0.23293 0.25356 0.28228 Eigenvalues --- 0.28517 0.28519 0.28552 0.28574 0.29077 Eigenvalues --- 0.32964 0.33568 0.34675 0.34770 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34827 0.34847 Eigenvalues --- 0.34929 0.35218 0.36594 0.39917 0.40109 Eigenvalues --- 0.46207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.47721133D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52867 1.03343 -0.52954 -0.10544 0.07287 Iteration 1 RMS(Cart)= 0.01122173 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00005089 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91580 0.00015 -0.00012 0.00028 0.00017 2.91596 R2 2.90310 -0.00008 0.00016 -0.00030 -0.00014 2.90296 R3 2.90353 -0.00005 0.00012 -0.00019 -0.00007 2.90345 R4 2.72461 0.00015 0.00081 -0.00068 0.00013 2.72473 R5 2.90068 -0.00004 0.00012 -0.00014 -0.00002 2.90067 R6 2.06994 0.00002 -0.00015 0.00023 0.00008 2.07002 R7 2.07043 0.00007 0.00012 -0.00000 0.00012 2.07055 R8 2.87962 -0.00002 0.00069 -0.00032 0.00037 2.87999 R9 2.07154 0.00003 0.00023 -0.00018 0.00006 2.07159 R10 2.07161 -0.00003 -0.00016 0.00000 -0.00016 2.07145 R11 2.86432 -0.00010 0.00071 -0.00052 0.00020 2.86452 R12 2.86689 -0.00001 0.00044 0.00003 0.00047 2.86736 R13 3.07080 -0.00052 -0.00339 -0.00212 -0.00551 3.06529 R14 2.06732 0.00006 0.00009 0.00004 0.00013 2.06745 R15 2.06857 -0.00003 -0.00023 0.00012 -0.00011 2.06847 R16 2.06266 0.00003 0.00001 0.00009 0.00010 2.06276 R17 2.06699 -0.00004 0.00014 -0.00015 -0.00001 2.06698 R18 2.06683 0.00017 0.00013 0.00012 0.00025 2.06708 R19 2.06892 0.00004 -0.00022 0.00021 -0.00001 2.06891 R20 1.85551 -0.00011 -0.00024 0.00018 -0.00005 1.85545 R21 1.85455 0.00028 -0.00031 0.00069 0.00038 1.85493 R22 2.07245 0.00005 -0.00005 0.00014 0.00009 2.07254 R23 2.07087 0.00004 -0.00006 0.00010 0.00005 2.07092 R24 2.06963 -0.00002 0.00003 -0.00004 -0.00001 2.06962 R25 2.07288 0.00001 -0.00002 0.00002 -0.00000 2.07288 R26 2.06775 -0.00002 0.00007 -0.00010 -0.00002 2.06773 R27 2.07069 0.00001 -0.00005 0.00010 0.00005 2.07073 R28 1.83470 0.00039 0.00004 0.00038 0.00043 1.83512 A1 1.90872 -0.00003 -0.00037 0.00017 -0.00020 1.90852 A2 1.96755 0.00008 -0.00086 0.00139 0.00053 1.96808 A3 1.83325 0.00003 0.00101 -0.00083 0.00018 1.83343 A4 1.92521 -0.00007 0.00023 -0.00066 -0.00042 1.92479 A5 1.90963 0.00003 -0.00003 0.00013 0.00009 1.90973 A6 1.91694 -0.00003 0.00005 -0.00022 -0.00016 1.91677 A7 1.98583 0.00009 -0.00039 0.00077 0.00038 1.98620 A8 1.86805 -0.00001 -0.00071 0.00071 -0.00001 1.86804 A9 1.89470 0.00005 0.00011 0.00032 0.00044 1.89513 A10 1.91267 -0.00002 0.00066 -0.00101 -0.00035 1.91231 A11 1.92733 -0.00009 0.00005 -0.00004 0.00001 1.92734 A12 1.87098 -0.00002 0.00029 -0.00081 -0.00052 1.87047 A13 2.04037 0.00000 0.00042 -0.00084 -0.00041 2.03996 A14 1.93431 0.00005 -0.00067 0.00108 0.00041 1.93472 A15 1.90264 0.00008 0.00011 0.00038 0.00048 1.90313 A16 1.88962 -0.00005 0.00042 -0.00059 -0.00017 1.88945 A17 1.83891 -0.00002 -0.00061 0.00072 0.00011 1.83903 A18 1.84625 -0.00007 0.00034 -0.00079 -0.00045 1.84580 A19 2.02950 0.00017 0.00067 -0.00121 -0.00054 2.02896 A20 1.98006 -0.00020 0.00004 -0.00109 -0.00105 1.97901 A21 1.80102 0.00002 -0.00029 0.00118 0.00088 1.80190 A22 1.98572 0.00001 0.00039 -0.00077 -0.00037 1.98534 A23 1.78672 -0.00016 -0.00059 0.00083 0.00023 1.78695 A24 1.84763 0.00018 -0.00056 0.00203 0.00146 1.84909 A25 1.94469 0.00002 0.00039 -0.00041 -0.00002 1.94467 A26 1.88058 0.00003 -0.00074 0.00104 0.00030 1.88088 A27 1.95749 0.00001 0.00037 -0.00044 -0.00006 1.95743 A28 1.88021 -0.00006 0.00025 -0.00051 -0.00026 1.87995 A29 1.90848 0.00001 -0.00042 0.00027 -0.00015 1.90833 A30 1.88979 -0.00001 0.00014 0.00005 0.00019 1.88999 A31 1.95064 0.00000 0.00014 -0.00026 -0.00012 1.95053 A32 1.95414 0.00000 0.00004 -0.00004 0.00000 1.95414 A33 1.88271 -0.00004 -0.00027 0.00039 0.00012 1.88283 A34 1.91137 0.00002 -0.00049 0.00038 -0.00011 1.91126 A35 1.88128 -0.00003 0.00026 -0.00048 -0.00022 1.88106 A36 1.88071 0.00004 0.00035 -0.00001 0.00034 1.88104 A37 1.95588 0.00029 -0.00027 0.00243 0.00211 1.95798 A38 1.95125 0.00011 0.00043 0.00142 0.00179 1.95305 A39 1.86884 -0.00007 0.00026 0.00090 0.00107 1.86991 A40 1.92574 0.00005 -0.00011 0.00032 0.00021 1.92596 A41 1.94337 0.00006 -0.00027 0.00044 0.00017 1.94354 A42 1.92778 -0.00004 0.00018 -0.00025 -0.00007 1.92771 A43 1.88219 -0.00007 0.00013 -0.00043 -0.00029 1.88190 A44 1.88891 0.00000 0.00007 -0.00006 0.00001 1.88892 A45 1.89428 -0.00001 0.00000 -0.00005 -0.00005 1.89423 A46 1.92118 -0.00005 0.00011 -0.00046 -0.00035 1.92083 A47 1.94551 0.00002 -0.00017 0.00037 0.00020 1.94572 A48 1.94071 0.00012 -0.00021 0.00071 0.00050 1.94122 A49 1.87978 -0.00002 0.00025 -0.00055 -0.00030 1.87948 A50 1.87959 -0.00003 0.00006 -0.00013 -0.00007 1.87951 A51 1.89478 -0.00005 -0.00001 0.00000 -0.00001 1.89477 A52 1.87277 0.00017 0.00123 -0.00062 0.00061 1.87338 D1 -3.04619 -0.00008 -0.00604 0.00319 -0.00285 -3.04904 D2 -0.93073 -0.00006 -0.00596 0.00289 -0.00306 -0.93379 D3 1.08353 -0.00006 -0.00593 0.00247 -0.00345 1.08008 D4 1.08856 -0.00002 -0.00547 0.00294 -0.00253 1.08603 D5 -3.07917 -0.00000 -0.00539 0.00265 -0.00274 -3.08191 D6 -1.06491 -0.00000 -0.00536 0.00223 -0.00314 -1.06804 D7 -0.99828 -0.00005 -0.00571 0.00297 -0.00274 -1.00102 D8 1.11718 -0.00002 -0.00563 0.00268 -0.00295 1.11423 D9 3.13144 -0.00003 -0.00560 0.00226 -0.00334 3.12809 D10 3.08994 0.00001 -0.00143 0.00128 -0.00015 3.08979 D11 -1.10383 -0.00000 -0.00151 0.00125 -0.00026 -1.10409 D12 1.00217 -0.00000 -0.00156 0.00131 -0.00025 1.00192 D13 -1.01987 0.00003 -0.00261 0.00271 0.00010 -1.01977 D14 1.06954 0.00002 -0.00269 0.00268 -0.00001 1.06953 D15 -3.10764 0.00002 -0.00275 0.00274 -0.00001 -3.10765 D16 1.09073 -0.00002 -0.00242 0.00211 -0.00031 1.09043 D17 -3.10303 -0.00003 -0.00250 0.00208 -0.00042 -3.10346 D18 -0.99703 -0.00003 -0.00255 0.00214 -0.00042 -0.99745 D19 3.10672 -0.00001 0.00187 -0.00246 -0.00058 3.10614 D20 -1.09169 -0.00006 0.00215 -0.00321 -0.00106 -1.09276 D21 1.02526 -0.00002 0.00187 -0.00245 -0.00058 1.02468 D22 0.96750 0.00003 0.00278 -0.00318 -0.00039 0.96711 D23 3.05227 -0.00002 0.00306 -0.00393 -0.00087 3.05140 D24 -1.11396 0.00002 0.00278 -0.00317 -0.00039 -1.11435 D25 -1.13874 0.00005 0.00264 -0.00278 -0.00014 -1.13888 D26 0.94603 0.00000 0.00291 -0.00353 -0.00061 0.94542 D27 3.06299 0.00004 0.00264 -0.00277 -0.00013 3.06285 D28 3.10780 0.00006 -0.00076 0.00543 0.00467 3.11247 D29 -1.12811 0.00005 -0.00067 0.00525 0.00458 -1.12353 D30 0.98752 -0.00003 -0.00037 0.00438 0.00401 0.99153 D31 3.06643 -0.00001 -0.00214 -0.00241 -0.00455 3.06188 D32 -1.04053 -0.00004 -0.00181 -0.00296 -0.00477 -1.04530 D33 0.98462 -0.00005 -0.00171 -0.00308 -0.00479 0.97982 D34 0.97605 -0.00004 -0.00144 -0.00310 -0.00454 0.97151 D35 -3.13092 -0.00007 -0.00110 -0.00366 -0.00476 -3.13567 D36 -1.10577 -0.00008 -0.00101 -0.00377 -0.00478 -1.11055 D37 -1.08116 0.00004 -0.00224 -0.00146 -0.00370 -1.08486 D38 1.09506 0.00002 -0.00190 -0.00202 -0.00391 1.09114 D39 3.12021 0.00001 -0.00180 -0.00214 -0.00394 3.11627 D40 -0.81596 -0.00007 -0.00741 -0.00516 -0.01257 -0.82853 D41 3.11504 -0.00004 -0.00883 -0.00140 -0.01023 3.10481 D42 1.12436 -0.00018 -0.00800 -0.00398 -0.01198 1.11237 D43 -3.01457 -0.00009 -0.00719 -0.00547 -0.01265 -3.02722 D44 0.91643 -0.00007 -0.00861 -0.00170 -0.01031 0.90612 D45 -1.07425 -0.00020 -0.00778 -0.00428 -0.01207 -1.08632 D46 1.29967 0.00002 -0.00748 -0.00465 -0.01212 1.28754 D47 -1.05252 0.00005 -0.00889 -0.00089 -0.00978 -1.06229 D48 -3.04320 -0.00009 -0.00807 -0.00347 -0.01154 -3.05473 D49 -3.13409 0.00007 -0.00078 0.00050 -0.00028 -3.13437 D50 -1.07509 0.00003 -0.00071 0.00029 -0.00042 -1.07552 D51 1.00307 0.00004 -0.00079 0.00076 -0.00003 1.00305 D52 -0.78441 -0.00005 0.00049 -0.00342 -0.00293 -0.78734 D53 1.27459 -0.00008 0.00056 -0.00363 -0.00307 1.27152 D54 -2.93043 -0.00008 0.00048 -0.00316 -0.00268 -2.93310 D55 1.20050 0.00008 -0.00035 -0.00089 -0.00125 1.19926 D56 -3.02369 0.00004 -0.00028 -0.00111 -0.00139 -3.02507 D57 -0.94552 0.00005 -0.00036 -0.00063 -0.00099 -0.94651 D58 -2.99231 -0.00001 -0.00358 0.00150 -0.00208 -2.99439 D59 -0.84056 0.00002 -0.00409 0.00178 -0.00231 -0.84287 D60 1.22583 0.00005 -0.00381 0.00199 -0.00182 1.22401 D61 0.91849 -0.00007 -0.00510 0.00537 0.00027 0.91877 D62 3.07025 -0.00004 -0.00561 0.00565 0.00004 3.07028 D63 -1.14655 -0.00001 -0.00533 0.00586 0.00053 -1.14602 D64 -1.02974 0.00002 -0.00424 0.00357 -0.00068 -1.03042 D65 1.12201 0.00005 -0.00475 0.00384 -0.00091 1.12110 D66 -3.09479 0.00008 -0.00448 0.00406 -0.00042 -3.09521 D67 1.17251 -0.00019 -0.00708 -0.00076 -0.00786 1.16465 D68 -3.01239 -0.00000 -0.00684 0.00308 -0.00374 -3.01613 D69 -2.99653 -0.00006 -0.00669 -0.00129 -0.00800 -3.00453 D70 -0.89825 0.00013 -0.00646 0.00255 -0.00388 -0.90213 D71 -0.91208 -0.00005 -0.00675 -0.00094 -0.00772 -0.91980 D72 1.18620 0.00014 -0.00651 0.00290 -0.00359 1.18260 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.043775 0.001800 NO RMS Displacement 0.011222 0.001200 NO Predicted change in Energy=-1.109918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002707 -0.053888 -0.063554 2 6 0 0.017098 -0.023966 1.479150 3 6 0 1.427234 -0.013319 2.085390 4 6 0 1.525094 0.124250 3.600033 5 6 0 0.683856 1.216731 4.229773 6 1 0 0.819329 1.249968 5.314894 7 1 0 1.021540 2.174964 3.822491 8 1 0 -0.377389 1.102338 4.001310 9 6 0 2.950243 0.074801 4.118520 10 1 0 2.982862 0.026603 5.210770 11 1 0 3.509301 -0.766565 3.698919 12 1 0 3.452527 0.997213 3.809492 13 8 0 0.806365 -1.224800 4.142842 14 1 0 1.316084 -2.033019 3.916955 15 1 0 0.697639 -1.214617 5.118334 16 1 0 1.987995 -0.905987 1.784670 17 1 0 1.984505 0.838982 1.679663 18 1 0 -0.521663 0.878544 1.787579 19 1 0 -0.552303 -0.883325 1.850383 20 6 0 -1.445072 0.071577 -0.561594 21 1 0 -1.469821 0.105165 -1.657541 22 1 0 -2.053606 -0.780540 -0.238266 23 1 0 -1.902606 0.990664 -0.180284 24 6 0 0.656368 -1.319359 -0.639718 25 1 0 0.589835 -1.311946 -1.734593 26 1 0 1.715376 -1.380978 -0.371446 27 1 0 0.152596 -2.224212 -0.281671 28 8 0 0.751240 1.110356 -0.467554 29 1 0 0.785915 1.109681 -1.438040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543061 0.000000 3 C 2.578543 1.534967 0.000000 4 C 3.971305 2.606562 1.524023 0.000000 5 C 4.528917 3.090279 2.581475 1.515840 0.000000 6 H 5.594159 4.120609 3.520673 2.169354 1.094050 7 H 4.594251 3.366815 2.823241 2.123319 1.094586 8 H 4.243165 2.790245 2.858689 2.176493 1.091568 9 C 5.118033 3.947071 2.541837 1.517341 2.540255 10 H 6.058572 4.766896 3.491357 2.174648 2.768427 11 H 5.192332 4.204082 2.739682 2.177247 3.492622 12 H 5.292122 4.274983 2.845262 2.126250 2.808980 13 O 4.439670 3.026582 2.467037 1.622081 2.446148 14 H 4.635339 3.415633 2.728768 2.190418 3.325424 15 H 5.355575 3.889016 3.342779 2.186889 2.588664 16 H 2.843127 2.180766 1.096240 2.138039 3.490737 17 H 2.786313 2.157678 1.096167 2.099934 2.887463 18 H 2.138010 1.095406 2.163864 2.836047 2.744441 19 H 2.158508 1.095686 2.175019 2.896906 3.405852 20 C 1.536180 2.512311 3.906901 5.113101 5.366648 21 H 2.175875 3.473678 4.734607 6.050783 6.366661 22 H 2.187915 2.794590 4.254909 5.325249 5.607688 23 H 2.175990 2.732848 4.150794 5.175964 5.117567 24 C 1.536442 2.564431 3.118683 4.562256 5.490396 25 H 2.172510 3.509283 4.120672 5.603178 6.478944 26 H 2.188424 2.854879 2.826581 4.251419 5.383618 27 H 2.186401 2.821336 3.480766 4.739900 5.698724 28 O 1.441867 2.369664 2.870041 4.256350 4.699014 29 H 1.963803 3.222769 3.753263 5.186487 5.669743 6 7 8 9 10 6 H 0.000000 7 H 1.767420 0.000000 8 H 1.783096 1.771865 0.000000 9 C 2.711665 2.866743 3.484638 0.000000 10 H 2.487637 3.223284 3.729783 1.093800 0.000000 11 H 3.730112 3.854455 4.323262 1.093850 1.786603 12 H 3.043658 2.701290 3.836157 1.094821 1.768121 13 O 2.738312 3.421596 2.614742 2.507143 2.728299 14 H 3.602639 4.219337 3.564467 2.674697 2.948584 15 H 2.475404 3.643265 2.787778 2.781447 2.602194 16 H 4.298419 3.818247 3.813385 2.708269 3.687499 17 H 3.839460 2.702566 3.322339 2.732150 3.758376 18 H 3.791855 2.864096 2.229687 4.258335 4.972498 19 H 4.293618 3.964761 2.932565 4.281388 4.961609 20 C 6.406967 5.452395 4.798177 6.420457 7.275219 21 H 7.427357 6.365666 5.848962 7.273292 8.185735 22 H 6.573759 5.889081 4.932437 6.689670 7.463878 23 H 6.137846 5.096607 4.452470 6.547416 7.338983 24 C 6.487326 5.679344 5.335954 5.463182 6.438353 25 H 7.504088 6.574655 6.298005 6.461697 7.467018 26 H 6.329237 5.542133 5.446789 4.878932 5.894823 27 H 6.620877 6.078813 5.448922 5.698594 6.575978 28 O 5.784534 4.428424 4.609188 5.190381 6.196613 29 H 6.754474 5.372480 5.562361 6.052326 7.085641 11 12 13 14 15 11 H 0.000000 12 H 1.768153 0.000000 13 O 2.777212 3.471403 0.000000 14 H 2.541976 3.709211 0.981864 0.000000 15 H 3.181341 3.767581 0.981585 1.579737 0.000000 16 H 2.449114 3.141167 2.656853 2.503659 3.587978 17 H 2.996695 2.591582 3.422639 3.701439 4.206869 18 H 4.754815 4.460538 3.425635 4.048303 4.118488 19 H 4.464006 4.838719 2.686625 3.013866 3.514486 20 C 6.587888 6.629455 5.374131 5.666631 6.205408 21 H 7.365001 7.410379 6.371364 6.588483 7.235482 22 H 6.815244 7.061321 5.250801 5.494486 6.037461 23 H 6.886567 6.678009 5.562034 6.024118 6.300785 24 C 5.221932 5.742863 4.785845 4.659163 5.759152 25 H 6.192235 6.653128 5.882068 5.743465 6.854466 26 H 4.490383 5.114072 4.607547 4.356027 5.585799 27 H 5.407153 6.164799 4.582855 4.361046 5.520545 28 O 5.337530 5.059928 5.168340 5.424368 6.050662 29 H 6.109458 5.887280 6.049501 6.231663 6.956738 16 17 18 19 20 16 H 0.000000 17 H 1.748129 0.000000 18 H 3.079439 2.508802 0.000000 19 H 2.541250 3.070974 1.763254 0.000000 20 C 4.271597 4.168230 2.649999 2.743448 0.000000 21 H 4.982744 4.858785 3.655950 3.758255 1.096741 22 H 4.521343 4.754749 3.033720 2.574282 1.095882 23 H 4.753431 4.311849 2.406670 3.075510 1.095197 24 C 2.796741 3.435390 3.479986 2.802073 2.521281 25 H 3.808526 4.269513 4.294108 3.786852 2.725969 26 H 2.224584 3.034419 3.843327 3.213495 3.483461 27 H 3.062054 4.072576 3.789923 2.615438 2.810969 28 O 3.266146 2.491009 2.599931 3.323676 2.431397 29 H 3.986700 3.351115 3.488238 4.071441 2.612111 21 22 23 24 25 21 H 0.000000 22 H 1.771897 0.000000 23 H 1.775866 1.778575 0.000000 24 C 2.754254 2.792033 3.477878 0.000000 25 H 2.501264 3.083693 3.732311 1.096921 0.000000 26 H 3.742745 3.818833 4.330245 1.094195 1.769118 27 H 3.154561 2.636930 3.817010 1.095785 1.770421 28 O 2.712857 3.390461 2.672031 2.437653 2.738427 29 H 2.479028 3.615975 2.970566 2.560144 2.447584 26 27 28 29 26 H 0.000000 27 H 1.778028 0.000000 28 O 2.673113 3.392974 0.000000 29 H 2.864420 3.585126 0.971106 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022317 0.002049 0.015051 2 6 0 0.582360 0.465000 -0.290302 3 6 0 -0.500460 -0.445045 0.305887 4 6 0 -1.947059 0.004489 0.138803 5 6 0 -2.243148 1.451472 0.479891 6 1 0 -3.302365 1.686471 0.339248 7 1 0 -2.006672 1.600287 1.538216 8 1 0 -1.638003 2.144848 -0.107092 9 6 0 -2.952712 -0.976612 0.711889 10 1 0 -3.979181 -0.704787 0.449456 11 1 0 -2.752774 -2.002588 0.389547 12 1 0 -2.867494 -0.946447 1.802972 13 8 0 -2.161988 -0.025019 -1.468705 14 1 0 -2.124583 -0.936804 -1.831066 15 1 0 -3.028976 0.354422 -1.729213 16 1 0 -0.410707 -1.465571 -0.084258 17 1 0 -0.344286 -0.525211 1.387906 18 1 0 0.477159 1.476180 0.117573 19 1 0 0.462849 0.540443 -1.376835 20 6 0 3.015877 1.049001 -0.510856 21 1 0 4.043158 0.761854 -0.255744 22 1 0 2.955167 1.144666 -1.600866 23 1 0 2.812718 2.027882 -0.063671 24 6 0 2.340866 -1.379330 -0.577378 25 1 0 3.383019 -1.648222 -0.365600 26 1 0 1.702815 -2.156882 -0.146605 27 1 0 2.210302 -1.384052 -1.665346 28 8 0 2.100677 -0.053039 1.453733 29 1 0 2.990093 -0.368175 1.683243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2347461 0.6132095 0.6105852 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7493360672 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003830 0.000193 -0.000187 Ang= -0.44 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= 10068672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1746 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1820 1186. Error on total polarization charges = 0.00771 SCF Done: E(RB3LYP) = -466.554049139 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000018890 0.000050374 -0.000009728 2 6 0.000041182 -0.000002296 -0.000086836 3 6 -0.000114632 -0.000038316 0.000004829 4 6 -0.000139647 -0.000218752 0.000113030 5 6 0.000021154 -0.000054513 -0.000011815 6 1 0.000018779 0.000043699 0.000010467 7 1 -0.000030020 0.000030945 0.000025495 8 1 0.000015631 0.000027140 0.000016008 9 6 -0.000021695 -0.000048292 -0.000020747 10 1 0.000025794 0.000047494 -0.000032969 11 1 -0.000011906 0.000002952 0.000013535 12 1 0.000013480 0.000048791 0.000019029 13 8 0.000283579 0.000285091 -0.000172436 14 1 -0.000034112 -0.000092735 -0.000055833 15 1 -0.000080247 -0.000005799 0.000138946 16 1 0.000011932 0.000033625 0.000021321 17 1 0.000038717 -0.000021509 -0.000022704 18 1 -0.000014097 -0.000012253 0.000015228 19 1 -0.000008124 0.000010789 0.000024370 20 6 0.000066840 -0.000038010 0.000040843 21 1 -0.000022369 -0.000020652 -0.000021475 22 1 -0.000026744 -0.000010881 -0.000018169 23 1 0.000006608 -0.000006630 0.000003997 24 6 -0.000067311 0.000017087 0.000062635 25 1 0.000004599 -0.000000408 -0.000005302 26 1 -0.000003933 -0.000008328 0.000009396 27 1 0.000017597 -0.000030322 -0.000013885 28 8 0.000025951 0.000003014 0.000122566 29 1 0.000001885 0.000008694 -0.000169796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285091 RMS 0.000070144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247277 RMS 0.000040760 Search for a local minimum. Step number 9 out of a maximum of 162 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= -1.23D-05 DEPred=-1.11D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 1.4270D+00 1.2849D-01 Trust test= 1.11D+00 RLast= 4.28D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00236 0.00238 0.00240 0.00258 Eigenvalues --- 0.00295 0.00331 0.00358 0.00774 0.02609 Eigenvalues --- 0.03084 0.03322 0.03604 0.04354 0.04701 Eigenvalues --- 0.04760 0.05179 0.05257 0.05381 0.05431 Eigenvalues --- 0.05546 0.05551 0.05785 0.05838 0.06029 Eigenvalues --- 0.06361 0.06604 0.06975 0.08404 0.09075 Eigenvalues --- 0.12283 0.12803 0.13406 0.15045 0.15599 Eigenvalues --- 0.15825 0.15899 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16062 0.16111 0.16335 0.16508 0.16586 Eigenvalues --- 0.16925 0.18519 0.23676 0.25386 0.28223 Eigenvalues --- 0.28516 0.28524 0.28559 0.28620 0.29208 Eigenvalues --- 0.32910 0.33595 0.34675 0.34759 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34827 0.34863 Eigenvalues --- 0.35082 0.35257 0.36655 0.40048 0.40312 Eigenvalues --- 0.45907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.18756632D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61539 0.21859 0.23717 -0.12591 0.02375 RFO-DIIS coefs: 0.03102 Iteration 1 RMS(Cart)= 0.00189574 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91596 0.00001 -0.00002 0.00008 0.00006 2.91602 R2 2.90296 -0.00004 0.00001 -0.00013 -0.00011 2.90285 R3 2.90345 -0.00003 -0.00004 -0.00004 -0.00008 2.90337 R4 2.72473 0.00005 -0.00001 0.00007 0.00006 2.72479 R5 2.90067 -0.00000 -0.00005 0.00004 -0.00001 2.90066 R6 2.07002 0.00000 -0.00004 0.00007 0.00004 2.07006 R7 2.07055 0.00000 0.00005 -0.00001 0.00004 2.07059 R8 2.87999 0.00006 0.00054 -0.00018 0.00036 2.88035 R9 2.07159 -0.00003 0.00011 -0.00013 -0.00002 2.07157 R10 2.07145 0.00001 -0.00005 0.00002 -0.00003 2.07142 R11 2.86452 0.00003 0.00036 -0.00008 0.00028 2.86480 R12 2.86736 -0.00001 0.00021 0.00005 0.00026 2.86762 R13 3.06529 -0.00025 -0.00351 0.00004 -0.00348 3.06181 R14 2.06745 0.00002 0.00003 0.00005 0.00008 2.06754 R15 2.06847 0.00000 -0.00005 -0.00000 -0.00005 2.06842 R16 2.06276 -0.00002 -0.00005 0.00004 -0.00001 2.06275 R17 2.06698 -0.00003 0.00008 -0.00013 -0.00005 2.06693 R18 2.06708 -0.00001 -0.00000 0.00006 0.00006 2.06714 R19 2.06891 0.00004 -0.00006 0.00012 0.00006 2.06897 R20 1.85545 0.00007 -0.00001 0.00004 0.00004 1.85549 R21 1.85493 0.00015 -0.00015 0.00042 0.00027 1.85519 R22 2.07254 0.00002 0.00001 0.00006 0.00007 2.07261 R23 2.07092 0.00001 0.00000 0.00004 0.00004 2.07096 R24 2.06962 -0.00000 0.00002 -0.00002 -0.00000 2.06962 R25 2.07288 0.00001 0.00003 -0.00001 0.00002 2.07290 R26 2.06773 -0.00000 0.00005 -0.00006 -0.00000 2.06773 R27 2.07073 0.00001 0.00000 0.00002 0.00002 2.07076 R28 1.83512 0.00017 -0.00006 0.00033 0.00026 1.83539 A1 1.90852 0.00002 -0.00001 0.00001 0.00000 1.90852 A2 1.96808 -0.00003 -0.00034 0.00021 -0.00013 1.96795 A3 1.83343 0.00001 0.00020 -0.00003 0.00017 1.83360 A4 1.92479 -0.00001 0.00015 -0.00036 -0.00021 1.92458 A5 1.90973 0.00000 -0.00002 0.00024 0.00022 1.90994 A6 1.91677 0.00000 0.00003 -0.00004 -0.00002 1.91676 A7 1.98620 -0.00004 -0.00015 0.00019 0.00005 1.98625 A8 1.86804 0.00003 -0.00011 0.00035 0.00024 1.86829 A9 1.89513 0.00002 -0.00017 0.00010 -0.00007 1.89506 A10 1.91231 0.00001 0.00036 -0.00030 0.00006 1.91237 A11 1.92734 0.00001 0.00018 -0.00017 0.00001 1.92735 A12 1.87047 -0.00002 -0.00013 -0.00018 -0.00031 1.87016 A13 2.03996 0.00017 0.00038 0.00015 0.00053 2.04049 A14 1.93472 -0.00002 -0.00028 0.00032 0.00004 1.93475 A15 1.90313 -0.00005 -0.00008 0.00020 0.00012 1.90325 A16 1.88945 -0.00009 0.00000 -0.00044 -0.00044 1.88902 A17 1.83903 -0.00003 0.00007 0.00002 0.00009 1.83912 A18 1.84580 0.00001 -0.00013 -0.00031 -0.00044 1.84536 A19 2.02896 0.00007 -0.00006 0.00004 -0.00001 2.02896 A20 1.97901 -0.00003 -0.00020 -0.00043 -0.00061 1.97840 A21 1.80190 -0.00003 0.00034 -0.00012 0.00022 1.80212 A22 1.98534 -0.00004 -0.00024 -0.00012 -0.00034 1.98500 A23 1.78695 0.00001 0.00022 0.00014 0.00036 1.78731 A24 1.84909 0.00003 0.00004 0.00065 0.00068 1.84978 A25 1.94467 0.00001 -0.00004 0.00004 0.00001 1.94468 A26 1.88088 0.00006 0.00014 0.00028 0.00042 1.88130 A27 1.95743 0.00003 0.00008 0.00002 0.00010 1.95752 A28 1.87995 -0.00005 -0.00009 -0.00025 -0.00034 1.87961 A29 1.90833 -0.00001 -0.00028 0.00014 -0.00014 1.90819 A30 1.88999 -0.00004 0.00019 -0.00025 -0.00006 1.88993 A31 1.95053 0.00003 -0.00003 0.00002 -0.00000 1.95052 A32 1.95414 -0.00000 -0.00009 0.00014 0.00004 1.95419 A33 1.88283 0.00000 0.00023 -0.00006 0.00017 1.88300 A34 1.91126 -0.00000 -0.00026 0.00014 -0.00012 1.91114 A35 1.88106 -0.00004 0.00015 -0.00049 -0.00034 1.88071 A36 1.88104 0.00001 0.00003 0.00023 0.00026 1.88130 A37 1.95798 0.00009 0.00053 0.00100 0.00154 1.95953 A38 1.95305 0.00007 0.00089 0.00059 0.00150 1.95455 A39 1.86991 -0.00002 0.00022 0.00073 0.00098 1.87089 A40 1.92596 0.00002 -0.00001 0.00012 0.00012 1.92607 A41 1.94354 0.00004 0.00000 0.00021 0.00021 1.94376 A42 1.92771 -0.00002 0.00011 -0.00017 -0.00007 1.92764 A43 1.88190 -0.00003 -0.00004 -0.00021 -0.00025 1.88165 A44 1.88892 0.00000 -0.00004 0.00004 0.00000 1.88892 A45 1.89423 -0.00001 -0.00003 -0.00000 -0.00003 1.89420 A46 1.92083 -0.00001 0.00013 -0.00025 -0.00012 1.92071 A47 1.94572 -0.00001 -0.00010 0.00009 -0.00001 1.94571 A48 1.94122 0.00006 0.00001 0.00039 0.00040 1.94162 A49 1.87948 0.00000 0.00007 -0.00021 -0.00013 1.87935 A50 1.87951 -0.00002 -0.00006 0.00000 -0.00006 1.87946 A51 1.89477 -0.00002 -0.00005 -0.00005 -0.00010 1.89467 A52 1.87338 0.00002 0.00032 -0.00020 0.00011 1.87350 D1 -3.04904 -0.00002 -0.00097 -0.00033 -0.00130 -3.05034 D2 -0.93379 -0.00001 -0.00069 -0.00034 -0.00103 -0.93482 D3 1.08008 -0.00001 -0.00098 -0.00032 -0.00130 1.07878 D4 1.08603 -0.00000 -0.00092 -0.00002 -0.00094 1.08508 D5 -3.08191 0.00001 -0.00064 -0.00003 -0.00067 -3.08258 D6 -1.06804 0.00001 -0.00093 -0.00001 -0.00094 -1.06898 D7 -1.00102 0.00000 -0.00090 -0.00006 -0.00096 -1.00198 D8 1.11423 0.00001 -0.00061 -0.00008 -0.00069 1.11354 D9 3.12809 0.00001 -0.00090 -0.00005 -0.00095 3.12714 D10 3.08979 0.00002 0.00005 -0.00005 -0.00000 3.08979 D11 -1.10409 0.00002 -0.00000 -0.00009 -0.00010 -1.10418 D12 1.00192 0.00002 0.00004 -0.00007 -0.00004 1.00188 D13 -1.01977 -0.00001 -0.00029 -0.00002 -0.00031 -1.02008 D14 1.06953 -0.00001 -0.00034 -0.00006 -0.00040 1.06913 D15 -3.10765 -0.00001 -0.00030 -0.00004 -0.00034 -3.10799 D16 1.09043 -0.00001 -0.00017 -0.00015 -0.00032 1.09010 D17 -3.10346 -0.00001 -0.00022 -0.00019 -0.00042 -3.10387 D18 -0.99745 -0.00001 -0.00018 -0.00017 -0.00036 -0.99781 D19 3.10614 0.00001 0.00085 0.00041 0.00126 3.10739 D20 -1.09276 -0.00000 0.00096 0.00005 0.00101 -1.09175 D21 1.02468 0.00000 0.00083 0.00032 0.00115 1.02583 D22 0.96711 0.00001 0.00099 0.00051 0.00150 0.96861 D23 3.05140 -0.00000 0.00110 0.00015 0.00125 3.05265 D24 -1.11435 0.00000 0.00097 0.00042 0.00139 -1.11296 D25 -1.13888 0.00001 0.00090 0.00047 0.00137 -1.13750 D26 0.94542 0.00000 0.00101 0.00011 0.00112 0.94654 D27 3.06285 0.00000 0.00089 0.00038 0.00127 3.06412 D28 3.11247 -0.00001 -0.00073 0.00233 0.00160 3.11406 D29 -1.12353 0.00002 -0.00064 0.00244 0.00180 -1.12173 D30 0.99153 0.00001 -0.00045 0.00212 0.00166 0.99320 D31 3.06188 0.00003 0.00203 -0.00061 0.00142 3.06330 D32 -1.04530 0.00003 0.00209 -0.00081 0.00128 -1.04402 D33 0.97982 -0.00001 0.00173 -0.00089 0.00084 0.98067 D34 0.97151 0.00001 0.00201 -0.00097 0.00104 0.97255 D35 -3.13567 0.00001 0.00208 -0.00118 0.00090 -3.13477 D36 -1.11055 -0.00003 0.00171 -0.00125 0.00046 -1.11009 D37 -1.08486 0.00002 0.00183 -0.00047 0.00137 -1.08349 D38 1.09114 0.00002 0.00190 -0.00067 0.00123 1.09238 D39 3.11627 -0.00001 0.00154 -0.00075 0.00079 3.11706 D40 -0.82853 -0.00000 -0.00152 0.00046 -0.00106 -0.82959 D41 3.10481 0.00002 -0.00092 0.00108 0.00016 3.10498 D42 1.11237 0.00002 -0.00107 0.00057 -0.00049 1.11188 D43 -3.02722 -0.00003 -0.00144 0.00029 -0.00114 -3.02837 D44 0.90612 -0.00000 -0.00084 0.00091 0.00008 0.90620 D45 -1.08632 -0.00001 -0.00098 0.00040 -0.00058 -1.08690 D46 1.28754 0.00002 -0.00132 0.00083 -0.00050 1.28705 D47 -1.06229 0.00004 -0.00073 0.00145 0.00073 -1.06157 D48 -3.05473 0.00004 -0.00087 0.00094 0.00007 -3.05467 D49 -3.13437 0.00002 -0.00023 0.00134 0.00111 -3.13326 D50 -1.07552 0.00000 -0.00026 0.00123 0.00096 -1.07455 D51 1.00305 0.00001 0.00011 0.00111 0.00122 1.00427 D52 -0.78734 -0.00000 -0.00081 0.00058 -0.00023 -0.78757 D53 1.27152 -0.00001 -0.00085 0.00047 -0.00038 1.27114 D54 -2.93310 -0.00001 -0.00047 0.00035 -0.00012 -2.93323 D55 1.19926 0.00002 -0.00075 0.00138 0.00063 1.19989 D56 -3.02507 0.00001 -0.00078 0.00127 0.00048 -3.02459 D57 -0.94651 0.00002 -0.00041 0.00115 0.00074 -0.94577 D58 -2.99439 0.00001 -0.00254 -0.00087 -0.00341 -2.99780 D59 -0.84287 0.00002 -0.00297 -0.00057 -0.00354 -0.84641 D60 1.22401 0.00003 -0.00284 -0.00025 -0.00309 1.22092 D61 0.91877 -0.00003 -0.00204 -0.00034 -0.00238 0.91639 D62 3.07028 -0.00001 -0.00247 -0.00004 -0.00251 3.06777 D63 -1.14602 0.00000 -0.00235 0.00028 -0.00206 -1.14808 D64 -1.03042 -0.00003 -0.00221 -0.00084 -0.00305 -1.03347 D65 1.12110 -0.00002 -0.00264 -0.00054 -0.00318 1.11792 D66 -3.09521 -0.00000 -0.00251 -0.00022 -0.00273 -3.09794 D67 1.16465 -0.00008 -0.00601 -0.00097 -0.00698 1.15767 D68 -3.01613 0.00000 -0.00465 0.00110 -0.00355 -3.01968 D69 -3.00453 -0.00001 -0.00584 -0.00092 -0.00675 -3.01128 D70 -0.90213 0.00007 -0.00447 0.00115 -0.00332 -0.90546 D71 -0.91980 -0.00005 -0.00598 -0.00072 -0.00669 -0.92649 D72 1.18260 0.00004 -0.00461 0.00136 -0.00326 1.17934 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010809 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-1.471528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002721 -0.053680 -0.063679 2 6 0 0.016616 -0.022854 1.479044 3 6 0 1.426526 -0.012537 2.085809 4 6 0 1.524642 0.123945 3.600728 5 6 0 0.684485 1.216984 4.231303 6 1 0 0.820918 1.250109 5.316351 7 1 0 1.022141 2.175249 3.824148 8 1 0 -0.377049 1.103225 4.003901 9 6 0 2.950331 0.074269 4.118106 10 1 0 2.983872 0.028685 5.210412 11 1 0 3.508158 -0.768777 3.700159 12 1 0 3.453363 0.995527 3.806748 13 8 0 0.806222 -1.223513 4.142402 14 1 0 1.311262 -2.033198 3.911235 15 1 0 0.699955 -1.216506 5.118336 16 1 0 1.987440 -0.904998 1.784796 17 1 0 1.984179 0.839701 1.680526 18 1 0 -0.522017 0.879909 1.787027 19 1 0 -0.553349 -0.881757 1.850530 20 6 0 -1.444948 0.070315 -0.562219 21 1 0 -1.469514 0.103260 -1.658227 22 1 0 -2.053062 -0.782083 -0.238768 23 1 0 -1.903295 0.989248 -0.181519 24 6 0 0.657158 -1.319218 -0.638699 25 1 0 0.592104 -1.311866 -1.733674 26 1 0 1.715845 -1.380671 -0.369132 27 1 0 0.153211 -2.224269 -0.281357 28 8 0 0.750814 1.110647 -0.468363 29 1 0 0.784516 1.110169 -1.439024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543094 0.000000 3 C 2.578607 1.534964 0.000000 4 C 3.971860 2.607151 1.524216 0.000000 5 C 4.530591 3.091630 2.581761 1.515988 0.000000 6 H 5.595895 4.122167 3.521000 2.169524 1.094094 7 H 4.595926 3.367825 2.823430 2.123740 1.094559 8 H 4.245923 2.792477 2.859525 2.176687 1.091562 9 C 5.117821 3.947247 2.541603 1.517477 2.540210 10 H 6.058884 4.767638 3.491442 2.174744 2.767289 11 H 5.192873 4.204832 2.740660 2.177424 3.492633 12 H 5.290366 4.273937 2.843571 2.126515 2.809978 13 O 4.439059 3.026307 2.465931 1.620241 2.445148 14 H 4.629332 3.410740 2.725534 2.189798 3.325504 15 H 5.356452 3.890527 3.342703 2.186332 2.590162 16 H 2.842659 2.180782 1.096230 2.137876 3.490830 17 H 2.786854 2.157753 1.096149 2.100157 2.887561 18 H 2.138236 1.095427 2.163920 2.837218 2.746589 19 H 2.158500 1.095708 2.175041 2.897011 3.406614 20 C 1.536120 2.512291 3.906953 5.113851 5.369096 21 H 2.175934 3.473753 4.734793 6.051612 6.369196 22 H 2.188029 2.794795 4.254808 5.325653 5.609988 23 H 2.175886 2.732742 4.151151 5.177344 5.120690 24 C 1.536399 2.564311 3.118058 4.561577 5.490900 25 H 2.172392 3.509173 4.119826 5.602413 6.479550 26 H 2.188379 2.854261 2.825285 4.249732 5.382891 27 H 2.186662 2.822038 3.480886 4.739781 5.699875 28 O 1.441898 2.369866 2.870876 4.257922 4.701337 29 H 1.964007 3.223125 3.754610 5.188403 5.672215 6 7 8 9 10 6 H 0.000000 7 H 1.767214 0.000000 8 H 1.783038 1.771801 0.000000 9 C 2.711603 2.866783 3.484716 0.000000 10 H 2.486257 3.221468 3.729088 1.093771 0.000000 11 H 3.729509 3.855249 4.323364 1.093882 1.786529 12 H 3.045239 2.702386 3.836994 1.094852 1.767902 13 O 2.738098 3.420452 2.614005 2.506399 2.729617 14 H 3.604844 4.219266 3.563163 2.677828 2.955816 15 H 2.477506 3.644548 2.789812 2.780423 2.602932 16 H 4.298505 3.818204 3.814210 2.707482 3.687748 17 H 3.839380 2.702651 3.323088 2.731507 3.757290 18 H 3.794292 2.865691 2.232805 4.259129 4.973470 19 H 4.294808 3.965176 2.933980 4.281548 4.962826 20 C 6.409653 5.455043 4.801746 6.420587 7.275950 21 H 7.430079 6.368510 5.852615 7.273368 8.186355 22 H 6.576391 5.891517 4.935955 6.689516 7.464691 23 H 6.141332 5.100013 4.456474 6.548407 7.340300 24 C 6.487749 5.679922 5.337748 5.461468 6.437588 25 H 7.504594 6.575279 6.300134 6.459561 7.465786 26 H 6.328241 5.541606 5.447327 4.876076 5.892834 27 H 6.622045 6.079965 5.451315 5.697581 6.576319 28 O 5.786820 4.430874 4.612297 5.191113 6.197232 29 H 6.756923 5.375113 5.565494 6.053556 7.086732 11 12 13 14 15 11 H 0.000000 12 H 1.768370 0.000000 13 O 2.775396 3.470470 0.000000 14 H 2.543554 3.711158 0.981883 0.000000 15 H 3.177686 3.767573 0.981727 1.580435 0.000000 16 H 2.449440 3.138346 2.656132 2.500359 3.587080 17 H 2.998105 2.589132 3.421297 3.698977 4.206632 18 H 4.756106 4.460525 3.425842 4.044671 4.121382 19 H 4.464272 4.837843 2.686616 3.008171 3.515876 20 C 6.588262 6.628525 5.373567 5.659793 6.206869 21 H 7.365458 7.409238 6.370761 6.581495 7.236724 22 H 6.814873 7.060228 5.250240 5.486938 6.038741 23 H 6.887808 6.678330 5.561842 6.018238 6.303231 24 C 5.220811 5.739234 4.784381 4.651829 5.758110 25 H 6.190708 6.648846 5.880640 5.736071 6.853522 26 H 4.488422 5.109136 4.605004 4.348681 5.583125 27 H 5.406163 6.162037 4.582312 4.353782 5.520072 28 O 5.339640 5.059012 5.168224 5.420217 6.052226 29 H 6.112272 5.886766 6.049700 6.227640 6.958415 16 17 18 19 20 16 H 0.000000 17 H 1.747815 0.000000 18 H 3.079492 2.508779 0.000000 19 H 2.541745 3.071053 1.763088 0.000000 20 C 4.270949 4.169025 2.650699 2.742763 0.000000 21 H 4.982120 4.859795 3.656598 3.757791 1.096778 22 H 4.520573 4.755332 3.034825 2.573761 1.095904 23 H 4.753144 4.313007 2.407293 3.074449 1.095195 24 C 2.795453 3.435218 3.480052 2.802314 2.521012 25 H 3.806854 4.268943 4.294238 3.787292 2.726227 26 H 2.222484 3.033671 3.842821 3.213263 3.483283 27 H 3.061676 4.073002 3.790787 2.616584 2.810358 28 O 3.266312 2.492454 2.600024 3.323820 2.431557 29 H 3.987598 3.353198 3.488188 4.071710 2.611627 21 22 23 24 25 21 H 0.000000 22 H 1.771785 0.000000 23 H 1.775896 1.778572 0.000000 24 C 2.754200 2.791729 3.477635 0.000000 25 H 2.501708 3.084204 3.732469 1.096931 0.000000 26 H 3.743038 3.818372 4.330115 1.094194 1.769040 27 H 3.153791 2.636163 3.816526 1.095798 1.770404 28 O 2.713017 3.390702 2.672324 2.437628 2.737658 29 H 2.478421 3.615672 2.969894 2.560989 2.447467 26 27 28 29 26 H 0.000000 27 H 1.777973 0.000000 28 O 2.673537 3.393194 0.000000 29 H 2.866414 3.585696 0.971246 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022444 0.002192 0.015299 2 6 0 0.582607 0.465964 -0.289532 3 6 0 -0.500556 -0.444208 0.305833 4 6 0 -1.947522 0.004497 0.137938 5 6 0 -2.244972 1.451072 0.480229 6 1 0 -3.304488 1.685167 0.339990 7 1 0 -2.008692 1.599705 1.538595 8 1 0 -1.640753 2.145564 -0.106379 9 6 0 -2.952273 -0.977739 0.711020 10 1 0 -3.979193 -0.705204 0.451223 11 1 0 -2.753257 -2.003093 0.386027 12 1 0 -2.865221 -0.949773 1.802048 13 8 0 -2.161426 -0.024294 -1.467864 14 1 0 -2.117242 -0.934720 -1.832920 15 1 0 -3.029694 0.351583 -1.729811 16 1 0 -0.410455 -1.464710 -0.084267 17 1 0 -0.344999 -0.524850 1.387886 18 1 0 0.477633 1.476933 0.118982 19 1 0 0.463125 0.542455 -1.376017 20 6 0 3.016381 1.048342 -0.511314 21 1 0 4.043675 0.760719 -0.256638 22 1 0 2.955472 1.143849 -1.601348 23 1 0 2.813956 2.027446 -0.064290 24 6 0 2.339833 -1.379295 -0.577391 25 1 0 3.381549 -1.649347 -0.364889 26 1 0 1.700746 -2.156306 -0.147181 27 1 0 2.210067 -1.383920 -1.665469 28 8 0 2.101509 -0.053090 1.453966 29 1 0 2.991459 -0.367381 1.683157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2351860 0.6131681 0.6105212 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7608447185 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000134 0.000020 -0.000033 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= 10112688. