Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/566854/Gau-1182.inp" -scrdir="/scratch/webmo-13362/566854/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1183. 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 5-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ----------------------------------------------------------- C7H15O(+1) protonated trans 4-methycyclohexanol isomer 2 Cs ----------------------------------------------------------- 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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 C 2 B17 1 A16 6 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52876 B2 1.52876 B3 1.57222 B4 1.49969 B5 1.57222 B6 1.11423 B7 1.09219 B8 1.09883 B9 1.49938 B10 1.06276 B11 1.06276 B12 1.09219 B13 1.11423 B14 1.08592 B15 1.08174 B16 1.09846 B17 1.52971 B18 1.1204 B19 1.1204 B20 1.0946 B21 1.08592 B22 1.08174 A1 110.95093 A2 110.98983 A3 111.62702 A4 110.98983 A5 106.63328 A6 107.52692 A7 109.18563 A8 109.28926 A9 107.81323 A10 107.81323 A11 107.52692 A12 106.63328 A13 110.48445 A14 111.93116 A15 107.84992 A16 111.00434 A17 109.96316 A18 109.96316 A19 110.87538 A20 110.48445 A21 111.93116 D1 54.24015 D2 -55.49596 D3 -54.24015 D4 179.09985 D5 -67.56805 D6 64.04273 D7 -177.22521 D8 179.65289 D9 -57.76872 D10 67.56805 D11 -179.09985 D12 -64.86133 D13 174.60687 D14 63.67227 D15 -178.16741 D16 -179.29056 D17 -56.81265 D18 61.9484 D19 64.86133 D20 -174.60687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 estimate D2E/DX2 ! ! R2 R(1,6) 1.5722 estimate D2E/DX2 ! ! R3 R(1,22) 1.0859 estimate D2E/DX2 ! ! R4 R(1,23) 1.0817 estimate D2E/DX2 ! ! R5 R(2,3) 1.5288 estimate D2E/DX2 ! ! R6 R(2,17) 1.0985 estimate D2E/DX2 ! ! R7 R(2,18) 1.5297 estimate D2E/DX2 ! ! R8 R(3,4) 1.5722 estimate D2E/DX2 ! ! R9 R(3,15) 1.0859 estimate D2E/DX2 ! ! R10 R(3,16) 1.0817 estimate D2E/DX2 ! ! R11 R(4,5) 1.4997 estimate D2E/DX2 ! ! R12 R(4,13) 1.0922 estimate D2E/DX2 ! ! R13 R(4,14) 1.1142 estimate D2E/DX2 ! ! R14 R(5,6) 1.4997 estimate D2E/DX2 ! ! R15 R(5,9) 1.0988 estimate D2E/DX2 ! ! R16 R(5,10) 1.4994 estimate D2E/DX2 ! ! R17 R(6,7) 1.1142 estimate D2E/DX2 ! ! R18 R(6,8) 1.0922 estimate D2E/DX2 ! ! R19 R(10,11) 1.0628 estimate D2E/DX2 ! ! R20 R(10,12) 1.0628 estimate D2E/DX2 ! ! R21 R(18,19) 1.1204 estimate D2E/DX2 ! ! R22 R(18,20) 1.1204 estimate D2E/DX2 ! ! R23 R(18,21) 1.0946 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9898 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.4845 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.9312 estimate D2E/DX2 ! ! A4 A(6,1,22) 107.4587 estimate D2E/DX2 ! ! A5 A(6,1,23) 107.7008 estimate D2E/DX2 ! ! A6 A(22,1,23) 108.1044 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9509 estimate D2E/DX2 ! ! A8 A(1,2,17) 107.8499 estimate D2E/DX2 ! ! A9 A(1,2,18) 111.0043 estimate D2E/DX2 ! ! A10 A(3,2,17) 107.8499 estimate D2E/DX2 ! ! A11 A(3,2,18) 111.0043 estimate D2E/DX2 ! ! A12 A(17,2,18) 108.0293 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9898 estimate D2E/DX2 ! ! A14 A(2,3,15) 110.4845 estimate D2E/DX2 ! ! A15 A(2,3,16) 111.9312 estimate D2E/DX2 ! ! A16 A(4,3,15) 107.4587 estimate D2E/DX2 ! ! A17 A(4,3,16) 107.7008 estimate D2E/DX2 ! ! A18 A(15,3,16) 108.1044 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.627 estimate D2E/DX2 ! ! A20 A(3,4,13) 107.5269 estimate D2E/DX2 ! ! A21 A(3,4,14) 106.6333 estimate D2E/DX2 ! ! A22 A(5,4,13) 111.8779 estimate D2E/DX2 ! ! A23 A(5,4,14) 112.7965 estimate D2E/DX2 ! ! A24 A(13,4,14) 106.0017 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.1888 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.1856 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.2893 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.1856 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.2893 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.661 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.627 estimate D2E/DX2 ! ! A32 A(1,6,7) 106.6333 estimate D2E/DX2 ! ! A33 A(1,6,8) 107.5269 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.7965 estimate D2E/DX2 ! ! A35 A(5,6,8) 111.8779 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.0017 estimate D2E/DX2 ! ! A37 A(5,10,11) 107.8132 estimate D2E/DX2 ! ! A38 A(5,10,12) 107.8132 estimate D2E/DX2 ! ! A39 A(11,10,12) 113.2334 estimate D2E/DX2 ! ! A40 A(2,18,19) 109.9632 estimate D2E/DX2 ! ! A41 A(2,18,20) 109.9632 estimate D2E/DX2 ! ! A42 A(2,18,21) 110.8754 estimate D2E/DX2 ! ! A43 A(19,18,20) 110.9662 estimate D2E/DX2 ! ! A44 A(19,18,21) 107.5117 estimate D2E/DX2 ! ! A45 A(20,18,21) 107.5117 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.2402 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 63.6723 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -178.1674 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 64.8613 estimate D2E/DX2 ! ! D5 D(22,1,2,17) -177.2262 estimate D2E/DX2 ! ! D6 D(22,1,2,18) -59.0659 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -174.6069 estimate D2E/DX2 ! ! D8 D(23,1,2,17) -56.6944 estimate D2E/DX2 ! ! D9 D(23,1,2,18) 61.4659 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.496 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.0999 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -67.5681 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -65.4073 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 58.1966 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 171.5287 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 178.3407 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -58.0554 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 55.2767 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.2402 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -64.8613 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 174.6069 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -63.6723 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 177.2262 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 56.6944 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 178.1674 estimate D2E/DX2 ! ! D26 D(18,2,3,15) 59.0659 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -61.4659 estimate D2E/DX2 ! ! D28 D(1,2,18,19) -179.2906 estimate D2E/DX2 ! ! D29 D(1,2,18,20) -56.8126 estimate D2E/DX2 ! ! D30 D(1,2,18,21) 61.9484 estimate D2E/DX2 ! ! D31 D(3,2,18,19) 56.8126 estimate D2E/DX2 ! ! D32 D(3,2,18,20) 179.2906 estimate D2E/DX2 ! ! D33 D(3,2,18,21) -61.9484 estimate D2E/DX2 ! ! D34 D(17,2,18,19) -61.239 estimate D2E/DX2 ! ! D35 D(17,2,18,20) 61.239 estimate D2E/DX2 ! ! D36 D(17,2,18,21) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -55.496 estimate D2E/DX2 ! ! D38 D(2,3,4,13) 67.5681 estimate D2E/DX2 ! ! D39 D(2,3,4,14) -179.0999 estimate D2E/DX2 ! ! D40 D(15,3,4,5) 65.4073 estimate D2E/DX2 ! ! D41 D(15,3,4,13) -171.5287 estimate D2E/DX2 ! ! D42 D(15,3,4,14) -58.1966 estimate D2E/DX2 ! ! D43 D(16,3,4,5) -178.3407 estimate D2E/DX2 ! ! D44 D(16,3,4,13) -55.2767 estimate D2E/DX2 ! ! D45 D(16,3,4,14) 58.0554 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 56.4926 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -64.0427 estimate D2E/DX2 ! ! D48 D(3,4,5,10) 177.2252 estimate D2E/DX2 ! ! D49 D(13,4,5,6) -64.0584 estimate D2E/DX2 ! ! D50 D(13,4,5,9) 175.4062 estimate D2E/DX2 ! ! D51 D(13,4,5,10) 56.6742 estimate D2E/DX2 ! ! D52 D(14,4,5,6) 176.5354 estimate D2E/DX2 ! ! D53 D(14,4,5,9) 56.0001 estimate D2E/DX2 ! ! D54 D(14,4,5,10) -62.732 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -56.4926 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -176.5354 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 64.0584 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 64.0427 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -56.0001 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -175.4062 estimate D2E/DX2 ! ! D61 D(10,5,6,1) -177.2252 estimate D2E/DX2 ! ! D62 D(10,5,6,7) 62.732 estimate D2E/DX2 ! ! D63 D(10,5,6,8) -56.6742 estimate D2E/DX2 ! ! D64 D(4,5,10,11) 57.7687 estimate D2E/DX2 ! ! D65 D(4,5,10,12) -179.6529 estimate D2E/DX2 ! ! D66 D(6,5,10,11) 179.6529 estimate D2E/DX2 ! ! D67 D(6,5,10,12) -57.7687 estimate D2E/DX2 ! ! D68 D(9,5,10,11) -61.2892 estimate D2E/DX2 ! ! D69 D(9,5,10,12) 61.2892 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 1.528760 3 6 0 1.427689 0.000000 2.075396 4 6 0 2.260360 1.191160 1.475659 5 6 0 2.256988 1.168083 -0.023849 6 6 0 0.857823 1.191160 -0.563174 7 1 0 0.821998 1.112713 -1.674064 8 1 0 0.339284 2.118456 -0.309947 9 1 0 2.763264 0.257135 -0.372122 10 8 0 3.006202 2.360223 -0.539242 11 1 0 3.990007 2.323922 -0.138900 12 1 0 2.984106 2.323922 -1.601153 13 1 0 1.838461 2.118456 1.869370 14 1 0 3.284996 1.112713 1.906335 15 1 0 1.937105 -0.920901 1.807710 16 1 0 1.447783 0.094314 3.152831 17 1 0 -0.489461 0.923946 1.865466 18 6 0 -0.797059 -1.184930 2.077066 19 1 0 -0.796531 -1.160784 3.197202 20 1 0 -1.842951 -1.160784 1.676048 21 1 0 -0.347586 -2.133885 1.767868 22 1 0 0.432140 -0.920901 -0.380021 23 1 0 -0.999018 0.094314 -0.404022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528760 0.000000 3 C 2.519040 1.528760 0.000000 4 C 2.950535 2.555564 1.572223 0.000000 5 C 2.541453 2.978088 2.541453 1.499689 0.000000 6 C 1.572223 2.555564 2.950535 2.474662 1.499689 7 H 2.171704 3.488824 3.957706 3.463495 2.187573 8 H 2.167726 2.825564 3.370807 2.781870 2.159317 9 H 2.800039 3.363792 2.800039 2.130636 1.098834 10 O 3.859882 4.345634 3.859882 2.445979 1.499383 11 H 4.619530 4.909364 4.107212 2.623286 2.086277 12 H 4.107212 4.909364 4.619530 3.357638 2.086277 13 H 3.370807 2.825564 2.167726 1.092193 2.159317 14 H 3.957706 3.488824 2.171704 1.114232 2.187573 15 H 2.805040 2.162925 1.085918 2.162302 2.796567 16 H 3.470636 2.177746 1.081742 2.162465 3.449506 17 H 2.138507 1.098462 2.138507 2.790137 3.342469 18 C 2.520628 1.529706 2.520628 3.918584 4.390640 19 H 3.493420 2.183021 2.748276 4.223734 5.012262 20 H 2.748276 2.183021 3.493420 4.733810 5.012262 21 H 2.792784 2.175191 2.792784 4.235881 4.571330 22 H 1.085918 2.162925 2.805040 3.353615 2.796567 23 H 1.081742 2.177746 3.470636 3.919160 3.449506 6 7 8 9 10 6 C 0.000000 7 H 1.114232 0.000000 8 H 1.092193 1.762199 0.000000 9 H 2.130636 2.489093 3.056806 0.000000 10 O 2.445979 2.759502 2.687653 2.123659 0.000000 11 H 3.357638 3.722907 3.660498 2.414726 1.062761 12 H 2.623286 2.479326 2.950341 2.414726 1.062761 13 H 2.781870 3.821078 2.645176 3.056806 2.687653 14 H 3.463495 4.345758 3.821078 2.489093 2.759502 15 H 3.353615 4.183515 4.034252 2.611890 4.173359 16 H 3.919160 4.972691 4.161340 3.765938 4.603739 17 H 2.790137 3.779395 2.616504 4.003955 4.479416 18 C 3.918584 4.687375 4.231012 4.555652 5.820478 19 H 4.733810 5.614059 4.933922 5.236669 6.388997 20 H 4.223734 4.847059 4.411319 5.236669 6.388997 21 H 4.235881 4.873933 4.782417 4.469219 6.063634 22 H 2.162302 2.441746 3.041583 2.611890 4.173359 23 H 2.162465 2.442589 2.428385 3.765938 4.603739 11 12 13 14 15 11 H 0.000000 12 H 1.774829 0.000000 13 H 2.950341 3.660498 0.000000 14 H 2.479326 3.722907 1.762199 0.000000 15 H 4.304948 4.821352 3.041583 2.441746 0.000000 16 H 4.719062 5.470997 2.428385 2.442589 1.754836 17 H 5.103239 5.103239 2.616504 3.779395 3.048773 18 C 6.335499 6.335499 4.231012 4.687375 2.760057 19 H 6.795859 7.032823 4.411319 4.847059 3.075873 20 H 7.032823 6.795859 4.933922 5.614059 3.789947 21 H 6.505576 6.505576 4.782417 4.873933 2.587031 22 H 4.821352 4.304948 4.034252 4.183515 2.655388 23 H 5.470997 4.719062 4.161340 4.972691 3.813559 16 17 18 19 20 16 H 0.000000 17 H 2.469517 0.000000 18 C 2.798759 2.141670 0.000000 19 H 2.571806 2.492772 1.120397 0.000000 20 H 3.819043 2.492772 1.120397 1.846323 0.000000 21 H 3.179048 3.062676 1.094598 1.786470 1.786470 22 H 3.813559 3.048773 2.760057 3.789947 3.075873 23 H 4.317180 2.469517 2.798759 3.819043 2.571806 21 22 23 21 H 0.000000 22 H 2.587031 0.000000 23 H 3.179048 1.754836 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016854 0.811606 1.259520 2 6 0 -0.673357 1.377044 -0.000000 3 6 0 -0.016854 0.811606 -1.259520 4 6 0 -0.016854 -0.760460 -1.237331 5 6 0 0.640042 -1.295781 0.000000 6 6 0 -0.016854 -0.760460 1.237331 7 1 0 0.489031 -1.092641 2.172879 8 1 0 -1.054455 -1.090615 1.322588 9 1 0 1.700134 -1.006574 0.000000 10 8 0 0.551084 -2.792522 0.000000 11 1 0 1.017001 -3.145902 -0.887415 12 1 0 1.017001 -3.145902 0.887415 13 1 0 -1.054455 -1.090615 -1.322588 14 1 0 0.489031 -1.092641 -2.172879 15 1 0 1.017087 1.136472 -1.327694 16 1 0 -0.528548 1.127848 -2.158590 17 1 0 -1.726467 1.064670 -0.000000 18 6 0 -0.633105 2.906220 -0.000000 19 1 0 -1.129559 3.301942 -0.923161 20 1 0 -1.129559 3.301942 0.923161 21 1 0 0.399551 3.269218 0.000000 22 1 0 1.017087 1.136472 1.327694 23 1 0 -0.528548 1.127848 2.158590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1762898 1.2649397 1.0383014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 417.6833672419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.33D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7068675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 320. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1501 19. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 320. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1513 530. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -350.911779360 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0057 ********************************************************************** 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") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (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 -- -19.30197 -10.27964 -10.19445 -10.19445 -10.17983 Alpha occ. eigenvalues -- -10.17977 -10.17939 -10.16534 -1.16476 -0.86633 Alpha occ. eigenvalues -- -0.79549 -0.76674 -0.69737 -0.67253 -0.62430 Alpha occ. eigenvalues -- -0.62016 -0.58734 -0.56979 -0.51868 -0.46510 Alpha occ. eigenvalues -- -0.45951 -0.45684 -0.43390 -0.42144 -0.40001 Alpha occ. eigenvalues -- -0.39837 -0.37379 -0.36427 -0.36253 -0.33512 Alpha occ. eigenvalues -- -0.32718 -0.32547 Alpha virt. eigenvalues -- -0.05422 -0.00033 0.00423 0.01454 0.02227 Alpha virt. eigenvalues -- 0.02952 0.04620 0.05404 0.05622 0.06057 Alpha virt. eigenvalues -- 0.06204 0.06785 0.08185 0.08231 0.09079 Alpha virt. eigenvalues -- 0.09308 0.09644 0.10044 0.11107 0.11332 Alpha virt. eigenvalues -- 0.13214 0.13365 0.13856 0.15029 0.15070 Alpha virt. eigenvalues -- 0.15971 0.15988 0.17292 0.17609 0.17799 Alpha virt. eigenvalues -- 0.18286 0.18868 0.19011 0.20248 0.20453 Alpha virt. eigenvalues -- 0.20755 0.22026 0.22315 0.22663 0.24031 Alpha virt. eigenvalues -- 0.24441 0.25330 0.26001 0.26656 0.27656 Alpha virt. eigenvalues -- 0.28163 0.28293 0.28631 0.29856 0.30352 Alpha virt. eigenvalues -- 0.30757 0.31099 0.33211 0.33836 0.37936 Alpha virt. eigenvalues -- 0.39419 0.39859 0.40367 0.41209 0.43433 Alpha virt. eigenvalues -- 0.45018 0.45946 0.46928 0.48410 0.48511 Alpha virt. eigenvalues -- 0.51766 0.52190 0.52716 0.53836 0.55011 Alpha virt. eigenvalues -- 0.55694 0.56926 0.57177 0.58117 0.61040 Alpha virt. eigenvalues -- 0.61567 0.62324 0.62991 0.63895 0.65677 Alpha virt. eigenvalues -- 0.66336 0.66703 0.67086 0.67776 0.69350 Alpha virt. eigenvalues -- 0.70262 0.71996 0.73391 0.73551 0.74317 Alpha virt. eigenvalues -- 0.74657 0.75296 0.81109 0.82870 0.83690 Alpha virt. eigenvalues -- 0.84972 0.87338 0.87811 0.91278 0.91521 Alpha virt. eigenvalues -- 0.92197 0.92820 0.96091 0.97282 0.97955 Alpha virt. eigenvalues -- 0.99508 1.02551 1.03359 1.06097 1.07693 Alpha virt. eigenvalues -- 1.10741 1.11735 1.15034 1.18357 1.20148 Alpha virt. eigenvalues -- 1.20861 1.22985 1.24162 1.24832 1.25807 Alpha virt. eigenvalues -- 1.25871 1.27150 1.30230 1.30542 1.30693 Alpha virt. eigenvalues -- 1.33109 1.35130 1.35649 1.37142 1.38576 Alpha virt. eigenvalues -- 1.39009 1.43227 1.45079 1.46460 1.47800 Alpha virt. eigenvalues -- 1.51936 1.52019 1.53240 1.53955 1.56817 Alpha virt. eigenvalues -- 1.58368 1.64484 1.68165 1.73534 1.74743 Alpha virt. eigenvalues -- 1.74986 1.78235 1.79899 1.83296 1.88650 Alpha virt. eigenvalues -- 1.89660 1.91105 1.92774 1.95538 1.97359 Alpha virt. eigenvalues -- 1.98173 2.03354 2.09525 2.10621 2.12433 Alpha virt. eigenvalues -- 2.14311 2.16952 2.18489 2.19468 2.21151 Alpha virt. eigenvalues -- 2.21285 2.22732 2.25799 2.27976 2.31236 Alpha virt. eigenvalues -- 2.31611 2.31813 2.34048 2.35453 2.36071 Alpha virt. eigenvalues -- 2.39207 2.39708 2.42371 2.42844 2.44689 Alpha virt. eigenvalues -- 2.46088 2.52257 2.53346 2.56748 2.58111 Alpha virt. eigenvalues -- 2.58294 2.67730 2.68543 2.68731 2.72439 Alpha virt. eigenvalues -- 2.73403 2.74664 2.77592 2.77810 2.81957 Alpha virt. eigenvalues -- 2.83903 2.84679 2.85051 2.87654 2.92979 Alpha virt. eigenvalues -- 2.93157 2.96835 2.98114 2.99002 3.02483 Alpha virt. eigenvalues -- 3.14548 3.21211 3.25993 3.28339 3.28551 Alpha virt. eigenvalues -- 3.29837 3.31611 3.31873 3.34750 3.36100 Alpha virt. eigenvalues -- 3.42868 3.44517 3.44924 3.48983 3.50402 Alpha virt. eigenvalues -- 3.51479 3.53669 3.54250 3.55228 3.56493 Alpha virt. eigenvalues -- 3.58202 3.60434 3.63171 3.63921 3.65104 Alpha virt. eigenvalues -- 3.67605 3.68447 3.71047 3.75073 3.75105 Alpha virt. eigenvalues -- 3.76057 3.77097 3.78509 3.80589 3.87044 Alpha virt. eigenvalues -- 3.94479 3.95872 4.00145 4.06988 4.14722 Alpha virt. eigenvalues -- 4.20354 4.21380 4.21974 4.25305 4.27829 Alpha virt. eigenvalues -- 4.29653 4.33448 4.37490 4.40419 4.44350 Alpha virt. eigenvalues -- 4.53444 4.55523 4.58553 5.04633 5.43206 Alpha virt. eigenvalues -- 5.44859 6.87738 6.94734 6.97205 7.15804 Alpha virt. eigenvalues -- 7.22536 23.82661 23.88989 23.92080 23.96207 Alpha virt. eigenvalues -- 23.96408 24.00646 24.12340 49.79750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.529168 0.071343 -0.107928 0.147907 0.021406 -0.132675 2 C 0.071343 5.138028 0.071343 0.056421 0.004102 0.056421 3 C -0.107928 0.071343 5.529168 -0.132675 0.021406 0.147907 4 C 0.147907 0.056421 -0.132675 5.873503 -0.196318 -0.005779 5 C 0.021406 0.004102 0.021406 -0.196318 5.733298 -0.196318 6 C -0.132675 0.056421 0.147907 -0.005779 -0.196318 5.873503 7 H -0.019452 0.003728 -0.004422 0.007992 -0.035255 0.411243 8 H -0.069941 -0.003840 0.007239 -0.021528 -0.036293 0.480469 9 H -0.009023 0.009153 -0.009023 -0.076141 0.527066 -0.076141 10 O -0.012252 0.007676 -0.012252 -0.053530 0.187319 -0.053530 11 H -0.004153 -0.001789 0.006175 -0.022842 0.025598 0.003739 12 H 0.006175 -0.001789 -0.004153 0.003739 0.025598 -0.022842 13 H 0.007239 -0.003840 -0.069941 0.480469 -0.036293 -0.021528 14 H -0.004422 0.003728 -0.019452 0.411243 -0.035255 0.007992 15 H -0.019189 -0.045522 0.461501 -0.060823 0.006345 0.007017 16 H 0.014405 -0.040736 0.425144 -0.020631 0.000400 -0.005475 17 H -0.056676 0.457014 -0.056676 -0.024333 0.020055 -0.024333 18 C 0.007667 0.066947 0.007667 -0.064590 -0.006286 -0.064590 19 H 0.030078 -0.049437 -0.020542 0.002158 0.000749 -0.001627 20 H -0.020542 -0.049437 0.030078 -0.001627 0.000749 0.002158 21 H -0.025874 -0.013082 -0.025874 -0.004041 0.000155 -0.004041 22 H 0.461501 -0.045522 -0.019189 0.007017 0.006345 -0.060823 23 H 0.425144 -0.040736 0.014405 -0.005475 0.000400 -0.020631 7 8 9 10 11 12 1 C -0.019452 -0.069941 -0.009023 -0.012252 -0.004153 0.006175 2 C 0.003728 -0.003840 0.009153 0.007676 -0.001789 -0.001789 3 C -0.004422 0.007239 -0.009023 -0.012252 0.006175 -0.004153 4 C 0.007992 -0.021528 -0.076141 -0.053530 -0.022842 0.003739 5 C -0.035255 -0.036293 0.527066 0.187319 0.025598 0.025598 6 C 0.411243 0.480469 -0.076141 -0.053530 0.003739 -0.022842 7 H 0.549080 -0.037751 -0.006915 -0.006912 0.000070 0.006397 8 H -0.037751 0.520192 0.005293 0.001695 -0.000283 -0.000799 9 H -0.006915 0.005293 0.500783 -0.040071 -0.002427 -0.002427 10 O -0.006912 0.001695 -0.040071 7.603094 0.291081 0.291081 11 H 0.000070 -0.000283 -0.002427 0.291081 0.306245 -0.013537 12 H 0.006397 -0.000799 -0.002427 0.291081 -0.013537 0.306245 13 H -0.000133 -0.000132 0.005293 0.001695 -0.000799 -0.000283 14 H -0.000229 -0.000133 -0.006915 -0.006912 0.006397 0.000070 15 H -0.000031 -0.000364 -0.000368 0.000075 -0.000047 0.000008 16 H 0.000111 -0.000062 0.000047 -0.000508 0.000014 0.000015 17 H 0.000020 0.000051 -0.000499 -0.000363 0.000011 0.000011 18 C -0.000225 -0.000099 0.002336 -0.001238 -0.000035 -0.000035 19 H 0.000015 -0.000010 0.000008 -0.000008 0.000000 0.000000 20 H -0.000031 0.000014 0.000008 -0.000008 0.000000 0.000000 21 H 0.000025 0.000003 -0.000040 -0.000008 0.000001 0.000001 22 H -0.006521 0.005735 -0.000368 0.000075 0.000008 -0.000047 23 H -0.005086 -0.006161 0.000047 -0.000508 0.000015 0.000014 13 14 15 16 17 18 1 C 0.007239 -0.004422 -0.019189 0.014405 -0.056676 0.007667 2 C -0.003840 0.003728 -0.045522 -0.040736 0.457014 0.066947 3 C -0.069941 -0.019452 0.461501 0.425144 -0.056676 0.007667 4 C 0.480469 0.411243 -0.060823 -0.020631 -0.024333 -0.064590 5 C -0.036293 -0.035255 0.006345 0.000400 0.020055 -0.006286 6 C -0.021528 0.007992 0.007017 -0.005475 -0.024333 -0.064590 7 H -0.000133 -0.000229 -0.000031 0.000111 0.000020 -0.000225 8 H -0.000132 -0.000133 -0.000364 -0.000062 0.000051 -0.000099 9 H 0.005293 -0.006915 -0.000368 0.000047 -0.000499 0.002336 10 O 0.001695 -0.006912 0.000075 -0.000508 -0.000363 -0.001238 11 H -0.000799 0.006397 -0.000047 0.000014 0.000011 -0.000035 12 H -0.000283 0.000070 0.000008 0.000015 0.000011 -0.000035 13 H 0.520192 -0.037751 0.005735 -0.006161 0.000051 -0.000099 14 H -0.037751 0.549080 -0.006521 -0.005086 0.000020 -0.000225 15 H 0.005735 -0.006521 0.550273 -0.035565 0.007085 -0.002152 16 H -0.006161 -0.005086 -0.035565 0.559514 -0.007552 -0.009748 17 H 0.000051 0.000020 0.007085 -0.007552 0.611131 -0.003190 18 C -0.000099 -0.000225 -0.002152 -0.009748 -0.003190 5.442322 19 H 0.000014 -0.000031 -0.000339 0.004155 -0.007422 0.407142 20 H -0.000010 0.000015 -0.000308 -0.000151 -0.007422 0.407142 21 H 0.000003 0.000025 0.003595 -0.000227 0.007498 0.441866 22 H -0.000364 -0.000031 0.000643 -0.000183 0.007085 -0.002152 23 H -0.000062 0.000111 -0.000183 -0.000250 -0.007552 -0.009748 19 20 21 22 23 1 C 0.030078 -0.020542 -0.025874 0.461501 0.425144 2 C -0.049437 -0.049437 -0.013082 -0.045522 -0.040736 3 C -0.020542 0.030078 -0.025874 -0.019189 0.014405 4 C 0.002158 -0.001627 -0.004041 0.007017 -0.005475 5 C 0.000749 0.000749 0.000155 0.006345 0.000400 6 C -0.001627 0.002158 -0.004041 -0.060823 -0.020631 7 H 0.000015 -0.000031 0.000025 -0.006521 -0.005086 8 H -0.000010 0.000014 0.000003 0.005735 -0.006161 9 H 0.000008 0.000008 -0.000040 -0.000368 0.000047 10 O -0.000008 -0.000008 -0.000008 0.000075 -0.000508 11 H 0.000000 0.000000 0.000001 0.000008 0.000015 12 H 0.000000 0.000000 0.000001 -0.000047 0.000014 13 H 0.000014 -0.000010 0.000003 -0.000364 -0.000062 14 H -0.000031 0.000015 0.000025 -0.000031 0.000111 15 H -0.000339 -0.000308 0.003595 0.000643 -0.000183 16 H 0.004155 -0.000151 -0.000227 -0.000183 -0.000250 17 H -0.007422 -0.007422 0.007498 0.007085 -0.007552 18 C 0.407142 0.407142 0.441866 -0.002152 -0.009748 19 H 0.563753 -0.021887 -0.032505 -0.000308 -0.000151 20 H -0.021887 0.563753 -0.032505 -0.000339 0.004155 21 H -0.032505 -0.032505 0.547227 0.003595 -0.000227 22 H -0.000308 -0.000339 0.003595 0.550273 -0.035565 23 H -0.000151 0.004155 -0.000227 -0.035565 0.559514 Mulliken charges: 1 1 C -0.239905 2 C 0.349828 3 C -0.239905 4 C -0.300117 5 C -0.038973 6 C -0.300117 7 H 0.144281 8 H 0.156705 9 H 0.180326 10 O -0.195691 11 H 0.406556 12 H 0.406556 13 H 0.156705 14 H 0.144281 15 H 0.129135 16 H 0.128531 17 H 0.085988 18 C -0.618675 19 H 0.126196 20 H 0.126196 21 H 0.134431 22 H 0.129135 23 H 0.128531 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017762 2 C 0.435817 3 C 0.017762 4 C 0.000870 5 C 0.141353 6 C 0.000870 10 O 0.617421 18 C -0.231853 Electronic spatial extent (au): = 1172.9845 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1947 Y= -10.0745 Z= -0.0000 Tot= 10.