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1396 934. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1700 444. Error on total polarization charges = 0.00772 SCF Done: E(RB3LYP) = -466.554050230 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 -0.000020521 -0.000002034 0.000003133 2 6 0.000017037 -0.000001163 -0.000020824 3 6 -0.000036241 0.000010124 -0.000003188 4 6 -0.000041412 -0.000055676 0.000041287 5 6 0.000021637 -0.000025661 0.000003820 6 1 0.000010030 0.000004378 -0.000012139 7 1 -0.000006833 0.000022586 -0.000003862 8 1 0.000006189 0.000008194 -0.000009972 9 6 -0.000005739 -0.000018700 -0.000008227 10 1 0.000001647 0.000005653 -0.000003739 11 1 -0.000019544 0.000036305 0.000004706 12 1 0.000000462 0.000013558 -0.000000792 13 8 0.000057818 0.000098926 -0.000012597 14 1 0.000022740 -0.000056681 0.000026849 15 1 -0.000018713 0.000011589 -0.000018359 16 1 -0.000004837 0.000006223 -0.000005940 17 1 0.000015586 -0.000004274 -0.000017877 18 1 0.000000600 0.000000109 0.000008709 19 1 0.000002614 0.000001541 0.000006018 20 6 0.000016568 0.000002758 0.000012153 21 1 -0.000006612 -0.000009882 -0.000002714 22 1 0.000001185 -0.000001144 -0.000000657 23 1 -0.000005585 -0.000001723 -0.000002672 24 6 -0.000006488 -0.000002674 0.000012858 25 1 -0.000002592 -0.000004318 -0.000000476 26 1 -0.000001042 -0.000009317 -0.000003019 27 1 0.000004011 -0.000003044 0.000004075 28 8 0.000002843 -0.000012507 0.000040956 29 1 -0.000004809 -0.000013146 -0.000037510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098926 RMS 0.000020762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060872 RMS 0.000012129 Search for a local minimum. Step number 10 out of a maximum of 162 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 10 DE= -1.09D-06 DEPred=-1.47D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.4270D+00 5.3949D-02 Trust test= 7.42D-01 RLast= 1.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00236 0.00238 0.00244 0.00259 Eigenvalues --- 0.00289 0.00355 0.00413 0.00817 0.02324 Eigenvalues --- 0.03085 0.03210 0.03636 0.04370 0.04677 Eigenvalues --- 0.04765 0.05183 0.05257 0.05375 0.05430 Eigenvalues --- 0.05543 0.05551 0.05785 0.05834 0.06023 Eigenvalues --- 0.06417 0.06645 0.06988 0.08372 0.09110 Eigenvalues --- 0.11882 0.12556 0.12937 0.15195 0.15587 Eigenvalues --- 0.15853 0.15900 0.15980 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.16097 0.16118 0.16465 0.16609 0.16754 Eigenvalues --- 0.16920 0.18497 0.24313 0.25420 0.28278 Eigenvalues --- 0.28504 0.28533 0.28574 0.28700 0.29258 Eigenvalues --- 0.33144 0.33640 0.34668 0.34769 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34823 0.34839 0.34875 Eigenvalues --- 0.35178 0.35391 0.36846 0.40106 0.40748 Eigenvalues --- 0.45449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.46445756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10726 0.09514 -0.02401 -0.24152 0.07233 RFO-DIIS coefs: 0.00809 -0.01729 Iteration 1 RMS(Cart)= 0.00251751 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91602 -0.00001 -0.00012 -0.00000 -0.00012 2.91591 R2 2.90285 -0.00001 0.00001 -0.00007 -0.00006 2.90279 R3 2.90337 -0.00000 0.00003 -0.00003 0.00000 2.90338 R4 2.72479 -0.00001 -0.00006 0.00009 0.00003 2.72482 R5 2.90066 -0.00002 0.00016 -0.00015 0.00001 2.90067 R6 2.07006 0.00000 0.00001 -0.00000 0.00001 2.07006 R7 2.07059 -0.00000 -0.00003 0.00004 0.00001 2.07060 R8 2.88035 0.00002 -0.00018 0.00032 0.00015 2.88050 R9 2.07157 -0.00001 -0.00005 0.00005 -0.00001 2.07157 R10 2.07142 0.00001 -0.00004 0.00003 -0.00001 2.07141 R11 2.86480 -0.00003 -0.00022 0.00012 -0.00010 2.86470 R12 2.86762 -0.00003 -0.00002 0.00000 -0.00002 2.86760 R13 3.06181 -0.00006 0.00169 -0.00229 -0.00060 3.06121 R14 2.06754 -0.00001 0.00000 0.00001 0.00001 2.06755 R15 2.06842 0.00001 0.00003 -0.00001 0.00001 2.06843 R16 2.06275 -0.00000 0.00005 -0.00003 0.00002 2.06277 R17 2.06693 -0.00000 -0.00000 -0.00000 -0.00001 2.06692 R18 2.06714 -0.00004 -0.00001 -0.00007 -0.00008 2.06706 R19 2.06897 0.00001 -0.00001 0.00002 0.00001 2.06898 R20 1.85549 0.00006 -0.00001 0.00009 0.00008 1.85557 R21 1.85519 -0.00002 0.00004 -0.00007 -0.00003 1.85516 R22 2.07261 0.00000 0.00001 0.00002 0.00003 2.07264 R23 2.07096 -0.00001 -0.00000 -0.00001 -0.00001 2.07095 R24 2.06962 0.00000 -0.00000 0.00001 0.00001 2.06963 R25 2.07290 0.00000 -0.00003 0.00003 0.00000 2.07290 R26 2.06773 -0.00000 -0.00001 0.00002 0.00000 2.06773 R27 2.07076 -0.00000 0.00002 -0.00003 -0.00000 2.07075 R28 1.83539 0.00004 -0.00009 0.00020 0.00010 1.83549 A1 1.90852 0.00000 0.00010 -0.00004 0.00006 1.90858 A2 1.96795 0.00000 0.00030 -0.00028 0.00002 1.96797 A3 1.83360 -0.00000 -0.00023 0.00025 0.00002 1.83362 A4 1.92458 0.00000 -0.00009 0.00005 -0.00005 1.92454 A5 1.90994 -0.00000 0.00002 0.00005 0.00006 1.91001 A6 1.91676 -0.00000 -0.00010 -0.00001 -0.00011 1.91664 A7 1.98625 0.00001 -0.00001 0.00004 0.00003 1.98628 A8 1.86829 0.00001 0.00011 0.00003 0.00013 1.86842 A9 1.89506 -0.00000 0.00021 -0.00007 0.00014 1.89521 A10 1.91237 -0.00001 -0.00025 0.00004 -0.00021 1.91216 A11 1.92735 0.00000 -0.00022 0.00012 -0.00011 1.92725 A12 1.87016 -0.00000 0.00019 -0.00017 0.00002 1.87018 A13 2.04049 -0.00002 -0.00030 0.00027 -0.00004 2.04045 A14 1.93475 0.00001 0.00010 -0.00005 0.00005 1.93480 A15 1.90325 -0.00000 0.00002 0.00002 0.00004 1.90329 A16 1.88902 0.00001 -0.00006 0.00007 0.00001 1.88902 A17 1.83912 0.00001 0.00005 0.00001 0.00006 1.83917 A18 1.84536 -0.00001 0.00025 -0.00039 -0.00014 1.84523 A19 2.02896 -0.00001 0.00013 -0.00001 0.00011 2.02907 A20 1.97840 0.00001 -0.00007 -0.00004 -0.00011 1.97829 A21 1.80212 0.00001 -0.00012 0.00028 0.00016 1.80228 A22 1.98500 -0.00001 -0.00012 -0.00017 -0.00029 1.98471 A23 1.78731 0.00000 0.00007 -0.00013 -0.00005 1.78726 A24 1.84978 -0.00001 0.00015 0.00013 0.00028 1.85005 A25 1.94468 -0.00001 -0.00001 -0.00004 -0.00004 1.94464 A26 1.88130 0.00002 -0.00021 0.00025 0.00005 1.88135 A27 1.95752 -0.00000 0.00007 0.00003 0.00010 1.95762 A28 1.87961 -0.00000 0.00008 -0.00015 -0.00007 1.87955 A29 1.90819 0.00001 0.00006 -0.00000 0.00006 1.90825 A30 1.88993 -0.00001 -0.00000 -0.00010 -0.00011 1.88983 A31 1.95052 0.00000 0.00009 -0.00003 0.00006 1.95058 A32 1.95419 -0.00001 0.00004 -0.00002 0.00002 1.95421 A33 1.88300 -0.00000 -0.00026 0.00007 -0.00019 1.88281 A34 1.91114 0.00000 0.00018 -0.00009 0.00008 1.91122 A35 1.88071 -0.00000 -0.00003 -0.00009 -0.00012 1.88060 A36 1.88130 0.00000 -0.00004 0.00016 0.00013 1.88143 A37 1.95953 0.00005 -0.00033 0.00107 0.00074 1.96027 A38 1.95455 -0.00000 -0.00068 0.00085 0.00016 1.95471 A39 1.87089 -0.00002 -0.00029 0.00041 0.00012 1.87101 A40 1.92607 0.00000 0.00005 0.00002 0.00007 1.92614 A41 1.94376 -0.00000 -0.00002 0.00002 -0.00000 1.94375 A42 1.92764 0.00001 -0.00004 0.00008 0.00005 1.92769 A43 1.88165 -0.00000 -0.00000 -0.00012 -0.00012 1.88153 A44 1.88892 -0.00000 0.00001 -0.00000 0.00001 1.88893 A45 1.89420 -0.00000 0.00000 -0.00001 -0.00001 1.89420 A46 1.92071 -0.00001 -0.00015 -0.00001 -0.00016 1.92055 A47 1.94571 0.00001 0.00010 -0.00000 0.00009 1.94580 A48 1.94162 0.00000 -0.00001 0.00014 0.00014 1.94175 A49 1.87935 -0.00000 -0.00003 -0.00003 -0.00007 1.87928 A50 1.87946 0.00000 0.00007 -0.00002 0.00005 1.87950 A51 1.89467 -0.00001 0.00002 -0.00008 -0.00005 1.89462 A52 1.87350 -0.00001 -0.00020 0.00010 -0.00010 1.87340 D1 -3.05034 0.00001 0.00106 -0.00013 0.00093 -3.04941 D2 -0.93482 0.00000 0.00081 -0.00004 0.00077 -0.93405 D3 1.07878 0.00001 0.00119 -0.00026 0.00094 1.07972 D4 1.08508 0.00001 0.00089 0.00004 0.00093 1.08601 D5 -3.08258 -0.00000 0.00065 0.00012 0.00077 -3.08181 D6 -1.06898 0.00000 0.00103 -0.00009 0.00094 -1.06804 D7 -1.00198 0.00001 0.00100 0.00004 0.00104 -1.00094 D8 1.11354 0.00000 0.00075 0.00013 0.00089 1.11443 D9 3.12714 0.00001 0.00114 -0.00008 0.00105 3.12819 D10 3.08979 0.00000 0.00037 -0.00009 0.00028 3.09007 D11 -1.10418 -0.00000 0.00039 -0.00022 0.00017 -1.10401 D12 1.00188 -0.00000 0.00035 -0.00016 0.00019 1.00207 D13 -1.02008 0.00000 0.00076 -0.00044 0.00031 -1.01977 D14 1.06913 0.00000 0.00078 -0.00057 0.00021 1.06934 D15 -3.10799 0.00000 0.00074 -0.00051 0.00023 -3.10776 D16 1.09010 0.00000 0.00058 -0.00040 0.00019 1.09029 D17 -3.10387 -0.00000 0.00060 -0.00052 0.00008 -3.10379 D18 -0.99781 -0.00000 0.00056 -0.00046 0.00010 -0.99770 D19 3.10739 0.00000 0.00037 0.00045 0.00082 3.10821 D20 -1.09175 0.00000 0.00030 0.00039 0.00069 -1.09107 D21 1.02583 0.00000 0.00038 0.00039 0.00077 1.02660 D22 0.96861 -0.00000 0.00009 0.00066 0.00076 0.96937 D23 3.05265 -0.00000 0.00002 0.00061 0.00063 3.05328 D24 -1.11296 -0.00000 0.00011 0.00061 0.00072 -1.11224 D25 -1.13750 -0.00000 0.00020 0.00058 0.00078 -1.13672 D26 0.94654 -0.00000 0.00013 0.00052 0.00065 0.94719 D27 3.06412 -0.00000 0.00021 0.00052 0.00074 3.06486 D28 3.11406 -0.00000 0.00205 -0.00033 0.00171 3.11578 D29 -1.12173 0.00000 0.00205 -0.00022 0.00182 -1.11991 D30 0.99320 -0.00000 0.00188 -0.00014 0.00174 0.99493 D31 3.06330 -0.00000 0.00068 -0.00060 0.00008 3.06339 D32 -1.04402 0.00000 0.00043 -0.00032 0.00011 -1.04391 D33 0.98067 -0.00000 0.00081 -0.00081 -0.00000 0.98066 D34 0.97255 -0.00000 0.00073 -0.00068 0.00005 0.97259 D35 -3.13477 0.00000 0.00048 -0.00041 0.00007 -3.13470 D36 -1.11009 -0.00000 0.00086 -0.00089 -0.00004 -1.11013 D37 -1.08349 0.00000 0.00078 -0.00057 0.00021 -1.08328 D38 1.09238 0.00001 0.00053 -0.00030 0.00024 1.09261 D39 3.11706 0.00000 0.00091 -0.00078 0.00013 3.11719 D40 -0.82959 0.00001 0.00184 0.00039 0.00222 -0.82737 D41 3.10498 0.00002 0.00198 0.00070 0.00268 3.10766 D42 1.11188 0.00002 0.00191 0.00041 0.00231 1.11419 D43 -3.02837 0.00000 0.00199 0.00019 0.00218 -3.02619 D44 0.90620 0.00001 0.00213 0.00050 0.00263 0.90883 D45 -1.08690 0.00001 0.00206 0.00020 0.00226 -1.08463 D46 1.28705 0.00000 0.00171 0.00060 0.00230 1.28935 D47 -1.06157 0.00001 0.00185 0.00091 0.00276 -1.05881 D48 -3.05467 0.00001 0.00178 0.00061 0.00239 -3.05227 D49 -3.13326 0.00000 0.00062 0.00029 0.00090 -3.13235 D50 -1.07455 0.00000 0.00058 0.00024 0.00083 -1.07372 D51 1.00427 0.00000 0.00049 0.00030 0.00079 1.00506 D52 -0.78757 0.00000 0.00050 0.00003 0.00053 -0.78704 D53 1.27114 0.00000 0.00047 -0.00001 0.00045 1.27159 D54 -2.93323 0.00000 0.00037 0.00004 0.00041 -2.93282 D55 1.19989 -0.00001 0.00066 0.00003 0.00070 1.20059 D56 -3.02459 -0.00001 0.00063 -0.00001 0.00062 -3.02397 D57 -0.94577 -0.00001 0.00054 0.00004 0.00058 -0.94519 D58 -2.99780 -0.00000 0.00293 -0.00030 0.00264 -2.99516 D59 -0.84641 -0.00000 0.00326 -0.00045 0.00281 -0.84360 D60 1.22092 -0.00000 0.00308 -0.00022 0.00286 1.22378 D61 0.91639 0.00000 0.00296 -0.00006 0.00289 0.91928 D62 3.06777 0.00001 0.00329 -0.00022 0.00307 3.07084 D63 -1.14808 0.00000 0.00311 0.00001 0.00312 -1.14497 D64 -1.03347 0.00001 0.00284 0.00009 0.00293 -1.03053 D65 1.11792 0.00001 0.00317 -0.00007 0.00311 1.12103 D66 -3.09794 0.00001 0.00299 0.00017 0.00316 -3.09478 D67 1.15767 0.00002 0.00485 -0.00002 0.00483 1.16250 D68 -3.01968 0.00003 0.00375 0.00188 0.00563 -3.01405 D69 -3.01128 0.00001 0.00496 0.00003 0.00499 -3.00629 D70 -0.90546 0.00002 0.00386 0.00193 0.00580 -0.89966 D71 -0.92649 0.00000 0.00492 -0.00016 0.00476 -0.92173 D72 1.17934 0.00001 0.00382 0.00174 0.00556 1.18490 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010310 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-2.470551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003034 -0.053798 -0.063851 2 6 0 0.016861 -0.022667 1.478805 3 6 0 1.426730 -0.013300 2.085691 4 6 0 1.524766 0.123315 3.600681 5 6 0 0.683125 1.215014 4.231470 6 1 0 0.820398 1.248792 5.316398 7 1 0 1.018703 2.173776 3.823745 8 1 0 -0.378395 1.099357 4.004925 9 6 0 2.950657 0.076363 4.117731 10 1 0 2.984551 0.028111 5.209908 11 1 0 3.510855 -0.763901 3.697473 12 1 0 3.450800 0.999993 3.808739 13 8 0 0.808694 -1.224942 4.142521 14 1 0 1.316718 -2.033973 3.915456 15 1 0 0.697917 -1.215905 5.117918 16 1 0 1.987070 -0.906175 1.784850 17 1 0 1.985103 0.838410 1.680308 18 1 0 -0.520939 0.880624 1.786709 19 1 0 -0.553747 -0.881023 1.850584 20 6 0 -1.444326 0.072533 -0.562606 21 1 0 -1.468786 0.105001 -1.658647 22 1 0 -2.053962 -0.778675 -0.238906 23 1 0 -1.901152 0.992414 -0.182350 24 6 0 0.655367 -1.320555 -0.638580 25 1 0 0.591057 -1.312753 -1.733597 26 1 0 1.713771 -1.384186 -0.368401 27 1 0 0.149470 -2.224735 -0.281797 28 8 0 0.753265 1.109096 -0.468756 29 1 0 0.785643 1.109103 -1.439517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543031 0.000000 3 C 2.578581 1.534969 0.000000 4 C 3.971880 2.607191 1.524294 0.000000 5 C 4.530142 3.090781 2.581873 1.515935 0.000000 6 H 5.595704 4.121821 3.521077 2.169451 1.094100 7 H 4.594243 3.365530 2.823228 2.123734 1.094567 8 H 4.246197 2.792212 2.860059 2.176716 1.091570 9 C 5.117719 3.947264 2.541570 1.517468 2.539914 10 H 6.058769 4.767692 3.491311 2.174775 2.768147 11 H 5.191976 4.204749 2.739494 2.177401 3.492466 12 H 5.290984 4.273916 2.844735 2.126372 2.808017 13 O 4.440071 3.027846 2.465887 1.619922 2.444804 14 H 4.634840 3.416467 2.728234 2.190036 3.325240 15 H 5.355753 3.889833 3.342429 2.186137 2.587543 16 H 2.842647 2.180820 1.096227 2.137947 3.490797 17 H 2.786884 2.157785 1.096142 2.100263 2.888841 18 H 2.138285 1.095431 2.163771 2.837062 2.745622 19 H 2.158557 1.095714 2.174973 2.896851 3.404679 20 C 1.536089 2.512268 3.906892 5.113810 5.367912 21 H 2.175970 3.473765 4.734772 6.051629 6.368384 22 H 2.187995 2.794707 4.254969 5.325721 5.608093 23 H 2.175897 2.732873 4.150936 5.177216 5.119555 24 C 1.536401 2.564279 3.118585 4.562012 5.490653 25 H 2.172278 3.509067 4.119938 5.602556 6.479206 26 H 2.188447 2.854016 2.825648 4.249929 5.383018 27 H 2.186759 2.822483 3.482361 4.741141 5.699670 28 O 1.441914 2.369846 2.870284 4.257617 4.701942 29 H 1.963994 3.223124 3.754713 5.188611 5.672902 6 7 8 9 10 6 H 0.000000 7 H 1.767183 0.000000 8 H 1.783087 1.771747 0.000000 9 C 2.710977 2.866708 3.484513 0.000000 10 H 2.486958 3.223334 3.729472 1.093767 0.000000 11 H 3.729667 3.854441 4.323486 1.093839 1.786543 12 H 3.042031 2.700572 3.835505 1.094857 1.767828 13 O 2.738154 3.420089 2.613519 2.506394 2.728334 14 H 3.603543 4.219286 3.563589 2.676600 2.951180 15 H 2.475707 3.642489 2.785254 2.783014 2.604752 16 H 4.298470 3.818498 3.813964 2.708544 3.687665 17 H 3.840066 2.703970 3.325366 2.730209 3.756801 18 H 3.793869 2.862212 2.233527 4.258225 4.973281 19 H 4.293746 3.962040 2.931524 4.282217 4.962976 20 C 6.408998 5.451772 4.801345 6.420393 7.275908 21 H 7.429662 6.365850 5.852669 7.273158 8.186279 22 H 6.575255 5.887561 4.934028 6.690111 7.465058 23 H 6.140749 5.096074 4.456848 6.547511 7.340055 24 C 6.487723 5.679323 5.337301 5.462805 6.438075 25 H 7.504436 6.574406 6.299900 6.460294 7.465855 26 H 6.328320 5.542229 5.447120 4.877342 5.892961 27 H 6.622336 6.079304 5.450157 5.700662 6.578132 28 O 5.787230 4.430527 4.614604 5.189503 6.196321 29 H 6.757449 5.374921 5.567497 6.052838 7.086508 11 12 13 14 15 11 H 0.000000 12 H 1.768420 0.000000 13 O 2.777103 3.470226 0.000000 14 H 2.544570 3.710881 0.981925 0.000000 15 H 3.183488 3.768622 0.981709 1.580527 0.000000 16 H 2.449549 3.141990 2.654957 2.502155 3.587087 17 H 2.994040 2.589322 3.421090 3.700434 4.206450 18 H 4.755087 4.458426 3.428000 4.050114 4.120437 19 H 4.466062 4.838283 2.688401 3.015232 3.514866 20 C 6.587999 6.628054 5.375665 5.666901 6.206258 21 H 7.364770 7.409159 6.372536 6.588237 7.236106 22 H 6.816340 7.060417 5.252701 5.495087 6.038177 23 H 6.886762 6.676244 5.564571 6.025422 6.302751 24 C 5.221593 5.742650 4.784515 4.656780 5.757607 25 H 6.190557 6.651647 5.880803 5.740954 6.853034 26 H 4.488385 5.113714 4.603579 4.351012 5.582112 27 H 5.409948 6.166857 4.583531 4.360710 5.520459 28 O 5.335719 5.058217 5.168626 5.423807 6.051415 29 H 6.109305 5.887203 6.050409 6.231910 6.957968 16 17 18 19 20 16 H 0.000000 17 H 1.747716 0.000000 18 H 3.079410 2.508656 0.000000 19 H 2.541792 3.071027 1.763110 0.000000 20 C 4.271171 4.168720 2.650460 2.743335 0.000000 21 H 4.982278 4.859615 3.656567 3.758223 1.096794 22 H 4.521259 4.755249 3.034230 2.574314 1.095898 23 H 4.753187 4.312331 2.407214 3.075400 1.095201 24 C 2.796097 3.436070 3.480074 2.801979 2.520948 25 H 3.807050 4.269148 4.294182 3.787258 2.726357 26 H 2.222538 3.034924 3.842888 3.212274 3.483292 27 H 3.063724 4.074588 3.790966 2.616702 2.810068 28 O 3.265323 2.491822 2.600561 3.323883 2.431600 29 H 3.987646 3.353400 3.488251 4.071773 2.610788 21 22 23 24 25 21 H 0.000000 22 H 1.771716 0.000000 23 H 1.775921 1.778568 0.000000 24 C 2.754047 2.791745 3.477609 0.000000 25 H 2.501718 3.084714 3.732461 1.096932 0.000000 26 H 3.743137 3.818275 4.330186 1.094195 1.768997 27 H 3.153116 2.635914 3.816410 1.095795 1.770433 28 O 2.713219 3.390727 2.672372 2.437546 2.737058 29 H 2.477637 3.615042 2.968662 2.561584 2.447393 26 27 28 29 26 H 0.000000 27 H 1.777937 0.000000 28 O 2.673780 3.393222 0.000000 29 H 2.867961 3.586016 0.971301 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022530 0.002204 0.015241 2 6 0 0.582760 0.466367 -0.288995 3 6 0 -0.500452 -0.444521 0.305196 4 6 0 -1.947461 0.004463 0.137710 5 6 0 -2.244465 1.451355 0.478811 6 1 0 -3.304198 1.685221 0.339783 7 1 0 -2.006794 1.601192 1.536704 8 1 0 -1.641048 2.145304 -0.109279 9 6 0 -2.952005 -0.976766 0.712855 10 1 0 -3.978902 -0.705867 0.451276 11 1 0 -2.751826 -2.002954 0.391376 12 1 0 -2.866027 -0.945066 1.803870 13 8 0 -2.162523 -0.025766 -1.467588 14 1 0 -2.123323 -0.936756 -1.831919 15 1 0 -3.028684 0.354736 -1.729764 16 1 0 -0.410359 -1.464570 -0.086081 17 1 0 -0.344957 -0.526573 1.387146 18 1 0 0.477611 1.476763 0.120898 19 1 0 0.463129 0.544276 -1.375369 20 6 0 3.016490 1.049572 -0.508815 21 1 0 4.043801 0.761439 -0.254710 22 1 0 2.955785 1.147524 -1.598637 23 1 0 2.813971 2.027677 -0.059636 24 6 0 2.340351 -1.377959 -0.580298 25 1 0 3.381836 -1.648484 -0.367263 26 1 0 1.700858 -2.155966 -0.152492 27 1 0 2.211701 -1.380222 -1.668513 28 8 0 2.101177 -0.056297 1.453820 29 1 0 2.991711 -0.369455 1.682523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2353269 0.6131231 0.6104791 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7584695699 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000257 -0.000038 0.000007 Ang= -0.03 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= 10101675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1517 237. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1467 220. Error on total polarization charges = 0.00771 SCF Done: E(RB3LYP) = -466.554050796 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 -0.000001842 -0.000012457 -0.000009090 2 6 0.000038984 0.000001437 0.000036571 3 6 -0.000036994 0.000007896 0.000014147 4 6 -0.000004380 -0.000044773 0.000003597 5 6 0.000000374 0.000028106 0.000001195 6 1 0.000003391 0.000003899 -0.000007369 7 1 -0.000009521 0.000014048 -0.000005605 8 1 0.000002512 0.000004910 -0.000009376 9 6 -0.000003259 0.000011073 -0.000011377 10 1 -0.000000327 0.000004492 -0.000002383 11 1 -0.000007587 0.000008617 0.000000128 12 1 0.000012916 -0.000000468 -0.000007180 13 8 0.000024944 0.000027820 -0.000033098 14 1 0.000012342 -0.000005465 -0.000006443 15 1 0.000002083 -0.000007097 0.000024852 16 1 -0.000003346 -0.000003765 0.000016927 17 1 0.000007530 0.000007765 -0.000011461 18 1 -0.000009289 -0.000000531 -0.000005064 19 1 -0.000002624 0.000000725 -0.000001805 20 6 -0.000001331 0.000007667 -0.000001963 21 1 0.000000797 -0.000004156 0.000004938 22 1 0.000001501 -0.000002436 0.000006984 23 1 -0.000001761 -0.000003620 -0.000003776 24 6 0.000003208 -0.000004558 -0.000000681 25 1 -0.000004478 -0.000016467 -0.000002125 26 1 -0.000001361 -0.000001150 0.000002097 27 1 -0.000004230 0.000000872 0.000008131 28 8 -0.000019921 -0.000010254 -0.000013897 29 1 0.000001668 -0.000012131 0.000013126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044773 RMS 0.000012874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038966 RMS 0.000009442 Search for a local minimum. Step number 11 out of a maximum of 162 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 10 11 DE= -5.66D-07 DEPred=-2.47D-07 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.81D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00235 0.00238 0.00243 0.00259 Eigenvalues --- 0.00300 0.00367 0.00398 0.00747 0.02268 Eigenvalues --- 0.03101 0.03142 0.03635 0.04379 0.04656 Eigenvalues --- 0.04775 0.05212 0.05259 0.05382 0.05428 Eigenvalues --- 0.05548 0.05561 0.05832 0.05853 0.06019 Eigenvalues --- 0.06663 0.06724 0.06994 0.08525 0.09105 Eigenvalues --- 0.11024 0.12489 0.13079 0.15298 0.15712 Eigenvalues --- 0.15863 0.15927 0.15985 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16055 Eigenvalues --- 0.16134 0.16199 0.16480 0.16597 0.16896 Eigenvalues --- 0.17547 0.18333 0.24440 0.25306 0.28454 Eigenvalues --- 0.28533 0.28551 0.28635 0.29037 0.29311 Eigenvalues --- 0.33368 0.33695 0.34660 0.34769 0.34802 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.34827 0.34848 0.34900 Eigenvalues --- 0.35132 0.35237 0.37015 0.40328 0.40563 Eigenvalues --- 0.45311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.96632885D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67215 0.15396 0.06828 0.10196 -0.06519 RFO-DIIS coefs: 0.04052 0.03439 -0.00605 Iteration 1 RMS(Cart)= 0.00093475 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91591 0.00001 0.00009 -0.00000 0.00009 2.91600 R2 2.90279 -0.00001 -0.00001 -0.00001 -0.00001 2.90277 R3 2.90338 0.00000 -0.00005 0.00004 -0.00001 2.90337 R4 2.72482 -0.00002 -0.00018 0.00014 -0.00004 2.72478 R5 2.90067 -0.00003 -0.00010 -0.00002 -0.00012 2.90055 R6 2.07006 0.00000 0.00001 -0.00000 0.00001 2.07008 R7 2.07060 -0.00000 -0.00001 0.00001 0.00001 2.07061 R8 2.88050 -0.00004 -0.00002 -0.00008 -0.00011 2.88039 R9 2.07157 -0.00000 0.00001 0.00000 0.00001 2.07158 R10 2.07141 0.00001 0.00003 -0.00000 0.00003 2.07144 R11 2.86470 0.00002 0.00000 0.00009 0.00009 2.86479 R12 2.86760 -0.00001 -0.00006 0.00004 -0.00002 2.86758 R13 3.06121 -0.00002 -0.00027 -0.00009 -0.00036 3.06085 R14 2.06755 -0.00000 -0.00002 0.00001 -0.00001 2.06754 R15 2.06843 0.00001 0.00003 -0.00003 0.00000 2.06843 R16 2.06277 0.00000 -0.00004 0.00003 -0.00000 2.06276 R17 2.06692 -0.00000 0.00000 -0.00000 -0.00000 2.06692 R18 2.06706 -0.00001 0.00000 0.00002 0.00002 2.06708 R19 2.06898 0.00000 0.00002 -0.00001 0.00001 2.06899 R20 1.85557 0.00002 0.00001 -0.00002 -0.00001 1.85556 R21 1.85516 0.00002 -0.00000 0.00005 0.00005 1.85521 R22 2.07264 -0.00000 -0.00000 -0.00001 -0.00001 2.07263 R23 2.07095 -0.00000 0.00002 -0.00001 0.00000 2.07095 R24 2.06963 -0.00000 -0.00001 -0.00000 -0.00001 2.06962 R25 2.07290 0.00000 0.00002 -0.00001 0.00001 2.07291 R26 2.06773 0.00000 0.00001 -0.00001 0.00000 2.06773 R27 2.07075 -0.00000 0.00000 -0.00001 -0.00001 2.07074 R28 1.83549 -0.00002 -0.00005 0.00004 -0.00001 1.83548 A1 1.90858 0.00001 0.00003 -0.00003 -0.00000 1.90858 A2 1.96797 -0.00001 -0.00000 -0.00006 -0.00006 1.96791 A3 1.83362 0.00000 -0.00010 0.00014 0.00004 1.83366 A4 1.92454 0.00001 0.00005 -0.00001 0.00005 1.92458 A5 1.91001 -0.00001 -0.00005 -0.00002 -0.00008 1.90993 A6 1.91664 0.00000 0.00006 -0.00001 0.00005 1.91669 A7 1.98628 -0.00001 0.00002 -0.00003 -0.00000 1.98627 A8 1.86842 0.00000 0.00004 -0.00003 0.00001 1.86843 A9 1.89521 -0.00001 -0.00017 0.00004 -0.00013 1.89508 A10 1.91216 0.00000 0.00012 -0.00001 0.00011 1.91227 A11 1.92725 0.00001 0.00012 -0.00003 0.00009 1.92734 A12 1.87018 -0.00000 -0.00015 0.00006 -0.00009 1.87009 A13 2.04045 0.00001 0.00007 -0.00004 0.00003 2.04048 A14 1.93480 0.00001 0.00001 0.00000 0.00001 1.93481 A15 1.90329 -0.00001 -0.00005 0.00010 0.00006 1.90335 A16 1.88902 -0.00002 -0.00004 -0.00011 -0.00015 1.88887 A17 1.83917 0.00001 0.00013 -0.00003 0.00010 1.83928 A18 1.84523 0.00000 -0.00013 0.00009 -0.00005 1.84518 A19 2.02907 -0.00001 -0.00021 0.00009 -0.00012 2.02895 A20 1.97829 0.00000 0.00003 -0.00008 -0.00005 1.97824 A21 1.80228 -0.00001 0.00014 -0.00021 -0.00007 1.80220 A22 1.98471 0.00001 0.00001 0.00014 0.00015 1.98485 A23 1.78726 0.00002 0.00011 0.00001 0.00013 1.78739 A24 1.85005 -0.00001 -0.00004 0.00002 -0.00003 1.85003 A25 1.94464 -0.00000 -0.00008 0.00007 -0.00001 1.94462 A26 1.88135 0.00002 0.00020 -0.00007 0.00013 1.88148 A27 1.95762 -0.00001 -0.00012 0.00001 -0.00010 1.95752 A28 1.87955 -0.00000 -0.00006 0.00006 -0.00000 1.87954 A29 1.90825 0.00001 -0.00001 0.00003 0.00002 1.90827 A30 1.88983 -0.00001 0.00008 -0.00010 -0.00002 1.88980 A31 1.95058 -0.00000 -0.00009 0.00001 -0.00008 1.95050 A32 1.95421 -0.00001 -0.00006 -0.00001 -0.00008 1.95414 A33 1.88281 0.00002 0.00024 -0.00005 0.00019 1.88300 A34 1.91122 0.00000 -0.00003 -0.00002 -0.00005 1.91117 A35 1.88060 -0.00000 0.00007 -0.00002 0.00005 1.88065 A36 1.88143 -0.00000 -0.00012 0.00009 -0.00003 1.88139 A37 1.96027 -0.00001 -0.00003 0.00001 -0.00000 1.96027 A38 1.95471 0.00002 0.00020 0.00003 0.00025 1.95496 A39 1.87101 -0.00000 -0.00002 0.00006 0.00007 1.87108 A40 1.92614 -0.00001 -0.00002 -0.00002 -0.00004 1.92610 A41 1.94375 -0.00000 0.00005 -0.00005 0.00001 1.94376 A42 1.92769 0.00000 -0.00000 0.00001 0.00000 1.92769 A43 1.88153 0.00001 0.00001 0.00002 0.00004 1.88157 A44 1.88893 -0.00000 -0.00004 0.00002 -0.00002 1.88892 A45 1.89420 0.00000 -0.00001 0.00001 0.00001 1.89421 A46 1.92055 0.00001 0.00012 -0.00001 0.00011 1.92066 A47 1.94580 -0.00000 -0.00006 0.00001 -0.00005 1.94575 A48 1.94175 -0.00001 -0.00002 -0.00004 -0.00006 1.94169 A49 1.87928 -0.00000 0.00001 0.00001 0.00002 1.87930 A50 1.87950 -0.00000 -0.00006 0.00003 -0.00004 1.87947 A51 1.89462 0.00001 0.00001 0.00000 0.00001 1.89463 A52 1.87340 -0.00000 -0.00006 0.00009 0.00003 1.87343 D1 -3.04941 0.00001 0.00001 0.00016 0.00017 -3.04924 D2 -0.93405 0.00001 0.00021 0.00011 0.00031 -0.93373 D3 1.07972 0.00001 -0.00003 0.00019 0.00016 1.07987 D4 1.08601 0.00000 -0.00008 0.00023 0.00016 1.08617 D5 -3.08181 0.00000 0.00012 0.00018 0.00030 -3.08151 D6 -1.06804 0.00000 -0.00012 0.00026 0.00014 -1.06790 D7 -1.00094 0.00000 -0.00009 0.00019 0.00011 -1.00083 D8 1.11443 0.00000 0.00011 0.00014 0.00025 1.11467 D9 3.12819 -0.00000 -0.00013 0.00022 0.00009 3.12828 D10 3.09007 0.00000 0.00015 -0.00010 0.00006 3.09013 D11 -1.10401 0.00000 0.00019 -0.00011 0.00008 -1.10393 D12 1.00207 0.00000 0.00021 -0.00011 0.00010 1.00217 D13 -1.01977 -0.00000 0.00021 -0.00020 0.00001 -1.01976 D14 1.06934 -0.00000 0.00024 -0.00021 0.00003 1.06937 D15 -3.10776 -0.00000 0.00027 -0.00022 0.00005 -3.10771 D16 1.09029 -0.00000 0.00029 -0.00024 0.00005 1.09034 D17 -3.10379 0.00000 0.00032 -0.00025 0.00008 -3.10372 D18 -0.99770 0.00000 0.00035 -0.00025 0.00009 -0.99761 D19 3.10821 -0.00000 -0.00064 -0.00012 -0.00077 3.10744 D20 -1.09107 0.00000 -0.00059 -0.00011 -0.00070 -1.09177 D21 1.02660 -0.00000 -0.00063 -0.00012 -0.00076 1.02585 D22 0.96937 -0.00001 -0.00072 -0.00003 -0.00075 0.96861 D23 3.05328 -0.00000 -0.00067 -0.00002 -0.00069 3.05259 D24 -1.11224 -0.00001 -0.00071 -0.00003 -0.00074 -1.11298 D25 -1.13672 -0.00000 -0.00073 0.00001 -0.00072 -1.13744 D26 0.94719 0.00000 -0.00068 0.00002 -0.00066 0.94653 D27 3.06486 -0.00000 -0.00072 0.00001 -0.00071 3.06415 D28 3.11578 -0.00001 -0.00124 -0.00000 -0.00124 3.11453 D29 -1.11991 -0.00000 -0.00129 0.00003 -0.00126 -1.12117 D30 0.99493 0.00000 -0.00121 -0.00000 -0.00122 0.99372 D31 3.06339 0.00002 0.00053 0.00013 0.00066 3.06405 D32 -1.04391 0.00000 0.00054 -0.00005 0.00048 -1.04343 D33 0.98066 0.00000 0.00035 0.00012 0.00046 0.98113 D34 0.97259 0.00001 0.00038 0.00020 0.00058 0.97317 D35 -3.13470 0.00000 0.00039 0.00001 0.00040 -3.13431 D36 -1.11013 0.00000 0.00020 0.00018 0.00038 -1.10975 D37 -1.08328 0.00001 0.00042 0.00014 0.00056 -1.08272 D38 1.09261 -0.00000 0.00043 -0.00005 0.00038 1.09299 D39 3.11719 -0.00000 0.00024 0.00012 0.00036 3.11755 D40 -0.82737 0.00000 -0.00096 -0.00009 -0.00105 -0.82842 D41 3.10766 0.00000 -0.00079 -0.00031 -0.00110 3.10656 D42 1.11419 0.00002 -0.00083 -0.00017 -0.00100 1.11319 D43 -3.02619 0.00000 -0.00099 0.00003 -0.00096 -3.02715 D44 0.90883 -0.00000 -0.00081 -0.00019 -0.00100 0.90783 D45 -1.08463 0.00002 -0.00086 -0.00004 -0.00090 -1.08553 D46 1.28935 0.00000 -0.00088 -0.00000 -0.00088 1.28847 D47 -1.05881 -0.00000 -0.00070 -0.00022 -0.00093 -1.05974 D48 -3.05227 0.00002 -0.00075 -0.00008 -0.00083 -3.05310 D49 -3.13235 -0.00001 -0.00031 0.00003 -0.00028 -3.13263 D50 -1.07372 -0.00000 -0.00031 0.00010 -0.00021 -1.07393 D51 1.00506 -0.00000 -0.00015 -0.00006 -0.00021 1.00484 D52 -0.78704 -0.00000 -0.00047 0.00015 -0.00032 -0.78736 D53 1.27159 0.00000 -0.00047 0.00022 -0.00025 1.27134 D54 -2.93282 -0.00000 -0.00031 0.00006 -0.00026 -2.93307 D55 1.20059 0.00000 -0.00046 0.00024 -0.00022 1.20037 D56 -3.02397 0.00001 -0.00045 0.00031 -0.00015 -3.02412 D57 -0.94519 0.00000 -0.00030 0.00014 -0.00015 -0.94534 D58 -2.99516 0.00001 -0.00111 0.00007 -0.00104 -2.99620 D59 -0.84360 0.00000 -0.00126 0.00005 -0.00121 -0.84481 D60 1.22378 0.00000 -0.00129 0.00012 -0.00118 1.22260 D61 0.91928 0.00001 -0.00084 -0.00012 -0.00096 0.91832 D62 3.07084 0.00001 -0.00099 -0.00015 -0.00114 3.06971 D63 -1.14497 0.00000 -0.00102 -0.00008 -0.00110 -1.14607 D64 -1.03053 -0.00001 -0.00095 -0.00021 -0.00117 -1.03170 D65 1.12103 -0.00002 -0.00110 -0.00024 -0.00134 1.11969 D66 -3.09478 -0.00002 -0.00114 -0.00017 -0.00130 -3.09608 D67 1.16250 -0.00000 -0.00258 -0.00002 -0.00259 1.15991 D68 -3.01405 -0.00000 -0.00241 0.00009 -0.00233 -3.01638 D69 -3.00629 -0.00001 -0.00270 -0.00000 -0.00270 -3.00899 D70 -0.89966 -0.00001 -0.00253 0.00011 -0.00243 -0.90209 D71 -0.92173 0.00000 -0.00266 0.00016 -0.00249 -0.92422 D72 1.18490 0.00000 -0.00249 0.00027 -0.00222 1.18268 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005662 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.557476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002992 -0.053823 -0.063767 2 6 0 0.016832 -0.022432 1.478930 3 6 0 1.426650 -0.012383 2.085759 4 6 0 1.524669 0.123617 3.600749 5 6 0 0.683324 1.215471 4.231776 6 1 0 0.820279 1.248691 5.316758 7 1 0 1.019344 2.174316 3.824607 8 1 0 -0.378162 1.100293 4.004838 9 6 0 2.950535 0.075866 4.117772 10 1 0 2.984348 0.028240 5.209978 11 1 0 3.509952 -0.765217 3.698080 12 1 0 3.451603 0.998800 3.808181 13 8 0 0.808211 -1.224493 4.141872 14 1 0 1.314797 -2.033757 3.912460 15 1 0 0.699153 -1.216994 5.117504 16 1 0 1.987534 -0.904838 1.784659 17 1 0 1.984565 0.839764 1.680616 18 1 0 -0.521467 0.880612 1.786707 19 1 0 -0.553458 -0.880997 1.850729 20 6 0 -1.444401 0.072075 -0.562517 21 1 0 -1.468848 0.104295 -1.658559 22 1 0 -2.053852 -0.779183 -0.238599 23 1 0 -1.901413 0.991956 -0.182492 24 6 0 0.655658 -1.320537 -0.638205 25 1 0 0.590726 -1.313479 -1.733198 26 1 0 1.714243 -1.383433 -0.368563 27 1 0 0.150428 -2.224756 -0.280591 28 8 0 0.752838 1.109205 -0.468928 29 1 0 0.786168 1.108437 -1.439650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543079 0.000000 3 C 2.578563 1.534904 0.000000 4 C 3.971860 2.607110 1.524237 0.000000 5 C 4.530524 3.091080 2.581772 1.515982 0.000000 6 H 5.595940 4.121917 3.520986 2.169479 1.094096 7 H 4.595327 3.366443 2.823321 2.123872 1.094568 8 H 4.246270 2.792265 2.859765 2.176683 1.091568 9 C 5.117627 3.947121 2.541474 1.517460 2.540067 10 H 6.058680 4.767540 3.491248 2.174712 2.767870 11 H 5.191951 4.204551 2.739797 2.177349 3.492533 12 H 5.290834 4.273872 2.844233 2.126510 2.808869 13 O 4.439172 3.026961 2.465619 1.619730 2.444811 14 H 4.631561 3.413534 2.726774 2.189857 3.325388 15 H 5.355668 3.889957 3.342427 2.186152 2.588755 16 H 2.842414 2.180775 1.096234 2.137791 3.490710 17 H 2.787114 2.157784 1.096159 2.100305 2.888391 18 H 2.138336 1.095437 2.163800 2.837334 2.746272 19 H 2.158507 1.095719 2.174984 2.896624 3.405024 20 C 1.536082 2.512298 3.906845 5.113788 5.368409 21 H 2.175931 3.473779 4.734706 6.051598 6.368878 22 H 2.187994 2.794693 4.254940 5.325547 5.608478 23 H 2.175891 2.732940 4.150862 5.177351 5.120213 24 C 1.536397 2.564261 3.118602 4.561743 5.490794 25 H 2.172364 3.509120 4.120201 5.602543 6.479589 26 H 2.188412 2.854254 2.825985 4.250010 5.383328 27 H 2.186710 2.822055 3.481802 4.740063 5.699175 28 O 1.441893 2.369907 2.870263 4.257861 4.702419 29 H 1.963992 3.223174 3.754326 5.188533 5.673368 6 7 8 9 10 6 H 0.000000 7 H 1.767179 0.000000 8 H 1.783092 1.771732 0.000000 9 C 2.711287 2.866869 3.484599 0.000000 10 H 2.486784 3.222752 3.729361 1.093767 0.000000 11 H 3.729649 3.854866 4.323385 1.093851 1.786524 12 H 3.043372 2.701479 3.836154 1.094862 1.767865 13 O 2.738090 3.420107 2.613596 2.506205 2.728692 14 H 3.604312 4.219347 3.563273 2.677369 2.953436 15 H 2.476687 3.643500 2.787195 2.782027 2.604088 16 H 4.298359 3.818373 3.813956 2.707872 3.687422 17 H 3.839832 2.703587 3.324509 2.730635 3.756931 18 H 3.794340 2.863705 2.233584 4.258671 4.973535 19 H 4.293725 3.962933 2.931965 4.281710 4.962593 20 C 6.409296 5.453102 4.801545 6.420326 7.275812 21 H 7.429993 6.367198 5.852835 7.273084 8.186179 22 H 6.575324 5.888747 4.934280 6.689766 7.464742 23 H 6.141275 5.097611 4.457102 6.547739 7.340172 24 C 6.487651 5.680049 5.337326 5.462208 6.437642 25 H 7.504618 6.575533 6.300008 6.460095 7.465744 26 H 6.328517 5.542847 5.447357 4.877005 5.892886 27 H 6.621468 6.079433 5.449794 5.699040 6.576734 28 O 5.787760 4.431697 4.614523 5.189940 6.196620 29 H 6.757949 5.376140 5.567601 6.052737 7.086351 11 12 13 14 15 11 H 0.000000 12 H 1.768413 0.000000 13 O 2.776201 3.470144 0.000000 14 H 2.544378 3.711228 0.981921 0.000000 15 H 3.181110 3.768296 0.981737 1.580586 0.000000 16 H 2.449170 3.140379 2.655078 2.500914 3.586813 17 H 2.995486 2.589214 3.420927 3.699573 4.206511 18 H 4.755465 4.459328 3.427289 4.047745 4.121174 19 H 4.465133 4.837951 2.687279 3.011639 3.514790 20 C 6.587820 6.628173 5.374629 5.663314 6.206381 21 H 7.364652 7.409199 6.371474 6.584543 7.236095 22 H 6.815685 7.060289 5.251498 5.491178 6.038092 23 H 6.886898 6.676847 5.563706 6.022256 6.303361 24 C 5.220991 5.741688 4.783476 4.653139 5.756805 25 H 6.190417 6.651176 5.879768 5.737293 6.852240 26 H 4.488246 5.112597 4.603280 4.348521 5.581671 27 H 5.408001 6.164991 4.581636 4.355905 5.518705 28 O 5.336581 5.058576 5.168045 5.421307 6.051637 29 H 6.109489 5.886960 6.049499 6.228797 6.957835 16 17 18 19 20 16 H 0.000000 17 H 1.747704 0.000000 18 H 3.079436 2.508609 0.000000 19 H 2.541963 3.071077 1.763063 0.000000 20 C 4.271039 4.168789 2.650358 2.743335 0.000000 21 H 4.982035 4.859739 3.656509 3.758171 1.096788 22 H 4.521301 4.755332 3.033973 2.574265 1.095899 23 H 4.753042 4.312210 2.407154 3.075536 1.095198 24 C 2.795884 3.436542 3.480069 2.801777 2.520981 25 H 3.807017 4.270055 4.294269 3.786916 2.726169 26 H 2.222635 3.035591 3.843110 3.212503 3.483269 27 H 3.063069 4.074514 3.790577 2.616041 2.810409 28 O 3.264889 2.492045 2.600769 3.323872 2.431513 29 H 3.986568 3.353267 3.488724 4.071737 2.611292 21 22 23 24 25 21 H 0.000000 22 H 1.771737 0.000000 23 H 1.775902 1.778572 0.000000 24 C 2.754050 2.791808 3.477629 0.000000 25 H 2.501499 3.084330 3.732355 1.096939 0.000000 26 H 3.742926 3.818449 4.330135 1.094196 1.769015 27 H 3.153622 2.636341 3.816662 1.095791 1.770411 28 O 2.713107 3.390658 2.672235 2.437569 2.737527 29 H 2.478168 3.615431 2.969361 2.561105 2.447457 26 27 28 29 26 H 0.000000 27 H 1.777943 0.000000 28 O 2.673503 3.393178 0.000000 29 H 2.866700 3.585771 0.971294 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022443 0.002219 0.015283 2 6 0 0.582629 0.466307 -0.289100 3 6 0 -0.500535 -0.443899 0.306057 4 6 0 -1.947529 0.004609 0.137699 5 6 0 -2.244948 1.451603 0.478218 6 1 0 -3.304602 1.685305 0.338346 7 1 0 -2.008045 1.601891 1.536221 8 1 0 -1.641170 2.145377 -0.109701 9 6 0 -2.952030 -0.976777 0.712630 10 1 0 -3.978926 -0.705641 0.451299 11 1 0 -2.752011 -2.002812 0.390520 12 1 0 -2.865907 -0.945763 1.803658 13 8 0 -2.161664 -0.026329 -1.467516 14 1 0 -2.119685 -0.937225 -1.831764 15 1 0 -3.028641 0.351875 -1.730419 16 1 0 -0.410339 -1.464423 -0.083974 17 1 0 -0.345180 -0.524687 1.388140 18 1 0 0.477716 1.477134 0.119805 19 1 0 0.462945 0.543264 -1.375541 20 6 0 3.016416 1.049127 -0.509644 21 1 0 4.043720 0.761023 -0.255506 22 1 0 2.955520 1.146377 -1.599519 23 1 0 2.814108 2.027544 -0.061057 24 6 0 2.339967 -1.378404 -0.579340 25 1 0 3.381667 -1.648696 -0.367021 26 1 0 1.700891 -2.156096 -0.150338 27 1 0 2.210381 -1.381557 -1.667437 28 8 0 2.101359 -0.055201 1.453870 29 1 0 2.991517 -0.369358 1.682643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2353627 0.6131764 0.6105244 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7721206485 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000269 0.000029 -0.000011 Ang= 0.03 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= 10101675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 452. Iteration 1 A*A^-1 deviation from orthogonality is 5.41D-15 for 1817 1159. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1823 1188. Error on total polarization charges = 0.00772 SCF Done: E(RB3LYP) = -466.554050664 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000005630 -0.000004693 0.000003247 2 6 -0.000002517 0.000003133 -0.000004972 3 6 0.000003828 0.000002979 -0.000011421 4 6 -0.000006094 -0.000001665 0.000006366 5 6 0.000009190 0.000004908 0.000005133 6 1 0.000001581 0.000003285 -0.000006634 7 1 0.000002569 0.000005325 -0.000008843 8 1 0.000001269 0.000004677 -0.000003787 9 6 0.000005826 0.000005158 0.000002280 10 1 0.000004625 0.000004979 0.000001038 11 1 -0.000004961 0.000016552 0.000001576 12 1 -0.000001168 0.000000298 -0.000004453 13 8 -0.000001908 0.000010256 0.000010142 14 1 0.000016277 -0.000008895 0.000020582 15 1 0.000001959 0.000009309 -0.000016073 16 1 -0.000007052 -0.000004129 -0.000007598 17 1 -0.000001596 -0.000002069 -0.000003801 18 1 0.000001564 0.000001973 -0.000000993 19 1 0.000003132 0.000002075 0.000000627 20 6 -0.000003268 -0.000002208 -0.000001639 21 1 -0.000002262 -0.000006366 0.000002290 22 1 -0.000001345 -0.000003353 0.000004605 23 1 -0.000001395 -0.000003426 -0.000000534 24 6 0.000001175 -0.000007830 0.000000011 25 1 -0.000002839 -0.000007383 0.000002971 26 1 -0.000001715 -0.000004398 0.000003790 27 1 -0.000003788 -0.000003507 0.000006166 28 8 -0.000001142 -0.000005129 -0.000007670 29 1 -0.000004318 -0.000009856 0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020582 RMS 0.000006090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020828 RMS 0.000004972 Search for a local minimum. Step number 12 out of a maximum of 162 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 10 11 12 DE= 1.32D-07 DEPred=-1.56D-08 R=-8.48D+00 Trust test=-8.48D+00 RLast= 8.36D-03 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00234 0.00239 0.00244 0.00268 Eigenvalues --- 0.00318 0.00359 0.00386 0.00747 0.02180 Eigenvalues --- 0.03093 0.03289 0.03630 0.04364 0.04624 Eigenvalues --- 0.04769 0.05210 0.05257 0.05380 0.05430 Eigenvalues --- 0.05547 0.05559 0.05832 0.05849 0.06034 Eigenvalues --- 0.06646 0.06962 0.07159 0.08458 0.09175 Eigenvalues --- 0.11064 0.12519 0.13069 0.15107 0.15736 Eigenvalues --- 0.15857 0.15929 0.15981 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16019 0.16088 Eigenvalues --- 0.16201 0.16254 0.16402 0.16553 0.16726 Eigenvalues --- 0.16887 0.18313 0.24463 0.25439 0.28197 Eigenvalues --- 0.28496 0.28540 0.28610 0.29235 0.29339 Eigenvalues --- 0.33272 0.33689 0.34667 0.34749 0.34804 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34822 0.34835 0.34866 0.34894 Eigenvalues --- 0.35067 0.35211 0.36888 0.40322 0.40509 Eigenvalues --- 0.45895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.27786770D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67471 0.46824 -0.22085 -0.00385 0.07328 RFO-DIIS coefs: -0.00807 0.00694 0.01119 -0.00159 Iteration 1 RMS(Cart)= 0.00092381 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91600 -0.00001 -0.00003 0.00003 -0.00001 2.91599 R2 2.90277 0.00000 -0.00000 -0.00000 -0.00001 2.90277 R3 2.90337 0.00000 -0.00001 0.00002 0.00001 2.90338 R4 2.72478 -0.00000 -0.00004 0.00004 0.00000 2.72478 R5 2.90055 0.00000 0.00000 -0.00000 -0.00000 2.90055 R6 2.07008 0.00000 -0.00000 0.00000 0.00000 2.07008 R7 2.07061 -0.00000 -0.00001 0.00000 -0.00000 2.07061 R8 2.88039 0.00002 0.00005 -0.00003 0.00002 2.88041 R9 2.07158 0.00000 -0.00000 0.00001 0.00001 2.07159 R10 2.07144 -0.00000 0.00001 -0.00001 -0.00000 2.07144 R11 2.86479 -0.00001 -0.00006 0.00004 -0.00002 2.86477 R12 2.86758 0.00000 -0.00004 0.00004 -0.00000 2.86758 R13 3.06085 0.00000 0.00014 -0.00006 0.00008 3.06093 R14 2.06754 -0.00000 -0.00001 0.00001 -0.00000 2.06754 R15 2.06843 0.00000 0.00002 -0.00001 0.00000 2.06844 R16 2.06276 0.00000 -0.00001 0.00002 0.00001 2.06277 R17 2.06692 0.00000 0.00000 0.00000 0.00001 2.06693 R18 2.06708 -0.00001 -0.00004 0.00002 -0.00001 2.06706 R19 2.06899 -0.00000 0.00001 -0.00002 -0.00001 2.06898 R20 1.85556 0.00001 0.00003 -0.00003 0.00000 1.85556 R21 1.85521 -0.00002 -0.00005 0.00003 -0.00002 1.85520 R22 2.07263 -0.00000 0.00001 -0.00001 -0.00000 2.07263 R23 2.07095 -0.00000 -0.00000 0.00000 -0.00000 2.07095 R24 2.06962 0.00000 0.00000 -0.00000 -0.00000 2.06962 R25 2.07291 -0.00000 0.00000 -0.00000 0.00000 2.07292 R26 2.06773 0.00000 0.00000 -0.00000 0.00000 2.06773 R27 2.07074 0.00000 -0.00000 0.00000 0.00000 2.07075 R28 1.83548 -0.00001 -0.00001 -0.00001 -0.00002 1.83546 A1 1.90858 0.00000 0.00003 -0.00000 0.00003 1.90860 A2 1.96791 -0.00000 -0.00001 0.00000 -0.00001 1.96790 A3 1.83366 -0.00000 -0.00004 0.00004 0.00000 1.83367 A4 1.92458 0.00000 0.00002 -0.00001 0.00000 1.92459 A5 1.90993 -0.00000 0.00001 -0.00004 -0.00002 1.90991 A6 1.91669 0.00000 -0.00001 0.00000 -0.00001 1.91668 A7 1.98627 0.00000 -0.00001 0.00001 0.00000 1.98628 A8 1.86843 0.00000 0.00003 -0.00002 0.00001 1.86844 A9 1.89508 -0.00000 0.00000 0.00001 0.00001 1.89509 A10 1.91227 -0.00000 -0.00002 -0.00001 -0.00003 1.91224 A11 1.92734 0.00000 -0.00002 -0.00001 -0.00002 1.92732 A12 1.87009 0.00000 0.00001 0.00001 0.00002 1.87012 A13 2.04048 -0.00001 0.00003 -0.00003 -0.00000 2.04048 A14 1.93481 0.00000 -0.00002 0.00003 0.00002 1.93483 A15 1.90335 -0.00000 -0.00005 0.00002 -0.00002 1.90333 A16 1.88887 0.00001 0.00006 -0.00005 0.00001 1.88888 A17 1.83928 0.00000 0.00001 -0.00002 -0.00000 1.83928 A18 1.84518 -0.00000 -0.00004 0.00004 0.00000 1.84518 A19 2.02895 -0.00001 0.00003 -0.00001 0.00002 2.02897 A20 1.97824 0.00001 0.00006 -0.00007 -0.00001 1.97823 A21 1.80220 0.00001 0.00006 -0.00004 0.00002 1.80222 A22 1.98485 -0.00000 -0.00009 0.00004 -0.00005 1.98481 A23 1.78739 0.00000 -0.00004 0.00005 0.00001 1.78739 A24 1.85003 -0.00001 -0.00002 0.00004 0.00002 1.85005 A25 1.94462 -0.00000 -0.00003 0.00003 0.00000 1.94462 A26 1.88148 -0.00000 0.00002 -0.00004 -0.00003 1.88145 A27 1.95752 -0.00000 0.00002 -0.00001 0.00001 1.95753 A28 1.87954 0.00000 -0.00002 0.00004 0.00002 1.87957 A29 1.90827 0.00000 0.00001 0.00001 0.00002 1.90829 A30 1.88980 0.00000 -0.00000 -0.00003 -0.00003 1.88977 A31 1.95050 0.00000 0.00001 0.00001 0.00003 1.95053 A32 1.95414 -0.00000 0.00001 -0.00002 -0.00001 1.95413 A33 1.88300 -0.00000 -0.00003 -0.00000 -0.00004 1.88297 A34 1.91117 -0.00000 0.00003 -0.00000 0.00002 1.91120 A35 1.88065 0.00000 -0.00001 0.00000 -0.00001 1.88065 A36 1.88139 -0.00000 -0.00002 0.00001 -0.00000 1.88139 A37 1.96027 0.00001 0.00007 -0.00002 0.00005 1.96032 A38 1.95496 -0.00001 -0.00006 0.00002 -0.00003 1.95493 A39 1.87108 -0.00001 -0.00005 -0.00001 -0.00006 1.87102 A40 1.92610 -0.00000 0.00001 -0.00001 0.00000 1.92611 A41 1.94376 -0.00000 0.00000 -0.00000 -0.00000 1.94376 A42 1.92769 -0.00000 0.00002 -0.00002 -0.00000 1.92769 A43 1.88157 0.00000 -0.00002 0.00002 0.00000 1.88157 A44 1.88892 -0.00000 -0.00000 0.00000 -0.00000 1.88892 A45 1.89421 0.00000 -0.00000 0.00000 0.00000 1.89421 A46 1.92066 0.00000 -0.00001 0.00002 0.00000 1.92067 A47 1.94575 -0.00000 0.00000 -0.00001 -0.00000 1.94575 A48 1.94169 -0.00000 0.00002 -0.00003 -0.00001 1.94168 A49 1.87930 0.00000 -0.00000 0.00000 0.00000 1.87930 A50 1.87947 0.00000 0.00001 0.00000 0.00001 1.87947 A51 1.89463 0.00000 -0.00001 0.00001 0.00000 1.89463 A52 1.87343 -0.00001 -0.00007 0.00005 -0.00002 1.87341 D1 -3.04924 0.00001 0.00023 -0.00004 0.00019 -3.04905 D2 -0.93373 0.00000 0.00022 -0.00006 0.00017 -0.93356 D3 1.07987 0.00000 0.00025 -0.00005 0.00021 1.08008 D4 1.08617 0.00000 0.00019 -0.00002 0.00017 1.08634 D5 -3.08151 -0.00000 0.00018 -0.00004 0.00014 -3.08136 D6 -1.06790 0.00000 0.00021 -0.00003 0.00018 -1.06772 D7 -1.00083 0.00000 0.00024 -0.00006 0.00018 -1.00065 D8 1.11467 0.00000 0.00023 -0.00008 0.00015 1.11483 D9 3.12828 0.00000 0.00026 -0.00007 0.00019 3.12847 D10 3.09013 -0.00000 0.00009 -0.00001 0.00008 3.09021 D11 -1.10393 0.00000 0.00008 0.00001 0.00009 -1.10384 D12 1.00217 0.00000 0.00008 0.00000 0.00009 1.00226 D13 -1.01976 -0.00000 0.00011 -0.00002 0.00010 -1.01966 D14 1.06937 -0.00000 0.00010 0.00001 0.00010 1.06947 D15 -3.10771 -0.00000 0.00010 -0.00000 0.00010 -3.10761 D16 1.09034 0.00000 0.00012 -0.00004 0.00008 1.09042 D17 -3.10372 0.00000 0.00010 -0.00002 0.00008 -3.10363 D18 -0.99761 0.00000 0.00011 -0.00003 0.00008 -0.99753 D19 3.10744 0.00000 0.00026 -0.00009 0.00017 3.10761 D20 -1.09177 0.00000 0.00025 -0.00008 0.00017 -1.09159 D21 1.02585 0.00000 0.00025 -0.00009 0.00016 1.02601 D22 0.96861 -0.00000 0.00021 -0.00008 0.00014 0.96875 D23 3.05259 -0.00000 0.00021 -0.00007 0.00014 3.05273 D24 -1.11298 -0.00000 0.00020 -0.00008 0.00013 -1.11286 D25 -1.13744 -0.00000 0.00019 -0.00003 0.00017 -1.13728 D26 0.94653 0.00000 0.00019 -0.00002 0.00017 0.94670 D27 3.06415 -0.00000 0.00018 -0.00002 0.00016 3.06431 D28 3.11453 -0.00000 0.00014 0.00004 0.00018 3.11471 D29 -1.12117 -0.00000 0.00016 0.00004 0.00020 -1.12097 D30 0.99372 0.00000 0.00018 0.00000 0.00019 0.99390 D31 3.06405 -0.00000 0.00014 0.00004 0.00018 3.06423 D32 -1.04343 0.00000 0.00022 -0.00002 0.00021 -1.04322 D33 0.98113 0.00000 0.00014 0.00006 0.00020 0.98133 D34 0.97317 -0.00000 0.00011 0.00006 0.00018 0.97335 D35 -3.13431 0.00000 0.00020 0.00001 0.00020 -3.13410 D36 -1.10975 0.00000 0.00011 0.00009 0.00020 -1.10955 D37 -1.08272 -0.00000 0.00013 0.00006 0.00018 -1.08253 D38 1.09299 0.00000 0.00021 -0.00000 0.00021 1.09320 D39 3.11755 0.00000 0.00012 0.00008 0.00021 3.11775 D40 -0.82842 0.00001 0.00103 -0.00003 0.00101 -0.82741 D41 3.10656 0.00001 0.00108 -0.00001 0.00107 3.10763 D42 1.11319 0.00001 0.00104 -0.00000 0.00104 1.11423 D43 -3.02715 0.00000 0.00099 -0.00001 0.00098 -3.02617 D44 0.90783 0.00001 0.00103 0.00001 0.00104 0.90887 D45 -1.08553 0.00001 0.00099 0.00002 0.00101 -1.08453 D46 1.28847 -0.00000 0.00100 -0.00003 0.00097 1.28944 D47 -1.05974 0.00000 0.00105 -0.00001 0.00104 -1.05870 D48 -3.05310 0.00000 0.00101 -0.00001 0.00100 -3.05210 D49 -3.13263 0.00000 0.00021 -0.00002 0.00019 -3.13243 D50 -1.07393 0.00000 0.00018 0.00003 0.00020 -1.07373 D51 1.00484 0.00000 0.00020 -0.00005 0.00016 1.00500 D52 -0.78736 0.00000 0.00024 -0.00009 0.00015 -0.78721 D53 1.27134 0.00000 0.00020 -0.00004 0.00016 1.27150 D54 -2.93307 0.00000 0.00023 -0.00011 0.00011 -2.93296 D55 1.20037 -0.00001 0.00015 0.00001 0.00016 1.20053 D56 -3.02412 -0.00000 0.00011 0.00005 0.00017 -3.02395 D57 -0.94534 -0.00001 0.00014 -0.00002 0.00012 -0.94523 D58 -2.99620 -0.00000 0.00072 -0.00005 0.00068 -2.99552 D59 -0.84481 -0.00000 0.00078 -0.00005 0.00072 -0.84409 D60 1.22260 -0.00001 0.00074 -0.00005 0.00069 1.22329 D61 0.91832 0.00000 0.00071 -0.00000 0.00070 0.91902 D62 3.06971 0.00000 0.00076 -0.00001 0.00075 3.07046 D63 -1.14607 0.00000 0.00073 -0.00001 0.00072 -1.14535 D64 -1.03170 0.00000 0.00081 -0.00011 0.00071 -1.03099 D65 1.11969 0.00001 0.00087 -0.00012 0.00075 1.12044 D66 -3.09608 0.00000 0.00083 -0.00011 0.00072 -3.09536 D67 1.15991 0.00002 0.00153 0.00007 0.00160 1.16151 D68 -3.01638 0.00001 0.00149 0.00005 0.00154 -3.01484 D69 -3.00899 0.00001 0.00158 0.00006 0.00164 -3.00735 D70 -0.90209 0.00000 0.00153 0.00004 0.00157 -0.90051 D71 -0.92422 0.00000 0.00145 0.00015 0.00159 -0.92262 D72 1.18268 -0.00000 0.00140 0.00013 0.00153 1.18421 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004132 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-9.501950D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003078 -0.053802 -0.063843 2 6 0 0.016888 -0.022131 1.478846 3 6 0 1.426690 -0.012579 2.085720 4 6 0 1.524706 0.123419 3.600720 5 6 0 0.682712 1.214691 4.231863 6 1 0 0.819865 1.248065 5.316814 7 1 0 1.017974 2.173744 3.824551 8 1 0 -0.378740 1.098769 4.005124 9 6 0 2.950639 0.076642 4.117642 10 1 0 2.984579 0.028302 5.209816 11 1 0 3.510820 -0.763603 3.697312 12 1 0 3.450790 1.000269 3.808653 13 8 0 0.809168 -1.225219 4.141869 14 1 0 1.316983 -2.034058 3.913674 15 1 0 0.698929 -1.217183 5.117355 16 1 0 1.987288 -0.905228 1.784643 17 1 0 1.984896 0.839376 1.680580 18 1 0 -0.521005 0.881214 1.786456 19 1 0 -0.553768 -0.880384 1.850801 20 6 0 -1.444203 0.072903 -0.562703 21 1 0 -1.468575 0.104845 -1.658755 22 1 0 -2.054223 -0.777871 -0.238583 23 1 0 -1.900633 0.993183 -0.182948 24 6 0 0.655006 -1.321022 -0.638016 25 1 0 0.590272 -1.314057 -1.733022 26 1 0 1.713501 -1.384589 -0.368177 27 1 0 0.149108 -2.224855 -0.280369 28 8 0 0.753648 1.108689 -0.469202 29 1 0 0.786856 1.107786 -1.439916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543075 0.000000 3 C 2.578563 1.534904 0.000000 4 C 3.971873 2.607116 1.524247 0.000000 5 C 4.530349 3.090656 2.581788 1.515972 0.000000 6 H 5.595843 4.121671 3.520999 2.169472 1.094095 7 H 4.594734 3.365468 2.823224 2.123843 1.094571 8 H 4.246256 2.791956 2.859858 2.176685 1.091572 9 C 5.117611 3.947138 2.541474 1.517459 2.540018 10 H 6.058677 4.767586 3.491227 2.174734 2.768123 11 H 5.191758 4.204633 2.739501 2.177335 3.492504 12 H 5.290935 4.273755 2.844528 2.126476 2.808440 13 O 4.439596 3.027676 2.465680 1.619772 2.444842 14 H 4.633401 3.415625 2.727605 2.189931 3.325345 15 H 5.355602 3.889997 3.342382 2.186161 2.588121 16 H 2.842343 2.180791 1.096238 2.137810 3.490682 17 H 2.787181 2.157765 1.096157 2.100311 2.888873 18 H 2.138345 1.095438 2.163779 2.837383 2.745935 19 H 2.158512 1.095717 2.174968 2.896531 3.404068 20 C 1.536079 2.512318 3.906850 5.113811 5.367989 21 H 2.175931 3.473796 4.734705 6.051624 6.368608 22 H 2.187990 2.794674 4.254975 5.325533 5.607673 23 H 2.175886 2.733003 4.150842 5.177411 5.119892 24 C 1.536402 2.564257 3.118694 4.561762 5.490567 25 H 2.172372 3.509122 4.120222 5.602527 6.479426 26 H 2.188415 2.854169 2.826000 4.249926 5.383228 27 H 2.186705 2.822111 3.482062 4.740201 5.698723 28 O 1.441893 2.369907 2.870166 4.257882 4.702795 29 H 1.963969 3.223156 3.754293 5.188585 5.673743 6 7 8 9 10 6 H 0.000000 7 H 1.767194 0.000000 8 H 1.783108 1.771719 0.000000 9 C 2.711170 2.866868 3.484562 0.000000 10 H 2.487018 3.223262 3.729491 1.093770 0.000000 11 H 3.729723 3.854669 4.323408 1.093843 1.786536 12 H 3.042650 2.701090 3.835832 1.094857 1.767860 13 O 2.738201 3.420123 2.613570 2.506258 2.728414 14 H 3.603923 4.219354 3.563489 2.676843 2.951980 15 H 2.476258 3.643009 2.786048 2.782733 2.604607 16 H 4.298346 3.818490 3.813742 2.708321 3.687530 17 H 3.840120 2.704087 3.325292 2.730145 3.756689 18 H 3.794198 2.862328 2.233844 4.258412 4.973527 19 H 4.293065 3.961535 2.930663 4.281978 4.962720 20 C 6.409035 5.451958 4.801318 6.420302 7.275856 21 H 7.429836 6.366310 5.852789 7.273032 8.186189 22 H 6.574742 5.887230 4.933362 6.689957 7.464884 23 H 6.141128 5.096277 4.457269 6.547515 7.340177 24 C 6.487479 5.679757 5.336925 5.462571 6.437758 25 H 7.504490 6.575280 6.299764 6.460313 7.465764 26 H 6.328394 5.542965 5.447045 4.877323 5.892869 27 H 6.621143 6.078895 5.448903 5.699821 6.577137 28 O 5.788073 4.431763 4.615408 5.189511 6.196413 29 H 6.758267 5.376272 5.568407 6.052410 7.086199 11 12 13 14 15 11 H 0.000000 12 H 1.768401 0.000000 13 O 2.776625 3.470158 0.000000 14 H 2.544364 3.710970 0.981922 0.000000 15 H 3.182607 3.768624 0.981728 1.580545 0.000000 16 H 2.449390 3.141556 2.654595 2.501268 3.586663 17 H 2.994193 2.589097 3.420940 3.699924 4.206491 18 H 4.755250 4.458543 3.428468 4.049947 4.121456 19 H 4.465884 4.838029 2.688029 3.014320 3.514692 20 C 6.587847 6.627950 5.375481 5.665809 6.206480 21 H 7.364511 7.409080 6.372159 6.586820 7.236124 22 H 6.816243 7.060245 5.252379 5.494022 6.038122 23 H 6.886693 6.676125 5.564923 6.024912 6.303702 24 C 5.221251 5.742618 4.783330 4.654516 5.756475 25 H 6.190406 6.651979 5.879639 5.738614 6.851923 26 H 4.488227 5.113866 4.602579 4.348941 5.581079 27 H 5.409095 6.166249 4.581608 4.357790 5.518435 28 O 5.335477 5.058297 5.168384 5.422529 6.051636 29 H 6.108453 5.886899 6.049772 6.230021 6.957803 16 17 18 19 20 16 H 0.000000 17 H 1.747706 0.000000 18 H 3.079433 2.508485 0.000000 19 H 2.542038 3.071053 1.763077 0.000000 20 C 4.271054 4.168756 2.650322 2.743470 0.000000 21 H 4.981989 4.859748 3.656516 3.758261 1.096788 22 H 4.521445 4.755329 3.033826 2.574373 1.095898 23 H 4.753031 4.312045 2.407169 3.075781 1.095198 24 C 2.795914 3.436832 3.480072 2.801697 2.520987 25 H 3.806935 4.270238 4.294284 3.786910 2.726242 26 H 2.222471 3.035964 3.843087 3.212257 3.483277 27 H 3.063428 4.074917 3.790577 2.616012 2.810346 28 O 3.264590 2.492000 2.600861 3.323878 2.431491 29 H 3.986357 3.353333 3.488741 4.071721 2.611152 21 22 23 24 25 21 H 0.000000 22 H 1.771739 0.000000 23 H 1.775901 1.778572 0.000000 24 C 2.754014 2.791859 3.477631 0.000000 25 H 2.501529 3.084509 3.732385 1.096940 0.000000 26 H 3.742941 3.818461 4.330135 1.094197 1.769017 27 H 3.153465 2.636318 3.816634 1.095791 1.770418 28 O 2.713119 3.390639 2.672170 2.437565 2.737450 29 H 2.478054 3.615333 2.969124 2.561159 2.447423 26 27 28 29 26 H 0.000000 27 H 1.777944 0.000000 28 O 2.673567 3.393176 0.000000 29 H 2.866920 3.585774 0.971283 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022481 0.002215 0.015257 2 6 0 0.582680 0.466476 -0.288907 3 6 0 -0.500507 -0.443837 0.306043 4 6 0 -1.947504 0.004696 0.137681 5 6 0 -2.244712 1.451977 0.477119 6 1 0 -3.304412 1.685613 0.337501 7 1 0 -2.007335 1.603106 1.534898 8 1 0 -1.641126 2.145245 -0.111602 9 6 0 -2.951955 -0.976093 0.713710 10 1 0 -3.978861 -0.705474 0.451867 11 1 0 -2.751693 -2.002510 0.392999 12 1 0 -2.866004 -0.943613 1.804705 13 8 0 -2.162083 -0.027521 -1.467492 14 1 0 -2.121750 -0.938841 -1.830865 15 1 0 -3.028503 0.351840 -1.730536 16 1 0 -0.410282 -1.464311 -0.084125 17 1 0 -0.345201 -0.524769 1.388119 18 1 0 0.477827 1.477181 0.120317 19 1 0 0.462922 0.543748 -1.375316 20 6 0 3.016508 1.049323 -0.509161 21 1 0 4.043803 0.761014 -0.255220 22 1 0 2.955566 1.147153 -1.598982 23 1 0 2.814290 2.027517 -0.060047 24 6 0 2.339959 -1.378153 -0.579994 25 1 0 3.381602 -1.648653 -0.367658 26 1 0 1.700742 -2.155990 -0.151464 27 1 0 2.210520 -1.380751 -1.668110 28 8 0 2.101406 -0.055870 1.453817 29 1 0 2.991606 -0.369996 1.682420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2353467 0.6131549 0.6105067 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7675411820 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000092 -0.000022 0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1517 237. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1721 678. Error on total polarization charges = 0.00771 SCF Done: E(RB3LYP) = -466.554050784 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000002994 -0.000004766 -0.000000393 2 6 0.000001254 -0.000001336 -0.000000173 3 6 -0.000000543 0.000001653 -0.000007116 4 6 -0.000003212 -0.000000273 0.000004077 5 6 0.000005168 0.000006000 0.000000971 6 1 0.000002937 0.000005746 -0.000004998 7 1 0.000002553 0.000004727 -0.000007238 8 1 0.000001875 0.000004791 -0.000002437 9 6 0.000003729 0.000004970 -0.000000011 10 1 0.000003249 0.000005233 -0.000001265 11 1 -0.000001091 0.000008120 -0.000000029 12 1 0.000000694 0.000001824 -0.000004711 13 8 0.000000214 0.000012766 0.000002721 14 1 0.000008915 -0.000003387 0.000007666 15 1 0.000001211 0.000008483 -0.000001950 16 1 -0.000003810 -0.000001837 -0.000001400 17 1 0.000000416 -0.000000524 -0.000003613 18 1 0.000000717 0.000001043 -0.000002395 19 1 0.000000643 0.000000642 0.000001876 20 6 -0.000004508 -0.000004489 0.000001105 21 1 -0.000002016 -0.000006622 0.000002249 22 1 -0.000001931 -0.000003311 0.000003843 23 1 -0.000001333 -0.000003425 0.000000016 24 6 -0.000000459 -0.000006461 0.000002689 25 1 -0.000003552 -0.000007487 0.000003566 26 1 -0.000002012 -0.000004806 0.000002647 27 1 -0.000003048 -0.000004002 0.000005769 28 8 -0.000000547 -0.000004657 0.000001956 29 1 -0.000002518 -0.000008617 -0.000003422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012766 RMS 0.000004086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009518 RMS 0.000001856 Search for a local minimum. Step number 13 out of a maximum of 162 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 10 11 12 13 DE= -1.20D-07 DEPred=-9.50D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.50D-03 DXMaxT set to 4.24D-01 ITU= 0 -1 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00230 0.00239 0.00246 0.00275 Eigenvalues --- 0.00319 0.00354 0.00384 0.00818 0.02286 Eigenvalues --- 0.03097 0.03295 0.03622 0.04368 0.04620 Eigenvalues --- 0.04771 0.05212 0.05256 0.05364 0.05430 Eigenvalues --- 0.05537 0.05557 0.05791 0.05841 0.06044 Eigenvalues --- 0.06629 0.06980 0.07316 0.08377 0.09213 Eigenvalues --- 0.11381 0.12534 0.13192 0.14803 0.15659 Eigenvalues --- 0.15812 0.15876 0.15965 0.15986 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16014 0.16064 Eigenvalues --- 0.16131 0.16241 0.16450 0.16559 0.16613 Eigenvalues --- 0.16870 0.18509 0.24362 0.25449 0.28021 Eigenvalues --- 0.28504 0.28536 0.28630 0.29187 0.29611 Eigenvalues --- 0.33234 0.33740 0.34669 0.34738 0.34802 Eigenvalues --- 0.34810 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34820 0.34836 0.34871 0.34890 Eigenvalues --- 0.35063 0.35255 0.36831 0.40262 0.40565 Eigenvalues --- 0.45784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.60880922D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34131 -0.26318 0.01021 -0.10409 0.01576 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049528 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91599 -0.00001 -0.00001 -0.00001 -0.00002 2.91597 R2 2.90277 0.00000 -0.00001 0.00001 0.00000 2.90277 R3 2.90338 -0.00000 0.00000 -0.00000 0.00000 2.90338 R4 2.72478 -0.00000 -0.00000 0.00000 0.00000 2.72479 R5 2.90055 -0.00000 -0.00001 -0.00001 -0.00001 2.90053 R6 2.07008 0.00000 0.00000 -0.00000 0.00000 2.07008 R7 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 R8 2.88041 0.00001 0.00001 0.00001 0.00002 2.88043 R9 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 R10 2.07144 0.00000 0.00000 0.00000 0.00000 2.07144 R11 2.86477 -0.00000 -0.00001 0.00001 -0.00001 2.86476 R12 2.86758 -0.00000 -0.00001 0.00001 0.00000 2.86759 R13 3.06093 -0.00000 0.00000 -0.00003 -0.00003 3.06090 R14 2.06754 -0.00000 -0.00000 -0.00000 -0.00000 2.06754 R15 2.06844 0.00000 0.00000 -0.00000 0.00000 2.06844 R16 2.06277 0.00000 0.00000 0.00000 0.00001 2.06278 R17 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R18 2.06706 -0.00001 -0.00001 0.00000 -0.00001 2.06705 R19 2.06898 -0.00000 -0.00000 -0.00001 -0.00001 2.06897 R20 1.85556 0.00001 0.00001 0.00001 0.00002 1.85558 R21 1.85520 -0.00000 -0.00001 0.00001 0.00000 1.85520 R22 2.07263 -0.00000 0.00000 -0.00000 -0.00000 2.07263 R23 2.07095 -0.00000 -0.00000 0.00000 -0.00000 2.07095 R24 2.06962 0.00000 0.00000 -0.00000 0.00000 2.06962 R25 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07291 R26 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R27 2.07075 0.00000 -0.00000 0.00000 0.00000 2.07075 R28 1.83546 0.00000 -0.00000 0.00001 0.00000 1.83546 A1 1.90860 0.00000 0.00001 -0.00000 0.00001 1.90862 A2 1.96790 -0.00000 -0.00000 -0.00001 -0.00002 1.96789 A3 1.83367 -0.00000 0.00000 -0.00002 -0.00002 