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4223 YY= -19.3865 ZZ= -43.3475 XY= -12.8394 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7035 YY= 16.3322 ZZ= -7.6287 XY= -12.8394 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7798 YYY= -125.8785 ZZZ= -0.0000 XYY= 42.0170 XXY= -21.2039 XXZ= -0.0000 XZZ= 4.4649 YZZ= -19.3570 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.0928 YYYY= -701.3873 ZZZZ= -347.6904 XXXY= 91.0359 XXXZ= -0.0000 YYYX= -20.5335 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -150.7767 XXZZ= -81.8144 YYZZ= -183.7421 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 15.5055 N-N= 4.176833672419D+02 E-N=-1.639188928694D+03 KE= 3.489350919875D+02 Symmetry A' KE= 2.615857466136D+02 Symmetry A" KE= 8.734934537388D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021548987 0.015860767 0.000166307 2 6 -0.004549402 -0.004162670 0.003129587 3 6 0.007549921 0.015860767 -0.020183785 4 6 0.010731113 -0.003732194 0.029130623 5 6 -0.014946120 -0.028357651 0.010281610 6 6 -0.023367607 -0.003732194 -0.020437832 7 1 0.005470500 0.001939225 0.011198862 8 1 0.003731070 0.002719368 0.002262326 9 1 0.004049871 0.008574386 -0.002785954 10 8 0.045044349 -0.005433032 -0.030986534 11 1 -0.049479975 0.005427908 -0.031320090 12 1 0.011556960 0.005427908 0.057407775 13 1 -0.000778645 0.002719368 -0.004293334 14 1 -0.008502395 0.001939225 -0.009113186 15 1 0.000519609 -0.006874924 0.000392127 16 1 -0.000776495 0.000029309 0.005583454 17 1 0.000416693 -0.000523785 -0.000286648 18 6 -0.011489977 0.001229775 0.007904089 19 1 -0.004671121 -0.001239079 -0.016573161 20 1 0.013807215 -0.001239078 0.010288334 21 1 -0.000192181 0.000412215 0.000132204 22 1 -0.000180407 -0.006874924 -0.000625468 23 1 -0.005491965 0.000029309 -0.001271307 ------------------------------------------------------------------- Cartesian Forces: Max 0.057407775 RMS 0.015191943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057791007 RMS 0.008135705 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00377 0.00518 0.00604 0.00901 Eigenvalues --- 0.02040 0.02051 0.03735 0.03843 0.03984 Eigenvalues --- 0.04094 0.04325 0.04631 0.04812 0.04840 Eigenvalues --- 0.04911 0.05494 0.05567 0.05627 0.05694 Eigenvalues --- 0.05725 0.06072 0.07070 0.08005 0.08008 Eigenvalues --- 0.08284 0.08284 0.08591 0.09095 0.12053 Eigenvalues --- 0.13439 0.15559 0.15638 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18015 0.19766 Eigenvalues --- 0.24957 0.25845 0.28195 0.28643 0.29451 Eigenvalues --- 0.31524 0.31524 0.31566 0.31742 0.32156 Eigenvalues --- 0.32156 0.32442 0.33811 0.33853 0.34287 Eigenvalues --- 0.34560 0.34560 0.35289 0.35289 0.35785 Eigenvalues --- 0.35785 0.38160 0.38160 RFO step: Lambda=-2.74007022D-02 EMin= 3.72991239D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02460546 RMS(Int)= 0.00106801 Iteration 2 RMS(Cart)= 0.00110485 RMS(Int)= 0.00035778 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00035777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035777 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88894 0.00184 0.00000 0.00703 0.00696 2.89590 R2 2.97107 -0.01136 0.00000 -0.03977 -0.03977 2.93130 R3 2.05209 0.00598 0.00000 0.01572 0.01572 2.06781 R4 2.04420 0.00555 0.00000 0.01440 0.01440 2.05860 R5 2.88894 0.00184 0.00000 0.00703 0.00696 2.89590 R6 2.07579 -0.00072 0.00000 -0.00196 -0.00196 2.07383 R7 2.89073 0.00261 0.00000 0.00811 0.00811 2.89884 R8 2.97107 -0.01136 0.00000 -0.03977 -0.03977 2.93130 R9 2.05209 0.00598 0.00000 0.01572 0.01572 2.06781 R10 2.04420 0.00555 0.00000 0.01440 0.01440 2.05860 R11 2.83400 0.00438 0.00000 0.01124 0.01131 2.84531 R12 2.06395 0.00106 0.00000 0.00285 0.00285 2.06680 R13 2.10559 -0.01148 0.00000 -0.03289 -0.03289 2.07270 R14 2.83400 0.00438 0.00000 0.01124 0.01131 2.84531 R15 2.07650 -0.00436 0.00000 -0.01194 -0.01194 2.06455 R16 2.83342 0.00956 0.00000 0.02718 0.02718 2.86061 R17 2.10559 -0.01148 0.00000 -0.03289 -0.03289 2.07270 R18 2.06395 0.00106 0.00000 0.00285 0.00285 2.06680 R19 2.00833 -0.05779 0.00000 -0.14130 -0.14130 1.86703 R20 2.00833 -0.05779 0.00000 -0.14130 -0.14130 1.86703 R21 2.11724 -0.01660 0.00000 -0.04845 -0.04845 2.06879 R22 2.11724 -0.01660 0.00000 -0.04845 -0.04845 2.06879 R23 2.06849 -0.00047 0.00000 -0.00126 -0.00126 2.06723 A1 1.93714 0.00392 0.00000 0.01532 0.01537 1.95251 A2 1.92832 -0.00256 0.00000 -0.01105 -0.01143 1.91689 A3 1.95357 -0.00152 0.00000 -0.01352 -0.01357 1.93999 A4 1.87551 0.00140 0.00000 0.02060 0.02061 1.89612 A5 1.87973 -0.00139 0.00000 -0.00361 -0.00354 1.87619 A6 1.88678 0.00021 0.00000 -0.00669 -0.00683 1.87995 A7 1.93646 -0.00247 0.00000 -0.01064 -0.01075 1.92571 A8 1.88234 0.00040 0.00000 -0.00162 -0.00162 1.88072 A9 1.93739 0.00126 0.00000 0.00795 0.00799 1.94538 A10 1.88234 0.00040 0.00000 -0.00162 -0.00162 1.88072 A11 1.93739 0.00126 0.00000 0.00795 0.00799 1.94538 A12 1.88547 -0.00087 0.00000 -0.00239 -0.00240 1.88306 A13 1.93714 0.00392 0.00000 0.01532 0.01537 1.95251 A14 1.92832 -0.00256 0.00000 -0.01105 -0.01143 1.91689 A15 1.95357 -0.00152 0.00000 -0.01352 -0.01357 1.93999 A16 1.87551 0.00140 0.00000 0.02060 0.02061 1.89612 A17 1.87973 -0.00139 0.00000 -0.00361 -0.00354 1.87619 A18 1.88678 0.00021 0.00000 -0.00669 -0.00683 1.87995 A19 1.94826 -0.00685 0.00000 -0.03792 -0.03764 1.91062 A20 1.87670 0.00475 0.00000 0.02930 0.02841 1.90510 A21 1.86110 0.00512 0.00000 0.03773 0.03695 1.89805 A22 1.95264 -0.00125 0.00000 -0.01960 -0.01937 1.93326 A23 1.96867 -0.00113 0.00000 -0.01812 -0.01769 1.95099 A24 1.85008 0.00026 0.00000 0.01569 0.01460 1.86468 A25 1.94061 0.00581 0.00000 0.02958 0.02883 1.96944 A26 1.90565 0.00122 0.00000 0.02600 0.02462 1.93027 A27 1.90746 -0.00346 0.00000 -0.02392 -0.02362 1.88384 A28 1.90565 0.00122 0.00000 0.02600 0.02462 1.93027 A29 1.90746 -0.00346 0.00000 -0.02392 -0.02362 1.88384 A30 1.89649 -0.00147 0.00000 -0.03518 -0.03475 1.86175 A31 1.94826 -0.00685 0.00000 -0.03792 -0.03764 1.91062 A32 1.86110 0.00512 0.00000 0.03773 0.03695 1.89805 A33 1.87670 0.00475 0.00000 0.02930 0.02841 1.90510 A34 1.96867 -0.00113 0.00000 -0.01812 -0.01769 1.95099 A35 1.95264 -0.00125 0.00000 -0.01960 -0.01937 1.93326 A36 1.85008 0.00026 0.00000 0.01569 0.01460 1.86468 A37 1.88170 0.01095 0.00000 0.05333 0.05283 1.93453 A38 1.88170 0.01095 0.00000 0.05333 0.05283 1.93453 A39 1.97630 -0.01233 0.00000 -0.07623 -0.07717 1.89913 A40 1.91922 0.00374 0.00000 0.01786 0.01782 1.93704 A41 1.91922 0.00374 0.00000 0.01786 0.01782 1.93704 A42 1.93514 -0.00076 0.00000 0.00013 0.00006 1.93520 A43 1.93673 -0.00552 0.00000 -0.03751 -0.03752 1.89921 A44 1.87643 -0.00074 0.00000 0.00021 0.00014 1.87658 A45 1.87643 -0.00074 0.00000 0.00021 0.00014 1.87658 D1 -0.94667 -0.00051 0.00000 -0.00409 -0.00411 -0.95078 D2 1.11129 -0.00119 0.00000 -0.01306 -0.01304 1.09825 D3 -3.10961 -0.00127 0.00000 -0.01241 -0.01238 -3.12199 D4 1.13204 0.00210 0.00000 0.02429 0.02416 1.15620 D5 -3.09318 0.00142 0.00000 0.01532 0.01523 -3.07795 D6 -1.03089 0.00134 0.00000 0.01598 0.01589 -1.01501 D7 -3.04746 -0.00042 0.00000 -0.00088 -0.00084 -3.04831 D8 -0.98950 -0.00109 0.00000 -0.00984 -0.00977 -0.99928 D9 1.07278 -0.00118 0.00000 -0.00919 -0.00911 1.06367 D10 0.96859 -0.00013 0.00000 0.00368 0.00376 0.97235 D11 3.12588 -0.00235 0.00000 -0.01699 -0.01743 3.10846 D12 -1.17928 0.00256 0.00000 0.03236 0.03290 -1.14639 D13 -1.14157 -0.00023 0.00000 -0.00499 -0.00508 -1.14666 D14 1.01572 -0.00245 0.00000 -0.02566 -0.02627 0.98945 D15 2.99374 0.00246 0.00000 0.02369 0.02405 3.01779 D16 3.11263 -0.00048 0.00000 -0.00588 -0.00585 3.10678 D17 -1.01326 -0.00270 0.00000 -0.02655 -0.02704 -1.04030 D18 0.96476 0.00221 0.00000 0.02279 0.02328 0.98804 D19 0.94667 0.00051 0.00000 0.00409 0.00411 0.95078 D20 -1.13204 -0.00210 0.00000 -0.02429 -0.02416 -1.15620 D21 3.04746 0.00042 0.00000 0.00088 0.00084 3.04831 D22 -1.11129 0.00119 0.00000 0.01306 0.01304 -1.09825 D23 3.09318 -0.00142 0.00000 -0.01532 -0.01523 3.07795 D24 0.98950 0.00109 0.00000 0.00984 0.00977 0.99928 D25 3.10961 0.00127 0.00000 0.01241 0.01238 3.12199 D26 1.03089 -0.00134 0.00000 -0.01598 -0.01589 1.01501 D27 -1.07278 0.00118 0.00000 0.00919 0.00911 -1.06367 D28 -3.12921 0.00030 0.00000 0.01054 0.01055 -3.11866 D29 -0.99157 -0.00166 0.00000 -0.01282 -0.01284 -1.00441 D30 1.08120 -0.00068 0.00000 -0.00114 -0.00115 1.08005 D31 0.99157 0.00166 0.00000 0.01282 0.01284 1.00441 D32 3.12921 -0.00030 0.00000 -0.01054 -0.01055 3.11866 D33 -1.08120 0.00068 0.00000 0.00114 0.00115 -1.08005 D34 -1.06882 0.00098 0.00000 0.01168 0.01169 -1.05713 D35 1.06882 -0.00098 0.00000 -0.01168 -0.01169 1.05713 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.96859 0.00013 0.00000 -0.00368 -0.00376 -0.97235 D38 1.17928 -0.00256 0.00000 -0.03236 -0.03290 1.14639 D39 -3.12588 0.00235 0.00000 0.01699 0.01743 -3.10846 D40 1.14157 0.00023 0.00000 0.00499 0.00508 1.14666 D41 -2.99374 -0.00246 0.00000 -0.02369 -0.02405 -3.01779 D42 -1.01572 0.00245 0.00000 0.02566 0.02627 -0.98945 D43 -3.11263 0.00048 0.00000 0.00588 0.00585 -3.10678 D44 -0.96476 -0.00221 0.00000 -0.02279 -0.02328 -0.98804 D45 1.01326 0.00270 0.00000 0.02655 0.02704 1.04030 D46 0.98598 0.00299 0.00000 0.02788 0.02828 1.01426 D47 -1.11776 -0.00301 0.00000 -0.04025 -0.04050 -1.15826 D48 3.09316 0.00009 0.00000 0.00113 0.00119 3.09436 D49 -1.11803 0.00256 0.00000 0.03050 0.03064 -1.08739 D50 3.06142 -0.00343 0.00000 -0.03764 -0.03814 3.02327 D51 0.98915 -0.00033 0.00000 0.00374 0.00355 0.99270 D52 3.08112 0.00391 0.00000 0.03680 0.03731 3.11843 D53 0.97739 -0.00209 0.00000 -0.03133 -0.03147 0.94591 D54 -1.09488 0.00101 0.00000 0.01005 0.01022 -1.08466 D55 -0.98598 -0.00299 0.00000 -0.02788 -0.02828 -1.01426 D56 -3.08112 -0.00391 0.00000 -0.03680 -0.03731 -3.11843 D57 1.11803 -0.00256 0.00000 -0.03050 -0.03064 1.08739 D58 1.11776 0.00301 0.00000 0.04025 0.04050 1.15826 D59 -0.97739 0.00209 0.00000 0.03133 0.03147 -0.94591 D60 -3.06142 0.00343 0.00000 0.03764 0.03814 -3.02327 D61 -3.09316 -0.00009 0.00000 -0.00113 -0.00119 -3.09436 D62 1.09488 -0.00101 0.00000 -0.01005 -0.01022 1.08466 D63 -0.98915 0.00033 0.00000 -0.00374 -0.00355 -0.99270 D64 1.00825 -0.00041 0.00000 0.01140 0.01112 1.01938 D65 -3.13553 -0.00240 0.00000 -0.01773 -0.01751 3.13014 D66 3.13553 0.00240 0.00000 0.01773 0.01751 -3.13014 D67 -1.00825 0.00041 0.00000 -0.01140 -0.01112 -1.01938 D68 -1.06970 0.00100 0.00000 0.01457 0.01432 -1.05538 D69 1.06970 -0.00100 0.00000 -0.01457 -0.01432 1.05538 Item Value Threshold Converged? Maximum Force 0.057791 0.000450 NO RMS Force 0.008136 0.000300 NO Maximum Displacement 0.149650 0.001800 NO RMS Displacement 0.024615 0.001200 NO Predicted change in Energy=-1.524273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011278 0.008681 -0.005756 2 6 0 0.003064 0.002020 1.526652 3 6 0 1.437097 0.008681 2.066922 4 6 0 2.265336 1.187976 1.492959 5 6 0 2.239080 1.134321 -0.011529 6 6 0 0.843446 1.187976 -0.574007 7 1 0 0.843182 1.124284 -1.668981 8 1 0 0.355465 2.130892 -0.311383 9 1 0 2.765624 0.248240 -0.373745 10 8 0 2.998793 2.334821 -0.534145 11 1 0 3.927895 2.336339 -0.198152 12 1 0 3.017231 2.336339 -1.521961 13 1 0 1.845588 2.130892 1.854772 14 1 0 3.287824 1.124284 1.884734 15 1 0 1.936531 -0.929237 1.805707 16 1 0 1.447779 0.098706 3.152506 17 1 0 -0.485515 0.925419 1.862751 18 6 0 -0.799119 -1.183363 2.078483 19 1 0 -0.819344 -1.167515 3.172939 20 1 0 -1.828449 -1.167515 1.706029 21 1 0 -0.352273 -2.133380 1.771093 22 1 0 0.433804 -0.929237 -0.378769 23 1 0 -0.998716 0.098706 -0.403902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532444 0.000000 3 C 2.515741 1.532444 0.000000 4 C 2.952568 2.554506 1.551176 0.000000 5 C 2.496036 2.940726 2.496036 1.505674 0.000000 6 C 1.551176 2.554506 2.952568 2.508809 1.505674 7 H 2.168629 3.489605 3.943891 3.467629 2.166975 8 H 2.171555 2.834546 3.366012 2.791478 2.151992 9 H 2.789126 3.362123 2.789126 2.148948 1.092515 10 O 3.823005 4.320096 3.823005 2.441795 1.513767 11 H 4.560142 4.881423 4.092997 2.634901 2.081291 12 H 4.092997 4.881423 4.560142 3.312678 2.081291 13 H 3.366012 2.834546 2.171555 1.093704 2.151992 14 H 3.943891 3.489605 2.168629 1.096825 2.166975 15 H 2.804940 2.164118 1.094239 2.165298 2.766253 16 H 3.470772 2.177143 1.089363 2.146858 3.421954 17 H 2.139750 1.097423 2.139750 2.787985 3.313606 18 C 2.534120 1.533998 2.534120 3.918797 4.355509 19 H 3.489623 2.180465 2.774570 4.229175 4.979281 20 H 2.774570 2.180465 3.489623 4.727876 4.979281 21 H 2.806740 2.178520 2.806740 4.238000 4.535496 22 H 1.094239 2.164118 2.804940 3.367561 2.766253 23 H 1.089363 2.177143 3.470772 3.929202 3.421954 6 7 8 9 10 6 C 0.000000 7 H 1.096825 0.000000 8 H 1.093704 1.759034 0.000000 9 H 2.148948 2.478079 3.058944 0.000000 10 O 2.441795 2.720278 2.660525 2.105687 0.000000 11 H 3.312678 3.626000 3.580124 2.396219 0.987990 12 H 2.634901 2.493428 2.931333 2.396219 0.987990 13 H 2.791478 3.799331 2.629200 3.058944 2.660525 14 H 3.467629 4.313371 3.799331 2.478079 2.720278 15 H 3.367561 4.181605 4.043047 2.612252 4.154201 16 H 3.929202 4.966295 4.161905 3.767429 4.582275 17 H 2.787985 3.778639 2.624361 4.003797 4.457794 18 C 3.918797 4.697433 4.246035 4.557445 5.798929 19 H 4.727876 5.608968 4.939652 5.237874 6.370793 20 H 4.229175 4.876540 4.440599 5.237874 6.370793 21 H 4.238000 4.886266 4.798084 4.471435 6.042234 22 H 2.165298 2.459509 3.061873 2.612252 4.154201 23 H 2.146858 2.458621 2.443797 3.767429 4.582275 11 12 13 14 15 11 H 0.000000 12 H 1.606792 0.000000 13 H 2.931333 3.580124 0.000000 14 H 2.493428 3.626000 1.759034 0.000000 15 H 4.317982 4.785946 3.061873 2.459509 0.000000 16 H 4.731267 5.414871 2.443797 2.458621 1.763353 17 H 5.071115 5.071115 2.624361 3.778639 3.051116 18 C 6.317914 6.317914 4.246035 4.697433 2.760936 19 H 6.795405 7.002742 4.440599 4.876540 3.085603 20 H 7.002742 6.795405 4.939652 5.608968 3.773829 21 H 6.494317 6.494317 4.798084 4.886266 2.586462 22 H 4.785946 4.317982 4.043047 4.181605 2.651438 23 H 5.414871 4.731267 4.161905 4.966295 3.815064 16 17 18 19 20 16 H 0.000000 17 H 2.466688 0.000000 18 C 2.801032 2.142861 0.000000 19 H 2.596841 2.491667 1.094757 0.000000 20 H 3.798590 2.491667 1.094757 1.780482 0.000000 21 H 3.182876 3.063071 1.093934 1.765283 1.765283 22 H 3.815064 3.051116 2.760936 3.773829 3.085603 23 H 4.316640 2.466688 2.801032 3.798590 2.596841 21 22 23 21 H 0.000000 22 H 2.586462 0.000000 23 H 3.182876 1.763353 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017737 0.792607 1.257870 2 6 0 -0.678845 1.366265 -0.000000 3 6 0 -0.017737 0.792607 -1.257870 4 6 0 -0.017737 -0.758565 -1.254404 5 6 0 0.648933 -1.257640 0.000000 6 6 0 -0.017737 -0.758565 1.254404 7 1 0 0.495280 -1.113146 2.156685 8 1 0 -1.049088 -1.117562 1.314600 9 1 0 1.710431 -0.999159 0.000000 10 8 0 0.570111 -2.769354 0.000000 11 1 0 1.006309 -3.144068 -0.803396 12 1 0 1.006309 -3.144068 0.803396 13 1 0 -1.049088 -1.117562 -1.314600 14 1 0 0.495280 -1.113146 -2.156685 15 1 0 1.016934 1.142194 -1.325719 16 1 0 -0.537289 1.118135 -2.158320 17 1 0 -1.729552 1.049479 -0.000000 18 6 0 -0.649033 2.899973 -0.000000 19 1 0 -1.143581 3.301703 -0.890241 20 1 0 -1.143581 3.301703 0.890241 21 1 0 0.380454 3.269903 -0.000000 22 1 0 1.016934 1.142194 1.325719 23 1 0 -0.537289 1.118135 2.158320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1615838 1.2771369 1.0460540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1010610176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.22D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002903 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 311. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1505 47. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 326. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1504 198. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.929185913 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007294558 0.006197939 -0.001384275 2 6 -0.003150924 -0.002493911 0.002167557 3 6 0.003901058 0.006197939 -0.006317321 4 6 0.001954026 -0.001005934 0.010704640 5 6 -0.009527385 -0.015437282 0.006554000 6 6 -0.009298227 -0.001005934 -0.005652478 7 1 0.002620995 0.000069307 0.002090102 8 1 0.002148023 0.000618046 0.001638562 9 1 0.002783799 0.003688947 -0.001915008 10 8 0.011904593 0.003242710 -0.008189309 11 1 -0.007803811 0.001939636 -0.005222176 12 1 0.002086528 0.001939636 0.009155162 13 1 -0.000762167 0.000618046 -0.002591908 14 1 -0.001014734 0.000069307 -0.003195067 15 1 -0.000488916 -0.001433708 0.001170043 16 1 -0.000768639 -0.001484155 0.001394288 17 1 0.000144675 0.000144231 -0.000099523 18 6 0.000700846 0.000474890 -0.000482120 19 1 -0.001201194 0.000310284 -0.001492984 20 1 0.000964770 0.000310284 0.001655623 21 1 0.000356583 -0.000042413 -0.000245298 22 1 -0.001267509 -0.001433708 0.000038222 23 1 -0.001576948 -0.001484155 0.000219269 ------------------------------------------------------------------- Cartesian Forces: Max 0.015437282 RMS 0.004357850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010210646 RMS 0.001813734 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-02 DEPred=-1.52D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9218D-01 Trust test= 1.14D+00 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00377 0.00524 0.00602 0.00920 Eigenvalues --- 0.02006 0.02088 0.03672 0.03683 0.03892 Eigenvalues --- 0.04071 0.04456 0.04590 0.04814 0.04833 Eigenvalues --- 0.04870 0.05495 0.05573 0.05576 0.05683 Eigenvalues --- 0.05845 0.06080 0.07056 0.07743 0.07893 Eigenvalues --- 0.08113 0.08145 0.08523 0.09044 0.11990 Eigenvalues --- 0.13447 0.15449 0.15612 0.15627 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.18009 0.19751 Eigenvalues --- 0.24960 0.25224 0.28148 0.28618 0.29412 Eigenvalues --- 0.30184 0.31524 0.31589 0.31724 0.31860 Eigenvalues --- 0.32156 0.32487 0.33811 0.33853 0.34286 Eigenvalues --- 0.34560 0.34562 0.35289 0.35313 0.35762 Eigenvalues --- 0.35785 0.38151 0.38160 RFO step: Lambda=-1.05175886D-03 EMin= 3.72991239D-03 Quartic linear search produced a step of 0.22276. Iteration 1 RMS(Cart)= 0.01564490 RMS(Int)= 0.00038315 Iteration 2 RMS(Cart)= 0.00035415 RMS(Int)= 0.00022180 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022180 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89590 0.00105 0.00155 0.00208 0.00358 2.89948 R2 2.93130 -0.00395 -0.00886 -0.00842 -0.01728 2.91402 R3 2.06781 0.00072 0.00350 -0.00125 0.00225 2.07006 R4 2.05860 0.00126 0.00321 0.00087 0.00408 2.06267 R5 2.89590 0.00105 0.00155 0.00208 0.00358 2.89948 R6 2.07383 0.00003 -0.00044 0.00059 0.00015 2.07398 R7 2.89884 -0.00146 0.00181 -0.00804 -0.00624 2.89260 R8 2.93130 -0.00395 -0.00886 -0.00842 -0.01728 2.91402 R9 2.06781 0.00072 0.00350 -0.00125 0.00225 2.07006 R10 2.05860 0.00126 0.00321 0.00087 0.00408 2.06267 R11 2.84531 0.00175 0.00252 0.00433 0.00689 2.85220 R12 2.06680 -0.00004 0.00064 -0.00081 -0.00017 2.06663 R13 2.07270 -0.00209 -0.00733 0.00008 -0.00725 2.06545 R14 2.84531 0.00175 0.00252 0.00433 0.00689 2.85220 R15 2.06455 -0.00101 -0.00266 -0.00077 -0.00342 2.06113 R16 2.86061 0.01021 0.00606 0.03177 0.03782 2.89843 R17 2.07270 -0.00209 -0.00733 0.00008 -0.00725 2.06545 R18 2.06680 -0.00004 0.00064 -0.00081 -0.00017 2.06663 R19 1.86703 -0.00911 -0.03148 0.00410 -0.02738 1.83965 R20 1.86703 -0.00911 -0.03148 0.00410 -0.02738 1.83965 R21 2.06879 -0.00146 -0.01079 0.00619 -0.00461 2.06419 R22 2.06879 -0.00146 -0.01079 0.00619 -0.00461 2.06419 R23 2.06723 0.00024 -0.00028 0.00116 0.00088 2.06811 A1 1.95251 0.00063 0.00342 0.00107 0.00448 1.95699 A2 1.91689 -0.00061 -0.00255 -0.00315 -0.00580 1.91109 A3 1.93999 -0.00092 -0.00302 -0.00617 -0.00932 1.93067 A4 1.89612 0.00072 0.00459 0.00480 0.00939 1.90552 A5 1.87619 0.00071 -0.00079 0.01415 0.01342 1.88961 A6 1.87995 -0.00051 -0.00152 -0.01064 -0.01234 1.86760 A7 1.92571 -0.00012 -0.00239 0.00027 -0.00210 1.92361 A8 1.88072 0.00001 -0.00036 0.00081 0.00042 1.88114 A9 1.94538 0.00003 0.00178 -0.00209 -0.00031 1.94507 A10 1.88072 0.00001 -0.00036 0.00081 0.00042 1.88114 A11 1.94538 0.00003 0.00178 -0.00209 -0.00031 1.94507 A12 1.88306 0.00004 -0.00054 0.00256 0.00203 1.88509 A13 1.95251 0.00063 0.00342 0.00107 0.00448 1.95699 A14 1.91689 -0.00061 -0.00255 -0.00315 -0.00580 1.91109 A15 1.93999 -0.00092 -0.00302 -0.00617 -0.00932 1.93067 A16 1.89612 0.00072 0.00459 0.00480 0.00939 1.90552 A17 1.87619 0.00071 -0.00079 0.01415 0.01342 1.88961 A18 1.87995 -0.00051 -0.00152 -0.01064 -0.01234 1.86760 A19 1.91062 -0.00150 -0.00838 -0.00104 -0.00931 1.90131 A20 1.90510 0.00129 0.00633 0.00286 0.00873 1.91383 A21 1.89805 0.00184 0.00823 0.01111 0.01905 1.91710 A22 1.93326 -0.00114 -0.00432 -0.01423 -0.01845 1.91481 A23 1.95099 -0.00095 -0.00394 -0.00867 -0.01250 1.93849 A24 1.86468 0.00063 0.00325 0.01084 0.01353 1.87821 A25 1.96944 0.00121 0.00642 0.00498 0.01106 1.98051 A26 1.93027 0.00082 0.00548 0.01154 0.01622 1.94649 A27 1.88384 -0.00098 -0.00526 -0.00772 -0.01286 1.87098 A28 1.93027 0.00082 0.00548 0.01154 0.01622 1.94649 A29 1.88384 -0.00098 -0.00526 -0.00772 -0.01286 1.87098 A30 1.86175 -0.00113 -0.00774 -0.01493 -0.02237 1.83937 A31 1.91062 -0.00150 -0.00838 -0.00104 -0.00931 1.90131 A32 1.89805 0.00184 0.00823 0.01111 0.01905 1.91710 A33 1.90510 0.00129 0.00633 0.00286 0.00873 1.91383 A34 1.95099 -0.00095 -0.00394 -0.00867 -0.01250 1.93849 A35 1.93326 -0.00114 -0.00432 -0.01423 -0.01845 1.91481 A36 1.86468 0.00063 0.00325 0.01084 0.01353 1.87821 A37 1.93453 0.00358 0.01177 0.01887 0.02997 1.96450 A38 1.93453 0.00358 0.01177 0.01887 0.02997 1.96450 A39 1.89913 -0.00326 -0.01719 0.01170 -0.00665 1.89248 A40 1.93704 0.00041 0.00397 -0.00334 0.00061 1.93765 A41 1.93704 0.00041 0.00397 -0.00334 0.00061 1.93765 A42 1.93520 -0.00039 0.00001 -0.00067 -0.00067 1.93453 A43 1.89921 -0.00109 -0.00836 -0.00143 -0.00980 1.88941 A44 1.87658 0.00032 0.00003 0.00462 0.00464 1.88121 A45 1.87658 0.00032 0.00003 0.00462 0.00464 1.88121 D1 -0.95078 -0.00011 -0.00092 -0.00200 -0.00290 -0.95367 D2 1.09825 -0.00015 -0.00290 -0.00041 -0.00331 1.09494 D3 -3.12199 -0.00008 -0.00276 