1.83365 A4 1.92459 0.00000 0.00000 0.00002 0.00002 1.92461 A5 1.90991 0.00000 -0.00001 0.00001 0.00000 1.90991 A6 1.91668 0.00000 -0.00001 0.00001 -0.00000 1.91668 A7 1.98628 -0.00000 0.00000 -0.00002 -0.00001 1.98626 A8 1.86844 -0.00000 0.00001 -0.00002 -0.00001 1.86844 A9 1.89509 0.00000 0.00001 0.00000 0.00001 1.89510 A10 1.91224 -0.00000 -0.00002 0.00001 -0.00001 1.91223 A11 1.92732 0.00000 -0.00001 0.00001 0.00000 1.92732 A12 1.87012 0.00000 0.00001 0.00001 0.00002 1.87013 A13 2.04048 -0.00000 -0.00001 0.00000 -0.00001 2.04047 A14 1.93483 -0.00000 0.00001 -0.00002 -0.00001 1.93482 A15 1.90333 -0.00000 -0.00000 0.00001 0.00000 1.90333 A16 1.88888 0.00000 -0.00000 -0.00001 -0.00001 1.88888 A17 1.83928 0.00000 0.00001 0.00000 0.00001 1.83929 A18 1.84518 0.00000 -0.00001 0.00002 0.00001 1.84519 A19 2.02897 -0.00000 0.00001 -0.00000 0.00001 2.02898 A20 1.97823 0.00000 -0.00001 -0.00000 -0.00001 1.97823 A21 1.80222 0.00000 0.00001 -0.00001 -0.00000 1.80222 A22 1.98481 -0.00000 -0.00003 -0.00000 -0.00003 1.98478 A23 1.78739 0.00000 0.00000 0.00002 0.00002 1.78742 A24 1.85005 -0.00000 0.00002 0.00000 0.00002 1.85007 A25 1.94462 -0.00000 -0.00000 0.00000 -0.00000 1.94462 A26 1.88145 -0.00000 -0.00000 -0.00001 -0.00002 1.88143 A27 1.95753 -0.00000 0.00000 -0.00000 0.00000 1.95753 A28 1.87957 0.00000 0.00001 0.00001 0.00002 1.87959 A29 1.90829 0.00000 0.00002 -0.00000 0.00001 1.90830 A30 1.88977 0.00000 -0.00002 0.00000 -0.00002 1.88976 A31 1.95053 0.00000 0.00001 0.00001 0.00001 1.95055 A32 1.95413 -0.00000 -0.00001 -0.00000 -0.00001 1.95411 A33 1.88297 -0.00000 -0.00002 0.00000 -0.00002 1.88295 A34 1.91120 -0.00000 0.00001 -0.00001 0.00001 1.91121 A35 1.88065 0.00000 -0.00000 0.00001 0.00000 1.88065 A36 1.88139 -0.00000 0.00000 -0.00001 -0.00000 1.88139 A37 1.96032 0.00000 0.00006 -0.00003 0.00003 1.96035 A38 1.95493 -0.00000 -0.00000 0.00000 -0.00000 1.95493 A39 1.87102 -0.00000 -0.00002 0.00000 -0.00001 1.87101 A40 1.92611 -0.00000 0.00000 -0.00001 -0.00001 1.92610 A41 1.94376 0.00000 -0.00000 0.00001 0.00001 1.94376 A42 1.92769 -0.00000 0.00000 -0.00001 -0.00001 1.92768 A43 1.88157 0.00000 -0.00000 0.00001 0.00000 1.88158 A44 1.88892 0.00000 -0.00000 0.00000 0.00000 1.88892 A45 1.89421 -0.00000 0.00000 -0.00000 0.00000 1.89421 A46 1.92067 -0.00000 -0.00000 -0.00000 -0.00000 1.92067 A47 1.94575 -0.00000 0.00000 -0.00001 -0.00000 1.94575 A48 1.94168 -0.00000 -0.00000 -0.00001 -0.00001 1.94167 A49 1.87930 0.00000 -0.00000 0.00001 0.00000 1.87930 A50 1.87947 0.00000 0.00001 0.00000 0.00001 1.87948 A51 1.89463 0.00000 -0.00000 0.00001 0.00000 1.89463 A52 1.87341 -0.00000 -0.00002 -0.00000 -0.00002 1.87339 D1 -3.04905 0.00000 0.00018 -0.00001 0.00017 -3.04887 D2 -0.93356 0.00000 0.00017 -0.00002 0.00015 -0.93342 D3 1.08008 0.00000 0.00019 -0.00001 0.00017 1.08025 D4 1.08634 0.00000 0.00017 -0.00002 0.00015 1.08649 D5 -3.08136 -0.00000 0.00015 -0.00003 0.00012 -3.08124 D6 -1.06772 -0.00000 0.00017 -0.00002 0.00015 -1.06757 D7 -1.00065 0.00000 0.00018 -0.00000 0.00017 -1.00048 D8 1.11483 0.00000 0.00016 -0.00001 0.00015 1.11498 D9 3.12847 0.00000 0.00018 -0.00001 0.00017 3.12864 D10 3.09021 -0.00000 0.00006 -0.00009 -0.00003 3.09018 D11 -1.10384 -0.00000 0.00005 -0.00008 -0.00002 -1.10386 D12 1.00226 -0.00000 0.00005 -0.00008 -0.00002 1.00224 D13 -1.01966 -0.00000 0.00007 -0.00009 -0.00003 -1.01969 D14 1.06947 -0.00000 0.00006 -0.00008 -0.00002 1.06945 D15 -3.10761 -0.00000 0.00006 -0.00008 -0.00002 -3.10763 D16 1.09042 0.00000 0.00005 -0.00006 -0.00001 1.09040 D17 -3.10363 0.00000 0.00005 -0.00005 -0.00001 -3.10364 D18 -0.99753 0.00000 0.00005 -0.00005 -0.00001 -0.99754 D19 3.10761 0.00000 0.00005 0.00001 0.00006 3.10767 D20 -1.09159 0.00000 0.00005 0.00001 0.00006 -1.09153 D21 1.02601 0.00000 0.00005 0.00001 0.00006 1.02607 D22 0.96875 -0.00000 0.00003 0.00001 0.00004 0.96879 D23 3.05273 0.00000 0.00003 0.00001 0.00004 3.05277 D24 -1.11286 0.00000 0.00003 0.00001 0.00004 -1.11282 D25 -1.13728 -0.00000 0.00005 -0.00002 0.00003 -1.13725 D26 0.94670 -0.00000 0.00005 -0.00002 0.00003 0.94673 D27 3.06431 -0.00000 0.00004 -0.00002 0.00002 3.06433 D28 3.11471 -0.00000 0.00009 -0.00009 0.00000 3.11471 D29 -1.12097 -0.00000 0.00010 -0.00010 0.00001 -1.12096 D30 0.99390 0.00000 0.00010 -0.00006 0.00003 0.99393 D31 3.06423 -0.00000 0.00010 -0.00001 0.00009 3.06432 D32 -1.04322 0.00000 0.00010 -0.00003 0.00007 -1.04316 D33 0.98133 -0.00000 0.00009 -0.00002 0.00007 0.98140 D34 0.97335 0.00000 0.00009 0.00002 0.00011 0.97346 D35 -3.13410 0.00000 0.00009 -0.00000 0.00009 -3.13401 D36 -1.10955 0.00000 0.00009 0.00001 0.00010 -1.10945 D37 -1.08253 -0.00000 0.00010 -0.00001 0.00009 -1.08244 D38 1.09320 0.00000 0.00010 -0.00003 0.00007 1.09327 D39 3.11775 -0.00000 0.00010 -0.00002 0.00008 3.11783 D40 -0.82741 0.00000 0.00047 -0.00001 0.00046 -0.82695 D41 3.10763 0.00000 0.00051 -0.00000 0.00051 3.10814 D42 1.11423 0.00000 0.00049 0.00000 0.00049 1.11472 D43 -3.02617 0.00000 0.00047 0.00001 0.00048 -3.02569 D44 0.90887 0.00000 0.00051 0.00002 0.00053 0.90941 D45 -1.08453 0.00000 0.00048 0.00003 0.00051 -1.08401 D46 1.28944 -0.00000 0.00047 -0.00000 0.00047 1.28991 D47 -1.05870 0.00000 0.00051 0.00001 0.00052 -1.05818 D48 -3.05210 0.00000 0.00049 0.00001 0.00050 -3.05160 D49 -3.13243 -0.00000 0.00011 0.00006 0.00017 -3.13226 D50 -1.07373 0.00000 0.00011 0.00007 0.00018 -1.07355 D51 1.00500 -0.00000 0.00009 0.00007 0.00016 1.00515 D52 -0.78721 0.00000 0.00008 0.00006 0.00013 -0.78708 D53 1.27150 0.00000 0.00008 0.00006 0.00014 1.27164 D54 -2.93296 0.00000 0.00006 0.00006 0.00012 -2.93285 D55 1.20053 -0.00000 0.00009 0.00007 0.00015 1.20068 D56 -3.02395 -0.00000 0.00009 0.00007 0.00017 -3.02379 D57 -0.94523 -0.00000 0.00007 0.00007 0.00014 -0.94509 D58 -2.99552 -0.00000 0.00044 0.00002 0.00045 -2.99507 D59 -0.84409 -0.00000 0.00046 0.00001 0.00047 -0.84362 D60 1.22329 -0.00000 0.00045 0.00000 0.00045 1.22374 D61 0.91902 0.00000 0.00046 0.00002 0.00048 0.91951 D62 3.07046 0.00000 0.00048 0.00002 0.00050 3.07095 D63 -1.14535 0.00000 0.00047 0.00001 0.00048 -1.14487 D64 -1.03099 0.00000 0.00046 0.00000 0.00046 -1.03053 D65 1.12044 0.00000 0.00048 -0.00000 0.00047 1.12091 D66 -3.09536 0.00000 0.00047 -0.00001 0.00045 -3.09491 D67 1.16151 0.00001 0.00088 -0.00000 0.00088 1.16239 D68 -3.01484 0.00000 0.00090 -0.00002 0.00088 -3.01395 D69 -3.00735 0.00000 0.00090 -0.00000 0.00089 -3.00646 D70 -0.90051 0.00000 0.00091 -0.00001 0.00090 -0.89962 D71 -0.92262 0.00000 0.00088 0.00000 0.00088 -0.92174 D72 1.18421 -0.00000 0.00089 -0.00001 0.00089 1.18510 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002203 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-1.300239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003120 -0.053811 -0.063867 2 6 0 0.016905 -0.022019 1.478810 3 6 0 1.426698 -0.012663 2.085688 4 6 0 1.524716 0.123323 3.600698 5 6 0 0.682398 1.214303 4.231904 6 1 0 0.819711 1.247793 5.316830 7 1 0 1.017226 2.173454 3.824463 8 1 0 -0.379046 1.097964 4.005327 9 6 0 2.950690 0.077052 4.117557 10 1 0 2.984704 0.028228 5.209708 11 1 0 3.511287 -0.762700 3.696811 12 1 0 3.450337 1.001080 3.808966 13 8 0 0.809672 -1.225570 4.141823 14 1 0 1.318149 -2.034190 3.914284 15 1 0 0.698744 -1.217255 5.117229 16 1 0 1.987159 -0.905404 1.784626 17 1 0 1.985034 0.839204 1.680542 18 1 0 -0.520814 0.881460 1.786331 19 1 0 -0.553907 -0.880138 1.850833 20 6 0 -1.444101 0.073354 -0.562790 21 1 0 -1.468412 0.105241 -1.658843 22 1 0 -2.054427 -0.777189 -0.238644 23 1 0 -1.900225 0.993816 -0.183108 24 6 0 0.654656 -1.321297 -0.637900 25 1 0 0.590013 -1.314383 -1.732911 26 1 0 1.713107 -1.385209 -0.367967 27 1 0 0.148412 -2.224925 -0.280225 28 8 0 0.754107 1.108394 -0.469277 29 1 0 0.787338 1.107403 -1.439992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543066 0.000000 3 C 2.578537 1.534896 0.000000 4 C 3.971859 2.607111 1.524255 0.000000 5 C 4.530252 3.090454 2.581797 1.515968 0.000000 6 H 5.595792 4.121567 3.521003 2.169464 1.094093 7 H 4.594369 3.364941 2.823139 2.123830 1.094572 8 H 4.246290 2.791851 2.859934 2.176686 1.091575 9 C 5.117577 3.947138 2.541475 1.517461 2.539993 10 H 6.058644 4.767595 3.491212 2.174747 2.768301 11 H 5.191575 4.204622 2.739303 2.177324 3.492490 12 H 5.291023 4.273735 2.844727 2.126463 2.808171 13 O 4.439748 3.027978 2.465675 1.619758 2.444850 14 H 4.634316 3.416666 2.728024 2.189947 3.325323 15 H 5.355487 3.889934 3.342334 2.186149 2.587767 16 H 2.842279 2.180779 1.096239 2.137814 3.490664 17 H 2.787188 2.157761 1.096157 2.100328 2.889120 18 H 2.138333 1.095438 2.163764 2.837409 2.745785 19 H 2.158511 1.095717 2.174964 2.896487 3.403621 20 C 1.536081 2.512322 3.906830 5.113805 5.367761 21 H 2.175926 3.473792 4.734668 6.051604 6.368431 22 H 2.187996 2.794699 4.255027 5.325573 5.607321 23 H 2.175882 2.732998 4.150765 5.177370 5.119657 24 C 1.536402 2.564237 3.118734 4.561759 5.490449 25 H 2.172370 3.509103 4.120220 5.602503 6.479337 26 H 2.188413 2.854115 2.826010 4.249877 5.383181 27 H 2.186700 2.822107 3.482192 4.740257 5.698486 28 O 1.441895 2.369883 2.870016 4.257804 4.702921 29 H 1.963959 3.223130 3.754164 5.188515 5.673875 6 7 8 9 10 6 H 0.000000 7 H 1.767207 0.000000 8 H 1.783117 1.771712 0.000000 9 C 2.711082 2.866895 3.484538 0.000000 10 H 2.487169 3.223642 3.729569 1.093771 0.000000 11 H 3.729763 3.854561 4.323419 1.093838 1.786538 12 H 3.042156 2.700876 3.835638 1.094852 1.767861 13 O 2.738296 3.420110 2.613521 2.506266 2.728214 14 H 3.603747 4.219347 3.563587 2.676538 2.951119 15 H 2.476072 3.642743 2.785353 2.783134 2.604879 16 H 4.298332 3.818517 3.813650 2.708538 3.687540 17 H 3.840249 2.704306 3.325727 2.729911 3.756600 18 H 3.794158 2.861608 2.234036 4.258290 4.973548 19 H 4.292791 3.960820 2.930070 4.282109 4.962756 20 C 6.408906 5.451287 4.801235 6.420269 7.275856 21 H 7.429734 6.365732 5.852781 7.272968 8.186158 22 H 6.574535 5.886440 4.932990 6.690098 7.464991 23 H 6.140999 5.095457 4.457333 6.547332 7.340120 24 C 6.487394 5.679562 5.336752 5.462740 6.437769 25 H 7.504422 6.575098 6.299672 6.460407 7.465729 26 H 6.328331 5.542995 5.446922 4.877473 5.892812 27 H 6.620984 6.078571 5.448464 5.700206 6.577280 28 O 5.788157 4.431679 4.615867 5.189189 6.196224 29 H 6.758358 5.376225 5.568846 6.052113 7.086011 11 12 13 14 15 11 H 0.000000 12 H 1.768393 0.000000 13 O 2.776870 3.470139 0.000000 14 H 2.544373 3.710819 0.981932 0.000000 15 H 3.183490 3.768796 0.981729 1.580545 0.000000 16 H 2.449444 3.142215 2.654309 2.501434 3.586573 17 H 2.993474 2.589113 3.420917 3.700099 4.206469 18 H 4.755107 4.458184 3.429010 4.051047 4.121505 19 H 4.466233 4.838102 2.688365 3.015669 3.514559 20 C 6.587796 6.627853 5.375879 5.667094 6.206453 21 H 7.364357 7.409018 6.372476 6.588007 7.236070 22 H 6.816538 7.060298 5.252866 5.495556 6.038127 23 H 6.886478 6.675718 5.565450 6.026224 6.303732 24 C 5.221311 5.743159 4.783194 4.655193 5.756238 25 H 6.190321 6.652459 5.879509 5.739260 6.851691 26 H 4.488139 5.114597 4.602161 4.349120 5.580727 27 H 5.409606 6.166951 4.581537 4.358734 5.518221 28 O 5.334728 5.058115 5.168434 5.423060 6.051508 29 H 6.107694 5.886801 6.049786 6.230541 6.957660 16 17 18 19 20 16 H 0.000000 17 H 1.747712 0.000000 18 H 3.079418 2.508436 0.000000 19 H 2.542055 3.071052 1.763089 0.000000 20 C 4.271051 4.168696 2.650257 2.743568 0.000000 21 H 4.981954 4.859679 3.656457 3.758340 1.096787 22 H 4.521558 4.755339 3.033744 2.574504 1.095898 23 H 4.752975 4.311883 2.407091 3.075904 1.095198 24 C 2.795920 3.436982 3.480052 2.801613 2.521006 25 H 3.806882 4.270325 4.294266 3.786864 2.726282 26 H 2.222381 3.036173 3.843070 3.212090 3.483291 27 H 3.063615 4.075129 3.790533 2.615934 2.810342 28 O 3.264335 2.491859 2.600902 3.323864 2.431496 29 H 3.986117 3.353228 3.488764 4.071706 2.611141 21 22 23 24 25 21 H 0.000000 22 H 1.771740 0.000000 23 H 1.775901 1.778572 0.000000 24 C 2.754043 2.791879 3.477643 0.000000 25 H 2.501586 3.084554 3.732419 1.096939 0.000000 26 H 3.742975 3.818472 4.330138 1.094197 1.769019 27 H 3.153472 2.636317 3.816626 1.095791 1.770422 28 O 2.713112 3.390646 2.672172 2.437565 2.737434 29 H 2.478030 3.615322 2.969117 2.561159 2.447403 26 27 28 29 26 H 0.000000 27 H 1.777946 0.000000 28 O 2.673574 3.393173 0.000000 29 H 2.866949 3.585763 0.971285 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022491 0.002213 0.015243 2 6 0 0.582710 0.466553 -0.288844 3 6 0 -0.500477 -0.443790 0.306041 4 6 0 -1.947479 0.004747 0.137657 5 6 0 -2.244592 1.452171 0.476548 6 1 0 -3.304328 1.685745 0.337114 7 1 0 -2.006913 1.603745 1.534197 8 1 0 -1.641153 2.145187 -0.112625 9 6 0 -2.951902 -0.975745 0.714249 10 1 0 -3.978806 -0.705465 0.452042 11 1 0 -2.751438 -2.002367 0.394338 12 1 0 -2.866120 -0.942436 1.805227 13 8 0 -2.162246 -0.028144 -1.467463 14 1 0 -2.122791 -0.939695 -1.830379 15 1 0 -3.028342 0.351875 -1.730627 16 1 0 -0.410239 -1.464241 -0.084187 17 1 0 -0.345191 -0.524779 1.388116 18 1 0 0.477897 1.477210 0.120512 19 1 0 0.462924 0.543945 -1.375241 20 6 0 3.016552 1.049448 -0.508861 21 1 0 4.043828 0.761068 -0.254929 22 1 0 2.955675 1.147556 -1.598660 23 1 0 2.814311 2.027528 -0.059509 24 6 0 2.339955 -1.378014 -0.580342 25 1 0 3.381569 -1.648612 -0.367998 26 1 0 1.700669 -2.155932 -0.152059 27 1 0 2.210591 -1.380317 -1.668468 28 8 0 2.101342 -0.056242 1.453793 29 1 0 2.991536 -0.370429 1.682345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2353460 0.6131549 0.6105073 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7678657209 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000007 0.000006 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1803 1194. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 690. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1659 456. Error on total polarization charges = 0.00771 SCF Done: E(RB3LYP) = -466.554050801 A.U. after 6 cycles NFock= 6 Conv=0.43D-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 -0.000000243 -0.000004653 0.000000785 2 6 0.000000129 -0.000000690 0.000003050 3 6 0.000000109 -0.000000122 -0.000000908 4 6 0.000001395 0.000002301 -0.000000182 5 6 0.000003090 0.000005913 -0.000002257 6 1 0.000003049 0.000007410 -0.000003227 7 1 0.000002331 0.000004056 -0.000005697 8 1 0.000001974 0.000005189 -0.000002022 9 6 0.000001523 0.000004533 -0.000002076 10 1 0.000002657 0.000006561 -0.000002184 11 1 0.000001432 0.000002788 -0.000000853 12 1 0.000002003 0.000003442 -0.000004735 13 8 0.000001839 0.000004621 0.000003418 14 1 0.000000587 0.000006442 0.000003866 15 1 0.000002468 0.000007001 0.000001715 16 1 -0.000000307 -0.000000854 0.000001263 17 1 -0.000000291 -0.000001118 -0.000003068 18 1 0.000000002 0.000000388 -0.000000963 19 1 -0.000000158 0.000000640 0.000003369 20 6 -0.000001725 -0.000004529 0.000000806 21 1 -0.000002683 -0.000007047 0.000001346 22 1 -0.000001534 -0.000003555 0.000004042 23 1 -0.000001332 -0.000003536 -0.000000304 24 6 -0.000002716 -0.000005124 0.000002285 25 1 -0.000003411 -0.000008407 0.000002601 26 1 -0.000002526 -0.000005141 0.000002046 27 1 -0.000002640 -0.000004349 0.000005218 28 8 -0.000003087 -0.000005293 -0.000005421 29 1 -0.000001937 -0.000006866 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008407 RMS 0.000003441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003509 RMS 0.000000497 Search for a local minimum. Step number 14 out of a maximum of 162 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 10 11 12 13 14 DE= -1.72D-08 DEPred=-1.30D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.07D-03 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00228 0.00239 0.00245 0.00287 Eigenvalues --- 0.00315 0.00346 0.00389 0.00805 0.02301 Eigenvalues --- 0.03097 0.03289 0.03631 0.04380 0.04628 Eigenvalues --- 0.04773 0.05208 0.05254 0.05359 0.05430 Eigenvalues --- 0.05530 0.05557 0.05760 0.05843 0.06102 Eigenvalues --- 0.06616 0.06968 0.07334 0.08356 0.09240 Eigenvalues --- 0.11400 0.12533 0.13226 0.14880 0.15546 Eigenvalues --- 0.15797 0.15884 0.15968 0.15988 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16015 0.16063 Eigenvalues --- 0.16136 0.16270 0.16457 0.16534 0.16596 Eigenvalues --- 0.16838 0.18460 0.24418 0.25438 0.27950 Eigenvalues --- 0.28498 0.28552 0.28645 0.29326 0.29686 Eigenvalues --- 0.33235 0.33755 0.34671 0.34725 0.34794 Eigenvalues --- 0.34809 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34822 0.34837 0.34862 0.34901 Eigenvalues --- 0.35080 0.35224 0.36791 0.40312 0.40647 Eigenvalues --- 0.45754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.77591537D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96567 0.03433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91597 0.00000 0.00000 0.00001 0.00001 2.91598 R2 2.90277 -0.00000 -0.00000 -0.00000 -0.00000 2.90277 R3 2.90338 -0.00000 -0.00000 -0.00000 -0.00000 2.90338 R4 2.72479 0.00000 -0.00000 -0.00000 -0.00000 2.72479 R5 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R6 2.07008 0.00000 -0.00000 0.00000 0.00000 2.07008 R7 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 R8 2.88043 0.00000 -0.00000 0.00000 0.00000 2.88043 R9 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 R10 2.07144 -0.00000 -0.00000 -0.00000 -0.00000 2.07144 R11 2.86476 -0.00000 0.00000 0.00000 0.00000 2.86477 R12 2.86759 -0.00000 -0.00000 -0.00000 -0.00000 2.86758 R13 3.06090 -0.00000 0.00000 -0.00001 -0.00001 3.06089 R14 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06754 R15 2.06844 -0.00000 -0.00000 0.00000 -0.00000 2.06844 R16 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R17 2.06693 -0.00000 -0.00000 -0.00000 -0.00000 2.06693 R18 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R19 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R20 1.85558 -0.00000 -0.00000 -0.00000 -0.00000 1.85558 R21 1.85520 -0.00000 -0.00000 -0.00000 -0.00000 1.85520 R22 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R23 2.07095 -0.00000 0.00000 -0.00000 -0.00000 2.07095 R24 2.06962 0.00000 -0.00000 0.00000 0.00000 2.06962 R25 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 R26 2.06773 -0.00000 -0.00000 -0.00000 -0.00000 2.06773 R27 2.07075 -0.00000 -0.00000 -0.00000 -0.00000 2.07075 R28 1.83546 -0.00000 -0.00000 -0.00000 -0.00000 1.83546 A1 1.90862 0.00000 -0.00000 0.00000 0.00000 1.90862 A2 1.96789 0.00000 0.00000 0.00001 0.00001 1.96789 A3 1.83365 0.00000 0.00000 0.00001 0.00001 1.83366 A4 1.92461 -0.00000 -0.00000 -0.00001 -0.00001 1.92460 A5 1.90991 -0.00000 -0.00000 -0.00001 -0.00001 1.90990 A6 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A7 1.98626 0.00000 0.00000 0.00001 0.00001 1.98627 A8 1.86844 -0.00000 0.00000 -0.00000 -0.00000 1.86843 A9 1.89510 0.00000 -0.00000 0.00000 0.00000 1.89510 A10 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A11 1.92732 -0.00000 -0.00000 -0.00001 -0.00001 1.92731 A12 1.87013 0.00000 -0.00000 -0.00000 -0.00000 1.87013 A13 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 A14 1.93482 0.00000 0.00000 0.00000 0.00000 1.93482 A15 1.90333 -0.00000 -0.00000 -0.00000 -0.00000 1.90333 A16 1.88888 -0.00000 0.00000 -0.00000 -0.00000 1.88887 A17 1.83929 0.00000 -0.00000 0.00000 0.00000 1.83929 A18 1.84519 0.00000 -0.00000 0.00000 0.00000 1.84519 A19 2.02898 -0.00000 -0.00000 -0.00000 -0.00000 2.02898 A20 1.97823 0.00000 0.00000 -0.00000 -0.00000 1.97822 A21 1.80222 0.00000 0.00000 -0.00000 -0.00000 1.80222 A22 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A23 1.78742 0.00000 -0.00000 0.00001 0.00001 1.78742 A24 1.85007 -0.00000 -0.00000 -0.00000 -0.00000 1.85006 A25 1.94462 0.00000 0.00000 0.00000 0.00000 1.94462 A26 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A27 1.95753 -0.00000 -0.00000 -0.00000 -0.00000 1.95753 A28 1.87959 0.00000 -0.00000 0.00001 0.00000 1.87959 A29 1.90830 0.00000 -0.00000 0.00000 -0.00000 1.90830 A30 1.88976 0.00000 0.00000 -0.00000 -0.00000 1.88976 A31 1.95055 -0.00000 -0.00000 -0.00000 -0.00000 1.95054 A32 1.95411 0.00000 0.00000 -0.00000 -0.00000 1.95411 A33 1.88295 -0.00000 0.00000 0.00000 0.00000 1.88295 A34 1.91121 0.00000 -0.00000 -0.00000 -0.00000 1.91121 A35 1.88065 0.00000 -0.00000 0.00000 0.00000 1.88065 A36 1.88139 0.00000 0.00000 -0.00000 -0.00000 1.88139 A37 1.96035 -0.00000 -0.00000 -0.00001 -0.00001 1.96034 A38 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A39 1.87101 0.00000 0.00000 -0.00000 -0.00000 1.87100 A40 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A41 1.94376 -0.00000 -0.00000 -0.00000 -0.00000 1.94376 A42 1.92768 0.00000 0.00000 0.00000 0.00000 1.92769 A43 1.88158 0.00000 -0.00000 0.00000 0.00000 1.88158 A44 1.88892 -0.00000 -0.00000 -0.00000 -0.00000 1.88892 A45 1.89421 0.00000 -0.00000 0.00000 0.00000 1.89421 A46 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A47 1.94575 -0.00000 0.00000 -0.00000 -0.00000 1.94575 A48 1.94167 -0.00000 0.00000 -0.00000 -0.00000 1.94167 A49 1.87930 -0.00000 -0.00000 0.00000 0.00000 1.87930 A50 1.87948 -0.00000 -0.00000 -0.00000 -0.00000 1.87948 A51 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A52 1.87339 0.00000 0.00000 0.00000 0.00001 1.87339 D1 -3.04887 -0.00000 -0.00001 -0.00007 -0.00007 -3.04895 D2 -0.93342 0.00000 -0.00001 -0.00006 -0.00007 -0.93348 D3 1.08025 -0.00000 -0.00001 -0.00006 -0.00007 1.08018 D4 1.08649 -0.00000 -0.00001 -0.00006 -0.00007 1.08642 D5 -3.08124 0.00000 -0.00000 -0.00006 -0.00006 -3.08130 D6 -1.06757 0.00000 -0.00001 -0.00006 -0.00007 -1.06764 D7 -1.00048 -0.00000 -0.00001 -0.00007 -0.00008 -1.00056 D8 1.11498 -0.00000 -0.00001 -0.00007 -0.00007 1.11490 D9 3.12864 -0.00000 -0.00001 -0.00007 -0.00008 3.12856 D10 3.09018 0.00000 0.00000 0.00002 0.00002 3.09020 D11 -1.10386 0.00000 0.00000 0.00002 0.00002 -1.10385 D12 1.00224 0.00000 0.00000 0.00002 0.00002 1.00226 D13 -1.01969 0.00000 0.00000 0.00002 0.00002 -1.01967 D14 1.06945 0.00000 0.00000 0.00002 0.00002 1.06947 D15 -3.10763 0.00000 0.00000 0.00002 0.00002 -3.10761 D16 1.09040 -0.00000 0.00000 0.00001 0.00001 1.09041 D17 -3.10364 -0.00000 0.00000 0.00001 0.00001 -3.10363 D18 -0.99754 -0.00000 0.00000 0.00001 0.00001 -0.99753 D19 3.10767 -0.00000 -0.00000 -0.00003 -0.00003 3.10765 D20 -1.09153 -0.00000 -0.00000 -0.00002 -0.00003 -1.09155 D21 1.02607 -0.00000 -0.00000 -0.00002 -0.00003 1.02604 D22 0.96879 -0.00000 -0.00000 -0.00003 -0.00003 0.96876 D23 3.05277 -0.00000 -0.00000 -0.00002 -0.00003 3.05274 D24 -1.11282 -0.00000 -0.00000 -0.00003 -0.00003 -1.11284 D25 -1.13725 0.00000 -0.00000 -0.00001 -0.00001 -1.13726 D26 0.94673 0.00000 -0.00000 -0.00001 -0.00001 0.94672 D27 3.06433 0.00000 -0.00000 -0.00001 -0.00001 3.06432 D28 3.11471 0.00000 -0.00000 -0.00001 -0.00001 3.11470 D29 -1.12096 0.00000 -0.00000 -0.00001 -0.00001 -1.12098 D30 0.99393 -0.00000 -0.00000 -0.00003 -0.00003 0.99391 D31 3.06432 -0.00000 -0.00000 -0.00003 -0.00004 3.06428 D32 -1.04316 -0.00000 -0.00000 -0.00004 -0.00004 -1.04319 D33 0.98140 -0.00000 -0.00000 -0.00003 -0.00004 0.98137 D34 0.97346 -0.00000 -0.00000 -0.00004 -0.00004 0.97342 D35 -3.13401 -0.00000 -0.00000 -0.00004 -0.00004 -3.13406 D36 -1.10945 -0.00000 -0.00000 -0.00004 -0.00004 -1.10949 D37 -1.08244 0.00000 -0.00000 -0.00003 -0.00003 -1.08248 D38 1.09327 0.00000 -0.00000 -0.00003 -0.00004 1.09324 D39 3.11783 0.00000 -0.00000 -0.00003 -0.00003 3.11780 D40 -0.82695 0.00000 -0.00002 0.00003 0.00002 -0.82694 D41 3.10814 -0.00000 -0.00002 0.00003 0.00002 3.10816 D42 1.11472 0.00000 -0.00002 0.00004 0.00002 1.11474 D43 -3.02569 -0.00000 -0.00002 0.00003 0.00002 -3.02567 D44 0.90941 -0.00000 -0.00002 0.00003 0.00002 0.90942 D45 -1.08401 0.00000 -0.00002 0.00004 0.00002 -1.08399 D46 1.28991 -0.00000 -0.00002 0.00003 0.00001 1.28993 D47 -1.05818 -0.00000 -0.00002 0.00003 0.00001 -1.05817 D48 -3.05160 -0.00000 -0.00002 0.00003 0.00002 -3.05158 D49 -3.13226 -0.00000 -0.00001 -0.00001 -0.00002 -3.13228 D50 -1.07355 0.00000 -0.00001 -0.00001 -0.00001 -1.07356 D51 1.00515 -0.00000 -0.00001 -0.00001 -0.00002 1.00514 D52 -0.78708 -0.00000 -0.00000 -0.00002 -0.00002 -0.78710 D53 1.27164 0.00000 -0.00000 -0.00001 -0.00001 1.27163 D54 -2.93285 -0.00000 -0.00000 -0.00002 -0.00002 -2.93286 D55 1.20068 -0.00000 -0.00001 -0.00001 -0.00002 1.20066 D56 -3.02379 0.00000 -0.00001 -0.00001 -0.00001 -3.02380 D57 -0.94509 -0.00000 -0.00000 -0.00001 -0.00002 -0.94510 D58 -2.99507 -0.00000 -0.00002 0.00001 -0.00001 -2.99508 D59 -0.84362 -0.00000 -0.00002 0.00001 -0.00001 -0.84363 D60 1.22374 -0.00000 -0.00002 0.00001 -0.00001 1.22373 D61 0.91951 0.00000 -0.00002 0.00001 -0.00000 0.91950 D62 3.07095 0.00000 -0.00002 0.00001 -0.00001 3.07095 D63 -1.14487 0.00000 -0.00002 0.00001 -0.00001 -1.14487 D64 -1.03053 -0.00000 -0.00002 0.00001 -0.00001 -1.03054 D65 1.12091 -0.00000 -0.00002 0.00000 -0.00001 1.12090 D66 -3.09491 -0.00000 -0.00002 0.00000 -0.00001 -3.09492 D67 1.16239 0.00000 -0.00003 -0.00000 -0.00003 1.16235 D68 -3.01395 -0.00000 -0.00003 -0.00001 -0.00004 -3.01399 D69 -3.00646 -0.00000 -0.00003 -0.00001 -0.00004 -3.00649 D70 -0.89962 -0.00000 -0.00003 -0.00001 -0.00004 -0.89966 D71 -0.92174 0.00000 -0.00003 -0.00000 -0.00003 -0.92178 D72 1.18510 -0.00000 -0.00003 -0.00001 -0.00004 1.18506 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.361967D-10 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(1,20) 1.5361 -DE/DX = 0.0 ! ! R3 R(1,24) 1.5364 -DE/DX = 0.0 ! ! R4 R(1,28) 1.4419 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5243 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.516 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5175 -DE/DX = 0.0 ! ! R13 R(4,13) 1.6198 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0916 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0949 -DE/DX = 0.0 ! ! R20 R(13,14) 0.9819 -DE/DX = 0.0 ! ! R21 R(13,15) 0.9817 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0968 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0959 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0952 -DE/DX = 0.0 ! ! R25 R(24,25) 1.0969 -DE/DX = 0.0 ! ! R26 R(24,26) 1.0942 -DE/DX = 0.0 ! ! R27 R(24,27) 1.0958 -DE/DX = 0.0 ! ! R28 R(28,29) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,20) 109.3557 -DE/DX = 0.0 ! ! A2 A(2,1,24) 112.7516 -DE/DX = 0.0 ! ! A3 A(2,1,28) 105.0602 -DE/DX = 0.0 ! ! A4 A(20,1,24) 110.2719 -DE/DX = 0.0 ! ! A5 A(20,1,28) 109.4299 -DE/DX = 0.0 ! ! A6 A(24,1,28) 109.8178 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8045 -DE/DX = 0.0 ! ! A8 A(1,2,18) 107.0536 -DE/DX = 0.0 ! ! A9 A(1,2,19) 108.5813 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.5627 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.4273 -DE/DX = 0.0 ! ! A12 A(18,2,19) 107.1508 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9104 -DE/DX = 0.0 ! ! A14 A(2,3,16) 110.8571 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.0529 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.2246 -DE/DX = 0.0 ! ! A17 A(4,3,17) 105.3834 -DE/DX = 0.0 ! ! A18 A(16,3,17) 105.7213 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.2521 -DE/DX = 0.0 ! ! A20 A(3,4,9) 113.344 -DE/DX = 0.0 ! ! A21 A(3,4,13) 103.2599 -DE/DX = 0.0 ! ! A22 A(5,4,9) 113.7193 -DE/DX = 0.0 ! ! A23 A(5,4,13) 102.4114 -DE/DX = 0.0 ! ! A24 A(9,4,13) 106.001 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4185 -DE/DX = 0.0 ! ! A26 A(4,5,7) 107.7982 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.1583 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6923 -DE/DX = 0.0 ! ! A29 A(6,5,8) 109.3375 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2753 -DE/DX = 0.0 ! ! A31 A(4,9,10) 111.7581 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.9625 -DE/DX = 0.0 ! ! A33 A(4,9,12) 107.8851 -DE/DX = 0.0 ! ! A34 A(10,9,11) 109.5041 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.7534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 107.7959 -DE/DX = 0.0 ! ! A37 A(4,13,14) 112.3199 -DE/DX = 0.0 ! ! A38 A(4,13,15) 112.0091 -DE/DX = 0.0 ! ! A39 A(14,13,15) 107.2007 -DE/DX = 0.0 ! ! A40 A(1,20,21) 110.3575 -DE/DX = 0.0 ! ! A41 A(1,20,22) 111.3695 -DE/DX = 0.0 ! ! A42 A(1,20,23) 110.4481 -DE/DX = 0.0 ! ! A43 A(21,20,22) 107.8065 -DE/DX = 0.0 ! ! A44 A(21,20,23) 108.2269 -DE/DX = 0.0 ! ! A45 A(22,20,23) 108.5301 -DE/DX = 0.0 ! ! A46 A(1,24,25) 110.046 -DE/DX = 0.0 ! ! A47 A(1,24,26) 111.4832 -DE/DX = 0.0 ! ! A48 A(1,24,27) 111.2496 -DE/DX = 0.0 ! ! A49 A(25,24,26) 107.676 -DE/DX = 0.0 ! ! A50 A(25,24,27) 107.6864 -DE/DX = 0.0 ! ! A51 A(26,24,27) 108.5545 -DE/DX = 0.0 ! ! A52 A(1,28,29) 107.3373 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -174.6876 -DE/DX = 0.0 ! ! D2 D(20,1,2,18) -53.4809 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 61.8938 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 62.2511 -DE/DX = 0.0 ! ! D5 D(24,1,2,18) -176.5421 -DE/DX = 0.0 ! ! D6 D(24,1,2,19) -61.1675 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -57.3234 -DE/DX = 0.0 ! ! D8 D(28,1,2,18) 63.8834 -DE/DX = 0.0 ! ! D9 D(28,1,2,19) 179.2581 -DE/DX = 0.0 ! ! D10 D(2,1,20,21) 177.0544 -DE/DX = 0.0 ! ! D11 D(2,1,20,22) -63.2467 -DE/DX = 0.0 ! ! D12 D(2,1,20,23) 57.4241 -DE/DX = 0.0 ! ! D13 D(24,1,20,21) -58.4238 -DE/DX = 0.0 ! ! D14 D(24,1,20,22) 61.2752 -DE/DX = 0.0 ! ! D15 D(24,1,20,23) -178.0541 -DE/DX = 0.0 ! ! D16 D(28,1,20,21) 62.4755 -DE/DX = 0.0 ! ! D17 D(28,1,20,22) -177.8256 -DE/DX = 0.0 ! ! D18 D(28,1,20,23) -57.1548 -DE/DX = 0.0 ! ! D19 D(2,1,24,25) 178.0566 -DE/DX = 0.0 ! ! D20 D(2,1,24,26) -62.54 -DE/DX = 0.0 ! ! D21 D(2,1,24,27) 58.7895 -DE/DX = 0.0 ! ! D22 D(20,1,24,25) 55.5075 -DE/DX = 0.0 ! ! D23 D(20,1,24,26) 174.9108 -DE/DX = 0.0 ! ! D24 D(20,1,24,27) -63.7597 -DE/DX = 0.0 ! ! D25 D(28,1,24,25) -65.1596 -DE/DX = 0.0 ! ! D26 D(28,1,24,26) 54.2437 -DE/DX = 0.0 ! ! D27 D(28,1,24,27) 175.5732 -DE/DX = 0.0 ! ! D28 D(2,1,28,29) 178.4599 -DE/DX = 0.0 ! ! D29 D(20,1,28,29) -64.2263 -DE/DX = 0.0 ! ! D30 D(24,1,28,29) 56.9483 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 175.5723 -DE/DX = 0.0 ! ! D32 D(1,2,3,16) -59.7684 -DE/DX = 0.0 ! ! D33 D(1,2,3,17) 56.2302 -DE/DX = 0.0 ! ! D34 D(18,2,3,4) 55.775 -DE/DX = 0.0 ! ! D35 D(18,2,3,16) -179.5657 -DE/DX = 0.0 ! ! D36 D(18,2,3,17) -63.5671 -DE/DX = 0.0 ! ! D37 D(19,2,3,4) -62.0194 -DE/DX = 0.0 ! ! D38 D(19,2,3,16) 62.6399 -DE/DX = 0.0 ! ! D39 D(19,2,3,17) 178.6386 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -47.3809 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.0832 -DE/DX = 0.0 ! ! D42 D(2,3,4,13) 63.8687 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) -173.3591 -DE/DX = 0.0 ! ! D44 D(16,3,4,9) 52.1051 -DE/DX = 0.0 ! ! D45 D(16,3,4,13) -62.1094 -DE/DX = 0.0 ! ! D46 D(17,3,4,5) 73.9066 -DE/DX = 0.0 ! ! D47 D(17,3,4,9) -60.6293 -DE/DX = 0.0 ! ! D48 D(17,3,4,13) -174.8438 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -179.4655 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -61.5096 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 57.5911 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -45.0962 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 72.8596 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -168.0397 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 68.794 -DE/DX = 0.0 ! ! D56 D(13,4,5,7) -173.2502 -DE/DX = 0.0 ! ! D57 D(13,4,5,8) -54.1495 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -171.6049 -DE/DX = 0.0 ! ! D59 D(3,4,9,11) -48.3361 -DE/DX = 0.0 ! ! D60 D(3,4,9,12) 70.1152 -DE/DX = 0.0 ! ! D61 D(5,4,9,10) 52.6839 -DE/DX = 0.0 ! ! D62 D(5,4,9,11) 175.9527 -DE/DX = 0.0 ! ! D63 D(5,4,9,12) -65.5961 -DE/DX = 0.0 ! ! D64 D(13,4,9,10) -59.0452 -DE/DX = 0.0 ! ! D65 D(13,4,9,11) 64.2236 -DE/DX = 0.0 ! ! D66 D(13,4,9,12) -177.3251 -DE/DX = 0.0 ! ! D67 D(3,4,13,14) 66.6 -DE/DX = 0.0 ! ! D68 D(3,4,13,15) -172.6868 -DE/DX = 0.0 ! ! D69 D(5,4,13,14) -172.2573 -DE/DX = 0.0 ! ! D70 D(5,4,13,15) -51.5441 -DE/DX = 0.0 ! ! D71 D(9,4,13,14) -52.8121 -DE/DX = 0.0 ! ! D72 D(9,4,13,15) 67.9011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003120 -0.053811 -0.063867 2 6 0 0.016905 -0.022019 1.478810 3 6 0 1.426698 -0.012663 2.085688 4 6 0 1.524716 0.123323 3.600698 5 6 0 0.682398 1.214303 4.231904 6 1 0 0.819711 1.247793 5.316830 7 1 0 1.017226 2.173454 3.824463 8 1 0 -0.379046 1.097964 4.005327 9 6 0 2.950690 0.077052 4.117557 10 1 0 2.984704 0.028228 5.209708 11 1 0 3.511287 -0.762700 3.696811 12 1 0 3.450337 1.001080 3.808966 13 8 0 0.809672 -1.225570 4.141823 14 1 0 1.318149 -2.034190 3.914284 15 1 0 0.698744 -1.217255 5.117229 16 1 0 1.987159 -0.905404 1.784626 17 1 0 1.985034 0.839204 1.680542 18 1 0 -0.520814 0.881460 1.786331 19 1 0 -0.553907 -0.880138 1.850833 20 6 0 -1.444101 0.073354 -0.562790 21 1 0 -1.468412 0.105241 -1.658843 22 1 0 -2.054427 -0.777189 -0.238644 23 1 0 -1.900225 0.993816 -0.183108 24 6 0 0.654656 -1.321297 -0.637900 25 1 0 0.590013 -1.314383 -1.732911 26 1 0 1.713107 -1.385209 -0.367967 27 1 0 0.148412 -2.224925 -0.280225 28 8 0 0.754107 1.108394 -0.469277 29 1 0 0.787338 1.107403 -1.439992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543066 0.000000 3 C 2.578537 1.534896 0.000000 4 C 3.971859 2.607111 1.524255 0.000000 5 C 4.530252 3.090454 2.581797 1.515968 0.000000 6 H 5.595792 4.121567 3.521003 2.169464 1.094093 7 H 4.594369 3.364941 2.823139 2.123830 1.094572 8 H 4.246290 2.791851 2.859934 2.176686 1.091575 9 C 5.117577 3.947138 2.541475 1.517461 2.539993 10 H 6.058644 4.767595 3.491212 2.174747 2.768301 11 H 5.191575 4.204622 2.739303 2.177324 3.492490 12 H 5.291023 4.273735 2.844727 2.126463 2.808171 13 O 4.439748 3.027978 2.465675 1.619758 2.444850 14 H 4.634316 3.416666 2.728024 2.189947 3.325323 15 H 5.355487 3.889934 3.342334 2.186149 2.587767 16 H 2.842279 2.180779 1.096239 2.137814 3.490664 17 H 2.787188 2.157761 1.096157 2.100328 2.889120 18 H 2.138333 1.095438 2.163764 2.837409 2.745785 19 H 2.158511 1.095717 2.174964 2.896487 3.403621 20 C 1.536081 2.512322 3.906830 5.113805 5.367761 21 H 2.175926 3.473792 4.734668 6.051604 6.368431 22 H 2.187996 2.794699 4.255027 5.325573 5.607321 23 H 2.175882 2.732998 4.150765 5.177370 5.119657 24 C 1.536402 2.564237 3.118734 4.561759 5.490449 25 H 2.172370 3.509103 4.120220 5.602503 6.479337 26 H 2.188413 2.854115 2.826010 4.249877 5.383181 27 H 2.186700 2.822107 3.482192 4.740257 5.698486 28 O 1.441895 2.369883 2.870016 4.257804 4.702921 29 H 1.963959 3.223130 3.754164 5.188515 5.673875 6 7 8 9 10 6 H 0.000000 7 H 1.767207 0.000000 8 H 1.783117 1.771712 0.000000 9 C 2.711082 2.866895 3.484538 0.000000 10 H 2.487169 3.223642 3.729569 1.093771 0.000000 11 H 3.729763 3.854561 4.323419 1.093838 1.786538 12 H 3.042156 2.700876 3.835638 1.094852 1.767861 13 O 2.738296 3.420110 2.613521 2.506266 2.728214 14 H 3.603747 4.219347 3.563587 2.676538 2.951119 15 H 2.476072 3.642743 2.785353 2.783134 2.604879 16 H 4.298332 3.818517 3.813650 2.708538 3.687540 17 H 3.840249 2.704306 3.325727 2.729911 3.756600 18 H 3.794158 2.861608 2.234036 4.258290 4.973548 19 H 4.292791 3.960820 2.930070 4.282109 4.962756 20 C 6.408906 5.451287 4.801235 6.420269 7.275856 21 H 7.429734 6.365732 5.852781 7.272968 8.186158 22 H 6.574535 5.886440 4.932990 6.690098 7.464991 23 H 6.140999 5.095457 4.457333 6.547332 7.340120 24 C 6.487394 5.679562 5.336752 5.462740 6.437769 25 H 7.504422 6.575098 6.299672 6.460407 7.465729 26 H 6.328331 5.542995 5.446922 4.877473 5.892812 27 H 6.620984 6.078571 5.448464 5.700206 6.577280 28 O 5.788157 4.431679 4.615867 5.189189 6.196224 29 H 6.758358 5.376225 5.568846 6.052113 7.086011 11 12 13 14 15 11 H 0.000000 12 H 1.768393 0.000000 13 O 2.776870 3.470139 0.000000 14 H 2.544373 3.710819 0.981932 0.000000 15 H 3.183490 3.768796 0.981729 1.580545 0.000000 16 H 2.449444 3.142215 2.654309 2.501434 3.586573 17 H 2.993474 2.589113 3.420917 3.700099 4.206469 18 H 4.755107 4.458184 3.429010 4.051047 4.121505 19 H 4.466233 4.838102 2.688365 3.015669 3.514559 20 C 6.587796 6.627853 5.375879 5.667094 6.206453 21 H 7.364357 7.409018 6.372476 6.588007 7.236070 22 H 6.816538 7.060298 5.252866 5.495556 6.038127 23 H 6.886478 6.675718 5.565450 6.026224 6.303732 24 C 5.221311 5.743159 4.783194 4.655193 5.756238 25 H 6.190321 6.652459 5.879509 5.739260 6.851691 26 H 4.488139 5.114597 4.602161 4.349120 5.580727 27 H 5.409606 6.166951 4.581537 4.358734 5.518221 28 O 5.334728 5.058115 5.168434 5.423060 6.051508 29 H 6.107694 5.886801 6.049786 6.230541 6.957660 16 17 18 19 20 16 H 0.000000 17 H 1.747712 0.000000 18 H 3.079418 2.508436 0.000000 19 H 2.542055 3.071052 1.763089 0.000000 20 C 4.271051 4.168696 2.650257 2.743568 0.000000 21 H 4.981954 4.859679 3.656457 3.758340 1.096787 22 H 4.521558 4.755339 3.033744 2.574504 1.095898 23 H 4.752975 4.311883 2.407091 3.075904 1.095198 24 C 2.795920 3.436982 3.480052 2.801613 2.521006 25 H 3.806882 4.270325 4.294266 3.786864 2.726282 26 H 2.222381 3.036173 3.843070 3.212090 3.483291 27 H 3.063615 4.075129 3.790533 2.615934 2.810342 28 O 3.264335 2.491859 2.600902 3.323864 2.431496 29 H 3.986117 3.353228 3.488764 4.071706 2.611141 21 22 23 24 25 21 H 0.000000 22 H 1.771740 0.000000 23 H 1.775901 1.778572 0.000000 24 C 2.754043 2.791879 3.477643 0.000000 25 H 2.501586 3.084554 3.732419 1.096939 0.000000 26 H 3.742975 3.818472 4.330138 1.094197 1.769019 27 H 3.153472 2.636317 3.816626 1.095791 1.770422 28 O 2.713112 3.390646 2.672172 2.437565 2.737434 29 H 2.478030 3.615322 2.969117 2.561159 2.447403 26 27 28 29 26 H 0.000000 27 H 1.777946 0.000000 28 O 2.673574 3.393173 0.000000 29 H 2.866949 3.585763 0.971285 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022491 0.002213 0.015243 2 6 0 0.582710 0.466553 -0.288844 3 6 0 -0.500477 -0.443790 0.306041 4 6 0 -1.947479 0.004747 0.137657 5 6 0 -2.244592 1.452171 0.476548 6 1 0 -3.304328 1.685745 0.337114 7 1 0 -2.006913 1.603745 1.534197 8 1 0 -1.641153 2.145187 -0.112625 9 6 0 -2.951902 -0.975745 0.714249 10 1 0 -3.978806 -0.705465 0.452042 11 1 0 -2.751438 -2.002367 0.394338 12 1 0 -2.866120 -0.942436 1.805227 13 8 0 -2.162246 -0.028144 -1.467463 14 1 0 -2.122791 -0.939695 -1.830379 15 1 0 -3.028342 0.351875 -1.730627 16 1 0 -0.410239 -1.464241 -0.084187 17 1 0 -0.345191 -0.524779 1.388116 18 1 0 0.477897 1.477210 0.120512 19 1 0 0.462924 0.543945 -1.375241 20 6 0 3.016552 1.049448 -0.508861 21 1 0 4.043828 0.761068 -0.254929 22 1 0 2.955675 1.147556 -1.598660 23 1 0 2.814311 2.027528 -0.059509 24 6 0 2.339955 -1.378014 -0.580342 25 1 0 3.381569 -1.648612 -0.367998 26 1 0 1.700669 -2.155932 -0.152059 27 1 0 2.210591 -1.380317 -1.668468 28 8 0 2.101342 -0.056242 1.453793 29 1 0 2.991536 -0.370429 1.682345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2353460 0.6131549 0.6105073 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30279 -19.14454 -10.31486 -10.24778 -10.21031 Alpha occ. eigenvalues -- -10.20823 -10.20804 -10.19270 -10.17607 -10.17463 Alpha occ. eigenvalues -- -1.15916 -1.01768 -0.85985 -0.79801 -0.74566 Alpha occ. eigenvalues -- -0.73133 -0.69159 -0.67180 -0.64890 -0.62339 Alpha occ. eigenvalues -- -0.57254 -0.52836 -0.50425 -0.49412 -0.47220 Alpha occ. eigenvalues -- -0.46148 -0.44314 -0.43792 -0.42398 -0.41730 Alpha occ. eigenvalues -- -0.41382 -0.40659 -0.39518 -0.38785 -0.38048 Alpha occ. eigenvalues -- -0.36505 -0.36302 -0.35125 -0.34174 -0.31966 Alpha occ. eigenvalues -- -0.26992 Alpha virt. eigenvalues -- -0.01341 0.02929 0.06869 0.07470 0.09817 Alpha virt. eigenvalues -- 0.11228 0.11662 0.12674 0.13839 0.14258 Alpha virt. eigenvalues -- 0.14641 0.15135 0.16147 0.16421 0.17287 Alpha virt. eigenvalues -- 0.17734 0.17888 0.18702 0.19236 0.21354 Alpha virt. eigenvalues -- 0.21866 0.22776 0.23179 0.24133 0.24942 Alpha virt. eigenvalues -- 0.26165 0.27784 0.28341 0.47093 0.48019 Alpha virt. eigenvalues -- 0.49191 0.50278 0.51515 0.53502 0.53923 Alpha virt. eigenvalues -- 0.56267 0.58118 0.58858 0.59698 0.61972 Alpha virt. eigenvalues -- 0.65843 0.66060 0.67489 0.68580 0.69935 Alpha virt. eigenvalues -- 0.71292 0.73284 0.75107 0.77105 0.80254 Alpha virt. eigenvalues -- 0.81651 0.83232 0.83914 0.85109 0.86279 Alpha virt. eigenvalues -- 0.86558 0.87091 0.88708 0.89240 0.89721 Alpha virt. eigenvalues -- 0.90429 0.91330 0.91580 0.92197 0.93228 Alpha virt. eigenvalues -- 0.94277 0.95859 0.96930 0.97737 1.00317 Alpha virt. eigenvalues -- 1.01716 1.02778 1.04347 1.05944 1.07669 Alpha virt. eigenvalues -- 1.10241 1.14438 1.18399 1.24148 1.33252 Alpha virt. eigenvalues -- 1.34925 1.35969 1.39060 1.42695 1.44704 Alpha virt. eigenvalues -- 1.46920 1.54062 1.55431 1.59198 1.63757 Alpha virt. eigenvalues -- 1.65841 1.66316 1.69018 1.71973 1.73687 Alpha virt. eigenvalues -- 1.77013 1.83086 1.85115 1.86416 1.88058 Alpha virt. eigenvalues -- 1.89377 1.89723 1.92081 1.93961 1.96655 Alpha virt. eigenvalues -- 2.02638 2.03615 2.05839 2.07735 2.11324 Alpha virt. eigenvalues -- 2.11879 2.13843 2.17112 2.19141 2.21476 Alpha virt. eigenvalues -- 2.22173 2.22752 2.24435 2.25101 2.27192 Alpha virt. eigenvalues -- 2.28615 2.30654 2.32151 2.38858 2.43119 Alpha virt. eigenvalues -- 2.45635 2.47541 2.51975 2.58205 2.61285 Alpha virt. eigenvalues -- 2.65286 2.66913 2.72521 2.78729 2.80462 Alpha virt. eigenvalues -- 2.83263 2.92973 3.66569 3.79407 4.13079 Alpha virt. eigenvalues -- 4.21168 4.27368 4.29998 4.31224 4.47018 Alpha virt. eigenvalues -- 4.56418 4.68135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.575633 0.381849 -0.023486 0.003191 0.000127 -0.000000 2 C 0.381849 5.112515 0.347774 -0.031162 -0.005189 0.000132 3 C -0.023486 0.347774 5.124418 0.363724 -0.058735 0.004665 4 C 0.003191 -0.031162 0.363724 4.832017 0.383171 -0.026363 5 C 0.000127 -0.005189 -0.058735 0.383171 5.163656 0.367121 6 H -0.000000 0.000132 0.004665 -0.026363 0.367121 0.512143 7 H -0.000032 -0.000265 -0.002469 -0.026344 0.371303 -0.021237 8 H -0.000047 0.002466 -0.006947 -0.023744 0.367498 -0.026581 9 C -0.000081 0.003885 -0.065988 0.392130 -0.068078 -0.005951 10 H 0.000001 -0.000126 0.004636 -0.023880 -0.005140 0.003891 11 H -0.000002 0.000011 -0.005517 -0.025049 0.004878 0.000002 12 H -0.000001 -0.000020 -0.001667 -0.024947 -0.002111 0.000134 13 O 0.000006 -0.000866 -0.043251 0.086125 -0.041187 -0.001611 14 H -0.000017 0.000029 -0.000948 -0.005397 0.003458 -0.000081 15 H 0.000003 -0.000021 0.003492 -0.005084 -0.001185 0.002949 16 H -0.004143 -0.038060 0.364116 -0.030704 0.005163 -0.000127 17 H -0.006163 -0.034424 0.368582 -0.033093 -0.003622 -0.000052 18 H -0.028802 0.363106 -0.036981 -0.007718 0.004055 0.000025 19 H -0.029826 0.368525 -0.036263 -0.005549 -0.000840 -0.000031 20 C 0.387702 -0.066250 0.004816 -0.000066 -0.000006 -0.000000 21 H -0.024758 0.005280 -0.000147 0.000001 0.000000 0.000000 22 H -0.023872 -0.001713 -0.000118 -0.000006 0.000000 -0.000000 23 H -0.025348 -0.007668 -0.000021 -0.000002 -0.000005 0.000000 24 C 0.376216 -0.061712 -0.008986 0.000066 -0.000001 0.000000 25 H -0.025680 0.005409 0.000099 0.000000 0.000000 -0.000000 26 H -0.026083 -0.007799 0.001464 -0.000001 -0.000002 0.000000 27 H -0.022654 -0.002462 0.000320 -0.000019 0.000000 -0.000000 28 O 0.234307 -0.065836 -0.002783 0.000210 -0.000001 -0.000000 29 H -0.021733 0.008325 0.000191 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000032 -0.000047 -0.000081 0.000001 -0.000002 -0.000001 2 C -0.000265 0.002466 0.003885 -0.000126 0.000011 -0.000020 3 C -0.002469 -0.006947 -0.065988 0.004636 -0.005517 -0.001667 4 C -0.026344 -0.023744 0.392130 -0.023880 -0.025049 -0.024947 5 C 0.371303 0.367498 -0.068078 -0.005140 0.004878 -0.002111 6 H -0.021237 -0.026581 -0.005951 0.003891 0.000002 0.000134 7 H 0.483730 -0.020010 -0.001223 0.000026 -0.000036 0.000978 8 H -0.020010 0.498116 0.004556 -0.000057 -0.000152 -0.000020 9 C -0.001223 0.004556 5.159670 0.364852 0.366929 0.364467 10 H 0.000026 -0.000057 0.364852 0.510467 -0.026136 -0.020662 11 H -0.000036 -0.000152 0.366929 -0.026136 0.509697 -0.021185 12 H 0.000978 -0.000020 0.364467 -0.020662 -0.021185 0.492602 13 O 0.002546 -0.001315 -0.038920 -0.001454 -0.001860 0.002857 14 H -0.000110 0.000005 0.000506 -0.000138 0.002560 -0.000087 15 H -0.000149 -0.000133 0.000432 0.002140 -0.000193 -0.000091 16 H 0.000025 -0.000052 -0.005769 -0.000070 0.004679 0.000044 17 H 0.001610 0.000175 -0.000682 0.000020 -0.000049 0.001396 18 H 0.000219 0.002160 -0.000001 0.000002 0.000004 -0.000003 19 H 0.000063 0.000777 0.000147 0.000003 -0.000006 -0.000004 20 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 -0.000001 -0.000002 0.000000 -0.000003 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 26 H -0.000000 -0.000000 0.000006 -0.000000 -0.000006 -0.000000 27 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 28 O 0.000004 -0.000001 -0.000000 -0.000000 0.000000 -0.000002 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000006 -0.000017 0.000003 -0.004143 -0.006163 -0.028802 2 C -0.000866 0.000029 -0.000021 -0.038060 -0.034424 0.363106 3 C -0.043251 -0.000948 0.003492 0.364116 0.368582 -0.036981 4 C 0.086125 -0.005397 -0.005084 -0.030704 -0.033093 -0.007718 5 C -0.041187 0.003458 -0.001185 0.005163 -0.003622 0.004055 6 H -0.001611 -0.000081 0.002949 -0.000127 -0.000052 0.000025 7 H 0.002546 -0.000110 -0.000149 0.000025 0.001610 0.000219 8 H -0.001315 0.000005 -0.000133 -0.000052 0.000175 0.002160 9 C -0.038920 0.000506 0.000432 -0.005769 -0.000682 -0.000001 10 H -0.001454 -0.000138 0.002140 -0.000070 0.000020 0.000002 11 H -0.001860 0.002560 -0.000193 0.004679 -0.000049 0.000004 12 H 0.002857 -0.000087 -0.000091 0.000044 0.001396 -0.000003 13 O 8.169929 0.243117 0.243322 -0.002605 0.002506 -0.000061 14 H 0.243117 0.254879 -0.009774 0.002801 -0.000113 0.000017 15 H 0.243322 -0.009774 0.254677 -0.000088 -0.000100 -0.000020 16 H -0.002605 0.002801 -0.000088 0.548363 -0.026261 0.004795 17 H 0.002506 -0.000113 -0.000100 -0.026261 0.511577 -0.003441 18 H -0.000061 0.000017 -0.000020 0.004795 -0.003441 0.572066 19 H 0.004747 -0.000027 -0.000077 -0.003692 0.004710 -0.031992 20 C -0.000000 0.000000 -0.000000 0.000023 0.000437 -0.008022 21 H 0.000000 -0.000000 0.000000 0.000002 -0.000004 -0.000028 22 H -0.000000 -0.000000 -0.000000 0.000001 -0.000017 0.000312 23 H 0.000000 0.000000 -0.000000 0.000002 0.000003 0.006052 24 C 0.000001 -0.000001 -0.000000 0.003881 -0.000142 0.006236 25 H -0.000000 0.000000 0.000000 -0.000132 -0.000040 -0.000167 26 H -0.000003 -0.000004 0.000000 0.002944 0.000878 -0.000099 27 H -0.000001 0.000008 -0.000000 0.000056 0.000013 -0.000115 28 O -0.000001 0.000000 0.000000 -0.000263 0.013855 0.001024 29 H 0.000000 -0.000000 -0.000000 -0.000058 -0.000572 -0.000213 19 20 21 22 23 24 1 C -0.029826 0.387702 -0.024758 -0.023872 -0.025348 0.376216 2 C 0.368525 -0.066250 0.005280 -0.001713 -0.007668 -0.061712 3 C -0.036263 0.004816 -0.000147 -0.000118 -0.000021 -0.008986 4 C -0.005549 -0.000066 0.000001 -0.000006 -0.000002 0.000066 5 C -0.000840 -0.000006 0.000000 0.000000 -0.000005 -0.000001 6 H -0.000031 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 H 0.000063 0.000000 -0.000000 0.000000 0.000000 0.000000 8 H 0.000777 0.000006 -0.000000 0.000000 -0.000004 -0.000001 9 C 0.000147 0.000001 -0.000000 0.000000 0.000000 -0.000002 10 H 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H -0.000006 0.000000 -0.000000 0.000000 0.000000 -0.000003 12 H -0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.004747 -0.000000 0.000000 -0.000000 0.000000 0.000001 14 H -0.000027 0.000000 -0.000000 -0.000000 0.000000 -0.000001 15 H -0.000077 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.003692 0.000023 0.000002 0.000001 0.000002 0.003881 17 H 0.004710 0.000437 -0.000004 -0.000017 0.000003 -0.000142 18 H -0.031992 -0.008022 -0.000028 0.000312 0.006052 0.006236 19 H 0.566430 -0.001389 -0.000062 0.002079 0.000090 -0.002711 20 C -0.001389 5.202081 0.361490 0.348957 0.362669 -0.074836 21 H -0.000062 0.361490 0.564775 -0.026854 -0.028985 -0.006125 22 H 0.002079 0.348957 -0.026854 0.571738 -0.026483 0.000000 23 H 0.000090 0.362669 -0.028985 -0.026483 0.560325 0.006056 24 C -0.002711 -0.074836 -0.006125 0.000000 0.006056 5.215007 25 H -0.000042 -0.007092 0.004473 0.000158 -0.000035 0.363822 26 H 0.000208 0.005826 -0.000077 -0.000110 -0.000192 0.363709 27 H 0.001801 0.000499 0.000104 0.000254 -0.000126 0.349818 28 O 0.003161 -0.050692 -0.001541 0.003682 0.001309 -0.051903 29 H -0.000257 -0.003804 0.004138 -0.000126 -0.000460 -0.004797 25 26 27 28 29 1 C -0.025680 -0.026083 -0.022654 0.234307 -0.021733 2 C 0.005409 -0.007799 -0.002462 -0.065836 0.008325 3 C 0.000099 0.001464 0.000320 -0.002783 0.000191 4 C 0.000000 -0.000001 -0.000019 0.000210 0.000005 5 C 0.000000 -0.000002 0.000000 -0.000001 0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 0.000004 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000001 -0.000000 9 C -0.000000 0.000006 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000006 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000002 0.000000 13 O -0.000000 -0.000003 -0.000001 -0.000001 0.000000 14 H 0.000000 -0.000004 0.000008 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000132 0.002944 0.000056 -0.000263 -0.000058 17 H -0.000040 0.000878 0.000013 0.013855 -0.000572 18 H -0.000167 -0.000099 -0.000115 0.001024 -0.000213 19 H -0.000042 0.000208 0.001801 0.003161 -0.000257 20 C -0.007092 0.005826 0.000499 -0.050692 -0.003804 21 H 0.004473 -0.000077 0.000104 -0.001541 0.004138 22 H 0.000158 -0.000110 0.000254 0.003682 -0.000126 23 H -0.000035 -0.000192 -0.000126 0.001309 -0.000460 24 C 0.363822 0.363709 0.349818 -0.051903 -0.004797 25 H 0.561939 -0.029520 -0.026980 -0.001715 0.004333 26 H -0.029520 0.555905 -0.026390 0.001253 -0.000404 27 H -0.026980 -0.026390 0.567559 0.003608 -0.000105 28 O -0.001715 0.001253 0.003608 8.346054 0.233748 29 H 0.004333 -0.000404 -0.000105 0.233748 0.373339 Mulliken charges: 1 1 C 0.303697 2 C -0.275733 3 C -0.293993 4 C 0.208488 5 C -0.484328 6 H 0.190974 7 H 0.211368 8 H 0.203306 9 C -0.470884 10 H 0.191624 11 H 0.191433 12 H 0.208323 13 O -0.622021 14 H 0.509317 15 H 0.509900 16 H 0.175128 17 H 0.203015 18 H 0.157591 19 H 0.160028 20 C -0.462350 21 H 0.148320 22 H 0.152115 23 H 0.152824 24 C -0.473593 25 H 0.151171 26 H 0.158495 27 H 0.154813 28 O -0.667478 29 H 0.408450 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303697 2 C 0.041886 3 C 0.084150 4 C 0.208488 5 C 0.121320 9 C 0.120496 13 O 0.397196 20 C -0.009090 24 C -0.009115 28 O -0.259027 Electronic spatial extent (au): = 2105.4309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5200 Y= -1.5621 Z= -4.4210 Tot= 10.6121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2811 YY= -57.3019 ZZ= -53.0270 XY= -0.3859 XZ= 10.6670 YZ= 1.6069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.9223 YY= -13.0986 ZZ= -8.8237 XY= -0.3859 XZ= 10.6670 YZ= 1.6069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.7048 YYY= -1.8255 ZZZ= -18.8172 XYY= -14.7088 XXY= -8.0053 XXZ= -22.6543 XZZ= -30.1887 YZZ= -6.8696 YYZ= -3.5225 XYZ= -6.7919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1529.2269 YYYY= -401.9245 ZZZZ= -284.5343 XXXY= -32.8582 XXXZ= 182.3792 YYYX= 4.5030 YYYZ= 5.6227 ZZZX= 77.4004 ZZZY= 7.0978 XXYY= -369.8313 XXZZ= -282.3490 YYZZ= -116.0176 XXYZ= -8.2747 YYXZ= 20.5916 ZZXY= 2.6319 N-N= 6.077678657209D+02 E-N=-2.286830787826D+03 KE= 4.620097918346D+02 B after Tr= -0.016392 0.028737 0.000844 Rot= 0.999996 -0.002707 0.000328 0.000128 Ang= -0.31 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 O,4,B12,3,A11,2,D10,0 H,13,B13,4,A12,3,D11,0 H,13,B14,4,A13,3,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,3,D15,0 H,2,B18,1,A17,3,D16,0 C,1,B19,2,A18,3,D17,0 H,20,B20,1,A19,2,D18,0 H,20,B21,1,A20,2,D19,0 H,20,B22,1,A21,2,D20,0 C,1,B23,2,A22,3,D21,0 H,24,B24,1,A23,2,D22,0 H,24,B25,1,A24,2,D23,0 H,24,B26,1,A25,2,D24,0 O,1,B27,2,A26,3,D25,0 H,28,B28,1,A27,2,D26,0 Variables: B1=1.54306555 B2=1.5348964 B3=1.5242555 B4=1.51596818 B5=1.09409298 B6=1.09457193 B7=1.09157504 B8=1.51746089 B9=1.09377108 B10=1.09383762 B11=1.09485237 B12=1.61975779 B13=0.98193167 B14=0.98172875 B15=1.0962393 B16=1.09615695 B17=1.09543788 B18=1.09571722 B19=1.53608059 B20=1.09678652 B21=1.0958979 B22=1.09519798 B23=1.53640237 B24=1.09693865 B25=1.09419714 B26=1.09579142 B27=1.44189486 B28=0.97128458 A1=113.80453689 A2=116.91037793 A3=116.25206966 A4=111.41854988 A5=107.79823268 A6=112.15829363 A7=113.34395109 A8=111.75805283 A9=111.96252733 A10=107.88506503 A11=103.25985961 A12=112.31987468 A13=112.00908841 A14=110.85709606 A15=109.05292929 A16=107.0535713 A17=108.5812798 A18=109.35569447 A19=110.35748344 A20=111.36949032 A21=110.44812214 A22=112.75158944 A23=110.04604675 A24=111.48315708 A25=111.24962862 A26=105.06023923 A27=107.33730458 D1=175.57232173 D2=-47.38090222 D3=-179.46548931 D4=-61.50963565 D5=57.59108119 D6=178.08323633 D7=-171.60491291 D8=-48.33610846 D9=70.11515186 D10=63.86871969 D11=66.59999498 D12=-172.68683611 D13=-59.76838869 D14=56.23022758 D15=121.20676383 D16=-123.41857151 D17=-174.68762731 D18=177.0543926 D19=-63.24667602 D20=57.4240889 D21=62.25109841 D22=178.05664767 D23=-62.54003472 D24=58.7894591 D25=-57.32337149 D26=178.45994557 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H19O2(1+)\BESSELMAN\24-Dec -2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C8H19O2(+1) protonated 2,5-dimethylhexan-2,5-diol\\1,1\C,0.0 031201711,-0.0538111724,-0.0638666335\C,0.0169046121,-0.0220189637,1.4 788097874\C,1.4266984856,-0.0126633597,2.0856875935\C,1.5247159091,0.1 23323046,3.6006975284\C,0.6823978764,1.2143031685,4.2319044861\H,0.819 7105061,1.2477929724,5.3168298849\H,1.0172255518,2.1734535218,3.824462 8011\H,-0.379046423,1.0979640961,4.0053271663\C,2.9506902618,0.0770520 93,4.1175569748\H,2.9847044232,0.0282282087,5.209708264\H,3.5112872183 ,-0.7627003911,3.6968105441\H,3.4503365196,1.0010795756,3.8089657492\O ,0.8096724247,-1.2255697486,4.1418225957\H,1.3181493505,-2.0341902182, 3.9142836702\H,0.6987436113,-1.2172545793,5.11722866\H,1.9871594736,-0 .9054042395,1.784626479\H,1.9850340238,0.8392041409,1.6805416244\H,-0. 5208142843,0.881459573,1.7863306182\H,-0.5539073553,-0.8801383375,1.85 08327111\C,-1.4441006808,0.073353658,-0.5627899577\H,-1.4684122119,0.1 052413292,-1.6588432406\H,-2.0544274343,-0.7771888739,-0.2386436069\H, -1.9002254197,0.9938155448,-0.1831075286\C,0.6546556053,-1.3212965662, -0.6379002472\H,0.5900127495,-1.314382733,-1.7329107006\H,1.7131067316 ,-1.38520857,-0.3679672027\H,0.1484117049,-2.224924868,-0.2802246284\O ,0.7541072919,1.1083943927,-0.4692767564\H,0.7873378749,1.1074027481,- 1.4399922073\\Version=ES64L-G16RevC.01\State=1-A\HF=-466.5540508\RMSD= 4.286e-09\RMSF=3.441e-06\Dipole=0.967816,-1.7177112,3.6802597\Quadrupo le=-9.476156,-6.6686968,16.1448528,-1.3530355,5.6348916,-5.9262332\PG= C01 [X(C8H19O2)]\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 1 hours 33 minutes 14.4 seconds. Elapsed time: 0 days 0 hours 7 minutes 57.9 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:07:06 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-13362/556339/Gau-13283.chk" ------------------------------------------------- C8H19O2(+1) protonated 2,5-dimethylhexan-2,5-diol ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0031201711,-0.0538111724,-0.0638666335 C,0,0.0169046121,-0.0220189637,1.4788097874 C,0,1.4266984856,-0.0126633597,2.0856875935 C,0,1.5247159091,0.123323046,3.6006975284 C,0,0.6823978764,1.2143031685,4.2319044861 H,0,0.8197105061,1.2477929724,5.3168298849 H,0,1.0172255518,2.1734535218,3.8244628011 H,0,-0.379046423,1.0979640961,4.0053271663 C,0,2.9506902618,0.077052093,4.1175569748 H,0,2.9847044232,0.0282282087,5.209708264 H,0,3.5112872183,-0.7627003911,3.6968105441 H,0,3.4503365196,1.0010795756,3.8089657492 O,0,0.8096724247,-1.2255697486,4.1418225957 H,0,1.3181493505,-2.0341902182,3.9142836702 H,0,0.6987436113,-1.2172545793,5.11722866 H,0,1.9871594736,-0.9054042395,1.784626479 H,0,1.9850340238,0.8392041409,1.6805416244 H,0,-0.5208142843,0.881459573,1.7863306182 H,0,-0.5539073553,-0.8801383375,1.8508327111 C,0,-1.4441006808,0.073353658,-0.5627899577 H,0,-1.4684122119,0.1052413292,-1.6588432406 H,0,-2.0544274343,-0.7771888739,-0.2386436069 H,0,-1.9002254197,0.9938155448,-0.1831075286 C,0,0.6546556053,-1.3212965662,-0.6379002472 H,0,0.5900127495,-1.314382733,-1.7329107006 H,0,1.7131067316,-1.38520857,-0.3679672027 H,0,0.1484117049,-2.224924868,-0.2802246284 O,0,0.7541072919,1.1083943927,-0.4692767564 H,0,0.7873378749,1.1074027481,-1.4399922073 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(1,20) 1.5361 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.5364 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.4419 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5349 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0954 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0957 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5243 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0962 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.516 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5175 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.6198 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(13,14) 0.9819 calculate D2E/DX2 analytically ! ! R21 R(13,15) 0.9817 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.0959 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0952 calculate D2E/DX2 analytically ! ! R25 R(24,25) 1.0969 calculate D2E/DX2 analytically ! ! R26 R(24,26) 1.0942 calculate D2E/DX2 analytically ! ! R27 R(24,27) 1.0958 calculate D2E/DX2 analytically ! ! R28 R(28,29) 0.9713 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 109.3557 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 112.7516 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 105.0602 calculate D2E/DX2 analytically ! ! A4 A(20,1,24) 110.2719 calculate D2E/DX2 analytically ! ! A5 A(20,1,28) 109.4299 calculate D2E/DX2 analytically ! ! A6 A(24,1,28) 109.8178 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.8045 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 107.0536 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 108.5813 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 109.5627 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.4273 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 107.1508 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.9104 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 110.8571 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 109.0529 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 108.2246 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 105.3834 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 105.7213 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.2521 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 113.344 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 103.2599 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 113.7193 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 102.4114 calculate D2E/DX2 analytically ! ! A24 A(9,4,13) 106.001 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4185 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 107.7982 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.1583 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.6923 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 109.3375 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.2753 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 111.7581 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 111.9625 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 107.8851 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 109.5041 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 107.7534 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 107.7959 calculate D2E/DX2 analytically ! ! A37 A(4,13,14) 112.3199 calculate D2E/DX2 analytically ! ! A38 A(4,13,15) 112.0091 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 107.2007 calculate D2E/DX2 analytically ! ! A40 A(1,20,21) 110.3575 calculate D2E/DX2 analytically ! ! A41 A(1,20,22) 111.3695 calculate D2E/DX2 analytically ! ! A42 A(1,20,23) 110.4481 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 107.8065 calculate D2E/DX2 analytically ! ! A44 A(21,20,23) 108.2269 calculate D2E/DX2 analytically ! ! A45 A(22,20,23) 108.5301 calculate D2E/DX2 analytically ! ! A46 A(1,24,25) 110.046 calculate D2E/DX2 analytically ! ! A47 A(1,24,26) 111.4832 calculate D2E/DX2 analytically ! ! A48 A(1,24,27) 111.2496 calculate D2E/DX2 analytically ! ! A49 A(25,24,26) 107.676 calculate D2E/DX2 analytically ! ! A50 A(25,24,27) 107.6864 calculate D2E/DX2 analytically ! ! A51 A(26,24,27) 108.5545 calculate D2E/DX2 analytically ! ! A52 A(1,28,29) 107.3373 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -174.6876 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,18) -53.4809 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,19) 61.8938 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 62.2511 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,18) -176.5421 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,19) -61.1675 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) -57.3234 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,18) 63.8834 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,19) 179.2581 calculate D2E/DX2 analytically ! ! D10 D(2,1,20,21) 177.0544 calculate D2E/DX2 analytically ! ! D11 D(2,1,20,22) -63.2467 calculate D2E/DX2 analytically ! ! D12 D(2,1,20,23) 57.4241 calculate D2E/DX2 analytically ! ! D13 D(24,1,20,21) -58.4238 calculate D2E/DX2 analytically ! ! D14 D(24,1,20,22) 61.2752 calculate D2E/DX2 analytically ! ! D15 D(24,1,20,23) -178.0541 calculate D2E/DX2 analytically ! ! D16 D(28,1,20,21) 62.4755 calculate D2E/DX2 analytically ! ! D17 D(28,1,20,22) -177.8256 calculate D2E/DX2 analytically ! ! D18 D(28,1,20,23) -57.1548 calculate D2E/DX2 analytically ! ! D19 D(2,1,24,25) 178.0566 calculate D2E/DX2 analytically ! ! D20 D(2,1,24,26) -62.54 calculate D2E/DX2 analytically ! ! D21 D(2,1,24,27) 58.7895 calculate D2E/DX2 analytically ! ! D22 D(20,1,24,25) 55.5075 calculate D2E/DX2 analytically ! ! D23 D(20,1,24,26) 174.9108 calculate D2E/DX2 analytically ! ! D24 D(20,1,24,27) -63.7597 calculate D2E/DX2 analytically ! ! D25 D(28,1,24,25) -65.1596 calculate D2E/DX2 analytically ! ! D26 D(28,1,24,26) 54.2437 calculate D2E/DX2 analytically ! ! D27 D(28,1,24,27) 175.5732 calculate D2E/DX2 analytically ! ! D28 D(2,1,28,29) 178.4599 calculate D2E/DX2 analytically ! ! D29 D(20,1,28,29) -64.2263 calculate D2E/DX2 analytically ! ! D30 D(24,1,28,29) 56.9483 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,4) 175.5723 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,16) -59.7684 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,17) 56.2302 calculate D2E/DX2 analytically ! ! D34 D(18,2,3,4) 55.775 calculate D2E/DX2 analytically ! ! D35 D(18,2,3,16) -179.5657 calculate D2E/DX2 analytically ! ! D36 D(18,2,3,17) -63.5671 calculate D2E/DX2 analytically ! ! D37 D(19,2,3,4) -62.0194 calculate D2E/DX2 analytically ! ! D38 D(19,2,3,16) 62.6399 calculate D2E/DX2 analytically ! ! D39 D(19,2,3,17) 178.6386 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -47.3809 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 178.0832 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,13) 63.8687 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,5) -173.3591 calculate D2E/DX2 analytically ! ! D44 D(16,3,4,9) 52.1051 calculate D2E/DX2 analytically ! ! D45 D(16,3,4,13) -62.1094 calculate D2E/DX2 analytically ! ! D46 D(17,3,4,5) 73.9066 calculate D2E/DX2 analytically ! ! D47 D(17,3,4,9) -60.6293 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,13) -174.8438 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -179.4655 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) -61.5096 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,8) 57.5911 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,6) -45.0962 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,7) 72.8596 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,8) -168.0397 calculate D2E/DX2 analytically ! ! D55 D(13,4,5,6) 68.794 calculate D2E/DX2 analytically ! ! D56 D(13,4,5,7) -173.2502 calculate D2E/DX2 analytically ! ! D57 D(13,4,5,8) -54.1495 calculate D2E/DX2 analytically ! ! D58 D(3,4,9,10) -171.6049 calculate D2E/DX2 analytically ! ! D59 D(3,4,9,11) -48.3361 calculate D2E/DX2 analytically ! ! D60 D(3,4,9,12) 70.1152 calculate D2E/DX2 analytically ! ! D61 D(5,4,9,10) 52.6839 calculate D2E/DX2 analytically ! ! D62 D(5,4,9,11) 175.9527 calculate D2E/DX2 analytically ! ! D63 D(5,4,9,12) -65.5961 calculate D2E/DX2 analytically ! ! D64 D(13,4,9,10) -59.0452 calculate D2E/DX2 analytically ! ! D65 D(13,4,9,11) 64.2236 calculate D2E/DX2 analytically ! ! D66 D(13,4,9,12) -177.3251 calculate D2E/DX2 analytically ! ! D67 D(3,4,13,14) 66.6 calculate D2E/DX2 analytically ! ! D68 D(3,4,13,15) -172.6868 calculate D2E/DX2 analytically ! ! D69 D(5,4,13,14) -172.2573 calculate D2E/DX2 analytically ! ! D70 D(5,4,13,15) -51.5441 calculate D2E/DX2 analytically ! ! D71 D(9,4,13,14) -52.8121 calculate D2E/DX2 analytically ! ! D72 D(9,4,13,15) 67.9011 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 0.003120 -0.053811 -0.063867 2 6 0 0.016905 -0.022019 1.478810 3 6 0 1.426698 -0.012663 2.085688 4 6 0 1.524716 0.123323 3.600698 5 6 0 0.682398 1.214303 4.231904 6 1 0 0.819711 1.247793 5.316830 7 1 0 1.017226 2.173454 3.824463 8 1 0 -0.379046 1.097964 4.005327 9 6 0 2.950690 0.077052 4.117557 10 1 0 2.984704 0.028228 5.209708 11 1 0 3.511287 -0.762700 3.696811 12 1 0 3.450337 1.001080 3.808966 13 8 0 0.809672 -1.225570 4.141823 14 1 0 1.318149 -2.034190 3.914284 15 1 0 0.698744 -1.217255 5.117229 16 1 0 1.987159 -0.905404 1.784626 17 1 0 1.985034 0.839204 1.680542 18 1 0 -0.520814 0.881460 1.786331 19 1 0 -0.553907 -0.880138 1.850833 20 6 0 -1.444101 0.073354 -0.562790 21 1 0 -1.468412 0.105241 -1.658843 22 1 0 -2.054427 -0.777189 -0.238644 23 1 0 -1.900225 0.993816 -0.183108 24 6 0 0.654656 -1.321297 -0.637900 25 1 0 0.590013 -1.314383 -1.732911 26 1 0 1.713107 -1.385209 -0.367967 27 1 0 0.148412 -2.224925 -0.280225 28 8 0 0.754107 1.108394 -0.469277 29 1 0 0.787338 1.107403 -1.439992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543066 0.000000 3 C 2.578537 1.534896 0.000000 4 C 3.971859 2.607111 1.524255 0.000000 5 C 4.530252 3.090454 2.581797 1.515968 0.000000 6 H 5.595792 4.121567 3.521003 2.169464 1.094093 7 H 4.594369 3.364941 2.823139 2.123830 1.094572 8 H 4.246290 2.791851 2.859934 2.176686 1.091575 9 C 5.117577 3.947138 2.541475 1.517461 2.539993 10 H 6.058644 4.767595 3.491212 2.174747 2.768301 11 H 5.191575 4.204622 2.739303 2.177324 3.492490 12 H 5.291023 4.273735 2.844727 2.126463 2.808171 13 O 4.439748 3.027978 2.465675 1.619758 2.444850 14 H 4.634316 3.416666 2.728024 2.189947 3.325323 15 H 5.355487 3.889934 3.342334 2.186149 2.587767 16 H 2.842279 2.180779 1.096239 2.137814 3.490664 17 H 2.787188 2.157761 1.096157 2.100328 2.889120 18 H 2.138333 1.095438 2.163764 2.837409 2.745785 19 H 2.158511 1.095717 2.174964 2.896487 3.403621 20 C 1.536081 2.512322 3.906830 5.113805 5.367761 21 H 2.175926 3.473792 4.734668 6.051604 6.368431 22 H 2.187996 2.794699 4.255027 5.325573 5.607321 23 H 2.175882 2.732998 4.150765 5.177370 5.119657 24 C 1.536402 2.564237 3.118734 4.561759 5.490449 25 H 2.172370 3.509103 4.120220 5.602503 6.479337 26 H 2.188413 2.854115 2.826010 4.249877 5.383181 27 H 2.186700 2.822107 3.482192 4.740257 5.698486 28 O 1.441895 2.369883 2.870016 4.257804 4.702921 29 H 1.963959 3.223130 3.754164 5.188515 5.673875 6 7 8 9 10 6 H 0.000000 7 H 1.767207 0.000000 8 H 1.783117 1.771712 0.000000 9 C 2.711082 2.866895 3.484538 0.000000 10 H 2.487169 3.223642 3.729569 1.093771 0.000000 11 H 3.729763 3.854561 4.323419 1.093838 1.786538 12 H 3.042156 2.700876 3.835638 1.094852 1.767861 13 O 2.738296 3.420110 2.613521 2.506266 2.728214 14 H 3.603747 4.219347 3.563587 2.676538 2.951119 15 H 2.476072 3.642743 2.785353 2.783134 2.604879 16 H 4.298332 3.818517 3.813650 2.708538 3.687540 17 H 3.840249 2.704306 3.325727 2.729911 3.756600 18 H 3.794158 2.861608 2.234036 4.258290 4.973548 19 H 4.292791 3.960820 2.930070 4.282109 4.962756 20 C 6.408906 5.451287 4.801235 6.420269 7.275856 21 H 7.429734 6.365732 5.852781 7.272968 8.186158 22 H 6.574535 5.886440 4.932990 6.690098 7.464991 23 H 6.140999 5.095457 4.457333 6.547332 7.340120 24 C 6.487394 5.679562 5.336752 5.462740 6.437769 25 H 7.504422 6.575098 6.299672 6.460407 7.465729 26 H 6.328331 5.542995 5.446922 4.877473 5.892812 27 H 6.620984 6.078571 5.448464 5.700206 6.577280 28 O 5.788157 4.431679 4.615867 5.189189 6.196224 29 H 6.758358 5.376225 5.568846 6.052113 7.086011 11 12 13 14 15 11 H 0.000000 12 H 1.768393 0.000000 13 O 2.776870 3.470139 0.000000 14 H 2.544373 3.710819 0.981932 0.000000 15 H 3.183490 3.768796 0.981729 1.580545 0.000000 16 H 2.449444 3.142215 2.654309 2.501434 3.586573 17 H 2.993474 2.589113 3.420917 3.700099 4.206469 18 H 4.755107 4.458184 3.429010 4.051047 4.121505 19 H 4.466233 4.838102 2.688365 3.015669 3.514559 20 C 6.587796 6.627853 5.375879 5.667094 6.206453 21 H 7.364357 7.409018 6.372476 6.588007 7.236070 22 H 6.816538 7.060298 5.252866 5.495556 6.038127 23 H 6.886478 6.675718 5.565450 6.026224 6.303732 24 C 5.221311 5.743159 4.783194 4.655193 5.756238 25 H 6.190321 6.652459 5.879509 5.739260 6.851691 26 H 4.488139 5.114597 4.602161 4.349120 5.580727 27 H 5.409606 6.166951 4.581537 4.358734 5.518221 28 O 5.334728 5.058115 5.168434 5.423060 6.051508 29 H 6.107694 5.886801 6.049786 6.230541 6.957660 16 17 18 19 20 16 H 0.000000 17 H 1.747712 0.000000 18 H 3.079418 2.508436 0.000000 19 H 2.542055 3.071052 1.763089 0.000000 20 C 4.271051 4.168696 2.650257 2.743568 0.000000 21 H 4.981954 4.859679 3.656457 3.758340 1.096787 22 H 4.521558 4.755339 3.033744 2.574504 1.095898 23 H 4.752975 4.311883 2.407091 3.075904 1.095198 24 C 2.795920 3.436982 3.480052 2.801613 2.521006 25 H 3.806882 4.270325 4.294266 3.786864 2.726282 26 H 2.222381 3.036173 3.843070 3.212090 3.483291 27 H 3.063615 4.075129 3.790533 2.615934 2.810342 28 O 3.264335 2.491859 2.600902 3.323864 2.431496 29 H 3.986117 3.353228 3.488764 4.071706 2.611141 21 22 23 24 25 21 H 0.000000 22 H 1.771740 0.000000 23 H 1.775901 1.778572 0.000000 24 C 2.754043 2.791879 3.477643 0.000000 25 H 2.501586 3.084554 3.732419 1.096939 0.000000 26 H 3.742975 3.818472 4.330138 1.094197 1.769019 27 H 3.153472 2.636317 3.816626 1.095791 1.770422 28 O 2.713112 3.390646 2.672172 2.437565 2.737434 29 H 2.478030 3.615322 2.969117 2.561159 2.447403 26 27 28 29 26 H 0.000000 27 H 1.777946 0.000000 28 O 2.673574 3.393173 0.000000 29 H 2.866949 3.585763 0.971285 0.000000 Stoichiometry C8H19O2(1+) Framework group C1[X(C8H19O2)] Deg. of freedom 81 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 2.022491 0.002213 0.015243 2 6 0 0.582710 0.466553 -0.288844 3 6 0 -0.500477 -0.443790 0.306041 4 6 0 -1.947479 0.004747 0.137657 5 6 0 -2.244592 1.452171 0.476548 6 1 0 -3.304328 1.685745 0.337114 7 1 0 -2.006913 1.603745 1.534197 8 1 0 -1.641153 2.145187 -0.112625 9 6 0 -2.951902 -0.975745 0.714249 10 1 0 -3.978806 -0.705465 0.452042 11 1 0 -2.751438 -2.002367 0.394338 12 1 0 -2.866120 -0.942436 1.805227 13 8 0 -2.162246 -0.028144 -1.467463 14 1 0 -2.122791 -0.939695 -1.830379 15 1 0 -3.028342 0.351875 -1.730627 16 1 0 -0.410239 -1.464241 -0.084187 17 1 0 -0.345191 -0.524779 1.388116 18 1 0 0.477897 1.477210 0.120512 19 1 0 0.462924 0.543945 -1.375241 20 6 0 3.016552 1.049448 -0.508861 21 1 0 4.043828 0.761068 -0.254929 22 1 0 2.955675 1.147556 -1.598660 23 1 0 2.814311 2.027528 -0.059509 24 6 0 2.339955 -1.378014 -0.580342 25 1 0 3.381569 -1.648612 -0.367998 26 1 0 1.700669 -2.155932 -0.152059 27 1 0 2.210591 -1.380317 -1.668468 28 8 0 2.101342 -0.056242 1.453793 29 1 0 2.991536 -0.370429 1.682345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2353460 0.6131549 0.6105073 Standard basis: 6-31G(d) (6D, 7F) There are 188 symmetry adapted cartesian basis functions of A symmetry. There are 188 symmetry adapted basis functions of A symmetry. 188 basis functions, 356 primitive gaussians, 188 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.7678657209 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 188 RedAO= T EigKep= 2.43D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Initial guess from the checkpoint file: "/scratch/webmo-13362/556339/Gau-13283.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= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1645 705. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1659 456. Error on total polarization charges = 0.00771 SCF Done: E(RB3LYP) = -466.554050801 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 188 NBasis= 188 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 188 NOA= 41 NOB= 41 NVA= 147 NVB= 147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 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=170039895. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.70D-15 1.11D-09 XBig12= 5.55D+01 1.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.70D-15 1.11D-09 XBig12= 2.26D+00 1.98D-01. 87 vectors produced by pass 2 Test12= 6.70D-15 1.11D-09 XBig12= 1.28D-02 1.92D-02. 87 vectors produced by pass 3 Test12= 6.70D-15 1.11D-09 XBig12= 1.43D-05 4.98D-04. 87 vectors produced by pass 4 Test12= 6.70D-15 1.11D-09 XBig12= 7.74D-09 9.59D-06. 32 vectors produced by pass 5 Test12= 6.70D-15 1.11D-09 XBig12= 4.16D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 6.70D-15 1.11D-09 XBig12= 2.12D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 90 vectors. Isotropic polarizability for W= 0.000000 115.28 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30279 -19.14454 -10.31486 -10.24778 -10.21031 Alpha occ. eigenvalues -- -10.20823 -10.20804 -10.19270 -10.17607 -10.17463 Alpha occ. eigenvalues -- -1.15916 -1.01768 -0.85985 -0.79801 -0.74566 Alpha occ. eigenvalues -- -0.73133 -0.69159 -0.67180 -0.64890 -0.62339 Alpha occ. eigenvalues -- -0.57254 -0.52836 -0.50425 -0.49412 -0.47220 Alpha occ. eigenvalues -- -0.46148 -0.44314 -0.43792 -0.42398 -0.41730 Alpha occ. eigenvalues -- -0.41382 -0.40659 -0.39518 -0.38785 -0.38048 Alpha occ. eigenvalues -- -0.36505 -0.36302 -0.35125 -0.34174 -0.31966 Alpha occ. eigenvalues -- -0.26992 Alpha virt. eigenvalues -- -0.01341 0.02929 0.06869 0.07470 0.09817 Alpha virt. eigenvalues -- 0.11228 0.11662 0.12674 0.13839 0.14258 Alpha virt. eigenvalues -- 0.14641 0.15135 0.16147 0.16421 0.17287 Alpha virt. eigenvalues -- 0.17734 0.17888 0.18702 0.19236 0.21354 Alpha virt. eigenvalues -- 0.21866 0.22776 0.23179 0.24133 0.24942 Alpha virt. eigenvalues -- 0.26165 0.27784 0.28341 0.47093 0.48019 Alpha virt. eigenvalues -- 0.49191 0.50278 0.51515 0.53502 0.53923 Alpha virt. eigenvalues -- 0.56267 0.58118 0.58858 0.59698 0.61972 Alpha virt. eigenvalues -- 0.65843 0.66060 0.67489 0.68580 0.69935 Alpha virt. eigenvalues -- 0.71292 0.73284 0.75107 0.77105 0.80254 Alpha virt. eigenvalues -- 0.81651 0.83232 0.83914 0.85109 0.86279 Alpha virt. eigenvalues -- 0.86558 0.87091 0.88708 0.89240 0.89721 Alpha virt. eigenvalues -- 0.90429 0.91330 0.91580 0.92197 0.93228 Alpha virt. eigenvalues -- 0.94277 0.95859 0.96930 0.97737 1.00317 Alpha virt. eigenvalues -- 1.01716 1.02778 1.04347 1.05944 1.07669 Alpha virt. eigenvalues -- 1.10241 1.14438 1.18399 1.24148 1.33252 Alpha virt. eigenvalues -- 1.34925 1.35969 1.39060 1.42695 1.44704 Alpha virt. eigenvalues -- 1.46920 1.54062 1.55431 1.59198 1.63757 Alpha virt. eigenvalues -- 1.65841 1.66316 1.69018 1.71973 1.73687 Alpha virt. eigenvalues -- 1.77013 1.83086 1.85115 1.86416 1.88058 Alpha virt. eigenvalues -- 1.89377 1.89723 1.92081 1.93961 1.96655 Alpha virt. eigenvalues -- 2.02638 2.03615 2.05839 2.07735 2.11324 Alpha virt. eigenvalues -- 2.11879 2.13843 2.17112 2.19141 2.21476 Alpha virt. eigenvalues -- 2.22173 2.22752 2.24435 2.25101 2.27192 Alpha virt. eigenvalues -- 2.28615 2.30654 2.32151 2.38858 2.43119 Alpha virt. eigenvalues -- 2.45635 2.47541 2.51975 2.58205 2.61285 Alpha virt. eigenvalues -- 2.65286 2.66913 2.72521 2.78729 2.80462 Alpha virt. eigenvalues -- 2.83263 2.92973 3.66569 3.79407 4.13079 Alpha virt. eigenvalues -- 4.21168 4.27368 4.29998 4.31224 4.47018 Alpha virt. eigenvalues -- 4.56418 4.68135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.575633 0.381849 -0.023486 0.003191 0.000127 -0.000000 2 C 0.381849 5.112515 0.347774 -0.031162 -0.005189 0.000132 3 C -0.023486 0.347774 5.124419 0.363724 -0.058735 0.004665 4 C 0.003191 -0.031162 0.363724 4.832017 0.383171 -0.026363 5 C 0.000127 -0.005189 -0.058735 0.383171 5.163656 0.367121 6 H -0.000000 0.000132 0.004665 -0.026363 0.367121 0.512143 7 H -0.000032 -0.000265 -0.002469 -0.026344 0.371303 -0.021237 8 H -0.000047 0.002466 -0.006947 -0.023744 0.367498 -0.026581 9 C -0.000081 0.003885 -0.065988 0.392130 -0.068078 -0.005951 10 H 0.000001 -0.000126 0.004636 -0.023880 -0.005140 0.003891 11 H -0.000002 0.000011 -0.005517 -0.025049 0.004878 0.000002 12 H -0.000001 -0.000020 -0.001667 -0.024947 -0.002111 0.000134 13 O 0.000006 -0.000866 -0.043251 0.086125 -0.041187 -0.001611 14 H -0.000017 0.000029 -0.000948 -0.005397 0.003458 -0.000081 15 H 0.000003 -0.000021 0.003492 -0.005084 -0.001185 0.002949 16 H -0.004143 -0.038060 0.364116 -0.030704 0.005163 -0.000127 17 H -0.006163 -0.034424 0.368581 -0.033093 -0.003622 -0.000052 18 H -0.028802 0.363107 -0.036981 -0.007718 0.004055 0.000025 19 H -0.029826 0.368525 -0.036263 -0.005549 -0.000840 -0.000031 20 C 0.387702 -0.066250 0.004816 -0.000066 -0.000006 -0.000000 21 H -0.024758 0.005280 -0.000147 0.000001 0.000000 0.000000 22 H -0.023872 -0.001713 -0.000118 -0.000006 0.000000 -0.000000 23 H -0.025348 -0.007668 -0.000021 -0.000002 -0.000005 0.000000 24 C 0.376216 -0.061712 -0.008986 0.000066 -0.000001 0.000000 25 H -0.025680 0.005409 0.000099 0.000000 0.000000 -0.000000 26 H -0.026083 -0.007799 0.001464 -0.000001 -0.000002 0.000000 27 H -0.022654 -0.002462 0.000320 -0.000019 0.000000 -0.000000 28 O 0.234307 -0.065836 -0.002783 0.000210 -0.000001 -0.000000 29 H -0.021733 0.008325 0.000191 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000032 -0.000047 -0.000081 0.000001 -0.000002 -0.000001 2 C -0.000265 0.002466 0.003885 -0.000126 0.000011 -0.000020 3 C -0.002469 -0.006947 -0.065988 0.004636 -0.005517 -0.001667 4 C -0.026344 -0.023744 0.392130 -0.023880 -0.025049 -0.024947 5 C 0.371303 0.367498 -0.068078 -0.005140 0.004878 -0.002111 6 H -0.021237 -0.026581 -0.005951 0.003891 0.000002 0.000134 7 H 0.483730 -0.020010 -0.001223 0.000026 -0.000036 0.000978 8 H -0.020010 0.498116 0.004556 -0.000057 -0.000152 -0.000020 9 C -0.001223 0.004556 5.159670 0.364852 0.366929 0.364467 10 H 0.000026 -0.000057 0.364852 0.510467 -0.026136 -0.020662 11 H -0.000036 -0.000152 0.366929 -0.026136 0.509697 -0.021185 12 H 0.000978 -0.000020 0.364467 -0.020662 -0.021185 0.492602 13 O 0.002546 -0.001315 -0.038920 -0.001454 -0.001860 0.002857 14 H -0.000110 0.000005 0.000506 -0.000138 0.002560 -0.000087 15 H -0.000149 -0.000133 0.000432 0.002140 -0.000193 -0.000091 16 H 0.000025 -0.000052 -0.005769 -0.000070 0.004679 0.000044 17 H 0.001610 0.000175 -0.000682 0.000020 -0.000049 0.001396 18 H 0.000219 0.002160 -0.000001 0.000002 0.000004 -0.000003 19 H 0.000063 0.000777 0.000147 0.000003 -0.000006 -0.000004 20 C 0.000000 0.000006 0.000001 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 -0.000001 -0.000002 0.000000 -0.000003 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 26 H -0.000000 -0.000000 0.000006 -0.000000 -0.000006 -0.000000 27 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 28 O 0.000004 -0.000001 -0.000000 -0.000000 0.000000 -0.000002 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000006 -0.000017 0.000003 -0.004143 -0.006163 -0.028802 2 C -0.000866 0.000029 -0.000021 -0.038060 -0.034424 0.363107 3 C -0.043251 -0.000948 0.003492 0.364116 0.368581 -0.036981 4 C 0.086125 -0.005397 -0.005084 -0.030704 -0.033093 -0.007718 5 C -0.041187 0.003458 -0.001185 0.005163 -0.003622 0.004055 6 H -0.001611 -0.000081 0.002949 -0.000127 -0.000052 0.000025 7 H 0.002546 -0.000110 -0.000149 0.000025 0.001610 0.000219 8 H -0.001315 0.000005 -0.000133 -0.000052 0.000175 0.002160 9 C -0.038920 0.000506 0.000432 -0.005769 -0.000682 -0.000001 10 H -0.001454 -0.000138 0.002140 -0.000070 0.000020 0.000002 11 H -0.001860 0.002560 -0.000193 0.004679 -0.000049 0.000004 12 H 0.002857 -0.000087 -0.000091 0.000044 0.001396 -0.000003 13 O 8.169929 0.243117 0.243322 -0.002605 0.002506 -0.000061 14 H 0.243117 0.254879 -0.009774 0.002801 -0.000113 0.000017 15 H 0.243322 -0.009774 0.254677 -0.000088 -0.000100 -0.000020 16 H -0.002605 0.002801 -0.000088 0.548363 -0.026261 0.004795 17 H 0.002506 -0.000113 -0.000100 -0.026261 0.511577 -0.003441 18 H -0.000061 0.000017 -0.000020 0.004795 -0.003441 0.572066 19 H 0.004747 -0.000027 -0.000077 -0.003692 0.004710 -0.031992 20 C -0.000000 0.000000 -0.000000 0.000023 0.000437 -0.008022 21 H 0.000000 -0.000000 0.000000 0.000002 -0.000004 -0.000028 22 H -0.000000 -0.000000 -0.000000 0.000001 -0.000017 0.000312 23 H 0.000000 0.000000 -0.000000 0.000002 0.000003 0.006052 24 C 0.000001 -0.000001 -0.000000 0.003881 -0.000142 0.006236 25 H -0.000000 0.000000 0.000000 -0.000132 -0.000040 -0.000167 26 H -0.000003 -0.000004 0.000000 0.002944 0.000878 -0.000099 27 H -0.000001 0.000008 -0.000000 0.000056 0.000013 -0.000115 28 O -0.000001 0.000000 0.000000 -0.000263 0.013855 0.001024 29 H 0.000000 -0.000000 -0.000000 -0.000058 -0.000572 -0.000213 19 20 21 22 23 24 1 C -0.029826 0.387702 -0.024758 -0.023872 -0.025348 0.376216 2 C 0.368525 -0.066250 0.005280 -0.001713 -0.007668 -0.061712 3 C -0.036263 0.004816 -0.000147 -0.000118 -0.000021 -0.008986 4 C -0.005549 -0.000066 0.000001 -0.000006 -0.000002 0.000066 5 C -0.000840 -0.000006 0.000000 0.000000 -0.000005 -0.000001 6 H -0.000031 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 H 0.000063 0.000000 -0.000000 0.000000 0.000000 0.000000 8 H 0.000777 0.000006 -0.000000 0.000000 -0.000004 -0.000001 9 C 0.000147 0.000001 -0.000000 0.000000 0.000000 -0.000002 10 H 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H -0.000006 0.000000 -0.000000 0.000000 0.000000 -0.000003 12 H -0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.004747 -0.000000 0.000000 -0.000000 0.000000 0.000001 14 H -0.000027 0.000000 -0.000000 -0.000000 0.000000 -0.000001 15 H -0.000077 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 H -0.003692 0.000023 0.000002 0.000001 0.000002 0.003881 17 H 0.004710 0.000437 -0.000004 -0.000017 0.000003 -0.000142 18 H -0.031992 -0.008022 -0.000028 0.000312 0.006052 0.006236 19 H 0.566430 -0.001389 -0.000062 0.002079 0.000090 -0.002711 20 C -0.001389 5.202081 0.361490 0.348957 0.362669 -0.074836 21 H -0.000062 0.361490 0.564775 -0.026854 -0.028985 -0.006125 22 H 0.002079 0.348957 -0.026854 0.571738 -0.026483 0.000000 23 H 0.000090 0.362669 -0.028985 -0.026483 0.560325 0.006056 24 C -0.002711 -0.074836 -0.006125 0.000000 0.006056 5.215007 25 H -0.000042 -0.007092 0.004473 0.000158 -0.000035 0.363822 26 H 0.000208 0.005826 -0.000077 -0.000110 -0.000192 0.363709 27 H 0.001801 0.000499 0.000104 0.000254 -0.000126 0.349818 28 O 0.003161 -0.050692 -0.001541 0.003682 0.001309 -0.051903 29 H -0.000257 -0.003804 0.004138 -0.000126 -0.000460 -0.004797 25 26 27 28 29 1 C -0.025680 -0.026083 -0.022654 0.234307 -0.021733 2 C 0.005409 -0.007799 -0.002462 -0.065836 0.008325 3 C 0.000099 0.001464 0.000320 -0.002783 0.000191 4 C 0.000000 -0.000001 -0.000019 0.000210 0.000005 5 C 0.000000 -0.000002 0.000000 -0.000001 0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 0.000004 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000001 -0.000000 9 C -0.000000 0.000006 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000006 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000002 0.000000 13 O -0.000000 -0.000003 -0.000001 -0.000001 0.000000 14 H 0.000000 -0.000004 0.000008 0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000132 0.002944 0.000056 -0.000263 -0.000058 17 H -0.000040 0.000878 0.000013 0.013855 -0.000572 18 H -0.000167 -0.000099 -0.000115 0.001024 -0.000213 19 H -0.000042 0.000208 0.001801 0.003161 -0.000257 20 C -0.007092 0.005826 0.000499 -0.050692 -0.003804 21 H 0.004473 -0.000077 0.000104 -0.001541 0.004138 22 H 0.000158 -0.000110 0.000254 0.003682 -0.000126 23 H -0.000035 -0.000192 -0.000126 0.001309 -0.000460 24 C 0.363822 0.363709 0.349818 -0.051903 -0.004797 25 H 0.561939 -0.029520 -0.026980 -0.001715 0.004333 26 H -0.029520 0.555905 -0.026390 0.001253 -0.000404 27 H -0.026980 -0.026390 0.567559 0.003608 -0.000105 28 O -0.001715 0.001253 0.003608 8.346054 0.233748 29 H 0.004333 -0.000404 -0.000105 0.233748 0.373339 Mulliken charges: 1 1 C 0.303697 2 C -0.275733 3 C -0.293993 4 C 0.208488 5 C -0.484328 6 H 0.190974 7 H 0.211368 8 H 0.203306 9 C -0.470884 10 H 0.191624 11 H 0.191433 12 H 0.208323 13 O -0.622021 14 H 0.509317 15 H 0.509900 16 H 0.175128 17 H 0.203015 18 H 0.157591 19 H 0.160028 20 C -0.462350 21 H 0.148320 22 H 0.152115 23 H 0.152824 24 C -0.473593 25 H 0.151171 26 H 0.158495 27 H 0.154813 28 O -0.667478 29 H 0.408450 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303697 2 C 0.041886 3 C 0.084150 4 C 0.208488 5 C 0.121320 9 C 0.120496 13 O 0.397196 20 C -0.009090 24 C -0.009115 28 O -0.259027 APT charges: 1 1 C 0.681658 2 C 0.073029 3 C -0.025712 4 C 0.916989 5 C -0.091181 6 H 0.007659 7 H 0.056397 8 H 0.032807 9 C -0.088808 10 H 0.002671 11 H 0.009877 12 H 0.050520 13 O -0.779372 14 H 0.421374 15 H 0.421441 16 H -0.022306 17 H 0.046259 18 H -0.036388 19 H -0.022883 20 C 0.017487 21 H -0.043885 22 H -0.018346 23 H -0.029526 24 C 0.000631 25 H -0.034407 26 H -0.023645 27 H -0.015874 28 O -0.796055 29 H 0.289592 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.681658 2 C 0.013758 3 C -0.001760 4 C 0.916989 5 C 0.005682 9 C -0.025740 13 O 0.063443 20 C -0.074272 24 C -0.073295 28 O -0.506463 Electronic spatial extent (au): = 2105.4309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5200 Y= -1.5621 Z= -4.4210 Tot= 10.6121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2811 YY= -57.3019 ZZ= -53.0270 XY= -0.3859 XZ= 10.6670 YZ= 1.6069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.9223 YY= -13.0986 ZZ= -8.8237 XY= -0.3859 XZ= 10.6670 YZ= 1.6069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.7048 YYY= -1.8255 ZZZ= -18.8172 XYY= -14.7088 XXY= -8.0053 XXZ= -22.6543 XZZ= -30.1887 YZZ= -6.8697 YYZ= -3.5225 XYZ= -6.7919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1529.2269 YYYY= -401.9245 ZZZZ= -284.5343 XXXY= -32.8582 XXXZ= 182.3792 YYYX= 4.5030 YYYZ= 5.6227 ZZZX= 77.4004 ZZZY= 7.0978 XXYY= -369.8313 XXZZ= -282.3490 YYZZ= -116.0176 XXYZ= -8.2747 YYXZ= 20.5916 ZZXY= 2.6319 N-N= 6.077678657209D+02 E-N=-2.286830790040D+03 KE= 4.620097929953D+02 Exact polarizability: 124.620 -1.209 110.073 0.771 0.491 111.141 Approx polarizability: 124.395 -2.706 117.719 2.564 0.721 126.558 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 --- -14.3904 -3.5549 -0.0007 -0.0006 0.0004 6.7840 Low frequencies --- 56.6109 63.0629 119.0205 Diagonal vibrational polarizability: 39.7174885 81.9211187 55.8099007 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 -- 44.6780 62.2009 118.9771 Red. masses -- 3.1847 2.9886 2.1851 Frc consts -- 0.0037 0.0068 0.0182 IR Inten -- 0.1727 2.2937 6.8362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.04 2 6 0.01 -0.06 -0.10 -0.02 0.04 0.12 -0.02 -0.12 -0.11 3 6 0.00 -0.06 -0.11 -0.01 0.05 0.14 -0.01 0.01 0.13 4 6 0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.00 0.02 0.04 5 6 0.05 -0.05 0.17 -0.10 -0.03 0.04 -0.01 0.02 0.04 6 1 0.04 -0.02 0.24 -0.08 -0.04 -0.14 0.01 0.04 -0.10 7 1 0.11 -0.16 0.17 -0.30 -0.08 0.09 -0.16 -0.02 0.08 8 1 0.03 0.00 0.21 -0.01 0.01 0.18 0.07 0.02 0.14 9 6 0.01 -0.06 -0.07 -0.04 -0.07 -0.13 -0.06 0.03 -0.03 10 1 0.01 -0.00 0.01 -0.03 -0.04 -0.15 -0.04 0.12 0.00 11 1 -0.03 -0.03 -0.21 -0.03 -0.04 -0.23 -0.13 0.04 -0.11 12 1 0.07 -0.20 -0.07 -0.09 -0.18 -0.13 -0.04 -0.06 -0.02 13 8 -0.06 0.15 0.00 0.15 0.05 -0.01 0.11 0.03 0.03 14 1 -0.05 0.19 -0.09 0.21 0.06 -0.04 0.15 0.03 0.03 15 1 -0.09 0.14 0.08 0.17 0.04 -0.09 0.12 0.01 -0.03 16 1 -0.04 -0.04 -0.19 0.04 0.03 0.20 -0.02 -0.07 0.36 17 1 0.06 -0.14 -0.13 -0.07 0.12 0.15 0.01 0.27 0.14 18 1 -0.03 -0.04 -0.15 0.03 0.03 0.16 -0.03 -0.03 -0.36 19 1 0.06 -0.11 -0.11 -0.08 0.09 0.13 -0.04 -0.38 -0.13 20 6 0.01 -0.05 -0.08 -0.02 -0.06 -0.15 -0.06 0.05 0.01 21 1 -0.00 0.00 0.00 -0.01 -0.08 -0.22 -0.04 0.09 -0.02 22 1 0.05 -0.19 -0.10 -0.11 -0.12 -0.15 -0.08 0.11 0.02 23 1 -0.03 0.00 -0.22 0.05 -0.03 -0.19 -0.11 0.01 0.07 24 6 0.05 -0.07 0.18 -0.12 -0.04 0.03 0.12 -0.00 -0.03 25 1 0.05 -0.02 0.23 -0.09 -0.05 -0.10 0.09 0.01 0.14 26 1 0.05 -0.03 0.26 -0.07 -0.00 0.15 0.06 -0.03 -0.17 27 1 0.07 -0.20 0.17 -0.26 -0.09 0.04 0.31 0.04 -0.05 28 8 -0.05 0.17 0.01 0.13 0.06 -0.00 -0.07 -0.03 -0.04 29 1 -0.07 0.18 0.08 0.14 0.02 -0.08 -0.03 0.12 0.01 4 5 6 A A A Frequencies -- 128.8892 209.8589 223.1779 Red. masses -- 2.7284 2.4545 1.0874 Frc consts -- 0.0267 0.0637 0.0319 IR Inten -- 2.2039 8.3091 0.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.08 0.03 -0.02 -0.01 0.01 -0.00 2 6 -0.04 -0.09 0.11 -0.05 0.03 -0.03 -0.01 0.01 -0.00 3 6 -0.04 -0.15 -0.00 0.04 -0.02 0.02 0.01 -0.01 -0.01 4 6 -0.01 -0.03 -0.01 0.06 -0.03 0.03 0.01 -0.01 -0.00 5 6 0.15 0.01 -0.02 0.14 -0.02 0.05 0.03 0.00 -0.02 6 1 0.16 0.09 0.11 0.10 -0.03 0.34 0.07 0.05 -0.19 7 1 0.32 0.03 -0.06 0.47 0.04 -0.04 -0.15 -0.04 0.03 8 1 0.13 -0.06 -0.12 -0.04 -0.05 -0.17 0.16 -0.01 0.10 9 6 -0.14 0.10 -0.04 0.03 -0.01 -0.01 0.00 0.02 0.02 10 1 -0.09 0.21 -0.10 0.06 -0.11 -0.23 -0.02 0.26 0.37 11 1 -0.23 0.07 0.00 0.15 -0.04 0.17 -0.27 0.06 -0.32 12 1 -0.20 0.12 -0.03 -0.17 0.16 -0.00 0.33 -0.31 -0.00 13 8 0.01 -0.01 -0.02 0.16 -0.02 0.01 0.01 -0.03 0.01 14 1 -0.05 -0.01 -0.01 0.19 -0.03 0.02 -0.03 -0.04 0.03 15 1 0.04 0.05 -0.03 0.16 -0.04 -0.04 0.04 0.02 -0.02 16 1 -0.08 -0.11 -0.12 0.06 -0.02 0.02 0.02 -0.01 -0.01 17 1 -0.08 -0.28 -0.01 0.08 -0.01 0.01 0.02 -0.01 -0.01 18 1 -0.07 -0.14 0.22 -0.07 0.03 -0.03 -0.01 -0.00 0.02 19 1 -0.05 0.03 0.12 -0.08 0.02 -0.03 -0.01 0.03 0.00 20 6 -0.14 0.09 -0.05 -0.03 -0.01 0.01 0.00 0.01 0.02 21 1 -0.09 0.21 -0.12 -0.05 0.01 0.15 -0.02 0.10 0.23 22 1 -0.22 0.07 -0.05 0.10 -0.09 -0.00 0.18 -0.14 -0.00 23 1 -0.21 0.08 -0.06 -0.08 0.02 -0.08 -0.12 0.06 -0.14 24 6 0.07 0.02 0.01 -0.14 0.02 -0.03 -0.03 0.01 -0.02 25 1 0.11 0.11 -0.08 -0.12 0.02 -0.18 0.03 0.08 -0.21 26 1 0.17 -0.02 0.08 -0.08 0.03 0.07 0.10 -0.01 0.13 27 1 -0.03 -0.00 0.02 -0.30 -0.00 -0.02 -0.24 -0.03 0.01 28 8 0.11 0.01 0.02 -0.15 0.03 -0.02 -0.03 0.00 -0.00 29 1 0.15 0.07 -0.05 -0.18 -0.01 0.04 -0.03 -0.01 0.01 7 8 9 A A A Frequencies -- 232.0828 257.2778 261.5960 Red. masses -- 1.1380 1.2271 1.1942 Frc consts -- 0.0361 0.0479 0.0482 IR Inten -- 0.7111 0.9914 0.3274 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.02 -0.01 2 6 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.03 0.03 3 6 -0.01 0.01 0.01 -0.01 0.04 0.05 -0.00 -0.03 -0.01 4 6 -0.02 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.02 0.01 5 6 -0.05 0.00 0.01 -0.01 0.00 0.00 0.02 -0.02 0.02 6 1 -0.06 -0.02 -0.02 -0.08 -0.09 0.41 0.05 0.04 -0.13 7 1 -0.09 -0.00 0.02 0.43 0.13 -0.12 -0.15 -0.09 0.07 8 1 -0.05 0.02 0.03 -0.29 -0.02 -0.32 0.14 -0.01 0.16 9 6 -0.02 0.00 0.00 -0.05 -0.02 -0.06 -0.05 0.02 0.00 10 1 0.00 -0.15 -0.22 -0.04 0.13 0.07 -0.03 0.04 -0.07 11 1 0.14 -0.03 0.21 -0.17 0.02 -0.25 -0.06 0.00 0.06 12 1 -0.22 0.21 0.01 0.05 -0.21 -0.06 -0.11 0.07 0.01 13 8 -0.02 0.03 0.00 -0.04 -0.01 0.00 0.02 -0.03 0.01 14 1 0.02 0.03 -0.01 0.07 -0.01 0.00 -0.05 -0.05 0.04 15 1 -0.04 -0.01 0.01 -0.11 -0.14 0.05 0.06 0.03 -0.03 16 1 -0.02 -0.00 0.03 0.03 0.00 0.15 -0.01 0.00 -0.09 17 1 -0.02 0.03 0.01 -0.04 0.14 0.07 0.01 -0.11 -0.02 18 1 0.01 -0.01 -0.03 0.01 0.03 -0.03 0.00 -0.01 0.13 19 1 0.01 -0.04 -0.01 -0.00 -0.04 0.01 -0.04 0.13 0.04 20 6 0.02 0.00 0.01 0.05 -0.02 0.01 0.04 -0.03 -0.02 21 1 -0.02 0.19 0.39 0.02 0.01 0.16 0.00 0.04 0.22 22 1 0.32 -0.29 -0.03 0.18 -0.13 -0.01 0.24 -0.23 -0.05 23 1 -0.23 0.09 -0.30 -0.00 0.02 -0.11 -0.05 0.05 -0.24 24 6 0.05 -0.00 -0.02 0.01 0.01 -0.02 -0.00 0.03 -0.03 25 1 0.13 0.12 -0.24 -0.01 -0.03 0.07 -0.12 -0.14 0.33 26 1 0.23 -0.05 0.16 -0.05 0.01 -0.11 -0.27 0.06 -0.36 27 1 -0.19 -0.07 0.01 0.11 0.06 -0.03 0.41 0.18 -0.08 28 8 0.02 -0.02 -0.01 0.04 0.00 -0.00 -0.01 0.03 -0.01 29 1 0.04 0.02 -0.01 0.06 0.06 -0.01 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 279.2363 290.6540 304.4490 Red. masses -- 1.8400 1.0684 1.1175 Frc consts -- 0.0845 0.0532 0.0610 IR Inten -- 1.6584 179.6767 65.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.01 2 6 0.01 0.01 -0.04 -0.00 -0.01 0.01 0.00 0.01 0.02 3 6 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 4 6 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 5 6 0.03 -0.04 0.06 0.00 0.00 -0.01 0.05 0.01 -0.01 6 1 0.06 0.04 -0.05 0.00 0.00 -0.02 0.07 0.06 -0.13 7 1 -0.11 -0.15 0.11 0.00 0.02 -0.02 -0.07 -0.03 0.02 8 1 0.15 -0.02 0.21 0.00 -0.00 -0.02 0.14 -0.02 0.06 9 6 -0.14 0.05 -0.05 0.03 -0.01 0.01 0.03 -0.00 -0.00 10 1 -0.08 0.12 -0.20 0.02 -0.05 0.03 0.02 -0.01 -0.01 11 1 -0.18 0.02 0.02 0.05 -0.01 0.02 0.04 0.00 -0.00 12 1 -0.30 0.09 -0.04 0.05 -0.00 0.01 0.02 0.01 -0.00 13 8 -0.04 -0.07 0.02 0.00 0.01 -0.01 -0.04 0.03 -0.00 14 1 0.05 -0.08 0.05 -0.10 0.01 -0.00 0.60 0.11 -0.13 15 1 -0.10 -0.19 0.04 0.06 0.12 -0.02 -0.35 -0.59 0.14 16 1 0.03 -0.02 0.03 -0.01 -0.00 -0.02 0.03 -0.01 0.03 17 1 0.02 0.03 0.00 -0.02 -0.02 -0.00 -0.01 0.02 0.01 18 1 -0.01 0.02 -0.09 0.00 -0.01 0.01 0.01 -0.00 0.04 19 1 0.01 -0.05 -0.05 -0.00 -0.01 0.01 0.01 0.03 0.02 20 6 0.14 -0.03 0.05 -0.01 -0.01 0.02 -0.03 0.01 -0.01 21 1 0.11 -0.26 -0.09 -0.01 -0.01 0.04 -0.03 0.05 0.01 22 1 0.07 0.19 0.08 0.01 -0.01 0.02 -0.03 -0.03 -0.01 23 1 0.35 -0.08 0.26 -0.02 -0.01 0.02 -0.08 0.01 -0.04 24 6 -0.01 0.03 -0.04 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 25 1 0.04 0.07 -0.25 -0.05 -0.05 -0.00 -0.04 -0.04 0.04 26 1 0.10 0.02 0.12 -0.06 -0.00 -0.04 -0.06 0.00 -0.04 27 1 -0.25 -0.00 -0.01 -0.02 0.01 -0.02 0.03 0.01 -0.00 28 8 0.01 0.06 -0.02 -0.00 -0.03 0.00 -0.01 -0.02 0.01 29 1 0.06 0.22 0.01 0.33 0.91 0.01 0.04 0.10 0.01 13 14 15 A A A Frequencies -- 330.6067 343.8833 358.6162 Red. masses -- 1.8958 2.4088 2.7131 Frc consts -- 0.1221 0.1678 0.2056 IR Inten -- 11.1785 11.5514 3.