0.00201 -0.00075 -3.12274 D4 1.15620 0.00080 0.00538 0.00262 0.00796 1.16416 D5 -3.07795 0.00075 0.00339 0.00421 0.00755 -3.07041 D6 -1.01501 0.00083 0.00354 0.00663 0.01011 -1.00490 D7 -3.04831 -0.00080 -0.00019 -0.01651 -0.01661 -3.06491 D8 -0.99928 -0.00085 -0.00218 -0.01491 -0.01702 -1.01629 D9 1.06367 -0.00077 -0.00203 -0.01250 -0.01446 1.04921 D10 0.97235 -0.00010 0.00084 -0.00320 -0.00226 0.97009 D11 3.10846 -0.00105 -0.00388 -0.00750 -0.01154 3.09692 D12 -1.14639 0.00143 0.00733 0.01316 0.02074 -1.12565 D13 -1.14666 -0.00022 -0.00113 -0.00319 -0.00429 -1.15095 D14 0.98945 -0.00117 -0.00585 -0.00748 -0.01357 0.97588 D15 3.01779 0.00131 0.00536 0.01317 0.01871 3.03650 D16 3.10678 -0.00037 -0.00130 -0.00069 -0.00193 3.10485 D17 -1.04030 -0.00132 -0.00602 -0.00498 -0.01121 -1.05151 D18 0.98804 0.00116 0.00519 0.01567 0.02107 1.00911 D19 0.95078 0.00011 0.00092 0.00200 0.00290 0.95367 D20 -1.15620 -0.00080 -0.00538 -0.00262 -0.00796 -1.16416 D21 3.04831 0.00080 0.00019 0.01651 0.01661 3.06491 D22 -1.09825 0.00015 0.00290 0.00041 0.00331 -1.09494 D23 3.07795 -0.00075 -0.00339 -0.00421 -0.00755 3.07041 D24 0.99928 0.00085 0.00218 0.01491 0.01702 1.01629 D25 3.12199 0.00008 0.00276 -0.00201 0.00075 3.12274 D26 1.01501 -0.00083 -0.00354 -0.00663 -0.01011 1.00490 D27 -1.06367 0.00077 0.00203 0.01250 0.01446 -1.04921 D28 -3.11866 0.00035 0.00235 0.00182 0.00419 -3.11447 D29 -1.00441 -0.00047 -0.00286 -0.00454 -0.00738 -1.01179 D30 1.08005 -0.00006 -0.00026 -0.00136 -0.00159 1.07846 D31 1.00441 0.00047 0.00286 0.00454 0.00738 1.01179 D32 3.11866 -0.00035 -0.00235 -0.00182 -0.00419 3.11447 D33 -1.08005 0.00006 0.00026 0.00136 0.00159 -1.07846 D34 -1.05713 0.00041 0.00261 0.00318 0.00579 -1.05134 D35 1.05713 -0.00041 -0.00261 -0.00318 -0.00579 1.05134 D36 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D37 -0.97235 0.00010 -0.00084 0.00320 0.00226 -0.97009 D38 1.14639 -0.00143 -0.00733 -0.01316 -0.02074 1.12565 D39 -3.10846 0.00105 0.00388 0.00750 0.01154 -3.09692 D40 1.14666 0.00022 0.00113 0.00319 0.00429 1.15095 D41 -3.01779 -0.00131 -0.00536 -0.01317 -0.01871 -3.03650 D42 -0.98945 0.00117 0.00585 0.00748 0.01357 -0.97588 D43 -3.10678 0.00037 0.00130 0.00069 0.00193 -3.10485 D44 -0.98804 -0.00116 -0.00519 -0.01567 -0.02107 -1.00911 D45 1.04030 0.00132 0.00602 0.00498 0.01121 1.05151 D46 1.01426 0.00090 0.00630 -0.00559 0.00090 1.01516 D47 -1.15826 -0.00170 -0.00902 -0.03337 -0.04251 -1.20077 D48 3.09436 -0.00023 0.00027 -0.01729 -0.01695 3.07740 D49 -1.08739 0.00100 0.00682 0.00053 0.00742 -1.07997 D50 3.02327 -0.00161 -0.00850 -0.02725 -0.03599 2.98728 D51 0.99270 -0.00014 0.00079 -0.01117 -0.01043 0.98227 D52 3.11843 0.00159 0.00831 0.00205 0.01053 3.12896 D53 0.94591 -0.00102 -0.00701 -0.02573 -0.03288 0.91303 D54 -1.08466 0.00046 0.00228 -0.00965 -0.00732 -1.09198 D55 -1.01426 -0.00090 -0.00630 0.00559 -0.00090 -1.01516 D56 -3.11843 -0.00159 -0.00831 -0.00205 -0.01053 -3.12896 D57 1.08739 -0.00100 -0.00682 -0.00053 -0.00742 1.07997 D58 1.15826 0.00170 0.00902 0.03337 0.04251 1.20077 D59 -0.94591 0.00102 0.00701 0.02573 0.03288 -0.91303 D60 -3.02327 0.00161 0.00850 0.02725 0.03599 -2.98728 D61 -3.09436 0.00023 -0.00027 0.01729 0.01695 -3.07740 D62 1.08466 -0.00046 -0.00228 0.00965 0.00732 1.09198 D63 -0.99270 0.00014 -0.00079 0.01117 0.01043 -0.98227 D64 1.01938 -0.00050 0.00248 -0.01854 -0.01642 1.00296 D65 3.13014 0.00019 -0.00390 0.02161 0.01794 -3.13511 D66 -3.13014 -0.00019 0.00390 -0.02161 -0.01794 3.13511 D67 -1.01938 0.00050 -0.00248 0.01854 0.01642 -1.00296 D68 -1.05538 -0.00034 0.00319 -0.02007 -0.01718 -1.07256 D69 1.05538 0.00034 -0.00319 0.02007 0.01718 1.07256 Item Value Threshold Converged? Maximum Force 0.010211 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.080556 0.001800 NO RMS Displacement 0.015598 0.001200 NO Predicted change in Energy=-1.503874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012142 0.006683 -0.007121 2 6 0 0.002286 0.004816 1.527188 3 6 0 1.438680 0.006683 2.066603 4 6 0 2.270998 1.173807 1.498334 5 6 0 2.235852 1.111963 -0.009309 6 6 0 0.840451 1.173807 -0.581216 7 1 0 0.860015 1.113353 -1.672359 8 1 0 0.372814 2.124691 -0.310804 9 1 0 2.785418 0.249010 -0.387361 10 8 0 2.994728 2.338368 -0.531348 11 1 0 3.910109 2.378968 -0.202509 12 1 0 3.014940 2.378968 -1.503793 13 1 0 1.851251 2.124691 1.838364 14 1 0 3.296997 1.113353 1.870221 15 1 0 1.926202 -0.940571 1.811648 16 1 0 1.440296 0.083633 3.155406 17 1 0 -0.482055 0.931592 1.860371 18 6 0 -0.801650 -1.174538 2.080225 19 1 0 -0.827064 -1.153739 3.172051 20 1 0 -1.830380 -1.153739 1.713555 21 1 0 -0.356890 -2.126528 1.774269 22 1 0 0.424563 -0.940571 -0.371247 23 1 0 -1.004100 0.083633 -0.397950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534341 0.000000 3 C 2.517010 1.534341 0.000000 4 C 2.954827 2.552338 1.542032 0.000000 5 C 2.483251 2.928381 2.483251 1.509320 0.000000 6 C 1.542032 2.552338 2.954827 2.524082 1.509320 7 H 2.171780 3.493086 3.942006 3.470997 2.158394 8 H 2.169854 2.830084 3.357692 2.789312 2.141829 9 H 2.809691 3.386879 2.809691 2.162342 1.090703 10 O 3.821962 4.317145 3.821962 2.449407 1.533782 11 H 4.567281 4.888714 4.109083 2.651785 2.108498 12 H 4.109083 4.888714 4.567281 3.319432 2.108498 13 H 3.357692 2.830084 2.169854 1.093612 2.141829 14 H 3.942006 3.493086 2.171780 1.092991 2.158394 15 H 2.805144 2.162436 1.095431 2.165097 2.761279 16 H 3.470896 2.173748 1.091520 2.150450 3.421373 17 H 2.141778 1.097502 2.141778 2.787300 3.303825 18 C 2.532696 1.530699 2.532696 3.910817 4.338278 19 H 3.486829 2.176154 2.775282 4.220994 4.963458 20 H 2.775282 2.176154 3.486829 4.720709 4.963458 21 H 2.803591 2.175473 2.803591 4.227783 4.515671 22 H 1.095431 2.162436 2.805144 3.372721 2.761279 23 H 1.091520 2.173748 3.470896 3.938355 3.421373 6 7 8 9 10 6 C 0.000000 7 H 1.092991 0.000000 8 H 1.093612 1.764653 0.000000 9 H 2.162342 2.470928 3.056910 0.000000 10 O 2.449407 2.712852 2.639835 2.104748 0.000000 11 H 3.319432 3.614597 3.548076 2.415745 0.973502 12 H 2.651785 2.504775 2.910105 2.415745 0.973502 13 H 2.789312 3.785568 2.608582 3.056910 2.639835 14 H 3.470997 4.299855 3.785568 2.470928 2.712852 15 H 3.372721 4.182543 4.039016 2.643671 4.169271 16 H 3.938355 4.970348 4.161736 3.793139 4.592629 17 H 2.787300 3.783434 2.620742 4.024251 4.448299 18 C 3.910817 4.698666 4.240435 4.580669 5.794248 19 H 4.720709 5.608409 4.931337 5.261857 6.365224 20 H 4.220994 4.882863 4.438490 5.261857 6.365224 21 H 4.227783 4.884356 4.790914 4.493320 6.040241 22 H 2.165097 2.470043 3.066294 2.643671 4.169271 23 H 2.150450 2.481807 2.463615 3.793139 4.592629 11 12 13 14 15 11 H 0.000000 12 H 1.579452 0.000000 13 H 2.910105 3.548076 0.000000 14 H 2.504775 3.614597 1.764653 0.000000 15 H 4.360281 4.816309 3.066294 2.470043 0.000000 16 H 4.758585 5.427357 2.463615 2.481807 1.758063 17 H 5.063741 5.063741 2.620742 3.783434 3.050749 18 C 6.327634 6.327634 4.240435 4.698666 2.751010 19 H 6.805033 7.007463 4.438490 4.882863 3.078411 20 H 7.007463 6.805033 4.931337 5.608409 3.763904 21 H 6.512636 6.512636 4.790914 4.884356 2.573015 22 H 4.816309 4.360281 4.039016 4.182543 2.649519 23 H 5.427357 4.758585 4.161736 4.970348 3.810248 16 17 18 19 20 16 H 0.000000 17 H 2.468113 0.000000 18 C 2.786635 2.141555 0.000000 19 H 2.583077 2.487597 1.092320 0.000000 20 H 3.782505 2.487597 1.092320 1.770269 0.000000 21 H 3.165791 3.061891 1.094398 1.766685 1.766685 22 H 3.810248 3.050749 2.751010 3.763904 3.078411 23 H 4.312935 2.468113 2.786635 3.782505 2.583077 21 22 23 21 H 0.000000 22 H 2.573015 0.000000 23 H 3.165791 1.758063 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012603 0.790578 1.258505 2 6 0 -0.675696 1.365621 -0.000000 3 6 0 -0.012603 0.790578 -1.258505 4 6 0 -0.012603 -0.751450 -1.262041 5 6 0 0.652628 -1.244162 0.000000 6 6 0 -0.012603 -0.751450 1.262041 7 1 0 0.507170 -1.120398 2.149928 8 1 0 -1.041667 -1.119186 1.304291 9 1 0 1.721487 -1.026964 0.000000 10 8 0 0.548257 -2.774389 0.000000 11 1 0 0.951473 -3.176205 -0.789726 12 1 0 0.951473 -3.176205 0.789726 13 1 0 -1.041667 -1.119186 -1.304291 14 1 0 0.507170 -1.120398 -2.149928 15 1 0 1.019857 1.150585 -1.324759 16 1 0 -0.528948 1.134769 -2.156468 17 1 0 -1.726347 1.048377 -0.000000 18 6 0 -0.643472 2.895980 -0.000000 19 1 0 -1.141270 3.298346 -0.885135 20 1 0 -1.141270 3.298346 0.885135 21 1 0 0.387296 3.263707 -0.000000 22 1 0 1.019857 1.150585 1.324759 23 1 0 -0.528948 1.134769 2.156468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1500799 1.2795317 1.0470749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.1499347256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.19D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 0.002105 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7022700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1143 656. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1326 341. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -350.930727910 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0047 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002225579 0.001647937 -0.000521637 2 6 -0.001181121 -0.000787864 0.000812507 3 6 0.001282946 0.001647937 -0.001891918 4 6 0.000458821 0.000918428 0.002912731 5 6 -0.004801587 -0.008725654 0.003303068 6 6 -0.002556102 0.000918428 -0.001469987 7 1 0.000924616 -0.000199820 0.000040455 8 1 0.000738925 0.000195955 0.000547250 9 1 0.001422995 0.002164568 -0.000978895 10 8 -0.000826929 0.003482516 0.000568854 11 1 0.002929089 0.000150197 0.000878600 12 1 0.000226836 0.000150197 -0.003049598 13 1 -0.000246854 0.000195955 -0.000885752 14 1 0.000292833 -0.000199820 -0.000877952 15 1 -0.000209987 -0.000446740 0.000511778 16 1 -0.000151422 -0.000412529 0.000215370 17 1 0.000165918 0.000134529 -0.000114137 18 6 0.000969768 -0.000138467 -0.000667115 19 1 -0.000463334 0.000028733 0.000147404 20 1 -0.000303332 0.000028733 0.000379994 21 1 -0.000089358 0.000106050 0.000061471 22 1 -0.000553027 -0.000446740 0.000013109 23 1 -0.000255275 -0.000412529 0.000064402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725654 RMS 0.001678078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004714245 RMS 0.000655007 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-03 DEPred=-1.50D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 8.4853D-01 5.0115D-01 Trust test= 1.03D+00 RLast= 1.67D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00377 0.00525 0.00602 0.00910 Eigenvalues --- 0.01966 0.02097 0.03276 0.03614 0.03806 Eigenvalues --- 0.04068 0.04368 0.04585 0.04630 0.04838 Eigenvalues --- 0.04856 0.05508 0.05557 0.05613 0.05664 Eigenvalues --- 0.05990 0.06071 0.07083 0.07453 0.07787 Eigenvalues --- 0.08130 0.08208 0.08503 0.09038 0.11980 Eigenvalues --- 0.13459 0.15322 0.15629 0.15986 0.16000 Eigenvalues --- 0.16000 0.16015 0.16143 0.17993 0.19589 Eigenvalues --- 0.24537 0.24969 0.28100 0.28606 0.28873 Eigenvalues --- 0.29547 0.31524 0.31570 0.31726 0.31805 Eigenvalues --- 0.32156 0.32380 0.33811 0.33854 0.34291 Eigenvalues --- 0.34560 0.34563 0.35289 0.35312 0.35773 Eigenvalues --- 0.35785 0.38160 0.48905 RFO step: Lambda=-3.75625801D-04 EMin= 3.72991239D-03 Quartic linear search produced a step of 0.26170. Iteration 1 RMS(Cart)= 0.00819769 RMS(Int)= 0.00013907 Iteration 2 RMS(Cart)= 0.00010315 RMS(Int)= 0.00009311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009311 ClnCor: largest displacement from symmetrization is 3.84D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89948 0.00056 0.00094 0.00203 0.00293 2.90241 R2 2.91402 -0.00093 -0.00452 -0.00211 -0.00663 2.90739 R3 2.07006 0.00017 0.00059 0.00043 0.00102 2.07108 R4 2.06267 0.00019 0.00107 0.00018 0.00125 2.06392 R5 2.89948 0.00056 0.00094 0.00203 0.00293 2.90241 R6 2.07398 0.00001 0.00004 -0.00001 0.00003 2.07401 R7 2.89260 -0.00011 -0.00163 0.00056 -0.00107 2.89153 R8 2.91402 -0.00093 -0.00452 -0.00211 -0.00663 2.90739 R9 2.07006 0.00017 0.00059 0.00043 0.00102 2.07108 R10 2.06267 0.00019 0.00107 0.00018 0.00125 2.06392 R11 2.85220 0.00013 0.00180 -0.00061 0.00124 2.85344 R12 2.06663 -0.00001 -0.00005 0.00001 -0.00003 2.06660 R13 2.06545 -0.00001 -0.00190 0.00071 -0.00119 2.06427 R14 2.85220 0.00013 0.00180 -0.00061 0.00124 2.85344 R15 2.06113 -0.00065 -0.00090 -0.00196 -0.00286 2.05827 R16 2.89843 0.00471 0.00990 0.01225 0.02215 2.92058 R17 2.06545 -0.00001 -0.00190 0.00071 -0.00119 2.06427 R18 2.06663 -0.00001 -0.00005 0.00001 -0.00003 2.06660 R19 1.83965 0.00306 -0.00716 0.01228 0.00511 1.84476 R20 1.83965 0.00306 -0.00716 0.01228 0.00511 1.84476 R21 2.06419 0.00016 -0.00121 0.00081 -0.00039 2.06380 R22 2.06419 0.00016 -0.00121 0.00081 -0.00039 2.06380 R23 2.06811 -0.00015 0.00023 -0.00069 -0.00046 2.06765 A1 1.95699 0.00012 0.00117 0.00119 0.00233 1.95932 A2 1.91109 -0.00020 -0.00152 -0.00021 -0.00173 1.90936 A3 1.93067 -0.00019 -0.00244 -0.00209 -0.00458 1.92609 A4 1.90552 0.00034 0.00246 0.00430 0.00675 1.91226 A5 1.88961 0.00013 0.00351 -0.00003 0.00352 1.89314 A6 1.86760 -0.00021 -0.00323 -0.00329 -0.00658 1.86102 A7 1.92361 -0.00010 -0.00055 0.00018 -0.00035 1.92325 A8 1.88114 -0.00004 0.00011 -0.00191 -0.00182 1.87931 A9 1.94507 0.00006 -0.00008 0.00106 0.00099 1.94606 A10 1.88114 -0.00004 0.00011 -0.00191 -0.00182 1.87931 A11 1.94507 0.00006 -0.00008 0.00106 0.00099 1.94606 A12 1.88509 0.00005 0.00053 0.00133 0.00187 1.88697 A13 1.95699 0.00012 0.00117 0.00119 0.00233 1.95932 A14 1.91109 -0.00020 -0.00152 -0.00021 -0.00173 1.90936 A15 1.93067 -0.00019 -0.00244 -0.00209 -0.00458 1.92609 A16 1.90552 0.00034 0.00246 0.00430 0.00675 1.91226 A17 1.88961 0.00013 0.00351 -0.00003 0.00352 1.89314 A18 1.86760 -0.00021 -0.00323 -0.00329 -0.00658 1.86102 A19 1.90131 -0.00061 -0.00244 -0.00473 -0.00710 1.89421 A20 1.91383 0.00045 0.00228 0.00300 0.00511 1.91894 A21 1.91710 0.00060 0.00499 0.00476 0.00965 1.92675 A22 1.91481 -0.00035 -0.00483 -0.00435 -0.00916 1.90565 A23 1.93849 -0.00029 -0.00327 -0.00373 -0.00700 1.93148 A24 1.87821 0.00022 0.00354 0.00524 0.00860 1.88681 A25 1.98051 0.00067 0.00290 0.00540 0.00810 1.98861 A26 1.94649 0.00040 0.00424 0.01109 0.01481 1.96129 A27 1.87098 -0.00055 -0.00337 -0.00832 -0.01165 1.85934 A28 1.94649 0.00040 0.00424 0.01109 0.01481 1.96129 A29 1.87098 -0.00055 -0.00337 -0.00832 -0.01165 1.85934 A30 1.83937 -0.00056 -0.00586 -0.01443 -0.02006 1.81931 A31 1.90131 -0.00061 -0.00244 -0.00473 -0.00710 1.89421 A32 1.91710 0.00060 0.00499 0.00476 0.00965 1.92675 A33 1.91383 0.00045 0.00228 0.00300 0.00511 1.91894 A34 1.93849 -0.00029 -0.00327 -0.00373 -0.00700 1.93148 A35 1.91481 -0.00035 -0.00483 -0.00435 -0.00916 1.90565 A36 1.87821 0.00022 0.00354 0.00524 0.00860 1.88681 A37 1.96450 0.00009 0.00784 -0.00434 0.00335 1.96785 A38 1.96450 0.00009 0.00784 -0.00434 0.00335 1.96785 A39 1.89248 -0.00016 -0.00174 -0.00120 -0.00320 1.88927 A40 1.93765 0.00021 0.00016 0.00101 0.00117 1.93883 A41 1.93765 0.00021 0.00016 0.00101 0.00117 1.93883 A42 1.93453 0.00006 -0.00018 0.00173 0.00155 1.93608 A43 1.88941 -0.00046 -0.00256 -0.00425 -0.00681 1.88260 A44 1.88121 -0.00003 0.00121 0.00015 0.00136 1.88258 A45 1.88121 -0.00003 0.00121 0.00015 0.00136 1.88258 D1 -0.95367 -0.00003 -0.00076 0.00105 0.00031 -0.95336 D2 1.09494 -0.00016 -0.00087 -0.00226 -0.00313 1.09182 D3 -3.12274 -0.00008 -0.00020 -0.00121 -0.00141 -3.12414 D4 1.16416 0.00034 0.00208 0.00713 0.00922 1.17338 D5 -3.07041 0.00021 0.00198 0.00382 0.00578 -3.06463 D6 -1.00490 0.00029 0.00265 0.00487 0.00750 -0.99740 D7 -3.06491 -0.00015 -0.00435 0.00173 -0.00256 -3.06747 D8 -1.01629 -0.00028 -0.00445 -0.00158 -0.00600 -1.02230 D9 1.04921 -0.00020 -0.00378 -0.00053 -0.00428 1.04493 D10 0.97009 -0.00003 -0.00059 -0.00120 -0.00171 0.96838 D11 3.09692 -0.00041 -0.00302 -0.00583 -0.00887 3.08805 D12 -1.12565 0.00049 0.00543 0.00520 0.01072 -1.11493 D13 -1.15095 -0.00009 -0.00112 -0.00468 -0.00576 -1.15670 D14 0.97588 -0.00047 -0.00355 -0.00931 -0.01292 0.96296 D15 3.03650 0.00043 0.00490 0.00172 0.00667 3.04317 D16 3.10485 -0.00010 -0.00050 -0.00308 -0.00353 3.10132 D17 -1.05151 -0.00047 -0.00293 -0.00770 -0.01069 -1.06220 D18 1.00911 0.00043 0.00551 0.00332 0.00889 1.01800 D19 0.95367 0.00003 0.00076 -0.00105 -0.00031 0.95336 D20 -1.16416 -0.00034 -0.00208 -0.00713 -0.00922 -1.17338 D21 3.06491 0.00015 0.00435 -0.00173 0.00256 3.06747 D22 -1.09494 0.00016 0.00087 0.00226 0.00313 -1.09182 D23 3.07041 -0.00021 -0.00198 -0.00382 -0.00578 3.06463 D24 1.01629 0.00028 0.00445 0.00158 0.00600 1.02230 D25 3.12274 0.00008 0.00020 0.00121 0.00141 3.12414 D26 1.00490 -0.00029 -0.00265 -0.00487 -0.00750 0.99740 D27 -1.04921 0.00020 0.00378 0.00053 0.00428 -1.04493 D28 -3.11447 0.00013 0.00110 0.00290 0.00401 -3.11046 D29 -1.01179 -0.00016 -0.00193 -0.00111 -0.00303 -1.01482 D30 1.07846 -0.00002 -0.00042 0.00089 0.00049 1.07895 D31 1.01179 0.00016 0.00193 0.00111 0.00303 1.01482 D32 3.11447 -0.00013 -0.00110 -0.00290 -0.00401 3.11046 D33 -1.07846 0.00002 0.00042 -0.00089 -0.00049 -1.07895 D34 -1.05134 0.00015 0.00151 0.00200 0.00352 -1.04782 D35 1.05134 -0.00015 -0.00151 -0.00200 -0.00352 1.04782 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.97009 0.00003 0.00059 0.00120 0.00171 -0.96838 D38 1.12565 -0.00049 -0.00543 -0.00520 -0.01072 1.11493 D39 -3.09692 0.00041 0.00302 0.00583 0.00887 -3.08805 D40 1.15095 0.00009 0.00112 0.00468 0.00576 1.15670 D41 -3.03650 -0.00043 -0.00490 -0.00172 -0.00667 -3.04317 D42 -0.97588 0.00047 0.00355 0.00931 0.01292 -0.96296 D43 -3.10485 0.00010 0.00050 0.00308 0.00353 -3.10132 D44 -1.00911 -0.00043 -0.00551 -0.00332 -0.00889 -1.01800 D45 1.05151 0.00047 0.00293 0.00770 0.01069 1.06220 D46 1.01516 0.00057 0.00024 0.00437 0.00471 1.01987 D47 -1.20077 -0.00086 -0.01113 -0.02452 -0.03573 -1.23650 D48 3.07740 -0.00008 -0.00444 -0.00825 -0.01264 3.06476 D49 -1.07997 0.00060 0.00194 0.00622 0.00822 -1.07176 D50 2.98728 -0.00083 -0.00942 -0.02266 -0.03222 2.95506 D51 0.98227 -0.00005 -0.00273 -0.00640 -0.00913 0.97313 D52 3.12896 0.00073 0.00276 0.00482 0.00767 3.13663 D53 0.91303 -0.00070 -0.00861 -0.02406 -0.03277 0.88026 D54 -1.09198 0.00008 -0.00192 -0.00780 -0.00968 -1.10166 D55 -1.01516 -0.00057 -0.00024 -0.00437 -0.00471 -1.01987 D56 -3.12896 -0.00073 -0.00276 -0.00482 -0.00767 -3.13663 D57 1.07997 -0.00060 -0.00194 -0.00622 -0.00822 1.07176 D58 1.20077 0.00086 0.01113 0.02452 0.03573 1.23650 D59 -0.91303 0.00070 0.00861 0.02406 0.03277 -0.88026 D60 -2.98728 0.00083 0.00942 0.02266 0.03222 -2.95506 D61 -3.07740 0.00008 0.00444 0.00825 0.01264 -3.06476 D62 1.09198 -0.00008 0.00192 0.00780 0.00968 1.10166 D63 -0.98227 0.00005 0.00273 0.00640 0.00913 -0.97313 D64 1.00296 -0.00005 -0.00430 0.00557 0.00116 1.00412 D65 -3.13511 -0.00013 0.00469 -0.00266 0.00205 -3.13306 D66 3.13511 0.00013 -0.00469 0.00266 -0.00205 3.13306 D67 -1.00296 0.00005 0.00430 -0.00557 -0.00116 -1.00412 D68 -1.07256 0.00004 -0.00450 0.00411 -0.00045 -1.07300 D69 1.07256 -0.00004 0.00450 -0.00411 0.00045 1.07300 Item Value Threshold Converged? Maximum Force 0.004714 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.033511 0.001800 NO RMS Displacement 0.008229 0.001200 NO Predicted change in Energy=-2.659947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012628 0.005501 -0.008807 2 6 0 0.002489 0.004326 1.527048 3 6 0 1.440430 0.005501 2.066752 4 6 0 2.274470 1.167816 1.500666 5 6 0 2.232705 1.098638 -0.007144 6 6 0 0.839514 1.167816 -0.585292 7 1 0 0.871184 1.108403 -1.675578 8 1 0 0.383202 2.122794 -0.310069 9 1 0 2.803151 0.257844 -0.399560 10 8 0 2.986344 2.344362 -0.525581 11 1 0 3.904198 2.394217 -0.196891 12 1 0 3.007580 2.394217 -1.500282 13 1 0 1.854279 2.122794 1.828400 14 1 0 3.303998 1.108403 1.860942 15 1 0 1.922869 -0.946968 1.819356 16 1 0 1.437217 0.080498 3.156349 17 1 0 -0.478388 0.933773 1.857849 18 6 0 -0.803737 -1.171984 2.081660 19 1 0 -0.832792 -1.148559 3.173136 20 1 0 -1.833441 -1.148559 1.718517 21 1 0 -0.362391 -2.126031 1.778053 22 1 0 0.416173 -0.946968 -0.370891 23 1 0 -1.006081 0.080498 -0.395412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535889 0.000000 3 C 2.519239 1.535889 0.000000 4 C 2.957264 2.552705 1.538522 0.000000 5 C 2.474609 2.919782 2.474609 1.509974 0.000000 6 C 1.538522 2.552705 2.957264 2.531861 1.509974 7 H 2.175232 3.497203 3.942774 3.472934 2.153487 8 H 2.170486 2.829813 3.354092 2.787049 2.135725 9 H 2.829025 3.408783 2.829025 2.172191 1.089190 10 O 3.818417 4.311896 3.818417 2.448817 1.545502 11 H 4.570083 4.889466 4.110985 2.653634 2.123303 12 H 4.110985 4.889466 4.570083 3.323733 2.123303 13 H 3.354092 2.829813 2.170486 1.093595 2.135725 14 H 3.942774 3.497203 2.175232 1.092363 2.153487 15 H 2.810409 2.162930 1.095971 2.167372 2.759820 16 H 3.471785 2.172296 1.092180 2.150474 3.417177 17 H 2.141773 1.097517 2.141773 2.785782 3.294754 18 C 2.534360 1.530131 2.534360 3.909933 4.328835 19 H 3.488747 2.176337 2.779115 4.221116 4.955941 20 H 2.779115 2.176337 3.488747 4.721015 4.955941 21 H 2.806589 2.175906 2.806589 4.228405 4.507765 22 H 1.095971 2.162930 2.810409 3.380578 2.759820 23 H 1.092180 2.172296 3.471785 3.942003 3.417177 6 7 8 9 10 6 C 0.000000 7 H 1.092363 0.000000 8 H 1.093595 1.769669 0.000000 9 H 2.172191 2.466611 3.056501 0.000000 10 O 2.448817 2.706287 2.621429 2.098332 0.000000 11 H 3.323733 3.610957 3.533256 2.411943 0.976206 12 H 2.653634 2.499646 2.894415 2.411943 0.976206 13 H 2.787049 3.778006 2.595596 3.056501 2.621429 14 H 3.472934 4.292500 3.778006 2.466611 2.706287 15 H 3.380578 4.188694 4.040850 2.673959 4.178823 16 H 3.942003 4.972374 4.159083 3.813360 4.591458 17 H 2.785782 3.786416 2.618391 4.039960 4.435636 18 C 3.909933 4.703442 4.240843 4.605487 5.790260 19 H 4.721015 5.613149 4.930832 5.287930 6.361353 20 H 4.221116 4.891703 4.441893 5.287930 6.361353 21 H 4.228405 4.889871 4.792564 4.521672 6.041951 22 H 2.167372 2.476651 3.070541 2.673959 4.178823 23 H 2.150474 2.493900 2.471510 3.813360 4.591458 11 12 13 14 15 11 H 0.000000 12 H 1.582009 0.000000 13 H 2.894415 3.533256 0.000000 14 H 2.499646 3.610957 1.769669 0.000000 15 H 4.376578 4.833230 3.070541 2.476651 0.000000 16 H 4.762721 5.431717 2.471510 2.493900 1.754735 17 H 5.055879 5.055879 2.618391 3.786416 3.050362 18 C 6.330422 6.330422 4.240843 4.703442 2.748421 19 H 6.807894 7.010033 4.441893 4.891703 3.076854 20 H 7.010033 6.807894 4.930832 5.613149 3.763067 21 H 6.522026 6.522026 4.792564 4.889871 2.571830 22 H 4.833230 4.376578 4.040850 4.188694 2.658442 23 H 5.431717 4.762721 4.159083 4.972374 3.813087 16 17 18 19 20 16 H 0.000000 17 H 2.466521 0.000000 18 C 2.783081 2.142466 0.000000 19 H 2.581435 2.488311 1.092113 0.000000 20 H 3.778246 2.488311 1.092113 1.765563 0.000000 21 H 3.163393 3.063042 1.094153 1.767197 1.767197 22 H 3.813087 3.050362 2.748421 3.763067 3.076854 23 H 4.310999 2.466521 2.783081 3.778246 2.581435 21 22 23 21 H 0.000000 22 H 2.571830 0.000000 23 H 3.163393 1.754735 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009140 0.788872 1.259619 2 6 0 -0.672297 1.365533 0.000000 3 6 0 -0.009140 0.788872 -1.259619 4 6 0 -0.009140 -0.749637 -1.265930 5 6 0 0.655796 -1.234717 -0.000000 6 6 0 -0.009140 -0.749637 1.265930 7 1 0 0.516332 -1.126696 2.146250 8 1 0 -1.036679 -1.122597 1.297798 9 1 0 1.729744 -1.053144 -0.000000 10 8 0 0.530703 -2.775148 -0.000000 11 1 0 0.928601 -3.186205 -0.791005 12 1 0 0.928601 -3.186205 0.791005 13 1 0 -1.036679 -1.122597 -1.297798 14 1 0 0.516332 -1.126696 -2.146250 15 1 0 1.021104 1.156168 -1.329221 16 1 0 -0.526814 1.138541 -2.155499 17 1 0 -1.722196 1.045757 0.000000 18 6 0 -0.640903 2.895342 0.000000 19 1 0 -1.141678 3.298619 -0.882782 20 1 0 -1.141678 3.298619 0.882782 21 1 0 0.388865 3.265138 0.000000 22 1 0 1.021104 1.156168 1.329221 23 1 0 -0.526814 1.138541 2.155499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1398749 1.2812581 1.0478028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 419.0521256139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.16D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001210 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1126 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 745 361. Error on total polarization charges = 0.01100 SCF Done: E(RB3LYP) = -350.931021500 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000593530 -0.000365381 -0.000122398 2 6 -0.000116365 0.000130959 0.000080049 3 6 -0.000097921 -0.000365381 0.000598055 4 6 -0.000126147 0.000307597 -0.000732063 5 6 -0.001597779 -0.003016318 0.001099131 6 6 0.000638558 0.000307597 0.000379569 7 1 -0.000091429 -0.000203757 -0.000200935 8 1 0.000028531 -0.000117238 -0.000041745 9 1 0.000009690 0.000251451 -0.000006666 10 8 0.001220969 0.003721939 -0.000839919 11 1 0.000272068 -0.000309639 0.000115644 12 1 -0.000010715 -0.000309639 -0.000295432 13 1 0.000049187 -0.000117238 -0.000011718 14 1 0.000154959 -0.000203757 0.000157232 15 1 0.000027906 0.000154986 -0.000014120 16 1 -0.000030484 -0.000073738 -0.000031132 17 1 -0.000000164 0.000011509 0.000000113 18 6 0.000531727 0.000047798 -0.000365781 19 1 0.000051136 0.000011986 0.000353990 20 1 -0.000312302 0.000011986 -0.000174331 21 1 -0.000049233 0.000043029 0.000033868 22 1 0.000023165 0.000154986 -0.000021012 23 1 0.000018173 -0.000073738 0.000039601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721939 RMS 0.000687654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558190 RMS 0.000327521 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.94D-04 DEPred=-2.66D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3656D-01 Trust test= 1.10D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00373 0.00377 0.00525 0.00600 0.00869 Eigenvalues --- 0.01912 0.02106 0.03273 0.03585 0.03860 Eigenvalues --- 0.04075 0.04392 0.04579 0.04685 0.04831 Eigenvalues --- 0.04863 0.05505 0.05531 0.05631 0.05656 Eigenvalues --- 0.06085 0.06109 0.07122 0.07475 0.07716 Eigenvalues --- 0.08127 0.08243 0.08494 0.09038 0.11989 Eigenvalues --- 0.13469 0.15253 0.15633 0.15965 0.16000 Eigenvalues --- 0.16000 0.16003 0.16187 0.17977 0.19629 Eigenvalues --- 0.23135 0.24972 0.27999 0.28277 0.28603 Eigenvalues --- 0.29529 0.31524 0.31636 0.31724 0.31880 Eigenvalues --- 0.32156 0.32668 0.33846 0.33858 0.34293 Eigenvalues --- 0.34560 0.34576 0.35289 0.35393 0.35785 Eigenvalues --- 0.35834 0.38160 0.43034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.82635199D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30389 -0.30389 Iteration 1 RMS(Cart)= 0.00486976 RMS(Int)= 0.00002741 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00002179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002179 ClnCor: largest displacement from symmetrization is 5.60D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90241 0.00011 0.00089 -0.00023 0.00065 2.90306 R2 2.90739 0.00033 -0.00202 0.00177 -0.00025 2.90714 R3 2.07108 -0.00012 0.00031 -0.00040 -0.00009 2.07099 R4 2.06392 -0.00004 0.00038 -0.00010 0.00028 2.06420 R5 2.90241 0.00011 0.00089 -0.00023 0.00065 2.90306 R6 2.07401 0.00001 0.00001 0.00003 0.00004 2.07405 R7 2.89153 -0.00027 -0.00033 -0.00103 -0.00136 2.89017 R8 2.90739 0.00033 -0.00202 0.00177 -0.00025 2.90714 R9 2.07108 -0.00012 0.00031 -0.00040 -0.00009 2.07099 R10 2.06392 -0.00004 0.00038 -0.00010 0.00028 2.06420 R11 2.85344 -0.00021 0.00038 -0.00037 0.00002 2.85345 R12 2.06660 -0.00013 -0.00001 -0.00041 -0.00042 2.06618 R13 2.06427 0.00021 -0.00036 0.00052 0.00016 2.06443 R14 2.85344 -0.00021 0.00038 -0.00037 0.00002 2.85345 R15 2.05827 -0.00018 -0.00087 -0.00032 -0.00119 2.05708 R16 2.92058 0.00356 0.00673 0.01032 0.01705 2.93763 R17 2.06427 0.00021 -0.00036 0.00052 0.00016 2.06443 R18 2.06660 -0.00013 -0.00001 -0.00041 -0.00042 2.06618 R19 1.84476 0.00028 0.00155 -0.00173 -0.00018 1.84458 R20 1.84476 0.00028 0.00155 -0.00173 -0.00018 1.84458 R21 2.06380 0.00036 -0.00012 0.00094 0.00082 2.06462 R22 2.06380 0.00036 -0.00012 0.00094 0.00082 2.06462 R23 2.06765 -0.00007 -0.00014 -0.00014 -0.00028 2.06737 A1 1.95932 -0.00020 0.00071 -0.00101 -0.00031 1.95900 A2 1.90936 0.00011 -0.00052 0.00038 -0.00014 1.90922 A3 1.92609 0.00003 -0.00139 0.00069 -0.00071 1.92538 A4 1.91226 -0.00003 0.00205 -0.00183 0.00022 1.91248 A5 1.89314 0.00013 0.00107 0.00106 0.00214 1.89528 A6 1.86102 -0.00003 -0.00200 0.00077 -0.00123 1.85979 A7 1.92325 0.00011 -0.00011 0.00016 0.00006 1.92331 A8 1.87931 -0.00001 -0.00055 0.00081 0.00025 1.87956 A9 1.94606 -0.00007 0.00030 -0.00091 -0.00061 1.94545 A10 1.87931 -0.00001 -0.00055 0.00081 0.00025 1.87956 A11 1.94606 -0.00007 0.00030 -0.00091 -0.00061 1.94545 A12 1.88697 0.00005 0.00057 0.00017 0.00074 1.88771 A13 1.95932 -0.00020 0.00071 -0.00101 -0.00031 1.95900 A14 1.90936 0.00011 -0.00052 0.00038 -0.00014 1.90922 A15 1.92609 0.00003 -0.00139 0.00069 -0.00071 1.92538 A16 1.91226 -0.00003 0.00205 -0.00183 0.00022 1.91248 A17 1.89314 0.00013 0.00107 0.00106 0.00214 1.89528 A18 1.86102 -0.00003 -0.00200 0.00077 -0.00123 1.85979 A19 1.89421 0.00022 -0.00216 0.00316 0.00102 1.89524 A20 1.91894 -0.00010 0.00155 -0.00141 0.00011 1.91905 A21 1.92675 -0.00015 0.00293 -0.00282 0.00009 1.92684 A22 1.90565 -0.00006 -0.00278 0.00081 -0.00197 1.90368 A23 1.93148 0.00001 -0.00213 0.00102 -0.00111 1.93037 A24 1.88681 0.00007 0.00261 -0.00077 0.00182 1.88863 A25 1.98861 -0.00008 0.00246 -0.00012 0.00229 1.99089 A26 1.96129 0.00003 0.00450 -0.00169 0.00267 1.96396 A27 1.85934 0.00003 -0.00354 0.00083 -0.00270 1.85664 A28 1.96129 0.00003 0.00450 -0.00169 0.00267 1.96396 A29 1.85934 0.00003 -0.00354 0.00083 -0.00270 1.85664 A30 1.81931 -0.00001 -0.00610 0.00243 -0.00361 1.81570 A31 1.89421 0.00022 -0.00216 0.00316 0.00102 1.89524 A32 1.92675 -0.00015 0.00293 -0.00282 0.00009 1.92684 A33 1.91894 -0.00010 0.00155 -0.00141 0.00011 1.91905 A34 1.93148 0.00001 -0.00213 0.00102 -0.00111 1.93037 A35 1.90565 -0.00006 -0.00278 0.00081 -0.00197 1.90368 A36 1.88681 0.00007 0.00261 -0.00077 0.00182 1.88863 A37 1.96785 -0.00040 0.00102 -0.00440 -0.00340 1.96445 A38 1.96785 -0.00040 0.00102 -0.00440 -0.00340 1.96445 A39 1.88927 0.00024 -0.00097 -0.00226 -0.00326 1.88601 A40 1.93883 -0.00005 0.00036 -0.00044 -0.00009 1.93874 A41 1.93883 -0.00005 0.00036 -0.00044 -0.00009 1.93874 A42 1.93608 0.00006 0.00047 0.00008 0.00055 1.93663 A43 1.88260 0.00007 -0.00207 0.00124 -0.00083 1.88177 A44 1.88258 -0.00001 0.00041 -0.00020 0.00021 1.88279 A45 1.88258 -0.00001 0.00041 -0.00020 0.00021 1.88279 D1 -0.95336 0.00001 0.00009 -0.00166 -0.00156 -0.95492 D2 1.09182 0.00006 -0.00095 -0.00013 -0.00108 1.09073 D3 -3.12414 0.00007 -0.00043 0.00005 -0.00037 -3.12452 D4 1.17338 -0.00008 0.00280 -0.00439 -0.00159 1.17179 D5 -3.06463 -0.00004 0.00176 -0.00287 -0.00111 -3.06574 D6 -0.99740 -0.00002 0.00228 -0.00268 -0.00040 -0.99780 D7 -3.06747 -0.00004 -0.00078 -0.00281 -0.00358 -3.07106 D8 -1.02230 0.00000 -0.00182 -0.00129 -0.00311 -1.02540 D9 1.04493 0.00002 -0.00130 -0.00110 -0.00240 1.04253 D10 0.96838 -0.00003 -0.00052 -0.00133 -0.00183 0.96656 D11 3.08805 0.00004 -0.00269 0.00020 -0.00249 3.08556 D12 -1.11493 -0.00004 0.00326 -0.00339 -0.00011 -1.11505 D13 -1.15670 -0.00002 -0.00175 0.00014 -0.00160 -1.15830 D14 0.96296 0.00005 -0.00393 0.00168 -0.00226 0.96071 D15 3.04317 -0.00002 0.00203 -0.00192 0.00012 3.04328 D16 3.10132 -0.00003 -0.00107 -0.00038 -0.00144 3.09988 D17 -1.06220 0.00003 -0.00325 0.00116 -0.00210 -1.06430 D18 1.01800 -0.00004 0.00270 -0.00244 0.00028 1.01828 D19 0.95336 -0.00001 -0.00009 0.00166 0.00156 0.95492 D20 -1.17338 0.00008 -0.00280 0.00439 0.00159 -1.17179 D21 3.06747 0.00004 0.00078 0.00281 0.00358 3.07106 D22 -1.09182 -0.00006 0.00095 0.00013 0.00108 -1.09073 D23 3.06463 0.00004 -0.00176 0.00287 0.00111 3.06574 D24 1.02230 -0.00000 0.00182 0.00129 0.00311 1.02540 D25 3.12414 -0.00007 0.00043 -0.00005 0.00037 3.12452 D26 0.99740 0.00002 -0.00228 0.00268 0.00040 0.99780 D27 -1.04493 -0.00002 0.00130 0.00110 0.00240 -1.04253 D28 -3.11046 0.00001 0.00122 -0.00106 0.00017 -3.11029 D29 -1.01482 0.00003 -0.00092 -0.00007 -0.00099 -1.01581 D30 1.07895 0.00002 0.00015 -0.00056 -0.00041 1.07854 D31 1.01482 -0.00003 0.00092 0.00007 0.00099 1.01581 D32 3.11046 -0.00001 -0.00122 0.00106 -0.00017 3.11029 D33 -1.07895 -0.00002 -0.00015 0.00056 0.00041 -1.07854 D34 -1.04782 -0.00001 0.00107 -0.00049 0.00058 -1.04724 D35 1.04782 0.00001 -0.00107 0.00049 -0.00058 1.04724 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.96838 0.00003 0.00052 0.00133 0.00183 -0.96656 D38 1.11493 0.00004 -0.00326 0.00339 0.00011 1.11505 D39 -3.08805 -0.00004 0.00269 -0.00020 0.00249 -3.08556 D40 1.15670 0.00002 0.00175 -0.00014 0.00160 1.15830 D41 -3.04317 0.00002 -0.00203 0.00192 -0.00012 -3.04328 D42 -0.96296 -0.00005 0.00393 -0.00168 0.00226 -0.96071 D43 -3.10132 0.00003 0.00107 0.00038 0.00144 -3.09988 D44 -1.01800 0.00004 -0.00270 0.00244 -0.00028 -1.01828 D45 1.06220 -0.00003 0.00325 -0.00116 0.00210 1.06430 D46 1.01987 -0.00006 0.00143 -0.00601 -0.00455 1.01532 D47 -1.23650 -0.00005 -0.01086 -0.00198 -0.01286 -1.24936 D48 3.06476 -0.00006 -0.00384 -0.00451 -0.00834 3.05643 D49 -1.07176 -0.00004 0.00250 -0.00665 -0.00413 -1.07589 D50 2.95506 -0.00002 -0.00979 -0.00262 -0.01245 2.94261 D51 0.97313 -0.00004 -0.00278 -0.00515 -0.00792 0.96521 D52 3.13663 -0.00010 0.00233 -0.00682 -0.00447 3.13216 D53 0.88026 -0.00008 -0.00996 -0.00280 -0.01278 0.86747 D54 -1.10166 -0.00009 -0.00294 -0.00532 -0.00826 -1.10992 D55 -1.01987 0.00006 -0.00143 0.00601 0.00455 -1.01532 D56 -3.13663 0.00010 -0.00233 0.00682 0.00447 -3.13216 D57 1.07176 0.00004 -0.00250 0.00665 0.00413 1.07589 D58 1.23650 0.00005 0.01086 0.00198 0.01286 1.24936 D59 -0.88026 0.00008 0.00996 0.00280 0.01278 -0.86747 D60 -2.95506 0.00002 0.00979 0.00262 0.01245 -2.94261 D61 -3.06476 0.00006 0.00384 0.00451 0.00834 -3.05643 D62 1.10166 0.00009 0.00294 0.00532 0.00826 1.10992 D63 -0.97313 0.00004 0.00278 0.00515 0.00792 -0.96521 D64 1.00412 0.00019 0.00035 0.00452 0.00485 1.00897 D65 -3.13306 -0.00011 0.00062 -0.00528 -0.00466 -3.13772 D66 3.13306 0.00011 -0.00062 0.00528 0.00466 3.13772 D67 -1.00412 -0.00019 -0.00035 -0.00452 -0.00485 -1.00897 D68 -1.07300 0.00015 -0.00014 0.00490 0.00476 -1.06825 D69 1.07300 -0.00015 0.00014 -0.00490 -0.00476 1.06825 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.021527 0.001800 NO RMS Displacement 0.004870 0.001200 NO Predicted change in Energy=-3.917292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012115 0.003031 -0.008828 2 6 0 0.002019 0.004706 1.527371 3 6 0 1.440265 0.003031 2.067238 4 6 0 2.276339 1.163407 1.500532 5 6 0 2.232991 1.096380 -0.007340 6 6 0 0.840308 1.163407 -0.586990 7 1 0 0.874241 1.100870 -1.677118 8 1 0 0.385130 2.119191 -0.313570 9 1 0 2.810395 0.263438 -0.404544 10 8 0 2.983822 2.355754 -0.523846 11 1 0 3.902199 2.404529 -0.196743 12 1 0 3.006727 2.404529 -1.498468 13 1 0 1.858239 2.119191 1.827851 14 1 0 3.306529 1.100870 1.858637 15 1 0 1.920549 -0.950548 1.820134 16 1 0 1.436352 0.076409 3.157089 17 1 0 -0.476778 0.935760 1.856741 18 6 0 -0.805747 -1.169110 2.083043 19 1 0 -0.835213 -1.143996 3.174905 20 1 0 -1.835959 -1.143996 1.720146 21 1 0 -0.366457 -2.124382 1.780850 22 1 0 0.414617 -0.950548 -0.369002 23 1 0 -1.007081 0.076409 -0.394869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536233 0.000000 3 C 2.519853 1.536233 0.000000 4 C 2.958267 2.552614 1.538391 0.000000 5 C 2.475419 2.919645 2.475419 1.509983 0.000000 6 C 1.538391 2.552614 2.958267 2.533758 1.509983 7 H 2.175248 3.497298 3.942820 3.473794 2.152760 8 H 2.170285 2.829644 3.355546 2.789474 2.134130 9 H 2.838093 3.418511 2.838093 2.173585 1.088559 10 O 3.825126 4.315793 3.825126 2.453636 1.554525 11 H 4.575506 4.893171 4.117514 2.657922 2.129174 12 H 4.117514 4.893171 4.575506 3.326838 2.129174 13 H 3.355546 2.829644 2.170285 1.093375 2.134130 14 H 3.942820 3.497298 2.175248 1.092447 2.152760 15 H 2.810077 2.163095 1.095923 2.167380 2.761738 16 H 3.472299 2.172195 1.092325 2.152051 3.418857 17 H 2.142276 1.097540 2.142276 2.785383 3.292938 18 C 2.533523 1.529412 2.533523 3.908863 4.328519 19 H 3.488522 2.175969 2.778560 4.220117 4.955789 20 H 2.778560 2.175969 3.488522 4.720522 4.955789 21 H 2.805736 2.175556 2.805736 4.227589 4.508666 22 H 1.095923 2.163095 2.810077 3.380824 2.761738 23 H 1.092325 2.172195 3.472299 3.943977 3.418857 6 7 8 9 10 6 C 0.000000 7 H 1.092447 0.000000 8 H 1.093375 1.770726 0.000000 9 H 2.173585 2.463621 3.055161 0.000000 10 O 2.453636 2.712029 2.617896 2.102878 0.000000 11 H 3.326838 3.613802 3.530559 2.412362 0.976111 12 H 2.657922 2.505781 2.891051 2.412362 0.976111 13 H 2.789474 3.780216 2.599180 3.055161 2.617896 14 H 3.473794 4.291571 3.780216 2.463621 2.712029 15 H 3.380824 4.187344 4.041473 2.686034 4.190039 16 H 3.943977 4.973434 4.162151 3.822068 4.597756 17 H 2.785383 3.786908 2.617947 4.046101 4.433884 18 C 3.908863 4.702550 4.239677 4.617009 5.794943 19 H 4.720522 5.612822 4.930221 5.299413 6.365063 20 H 4.220117 4.891421 4.440453 5.299413 6.365063 21 H 4.227589 4.888673 4.791596 4.535419 6.050423 22 H 2.167380 2.476032 3.070381 2.686034 4.190039 23 H 2.152051 2.496609 2.473422 3.822068 4.597756 11 12 13 14 15 11 H 0.000000 12 H 1.579987 0.000000 13 H 2.891051 3.530559 0.000000 14 H 2.505781 3.613802 1.770726 0.000000 15 H 4.387627 4.842463 3.070381 2.476032 0.000000 16 H 4.769563 5.436951 2.473422 2.496609 1.754006 17 H 5.054653 5.054653 2.617947 3.786908 3.050684 18 C 6.335067 6.335067 4.239677 4.702550 2.747650 19 H 6.811983 7.013768 4.440453 4.891421 3.076857 20 H 7.013768 6.811983 4.930221 5.612822 3.762814 21 H 6.530187 6.530187 4.791596 4.888673 2.570958 22 H 4.842463 4.387627 4.041473 4.187344 2.657094 23 H 5.436951 4.769563 4.162151 4.973434 3.812073 16 17 18 19 20 16 H 0.000000 17 H 2.467682 0.000000 18 C 2.780630 2.142408 0.000000 19 H 2.578704 2.488255 1.092548 0.000000 20 H 3.776534 2.488255 1.092548 1.765734 0.000000 21 H 3.160322 3.063071 1.094003 1.767563 1.767563 22 H 3.812073 3.050684 2.747650 3.762814 3.076857 23 H 4.311238 2.467682 2.780630 3.776534 2.578704 21 22 23 21 H 0.000000 22 H 2.570958 0.000000 23 H 3.160322 1.754006 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005967 0.790976 1.259927 2 6 0 -0.670064 1.366799 0.000000 3 6 0 -0.005967 0.790976 -1.259927 4 6 0 -0.005967 -0.747399 -1.266879 5 6 0 0.655714 -1.234478 -0.000000 6 6 0 -0.005967 -0.747399 1.266879 7 1 0 0.522207 -1.124223 2.145786 8 1 0 -1.033237 -1.120379 1.299590 9 1 0 1.731207 -1.066330 -0.000000 10 8 0 0.516283 -2.782737 -0.000000 11 1 0 0.915144 -3.194577 -0.789994 12 1 0 0.915144 -3.194577 0.789994 13 1 0 -1.033237 -1.120379 -1.299590 14 1 0 0.522207 -1.124223 -2.145786 15 1 0 1.024208 1.158506 -1.328547 16 1 0 -0.522485 1.143282 -2.155619 17 1 0 -1.719694 1.046066 0.000000 18 6 0 -0.638930 2.895894 0.000000 19 1 0 -1.140500 3.299174 -0.882867 20 1 0 -1.140500 3.299174 0.882867 21 1 0 0.390431 3.266376 0.000000 22 1 0 1.024208 1.158506 1.328547 23 1 0 -0.522485 1.143282 2.155619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1365980 1.2794966 1.0465041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.8252787862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.16D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001160 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7022700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1360 619. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1348 333. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -350.931077168 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566109 -0.000581029 0.000229864 2 6 0.000217403 0.000141179 -0.000149554 3 6 -0.000417090 -0.000581029 0.000446490 4 6 0.000111909 0.000428180 -0.001041886 5 6 -0.001109680 -0.001513926 0.000763362 6 6 0.001013019 0.000428180 0.000268035 7 1 -0.000200522 -0.000067417 -0.000141854 8 1 -0.000175429 -0.000052697 -0.000139340 9 1 0.000111311 0.000031180 -0.000076572 10 8 0.000430531 0.001958143 -0.000296167 11 1 0.000255167 -0.000268445 0.000264950 12 1 -0.000156194 -0.000268445 -0.000333035 13 1 0.000067400 -0.000052697 0.000213655 14 1 0.000060775 -0.000067417 0.000237987 15 1 0.000027407 0.000124126 -0.000100400 16 1 0.000098521 0.000161172 -0.000147471 17 1 0.000002445 -0.000022393 -0.000001682 18 6 -0.000057152 0.000001674 0.000039315 19 1 0.000085758 -0.000034876 0.000099710 20 1 -0.000062453 -0.000034876 -0.000115741 21 1 -0.000013529 -0.000013883 0.000009307 22 1 0.000103562 0.000124126 0.000010305 23 1 0.000172950 0.000161172 -0.000039276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958143 RMS 0.000436844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516987 RMS 0.000174172 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.57D-05 DEPred=-3.92D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3927D-01 Trust test= 1.42D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.00377 0.00524 0.00595 0.00739 Eigenvalues --- 0.01867 0.02107 0.03019 0.03604 0.03836 Eigenvalues --- 0.04072 0.04392 0.04579 0.04831 0.04832 Eigenvalues --- 0.04886 0.05525 0.05526 0.05630 0.05686 Eigenvalues --- 0.06085 0.06137 0.07136 0.07723 0.07956 Eigenvalues --- 0.08243 0.08415 0.08525 0.09043 0.12091 Eigenvalues --- 0.13475 0.14893 0.15632 0.15831 0.15993 Eigenvalues --- 0.16000 0.16000 0.16046 0.17977 0.18182 Eigenvalues --- 0.21281 0.24975 0.25508 0.28152 0.28601 Eigenvalues --- 0.29641 0.31421 0.31524 0.31731 0.32037 Eigenvalues --- 0.32156 0.32404 0.33854 0.33886 0.34301 Eigenvalues --- 0.34560 0.34594 0.35289 0.35306 0.35785 Eigenvalues --- 0.35812 0.38160 0.42077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.19396076D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02261 -1.05963 0.03701 Iteration 1 RMS(Cart)= 0.00481990 RMS(Int)= 0.00002199 Iteration 2 RMS(Cart)= 0.00002060 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 ClnCor: largest displacement from symmetrization is 3.38D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90306 -0.00010 0.00056 -0.00076 -0.00020 2.90286 R2 2.90714 0.00037 -0.00001 0.00142 0.00141 2.90855 R3 2.07099 -0.00008 -0.00013 -0.00013 -0.00026 2.07074 R4 2.06420 -0.00014 0.00024 -0.00061 -0.00037 2.06382 R5 2.90306 -0.00010 0.00056 -0.00076 -0.00020 2.90286 R6 2.07405 -0.00002 0.00004 -0.00010 -0.00006 2.07399 R7 2.89017 0.00009 -0.00135 0.00128 -0.00007 2.89010 R8 2.90714 0.00037 -0.00001 0.00142 0.00141 2.90855 R9 2.07099 -0.00008 -0.00013 -0.00013 -0.00026 2.07074 R10 2.06420 -0.00014 0.00024 -0.00061 -0.00037 2.06382 R11 2.85345 -0.00039 -0.00003 -0.00165 -0.00168 2.85178 R12 2.06618 -0.00001 -0.00042 0.00026 -0.00017 2.06601 R13 2.06443 0.00014 0.00021 0.00029 0.00050 2.06493 R14 2.85345 -0.00039 -0.00003 -0.00165 -0.00168 2.85178 R15 2.05708 0.00007 -0.00111 0.00087 -0.00024 2.05683 R16 2.93763 0.00152 0.01662 -0.00201 0.01460 2.95223 R17 2.06443 0.00014 0.00021 0.00029 0.00050 2.06493 R18 2.06618 -0.00001 -0.00042 0.00026 -0.00017 2.06601 R19 1.84458 0.00032 -0.00037 0.00129 0.00092 1.84550 R20 1.84458 0.00032 -0.00037 0.00129 0.00092 1.84550 R21 2.06462 0.00010 0.00085 -0.00027 0.00058 2.06520 R22 2.06462 0.00010 0.00085 -0.00027 0.00058 2.06520 R23 2.06737 -0.00001 -0.00027 0.00016 -0.00011 2.06726 A1 1.95900 -0.00004 -0.00040 -0.00008 -0.00049 1.95852 A2 1.90922 0.00003 -0.00008 0.00044 0.00037 1.90959 A3 1.92538 0.00011 -0.00055 0.00142 0.00086 1.92624 A4 1.91248 -0.00003 -0.00003 -0.00024 -0.00027 1.91221 A5 1.89528 -0.00011 0.00206 -0.00334 -0.00128 1.89400 A6 1.85979 0.00005 -0.00102 0.00188 0.00086 1.86065 A7 1.92331 -0.00005 0.00007 -0.00069 -0.00062 1.92269 A8 1.87956 0.00001 0.00032 -0.00029 0.00003 1.87959 A9 1.94545 0.00003 -0.00066 0.00088 0.00022 1.94567 A10 1.87956 0.00001 0.00032 -0.00029 0.00003 1.87959 A11 1.94545 0.00003 -0.00066 0.00088 0.00022 1.94567 A12 1.88771 -0.00002 0.00069 -0.00056 0.00013 1.88784 A13 1.95900 -0.00004 -0.00040 -0.00008 -0.00049 1.95852 A14 1.90922 0.00003 -0.00008 0.00044 0.00037 1.90959 A15 1.92538 0.00011 -0.00055 0.00142 0.00086 1.92624 A16 1.91248 -0.00003 -0.00003 -0.00024 -0.00027 1.91221 A17 1.89528 -0.00011 0.00206 -0.00334 -0.00128 1.89400 A18 1.85979 0.00005 -0.00102 0.00188 0.00086 1.86065 A19 1.89524 0.00003 0.00131 -0.00078 0.00053 1.89576 A20 1.91905 -0.00010 -0.00008 -0.00101 -0.00109 1.91796 A21 1.92684 -0.00011 -0.00026 -0.00107 -0.00133 1.92551 A22 1.90368 0.00012 -0.00168 0.00288 0.00121 1.90489 A23 1.93037 0.00010 -0.00088 0.00172 0.00083 1.93120 A24 1.88863 -0.00004 0.00154 -0.00168 -0.00014 1.88849 A25 1.99089 0.00008 0.00204 0.00070 0.00273 1.99362 A26 1.96396 -0.00001 0.00219 0.00045 0.00262 1.96659 A27 1.85664 -0.00004 -0.00233 -0.00056 -0.00288 1.85376 A28 1.96396 -0.00001 0.00219 0.00045 0.00262 1.96659 A29 1.85664 -0.00004 -0.00233 -0.00056 -0.00288 1.85376 A30 1.81570 0.00001 -0.00295 -0.00078 -0.00373 1.81197 A31 1.89524 0.00003 0.00131 -0.00078 0.00053 1.89576 A32 1.92684 -0.00011 -0.00026 -0.00107 -0.00133 1.92551 A33 1.91905 -0.00010 -0.00008 -0.00101 -0.00109 1.91796 A34 1.93037 0.00010 -0.00088 0.00172 0.00083 1.93120 A35 1.90368 0.00012 -0.00168 0.00288 0.00121 1.90489 A36 1.88863 -0.00004 0.00154 -0.00168 -0.00014 1.88849 A37 1.96445 -0.00042 -0.00360 -0.00271 -0.00636 1.95809 A38 1.96445 -0.00042 -0.00360 -0.00271 -0.00636 1.95809 A39 1.88601 0.00034 -0.00322 0.00167 -0.00164 1.88438 A40 1.93874 -0.00002 -0.00013 0.00014 0.00001 1.93875 A41 1.93874 -0.00002 -0.00013 0.00014 0.00001 1.93875 A42 1.93663 0.00003 0.00051 -0.00031 0.00020 1.93683 A43 1.88177 0.00007 -0.00059 0.00097 0.00038 1.88215 A44 1.88279 -0.00002 0.00017 -0.00047 -0.00030 1.88249 A45 1.88279 -0.00002 0.00017 -0.00047 -0.00030 1.88249 D1 -0.95492 -0.00001 -0.00160 -0.00096 -0.00256 -0.95748 D2 1.09073 -0.00002 -0.00099 -0.00186 -0.00285 1.08788 D3 -3.12452 -0.00003 -0.00033 -0.00222 -0.00255 -3.12707 D4 1.17179 -0.00006 -0.00196 -0.00101 -0.00297 1.16882 D5 -3.06574 -0.00007 -0.00135 -0.00191 -0.00326 -3.06900 D6 -0.99780 -0.00008 -0.00069 -0.00227 -0.00296 -1.00076 D7 -3.07106 0.00009 -0.00357 0.00237 -0.00120 -3.07225 D8 -1.02540 0.00008 -0.00296 0.00147 -0.00149 -1.02689 D9 1.04253 0.00007 -0.00229 0.00111 -0.00118 1.04135 D10 0.96656 -0.00001 -0.00181 0.00061 -0.00120 0.96536 D11 3.08556 0.00007 -0.00222 0.00156 -0.00066 