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 0.03 2 6 0.01 -0.02 -0.02 0.00 -0.10 -0.09 -0.04 -0.09 0.05 3 6 0.01 0.05 0.08 -0.01 -0.07 -0.05 -0.03 -0.10 0.08 4 6 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.02 -0.06 0.03 5 6 0.14 0.02 -0.02 -0.07 -0.03 -0.00 0.03 -0.01 -0.15 6 1 0.20 0.20 -0.15 -0.09 -0.12 0.04 0.04 0.01 -0.27 7 1 0.02 -0.04 0.02 -0.04 -0.01 -0.01 -0.04 0.19 -0.17 8 1 0.33 -0.06 0.09 -0.15 0.02 -0.03 0.08 -0.15 -0.25 9 6 0.04 -0.07 -0.09 -0.01 0.04 0.07 0.01 -0.08 0.06 10 1 0.04 -0.19 -0.21 -0.02 0.08 0.13 -0.01 -0.15 0.09 11 1 0.19 -0.05 -0.08 -0.08 0.01 0.12 0.07 -0.07 0.08 12 1 -0.09 -0.09 -0.08 0.07 0.11 0.06 0.05 -0.04 0.05 13 8 -0.12 -0.03 -0.00 0.05 0.04 -0.02 -0.02 0.15 0.02 14 1 -0.40 -0.06 0.06 0.17 0.07 -0.09 0.03 0.24 -0.19 15 1 -0.05 0.18 0.08 0.03 -0.03 -0.05 -0.03 0.18 0.10 16 1 0.05 -0.01 0.26 -0.08 -0.07 -0.06 -0.04 -0.12 0.11 17 1 -0.04 0.25 0.10 0.03 -0.08 -0.06 -0.06 -0.06 0.09 18 1 0.01 0.04 -0.17 -0.11 -0.03 -0.28 -0.09 -0.08 0.01 19 1 0.02 -0.18 -0.04 0.09 -0.28 -0.12 -0.07 -0.14 0.05 20 6 -0.03 0.04 0.03 0.01 0.08 0.10 0.08 -0.09 -0.00 21 1 -0.03 0.13 0.10 -0.01 0.14 0.24 0.04 -0.25 -0.03 22 1 0.02 0.01 0.02 0.15 0.14 0.10 0.06 -0.08 -0.00 23 1 -0.13 0.04 -0.01 -0.13 0.03 0.15 0.24 -0.06 0.01 24 6 -0.08 -0.00 0.01 -0.16 -0.02 0.00 0.02 0.07 -0.10 25 1 -0.12 -0.12 0.04 -0.23 -0.26 0.06 0.05 0.09 -0.23 26 1 -0.17 0.05 -0.04 -0.36 0.11 -0.05 0.08 -0.03 -0.21 27 1 -0.05 0.04 0.00 -0.11 0.03 -0.00 -0.05 0.26 -0.10 28 8 0.06 0.01 0.02 0.16 0.06 0.00 -0.03 0.13 0.04 29 1 0.02 -0.14 -0.03 0.11 -0.17 -0.12 -0.11 -0.08 0.09 16 17 18 A A A Frequencies -- 397.5409 416.8335 439.2369 Red. masses -- 2.4294 2.4922 2.7713 Frc consts -- 0.2262 0.2551 0.3150 IR Inten -- 1.2051 1.5236 16.3462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.12 0.01 -0.02 0.08 -0.04 -0.07 -0.06 2 6 -0.02 0.04 0.00 0.04 -0.06 -0.04 -0.07 -0.05 0.06 3 6 0.01 -0.03 -0.01 0.01 -0.04 -0.09 -0.11 -0.00 0.01 4 6 -0.01 -0.02 0.06 0.02 0.09 0.02 -0.06 0.10 0.02 5 6 0.00 0.04 -0.11 -0.06 0.11 -0.01 0.01 0.12 0.08 6 1 0.02 0.04 -0.22 -0.08 0.01 -0.04 0.03 0.23 0.15 7 1 -0.05 0.25 -0.13 -0.09 0.18 -0.01 0.08 0.00 0.09 8 1 0.04 -0.10 -0.23 -0.11 0.13 -0.04 0.06 0.12 0.13 9 6 -0.05 -0.07 -0.04 0.04 0.00 -0.12 0.08 -0.04 -0.01 10 1 -0.03 -0.07 -0.13 0.05 -0.04 -0.21 0.01 -0.23 0.08 11 1 0.01 -0.03 -0.12 0.14 0.06 -0.25 0.27 0.02 -0.08 12 1 -0.16 -0.17 -0.03 -0.10 -0.17 -0.10 0.16 -0.11 -0.01 13 8 0.02 0.04 0.17 0.02 -0.07 0.18 0.02 -0.07 -0.10 14 1 0.05 0.07 0.10 0.05 -0.12 0.32 0.09 -0.13 0.08 15 1 0.03 0.06 0.16 0.01 -0.14 0.12 0.01 -0.19 -0.22 16 1 -0.02 0.02 -0.14 -0.13 0.02 -0.29 -0.19 0.01 -0.04 17 1 0.08 -0.16 -0.03 0.10 -0.26 -0.12 -0.12 -0.09 0.01 18 1 0.03 -0.02 0.17 -0.03 -0.03 -0.13 0.02 -0.10 0.20 19 1 -0.12 0.21 0.02 0.14 -0.15 -0.05 -0.15 0.11 0.08 20 6 0.04 0.07 0.06 -0.04 -0.03 -0.02 -0.01 -0.04 0.10 21 1 0.01 0.05 0.17 -0.01 0.02 -0.10 -0.06 -0.11 0.22 22 1 0.19 0.24 0.07 -0.14 -0.12 -0.02 0.16 0.16 0.11 23 1 -0.03 -0.01 0.19 -0.04 -0.00 -0.08 -0.05 -0.13 0.27 24 6 0.00 -0.08 0.07 -0.02 0.03 -0.07 0.06 -0.07 -0.06 25 1 -0.02 -0.06 0.21 -0.02 -0.04 -0.18 0.08 0.02 -0.05 26 1 -0.03 0.03 0.22 -0.03 -0.03 -0.19 0.12 -0.14 -0.09 27 1 0.07 -0.33 0.07 -0.09 0.24 -0.06 0.08 -0.06 -0.06 28 8 0.00 -0.01 -0.13 0.00 0.03 0.09 0.04 0.15 -0.06 29 1 0.01 -0.00 -0.14 -0.01 0.00 0.11 -0.02 -0.05 -0.07 19 20 21 A A A Frequencies -- 459.4259 488.4684 512.1822 Red. masses -- 2.6264 3.6509 3.0455 Frc consts -- 0.3266 0.5132 0.4707 IR Inten -- 32.6978 107.9109 23.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.04 0.03 0.09 -0.01 0.04 -0.08 0.04 2 6 0.09 -0.03 0.08 -0.02 -0.07 0.01 0.09 0.10 -0.07 3 6 0.12 -0.04 0.07 0.03 -0.12 0.06 0.03 0.12 -0.07 4 6 0.13 -0.01 0.02 0.07 0.06 0.28 -0.06 -0.04 0.21 5 6 -0.07 -0.05 -0.01 -0.04 0.11 0.03 0.03 0.01 -0.01 6 1 -0.12 -0.29 -0.01 -0.05 -0.03 -0.09 0.07 0.14 -0.09 7 1 -0.13 0.01 -0.00 -0.14 0.33 0.02 0.05 0.20 -0.04 8 1 -0.21 0.07 -0.01 -0.06 0.05 -0.05 0.15 -0.21 -0.15 9 6 0.04 0.10 -0.05 0.02 -0.01 -0.02 -0.15 -0.12 0.08 10 1 0.10 0.26 -0.13 0.06 0.01 -0.12 -0.12 -0.06 0.01 11 1 -0.09 0.07 -0.03 0.11 0.05 -0.17 -0.14 -0.09 0.00 12 1 -0.06 0.10 -0.04 -0.15 -0.22 0.01 -0.25 -0.21 0.10 13 8 -0.07 0.01 -0.04 -0.03 -0.02 -0.20 0.03 0.02 -0.09 14 1 -0.22 0.00 -0.02 -0.13 -0.08 -0.04 0.05 0.03 -0.11 15 1 -0.13 0.03 0.18 -0.13 -0.16 -0.06 0.06 0.01 -0.17 16 1 0.11 -0.05 0.11 -0.16 -0.06 -0.13 0.04 0.16 -0.18 17 1 0.07 0.01 0.08 0.17 -0.33 0.03 0.21 -0.01 -0.10 18 1 0.15 -0.10 0.27 -0.14 -0.06 -0.06 0.21 0.11 -0.08 19 1 -0.03 0.15 0.11 -0.08 -0.17 0.01 0.18 0.10 -0.08 20 6 -0.04 0.04 0.03 0.10 0.06 -0.06 -0.07 -0.01 0.02 21 1 0.00 0.20 0.03 0.08 -0.02 -0.08 -0.01 0.17 -0.04 22 1 -0.05 0.15 0.04 0.07 -0.02 -0.07 -0.16 -0.01 0.02 23 1 -0.23 -0.04 0.12 0.19 0.11 -0.13 -0.22 -0.05 0.03 24 6 -0.01 -0.12 -0.07 -0.04 0.08 0.06 0.02 -0.09 -0.06 25 1 -0.03 -0.23 -0.12 -0.07 0.01 0.10 0.03 -0.13 -0.15 26 1 -0.08 -0.09 -0.11 -0.10 0.18 0.17 0.02 -0.14 -0.15 27 1 -0.05 -0.04 -0.07 -0.06 -0.04 0.06 -0.02 0.07 -0.06 28 8 -0.08 0.12 -0.02 -0.04 -0.10 -0.02 0.01 0.05 0.06 29 1 -0.16 0.03 0.17 -0.00 0.03 -0.01 -0.02 0.02 0.12 22 23 24 A A A Frequencies -- 536.1976 758.9750 776.1139 Red. masses -- 2.6789 1.8957 1.9345 Frc consts -- 0.4538 0.6434 0.6865 IR Inten -- 7.2485 4.5827 10.4418 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.00 2 6 0.09 -0.08 0.06 0.11 -0.08 -0.04 -0.12 0.02 -0.10 3 6 -0.08 -0.01 0.01 0.06 -0.05 -0.06 -0.05 -0.04 -0.08 4 6 -0.12 0.02 -0.09 0.00 -0.00 -0.01 0.03 -0.01 0.04 5 6 0.00 0.05 0.02 -0.02 0.08 0.02 0.01 0.00 0.01 6 1 0.02 0.21 0.11 -0.03 0.04 0.02 0.00 -0.09 -0.06 7 1 0.11 -0.08 0.01 -0.03 0.11 0.02 -0.06 0.12 0.01 8 1 0.07 0.01 0.04 -0.05 0.10 0.01 -0.03 -0.00 -0.04 9 6 -0.04 -0.06 0.04 -0.04 -0.05 0.03 0.02 0.01 -0.01 10 1 -0.10 -0.21 0.15 -0.04 -0.05 0.00 0.03 0.03 -0.03 11 1 0.06 -0.05 0.05 -0.05 -0.04 0.02 0.01 0.00 -0.00 12 1 0.10 -0.01 0.02 -0.06 -0.05 0.03 -0.02 -0.00 -0.00 13 8 0.02 -0.01 0.02 -0.01 -0.01 0.00 0.03 0.02 -0.01 14 1 0.12 -0.00 0.02 0.06 0.01 -0.03 -0.11 -0.07 0.20 15 1 0.08 0.01 -0.16 0.06 0.05 -0.14 -0.06 -0.08 0.11 16 1 -0.13 -0.03 0.06 0.02 -0.22 0.37 -0.05 -0.21 0.36 17 1 -0.19 0.01 0.02 0.07 0.40 -0.03 0.04 0.45 -0.05 18 1 0.11 -0.10 0.11 0.10 -0.24 0.37 -0.19 -0.15 0.30 19 1 0.07 0.00 0.06 0.16 0.37 -0.01 -0.10 0.44 -0.07 20 6 0.12 0.15 -0.08 -0.06 -0.07 0.03 0.06 0.06 -0.03 21 1 0.19 0.31 -0.18 -0.07 -0.08 0.03 0.06 0.05 -0.06 22 1 0.00 0.11 -0.08 -0.07 -0.07 0.03 0.05 0.05 -0.03 23 1 0.02 0.14 -0.11 -0.08 -0.08 0.05 0.10 0.09 -0.06 24 6 -0.03 -0.05 -0.02 -0.03 0.13 0.06 0.02 -0.08 -0.03 25 1 -0.08 -0.33 -0.12 -0.04 0.08 0.04 0.02 -0.10 -0.05 26 1 -0.20 0.13 0.05 -0.07 0.18 0.07 0.02 -0.10 -0.06 27 1 -0.16 -0.03 -0.01 -0.06 0.16 0.06 0.01 -0.07 -0.03 28 8 -0.11 -0.02 0.01 -0.00 0.00 -0.07 0.03 -0.01 0.13 29 1 -0.15 0.05 0.27 -0.01 0.01 -0.05 0.06 -0.00 0.03 25 26 27 A A A Frequencies -- 784.0874 822.8675 916.8211 Red. masses -- 1.2728 3.0732 1.8901 Frc consts -- 0.4610 1.2260 0.9360 IR Inten -- 306.6299 44.2255 1.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.05 0.04 -0.01 -0.10 0.00 0.05 2 6 0.03 -0.01 0.01 -0.03 0.08 -0.01 0.06 -0.05 0.12 3 6 -0.00 0.01 0.00 0.20 -0.13 0.06 -0.04 0.04 -0.11 4 6 -0.01 0.00 -0.04 0.02 -0.04 -0.14 0.08 -0.01 -0.02 5 6 -0.00 -0.00 -0.01 -0.03 0.23 0.03 0.04 0.03 0.02 6 1 0.00 0.05 0.00 -0.05 0.20 0.10 -0.00 -0.21 -0.08 7 1 0.01 -0.01 -0.01 -0.04 0.06 0.06 -0.11 0.16 0.03 8 1 0.02 -0.02 -0.00 -0.11 0.40 0.15 -0.10 0.12 -0.02 9 6 -0.04 -0.04 0.01 -0.10 -0.10 0.03 -0.01 -0.06 0.06 10 1 -0.08 -0.07 0.12 -0.16 -0.17 0.14 0.09 0.13 -0.12 11 1 -0.06 -0.08 0.11 -0.13 -0.14 0.14 -0.17 -0.07 -0.01 12 1 0.07 0.06 -0.00 0.05 0.04 0.01 -0.22 -0.12 0.07 13 8 0.08 0.06 -0.05 -0.01 -0.02 -0.02 0.00 0.01 -0.00 14 1 -0.38 -0.21 0.54 0.01 0.05 -0.19 0.02 -0.03 0.10 15 1 -0.27 -0.31 0.51 -0.01 0.06 0.08 0.02 -0.01 -0.09 16 1 0.00 0.02 -0.04 0.38 -0.08 -0.01 0.07 -0.02 0.10 17 1 -0.01 -0.04 -0.00 0.20 -0.11 0.06 -0.30 0.19 -0.05 18 1 0.05 0.01 -0.02 -0.17 0.12 -0.13 -0.03 0.03 -0.11 19 1 0.04 -0.03 0.01 -0.09 -0.10 -0.02 0.30 -0.26 0.08 20 6 -0.01 -0.02 0.01 0.01 0.02 -0.00 0.02 0.08 -0.05 21 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.07 -0.13 0.09 22 1 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.22 0.13 -0.05 23 1 -0.02 -0.02 0.01 0.04 0.04 -0.03 0.18 0.09 -0.00 24 6 -0.00 0.02 0.01 -0.00 -0.09 -0.05 -0.05 -0.05 -0.01 25 1 -0.01 0.02 0.01 0.01 0.04 0.04 0.01 0.24 0.07 26 1 -0.01 0.03 0.01 0.08 -0.16 -0.05 0.15 -0.26 -0.09 27 1 -0.01 0.03 0.01 0.10 -0.18 -0.06 0.11 -0.04 -0.03 28 8 -0.00 0.00 -0.03 0.01 -0.00 0.07 -0.01 0.00 -0.04 29 1 -0.01 0.00 -0.00 0.03 -0.02 -0.03 -0.01 0.00 -0.08 28 29 30 A A A Frequencies -- 927.6657 931.8811 942.0146 Red. masses -- 1.7942 1.4700 1.6897 Frc consts -- 0.9097 0.7521 0.8834 IR Inten -- 18.6365 9.5914 9.8147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.09 0.05 0.00 0.03 0.02 -0.08 0.08 2 6 0.03 -0.07 -0.03 -0.06 0.00 -0.01 -0.07 0.05 -0.01 3 6 0.02 0.05 0.03 -0.07 0.04 -0.02 -0.02 -0.02 -0.00 4 6 0.00 0.02 -0.00 0.08 -0.00 -0.02 0.00 -0.05 -0.00 5 6 -0.02 -0.01 -0.05 0.02 0.05 -0.05 -0.00 0.04 0.04 6 1 -0.02 0.09 0.13 -0.03 -0.09 0.12 0.01 0.02 -0.07 7 1 0.08 -0.27 -0.03 -0.02 -0.23 0.01 -0.05 0.21 0.03 8 1 0.03 0.08 0.10 -0.09 0.32 0.16 -0.01 -0.04 -0.06 9 6 -0.02 -0.00 0.03 -0.01 -0.04 0.07 0.02 -0.01 -0.04 10 1 -0.01 -0.03 -0.03 0.06 0.05 -0.13 0.02 0.07 0.04 11 1 0.03 0.04 -0.06 -0.06 0.01 -0.10 -0.08 -0.06 0.09 12 1 -0.08 -0.10 0.03 -0.25 -0.22 0.09 0.10 0.15 -0.04 13 8 0.02 -0.02 -0.00 0.04 -0.04 -0.00 -0.00 -0.01 0.00 14 1 -0.05 0.07 -0.23 -0.09 0.12 -0.42 -0.00 0.01 -0.05 15 1 -0.04 0.04 0.26 -0.06 0.08 0.47 0.00 0.01 0.03 16 1 -0.10 0.09 -0.11 -0.13 0.04 -0.02 0.08 -0.02 0.01 17 1 0.13 -0.10 -0.00 -0.10 0.02 -0.02 -0.03 0.01 0.00 18 1 0.21 -0.11 0.12 -0.07 -0.00 0.01 -0.08 0.07 -0.06 19 1 -0.06 0.10 -0.01 -0.09 0.02 -0.00 -0.07 -0.02 -0.02 20 6 0.03 0.02 -0.11 -0.00 -0.02 0.04 0.09 -0.01 -0.03 21 1 -0.03 0.03 0.15 0.04 0.04 -0.07 0.21 0.37 -0.08 22 1 0.34 0.40 -0.09 -0.14 -0.14 0.04 -0.04 0.16 -0.01 23 1 -0.12 -0.15 0.19 0.00 0.03 -0.06 -0.27 -0.14 0.09 24 6 -0.05 0.06 0.05 0.04 -0.00 0.01 -0.03 0.01 0.11 25 1 0.00 0.27 0.04 0.01 -0.19 -0.08 0.05 0.12 -0.14 26 1 0.08 -0.11 -0.07 -0.08 0.10 0.02 0.10 -0.30 -0.25 27 1 0.03 0.18 0.04 -0.08 0.05 0.02 -0.06 0.51 0.11 28 8 0.00 -0.01 0.11 0.00 0.00 -0.05 0.00 -0.01 -0.09 29 1 0.04 0.01 0.00 -0.02 0.00 0.02 -0.01 0.02 -0.01 31 32 33 A A A Frequencies -- 959.7403 974.1022 1009.1415 Red. masses -- 1.4944 1.6432 1.4807 Frc consts -- 0.8110 0.9187 0.8884 IR Inten -- 3.6680 22.8038 4.6739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.07 0.03 0.11 0.02 0.01 -0.02 2 6 0.01 -0.03 0.01 0.05 -0.03 -0.02 0.07 0.07 0.01 3 6 -0.05 0.05 -0.02 0.03 -0.01 0.01 -0.07 -0.08 -0.01 4 6 0.00 -0.09 0.01 -0.06 0.00 0.04 -0.02 -0.01 0.03 5 6 -0.05 0.06 0.08 -0.06 -0.02 -0.02 -0.00 -0.00 0.01 6 1 0.02 0.27 -0.07 -0.01 0.30 0.11 -0.00 0.00 0.00 7 1 0.01 0.34 0.02 0.13 -0.18 -0.04 -0.02 0.02 0.01 8 1 0.10 -0.22 -0.11 0.14 -0.15 0.03 0.00 -0.02 -0.01 9 6 0.06 -0.03 -0.07 0.01 0.05 -0.03 0.00 0.05 -0.01 10 1 0.13 0.29 0.02 -0.05 -0.08 0.05 -0.04 -0.10 0.02 11 1 -0.29 -0.18 0.19 0.14 0.08 -0.03 0.17 0.10 -0.07 12 1 0.12 0.32 -0.08 0.11 0.04 -0.04 0.05 -0.04 -0.01 13 8 0.02 -0.04 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 14 1 -0.05 0.08 -0.31 -0.07 0.07 -0.25 -0.06 0.05 -0.20 15 1 -0.02 0.06 0.30 -0.04 0.04 0.28 -0.03 0.03 0.24 16 1 -0.06 0.06 -0.05 -0.08 -0.03 0.04 -0.08 -0.14 0.14 17 1 -0.06 -0.01 -0.02 0.26 0.05 -0.02 -0.12 0.08 0.01 18 1 0.09 -0.02 0.01 0.00 -0.08 0.11 -0.07 0.10 -0.10 19 1 0.01 -0.01 0.01 0.24 0.12 -0.02 0.24 -0.04 -0.02 20 6 -0.03 0.00 -0.01 0.00 0.08 0.03 0.04 -0.05 0.02 21 1 -0.08 -0.13 0.06 -0.04 -0.14 -0.05 0.15 0.26 -0.09 22 1 0.07 0.01 -0.01 -0.03 -0.15 0.01 -0.16 -0.00 0.03 23 1 0.07 0.01 0.01 0.30 0.23 -0.16 -0.25 -0.12 0.03 24 6 0.02 0.02 -0.02 -0.02 -0.07 0.01 -0.07 0.02 -0.07 25 1 -0.02 -0.07 0.03 0.03 0.06 -0.05 -0.04 0.39 0.25 26 1 -0.06 0.15 0.09 0.10 -0.27 -0.15 0.14 -0.05 0.12 27 1 -0.01 -0.12 -0.02 0.03 0.09 0.01 0.21 -0.35 -0.10 28 8 -0.00 0.00 0.03 -0.00 0.00 -0.07 0.00 0.01 0.01 29 1 -0.00 -0.00 0.04 0.02 -0.00 -0.19 -0.02 0.01 0.10 34 35 36 A A A Frequencies -- 1035.0063 1057.6121 1082.2965 Red. masses -- 1.3323 1.5203 2.2724 Frc consts -- 0.8409 1.0019 1.5683 IR Inten -- 2.0377 13.3896 21.1019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.03 0.03 -0.03 2 6 -0.03 -0.05 0.00 -0.02 0.08 0.05 0.15 0.12 -0.12 3 6 0.05 0.03 -0.00 0.02 -0.08 -0.05 -0.12 -0.13 0.12 4 6 -0.00 0.01 -0.02 -0.04 -0.02 0.02 0.01 -0.01 -0.02 5 6 -0.07 0.00 -0.04 -0.07 0.00 -0.02 0.00 0.02 -0.02 6 1 -0.00 0.36 0.11 -0.01 0.36 0.10 -0.01 -0.02 0.03 7 1 0.17 -0.21 -0.05 0.13 -0.15 -0.04 0.00 -0.07 -0.00 8 1 0.15 -0.11 0.05 0.14 -0.14 0.03 -0.02 0.10 0.04 9 6 0.07 -0.05 0.04 0.05 0.04 0.04 0.07 -0.04 0.03 10 1 0.22 0.32 -0.19 0.11 0.08 -0.16 0.18 0.24 -0.14 11 1 -0.27 -0.09 -0.01 0.06 0.10 -0.15 -0.20 -0.08 0.00 12 1 -0.25 -0.05 0.06 -0.17 -0.15 0.06 -0.16 -0.01 0.04 13 8 -0.01 0.03 -0.00 0.02 0.01 -0.00 -0.01 0.02 -0.00 14 1 0.02 -0.05 0.20 -0.04 -0.01 0.04 0.01 -0.04 0.13 15 1 0.01 -0.04 -0.18 -0.01 -0.02 0.04 0.01 -0.02 -0.13 16 1 -0.01 0.02 -0.02 0.15 -0.14 0.15 -0.24 -0.12 0.05 17 1 0.04 -0.02 -0.01 -0.05 0.16 -0.02 -0.32 -0.28 0.14 18 1 -0.07 -0.08 0.07 -0.21 0.14 -0.15 0.30 0.12 -0.05 19 1 -0.13 0.00 0.02 0.15 -0.14 0.02 0.08 0.21 -0.11 20 6 0.05 -0.01 0.04 -0.05 -0.03 -0.07 -0.03 0.02 0.01 21 1 0.16 0.21 -0.15 -0.14 -0.13 0.20 -0.07 -0.10 0.01 22 1 -0.21 -0.12 0.05 0.24 0.23 -0.06 0.00 -0.05 0.00 23 1 -0.09 0.01 -0.07 -0.07 -0.15 0.18 0.09 0.07 -0.04 24 6 -0.04 0.01 -0.03 0.05 -0.01 0.02 0.01 -0.03 0.04 25 1 -0.02 0.20 0.11 0.02 -0.23 -0.10 0.04 -0.05 -0.12 26 1 0.08 -0.06 0.04 -0.08 0.08 -0.01 -0.00 -0.12 -0.13 27 1 0.10 -0.13 -0.04 -0.09 0.09 0.03 -0.04 0.18 0.04 28 8 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.03 29 1 0.01 -0.00 -0.02 -0.04 0.01 0.16 0.06 -0.02 -0.27 37 38 39 A A A Frequencies -- 1118.7248 1167.9016 1185.3689 Red. masses -- 1.4259 1.5308 1.8949 Frc consts -- 1.0515 1.2302 1.5687 IR Inten -- 96.7167 41.4287 34.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 0.11 -0.05 0.04 0.01 0.15 0.07 2 6 0.01 -0.02 -0.01 -0.04 0.02 -0.07 0.02 -0.03 -0.03 3 6 0.04 -0.00 -0.01 -0.01 -0.00 0.05 0.02 0.04 0.07 4 6 -0.02 -0.02 -0.08 -0.01 -0.01 -0.06 0.03 0.09 -0.11 5 6 -0.03 -0.02 0.09 0.01 -0.00 0.03 0.01 -0.05 0.07 6 1 0.02 0.09 -0.15 0.01 -0.02 -0.07 0.05 -0.02 -0.19 7 1 -0.02 0.34 0.03 -0.03 0.13 0.02 -0.00 0.25 0.02 8 1 0.03 -0.28 -0.17 -0.02 -0.05 -0.06 0.00 -0.23 -0.16 9 6 -0.00 0.07 0.08 0.01 0.01 0.03 -0.02 -0.03 0.04 10 1 0.00 -0.13 -0.14 0.04 0.01 -0.09 -0.00 -0.03 -0.04 11 1 0.21 0.21 -0.26 0.00 0.04 -0.08 -0.10 -0.02 -0.04 12 1 -0.19 -0.30 0.09 -0.10 -0.10 0.04 -0.12 -0.08 0.05 13 8 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.02 -0.01 14 1 -0.05 0.00 -0.08 -0.01 -0.01 0.01 0.01 0.01 -0.09 15 1 -0.03 -0.01 0.13 -0.01 -0.01 -0.01 -0.01 0.03 0.05 16 1 0.25 0.03 -0.05 0.00 0.04 -0.07 -0.42 0.05 -0.07 17 1 -0.26 -0.03 0.03 0.05 -0.09 0.03 0.19 -0.12 0.03 18 1 0.20 -0.01 -0.00 0.01 -0.02 0.05 -0.40 -0.12 0.12 19 1 -0.23 -0.03 0.02 -0.09 0.12 -0.05 0.20 0.15 -0.03 20 6 0.02 0.01 0.04 -0.06 0.05 -0.00 -0.00 -0.07 -0.05 21 1 0.06 0.04 -0.10 -0.16 -0.26 0.08 -0.01 0.08 0.12 22 1 -0.11 -0.11 0.03 0.13 -0.07 -0.02 0.04 0.18 -0.02 23 1 0.03 0.08 -0.09 0.23 0.11 -0.01 -0.21 -0.21 0.17 24 6 0.00 0.01 0.02 -0.07 0.01 -0.01 0.01 -0.05 -0.02 25 1 0.00 -0.04 -0.04 -0.02 0.30 0.12 0.02 -0.05 -0.05 26 1 -0.02 -0.00 -0.04 0.13 -0.15 0.01 0.02 -0.08 -0.05 27 1 -0.04 0.09 0.03 0.12 -0.02 -0.03 0.03 -0.06 -0.02 28 8 -0.01 0.01 0.03 0.04 -0.01 -0.04 -0.01 -0.01 -0.01 29 1 0.05 -0.02 -0.23 -0.14 0.04 0.69 0.02 -0.00 -0.11 40 41 42 A A A Frequencies -- 1202.5549 1247.3526 1264.0882 Red. masses -- 2.1976 2.5000 1.6738 Frc consts -- 1.8724 2.2917 1.5758 IR Inten -- 31.2865 16.7404 40.4433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.15 0.16 -0.05 -0.15 0.03 -0.02 -0.07 -0.15 2 6 -0.04 0.02 -0.04 -0.01 0.08 -0.01 -0.02 0.04 0.09 3 6 -0.02 -0.02 0.07 0.03 -0.05 -0.02 -0.02 -0.03 0.01 4 6 -0.04 -0.05 -0.05 0.21 0.17 -0.02 -0.05 0.06 -0.06 5 6 0.02 0.02 0.02 -0.09 -0.06 0.02 0.03 -0.02 0.03 6 1 0.00 -0.07 -0.03 0.01 0.26 -0.06 0.02 -0.10 -0.09 7 1 -0.06 0.07 0.03 0.24 0.02 -0.07 -0.05 0.06 0.02 8 1 -0.06 0.06 -0.03 0.20 -0.33 -0.01 -0.06 -0.04 -0.08 9 6 0.03 0.02 0.03 -0.08 -0.04 -0.01 0.02 -0.02 0.02 10 1 0.08 0.05 -0.12 -0.18 -0.20 0.19 0.07 0.07 -0.07 11 1 0.01 0.05 -0.10 -0.07 -0.10 0.15 -0.12 -0.03 -0.04 12 1 -0.10 -0.08 0.04 0.05 -0.01 -0.01 -0.10 0.01 0.03 13 8 -0.00 0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 14 1 -0.01 -0.02 0.06 0.07 0.03 -0.07 -0.01 0.01 -0.05 15 1 -0.01 -0.02 -0.05 0.03 0.06 0.00 -0.01 0.01 0.04 16 1 0.11 0.05 -0.08 -0.36 -0.14 0.13 -0.27 -0.08 0.06 17 1 0.28 -0.08 0.02 -0.33 0.02 0.04 0.65 0.14 -0.08 18 1 0.18 0.00 0.05 0.03 0.11 -0.08 -0.09 0.12 -0.13 19 1 0.40 0.12 -0.08 -0.11 -0.06 -0.01 0.34 -0.14 0.03 20 6 0.05 0.02 -0.05 0.01 0.04 0.00 0.01 0.03 0.05 21 1 0.09 0.16 -0.01 0.02 0.00 -0.05 0.04 -0.03 -0.14 22 1 0.13 0.18 -0.04 0.07 -0.00 -0.01 -0.08 -0.14 0.03 23 1 0.02 -0.01 0.02 0.12 0.09 -0.06 0.05 0.11 -0.13 24 6 0.06 0.07 -0.08 0.02 0.04 -0.02 0.01 0.01 0.05 25 1 -0.06 -0.21 0.16 -0.02 -0.03 0.08 0.03 0.02 -0.07 26 1 -0.11 0.38 0.25 -0.06 0.17 0.10 -0.08 0.04 -0.06 27 1 -0.09 -0.30 -0.05 -0.07 -0.03 0.00 -0.07 0.17 0.05 28 8 0.00 0.02 -0.04 0.01 0.01 -0.01 0.01 0.00 0.02 29 1 0.00 0.00 -0.07 -0.02 0.00 0.10 -0.01 0.01 0.10 43 44 45 A A A Frequencies -- 1331.0475 1355.0826 1361.5332 Red. masses -- 2.2397 1.4333 1.3416 Frc consts -- 2.3379 1.5506 1.4653 IR Inten -- 32.9671 23.7210 28.1038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.09 -0.00 0.11 0.02 -0.06 0.01 -0.06 2 6 -0.04 -0.03 0.00 -0.06 -0.03 0.01 -0.04 -0.03 -0.03 3 6 -0.09 0.06 0.04 -0.08 -0.06 -0.00 0.06 -0.00 0.03 4 6 0.19 -0.18 -0.02 0.05 0.09 -0.01 -0.05 0.08 0.03 5 6 -0.07 0.04 -0.00 -0.03 -0.00 0.01 0.01 -0.02 -0.01 6 1 -0.01 0.29 0.04 -0.03 -0.08 -0.04 -0.00 -0.09 0.01 7 1 0.15 0.06 -0.05 0.09 -0.04 -0.02 -0.04 -0.05 0.01 8 1 0.07 0.04 0.13 0.10 -0.13 -0.01 0.02 -0.05 -0.03 9 6 -0.06 0.06 0.01 -0.01 -0.02 0.00 0.01 -0.03 -0.02 10 1 -0.10 -0.20 -0.06 -0.01 -0.01 0.04 0.01 0.07 0.11 11 1 0.20 0.09 0.04 -0.06 -0.04 0.03 -0.05 -0.04 0.02 12 1 0.18 -0.21 -0.00 -0.04 0.02 0.01 -0.08 0.09 -0.01 13 8 -0.03 0.03 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 14 1 0.06 -0.05 0.21 0.02 0.01 -0.04 -0.02 0.02 -0.09 15 1 0.02 -0.01 -0.21 0.01 0.03 0.03 -0.00 0.02 0.08 16 1 -0.01 0.10 -0.06 0.36 0.00 -0.05 0.34 0.08 -0.10 17 1 0.09 -0.14 0.00 0.28 0.14 -0.05 -0.50 -0.10 0.11 18 1 -0.07 -0.05 0.03 0.75 0.09 -0.06 -0.14 -0.09 0.08 19 1 0.58 0.12 -0.05 0.05 -0.00 0.00 0.54 0.14 -0.09 20 6 0.02 -0.01 0.03 0.01 -0.03 -0.01 0.02 -0.01 0.02 21 1 0.03 0.00 -0.06 0.00 0.05 0.07 0.04 0.02 -0.08 22 1 -0.08 -0.04 0.02 -0.08 0.04 0.01 -0.05 0.01 0.02 23 1 -0.07 0.01 -0.05 -0.06 -0.06 0.03 -0.05 0.03 -0.09 24 6 0.01 -0.01 0.03 -0.01 -0.00 0.00 0.02 0.00 0.02 25 1 0.03 -0.00 -0.08 -0.02 -0.09 -0.06 0.01 -0.06 -0.05 26 1 -0.04 -0.03 -0.08 0.08 -0.13 -0.07 -0.05 0.00 -0.07 27 1 -0.02 0.06 0.02 0.05 -0.10 -0.01 -0.07 0.02 0.03 28 8 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.00 29 1 -0.02 0.01 0.16 -0.02 0.01 0.13 -0.06 0.01 0.31 46 47 48 A A A Frequencies -- 1393.4150 1424.8114 1434.2959 Red. masses -- 1.6599 1.2870 1.4236 Frc consts -- 1.8989 1.5394 1.7255 IR Inten -- 73.7023 9.9588 4.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.07 0.00 0.02 0.04 0.00 -0.04 -0.01 0.00 2 6 0.07 -0.00 0.00 -0.02 -0.01 0.00 0.10 -0.01 -0.01 3 6 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.11 -0.02 0.02 4 6 -0.02 -0.05 -0.00 -0.00 -0.01 0.00 0.04 0.04 -0.00 5 6 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 0.01 6 1 0.01 0.03 0.03 -0.01 -0.03 0.00 -0.01 -0.03 -0.09 7 1 -0.05 0.04 0.01 -0.00 -0.02 0.00 0.11 -0.07 -0.01 8 1 -0.05 0.07 0.01 0.01 -0.01 -0.01 0.05 -0.07 -0.01 9 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 10 1 0.01 -0.01 -0.05 -0.00 -0.01 0.00 0.02 0.10 -0.04 11 1 0.03 0.03 -0.02 -0.01 -0.00 0.01 0.08 0.01 -0.05 12 1 0.04 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 0.09 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.00 -0.01 15 1 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.02 0.02 16 1 -0.34 -0.08 0.10 -0.03 -0.01 0.01 0.53 0.11 -0.14 17 1 -0.00 -0.02 -0.02 -0.02 0.01 0.00 0.20 0.09 -0.02 18 1 0.15 0.01 -0.01 0.14 0.01 -0.01 -0.41 -0.06 -0.01 19 1 -0.37 -0.07 0.05 0.04 0.01 -0.00 -0.24 0.07 0.03 20 6 0.05 -0.02 0.01 -0.07 -0.09 0.04 0.03 0.02 -0.01 21 1 0.06 0.09 0.05 0.13 0.38 -0.19 -0.03 -0.10 0.05 22 1 -0.17 0.14 0.03 0.31 0.37 0.05 -0.10 -0.04 -0.01 23 1 -0.10 0.01 -0.11 0.33 0.15 -0.27 -0.10 -0.02 0.02 24 6 0.05 -0.02 0.01 0.01 -0.08 -0.03 0.03 -0.06 -0.03 25 1 0.03 -0.08 -0.00 0.05 0.27 0.14 0.02 0.16 0.22 26 1 -0.11 0.03 -0.14 -0.13 0.18 0.22 -0.11 0.17 0.17 27 1 -0.20 -0.04 0.03 -0.03 0.34 -0.02 -0.17 0.30 0.00 28 8 0.06 -0.02 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.00 29 1 -0.12 0.03 0.66 -0.00 -0.01 -0.01 -0.02 0.00 0.09 49 50 51 A A A Frequencies -- 1437.1062 1442.9726 1452.4059 Red. masses -- 1.2627 1.2737 1.2204 Frc consts -- 1.5364 1.5625 1.5168 IR Inten -- 30.3436 13.3595 13.7377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.00 0.00 2 6 0.00 0.00 -0.00 -0.06 -0.01 0.01 -0.03 0.00 0.00 3 6 -0.01 -0.02 0.01 0.05 -0.00 -0.01 0.03 0.01 -0.01 4 6 0.00 0.04 -0.00 -0.02 -0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.10 -0.03 0.01 -0.03 -0.02 -0.01 0.07 0.03 6 1 0.07 0.30 0.18 0.02 0.09 0.11 -0.05 -0.24 -0.15 7 1 -0.06 0.46 -0.09 -0.07 0.18 -0.02 0.07 -0.35 0.06 8 1 -0.08 0.28 0.31 -0.03 0.11 0.11 0.07 -0.22 -0.23 9 6 -0.05 -0.06 0.04 0.00 0.00 0.00 -0.07 -0.05 0.05 10 1 0.10 0.23 -0.22 0.00 -0.01 -0.00 0.12 0.22 -0.37 11 1 0.20 0.09 -0.25 -0.01 0.01 -0.02 0.24 0.11 -0.27 12 1 0.26 0.29 -0.00 -0.00 0.02 0.00 0.42 0.27 -0.00 13 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 15 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 16 1 0.07 0.02 -0.07 -0.19 -0.04 0.03 -0.15 -0.05 0.09 17 1 0.00 0.07 0.01 -0.11 -0.01 0.02 -0.09 -0.08 0.01 18 1 0.01 -0.00 0.00 0.30 0.05 -0.04 0.09 0.02 0.00 19 1 -0.00 -0.00 -0.00 0.16 0.03 -0.02 0.08 -0.01 -0.01 20 6 -0.02 -0.02 0.01 0.05 0.05 -0.03 0.00 0.01 -0.00 21 1 0.03 0.07 -0.05 -0.09 -0.20 0.20 -0.01 -0.02 0.02 22 1 0.08 0.07 0.01 -0.25 -0.23 -0.03 -0.02 -0.04 -0.01 23 1 0.07 0.03 -0.06 -0.20 -0.12 0.21 -0.02 -0.02 0.04 24 6 -0.01 0.02 0.01 0.01 -0.09 -0.04 -0.00 -0.00 -0.00 25 1 -0.02 -0.07 -0.05 0.06 0.29 0.19 0.01 0.03 -0.01 26 1 0.04 -0.06 -0.05 -0.14 0.22 0.26 -0.01 0.01 0.01 27 1 0.03 -0.09 0.00 -0.06 0.39 -0.03 0.02 0.01 -0.00 28 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 -0.00 0.01 -0.00 -0.05 0.00 -0.00 -0.02 52 53 54 A A A Frequencies -- 1491.5784 1500.5035 1502.2896 Red. masses -- 1.0661 1.0625 1.0503 Frc consts -- 1.3975 1.4094 1.3966 IR Inten -- 0.0798 1.6427 2.4478 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 -0.00 -0.01 0.00 2 6 0.00 0.03 -0.02 -0.01 -0.03 0.02 -0.00 0.02 -0.01 3 6 0.00 -0.04 0.03 0.00 0.00 -0.00 0.01 0.00 -0.00 4 6 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 5 6 0.02 0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.01 0.02 6 1 -0.00 0.08 0.21 0.07 0.21 -0.04 0.05 0.02 -0.37 7 1 -0.27 -0.07 0.07 -0.13 -0.10 0.06 0.32 -0.03 -0.05 8 1 -0.02 -0.10 -0.17 -0.22 0.03 -0.19 -0.13 0.16 0.08 9 6 -0.02 0.01 -0.01 -0.03 -0.01 -0.02 -0.01 -0.03 -0.02 10 1 0.05 0.15 -0.12 0.05 0.38 0.09 -0.01 0.33 0.33 11 1 0.11 -0.06 0.27 0.36 -0.04 0.32 0.38 0.04 0.02 12 1 0.15 -0.26 -0.01 -0.01 -0.25 -0.01 -0.26 0.03 0.00 13 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 15 1 -0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.03 -0.02 16 1 -0.09 0.13 -0.43 0.01 -0.03 0.07 -0.06 -0.01 0.00 17 1 -0.06 0.44 0.06 0.01 -0.06 -0.01 0.01 0.01 0.00 18 1 0.02 -0.09 0.27 0.03 0.11 -0.30 0.04 -0.04 0.14 19 1 0.02 -0.29 -0.04 -0.02 0.31 0.04 0.02 -0.16 -0.02 20 6 0.01 -0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 21 1 -0.02 -0.03 0.05 0.04 0.10 -0.08 -0.04 -0.08 0.13 22 1 -0.06 0.05 0.01 0.11 -0.16 -0.02 -0.16 0.17 0.03 23 1 -0.01 0.01 -0.04 0.07 -0.05 0.16 -0.04 0.06 -0.16 24 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 25 1 0.02 0.01 -0.09 -0.01 0.04 0.14 0.01 -0.05 -0.16 26 1 -0.02 0.04 0.05 -0.01 -0.04 -0.12 0.03 0.05 0.15 27 1 0.10 0.02 -0.01 -0.19 -0.05 0.02 0.23 0.06 -0.03 28 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 1504.9756 1511.2312 1515.7222 Red. masses -- 1.0527 1.0559 1.0882 Frc consts -- 1.4048 1.4209 1.4730 IR Inten -- 0.2175 1.9346 5.5850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 0.00 2 6 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.04 0.03 3 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.03 0.02 4 6 -0.00 -0.02 0.00 0.01 0.02 0.00 -0.03 -0.01 0.01 5 6 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 6 1 -0.02 -0.13 -0.14 0.02 0.09 0.10 -0.03 -0.19 -0.16 7 1 0.23 0.05 -0.06 -0.15 -0.03 0.04 0.27 0.06 -0.07 8 1 0.08 0.05 0.15 -0.05 -0.04 -0.10 0.11 0.06 0.19 9 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 10 1 -0.02 0.02 0.11 -0.00 -0.04 -0.04 0.03 -0.05 -0.14 11 1 0.05 0.03 -0.09 -0.05 -0.01 0.01 -0.08 -0.03 0.08 12 1 -0.11 0.09 0.00 0.04 -0.01 -0.00 0.12 -0.10 -0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.02 0.00 -0.00 0.02 -0.00 0.01 -0.04 0.01 -0.02 15 1 -0.01 -0.03 -0.02 0.01 0.03 0.02 -0.01 -0.05 -0.02 16 1 -0.06 0.06 -0.18 0.13 -0.03 0.14 -0.15 0.09 -0.33 17 1 -0.03 0.19 0.03 0.03 -0.15 -0.02 -0.10 0.34 0.06 18 1 0.02 -0.06 0.17 -0.08 0.01 -0.06 -0.06 0.14 -0.42 19 1 0.02 -0.18 -0.02 0.01 0.08 0.01 -0.04 0.44 0.06 20 6 -0.03 0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.00 -0.00 21 1 0.05 0.28 0.02 -0.04 0.28 0.50 -0.01 0.02 0.09 22 1 0.09 -0.31 -0.05 -0.39 0.05 0.00 -0.09 0.06 0.01 23 1 0.26 -0.10 0.34 0.40 0.04 0.05 0.04 0.03 -0.05 24 6 0.03 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.00 25 1 0.08 0.24 0.02 0.09 0.12 -0.29 0.00 -0.05 -0.10 26 1 -0.25 0.05 -0.29 -0.17 0.12 -0.01 0.03 0.01 0.06 27 1 -0.22 -0.19 0.04 0.22 -0.08 -0.01 0.13 0.00 -0.01 28 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 58 59 60 A A A Frequencies -- 1521.1040 1522.8422 1527.0288 Red. masses -- 1.0750 1.0763 1.0577 Frc consts -- 1.4655 1.4707 1.4532 IR Inten -- 15.2227 4.5552 9.7268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.05 0.01 0.01 0.00 -0.01 0.01 2 6 -0.01 0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.01 3 6 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.00 4 6 -0.05 0.04 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.03 5 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.03 6 1 -0.01 -0.14 -0.18 0.00 -0.00 -0.01 -0.15 -0.37 0.42 7 1 0.27 0.13 -0.08 0.01 0.02 -0.01 -0.11 0.23 -0.03 8 1 0.07 0.11 0.22 -0.00 0.01 0.01 0.49 -0.23 0.20 9 6 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 10 1 0.09 0.07 -0.33 0.01 0.00 -0.05 0.01 0.25 0.17 11 1 -0.07 -0.12 0.40 -0.02 -0.02 0.06 0.28 0.02 0.08 12 1 0.31 -0.40 -0.02 0.05 -0.06 -0.00 -0.14 -0.06 0.00 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.01 -0.04 0.01 0.00 -0.01 0.02 -0.01 0.01 15 1 -0.01 0.01 0.06 0.00 0.01 0.01 0.00 0.02 0.01 16 1 0.12 -0.07 0.22 0.07 -0.02 0.08 -0.03 -0.03 0.10 17 1 0.01 -0.23 -0.03 0.02 -0.08 -0.02 0.06 -0.10 -0.02 18 1 0.00 -0.06 0.18 0.00 -0.00 -0.01 -0.05 0.02 -0.06 19 1 0.03 -0.18 -0.03 -0.06 0.01 0.01 -0.02 0.05 0.01 20 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 21 1 -0.01 -0.00 0.05 0.08 0.04 -0.33 -0.01 -0.06 -0.01 22 1 -0.05 0.03 0.00 0.31 -0.28 -0.04 -0.01 0.06 0.01 23 1 0.02 0.01 -0.02 -0.10 -0.11 0.24 -0.05 0.02 -0.06 24 6 0.01 0.00 -0.00 -0.02 -0.02 0.02 0.00 -0.00 0.01 25 1 -0.01 0.02 0.07 0.09 0.02 -0.46 0.03 0.06 -0.06 26 1 -0.00 -0.02 -0.05 -0.13 0.20 0.22 -0.07 0.03 -0.05 27 1 -0.09 -0.01 0.01 0.49 0.05 -0.05 0.02 -0.05 0.00 28 8 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.02 -0.02 0.01 0.12 0.00 0.00 -0.02 61 62 63 A A A Frequencies -- 1532.0655 1703.3310 3043.4154 Red. masses -- 1.0649 1.0823 1.0360 Frc consts -- 1.4726 1.8502 5.6535 IR Inten -- 15.5357 174.6560 24.3808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 1 -0.03 -0.09 0.06 -0.00 -0.02 -0.05 0.00 -0.00 0.00 7 1 0.00 0.04 -0.01 0.04 -0.02 -0.00 -0.00 -0.00 -0.00 8 1 0.10 -0.04 0.05 -0.01 0.01 0.00 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 0.04 0.04 0.01 0.02 -0.00 0.00 -0.00 0.00 11 1 0.05 0.01 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 12 1 -0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 -0.04 -0.02 -0.05 0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 0.58 -0.13 0.37 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.10 0.55 0.42 -0.00 0.00 -0.00 16 1 -0.05 -0.00 0.00 -0.04 0.01 -0.05 0.00 -0.02 -0.01 17 1 -0.00 -0.01 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 18 1 -0.04 -0.03 0.06 0.01 0.00 -0.00 0.00 -0.02 -0.01 19 1 0.02 -0.07 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 20 6 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.03 -0.02 0.01 21 1 0.04 0.30 0.11 0.00 0.00 -0.00 0.54 -0.16 0.14 22 1 -0.04 -0.23 -0.03 -0.00 -0.00 0.00 -0.04 0.04 -0.48 23 1 0.28 -0.06 0.25 -0.00 -0.00 0.00 -0.09 0.40 0.19 24 6 -0.02 0.02 -0.03 0.00 0.00 -0.00 0.01 -0.02 -0.01 25 1 -0.16 -0.41 0.20 -0.00 -0.00 0.00 -0.31 0.07 -0.07 26 1 0.42 -0.17 0.31 0.00 -0.00 -0.00 0.13 0.15 -0.09 27 1 0.05 0.29 -0.03 -0.00 0.00 -0.00 0.04 -0.00 0.27 28 8 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.02 0.00 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 3049.3970 3063.8215 3069.7875 Red. masses -- 1.0385 1.0582 1.0501 Frc consts -- 5.6894 5.8526 5.8302 IR Inten -- 27.3736 4.4406 13.9495 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 -0.01 0.01 -0.05 0.02 0.01 -0.03 0.02 3 6 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.04 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 0.01 0.00 -0.00 0.01 0.00 6 1 -0.01 0.00 -0.00 0.09 -0.02 0.01 0.11 -0.02 0.01 7 1 0.00 0.00 0.01 -0.02 -0.01 -0.08 -0.02 -0.01 -0.09 8 1 0.01 0.01 -0.01 -0.05 -0.05 0.05 -0.05 -0.05 0.05 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 10 1 -0.00 0.00 -0.00 0.07 -0.02 0.02 -0.33 0.09 -0.09 11 1 0.00 -0.00 -0.00 -0.02 0.07 0.02 0.07 -0.33 -0.11 12 1 0.00 0.00 0.00 -0.01 -0.00 -0.07 0.03 0.01 0.36 13 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.01 0.11 0.04 0.04 -0.42 -0.17 -0.04 0.43 0.17 17 1 -0.01 0.00 -0.07 0.05 -0.02 0.35 -0.05 0.02 -0.34 18 1 0.01 -0.14 -0.06 -0.06 0.52 0.22 -0.03 0.33 0.14 19 1 0.01 -0.01 0.14 -0.05 0.02 -0.48 -0.04 0.02 -0.35 20 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.28 -0.08 0.07 0.09 -0.03 0.02 0.04 -0.01 0.01 22 1 -0.02 0.02 -0.25 -0.01 0.01 -0.07 -0.00 0.00 -0.01 23 1 -0.05 0.22 0.10 -0.01 0.06 0.03 -0.00 0.01 0.01 24 6 -0.02 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 