3.08490 D12 -1.11505 -0.00011 -0.00051 -0.00183 -0.00234 -1.11739 D13 -1.15830 0.00001 -0.00142 0.00026 -0.00115 -1.15945 D14 0.96071 0.00008 -0.00183 0.00122 -0.00061 0.96009 D15 3.04328 -0.00010 -0.00013 -0.00217 -0.00230 3.04099 D16 3.09988 0.00003 -0.00134 0.00002 -0.00132 3.09857 D17 -1.06430 0.00010 -0.00175 0.00097 -0.00078 -1.06507 D18 1.01828 -0.00008 -0.00005 -0.00241 -0.00246 1.01582 D19 0.95492 0.00001 0.00160 0.00096 0.00256 0.95748 D20 -1.17179 0.00006 0.00196 0.00101 0.00297 -1.16882 D21 3.07106 -0.00009 0.00357 -0.00237 0.00120 3.07225 D22 -1.09073 0.00002 0.00099 0.00186 0.00285 -1.08788 D23 3.06574 0.00007 0.00135 0.00191 0.00326 3.06900 D24 1.02540 -0.00008 0.00296 -0.00147 0.00149 1.02689 D25 3.12452 0.00003 0.00033 0.00222 0.00255 3.12707 D26 0.99780 0.00008 0.00069 0.00227 0.00296 1.00076 D27 -1.04253 -0.00007 0.00229 -0.00111 0.00118 -1.04135 D28 -3.11029 -0.00004 0.00002 -0.00051 -0.00049 -3.11078 D29 -1.01581 0.00002 -0.00090 0.00090 0.00000 -1.01581 D30 1.07854 -0.00001 -0.00044 0.00019 -0.00024 1.07830 D31 1.01581 -0.00002 0.00090 -0.00090 -0.00000 1.01581 D32 3.11029 0.00004 -0.00002 0.00051 0.00049 3.11078 D33 -1.07854 0.00001 0.00044 -0.00019 0.00024 -1.07830 D34 -1.04724 -0.00003 0.00046 -0.00071 -0.00024 -1.04748 D35 1.04724 0.00003 -0.00046 0.00071 0.00024 1.04748 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.96656 0.00001 0.00181 -0.00061 0.00120 -0.96536 D38 1.11505 0.00011 0.00051 0.00183 0.00234 1.11739 D39 -3.08556 -0.00007 0.00222 -0.00156 0.00066 -3.08490 D40 1.15830 -0.00001 0.00142 -0.00026 0.00115 1.15945 D41 -3.04328 0.00010 0.00013 0.00217 0.00230 -3.04099 D42 -0.96071 -0.00008 0.00183 -0.00122 0.00061 -0.96009 D43 -3.09988 -0.00003 0.00134 -0.00002 0.00132 -3.09857 D44 -1.01828 0.00008 0.00005 0.00241 0.00246 -1.01582 D45 1.06430 -0.00010 0.00175 -0.00097 0.00078 1.06507 D46 1.01532 0.00000 -0.00483 0.00082 -0.00400 1.01132 D47 -1.24936 -0.00004 -0.01183 -0.00088 -0.01272 -1.26208 D48 3.05643 -0.00002 -0.00806 0.00015 -0.00791 3.04852 D49 -1.07589 0.00003 -0.00453 0.00082 -0.00371 -1.07960 D50 2.94261 -0.00001 -0.01154 -0.00088 -0.01242 2.93019 D51 0.96521 0.00000 -0.00776 0.00015 -0.00761 0.95760 D52 3.13216 -0.00005 -0.00485 0.00006 -0.00479 3.12737 D53 0.86747 -0.00009 -0.01186 -0.00164 -0.01350 0.85397 D54 -1.10992 -0.00008 -0.00809 -0.00061 -0.00869 -1.11862 D55 -1.01532 -0.00000 0.00483 -0.00082 0.00400 -1.01132 D56 -3.13216 0.00005 0.00485 -0.00006 0.00479 -3.12737 D57 1.07589 -0.00003 0.00453 -0.00082 0.00371 1.07960 D58 1.24936 0.00004 0.01183 0.00088 0.01272 1.26208 D59 -0.86747 0.00009 0.01186 0.00164 0.01350 -0.85397 D60 -2.94261 0.00001 0.01154 0.00088 0.01242 -2.93019 D61 -3.05643 0.00002 0.00806 -0.00015 0.00791 -3.04852 D62 1.10992 0.00008 0.00809 0.00061 0.00869 1.11862 D63 -0.96521 -0.00000 0.00776 -0.00015 0.00761 -0.95760 D64 1.00897 0.00007 0.00492 0.00084 0.00574 1.01470 D65 -3.13772 -0.00012 -0.00484 -0.00106 -0.00588 3.13959 D66 3.13772 0.00012 0.00484 0.00106 0.00588 -3.13959 D67 -1.00897 -0.00007 -0.00492 -0.00084 -0.00574 -1.01470 D68 -1.06825 0.00009 0.00488 0.00095 0.00581 -1.06244 D69 1.06825 -0.00009 -0.00488 -0.00095 -0.00581 1.06244 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.021793 0.001800 NO RMS Displacement 0.004820 0.001200 NO Predicted change in Energy=-2.098666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012700 -0.000227 -0.008793 2 6 0 0.002135 0.004362 1.527291 3 6 0 1.440441 -0.000227 2.066680 4 6 0 2.278280 1.159706 1.499649 5 6 0 2.233048 1.095003 -0.007380 6 6 0 0.841827 1.159706 -0.588487 7 1 0 0.876136 1.093937 -1.678677 8 1 0 0.384500 2.115259 -0.318217 9 1 0 2.817915 0.269937 -0.409717 10 8 0 2.979982 2.367286 -0.521204 11 1 0 3.899344 2.412249 -0.194871 12 1 0 3.003958 2.412249 -1.496471 13 1 0 1.862353 2.115259 1.830101 14 1 0 3.308662 1.093937 1.857426 15 1 0 1.919321 -0.954151 1.818781 16 1 0 1.437978 0.073943 3.156283 17 1 0 -0.473932 0.937437 1.854783 18 6 0 -0.808901 -1.166079 2.085213 19 1 0 -0.838100 -1.138914 3.177340 20 1 0 -1.839265 -1.138914 1.721971 21 1 0 -0.372473 -2.123216 1.784989 22 1 0 0.415442 -0.954151 -0.367372 23 1 0 -1.005747 0.073943 -0.396099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536127 0.000000 3 C 2.519133 1.536127 0.000000 4 C 2.958664 2.552728 1.539137 0.000000 5 C 2.475778 2.919193 2.475778 1.509095 0.000000 6 C 1.539137 2.552728 2.958664 2.534504 1.509095 7 H 2.175140 3.497040 3.942504 3.474492 2.152777 8 H 2.170083 2.829839 3.358277 2.793586 2.134168 9 H 2.846571 3.427995 2.846571 2.174528 1.088429 10 O 3.830463 4.318254 3.830463 2.456519 1.562252 11 H 4.578282 4.894078 4.120783 2.658592 2.132330 12 H 4.120783 4.894078 4.578282 3.327493 2.132330 13 H 3.358277 2.829839 2.170083 1.093286 2.134168 14 H 3.942504 3.497040 2.175140 1.092711 2.152777 15 H 2.808060 2.163172 1.095787 2.167737 2.762665 16 H 3.471977 2.172579 1.092127 2.151609 3.418108 17 H 2.142181 1.097507 2.142181 2.783917 3.289410 18 C 2.533594 1.529375 2.533594 3.909328 4.329537 19 H 3.488826 2.176174 2.778835 4.220204 4.956286 20 H 2.778835 2.176174 3.488826 4.720938 4.956286 21 H 2.805903 2.175621 2.805903 4.229124 4.512013 22 H 1.095787 2.163172 2.808060 3.379988 2.762665 23 H 1.092127 2.172579 3.471977 3.944309 3.418108 6 7 8 9 10 6 C 0.000000 7 H 1.092711 0.000000 8 H 1.093286 1.770778 0.000000 9 H 2.174528 2.461655 3.055338 0.000000 10 O 2.456519 2.717964 2.615578 2.106553 0.000000 11 H 3.327493 3.616547 3.529524 2.409387 0.976597 12 H 2.658592 2.509735 2.887567 2.409387 0.976597 13 H 2.793586 3.785135 2.607550 3.055338 2.615578 14 H 3.474492 4.291994 3.785135 2.461655 2.717964 15 H 3.379988 4.185106 4.042735 2.696677 4.199104 16 H 3.944309 4.973218 4.165205 3.828707 4.600121 17 H 2.783917 3.785831 2.616505 4.050898 4.429368 18 C 3.909328 4.702541 4.238851 4.630401 5.799458 19 H 4.720938 5.612943 4.929838 5.312089 6.367921 20 H 4.220204 4.891159 4.438146 5.312089 6.367921 21 H 4.229124 4.889384 4.791780 4.552197 6.059876 22 H 2.167737 2.475161 3.069959 2.696677 4.199104 23 H 2.151609 2.495371 2.470996 3.828707 4.600121 11 12 13 14 15 11 H 0.000000 12 H 1.579834 0.000000 13 H 2.887567 3.529524 0.000000 14 H 2.509735 3.616547 1.770778 0.000000 15 H 4.394078 4.847677 3.069959 2.475161 0.000000 16 H 4.770349 5.437654 2.470996 2.495371 1.754303 17 H 5.049920 5.049920 2.616505 3.785831 3.050748 18 C 6.338043 6.338043 4.238851 4.702541 2.749382 19 H 6.813658 7.015459 4.438146 4.891159 3.079480 20 H 7.015459 6.813658 4.929838 5.612943 3.764370 21 H 6.537485 6.537485 4.791780 4.889384 2.572971 22 H 4.847677 4.394078 4.042735 4.185106 2.653473 23 H 5.437654 4.770349 4.165205 4.973218 3.810341 16 17 18 19 20 16 H 0.000000 17 H 2.468789 0.000000 18 C 2.780884 2.142448 0.000000 19 H 2.579147 2.488575 1.092855 0.000000 20 H 3.777379 2.488575 1.092855 1.766473 0.000000 21 H 3.160014 3.063130 1.093945 1.767570 1.767570 22 H 3.810341 3.050748 2.749382 3.764370 3.079480 23 H 4.311753 2.468789 2.780884 3.777379 2.579147 21 22 23 21 H 0.000000 22 H 2.572971 0.000000 23 H 3.160014 1.754303 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002223 0.793085 1.259567 2 6 0 -0.667906 1.367580 0.000000 3 6 0 -0.002223 0.793085 -1.259567 4 6 0 -0.002223 -0.746032 -1.267252 5 6 0 0.655918 -1.234184 -0.000000 6 6 0 -0.002223 -0.746032 1.267252 7 1 0 0.527962 -1.121171 2.145997 8 1 0 -1.029699 -1.117830 1.303775 9 1 0 1.733226 -1.078992 -0.000000 10 8 0 0.502901 -2.788924 -0.000000 11 1 0 0.904800 -3.199106 -0.789917 12 1 0 0.904800 -3.199106 0.789917 13 1 0 -1.029699 -1.117830 -1.303775 14 1 0 0.527962 -1.121171 -2.145997 15 1 0 1.028009 1.160317 -1.326736 16 1 0 -0.517906 1.144428 -2.155876 17 1 0 -1.716685 1.044187 0.000000 18 6 0 -0.640467 2.896709 0.000000 19 1 0 -1.142932 3.298895 -0.883237 20 1 0 -1.142932 3.298895 0.883237 21 1 0 0.387869 3.269860 0.000000 22 1 0 1.028009 1.160317 1.326736 23 1 0 -0.517906 1.144428 2.155876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1349871 1.2779117 1.0454674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.6458942698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.16D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000811 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1125 692. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1349 254. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.931103289 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274889 -0.000326321 0.000232158 2 6 0.000221649 0.000090910 -0.000152475 3 6 -0.000315101 -0.000326321 0.000173703 4 6 0.000172693 0.000134805 -0.000542496 5 6 -0.000382011 -0.000046093 0.000262790 6 6 0.000568379 0.000134805 0.000032704 7 1 -0.000094858 0.000009641 0.000031646 8 1 -0.000099654 -0.000015336 -0.000055801 9 1 -0.000001962 -0.000040219 0.000001350 10 8 0.000332610 0.000362230 -0.000228806 11 1 -0.000167233 -0.000055242 -0.000002572 12 1 -0.000057395 -0.000055242 0.000157096 13 1 0.000016478 -0.000015336 0.000113018 14 1 -0.000063472 0.000009641 0.000077271 15 1 0.000018332 0.000033472 -0.000065017 16 1 0.000064970 0.000095549 -0.000039075 17 1 -0.000024807 -0.000019766 0.000017065 18 6 -0.000232512 -0.000024579 0.000159948 19 1 0.000055763 -0.000019701 -0.000101444 20 1 0.000114677 -0.000019701 -0.000015803 21 1 0.000021349 -0.000036215 -0.000014686 22 1 0.000067273 0.000033472 0.000006128 23 1 0.000059723 0.000095549 -0.000046702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568379 RMS 0.000170722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266719 RMS 0.000064510 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.61D-05 DEPred=-2.10D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 8.4853D-01 1.4172D-01 Trust test= 1.24D+00 RLast= 4.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.00377 0.00524 0.00593 0.00722 Eigenvalues --- 0.01874 0.02108 0.03021 0.03587 0.03835 Eigenvalues --- 0.04073 0.04353 0.04576 0.04724 0.04834 Eigenvalues --- 0.04849 0.05508 0.05525 0.05630 0.05637 Eigenvalues --- 0.06084 0.06167 0.07152 0.07373 0.07726 Eigenvalues --- 0.08160 0.08236 0.08516 0.09048 0.12004 Eigenvalues --- 0.13479 0.14060 0.15344 0.15633 0.15989 Eigenvalues --- 0.16000 0.16000 0.16034 0.17545 0.17976 Eigenvalues --- 0.21430 0.24817 0.24975 0.28159 0.28599 Eigenvalues --- 0.29639 0.31051 0.31524 0.31737 0.31976 Eigenvalues --- 0.32156 0.33091 0.33837 0.33859 0.34306 Eigenvalues --- 0.34560 0.34627 0.35289 0.35412 0.35741 Eigenvalues --- 0.35785 0.38160 0.46334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.25119322D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34032 -0.43821 0.05688 0.04101 Iteration 1 RMS(Cart)= 0.00108244 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 ClnCor: largest displacement from symmetrization is 1.06D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90286 -0.00012 -0.00025 -0.00025 -0.00050 2.90236 R2 2.90855 0.00024 0.00078 0.00056 0.00134 2.90988 R3 2.07074 -0.00001 -0.00012 0.00005 -0.00007 2.07067 R4 2.06382 -0.00003 -0.00021 0.00006 -0.00014 2.06368 R5 2.90286 -0.00012 -0.00025 -0.00025 -0.00050 2.90236 R6 2.07399 0.00000 -0.00003 0.00005 0.00002 2.07401 R7 2.89010 0.00010 0.00015 0.00020 0.00035 2.89045 R8 2.90855 0.00024 0.00078 0.00056 0.00134 2.90988 R9 2.07074 -0.00001 -0.00012 0.00005 -0.00007 2.07067 R10 2.06382 -0.00003 -0.00021 0.00006 -0.00014 2.06368 R11 2.85178 -0.00025 -0.00062 -0.00059 -0.00121 2.85056 R12 2.06601 0.00001 -0.00002 0.00002 0.00001 2.06602 R13 2.06493 -0.00003 0.00020 -0.00026 -0.00006 2.06486 R14 2.85178 -0.00025 -0.00062 -0.00059 -0.00121 2.85056 R15 2.05683 0.00004 0.00015 -0.00009 0.00006 2.05689 R16 2.95223 0.00027 0.00239 0.00082 0.00321 2.95544 R17 2.06493 -0.00003 0.00020 -0.00026 -0.00006 2.06486 R18 2.06601 0.00001 -0.00002 0.00002 0.00001 2.06602 R19 1.84550 -0.00016 0.00012 -0.00039 -0.00027 1.84523 R20 1.84550 -0.00016 0.00012 -0.00039 -0.00027 1.84523 R21 2.06520 -0.00010 0.00013 -0.00042 -0.00028 2.06491 R22 2.06520 -0.00010 0.00013 -0.00042 -0.00028 2.06491 R23 2.06726 0.00003 0.00001 0.00009 0.00010 2.06736 A1 1.95852 -0.00001 -0.00023 0.00001 -0.00022 1.95829 A2 1.90959 0.00000 0.00021 -0.00008 0.00012 1.90972 A3 1.92624 0.00006 0.00055 0.00027 0.00082 1.92706 A4 1.91221 -0.00001 -0.00039 0.00005 -0.00034 1.91187 A5 1.89400 -0.00008 -0.00079 -0.00037 -0.00116 1.89284 A6 1.86065 0.00003 0.00068 0.00013 0.00082 1.86147 A7 1.92269 -0.00005 -0.00020 -0.00013 -0.00033 1.92236 A8 1.87959 0.00001 0.00006 0.00013 0.00019 1.87978 A9 1.94567 0.00002 0.00009 0.00003 0.00012 1.94579 A10 1.87959 0.00001 0.00006 0.00013 0.00019 1.87978 A11 1.94567 0.00002 0.00009 0.00003 0.00012 1.94579 A12 1.88784 -0.00003 -0.00011 -0.00018 -0.00028 1.88756 A13 1.95852 -0.00001 -0.00023 0.00001 -0.00022 1.95829 A14 1.90959 0.00000 0.00021 -0.00008 0.00012 1.90972 A15 1.92624 0.00006 0.00055 0.00027 0.00082 1.92706 A16 1.91221 -0.00001 -0.00039 0.00005 -0.00034 1.91187 A17 1.89400 -0.00008 -0.00079 -0.00037 -0.00116 1.89284 A18 1.86065 0.00003 0.00068 0.00013 0.00082 1.86147 A19 1.89576 0.00002 0.00037 -0.00004 0.00033 1.89609 A20 1.91796 -0.00005 -0.00059 -0.00009 -0.00067 1.91729 A21 1.92551 -0.00005 -0.00086 0.00005 -0.00081 1.92470 A22 1.90489 0.00006 0.00098 0.00006 0.00104 1.90593 A23 1.93120 0.00004 0.00068 0.00000 0.00069 1.93189 A24 1.88849 -0.00003 -0.00058 0.00001 -0.00057 1.88793 A25 1.99362 0.00003 0.00037 0.00037 0.00075 1.99437 A26 1.96659 -0.00003 0.00002 -0.00017 -0.00011 1.96648 A27 1.85376 0.00001 -0.00024 0.00034 0.00010 1.85386 A28 1.96659 -0.00003 0.00002 -0.00017 -0.00011 1.96648 A29 1.85376 0.00001 -0.00024 0.00034 0.00010 1.85386 A30 1.81197 -0.00000 -0.00009 -0.00077 -0.00088 1.81109 A31 1.89576 0.00002 0.00037 -0.00004 0.00033 1.89609 A32 1.92551 -0.00005 -0.00086 0.00005 -0.00081 1.92470 A33 1.91796 -0.00005 -0.00059 -0.00009 -0.00067 1.91729 A34 1.93120 0.00004 0.00068 0.00000 0.00069 1.93189 A35 1.90489 0.00006 0.00098 0.00006 0.00104 1.90593 A36 1.88849 -0.00003 -0.00058 0.00001 -0.00057 1.88793 A37 1.95809 -0.00009 -0.00197 0.00023 -0.00175 1.95634 A38 1.95809 -0.00009 -0.00197 0.00023 -0.00175 1.95634 A39 1.88438 0.00008 -0.00011 0.00002 -0.00010 1.88428 A40 1.93875 -0.00002 -0.00004 -0.00009 -0.00013 1.93862 A41 1.93875 -0.00002 -0.00004 -0.00009 -0.00013 1.93862 A42 1.93683 0.00000 -0.00005 -0.00001 -0.00006 1.93677 A43 1.88215 0.00005 0.00049 0.00011 0.00059 1.88275 A44 1.88249 -0.00000 -0.00018 0.00005 -0.00013 1.88236 A45 1.88249 -0.00000 -0.00018 0.00005 -0.00013 1.88236 D1 -0.95748 -0.00001 -0.00073 -0.00016 -0.00090 -0.95838 D2 1.08788 -0.00001 -0.00074 -0.00001 -0.00074 1.08714 D3 -3.12707 -0.00002 -0.00077 -0.00013 -0.00090 -3.12797 D4 1.16882 -0.00003 -0.00123 -0.00015 -0.00139 1.16743 D5 -3.06900 -0.00003 -0.00124 0.00000 -0.00123 -3.07023 D6 -1.00076 -0.00004 -0.00127 -0.00012 -0.00139 -1.00215 D7 -3.07225 0.00005 0.00005 0.00011 0.00016 -3.07209 D8 -1.02689 0.00005 0.00004 0.00027 0.00031 -1.02658 D9 1.04135 0.00004 0.00001 0.00015 0.00016 1.04150 D10 0.96536 -0.00000 -0.00016 -0.00012 -0.00029 0.96507 D11 3.08490 0.00003 0.00038 -0.00012 0.00027 3.08517 D12 -1.11739 -0.00006 -0.00123 -0.00013 -0.00136 -1.11874 D13 -1.15945 0.00001 0.00000 -0.00006 -0.00006 -1.15951 D14 0.96009 0.00004 0.00054 -0.00005 0.00049 0.96059 D15 3.04099 -0.00005 -0.00107 -0.00006 -0.00113 3.03986 D16 3.09857 0.00002 -0.00016 -0.00004 -0.00020 3.09836 D17 -1.06507 0.00005 0.00038 -0.00003 0.00035 -1.06473 D18 1.01582 -0.00004 -0.00123 -0.00004 -0.00127 1.01455 D19 0.95748 0.00001 0.00073 0.00016 0.00090 0.95838 D20 -1.16882 0.00003 0.00123 0.00015 0.00139 -1.16743 D21 3.07225 -0.00005 -0.00005 -0.00011 -0.00016 3.07209 D22 -1.08788 0.00001 0.00074 0.00001 0.00074 -1.08714 D23 3.06900 0.00003 0.00124 -0.00000 0.00123 3.07023 D24 1.02689 -0.00005 -0.00004 -0.00027 -0.00031 1.02658 D25 3.12707 0.00002 0.00077 0.00013 0.00090 3.12797 D26 1.00076 0.00004 0.00127 0.00012 0.00139 1.00215 D27 -1.04135 -0.00004 -0.00001 -0.00015 -0.00016 -1.04150 D28 -3.11078 -0.00003 -0.00035 -0.00007 -0.00042 -3.11119 D29 -1.01581 0.00000 0.00022 -0.00006 0.00016 -1.01565 D30 1.07830 -0.00001 -0.00006 -0.00006 -0.00013 1.07817 D31 1.01581 -0.00000 -0.00022 0.00006 -0.00016 1.01565 D32 3.11078 0.00003 0.00035 0.00007 0.00042 3.11119 D33 -1.07830 0.00001 0.00006 0.00006 0.00013 -1.07817 D34 -1.04748 -0.00001 -0.00028 -0.00001 -0.00029 -1.04777 D35 1.04748 0.00001 0.00028 0.00001 0.00029 1.04777 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.96536 0.00000 0.00016 0.00012 0.00029 -0.96507 D38 1.11739 0.00006 0.00123 0.00013 0.00136 1.11874 D39 -3.08490 -0.00003 -0.00038 0.00012 -0.00027 -3.08517 D40 1.15945 -0.00001 -0.00000 0.00006 0.00006 1.15951 D41 -3.04099 0.00005 0.00107 0.00006 0.00113 -3.03986 D42 -0.96009 -0.00004 -0.00054 0.00005 -0.00049 -0.96059 D43 -3.09857 -0.00002 0.00016 0.00004 0.00020 -3.09836 D44 -1.01582 0.00004 0.00123 0.00004 0.00127 -1.01455 D45 1.06507 -0.00005 -0.00038 0.00003 -0.00035 1.06473 D46 1.01132 -0.00003 -0.00111 -0.00026 -0.00138 1.00994 D47 -1.26208 0.00001 -0.00160 -0.00022 -0.00181 -1.26389 D48 3.04852 0.00002 -0.00136 0.00059 -0.00077 3.04775 D49 -1.07960 -0.00002 -0.00119 -0.00017 -0.00137 -1.08097 D50 2.93019 0.00002 -0.00169 -0.00013 -0.00180 2.92839 D51 0.95760 0.00003 -0.00144 0.00068 -0.00076 0.95684 D52 3.12737 -0.00005 -0.00151 -0.00023 -0.00174 3.12563 D53 0.85397 -0.00001 -0.00200 -0.00018 -0.00217 0.85180 D54 -1.11862 -0.00000 -0.00175 0.00062 -0.00113 -1.11975 D55 -1.01132 0.00003 0.00111 0.00026 0.00138 -1.00994 D56 -3.12737 0.00005 0.00151 0.00023 0.00174 -3.12563 D57 1.07960 0.00002 0.00119 0.00017 0.00137 1.08097 D58 1.26208 -0.00001 0.00160 0.00022 0.00181 1.26389 D59 -0.85397 0.00001 0.00200 0.00018 0.00217 -0.85180 D60 -2.93019 -0.00002 0.00169 0.00013 0.00180 -2.92839 D61 -3.04852 -0.00002 0.00136 -0.00059 0.00077 -3.04775 D62 1.11862 0.00000 0.00175 -0.00062 0.00113 1.11975 D63 -0.95760 -0.00003 0.00144 -0.00068 0.00076 -0.95684 D64 1.01470 -0.00001 0.00143 -0.00058 0.00085 1.01555 D65 3.13959 -0.00004 -0.00163 -0.00021 -0.00183 3.13776 D66 -3.13959 0.00004 0.00163 0.00021 0.00183 -3.13776 D67 -1.01470 0.00001 -0.00143 0.00058 -0.00085 -1.01555 D68 -1.06244 0.00002 0.00153 -0.00019 0.00134 -1.06110 D69 1.06244 -0.00002 -0.00153 0.00019 -0.00134 1.06110 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005150 0.001800 NO RMS Displacement 0.001082 0.001200 YES Predicted change in Energy=-2.086343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012929 -0.001223 -0.008511 2 6 0 0.002113 0.004109 1.527306 3 6 0 1.440260 -0.001223 2.066365 4 6 0 2.278562 1.159238 1.499176 5 6 0 2.232850 1.095665 -0.007244 6 6 0 0.842369 1.159238 -0.588581 7 1 0 0.876287 1.092568 -1.678697 8 1 0 0.383471 2.114387 -0.319541 9 1 0 2.818839 0.271731 -0.410352 10 8 0 2.979810 2.370012 -0.521086 11 1 0 3.899158 2.413315 -0.194919 12 1 0 3.003937 2.413315 -1.496280 13 1 0 1.863221 2.114387 1.831535 14 1 0 3.308734 1.092568 1.857291 15 1 0 1.918999 -0.954967 1.817674 16 1 0 1.438928 0.073602 3.155849 17 1 0 -0.473480 0.937552 1.854473 18 6 0 -0.809895 -1.165583 2.085896 19 1 0 -0.838747 -1.137889 3.177870 20 1 0 -1.839991 -1.137889 1.722385 21 1 0 -0.374110 -2.123214 1.786115 22 1 0 0.416360 -0.954967 -0.366675 23 1 0 -1.005003 0.073602 -0.396832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535864 0.000000 3 C 2.518409 1.535864 0.000000 4 C 2.958527 2.552906 1.539844 0.000000 5 C 2.476130 2.919337 2.476130 1.508454 0.000000 6 C 1.539844 2.552906 2.958527 2.534045 1.508454 7 H 2.175152 3.496767 3.942072 3.474147 2.152679 8 H 2.170217 2.830115 3.359338 2.794890 2.134368 9 H 2.847651 3.429298 2.847651 2.173906 1.088461 10 O 3.832476 4.319732 3.832476 2.457475 1.563951 11 H 4.579030 4.894618 4.121841 2.658759 2.132604 12 H 4.121841 4.894618 4.579030 3.327407 2.132604 13 H 3.359338 2.830115 2.170217 1.093289 2.134368 14 H 3.942072 3.496767 2.175152 1.092679 2.152679 15 H 2.806721 2.163005 1.095750 2.168084 2.762956 16 H 3.471635 2.172883 1.092051 2.151315 3.417614 17 H 2.142101 1.097517 2.142101 2.783724 3.288649 18 C 2.533637 1.529562 2.533637 3.909936 4.330448 19 H 3.488607 2.176135 2.778727 4.220475 4.956654 20 H 2.778727 2.176135 3.488607 4.721132 4.956654 21 H 2.805945 2.175782 2.805945 4.230069 4.513708 22 H 1.095750 2.163005 2.806721 3.379210 2.762956 23 H 1.092051 2.172883 3.471635 3.944014 3.417614 6 7 8 9 10 6 C 0.000000 7 H 1.092679 0.000000 8 H 1.093289 1.770391 0.000000 9 H 2.173906 2.460890 3.055265 0.000000 10 O 2.457475 2.719693 2.616666 2.107358 0.000000 11 H 3.327407 3.617141 3.530572 2.408294 0.976453 12 H 2.658759 2.510884 2.888064 2.408294 0.976453 13 H 2.794890 3.786803 2.610897 3.055265 2.616666 14 H 3.474147 4.291854 3.786803 2.460890 2.719693 15 H 3.379210 4.183809 4.043076 2.697889 4.201263 16 H 3.944014 4.972695 4.166189 3.828995 4.600834 17 H 2.783724 3.785391 2.616417 4.051187 4.429496 18 C 3.909936 4.702618 4.238921 4.633016 5.801608 19 H 4.721132 5.612710 4.929806 5.314160 6.369381 20 H 4.220475 4.890855 4.437402 5.314160 6.369381 21 H 4.230069 4.889751 4.792178 4.555782 6.063087 22 H 2.168084 2.474942 3.069892 2.697889 4.201263 23 H 2.151315 2.494137 2.469542 3.828995 4.600834 11 12 13 14 15 11 H 0.000000 12 H 1.579544 0.000000 13 H 2.888064 3.530572 0.000000 14 H 2.510884 3.617141 1.770391 0.000000 15 H 4.395098 4.848165 3.069892 2.474942 0.000000 16 H 4.770182 5.437446 2.469542 2.494137 1.754746 17 H 5.049539 5.049539 2.616417 3.785391 3.050728 18 C 6.339227 6.339227 4.238921 4.702618 2.750121 19 H 6.814286 7.016048 4.437402 4.890855 3.080382 20 H 7.016048 6.814286 4.929806 5.612710 3.764644 21 H 6.539526 6.539526 4.792178 4.889751 2.573741 22 H 4.848165 4.395098 4.043076 4.183809 2.651283 23 H 5.437446 4.770182 4.166189 4.972695 3.809433 16 17 18 19 20 16 H 0.000000 17 H 2.469271 0.000000 18 C 2.781651 2.142407 0.000000 19 H 2.579922 2.488424 1.092705 0.000000 20 H 3.778074 2.488424 1.092705 1.766614 0.000000 21 H 3.160582 3.063141 1.093999 1.767409 1.767409 22 H 3.809433 3.050728 2.750121 3.764644 3.080382 23 H 4.312116 2.469271 2.781651 3.778074 2.579922 21 22 23 21 H 0.000000 22 H 2.573741 0.000000 23 H 3.160582 1.754746 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001411 0.793885 1.259205 2 6 0 -0.667620 1.367860 0.000000 3 6 0 -0.001411 0.793885 -1.259205 4 6 0 -0.001411 -0.745940 -1.267022 5 6 0 0.655426 -1.234461 -0.000000 6 6 0 -0.001411 -0.745940 1.267022 7 1 0 0.529089 -1.120164 2.145927 8 1 0 -1.029074 -1.117035 1.305449 9 1 0 1.733017 -1.081022 -0.000000 10 8 0 0.501068 -2.790776 -0.000000 11 1 0 0.904118 -3.199764 -0.789772 12 1 0 0.904118 -3.199764 0.789772 13 1 0 -1.029074 -1.117035 -1.305449 14 1 0 0.529089 -1.120164 -2.145927 15 1 0 1.028957 1.160758 -1.325642 16 1 0 -0.516768 1.144081 -2.156058 17 1 0 -1.716210 1.043819 0.000000 18 6 0 -0.641554 2.897200 0.000000 19 1 0 -1.144083 3.298745 -0.883307 20 1 0 -1.144083 3.298745 0.883307 21 1 0 0.386520 3.271230 0.000000 22 1 0 1.028957 1.160758 1.325642 23 1 0 -0.516768 1.144081 2.156058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1360547 1.2771661 1.0450389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.6016193225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.16D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000077 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6986028. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1137 660. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1323 343. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.931105874 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025456 -0.000054040 0.000069833 2 6 0.000073516 0.000035492 -0.000050573 3 6 -0.000074319 -0.000054040 -0.000001197 4 6 0.000070695 0.000048321 -0.000090542 5 6 -0.000100329 0.000010377 0.000069017 6 6 0.000109835 0.000048321 -0.000033646 7 1 -0.000020074 0.000006235 0.000013875 8 1 -0.000037200 -0.000006761 0.000005890 9 1 0.000000242 -0.000009025 -0.000000166 10 8 0.000041385 -0.000020679 -0.000028469 11 1 -0.000037657 0.000017329 0.000000481 12 1 -0.000013914 0.000017329 0.000034996 13 1 -0.000018802 -0.000006761 0.000032635 14 1 -0.000020135 0.000006235 0.000013785 15 1 0.000013857 0.000006519 -0.000011974 16 1 0.000019777 0.000015332 -0.000003533 17 1 -0.000012773 -0.000016036 0.000008786 18 6 -0.000050695 -0.000036843 0.000034874 19 1 0.000015714 -0.000009824 -0.000018193 20 1 0.000022609 -0.000009824 -0.000008170 21 1 0.000017214 -0.000009508 -0.000011842 22 1 0.000016138 0.000006519 -0.000008659 23 1 0.000010371 0.000015332 -0.000017206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109835 RMS 0.000036580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049731 RMS 0.000013064 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.58D-06 DEPred=-2.09D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2498D-02 Trust test= 1.24D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00373 0.00377 0.00524 0.00601 0.00761 Eigenvalues --- 0.01866 0.02108 0.03011 0.03580 0.03847 Eigenvalues --- 0.04073 0.04363 0.04575 0.04605 0.04778 Eigenvalues --- 0.04835 0.05481 0.05527 0.05596 0.05629 Eigenvalues --- 0.06055 0.06171 0.06799 0.07155 0.07729 Eigenvalues --- 0.08104 0.08233 0.08515 0.09050 0.11835 Eigenvalues --- 0.13481 0.13829 0.15562 0.15637 0.15987 Eigenvalues --- 0.16000 0.16000 0.16052 0.17344 0.17978 Eigenvalues --- 0.21840 0.24236 0.24975 0.28158 0.28598 Eigenvalues --- 0.29635 0.30663 0.31524 0.31740 0.31978 Eigenvalues --- 0.32156 0.32771 0.33855 0.33859 0.34302 Eigenvalues --- 0.34560 0.34615 0.35289 0.35430 0.35766 Eigenvalues --- 0.35785 0.38160 0.43776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.38629474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17137 -0.19367 -0.04926 0.07717 -0.00561 Iteration 1 RMS(Cart)= 0.00042713 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000136 ClnCor: largest displacement from symmetrization is 8.36D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90236 -0.00004 -0.00011 -0.00003 -0.00014 2.90222 R2 2.90988 0.00002 0.00018 0.00001 0.00019 2.91007 R3 2.07067 0.00000 0.00001 -0.00001 -0.00001 2.07066 R4 2.06368 -0.00000 -0.00003 0.00002 -0.00001 2.06367 R5 2.90236 -0.00004 -0.00011 -0.00003 -0.00014 2.90222 R6 2.07401 0.00000 0.00000 0.00000 0.00001 2.07401 R7 2.89045 0.00003 0.00015 0.00001 0.00016 2.89061 R8 2.90988 0.00002 0.00018 0.00001 0.00019 2.91007 R9 2.07067 0.00000 0.00001 -0.00001 -0.00001 2.07066 R10 2.06368 -0.00000 -0.00003 0.00002 -0.00001 2.06367 R11 2.85056 -0.00005 -0.00016 -0.00012 -0.00028 2.85029 R12 2.06602 0.00001 0.00003 -0.00001 0.00003 2.06604 R13 2.06486 -0.00001 -0.00004 -0.00001 -0.00005 2.06482 R14 2.85056 -0.00005 -0.00016 -0.00012 -0.00028 2.85029 R15 2.05689 0.00001 0.00009 -0.00003 0.00006 2.05695 R16 2.95544 -0.00001 -0.00087 0.00080 -0.00007 2.95537 R17 2.06486 -0.00001 -0.00004 -0.00001 -0.00005 2.06482 R18 2.06602 0.00001 0.00003 -0.00001 0.00003 2.06604 R19 1.84523 -0.00003 -0.00003 -0.00005 -0.00008 1.84515 R20 1.84523 -0.00003 -0.00003 -0.00005 -0.00008 1.84515 R21 2.06491 -0.00001 -0.00012 0.00006 -0.00006 2.06485 R22 2.06491 -0.00001 -0.00012 0.00006 -0.00006 2.06485 R23 2.06736 0.00001 0.00004 -0.00001 0.00003 2.06739 A1 1.95829 0.00001 0.00001 -0.00001 0.00000 1.95830 A2 1.90972 -0.00000 0.00001 0.00006 0.00007 1.90979 A3 1.92706 0.00001 0.00015 0.00008 0.00023 1.92729 A4 1.91187 -0.00001 -0.00003 -0.00013 -0.00016 1.91172 A5 1.89284 -0.00002 -0.00030 0.00002 -0.00028 1.89255 A6 1.86147 0.00001 0.00017 -0.00004 0.00014 1.86160 A7 1.92236 -0.00001 -0.00005 0.00010 0.00005 1.92240 A8 1.87978 0.00001 0.00000 0.00009 0.00009 1.87987 A9 1.94579 0.00000 0.00007 -0.00010 -0.00003 1.94576 A10 1.87978 0.00001 0.00000 0.00009 0.00009 1.87987 A11 1.94579 0.00000 0.00007 -0.00010 -0.00003 1.94576 A12 1.88756 -0.00001 -0.00009 -0.00006 -0.00015 1.88740 A13 1.95829 0.00001 0.00001 -0.00001 0.00000 1.95830 A14 1.90972 -0.00000 0.00001 0.00006 0.00007 1.90979 A15 1.92706 0.00001 0.00015 0.00008 0.00023 1.92729 A16 1.91187 -0.00001 -0.00003 -0.00013 -0.00016 1.91172 A17 1.89284 -0.00002 -0.00030 0.00002 -0.00028 1.89255 A18 1.86147 0.00001 0.00017 -0.00004 0.00014 1.86160 A19 1.89609 -0.00002 -0.00007 -0.00016 -0.00023 1.89586 A20 1.91729 -0.00001 -0.00007 -0.00013 -0.00020 1.91710 A21 1.92470 -0.00001 -0.00006 -0.00009 -0.00015 1.92455 A22 1.90593 0.00002 0.00024 0.00013 0.00037 1.90630 A23 1.93189 0.00002 0.00014 0.00010 0.00024 1.93213 A24 1.88793 -0.00001 -0.00018 0.00015 -0.00003 1.88790 A25 1.99437 0.00003 -0.00005 0.00017 0.00012 1.99450 A26 1.96648 -0.00001 -0.00019 0.00001 -0.00017 1.96630 A27 1.85386 -0.00001 0.00021 -0.00005 0.00016 1.85402 A28 1.96648 -0.00001 -0.00019 0.00001 -0.00017 1.96630 A29 1.85386 -0.00001 0.00021 -0.00005 0.00016 1.85402 A30 1.81109 0.00000 0.00008 -0.00015 -0.00007 1.81102 A31 1.89609 -0.00002 -0.00007 -0.00016 -0.00023 1.89586 A32 1.92470 -0.00001 -0.00006 -0.00009 -0.00015 1.92455 A33 1.91729 -0.00001 -0.00007 -0.00013 -0.00020 1.91710 A34 1.93189 0.00002 0.00014 0.00010 0.00024 1.93213 A35 1.90593 0.00002 0.00024 0.00013 0.00037 1.90630 A36 1.88793 -0.00001 -0.00018 0.00015 -0.00003 1.88790 A37 1.95634 0.00000 0.00010 -0.00003 0.00008 1.95643 A38 1.95634 0.00000 0.00010 -0.00003 0.00008 1.95643 A39 1.88428 0.00000 0.00023 -0.00009 0.00016 1.88444 A40 1.93862 -0.00001 -0.00001 -0.00005 -0.00006 1.93856 A41 1.93862 -0.00001 -0.00001 -0.00005 -0.00006 1.93856 A42 1.93677 -0.00001 -0.00005 -0.00005 -0.00009 1.93668 A43 1.88275 0.00001 0.00011 0.00006 0.00017 1.88292 A44 1.88236 0.00001 -0.00002 0.00005 0.00003 1.88238 A45 1.88236 0.00001 -0.00002 0.00005 0.00003 1.88238 D1 -0.95838 -0.00000 0.00002 0.00008 0.00009 -0.95828 D2 1.08714 0.00000 -0.00000 0.00028 0.00028 1.08742 D3 -3.12797 -0.00000 -0.00008 0.00020 0.00013 -3.12784 D4 1.16743 -0.00001 -0.00001 -0.00004 -0.00005 1.16738 D5 -3.07023 -0.00000 -0.00003 0.00016 0.00013 -3.07010 D6 -1.00215 -0.00001 -0.00010 0.00008 -0.00002 -1.00217 D7 -3.07209 0.00001 0.00030 -0.00000 0.00029 -3.07180 D8 -1.02658 0.00001 0.00028 0.00020 0.00048 -1.02610 D9 1.04150 0.00001 0.00020 0.00012 0.00032 1.04182 D10 0.96507 -0.00000 0.00010 -0.00006 0.00004 0.96511 D11 3.08517 0.00000 0.00019 -0.00010 0.00009 3.08526 D12 -1.11874 -0.00001 -0.00011 -0.00005 -0.00016 -1.11891 D13 -1.15951 -0.00000 0.00010 -0.00005 0.00005 -1.15946 D14 0.96059 0.00000 0.00019 -0.00008 0.00011 0.96069 D15 3.03986 -0.00001 -0.00011 -0.00004 -0.00015 3.03971 D16 3.09836 0.00001 0.00008 0.00006 0.00013 3.09849 D17 -1.06473 0.00001 0.00017 0.00002 0.00019 -1.06454 D18 1.01455 -0.00000 -0.00013 0.00006 -0.00007 1.01448 D19 0.95838 0.00000 -0.00002 -0.00008 -0.00009 0.95828 D20 -1.16743 0.00001 0.00001 0.00004 0.00005 -1.16738 D21 3.07209 -0.00001 -0.00030 0.00000 -0.00029 3.07180 D22 -1.08714 -0.00000 0.00000 -0.00028 -0.00028 -1.08742 D23 3.07023 0.00000 0.00003 -0.00016 -0.00013 3.07010 D24 1.02658 -0.00001 -0.00028 -0.00020 -0.00048 1.02610 D25 3.12797 0.00000 0.00008 -0.00020 -0.00013 3.12784 D26 1.00215 0.00001 0.00010 -0.00008 0.00002 1.00217 D27 -1.04150 -0.00001 -0.00020 -0.00012 -0.00032 -1.04182 D28 -3.11119 -0.00001 -0.00005 -0.00001 -0.00006 -3.11126 D29 -1.01565 -0.00000 0.00008 -0.00001 0.00008 -1.01557 D30 1.07817 -0.00000 0.00002 -0.00001 0.00001 1.07818 D31 1.01565 0.00000 -0.00008 0.00001 -0.00008 1.01557 D32 3.11119 0.00001 0.00005 0.00001 0.00006 3.11126 D33 -1.07817 0.00000 -0.00002 0.00001 -0.00001 -1.07818 D34 -1.04777 -0.00000 -0.00007 -0.00000 -0.00007 -1.04784 D35 1.04777 0.00000 0.00007 0.00000 0.00007 1.04784 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.96507 0.00000 -0.00010 0.00006 -0.00004 -0.96511 D38 1.11874 0.00001 0.00011 0.00005 0.00016 1.11891 D39 -3.08517 -0.00000 -0.00019 0.00010 -0.00009 -3.08526 D40 1.15951 0.00000 -0.00010 0.00005 -0.00005 1.15946 D41 -3.03986 0.00001 0.00011 0.00004 0.00015 -3.03971 D42 -0.96059 -0.00000 -0.00019 0.00008 -0.00011 -0.96069 D43 -3.09836 -0.00001 -0.00008 -0.00006 -0.00013 -3.09849 D44 -1.01455 0.00000 0.00013 -0.00006 0.00007 -1.01448 D45 1.06473 -0.00001 -0.00017 -0.00002 -0.00019 1.06454 D46 1.00994 0.00001 0.00021 0.00022 0.00043 1.01037 D47 -1.26389 0.00000 0.00069 0.00003 0.00072 -1.26317 D48 3.04775 0.00001 0.00057 0.00023 0.00080 3.04855 D49 -1.08097 0.00001 0.00019 0.00039 0.00058 -1.08038 D50 2.92839 0.00001 0.00068 0.00020 0.00088 2.92926 D51 0.95684 0.00002 0.00055 0.00040 0.00095 0.95779 D52 3.12563 -0.00000 0.00017 0.00007 0.00024 3.12587 D53 0.85180 -0.00001 0.00066 -0.00012 0.00053 0.85233 D54 -1.11975 0.00000 0.00054 0.00008 0.00061 -1.11914 D55 -1.00994 -0.00001 -0.00021 -0.00022 -0.00043 -1.01037 D56 -3.12563 0.00000 -0.00017 -0.00007 -0.00024 -3.12587 D57 1.08097 -0.00001 -0.00019 -0.00039 -0.00058 1.08038 D58 1.26389 -0.00000 -0.00069 -0.00003 -0.00072 1.26317 D59 -0.85180 0.00001 -0.00066 0.00012 -0.00053 -0.85233 D60 -2.92839 -0.00001 -0.00068 -0.00020 -0.00088 -2.92926 D61 -3.04775 -0.00001 -0.00057 -0.00023 -0.00080 -3.04855 D62 1.11975 -0.00000 -0.00054 -0.00008 -0.00061 1.11914 D63 -0.95684 -0.00002 -0.00055 -0.00040 -0.00095 -0.95779 D64 1.01555 -0.00002 -0.00032 0.00000 -0.00032 1.01523 D65 3.13776 -0.00001 0.00016 -0.00015 0.00001 3.13776 D66 -3.13776 0.00001 -0.00016 0.00015 -0.00001 -3.13776 D67 -1.01555 0.00002 0.00032 -0.00000 0.00032 -1.01523 D68 -1.06110 -0.00000 -0.00024 0.00008 -0.00016 -1.06127 D69 1.06110 0.00000 0.00024 -0.00008 0.00016 1.06127 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.145499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5398 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5296 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0921 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5085 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0927 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5085 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0885 -DE/DX = 0.0 ! ! R16 R(5,10) 1.564 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9765 -DE/DX = 0.0 ! ! R20 R(10,12) 0.9765 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0927 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0927 -DE/DX = 0.0 ! ! R23 R(18,21) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.202 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.4188 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.4125 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.5423 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.4516 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.6543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.143 -DE/DX = 0.0 ! ! A8 A(1,2,17) 107.7035 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.4857 -DE/DX = 0.0 ! ! A10 A(3,2,17) 107.7035 -DE/DX = 0.0 ! ! A11 A(3,2,18) 111.4857 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.149 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.202 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.4188 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4125 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.5423 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.4516 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.6543 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.638 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.8527 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.2772 -DE/DX = 0.0 ! ! A22 A(5,4,13) 109.2018 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.6891 -DE/DX = 0.0 ! ! A24 A(13,4,14) 108.1702 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.2692 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.6708 -DE/DX = 0.0 ! ! A27 A(4,5,10) 106.2183 -DE/DX = 0.0 ! ! A28 A(6,5,9) 112.6708 -DE/DX = 0.0 ! ! A29 A(6,5,10) 106.2183 -DE/DX = 0.0 ! ! A30 A(9,5,10) 103.7681 -DE/DX = 0.0 ! ! A31 A(1,6,5) 108.638 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2772 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8527 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.6891 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.2018 -DE/DX = 0.0 ! ! A36 A(7,6,8) 108.1702 -DE/DX = 0.0 ! ! A37 A(5,10,11) 112.0902 -DE/DX = 0.0 ! ! A38 A(5,10,12) 112.0902 -DE/DX = 0.0 ! ! A39 A(11,10,12) 107.9611 -DE/DX = 0.0 ! ! A40 A(2,18,19) 111.0748 -DE/DX = 0.0 ! ! A41 A(2,18,20) 111.0748 -DE/DX = 0.0 ! ! A42 A(2,18,21) 110.9687 -DE/DX = 0.0 ! ! A43 A(19,18,20) 107.8734 -DE/DX = 0.0 ! ! A44 A(19,18,21) 107.851 -DE/DX = 0.0 ! ! A45 A(20,18,21) 107.851 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9111 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 62.2884 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -179.2194 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.8891 -DE/DX = 0.0 ! ! D5 D(22,1,2,17) -175.9114 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -57.4192 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.0181 -DE/DX = 0.0 ! ! D8 D(23,1,2,17) -58.8186 -DE/DX = 0.0 ! ! D9 D(23,1,2,18) 59.6736 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.2945 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.7672 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.0992 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -66.4351 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 55.0376 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 174.1712 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 177.523 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.0043 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 58.1293 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.9111 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -66.8891 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 176.0181 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -62.2884 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 175.9114 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 58.8186 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 179.2194 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 57.4192 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -59.6736 -DE/DX = 0.0 ! ! D28 D(1,2,18,19) -178.2583 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) -58.1922 -DE/DX = 0.0 ! ! D30 D(1,2,18,21) 61.7748 -DE/DX = 0.0 ! ! D31 D(3,2,18,19) 58.1922 -DE/DX = 0.0 ! ! D32 D(3,2,18,20) 178.2583 -DE/DX = 0.0 ! ! D33 D(3,2,18,21) -61.7748 -DE/DX = 0.0 ! ! D34 D(17,2,18,19) -60.033 -DE/DX = 0.0 ! ! D35 D(17,2,18,20) 60.033 -DE/DX = 0.0 ! ! D36 D(17,2,18,21) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -55.2945 -DE/DX = 0.0 ! ! D38 D(2,3,4,13) 64.0992 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) -176.7672 -DE/DX = 0.0 ! ! D40 D(15,3,4,5) 66.4351 -DE/DX = 0.0 ! ! D41 D(15,3,4,13) -174.1712 -DE/DX = 0.0 ! ! D42 D(15,3,4,14) -55.0376 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) -177.523 -DE/DX = 0.0 ! ! D44 D(16,3,4,13) -58.1293 -DE/DX = 0.0 ! ! D45 D(16,3,4,14) 61.0043 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 57.8653 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -72.4157 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 174.6229 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -61.9349 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 167.7842 -DE/DX = 0.0 ! ! D51 D(13,4,5,10) 54.8228 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) 179.0854 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 48.8044 -DE/DX = 0.0 ! ! D54 D(14,4,5,10) -64.1569 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -57.8653 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -179.0854 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 61.9349 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 72.4157 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -48.8044 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -167.7842 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -174.6229 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 64.1569 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -54.8228 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 58.1868 -DE/DX = 0.0 ! ! D65 D(4,5,10,12) 179.7803 -DE/DX = 0.0 ! ! D66 D(6,5,10,11) -179.7803 -DE/DX = 0.0 ! ! D67 D(6,5,10,12) -58.1868 -DE/DX = 0.0 ! ! D68 D(9,5,10,11) -60.7967 -DE/DX = 0.0 ! ! D69 D(9,5,10,12) 60.7967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012929 -0.001223 -0.008511 2 6 0 0.002113 0.004109 1.527306 3 6 0 1.440260 -0.001223 2.066365 4 6 0 2.278562 1.159238 1.499176 5 6 0 2.232850 1.095665 -0.007244 6 6 0 0.842369 1.159238 -0.588581 7 1 0 0.876287 1.092568 -1.678697 8 1 0 0.383471 2.114387 -0.319541 9 1 0 2.818839 0.271731 -0.410352 10 8 0 2.979810 2.370012 -0.521086 11 1 0 3.899158 2.413315 -0.194919 12 1 0 3.003937 2.413315 -1.496280 13 1 0 1.863221 2.114387 1.831535 14 1 0 3.308734 1.092568 1.857291 15 1 0 1.918999 -0.954967 1.817674 16 1 0 1.438928 0.073602 3.155849 17 1 0 -0.473480 0.937552 1.854473 18 6 0 -0.809895 -1.165583 2.085896 19 1 0 -0.838747 -1.137889 3.177870 20 1 0 -1.839991 -1.137889 1.722385 21 1 0 -0.374110 -2.123214 1.786115 22 1 0 0.416360 -0.954967 -0.366675 23 1 0 -1.005003 0.073602 -0.396832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535864 0.000000 3 C 2.518409 1.535864 0.000000 4 C 2.958527 2.552906 1.539844 0.000000 5 C 2.476130 2.919337 2.476130 1.508454 0.000000 6 C 1.539844 2.552906 2.958527 2.534045 1.508454 7 H 2.175152 3.496767 3.942072 3.474147 2.152679 8 H 2.170217 2.830115 3.359338 2.794890 2.134368 9 H 2.847651 3.429298 2.847651 2.173906 1.088461 10 O 3.832476 4.319732 3.832476 2.457475 1.563951 11 H 4.579030 4.894618 4.121841 2.658759 2.132604 12 H 4.121841 4.894618 4.579030 3.327407 2.132604 13 H 3.359338 2.830115 2.170217 1.093289 2.134368 14 H 3.942072 3.496767 2.175152 1.092679 2.152679 15 H 2.806721 2.163005 1.095750 2.168084 2.762956 16 H 3.471635 2.172883 1.092051 2.151315 3.417614 17 H 2.142101 1.097517 2.142101 2.783724 3.288649 18 C 2.533637 1.529562 2.533637 3.909936 4.330448 19 H 3.488607 2.176135 2.778727 4.220475 4.956654 20 H 2.778727 2.176135 3.488607 4.721132 4.956654 21 H 2.805945 2.175782 2.805945 4.230069 4.513708 22 H 1.095750 2.163005 2.806721 3.379210 2.762956 23 H 1.092051 2.172883 3.471635 3.944014 3.417614 6 7 8 9 10 6 C 0.000000 7 H 1.092679 0.000000 8 H 1.093289 1.770391 0.000000 9 H 2.173906 2.460890 3.055265 0.000000 10 O 2.457475 2.719693 2.616666 2.107358 0.000000 11 H 3.327407 3.617141 3.530572 2.408294 0.976453 12 H 2.658759 2.510884 2.888064 2.408294 0.976453 13 H 2.794890 3.786803 2.610897 3.055265 2.616666 14 H 3.474147 4.291854 3.786803 2.460890 2.719693 15 H 3.379210 4.183809 4.043076 2.697889 4.201263 16 H 3.944014 4.972695 4.166189 3.828995 4.600834 17 H 2.783724 3.785391 2.616417 4.051187 4.429496 18 C 3.909936 4.702618 4.238921 4.633016 5.801608 19 H 4.721132 5.612710 4.929806 5.314160 6.369381 20 H 4.220475 4.890855 4.437402 5.314160 6.369381 21 H 4.230069 4.889751 4.792178 4.555782 6.063087 22 H 2.168084 2.474942 3.069892 2.697889 4.201263 23 H 2.151315 2.494137 2.469542 3.828995 4.600834 11 12 13 14 15 11 H 0.000000 12 H 1.579544 0.000000 13 H 2.888064 3.530572 0.000000 14 H 2.510884 3.617141 1.770391 0.000000 15 H 4.395098 4.848165 3.069892 2.474942 0.000000 16 H 4.770182 5.437446 2.469542 2.494137 1.754746 17 H 5.049539 5.049539 2.616417 3.785391 3.050728 18 C 6.339227 6.339227 4.238921 4.702618 2.750121 19 H 6.814286 7.016048 4.437402 4.890855 3.080382 20 H 7.016048 6.814286 4.929806 5.612710 3.764644 21 H 6.539526 6.539526 4.792178 4.889751 2.573741 22 H 4.848165 4.395098 4.043076 4.183809 2.651283 23 H 5.437446 4.770182 4.166189 4.972695 3.809433 16 17 18 19 20 16 H 0.000000 17 H 2.469271 0.000000 18 C 2.781651 2.142407 0.000000 19 H 2.579922 2.488424 1.092705 0.000000 20 H 3.778074 2.488424 1.092705 1.766614 0.000000 21 H 3.160582 3.063141 1.093999 1.767409 1.767409 22 H 3.809433 3.050728 2.750121 3.764644 3.080382 23 H 4.312116 2.469271 2.781651 3.778074 2.579922 21 22 23 21 H 0.000000 22 H 2.573741 0.000000 23 H 3.160582 1.754746 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001411 0.793885 1.259205 2 6 0 -0.667620 1.367860 0.000000 3 6 0 -0.001411 0.793885 -1.259205 4 6 0 -0.001411 -0.745940 -1.267022 5 6 0 0.655426 -1.234461 -0.000000 6 6 0 -0.001411 -0.745940 1.267022 7 1 0 0.529089 -1.120164 2.145927 8 1 0 -1.029074 -1.117035 1.305449 9 1 0 1.733017 -1.081022 0.000000 10 8 0 0.501068 -2.790776 -0.000000 11 1 0 0.904118 -3.199764 -0.789772 12 1 0 0.904118 -3.199764 0.789772 13 1 0 -1.029074 -1.117035 -1.305449 14 1 0 0.529089 -1.120164 -2.145927 15 1 0 1.028957 1.160758 -1.325642 16 1 0 -0.516768 1.144081 -2.156058 17 1 0 -1.716210 1.043819 -0.000000 18 6 0 -0.641554 2.897200 0.000000 19 1 0 -1.144083 3.298745 -0.883307 20 1 0 -1.144083 3.298745 0.883307 21 1 0 0.386520 3.271230 0.000000 22 1 0 1.028957 1.160758 1.325642 23 1 0 -0.516768 1.144081 2.156058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1360547 1.2771661 1.0450389 ********************************************************************** 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") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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Alpha occ. eigenvalues -- -19.28583 -10.28497 -10.19553 -10.19552 -10.18136 Alpha occ. eigenvalues -- -10.18092 -10.18086 -10.16034 -1.17538 -0.87265 Alpha occ. eigenvalues -- -0.79686 -0.77409 -0.70219 -0.68100 -0.62813 Alpha occ. eigenvalues -- -0.62749 -0.58835 -0.56850 -0.51813 -0.46800 Alpha occ. eigenvalues -- -0.46377 -0.45759 -0.43466 -0.42223 -0.41091 Alpha occ. eigenvalues -- -0.40294 -0.37275 -0.36994 -0.36842 -0.33971 Alpha occ. eigenvalues -- -0.33070 -0.32447 Alpha virt. eigenvalues -- -0.03469 -0.00384 0.01447 0.01491 0.02065 Alpha virt. eigenvalues -- 0.03785 0.04553 0.04996 0.05629 0.05757 Alpha virt. eigenvalues -- 0.06525 0.06559 0.08164 0.08510 0.09322 Alpha virt. eigenvalues -- 0.09359 0.09658 0.10668 0.10992 0.12822 Alpha virt. eigenvalues -- 0.13286 0.13506 0.14341 0.14903 0.15234 Alpha virt. eigenvalues -- 0.16014 0.16203 0.17617 0.17847 0.17880 Alpha virt. eigenvalues -- 0.18638 0.19000 0.19002 0.20508 0.20640 Alpha virt. eigenvalues -- 0.20769 