25 1 0.56 -0.13 0.12 0.15 -0.04 0.03 -0.00 0.00 -0.00 26 1 -0.24 -0.27 0.16 -0.05 -0.05 0.03 -0.02 -0.03 0.02 27 1 -0.06 0.01 -0.47 -0.02 0.00 -0.12 0.00 0.00 0.01 28 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 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 -- 3072.1727 3079.1258 3099.6702 Red. masses -- 1.0453 1.0386 1.1015 Frc consts -- 5.8125 5.8014 6.2351 IR Inten -- 27.8029 5.6125 3.2427 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 -0.01 -0.00 0.00 -0.00 0.00 0.03 0.06 3 6 -0.01 0.03 -0.01 0.00 -0.02 0.00 -0.00 -0.03 -0.06 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.00 -0.00 0.00 6 1 0.27 -0.06 0.04 0.55 -0.11 0.08 0.01 -0.00 0.00 7 1 -0.06 -0.03 -0.25 -0.12 -0.07 -0.51 -0.01 -0.00 -0.04 8 1 -0.10 -0.11 0.10 -0.23 -0.26 0.23 0.02 0.02 -0.01 9 6 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.37 0.10 -0.10 0.22 -0.06 0.06 -0.02 0.01 -0.00 11 1 0.07 -0.35 -0.11 -0.05 0.23 0.07 0.01 -0.03 -0.01 12 1 0.03 0.01 0.38 -0.02 -0.01 -0.24 -0.00 -0.00 -0.02 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.37 -0.15 -0.02 0.18 0.07 -0.04 0.36 0.13 17 1 0.04 -0.01 0.28 -0.02 0.01 -0.12 0.09 -0.05 0.58 18 1 0.02 -0.21 -0.09 0.00 -0.02 -0.01 0.05 -0.44 -0.17 19 1 0.03 -0.01 0.27 0.01 -0.00 0.05 -0.06 0.04 -0.51 20 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 21 1 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.05 23 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.05 0.02 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 25 1 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 26 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.03 -0.04 0.02 27 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.05 28 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 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 -- 3107.8271 3113.2332 3117.8801 Red. masses -- 1.1019 1.1011 1.1034 Frc consts -- 6.2708 6.2878 6.3201 IR Inten -- 5.2331 83.5411 18.2985 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 0.01 0.01 -0.00 -0.03 -0.05 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.03 -0.05 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 0.02 -0.00 0.00 -0.05 0.01 -0.01 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 10 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.05 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 13 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 -0.01 -0.00 0.01 -0.10 -0.04 -0.04 0.37 0.14 17 1 -0.01 0.00 -0.04 -0.02 0.01 -0.14 0.07 -0.04 0.50 18 1 0.00 -0.02 -0.01 0.01 -0.12 -0.05 -0.04 0.38 0.15 19 1 -0.00 0.00 -0.04 -0.01 0.01 -0.11 0.05 -0.03 0.46 20 6 0.04 -0.03 0.04 -0.04 0.03 -0.04 -0.02 0.03 0.02 21 1 -0.47 0.14 -0.12 0.48 -0.14 0.12 0.13 -0.03 0.04 22 1 -0.02 0.03 -0.43 0.02 -0.03 0.41 -0.01 0.01 -0.12 23 1 -0.03 0.17 0.09 0.04 -0.21 -0.11 0.06 -0.29 -0.13 24 6 -0.05 -0.00 -0.04 -0.05 -0.00 -0.03 -0.01 0.00 -0.02 25 1 0.47 -0.12 0.09 0.45 -0.12 0.09 0.11 -0.03 0.02 26 1 0.10 0.13 -0.08 0.13 0.17 -0.10 -0.00 -0.00 -0.00 27 1 0.05 -0.00 0.47 0.04 -0.00 0.40 0.02 -0.00 0.17 28 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3125.3054 3131.7883 3142.4869 Red. masses -- 1.1031 1.1020 1.1029 Frc consts -- 6.3481 6.3683 6.4169 IR Inten -- 70.5579 46.3790 1.8899 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 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -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 0.05 -0.00 0.04 6 1 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.47 0.10 -0.06 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.07 -0.50 8 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.06 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.39 -0.11 0.09 11 1 0.00 -0.02 -0.01 0.00 -0.01 -0.00 -0.03 0.12 0.03 12 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.04 0.02 0.55 13 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.01 0.12 0.04 -0.01 0.10 0.04 -0.00 0.01 0.00 17 1 0.02 -0.01 0.14 0.01 -0.01 0.05 0.00 -0.00 0.02 18 1 -0.02 0.18 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.02 -0.02 0.21 -0.00 0.00 -0.02 -0.00 -0.00 0.00 20 6 0.02 -0.05 -0.07 0.00 0.00 0.01 -0.00 0.00 0.00 21 1 -0.09 0.02 -0.04 -0.01 0.01 -0.00 0.00 -0.00 0.00 22 1 0.04 -0.06 0.56 -0.00 0.01 -0.07 0.00 0.00 0.00 23 1 -0.14 0.65 0.29 0.01 -0.04 -0.02 0.00 -0.00 -0.00 24 6 -0.01 -0.00 -0.00 -0.04 -0.05 0.07 -0.00 -0.00 0.00 25 1 0.07 -0.02 0.01 0.11 -0.04 0.04 0.00 -0.00 0.00 26 1 0.05 0.06 -0.03 0.49 0.58 -0.32 0.00 0.00 -0.00 27 1 0.00 0.00 0.04 -0.07 -0.00 -0.51 -0.00 0.00 -0.00 28 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3147.7692 3152.6519 3169.1694 Red. masses -- 1.1020 1.1050 1.1031 Frc consts -- 6.4332 6.4710 6.5274 IR Inten -- 14.3265 22.0612 10.0197 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 -0.01 -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 -0.05 0.00 -0.04 0.01 -0.00 0.01 -0.06 -0.04 0.06 6 1 0.44 -0.09 0.05 -0.15 0.03 -0.02 0.30 -0.07 0.05 7 1 0.10 0.07 0.47 -0.03 -0.02 -0.15 -0.08 -0.05 -0.32 8 1 0.00 0.01 -0.02 0.01 0.00 -0.00 0.49 0.56 -0.48 9 6 -0.02 -0.03 -0.06 0.06 -0.07 -0.01 -0.00 0.00 -0.00 10 1 0.21 -0.06 0.05 -0.61 0.16 -0.17 0.01 -0.00 0.00 11 1 -0.07 0.35 0.10 -0.13 0.67 0.22 -0.00 0.00 0.00 12 1 0.05 0.01 0.59 0.02 -0.01 0.04 -0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.04 0.02 -0.00 0.02 0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.01 18 1 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.06 0.02 19 1 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.02 20 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3605.6561 3689.3657 3728.3390 Red. masses -- 1.0437 1.0857 1.0663 Frc consts -- 7.9948 8.7068 8.7325 IR Inten -- 216.7519 276.1782 23.8938 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 0.00 -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 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.01 -0.00 -0.00 0.01 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 8 -0.03 -0.03 -0.03 -0.04 0.06 0.00 -0.00 0.00 0.00 14 1 -0.06 0.69 0.27 0.02 -0.62 -0.24 0.00 -0.00 0.00 15 1 0.58 -0.28 0.18 0.66 -0.29 0.19 0.00 -0.00 0.00 16 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 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 27 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 -0.02 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.91 -0.32 0.25 ------------------- - 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 147.13850 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 807.365469 2943.369319 2956.133499 X 0.999864 0.002012 -0.016369 Y -0.000267 0.994374 0.105926 Z 0.016490 -0.105907 0.994239 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10728 0.02943 0.02930 Rotational constants (GHZ): 2.23535 0.61315 0.61051 Zero-point vibrational energy 700022.3 (Joules/Mol) 167.30935 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.28 89.49 171.18 185.44 301.94 (Kelvin) 321.10 333.92 370.17 376.38 401.76 418.19 438.03 475.67 494.77 515.97 571.97 599.73 631.96 661.01 702.80 736.92 771.47 1092.00 1116.65 1128.13 1183.92 1319.10 1334.70 1340.77 1355.35 1380.85 1401.52 1451.93 1489.14 1521.67 1557.18 1609.60 1680.35 1705.48 1730.21 1794.66 1818.74 1915.08 1949.66 1958.94 2004.81 2049.99 2063.63 2067.68 2076.12 2089.69 2146.05 2158.89 2161.46 2165.32 2174.32 2180.79 2188.53 2191.03 2197.05 2204.30 2450.71 4378.80 4387.40 4408.16 4416.74 4420.17 4430.18 4459.73 4471.47 4479.25 4485.93 4496.62 4505.94 4521.34 4528.94 4535.96 4559.73 5187.73 5308.17 5364.25 Zero-point correction= 0.266624 (Hartree/Particle) Thermal correction to Energy= 0.280151 Thermal correction to Enthalpy= 0.281095 Thermal correction to Gibbs Free Energy= 0.228044 Sum of electronic and zero-point Energies= -466.287426 Sum of electronic and thermal Energies= -466.273900 Sum of electronic and thermal Enthalpies= -466.272956 Sum of electronic and thermal Free Energies= -466.326007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.797 51.473 111.656 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.869 Rotational 0.889 2.981 30.331 Vibrational 174.020 45.511 40.457 Vibration 1 0.595 1.980 5.040 Vibration 2 0.597 1.972 4.386 Vibration 3 0.609 1.934 3.117 Vibration 4 0.611 1.924 2.963 Vibration 5 0.642 1.826 2.045 Vibration 6 0.649 1.806 1.933 Vibration 7 0.653 1.792 1.863 Vibration 8 0.667 1.750 1.680 Vibration 9 0.669 1.743 1.651 Vibration 10 0.680 1.712 1.538 Vibration 11 0.687 1.691 1.470 Vibration 12 0.695 1.665 1.392 Vibration 13 0.713 1.614 1.257 Vibration 14 0.723 1.588 1.194 Vibration 15 0.733 1.558 1.128 Vibration 16 0.764 1.475 0.972 Vibration 17 0.780 1.434 0.903 Vibration 18 0.799 1.385 0.829 Vibration 19 0.817 1.340 0.768 Vibration 20 0.844 1.276 0.688 Vibration 21 0.867 1.223 0.628 Vibration 22 0.891 1.170 0.574 Q Log10(Q) Ln(Q) Total Bot 0.128025-104 -104.892704 -241.524377 Total V=0 0.557064D+18 17.745905 40.861456 Vib (Bot) 0.192348-118 -118.715913 -273.353491 Vib (Bot) 1 0.462921D+01 0.665507 1.532386 Vib (Bot) 2 0.331906D+01 0.521016 1.199683 Vib (Bot) 3 0.171802D+01 0.235029 0.541174 Vib (Bot) 4 0.158215D+01 0.199247 0.458783 Vib (Bot) 5 0.946480D+00 -0.023888 -0.055005 Vib (Bot) 6 0.885116D+00 -0.053000 -0.122036 Vib (Bot) 7 0.847878D+00 -0.071666 -0.165018 Vib (Bot) 8 0.755955D+00 -0.121504 -0.279774 Vib (Bot) 9 0.741902D+00 -0.129653 -0.298538 Vib (Bot) 10 0.688803D+00 -0.161905 -0.372799 Vib (Bot) 11 0.657706D+00 -0.181968 -0.418998 Vib (Bot) 12 0.623085D+00 -0.205453 -0.473072 Vib (Bot) 13 0.564950D+00 -0.247990 -0.571018 Vib (Bot) 14 0.538634D+00 -0.268706 -0.618719 Vib (Bot) 15 0.511575D+00 -0.291091 -0.670261 Vib (Bot) 16 0.449152D+00 -0.347607 -0.800394 Vib (Bot) 17 0.422262D+00 -0.374418 -0.862128 Vib (Bot) 18 0.393810D+00 -0.404714 -0.931887 Vib (Bot) 19 0.370394D+00 -0.431336 -0.993188 Vib (Bot) 20 0.339893D+00 -0.468657 -1.079124 Vib (Bot) 21 0.317402D+00 -0.498391 -1.147587 Vib (Bot) 22 0.296540D+00 -0.527917 -1.215575 Vib (V=0) 0.836944D+04 3.922696 9.032342 Vib (V=0) 1 0.515613D+01 0.712324 1.640187 Vib (V=0) 2 0.385651D+01 0.586195 1.349764 Vib (V=0) 3 0.228930D+01 0.359703 0.828247 Vib (V=0) 4 0.215927D+01 0.334308 0.769772 Vib (V=0) 5 0.157043D+01 0.196019 0.451351 Vib (V=0) 6 0.151658D+01 0.180865 0.416456 Vib (V=0) 7 0.148433D+01 0.171529 0.394961 Vib (V=0) 8 0.140635D+01 0.148093 0.340997 Vib (V=0) 9 0.139466D+01 0.144469 0.332652 Vib (V=0) 10 0.135115D+01 0.130702 0.300953 Vib (V=0) 11 0.132618D+01 0.122603 0.282304 Vib (V=0) 12 0.129890D+01 0.113574 0.261515 Vib (V=0) 13 0.125443D+01 0.098447 0.226683 Vib (V=0) 14 0.123493D+01 0.091643 0.211017 Vib (V=0) 15 0.121534D+01 0.084697 0.195022 Vib (V=0) 16 0.117211D+01 0.068970 0.158809 Vib (V=0) 17 0.115445D+01 0.062375 0.143624 Vib (V=0) 18 0.113646D+01 0.055556 0.127921 Vib (V=0) 19 0.112225D+01 0.050089 0.115333 Vib (V=0) 20 0.110459D+01 0.043201 0.099473 Vib (V=0) 21 0.109224D+01 0.038317 0.088227 Vib (V=0) 22 0.108132D+01 0.033955 0.078185 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.701525D+08 7.846043 18.066183 Rotational 0.948779D+06 5.977165 13.762931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000263 -0.000004670 0.000000794 2 6 0.000000108 -0.000000701 0.000003022 3 6 0.000000120 -0.000000148 -0.000000892 4 6 0.000001417 0.000002331 -0.000000182 5 6 0.000003084 0.000005920 -0.000002253 6 1 0.000003049 0.000007409 -0.000003229 7 1 0.000002331 0.000004049 -0.000005697 8 1 0.000001975 0.000005188 -0.000002022 9 6 0.000001515 0.000004527 -0.000002095 10 1 0.000002657 0.000006560 -0.000002176 11 1 0.000001431 0.000002791 -0.000000851 12 1 0.000002001 0.000003439 -0.000004733 13 8 0.000001848 0.000004609 0.000003414 14 1 0.000000584 0.000006441 0.000003865 15 1 0.000002462 0.000007001 0.000001720 16 1 -0.000000311 -0.000000845 0.000001263 17 1 -0.000000287 -0.000001110 -0.000003072 18 1 0.000000002 0.000000394 -0.000000958 19 1 -0.000000151 0.000000645 0.000003371 20 6 -0.000001708 -0.000004528 0.000000811 21 1 -0.000002685 -0.000007046 0.000001346 22 1 -0.000001535 -0.000003554 0.000004041 23 1 -0.000001334 -0.000003537 -0.000000305 24 6 -0.000002727 -0.000005116 0.000002294 25 1 -0.000003409 -0.000008409 0.000002598 26 1 -0.000002520 -0.000005143 0.000002046 27 1 -0.000002636 -0.000004345 0.000005215 28 8 -0.000003086 -0.000005291 -0.000005431 29 1 -0.000001932 -0.000006864 -0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008409 RMS 0.000003440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003499 RMS 0.000000496 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 --- 0.00140 0.00188 0.00205 0.00284 0.00305 Eigenvalues --- 0.00320 0.00327 0.00389 0.00613 0.02156 Eigenvalues --- 0.02748 0.03430 0.03780 0.03906 0.04017 Eigenvalues --- 0.04130 0.04391 0.04506 0.04573 0.04650 Eigenvalues --- 0.04653 0.04678 0.04755 0.04763 0.06181 Eigenvalues --- 0.06512 0.06626 0.06978 0.07606 0.07966 Eigenvalues --- 0.09902 0.10367 0.10917 0.12319 0.12443 Eigenvalues --- 0.12513 0.12656 0.12750 0.12792 0.12895 Eigenvalues --- 0.13297 0.13828 0.14490 0.14579 0.14619 Eigenvalues --- 0.15336 0.16106 0.16727 0.17133 0.17887 Eigenvalues --- 0.18047 0.19248 0.21716 0.23406 0.26648 Eigenvalues --- 0.27029 0.27873 0.29059 0.29290 0.31408 Eigenvalues --- 0.33448 0.33514 0.33534 0.33648 0.33857 Eigenvalues --- 0.33891 0.34039 0.34280 0.34351 0.34425 Eigenvalues --- 0.34490 0.34499 0.34524 0.34833 0.34901 Eigenvalues --- 0.35177 0.35619 0.35829 0.47767 0.48067 Eigenvalues --- 0.50043 Angle between quadratic step and forces= 77.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91597 0.00000 0.00000 0.00001 0.00001 2.91598 R2 2.90277 -0.00000 0.00000 0.00000 0.00000 2.90277 R3 2.90338 -0.00000 0.00000 -0.00000 -0.00000 2.90338 R4 2.72479 0.00000 0.00000 0.00000 0.00000 2.72479 R5 2.90053 -0.00000 0.00000 -0.00000 -0.00000 2.90053 R6 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R7 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 R8 2.88043 0.00000 0.00000 0.00000 0.00000 2.88043 R9 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R10 2.07144 -0.00000 0.00000 -0.00000 -0.00000 2.07144 R11 2.86476 -0.00000 0.00000 0.00000 0.00000 2.86477 R12 2.86759 -0.00000 0.00000 -0.00000 -0.00000 2.86759 R13 3.06090 -0.00000 0.00000 -0.00002 -0.00002 3.06088 R14 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 R15 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06693 -0.00000 0.00000 -0.00000 -0.00000 2.06693 R18 2.06705 0.00000 0.00000 0.00000 0.00000 2.06705 R19 2.06897 0.00000 0.00000 -0.00000 -0.00000 2.06897 R20 1.85558 -0.00000 0.00000 -0.00000 -0.00000 1.85558 R21 1.85520 -0.00000 0.00000 -0.00000 -0.00000 1.85520 R22 2.07263 0.00000 0.00000 -0.00000 -0.00000 2.07263 R23 2.07095 -0.00000 0.00000 -0.00000 -0.00000 2.07095 R24 2.06962 0.00000 0.00000 0.00000 0.00000 2.06962 R25 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 R26 2.06773 -0.00000 0.00000 -0.00000 -0.00000 2.06773 R27 2.07075 -0.00000 0.00000 -0.00000 -0.00000 2.07075 R28 1.83546 -0.00000 0.00000 -0.00000 -0.00000 1.83546 A1 1.90862 0.00000 0.00000 -0.00000 -0.00000 1.90862 A2 1.96789 0.00000 0.00000 0.00001 0.00001 1.96789 A3 1.83365 0.00000 0.00000 0.00000 0.00000 1.83365 A4 1.92461 -0.00000 0.00000 -0.00000 -0.00000 1.92461 A5 1.90991 -0.00000 0.00000 -0.00001 -0.00001 1.90990 A6 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A7 1.98626 0.00000 0.00000 0.00000 0.00000 1.98627 A8 1.86844 -0.00000 0.00000 -0.00001 -0.00001 1.86843 A9 1.89510 0.00000 0.00000 0.00000 0.00000 1.89511 A10 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A11 1.92732 -0.00000 0.00000 -0.00000 -0.00000 1.92732 A12 1.87013 0.00000 0.00000 -0.00000 -0.00000 1.87013 A13 2.04047 -0.00000 0.00000 0.00000 0.00000 2.04047 A14 1.93482 0.00000 0.00000 -0.00000 -0.00000 1.93482 A15 1.90333 -0.00000 0.00000 -0.00000 -0.00000 1.90333 A16 1.88888 -0.00000 0.00000 -0.00000 -0.00000 1.88887 A17 1.83929 0.00000 0.00000 0.00000 0.00000 1.83929 A18 1.84519 0.00000 0.00000 0.00000 0.00000 1.84519 A19 2.02898 -0.00000 0.00000 -0.00000 -0.00000 2.02898 A20 1.97823 0.00000 0.00000 -0.00000 -0.00000 1.97822 A21 1.80222 0.00000 0.00000 -0.00000 -0.00000 1.80222 A22 1.98478 0.00000 0.00000 0.00000 0.00000 1.98478 A23 1.78742 0.00000 0.00000 0.00001 0.00001 1.78742 A24 1.85007 -0.00000 0.00000 -0.00000 -0.00000 1.85006 A25 1.94462 0.00000 0.00000 0.00000 0.00000 1.94462 A26 1.88143 -0.00000 0.00000 -0.00000 -0.00000 1.88143 A27 1.95753 -0.00000 0.00000 -0.00000 -0.00000 1.95753 A28 1.87959 0.00000 0.00000 0.00001 0.00001 1.87959 A29 1.90830 0.00000 0.00000 -0.00000 -0.00000 1.90830 A30 1.88976 0.00000 0.00000 -0.00000 -0.00000 1.88976 A31 1.95055 -0.00000 0.00000 -0.00000 -0.00000 1.95054 A32 1.95411 0.00000 0.00000 -0.00000 -0.00000 1.95411 A33 1.88295 -0.00000 0.00000 0.00000 0.00000 1.88295 A34 1.91121 0.00000 0.00000 -0.00000 -0.00000 1.91121 A35 1.88065 0.00000 0.00000 0.00000 0.00000 1.88065 A36 1.88139 0.00000 0.00000 -0.00000 -0.00000 1.88139 A37 1.96035 -0.00000 0.00000 -0.00002 -0.00002 1.96033 A38 1.95493 0.00000 0.00000 0.00000 0.00000 1.95493 A39 1.87101 0.00000 0.00000 -0.00000 -0.00000 1.87100 A40 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A41 1.94376 -0.00000 0.00000 -0.00000 -0.00000 1.94376 A42 1.92768 0.00000 0.00000 0.00000 0.00000 1.92768 A43 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A44 1.88892 -0.00000 0.00000 -0.00000 -0.00000 1.88892 A45 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A46 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A47 1.94575 -0.00000 0.00000 -0.00000 -0.00000 1.94575 A48 1.94167 -0.00000 0.00000 -0.00000 -0.00000 1.94167 A49 1.87930 -0.00000 0.00000 0.00000 0.00000 1.87930 A50 1.87948 -0.00000 0.00000 -0.00000 -0.00000 1.87948 A51 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A52 1.87339 0.00000 0.00000 0.00001 0.00001 1.87340 D1 -3.04887 -0.00000 0.00000 -0.00008 -0.00008 -3.04895 D2 -0.93342 0.00000 0.00000 -0.00007 -0.00007 -0.93349 D3 1.08025 -0.00000 0.00000 -0.00008 -0.00008 1.08017 D4 1.08649 -0.00000 0.00000 -0.00008 -0.00008 1.08641 D5 -3.08124 0.00000 0.00000 -0.00008 -0.00008 -3.08132 D6 -1.06757 0.00000 0.00000 -0.00008 -0.00008 -1.06765 D7 -1.00048 -0.00000 0.00000 -0.00009 -0.00009 -1.00057 D8 1.11498 -0.00000 0.00000 -0.00008 -0.00008 1.11489 D9 3.12864 -0.00000 0.00000 -0.00009 -0.00009 3.12856 D10 3.09018 0.00000 0.00000 -0.00001 -0.00001 3.09017 D11 -1.10386 0.00000 0.00000 -0.00001 -0.00001 -1.10387 D12 1.00224 0.00000 0.00000 -0.00001 -0.00001 1.00223 D13 -1.01969 0.00000 0.00000 -0.00000 -0.00000 -1.01969 D14 1.06945 0.00000 0.00000 -0.00000 -0.00000 1.06945 D15 -3.10763 0.00000 0.00000 -0.00000 -0.00000 -3.10763 D16 1.09040 -0.00000 0.00000 -0.00001 -0.00001 1.09040 D17 -3.10364 -0.00000 0.00000 -0.00001 -0.00001 -3.10365 D18 -0.99754 -0.00000 0.00000 -0.00001 -0.00001 -0.99754 D19 3.10767 -0.00000 0.00000 -0.00003 -0.00003 3.10764 D20 -1.09153 -0.00000 0.00000 -0.00003 -0.00003 -1.09156 D21 1.02607 -0.00000 0.00000 -0.00003 -0.00003 1.02604 D22 0.96879 -0.00000 0.00000 -0.00003 -0.00003 0.96875 D23 3.05277 -0.00000 0.00000 -0.00003 -0.00003 3.05274 D24 -1.11282 -0.00000 0.00000 -0.00003 -0.00003 -1.11285 D25 -1.13725 0.00000 0.00000 -0.00002 -0.00002 -1.13727 D26 0.94673 0.00000 0.00000 -0.00002 -0.00002 0.94671 D27 3.06433 0.00000 0.00000 -0.00002 -0.00002 3.06431 D28 3.11471 0.00000 0.00000 -0.00005 -0.00005 3.11467 D29 -1.12096 0.00000 0.00000 -0.00005 -0.00005 -1.12101 D30 0.99393 -0.00000 0.00000 -0.00006 -0.00006 0.99388 D31 3.06432 -0.00000 0.00000 -0.00009 -0.00009 3.06423 D32 -1.04316 -0.00000 0.00000 -0.00009 -0.00009 -1.04325 D33 0.98140 -0.00000 0.00000 -0.00009 -0.00009 0.98131 D34 0.97346 -0.00000 0.00000 -0.00008 -0.00008 0.97338 D35 -3.13401 -0.00000 0.00000 -0.00008 -0.00008 -3.13410 D36 -1.10945 -0.00000 0.00000 -0.00008 -0.00008 -1.10954 D37 -1.08244 0.00000 0.00000 -0.00008 -0.00008 -1.08252 D38 1.09327 0.00000 0.00000 -0.00009 -0.00009 1.09319 D39 3.11783 0.00000 0.00000 -0.00008 -0.00008 3.11775 D40 -0.82695 0.00000 0.00000 0.00000 0.00000 -0.82695 D41 3.10814 -0.00000 0.00000 0.00001 0.00001 3.10814 D42 1.11472 0.00000 0.00000 0.00001 0.00001 1.11473 D43 -3.02569 -0.00000 0.00000 0.00000 0.00000 -3.02568 D44 0.90941 -0.00000 0.00000 0.00001 0.00001 0.90941 D45 -1.08401 0.00000 0.00000 0.00001 0.00001 -1.08400 D46 1.28991 -0.00000 0.00000 -0.00000 -0.00000 1.28991 D47 -1.05818 -0.00000 0.00000 0.00000 0.00000 -1.05818 D48 -3.05160 -0.00000 0.00000 0.00001 0.00001 -3.05159 D49 -3.13226 -0.00000 0.00000 0.00000 0.00000 -3.13226 D50 -1.07355 0.00000 0.00000 0.00001 0.00001 -1.07353 D51 1.00515 -0.00000 0.00000 0.00001 0.00001 1.00516 D52 -0.78708 -0.00000 0.00000 -0.00000 -0.00000 -0.78708 D53 1.27164 0.00000 0.00000 0.00000 0.00000 1.27164 D54 -2.93285 -0.00000 0.00000 -0.00000 -0.00000 -2.93285 D55 1.20068 -0.00000 0.00000 -0.00000 -0.00000 1.20068 D56 -3.02379 0.00000 0.00000 0.00001 0.00001 -3.02378 D57 -0.94509 -0.00000 0.00000 0.00000 0.00000 -0.94508 D58 -2.99507 -0.00000 0.00000 -0.00000 -0.00000 -2.99507 D59 -0.84362 -0.00000 0.00000 -0.00001 -0.00001 -0.84363 D60 1.22374 -0.00000 0.00000 -0.00000 -0.00000 1.22374 D61 0.91951 0.00000 0.00000 0.00001 0.00001 0.91951 D62 3.07095 0.00000 0.00000 0.00000 0.00000 3.07095 D63 -1.14487 0.00000 0.00000 0.00000 0.00000 -1.14487 D64 -1.03053 -0.00000 0.00000 -0.00000 -0.00000 -1.03054 D65 1.12091 -0.00000 0.00000 -0.00001 -0.00001 1.12091 D66 -3.09491 -0.00000 0.00000 -0.00001 -0.00001 -3.09491 D67 1.16239 0.00000 0.00000 -0.00004 -0.00004 1.16235 D68 -3.01395 -0.00000 0.00000 -0.00006 -0.00006 -3.01401 D69 -3.00646 -0.00000 0.00000 -0.00004 -0.00004 -3.00650 D70 -0.89962 -0.00000 0.00000 -0.00006 -0.00006 -0.89967 D71 -0.92174 0.00000 0.00000 -0.00004 -0.00004 -0.92178 D72 1.18510 -0.00000 0.00000 -0.00005 -0.00005 1.18504 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.661922D-10 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(1,20) 1.5361 -DE/DX = 0.0 ! ! R3 R(1,24) 1.5364 -DE/DX = 0.0 ! ! R4 R(1,28) 1.4419 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0954 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5243 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0962 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.516 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5175 -DE/DX = 0.0 ! ! R13 R(4,13) 1.6198 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0916 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0949 -DE/DX = 0.0 ! ! R20 R(13,14) 0.9819 -DE/DX = 0.0 ! ! R21 R(13,15) 0.9817 -DE/DX = 0.0 ! ! R22 R(20,21) 1.0968 -DE/DX = 0.0 ! ! R23 R(20,22) 1.0959 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0952 -DE/DX = 0.0 ! ! R25 R(24,25) 1.0969 -DE/DX = 0.0 ! ! R26 R(24,26) 1.0942 -DE/DX = 0.0 ! ! R27 R(24,27) 1.0958 -DE/DX = 0.0 ! ! R28 R(28,29) 0.9713 -DE/DX = 0.0 ! ! A1 A(2,1,20) 109.3557 -DE/DX = 0.0 ! ! A2 A(2,1,24) 112.7516 -DE/DX = 0.0 ! ! A3 A(2,1,28) 105.0602 -DE/DX = 0.0 ! ! A4 A(20,1,24) 110.2719 -DE/DX = 0.0 ! ! A5 A(20,1,28) 109.4299 -DE/DX = 0.0 ! ! A6 A(24,1,28) 109.8178 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.8045 -DE/DX = 0.0 ! ! A8 A(1,2,18) 107.0536 -DE/DX = 0.0 ! ! A9 A(1,2,19) 108.5813 -DE/DX = 0.0 ! ! A10 A(3,2,18) 109.5627 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.4273 -DE/DX = 0.0 ! ! A12 A(18,2,19) 107.1508 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9104 -DE/DX = 0.0 ! ! A14 A(2,3,16) 110.8571 -DE/DX = 0.0 ! ! A15 A(2,3,17) 109.0529 -DE/DX = 0.0 ! ! A16 A(4,3,16) 108.2246 -DE/DX = 0.0 ! ! A17 A(4,3,17) 105.3834 -DE/DX = 0.0 ! ! A18 A(16,3,17) 105.7213 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.2521 -DE/DX = 0.0 ! ! A20 A(3,4,9) 113.344 -DE/DX = 0.0 ! ! A21 A(3,4,13) 103.2599 -DE/DX = 0.0 ! ! A22 A(5,4,9) 113.7193 -DE/DX = 0.0 ! ! A23 A(5,4,13) 102.4114 -DE/DX = 0.0 ! ! A24 A(9,4,13) 106.001 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4185 -DE/DX = 0.0 ! ! A26 A(4,5,7) 107.7982 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.1583 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6923 -DE/DX = 0.0 ! ! A29 A(6,5,8) 109.3375 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2753 -DE/DX = 0.0 ! ! A31 A(4,9,10) 111.7581 -DE/DX = 0.0 ! ! A32 A(4,9,11) 111.9625 -DE/DX = 0.0 ! ! A33 A(4,9,12) 107.8851 -DE/DX = 0.0 ! ! A34 A(10,9,11) 109.5041 -DE/DX = 0.0 ! ! A35 A(10,9,12) 107.7534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 107.7959 -DE/DX = 0.0 ! ! A37 A(4,13,14) 112.3199 -DE/DX = 0.0 ! ! A38 A(4,13,15) 112.0091 -DE/DX = 0.0 ! ! A39 A(14,13,15) 107.2007 -DE/DX = 0.0 ! ! A40 A(1,20,21) 110.3575 -DE/DX = 0.0 ! ! A41 A(1,20,22) 111.3695 -DE/DX = 0.0 ! ! A42 A(1,20,23) 110.4481 -DE/DX = 0.0 ! ! A43 A(21,20,22) 107.8065 -DE/DX = 0.0 ! ! A44 A(21,20,23) 108.2269 -DE/DX = 0.0 ! ! A45 A(22,20,23) 108.5301 -DE/DX = 0.0 ! ! A46 A(1,24,25) 110.046 -DE/DX = 0.0 ! ! A47 A(1,24,26) 111.4832 -DE/DX = 0.0 ! ! A48 A(1,24,27) 111.2496 -DE/DX = 0.0 ! ! A49 A(25,24,26) 107.676 -DE/DX = 0.0 ! ! A50 A(25,24,27) 107.6864 -DE/DX = 0.0 ! ! A51 A(26,24,27) 108.5545 -DE/DX = 0.0 ! ! A52 A(1,28,29) 107.3373 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -174.6876 -DE/DX = 0.0 ! ! D2 D(20,1,2,18) -53.4809 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 61.8938 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 62.2511 -DE/DX = 0.0 ! ! D5 D(24,1,2,18) -176.5421 -DE/DX = 0.0 ! ! D6 D(24,1,2,19) -61.1675 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -57.3234 -DE/DX = 0.0 ! ! D8 D(28,1,2,18) 63.8834 -DE/DX = 0.0 ! ! D9 D(28,1,2,19) 179.2581 -DE/DX = 0.0 ! ! D10 D(2,1,20,21) 177.0544 -DE/DX = 0.0 ! ! D11 D(2,1,20,22) -63.2467 -DE/DX = 0.0 ! ! D12 D(2,1,20,23) 57.4241 -DE/DX = 0.0 ! ! D13 D(24,1,20,21) -58.4238 -DE/DX = 0.0 ! ! D14 D(24,1,20,22) 61.2752 -DE/DX = 0.0 ! ! D15 D(24,1,20,23) -178.0541 -DE/DX = 0.0 ! ! D16 D(28,1,20,21) 62.4755 -DE/DX = 0.0 ! ! D17 D(28,1,20,22) -177.8256 -DE/DX = 0.0 ! ! D18 D(28,1,20,23) -57.1548 -DE/DX = 0.0 ! ! D19 D(2,1,24,25) 178.0566 -DE/DX = 0.0 ! ! D20 D(2,1,24,26) -62.54 -DE/DX = 0.0 ! ! D21 D(2,1,24,27) 58.7895 -DE/DX = 0.0 ! ! D22 D(20,1,24,25) 55.5075 -DE/DX = 0.0 ! ! D23 D(20,1,24,26) 174.9108 -DE/DX = 0.0 ! ! D24 D(20,1,24,27) -63.7597 -DE/DX = 0.0 ! ! D25 D(28,1,24,25) -65.1596 -DE/DX = 0.0 ! ! D26 D(28,1,24,26) 54.2437 -DE/DX = 0.0 ! ! D27 D(28,1,24,27) 175.5732 -DE/DX = 0.0 ! ! D28 D(2,1,28,29) 178.4599 -DE/DX = 0.0 ! ! D29 D(20,1,28,29) -64.2263 -DE/DX = 0.0 ! ! D30 D(24,1,28,29) 56.9483 -DE/DX = 0.0 ! ! D31 D(1,2,3,4) 175.5723 -DE/DX = 0.0 ! ! D32 D(1,2,3,16) -59.7684 -DE/DX = 0.0 ! ! D33 D(1,2,3,17) 56.2302 -DE/DX = 0.0 ! ! D34 D(18,2,3,4) 55.775 -DE/DX = 0.0 ! ! D35 D(18,2,3,16) -179.5657 -DE/DX = 0.0 ! ! D36 D(18,2,3,17) -63.5671 -DE/DX = 0.0 ! ! D37 D(19,2,3,4) -62.0194 -DE/DX = 0.0 ! ! D38 D(19,2,3,16) 62.6399 -DE/DX = 0.0 ! ! D39 D(19,2,3,17) 178.6386 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -47.3809 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 178.0832 -DE/DX = 0.0 ! ! D42 D(2,3,4,13) 63.8687 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) -173.3591 -DE/DX = 0.0 ! ! D44 D(16,3,4,9) 52.1051 -DE/DX = 0.0 ! ! D45 D(16,3,4,13) -62.1094 -DE/DX = 0.0 ! ! D46 D(17,3,4,5) 73.9066 -DE/DX = 0.0 ! ! D47 D(17,3,4,9) -60.6293 -DE/DX = 0.0 ! ! D48 D(17,3,4,13) -174.8438 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -179.4655 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) -61.5096 -DE/DX = 0.0 ! ! D51 D(3,4,5,8) 57.5911 -DE/DX = 0.0 ! ! D52 D(9,4,5,6) -45.0962 -DE/DX = 0.0 ! ! D53 D(9,4,5,7) 72.8596 -DE/DX = 0.0 ! ! D54 D(9,4,5,8) -168.0397 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 68.794 -DE/DX = 0.0 ! ! D56 D(13,4,5,7) -173.2502 -DE/DX = 0.0 ! ! D57 D(13,4,5,8) -54.1495 -DE/DX = 0.0 ! ! D58 D(3,4,9,10) -171.6049 -DE/DX = 0.0 ! ! D59 D(3,4,9,11) -48.3361 -DE/DX = 0.0 ! ! D60 D(3,4,9,12) 70.1152 -DE/DX = 0.0 ! ! D61 D(5,4,9,10) 52.6839 -DE/DX = 0.0 ! ! D62 D(5,4,9,11) 175.9527 -DE/DX = 0.0 ! ! D63 D(5,4,9,12) -65.5961 -DE/DX = 0.0 ! ! D64 D(13,4,9,10) -59.0452 -DE/DX = 0.0 ! ! D65 D(13,4,9,11) 64.2236 -DE/DX = 0.0 ! ! D66 D(13,4,9,12) -177.3251 -DE/DX = 0.0 ! ! D67 D(3,4,13,14) 66.6 -DE/DX = 0.0 ! ! D68 D(3,4,13,15) -172.6868 -DE/DX = 0.0 ! ! D69 D(5,4,13,14) -172.2573 -DE/DX = 0.0 ! ! D70 D(5,4,13,15) -51.5441 -DE/DX = 0.0 ! ! D71 D(9,4,13,14) -52.8121 -DE/DX = 0.0 ! ! D72 D(9,4,13,15) 67.9011 -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 0.417511D+01 0.106121D+02 0.353980D+02 x 0.967816D+00 0.245994D+01 0.820549D+01 y -0.171771D+01 -0.436599D+01 -0.145634D+02 z 0.368026D+01 0.935429D+01 0.312025D+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 0.115278D+03 0.170824D+02 0.190067D+02 aniso 0.142863D+02 0.211701D+01 0.235549D+01 xx 0.110951D+03 0.164412D+02 0.182933D+02 yx 0.361717D+00 0.536009D-01 0.596390D-01 yy 0.111271D+03 0.164886D+02 0.183461D+02 zx 0.397021D+01 0.588324D+00 0.654599D+00 zy 0.157116D+00 0.232821D-01 0.259049D-01 zz 0.123612D+03 0.183173D+02 0.203808D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02855026 -0.14189541 -0.06318268 6 -0.61886977 1.11347743 2.48785140 6 1.70422131 1.73643379 4.10904532 6 1.23353231 3.15755014 6.56988479 6 -0.48475685 5.44378888 6.40413972 1 -0.70472854 6.35802760 8.24546682 1 0.40025965 6.80855876 5.12640821 1 -2.34520145 4.96588919 5.65220205 6 3.62043107 3.61640806 8.09146627 1 3.19977865 4.38481351 9.96357606 1 4.75342106 1.89885110 8.28905689 1 4.76134851 5.01341687 7.07790061 8 -0.44536022 1.19004697 8.20675724 1 0.51029750 -0.32875179 8.67914795 1 -1.07547912 1.95206641 9.77648265 1 2.77945785 0.02078990 4.54713887 1 2.98826180 2.93990129 3.01645442 1 -1.65415853 2.85478770 2.06213214 1 -1.91190323 -0.12768866 3.52466290 6 -2.39746022 -0.44972895 -1.62708637 1 -1.95890913 -1.24936422 -3.48827833 1 -3.74133508 -1.71887244 -0.69322547 1 -3.31294562 1.38470681 -1.91006406 6 1.35465728 -2.70549795 0.25145335 1 1.71632088 -3.55113368 -1.60625236 1 3.17334938 -2.50415869 1.21443878 1 0.18208072 -4.02989639 1.32803156 8 1.69609428 1.61351478 -1.31309983 1 2.18222494 0.86029404 -2.91474140 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.417511D+01 0.106121D+02 0.353980D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.417511D+01 0.106121D+02 0.353980D+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 0.115278D+03 0.170824D+02 0.190067D+02 aniso 0.142863D+02 0.211701D+01 0.235549D+01 xx 0.109876D+03 0.162819D+02 0.181161D+02 yx 0.638271D+00 0.945821D-01 0.105237D+00 yy 0.113675D+03 0.168450D+02 0.187425D+02 zx 0.474427D+00 0.703029D-01 0.782225D-01 zy 0.519593D+01 0.769958D+00 0.856694D+00 zz 0.122282D+03 0.181203D+02 0.201616D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H19O2(1+)\BESSELMAN\24-Dec -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C8H19O2(+1) protonated 2,5-dimethylhexan-2,5-diol\\1,1\C,0.00 31201711,-0.0538111724,-0.0638666335\C,0.0169046121,-0.0220189637,1.47 88097874\C,1.4266984856,-0.0126633597,2.0856875935\C,1.5247159091,0.12 3323046,3.6006975284\C,0.6823978764,1.2143031685,4.2319044861\H,0.8197 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000193,0.00000686,0.00000191\\\@ The archive entry for this job was punched. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 49 minutes 28.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 8.5 seconds. File lengths (MBytes): RWF= 186 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:11:15 2020.