0.22331 0.22364 0.23324 0.24032 Alpha virt. eigenvalues -- 0.24852 0.25393 0.25929 0.26506 0.27755 Alpha virt. eigenvalues -- 0.28022 0.28742 0.28901 0.29339 0.30645 Alpha virt. eigenvalues -- 0.30788 0.31608 0.32775 0.33648 0.37832 Alpha virt. eigenvalues -- 0.39421 0.39804 0.40735 0.41597 0.44082 Alpha virt. eigenvalues -- 0.45477 0.45675 0.47775 0.49241 0.50496 Alpha virt. eigenvalues -- 0.52590 0.53180 0.53246 0.54281 0.55316 Alpha virt. eigenvalues -- 0.55886 0.56763 0.57485 0.57613 0.61779 Alpha virt. eigenvalues -- 0.61818 0.62929 0.62966 0.63730 0.65685 Alpha virt. eigenvalues -- 0.66296 0.66737 0.67176 0.67647 0.69610 Alpha virt. eigenvalues -- 0.70328 0.71940 0.72949 0.73820 0.74218 Alpha virt. eigenvalues -- 0.74567 0.75465 0.81424 0.83473 0.83634 Alpha virt. eigenvalues -- 0.85359 0.87792 0.88539 0.90775 0.91148 Alpha virt. eigenvalues -- 0.91909 0.92440 0.96370 0.97974 0.98451 Alpha virt. eigenvalues -- 0.99408 1.02232 1.03786 1.06655 1.06811 Alpha virt. eigenvalues -- 1.11055 1.11351 1.15291 1.18072 1.20402 Alpha virt. eigenvalues -- 1.20858 1.23681 1.24518 1.25132 1.25842 Alpha virt. eigenvalues -- 1.26626 1.27473 1.29706 1.30905 1.31352 Alpha virt. eigenvalues -- 1.32873 1.35615 1.35644 1.37687 1.38110 Alpha virt. eigenvalues -- 1.39776 1.42438 1.44688 1.47394 1.48331 Alpha virt. eigenvalues -- 1.50252 1.51296 1.54623 1.54727 1.57250 Alpha virt. eigenvalues -- 1.63867 1.64198 1.69491 1.72909 1.74416 Alpha virt. eigenvalues -- 1.74815 1.78250 1.79105 1.83751 1.89610 Alpha virt. eigenvalues -- 1.90624 1.94534 1.95531 1.96269 1.99163 Alpha virt. eigenvalues -- 1.99788 2.03300 2.10537 2.12268 2.12740 Alpha virt. eigenvalues -- 2.13925 2.16636 2.19410 2.20377 2.22510 Alpha virt. eigenvalues -- 2.22826 2.26933 2.28133 2.29118 2.31070 Alpha virt. eigenvalues -- 2.33427 2.33557 2.33882 2.35327 2.36180 Alpha virt. eigenvalues -- 2.39979 2.40688 2.43941 2.45757 2.46402 Alpha virt. eigenvalues -- 2.49673 2.51542 2.56048 2.56278 2.57037 Alpha virt. eigenvalues -- 2.58631 2.66845 2.68324 2.69020 2.72480 Alpha virt. eigenvalues -- 2.74258 2.74325 2.81510 2.82556 2.82563 Alpha virt. eigenvalues -- 2.84376 2.85471 2.86029 2.86701 2.93450 Alpha virt. eigenvalues -- 2.94195 2.97719 2.99549 3.03253 3.03486 Alpha virt. eigenvalues -- 3.13350 3.21580 3.24071 3.26864 3.28292 Alpha virt. eigenvalues -- 3.30204 3.31893 3.31940 3.34944 3.35635 Alpha virt. eigenvalues -- 3.42465 3.43913 3.45354 3.48755 3.50041 Alpha virt. eigenvalues -- 3.52751 3.52936 3.55116 3.55299 3.57271 Alpha virt. eigenvalues -- 3.58238 3.60105 3.63781 3.64237 3.64924 Alpha virt. eigenvalues -- 3.66663 3.67079 3.71008 3.73618 3.73881 Alpha virt. eigenvalues -- 3.75827 3.76574 3.79304 3.80135 3.87554 Alpha virt. eigenvalues -- 3.91990 3.93382 4.01255 4.06040 4.14925 Alpha virt. eigenvalues -- 4.21888 4.25422 4.25913 4.26273 4.27473 Alpha virt. eigenvalues -- 4.27913 4.37812 4.38013 4.42523 4.49567 Alpha virt. eigenvalues -- 4.51857 4.55752 4.57304 5.02710 5.49980 Alpha virt. eigenvalues -- 5.72036 6.86986 6.93472 6.96644 7.11879 Alpha virt. eigenvalues -- 7.18631 23.81925 23.89271 23.93269 23.97855 Alpha virt. eigenvalues -- 23.98877 23.99634 24.13090 49.83693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562522 0.079670 -0.131673 0.178594 0.036081 -0.190255 2 C 0.079670 5.098267 0.079670 0.039015 0.001084 0.039015 3 C -0.131673 0.079670 5.562522 -0.190255 0.036081 0.178594 4 C 0.178594 0.039015 -0.190255 5.967581 -0.141566 -0.075102 5 C 0.036081 0.001084 0.036081 -0.141566 5.523665 -0.141566 6 C -0.190255 0.039015 0.178594 -0.075102 -0.141566 5.967581 7 H -0.016967 0.002178 -0.004288 0.007476 -0.042189 0.422807 8 H -0.068852 0.001064 0.004947 -0.030099 -0.026677 0.476039 9 H -0.010043 0.014826 -0.010043 -0.074062 0.524365 -0.074062 10 O -0.003724 0.009359 -0.003724 -0.051969 0.148939 -0.051969 11 H -0.004907 -0.001839 0.008110 -0.023599 0.025339 0.006006 12 H 0.008110 -0.001839 -0.004907 0.006006 0.025339 -0.023599 13 H 0.004947 0.001064 -0.068852 0.476039 -0.026677 -0.030099 14 H -0.004288 0.002178 -0.016967 0.422807 -0.042189 0.007476 15 H -0.023499 -0.046563 0.465166 -0.062398 0.010531 0.006542 16 H 0.015870 -0.038915 0.415648 -0.017812 -0.000461 -0.003026 17 H -0.058557 0.458588 -0.058557 -0.025671 0.024597 -0.025671 18 C -0.008664 0.117133 -0.008664 -0.064545 -0.000522 -0.064545 19 H 0.028889 -0.044592 -0.021312 0.001649 0.000547 -0.001492 20 H -0.021312 -0.044592 0.028889 -0.001492 0.000547 0.001649 21 H -0.025311 -0.014001 -0.025311 -0.004461 0.000522 -0.004461 22 H 0.465166 -0.046563 -0.023499 0.006542 0.010531 -0.062398 23 H 0.415648 -0.038915 0.015870 -0.003026 -0.000461 -0.017812 7 8 9 10 11 12 1 C -0.016967 -0.068852 -0.010043 -0.003724 -0.004907 0.008110 2 C 0.002178 0.001064 0.014826 0.009359 -0.001839 -0.001839 3 C -0.004288 0.004947 -0.010043 -0.003724 0.008110 -0.004907 4 C 0.007476 -0.030099 -0.074062 -0.051969 -0.023599 0.006006 5 C -0.042189 -0.026677 0.524365 0.148939 0.025339 0.025339 6 C 0.422807 0.476039 -0.074062 -0.051969 0.006006 -0.023599 7 H 0.539659 -0.037800 -0.006768 -0.004883 0.000041 0.005157 8 H -0.037800 0.517514 0.004904 0.000430 -0.000287 -0.000578 9 H -0.006768 0.004904 0.489751 -0.037318 -0.001626 -0.001626 10 O -0.004883 0.000430 -0.037318 7.541754 0.319194 0.319194 11 H 0.000041 -0.000287 -0.001626 0.319194 0.316078 -0.017798 12 H 0.005157 -0.000578 -0.001626 0.319194 -0.017798 0.316078 13 H -0.000130 0.000238 0.004904 0.000430 -0.000578 -0.000287 14 H -0.000215 -0.000130 -0.006768 -0.004883 0.005157 0.000041 15 H -0.000021 -0.000330 -0.000723 -0.000030 -0.000041 0.000009 16 H 0.000113 -0.000085 0.000018 -0.000560 0.000020 0.000015 17 H 0.000056 0.000096 -0.000514 -0.000413 0.000011 0.000011 18 C -0.000696 0.000811 0.002819 -0.000365 -0.000082 -0.000082 19 H 0.000014 -0.000015 0.000005 -0.000007 0.000000 0.000000 20 H -0.000028 0.000017 0.000005 -0.000007 0.000000 0.000000 21 H 0.000025 0.000003 -0.000041 -0.000009 0.000001 0.000001 22 H -0.006041 0.005591 -0.000723 -0.000030 0.000009 -0.000041 23 H -0.004970 -0.006396 0.000018 -0.000560 0.000015 0.000020 13 14 15 16 17 18 1 C 0.004947 -0.004288 -0.023499 0.015870 -0.058557 -0.008664 2 C 0.001064 0.002178 -0.046563 -0.038915 0.458588 0.117133 3 C -0.068852 -0.016967 0.465166 0.415648 -0.058557 -0.008664 4 C 0.476039 0.422807 -0.062398 -0.017812 -0.025671 -0.064545 5 C -0.026677 -0.042189 0.010531 -0.000461 0.024597 -0.000522 6 C -0.030099 0.007476 0.006542 -0.003026 -0.025671 -0.064545 7 H -0.000130 -0.000215 -0.000021 0.000113 0.000056 -0.000696 8 H 0.000238 -0.000130 -0.000330 -0.000085 0.000096 0.000811 9 H 0.004904 -0.006768 -0.000723 0.000018 -0.000514 0.002819 10 O 0.000430 -0.004883 -0.000030 -0.000560 -0.000413 -0.000365 11 H -0.000578 0.005157 -0.000041 0.000020 0.000011 -0.000082 12 H -0.000287 0.000041 0.000009 0.000015 0.000011 -0.000082 13 H 0.517514 -0.037800 0.005591 -0.006396 0.000096 0.000811 14 H -0.037800 0.539659 -0.006041 -0.004970 0.000056 -0.000696 15 H 0.005591 -0.006041 0.547879 -0.035385 0.007172 -0.002936 16 H -0.006396 -0.004970 -0.035385 0.565752 -0.007459 -0.012473 17 H 0.000096 0.000056 0.007172 -0.007459 0.612427 -0.004828 18 C 0.000811 -0.000696 -0.002936 -0.012473 -0.004828 5.402227 19 H 0.000017 -0.000028 -0.000308 0.004085 -0.007256 0.410745 20 H -0.000015 0.000014 -0.000353 -0.000173 -0.007256 0.410745 21 H 0.000003 0.000025 0.003823 -0.000242 0.007512 0.442995 22 H -0.000330 -0.000021 0.000945 -0.000170 0.007172 -0.002936 23 H -0.000085 0.000113 -0.000170 -0.000284 -0.007459 -0.012473 19 20 21 22 23 1 C 0.028889 -0.021312 -0.025311 0.465166 0.415648 2 C -0.044592 -0.044592 -0.014001 -0.046563 -0.038915 3 C -0.021312 0.028889 -0.025311 -0.023499 0.015870 4 C 0.001649 -0.001492 -0.004461 0.006542 -0.003026 5 C 0.000547 0.000547 0.000522 0.010531 -0.000461 6 C -0.001492 0.001649 -0.004461 -0.062398 -0.017812 7 H 0.000014 -0.000028 0.000025 -0.006041 -0.004970 8 H -0.000015 0.000017 0.000003 0.005591 -0.006396 9 H 0.000005 0.000005 -0.000041 -0.000723 0.000018 10 O -0.000007 -0.000007 -0.000009 -0.000030 -0.000560 11 H 0.000000 0.000000 0.000001 0.000009 0.000015 12 H 0.000000 0.000000 0.000001 -0.000041 0.000020 13 H 0.000017 -0.000015 0.000003 -0.000330 -0.000085 14 H -0.000028 0.000014 0.000025 -0.000021 0.000113 15 H -0.000308 -0.000353 0.003823 0.000945 -0.000170 16 H 0.004085 -0.000173 -0.000242 -0.000170 -0.000284 17 H -0.007256 -0.007256 0.007512 0.007172 -0.007459 18 C 0.410745 0.410745 0.442995 -0.002936 -0.012473 19 H 0.559283 -0.025567 -0.031969 -0.000353 -0.000173 20 H -0.025567 0.559283 -0.031969 -0.000308 0.004085 21 H -0.031969 -0.031969 0.547285 0.003823 -0.000242 22 H -0.000353 -0.000308 0.003823 0.547879 -0.035385 23 H -0.000173 0.004085 -0.000242 -0.035385 0.565752 Mulliken charges: 1 1 C -0.227446 2 C 0.334704 3 C -0.227446 4 C -0.339654 5 C 0.054142 6 C -0.339654 7 H 0.147470 8 H 0.159597 9 H 0.182699 10 O -0.178848 11 H 0.370776 12 H 0.370776 13 H 0.159597 14 H 0.147470 15 H 0.131141 16 H 0.126891 17 H 0.085850 18 C -0.603780 19 H 0.127839 20 H 0.127839 21 H 0.132001 22 H 0.131141 23 H 0.126891 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030587 2 C 0.420554 3 C 0.030587 4 C -0.032586 5 C 0.236841 6 C -0.032586 10 O 0.562704 18 C -0.216100 Electronic spatial extent (au): = 1168.1359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7920 Y= -9.8193 Z= 0.0000 Tot= 10.5260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7460 YY= -18.7414 ZZ= -43.9828 XY= -11.7132 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9226 YY= 17.0820 ZZ= -8.1594 XY= -11.7132 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4257 YYY= -125.5981 ZZZ= 0.0000 XYY= 37.1271 XXY= -18.6390 XXZ= -0.0000 XZZ= 3.7212 YZZ= -18.0723 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.3016 YYYY= -661.9835 ZZZZ= -350.0534 XXXY= 89.7994 XXXZ= -0.0000 YYYX= -17.3386 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -153.9150 XXZZ= -82.8256 YYZZ= -188.3944 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 18.1168 N-N= 4.186016193225D+02 E-N=-1.641124663463D+03 KE= 3.492560302170D+02 Symmetry A' KE= 2.616990069805D+02 Symmetry A" KE= 8.755702323652D+01 B after Tr= 0.007505 0.013477 -0.005163 Rot= 1.000000 -0.000358 -0.000000 -0.000520 Ang= -0.07 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 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 O,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 C,2,B17,1,A16,6,D15,0 H,18,B18,2,A17,1,D16,0 H,18,B19,2,A18,1,D17,0 H,18,B20,2,A19,1,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53586427 B2=1.53586427 B3=1.53984447 B4=1.50845392 B5=1.53984447 B6=1.09267852 B7=1.09328867 B8=1.08846089 B9=1.56395056 B10=0.97645274 B11=0.97645274 B12=1.09328867 B13=1.09267852 B14=1.09574959 B15=1.09205134 B16=1.09751664 B17=1.52956171 B18=1.09270545 B19=1.09270545 B20=1.09399941 B21=1.09574959 B22=1.09205134 A1=110.14299917 A2=112.20196867 A3=108.6379505 A4=112.20196867 A5=110.27718766 A6=109.85274254 A7=112.67076895 A8=106.21830348 A9=112.09024807 A10=112.09024807 A11=109.85274254 A12=110.27718766 A13=109.41879525 A14=110.4124811 A15=107.70352692 A16=111.48567861 A17=111.07484866 A18=111.07484866 A19=110.96865609 A20=109.41879525 A21=110.4124811 D1=54.91106191 D2=-55.29446239 D3=-54.91106191 D4=176.76720811 D5=-64.09922551 D6=72.41568103 D7=-174.62294113 D8=-179.78026417 D9=-58.18676856 D10=64.09922551 D11=-176.76720811 D12=-66.88908764 D13=176.01805229 D14=62.28842736 D15=-179.21937241 D16=-178.2582648 D17=-58.19220679 D18=61.7747642 D19=66.88908764 D20=-176.01805229 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\0 5-Feb-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity\\C7H15O(+1) protonated trans 4-methycyclohexanol is omer 2 Cs\\1,1\C,0.0129286132,-0.0012225968,-0.0085108281\C,0.00211341 54,0.0041089303,1.5273061068\C,1.4402600941,-0.0012225965,2.0663652467 \C,2.2785619785,1.1592375499,1.499176396\C,2.2328504464,1.0956653162,- 0.0072439462\C,0.8423690257,1.1592375496,-0.5885813787\H,0.8762871975, 1.0925684247,-1.6786965687\H,0.3834710145,2.1143866471,-0.3195406116\H ,2.8188390416,0.2717307964,-0.4103523435\O,2.9798101809,2.3700116461,- 0.5210862703\H,3.8991578029,2.4133145006,-0.1949194955\H,3.0039367459, 2.4133145004,-1.4962799557\H,1.8632209563,2.1143866474,1.8315348686\H, 3.3087344699,1.0925684252,1.8572911931\H,1.9189987733,-0.9549674236,1. 8176742022\H,1.4389284336,0.0736016053,3.1558493886\H,-0.4734802799,0. 9375517598,1.8544725633\C,-0.8098951267,-1.1655825603,2.0858962652\H,- 0.8387465491,-1.1378886633,3.1778696329\H,-1.8399912376,-1.1378886635, 1.7223852713\H,-0.3741100939,-2.1232135477,1.7861146524\H,0.4163596857 ,-0.954967424,-0.3666746569\H,-1.0050026501,0.0736016048,-0.3968321024 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-350.9311059\RMSD=3.043e-09\R MSF=3.658e-05\Dipole=3.0183825,1.9308268,-2.0763806\Quadrupole=5.07468 46,-4.2805383,-0.7941463,8.8656718,-7.6640272,-6.0987992\PG=CS [SG(C3H 3O1),X(C4H12)]\\@ The archive entry for this job was punched. ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 1 hours 6 minutes 42.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 38.4 seconds. File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:02:09 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" ----------------------------------------------------------- C7H15O(+1) protonated trans 4-methycyclohexanol isomer 2 Cs ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0129286132,-0.0012225968,-0.0085108281 C,0,0.0021134154,0.0041089303,1.5273061068 C,0,1.4402600941,-0.0012225965,2.0663652467 C,0,2.2785619785,1.1592375499,1.499176396 C,0,2.2328504464,1.0956653162,-0.0072439462 C,0,0.8423690257,1.1592375496,-0.5885813787 H,0,0.8762871975,1.0925684247,-1.6786965687 H,0,0.3834710145,2.1143866471,-0.3195406116 H,0,2.8188390416,0.2717307964,-0.4103523435 O,0,2.9798101809,2.3700116461,-0.5210862703 H,0,3.8991578029,2.4133145006,-0.1949194955 H,0,3.0039367459,2.4133145004,-1.4962799557 H,0,1.8632209563,2.1143866474,1.8315348686 H,0,3.3087344699,1.0925684252,1.8572911931 H,0,1.9189987733,-0.9549674236,1.8176742022 H,0,1.4389284336,0.0736016053,3.1558493886 H,0,-0.4734802799,0.9375517598,1.8544725633 C,0,-0.8098951267,-1.1655825603,2.0858962652 H,0,-0.8387465491,-1.1378886633,3.1778696329 H,0,-1.8399912376,-1.1378886635,1.7223852713 H,0,-0.3741100939,-2.1232135477,1.7861146524 H,0,0.4163596857,-0.954967424,-0.3666746569 H,0,-1.0050026501,0.0736016048,-0.3968321024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5398 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5296 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5398 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0921 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5085 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5085 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.564 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9765 calculate D2E/DX2 analytically ! ! R20 R(10,12) 0.9765 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0927 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0927 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.202 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.4188 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.4125 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.5423 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.4516 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.6543 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.143 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 107.7035 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 111.4857 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 107.7035 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 111.4857 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 108.149 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.202 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.4188 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.4125 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 109.5423 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.4516 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 106.6543 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.638 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.8527 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 110.2772 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 109.2018 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 110.6891 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 108.1702 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.2692 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 112.6708 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 106.2183 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 112.6708 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 106.2183 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 103.7681 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 108.638 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.2772 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.8527 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.6891 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.2018 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 108.1702 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 112.0902 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 112.0902 calculate D2E/DX2 analytically ! ! A39 A(11,10,12) 107.9611 calculate D2E/DX2 analytically ! ! A40 A(2,18,19) 111.0748 calculate D2E/DX2 analytically ! ! A41 A(2,18,20) 111.0748 calculate D2E/DX2 analytically ! ! A42 A(2,18,21) 110.9687 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 107.8734 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 107.851 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 107.851 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.9111 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 62.2884 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -179.2194 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 66.8891 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,17) -175.9114 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,18) -57.4192 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -176.0181 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,17) -58.8186 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,18) 59.6736 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.2945 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.7672 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.0992 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -66.4351 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 55.0376 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 174.1712 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 177.523 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -61.0043 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 58.1293 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.9111 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -66.8891 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 176.0181 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -62.2884 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 175.9114 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 58.8186 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 179.2194 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) 57.4192 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -59.6736 calculate D2E/DX2 analytically ! ! D28 D(1,2,18,19) -178.2583 calculate D2E/DX2 analytically ! ! D29 D(1,2,18,20) -58.1922 calculate D2E/DX2 analytically ! ! D30 D(1,2,18,21) 61.7748 calculate D2E/DX2 analytically ! ! D31 D(3,2,18,19) 58.1922 calculate D2E/DX2 analytically ! ! D32 D(3,2,18,20) 178.2583 calculate D2E/DX2 analytically ! ! D33 D(3,2,18,21) -61.7748 calculate D2E/DX2 analytically ! ! D34 D(17,2,18,19) -60.033 calculate D2E/DX2 analytically ! ! D35 D(17,2,18,20) 60.033 calculate D2E/DX2 analytically ! ! D36 D(17,2,18,21) -180.0 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -55.2945 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,13) 64.0992 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,14) -176.7672 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,5) 66.4351 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,13) -174.1712 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,14) -55.0376 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,5) -177.523 calculate D2E/DX2 analytically ! ! D44 D(16,3,4,13) -58.1293 calculate D2E/DX2 analytically ! ! D45 D(16,3,4,14) 61.0043 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 57.8653 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -72.4157 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,10) 174.6229 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,6) -61.9349 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,9) 167.7842 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,10) 54.8228 calculate D2E/DX2 analytically ! ! D52 D(14,4,5,6) 179.0854 calculate D2E/DX2 analytically ! ! D53 D(14,4,5,9) 48.8044 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,10) -64.1569 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -57.8653 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -179.0854 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 61.9349 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 72.4157 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -48.8044 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -167.7842 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) -174.6229 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,7) 64.1569 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,8) -54.8228 calculate D2E/DX2 analytically ! ! D64 D(4,5,10,11) 58.1868 calculate D2E/DX2 analytically ! ! D65 D(4,5,10,12) 179.7803 calculate D2E/DX2 analytically ! ! D66 D(6,5,10,11) -179.7803 calculate D2E/DX2 analytically ! ! D67 D(6,5,10,12) -58.1868 calculate D2E/DX2 analytically ! ! D68 D(9,5,10,11) -60.7967 calculate D2E/DX2 analytically ! ! D69 D(9,5,10,12) 60.7967 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 0.012929 -0.001223 -0.008511 2 6 0 0.002113 0.004109 1.527306 3 6 0 1.440260 -0.001223 2.066365 4 6 0 2.278562 1.159238 1.499176 5 6 0 2.232850 1.095665 -0.007244 6 6 0 0.842369 1.159238 -0.588581 7 1 0 0.876287 1.092568 -1.678697 8 1 0 0.383471 2.114387 -0.319541 9 1 0 2.818839 0.271731 -0.410352 10 8 0 2.979810 2.370012 -0.521086 11 1 0 3.899158 2.413315 -0.194919 12 1 0 3.003937 2.413315 -1.496280 13 1 0 1.863221 2.114387 1.831535 14 1 0 3.308734 1.092568 1.857291 15 1 0 1.918999 -0.954967 1.817674 16 1 0 1.438928 0.073602 3.155849 17 1 0 -0.473480 0.937552 1.854473 18 6 0 -0.809895 -1.165583 2.085896 19 1 0 -0.838747 -1.137889 3.177870 20 1 0 -1.839991 -1.137889 1.722385 21 1 0 -0.374110 -2.123214 1.786115 22 1 0 0.416360 -0.954967 -0.366675 23 1 0 -1.005003 0.073602 -0.396832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535864 0.000000 3 C 2.518409 1.535864 0.000000 4 C 2.958527 2.552906 1.539844 0.000000 5 C 2.476130 2.919337 2.476130 1.508454 0.000000 6 C 1.539844 2.552906 2.958527 2.534045 1.508454 7 H 2.175152 3.496767 3.942072 3.474147 2.152679 8 H 2.170217 2.830115 3.359338 2.794890 2.134368 9 H 2.847651 3.429298 2.847651 2.173906 1.088461 10 O 3.832476 4.319732 3.832476 2.457475 1.563951 11 H 4.579030 4.894618 4.121841 2.658759 2.132604 12 H 4.121841 4.894618 4.579030 3.327407 2.132604 13 H 3.359338 2.830115 2.170217 1.093289 2.134368 14 H 3.942072 3.496767 2.175152 1.092679 2.152679 15 H 2.806721 2.163005 1.095750 2.168084 2.762956 16 H 3.471635 2.172883 1.092051 2.151315 3.417614 17 H 2.142101 1.097517 2.142101 2.783724 3.288649 18 C 2.533637 1.529562 2.533637 3.909936 4.330448 19 H 3.488607 2.176135 2.778727 4.220475 4.956654 20 H 2.778727 2.176135 3.488607 4.721132 4.956654 21 H 2.805945 2.175782 2.805945 4.230069 4.513708 22 H 1.095750 2.163005 2.806721 3.379210 2.762956 23 H 1.092051 2.172883 3.471635 3.944014 3.417614 6 7 8 9 10 6 C 0.000000 7 H 1.092679 0.000000 8 H 1.093289 1.770391 0.000000 9 H 2.173906 2.460890 3.055265 0.000000 10 O 2.457475 2.719693 2.616666 2.107358 0.000000 11 H 3.327407 3.617141 3.530572 2.408294 0.976453 12 H 2.658759 2.510884 2.888064 2.408294 0.976453 13 H 2.794890 3.786803 2.610897 3.055265 2.616666 14 H 3.474147 4.291854 3.786803 2.460890 2.719693 15 H 3.379210 4.183809 4.043076 2.697889 4.201263 16 H 3.944014 4.972695 4.166189 3.828995 4.600834 17 H 2.783724 3.785391 2.616417 4.051187 4.429496 18 C 3.909936 4.702618 4.238921 4.633016 5.801608 19 H 4.721132 5.612710 4.929806 5.314160 6.369381 20 H 4.220475 4.890855 4.437402 5.314160 6.369381 21 H 4.230069 4.889751 4.792178 4.555782 6.063087 22 H 2.168084 2.474942 3.069892 2.697889 4.201263 23 H 2.151315 2.494137 2.469542 3.828995 4.600834 11 12 13 14 15 11 H 0.000000 12 H 1.579544 0.000000 13 H 2.888064 3.530572 0.000000 14 H 2.510884 3.617141 1.770391 0.000000 15 H 4.395098 4.848165 3.069892 2.474942 0.000000 16 H 4.770182 5.437446 2.469542 2.494137 1.754746 17 H 5.049539 5.049539 2.616417 3.785391 3.050728 18 C 6.339227 6.339227 4.238921 4.702618 2.750121 19 H 6.814286 7.016048 4.437402 4.890855 3.080382 20 H 7.016048 6.814286 4.929806 5.612710 3.764644 21 H 6.539526 6.539526 4.792178 4.889751 2.573741 22 H 4.848165 4.395098 4.043076 4.183809 2.651283 23 H 5.437446 4.770182 4.166189 4.972695 3.809433 16 17 18 19 20 16 H 0.000000 17 H 2.469271 0.000000 18 C 2.781651 2.142407 0.000000 19 H 2.579922 2.488424 1.092705 0.000000 20 H 3.778074 2.488424 1.092705 1.766614 0.000000 21 H 3.160582 3.063141 1.093999 1.767409 1.767409 22 H 3.809433 3.050728 2.750121 3.764644 3.080382 23 H 4.312116 2.469271 2.781651 3.778074 2.579922 21 22 23 21 H 0.000000 22 H 2.573741 0.000000 23 H 3.160582 1.754746 0.000000 Stoichiometry C7H15O(1+) Framework group CS[SG(C3H3O),X(C4H12)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001411 0.793885 1.259205 2 6 0 -0.667620 1.367860 -0.000000 3 6 0 -0.001411 0.793885 -1.259205 4 6 0 -0.001411 -0.745940 -1.267022 5 6 0 0.655426 -1.234461 0.000000 6 6 0 -0.001411 -0.745940 1.267022 7 1 0 0.529089 -1.120164 2.145927 8 1 0 -1.029074 -1.117035 1.305449 9 1 0 1.733017 -1.081022 0.000000 10 8 0 0.501068 -2.790776 0.000000 11 1 0 0.904118 -3.199764 -0.789772 12 1 0 0.904118 -3.199764 0.789772 13 1 0 -1.029074 -1.117035 -1.305449 14 1 0 0.529089 -1.120164 -2.145927 15 1 0 1.028957 1.160758 -1.325642 16 1 0 -0.516768 1.144081 -2.156058 17 1 0 -1.716210 1.043819 -0.000000 18 6 0 -0.641554 2.897200 -0.000000 19 1 0 -1.144083 3.298745 -0.883307 20 1 0 -1.144083 3.298745 0.883307 21 1 0 0.386520 3.271230 -0.000000 22 1 0 1.028957 1.160758 1.325642 23 1 0 -0.516768 1.144081 2.156058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1360547 1.2771661 1.0450389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 193 symmetry adapted cartesian basis functions of A' symmetry. There are 129 symmetry adapted cartesian basis functions of A" symmetry. There are 181 symmetry adapted basis functions of A' symmetry. There are 125 symmetry adapted basis functions of A" symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 418.6016193225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 15 SFac= 2.35D+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= 23. 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= 306 RedAO= T EigKep= 1.16D-05 NBF= 181 125 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 181 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/566854/Gau-1183.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6986028. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1137 660. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 330. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1323 343. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.931105874 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.72108223D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 1.83D-14 2.08D-09 XBig12= 5.75D+01 2.05D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.83D-14 2.08D-09 XBig12= 2.69D+00 2.44D-01. 48 vectors produced by pass 2 Test12= 1.83D-14 2.08D-09 XBig12= 5.27D-02 2.98D-02. 48 vectors produced by pass 3 Test12= 1.83D-14 2.08D-09 XBig12= 1.43D-04 1.76D-03. 48 vectors produced by pass 4 Test12= 1.83D-14 2.08D-09 XBig12= 4.25D-07 6.24D-05. 41 vectors produced by pass 5 Test12= 1.83D-14 2.08D-09 XBig12= 5.91D-10 2.31D-06. 11 vectors produced by pass 6 Test12= 1.83D-14 2.08D-09 XBig12= 7.06D-13 9.90D-08. 3 vectors produced by pass 7 Test12= 1.83D-14 2.08D-09 XBig12= 1.08D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 295 with 48 vectors. Isotropic polarizability for W= 0.000000 109.03 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") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (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 -- -19.28583 -10.28497 -10.19553 -10.19552 -10.18136 Alpha occ. eigenvalues -- -10.18092 -10.18086 -10.16034 -1.17538 -0.87265 Alpha occ. eigenvalues -- -0.79686 -0.77409 -0.70219 -0.68100 -0.62813 Alpha occ. eigenvalues -- -0.62749 -0.58835 -0.56850 -0.51813 -0.46800 Alpha occ. eigenvalues -- -0.46377 -0.45759 -0.43466 -0.42223 -0.41091 Alpha occ. eigenvalues -- -0.40294 -0.37275 -0.36994 -0.36842 -0.33971 Alpha occ. eigenvalues -- -0.33070 -0.32447 Alpha virt. eigenvalues -- -0.03469 -0.00384 0.01447 0.01491 0.02065 Alpha virt. eigenvalues -- 0.03785 0.04553 0.04996 0.05629 0.05757 Alpha virt. eigenvalues -- 0.06525 0.06559 0.08164 0.08510 0.09322 Alpha virt. eigenvalues -- 0.09359 0.09658 0.10668 0.10992 0.12822 Alpha virt. eigenvalues -- 0.13286 0.13506 0.14341 0.14903 0.15234 Alpha virt. eigenvalues -- 0.16014 0.16203 0.17617 0.17847 0.17880 Alpha virt. eigenvalues -- 0.18638 0.19000 0.19002 0.20508 0.20640 Alpha virt. eigenvalues -- 0.20769 0.22331 0.22364 0.23324 0.24032 Alpha virt. eigenvalues -- 0.24852 0.25393 0.25929 0.26506 0.27755 Alpha virt. eigenvalues -- 0.28022 0.28742 0.28901 0.29339 0.30645 Alpha virt. eigenvalues -- 0.30788 0.31608 0.32775 0.33648 0.37832 Alpha virt. eigenvalues -- 0.39421 0.39804 0.40735 0.41597 0.44082 Alpha virt. eigenvalues -- 0.45477 0.45675 0.47775 0.49241 0.50496 Alpha virt. eigenvalues -- 0.52590 0.53180 0.53246 0.54281 0.55316 Alpha virt. eigenvalues -- 0.55886 0.56763 0.57485 0.57613 0.61779 Alpha virt. eigenvalues -- 0.61818 0.62929 0.62966 0.63730 0.65685 Alpha virt. eigenvalues -- 0.66296 0.66737 0.67176 0.67647 0.69610 Alpha virt. eigenvalues -- 0.70328 0.71940 0.72949 0.73820 0.74218 Alpha virt. eigenvalues -- 0.74567 0.75465 0.81424 0.83473 0.83634 Alpha virt. eigenvalues -- 0.85359 0.87792 0.88539 0.90775 0.91148 Alpha virt. eigenvalues -- 0.91909 0.92440 0.96370 0.97974 0.98451 Alpha virt. eigenvalues -- 0.99408 1.02232 1.03786 1.06655 1.06811 Alpha virt. eigenvalues -- 1.11055 1.11351 1.15291 1.18072 1.20402 Alpha virt. eigenvalues -- 1.20858 1.23681 1.24518 1.25132 1.25842 Alpha virt. eigenvalues -- 1.26626 1.27473 1.29706 1.30905 1.31352 Alpha virt. eigenvalues -- 1.32873 1.35615 1.35644 1.37687 1.38110 Alpha virt. eigenvalues -- 1.39776 1.42438 1.44688 1.47394 1.48331 Alpha virt. eigenvalues -- 1.50252 1.51296 1.54623 1.54727 1.57250 Alpha virt. eigenvalues -- 1.63867 1.64198 1.69491 1.72909 1.74416 Alpha virt. eigenvalues -- 1.74815 1.78250 1.79105 1.83751 1.89610 Alpha virt. eigenvalues -- 1.90624 1.94534 1.95531 1.96269 1.99163 Alpha virt. eigenvalues -- 1.99788 2.03300 2.10537 2.12268 2.12740 Alpha virt. eigenvalues -- 2.13925 2.16636 2.19410 2.20377 2.22510 Alpha virt. eigenvalues -- 2.22826 2.26933 2.28133 2.29118 2.31070 Alpha virt. eigenvalues -- 2.33427 2.33557 2.33882 2.35327 2.36180 Alpha virt. eigenvalues -- 2.39979 2.40688 2.43941 2.45757 2.46402 Alpha virt. eigenvalues -- 2.49673 2.51542 2.56048 2.56278 2.57037 Alpha virt. eigenvalues -- 2.58631 2.66845 2.68324 2.69020 2.72480 Alpha virt. eigenvalues -- 2.74258 2.74325 2.81510 2.82556 2.82563 Alpha virt. eigenvalues -- 2.84376 2.85471 2.86029 2.86701 2.93450 Alpha virt. eigenvalues -- 2.94195 2.97719 2.99549 3.03253 3.03486 Alpha virt. eigenvalues -- 3.13350 3.21580 3.24071 3.26864 3.28292 Alpha virt. eigenvalues -- 3.30204 3.31893 3.31940 3.34944 3.35635 Alpha virt. eigenvalues -- 3.42465 3.43913 3.45354 3.48755 3.50041 Alpha virt. eigenvalues -- 3.52751 3.52936 3.55116 3.55299 3.57271 Alpha virt. eigenvalues -- 3.58238 3.60105 3.63781 3.64237 3.64924 Alpha virt. eigenvalues -- 3.66663 3.67079 3.71008 3.73618 3.73881 Alpha virt. eigenvalues -- 3.75827 3.76574 3.79304 3.80135 3.87554 Alpha virt. eigenvalues -- 3.91990 3.93382 4.01255 4.06040 4.14925 Alpha virt. eigenvalues -- 4.21888 4.25422 4.25913 4.26273 4.27473 Alpha virt. eigenvalues -- 4.27913 4.37812 4.38013 4.42523 4.49567 Alpha virt. eigenvalues -- 4.51857 4.55752 4.57304 5.02710 5.49980 Alpha virt. eigenvalues -- 5.72036 6.86986 6.93472 6.96644 7.11879 Alpha virt. eigenvalues -- 7.18631 23.81925 23.89271 23.93269 23.97855 Alpha virt. eigenvalues -- 23.98877 23.99634 24.13090 49.83693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562522 0.079670 -0.131673 0.178594 0.036081 -0.190255 2 C 0.079670 5.098267 0.079670 0.039015 0.001084 0.039015 3 C -0.131673 0.079670 5.562522 -0.190255 0.036081 0.178594 4 C 0.178594 0.039015 -0.190255 5.967580 -0.141566 -0.075103 5 C 0.036081 0.001084 0.036081 -0.141566 5.523665 -0.141566 6 C -0.190255 0.039015 0.178594 -0.075103 -0.141566 5.967580 7 H -0.016967 0.002178 -0.004288 0.007476 -0.042189 0.422808 8 H -0.068852 0.001064 0.004947 -0.030099 -0.026677 0.476039 9 H -0.010043 0.014826 -0.010043 -0.074062 0.524365 -0.074062 10 O -0.003724 0.009359 -0.003724 -0.051969 0.148939 -0.051969 11 H -0.004907 -0.001839 0.008110 -0.023599 0.025339 0.006006 12 H 0.008110 -0.001839 -0.004907 0.006006 0.025339 -0.023599 13 H 0.004947 0.001064 -0.068852 0.476039 -0.026677 -0.030099 14 H -0.004288 0.002178 -0.016967 0.422808 -0.042189 0.007476 15 H -0.023499 -0.046563 0.465166 -0.062398 0.010531 0.006542 16 H 0.015870 -0.038915 0.415648 -0.017812 -0.000461 -0.003026 17 H -0.058557 0.458588 -0.058557 -0.025671 0.024597 -0.025671 18 C -0.008664 0.117133 -0.008664 -0.064545 -0.000522 -0.064545 19 H 0.028889 -0.044592 -0.021312 0.001649 0.000547 -0.001492 20 H -0.021312 -0.044592 0.028889 -0.001492 0.000547 0.001649 21 H -0.025311 -0.014001 -0.025311 -0.004461 0.000522 -0.004461 22 H 0.465166 -0.046563 -0.023499 0.006542 0.010531 -0.062398 23 H 0.415648 -0.038915 0.015870 -0.003026 -0.000461 -0.017812 7 8 9 10 11 12 1 C -0.016967 -0.068852 -0.010043 -0.003724 -0.004907 0.008110 2 C 0.002178 0.001064 0.014826 0.009359 -0.001839 -0.001839 3 C -0.004288 0.004947 -0.010043 -0.003724 0.008110 -0.004907 4 C 0.007476 -0.030099 -0.074062 -0.051969 -0.023599 0.006006 5 C -0.042189 -0.026677 0.524365 0.148939 0.025339 0.025339 6 C 0.422808 0.476039 -0.074062 -0.051969 0.006006 -0.023599 7 H 0.539659 -0.037800 -0.006768 -0.004883 0.000041 0.005157 8 H -0.037800 0.517514 0.004904 0.000430 -0.000287 -0.000578 9 H -0.006768 0.004904 0.489751 -0.037318 -0.001626 -0.001626 10 O -0.004883 0.000430 -0.037318 7.541754 0.319194 0.319194 11 H 0.000041 -0.000287 -0.001626 0.319194 0.316078 -0.017798 12 H 0.005157 -0.000578 -0.001626 0.319194 -0.017798 0.316078 13 H -0.000130 0.000238 0.004904 0.000430 -0.000578 -0.000287 14 H -0.000215 -0.000130 -0.006768 -0.004883 0.005157 0.000041 15 H -0.000021 -0.000330 -0.000723 -0.000030 -0.000041 0.000009 16 H 0.000113 -0.000085 0.000018 -0.000560 0.000020 0.000015 17 H 0.000056 0.000096 -0.000514 -0.000413 0.000011 0.000011 18 C -0.000696 0.000811 0.002819 -0.000365 -0.000082 -0.000082 19 H 0.000014 -0.000015 0.000005 -0.000007 0.000000 0.000000 20 H -0.000028 0.000017 0.000005 -0.000007 0.000000 0.000000 21 H 0.000025 0.000003 -0.000041 -0.000009 0.000001 0.000001 22 H -0.006041 0.005591 -0.000723 -0.000030 0.000009 -0.000041 23 H -0.004970 -0.006396 0.000018 -0.000560 0.000015 0.000020 13 14 15 16 17 18 1 C 0.004947 -0.004288 -0.023499 0.015870 -0.058557 -0.008664 2 C 0.001064 0.002178 -0.046563 -0.038915 0.458588 0.117133 3 C -0.068852 -0.016967 0.465166 0.415648 -0.058557 -0.008664 4 C 0.476039 0.422808 -0.062398 -0.017812 -0.025671 -0.064545 5 C -0.026677 -0.042189 0.010531 -0.000461 0.024597 -0.000522 6 C -0.030099 0.007476 0.006542 -0.003026 -0.025671 -0.064545 7 H -0.000130 -0.000215 -0.000021 0.000113 0.000056 -0.000696 8 H 0.000238 -0.000130 -0.000330 -0.000085 0.000096 0.000811 9 H 0.004904 -0.006768 -0.000723 0.000018 -0.000514 0.002819 10 O 0.000430 -0.004883 -0.000030 -0.000560 -0.000413 -0.000365 11 H -0.000578 0.005157 -0.000041 0.000020 0.000011 -0.000082 12 H -0.000287 0.000041 0.000009 0.000015 0.000011 -0.000082 13 H 0.517514 -0.037800 0.005591 -0.006396 0.000096 0.000811 14 H -0.037800 0.539659 -0.006041 -0.004970 0.000056 -0.000696 15 H 0.005591 -0.006041 0.547879 -0.035385 0.007172 -0.002936 16 H -0.006396 -0.004970 -0.035385 0.565752 -0.007459 -0.012473 17 H 0.000096 0.000056 0.007172 -0.007459 0.612427 -0.004828 18 C 0.000811 -0.000696 -0.002936 -0.012473 -0.004828 5.402228 19 H 0.000017 -0.000028 -0.000308 0.004085 -0.007256 0.410745 20 H -0.000015 0.000014 -0.000353 -0.000173 -0.007256 0.410745 21 H 0.000003 0.000025 0.003823 -0.000242 0.007512 0.442995 22 H -0.000330 -0.000021 0.000945 -0.000170 0.007172 -0.002936 23 H -0.000085 0.000113 -0.000170 -0.000284 -0.007459 -0.012473 19 20 21 22 23 1 C 0.028889 -0.021312 -0.025311 0.465166 0.415648 2 C -0.044592 -0.044592 -0.014001 -0.046563 -0.038915 3 C -0.021312 0.028889 -0.025311 -0.023499 0.015870 4 C 0.001649 -0.001492 -0.004461 0.006542 -0.003026 5 C 0.000547 0.000547 0.000522 0.010531 -0.000461 6 C -0.001492 0.001649 -0.004461 -0.062398 -0.017812 7 H 0.000014 -0.000028 0.000025 -0.006041 -0.004970 8 H -0.000015 0.000017 0.000003 0.005591 -0.006396 9 H 0.000005 0.000005 -0.000041 -0.000723 0.000018 10 O -0.000007 -0.000007 -0.000009 -0.000030 -0.000560 11 H 0.000000 0.000000 0.000001 0.000009 0.000015 12 H 0.000000 0.000000 0.000001 -0.000041 0.000020 13 H 0.000017 -0.000015 0.000003 -0.000330 -0.000085 14 H -0.000028 0.000014 0.000025 -0.000021 0.000113 15 H -0.000308 -0.000353 0.003823 0.000945 -0.000170 16 H 0.004085 -0.000173 -0.000242 -0.000170 -0.000284 17 H -0.007256 -0.007256 0.007512 0.007172 -0.007459 18 C 0.410745 0.410745 0.442995 -0.002936 -0.012473 19 H 0.559283 -0.025567 -0.031969 -0.000353 -0.000173 20 H -0.025567 0.559283 -0.031969 -0.000308 0.004085 21 H -0.031969 -0.031969 0.547285 0.003823 -0.000242 22 H -0.000353 -0.000308 0.003823 0.547879 -0.035385 23 H -0.000173 0.004085 -0.000242 -0.035385 0.565752 Mulliken charges: 1 1 C -0.227446 2 C 0.334704 3 C -0.227446 4 C -0.339653 5 C 0.054141 6 C -0.339653 7 H 0.147470 8 H 0.159597 9 H 0.182699 10 O -0.178848 11 H 0.370776 12 H 0.370776 13 H 0.159597 14 H 0.147470 15 H 0.131141 16 H 0.126891 17 H 0.085850 18 C -0.603780 19 H 0.127839 20 H 0.127839 21 H 0.132001 22 H 0.131141 23 H 0.126891 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030586 2 C 0.420554 3 C 0.030586 4 C -0.032586 5 C 0.236841 6 C -0.032586 10 O 0.562704 18 C -0.216101 APT charges: 1 1 C 0.158092 2 C 0.124048 3 C 0.158092 4 C -0.023771 5 C 0.818443 6 C -0.023771 7 H -0.022873 8 H -0.005980 9 H -0.017218 10 O -0.748193 11 H 0.421432 12 H 0.421432 13 H -0.005980 14 H -0.022873 15 H -0.039594 16 H -0.037272 17 H -0.073729 18 C 0.096675 19 H -0.035495 20 H -0.035495 21 H -0.029107 22 H -0.039594 23 H -0.037272 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081226 2 C 0.050320 3 C 0.081226 4 C -0.052624 5 C 0.801225 6 C -0.052624 10 O 0.094671 18 C -0.003421 Electronic spatial extent (au): = 1168.1359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7920 Y= -9.8193 Z= 0.0000 Tot= 10.5260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7460 YY= -18.7414 ZZ= -43.9828 XY= -11.7132 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9226 YY= 17.0820 ZZ= -8.1594 XY= -11.7132 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4257 YYY= -125.5980 ZZZ= -0.0000 XYY= 37.1271 XXY= -18.6389 XXZ= 0.0000 XZZ= 3.7212 YZZ= -18.0723 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.3016 YYYY= -661.9834 ZZZZ= -350.0534 XXXY= 89.7994 XXXZ= -0.0000 YYYX= -17.3386 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -153.9149 XXZZ= -82.8256 YYZZ= -188.3944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.1168 N-N= 4.186016193225D+02 E-N=-1.641124665024D+03 KE= 3.492560308688D+02 Symmetry A' KE= 2.616990076196D+02 Symmetry A" KE= 8.755702324919D+01 Exact polarizability: 98.059 -4.831 121.391 0.000 0.000 107.634 Approx polarizability: 110.876 -1.685 121.100 -0.000 -0.000 114.036 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -67.1808 -26.9586 -22.2814 -0.0004 0.0005 0.0006 Low frequencies --- 53.6684 94.2712 212.2036 Diagonal vibrational polarizability: 30.6918385 31.2849417 7114.8530050 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 -- 17.6414 93.6913 211.9832 Red. masses -- 1.0307 3.1127 1.4784 Frc consts -- 0.0002 0.0161 0.0391 IR Inten -- 82.2463 8.9776 0.0179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.11 -0.04 0.02 0.08 -0.01 -0.02 2 6 -0.00 -0.00 0.01 -0.02 0.04 0.00 -0.00 -0.00 0.03 3 6 -0.02 0.00 -0.00 -0.11 -0.04 -0.02 -0.08 0.01 -0.02 4 6 -0.01 0.00 -0.01 -0.13 -0.04 0.02 0.11 -0.00 -0.02 5 6 0.00 -0.00 -0.01 -0.05 0.03 0.00 0.00 0.00 0.04 6 6 0.01 -0.00 -0.01 -0.13 -0.04 -0.02 -0.11 0.00 -0.02 7 1 0.02 -0.01 -0.01 -0.18 -0.05 0.00 -0.26 -0.08 0.03 8 1 0.00 0.01 0.00 -0.13 -0.05 -0.09 -0.16 0.13 -0.16 9 1 0.00 -0.00 0.00 -0.07 0.21 0.00 0.00 -0.00 0.15 10 8 -0.00 -0.00 -0.03 0.22 0.01 -0.00 -0.00 0.00 0.02 11 1 0.63 -0.05 0.32 0.31 0.09 0.00 -0.04 0.01 -0.01 12 1 -0.63 0.05 0.32 0.31 0.09 -0.00 0.04 -0.01 -0.01 13 1 -0.00 -0.01 0.00 -0.13 -0.05 0.09 0.16 -0.13 -0.16 14 1 -0.02 0.01 -0.01 -0.18 -0.05 -0.00 0.26 0.08 0.03 15 1 -0.02 0.01 -0.02 -0.10 -0.07 -0.09 -0.13 0.12 -0.14 16 1 -0.03 0.00 0.00 -0.15 -0.04 0.00 -0.21 -0.08 0.02 17 1 0.00 -0.00 0.02 -0.07 0.20 0.00 -0.00 0.00 0.12 18 6 -0.00 -0.00 0.01 0.23 0.04 -0.00 0.00 -0.00 0.02 19 1 -0.02 0.00 0.02 0.29 0.12 0.00 -0.33 0.00 0.20 20 1 0.02 -0.00 0.02 0.29 0.12 -0.00 0.33 -0.00 0.20 21 1 -0.00 0.00 -0.01 0.29 -0.14 0.00 0.00 -0.00 -0.37 22 1 0.02 -0.01 -0.02 -0.10 -0.07 0.09 0.13 -0.12 -0.14 23 1 0.03 -0.00 0.00 -0.15 -0.04 -0.00 0.21 0.08 0.02 4 5 6 A" A' A" Frequencies -- 236.3590 242.0247 248.1340 Red. masses -- 1.3525 2.3899 2.2964 Frc consts -- 0.0445 0.0825 0.0833 IR Inten -- 0.3571 3.5319 0.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.14 0.01 -0.02 -0.06 -0.02 -0.03 2 6 -0.00 -0.00 -0.00 0.11 0.01 -0.00 -0.00 0.00 -0.04 3 6 -0.06 0.01 -0.04 0.14 0.01 0.02 0.06 0.02 -0.03 4 6 0.03 -0.01 -0.04 -0.13 -0.00 0.01 -0.04 -0.00 -0.10 5 6 0.00 0.00 -0.01 -0.12 -0.01 -0.00 0.00 -0.00 -0.11 6 6 -0.03 0.01 -0.04 -0.13 -0.00 -0.01 0.04 0.00 -0.10 7 1 -0.09 -0.03 -0.02 -0.23 -0.10 0.01 0.08 -0.00 -0.13 8 1 -0.06 0.07 -0.09 -0.19 0.17 -0.08 0.06 -0.06 -0.08 9 1 0.00 -0.00 0.02 -0.13 0.10 -0.00 0.00 -0.00 -0.18 10 8 -0.00 0.00 0.07 0.09 -0.03 0.00 -0.00 -0.00 0.19 11 1 -0.05 -0.06 0.08 0.17 0.05 0.00 -0.11 -0.22 0.25 12 1 0.05 0.06 0.08 0.17 0.05 -0.00 0.11 0.22 0.25 13 1 0.06 -0.07 -0.09 -0.19 0.17 0.08 -0.06 0.06 -0.08 14 1 0.09 0.03 -0.02 -0.23 -0.10 -0.01 -0.08 0.00 -0.13 15 1 -0.09 0.06 -0.14 0.20 -0.16 0.11 0.09 -0.05 0.06 16 1 -0.15 -0.05 -0.01 0.26 0.11 -0.01 0.15 0.09 -0.06 17 1 -0.00 -0.00 0.04 0.14 -0.10 -0.00 -0.00 0.00 -0.11 18 6 0.00 -0.00 0.08 -0.12 0.01 0.00 0.00 0.00 0.13 19 1 0.43 0.06 -0.13 -0.20 -0.08 0.00 -0.27 0.14 0.35 20 1 -0.43 -0.06 -0.13 -0.20 -0.08 -0.00 0.27 -0.14 0.35 21 1 0.00 -0.00 0.61 -0.19 0.21 -0.00 0.00 -0.00 -0.11 22 1 0.09 -0.06 -0.14 0.20 -0.16 -0.11 -0.09 0.05 0.06 23 1 0.15 0.05 -0.01 0.26 0.11 0.01 -0.15 -0.09 -0.06 7 8 9 A" A' A' Frequencies -- 319.9741 359.3547 415.1041 Red. masses -- 2.4472 4.7090 1.7351 Frc consts -- 0.1476 0.3583 0.1762 IR Inten -- 0.0118 1.0892 9.3756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.13 0.03 -0.06 0.08 -0.02 -0.03 0.07 2 6 0.00 -0.00 -0.15 0.08 -0.20 0.00 0.13 0.03 0.00 3 6 0.03 -0.03 -0.13 0.03 -0.06 -0.08 -0.02 -0.03 -0.07 4 6 -0.00 -0.03 0.10 -0.03 0.01 -0.09 -0.01 -0.02 0.08 5 6 -0.00 0.00 0.11 -0.09 0.14 -0.00 0.13 0.01 -0.00 6 6 0.00 0.03 0.10 -0.03 0.01 0.09 -0.01 -0.02 -0.08 7 1 0.06 0.18 0.13 0.07 -0.08 -0.01 -0.24 -0.13 0.01 8 1 0.02 -0.01 0.17 -0.02 0.01 0.16 -0.04 0.00 -0.35 9 1 -0.00 0.00 0.13 -0.11 0.30 -0.00 0.14 -0.03 0.00 10 8 0.00 0.00 -0.07 -0.04 0.33 0.00 -0.03 0.05 -0.00 11 1 0.06 0.14 -0.12 -0.10 0.30 -0.01 -0.13 -0.03 -0.01 12 1 -0.06 -0.14 -0.12 -0.10 0.30 0.01 -0.13 -0.03 0.01 13 1 -0.02 0.01 0.17 -0.02 0.01 -0.16 -0.04 0.00 0.35 14 1 -0.06 -0.18 0.13 0.07 -0.08 0.01 -0.24 -0.13 -0.01 15 1 0.03 -0.04 -0.17 0.03 -0.07 -0.11 -0.04 -0.00 -0.34 16 1 0.02 -0.14 -0.17 -0.03 0.05 -0.00 -0.24 -0.14 0.02 17 1 0.00 0.00 -0.20 0.10 -0.26 -0.00 0.13 0.02 -0.00 18 6 0.00 -0.00 0.17 0.05 -0.26 -0.00 -0.04 0.04 0.00 19 1 -0.08 0.26 0.34 0.07 -0.25 -0.00 -0.11 -0.05 0.00 20 1 0.08 -0.26 0.34 0.07 -0.25 0.00 -0.11 -0.05 -0.00 21 1 0.00 -0.00 0.20 0.06 -0.27 -0.00 -0.10 0.21 -0.00 22 1 -0.03 0.04 -0.17 0.03 -0.07 0.11 -0.04 -0.00 0.34 23 1 -0.02 0.14 -0.17 -0.03 0.05 0.00 -0.24 -0.14 -0.02 10 11 12 A' A" A' Frequencies -- 443.3667 473.8793 544.3456 Red. masses -- 2.0860 3.2203 2.9829 Frc consts -- 0.2416 0.4261 0.5208 IR Inten -- 9.7723 0.4135 39.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.10 0.00 -0.19 -0.09 -0.01 -0.11 -0.04 2 6 0.14 0.03 0.00 0.00 -0.00 -0.05 0.00 0.10 0.00 3 6 -0.02 0.02 -0.10 -0.00 0.19 -0.09 -0.01 -0.11 0.04 4 6 0.02 -0.01 -0.10 -0.01 0.20 0.08 0.02 -0.12 -0.02 5 6 -0.13 0.00 0.00 0.00 0.00 0.05 -0.03 -0.10 0.00 6 6 0.02 -0.01 0.10 0.01 -0.20 0.08 0.02 -0.12 0.02 7 1 0.23 0.04 -0.00 0.14 -0.07 0.05 0.21 -0.01 -0.04 8 1 0.04 -0.04 0.34 0.06 -0.33 0.17 0.08 -0.27 0.22 9 1 -0.13 0.01 0.00 0.00 -0.00 0.07 -0.05 0.07 0.00 10 8 0.02 -0.10 -0.00 -0.00 -0.00 0.08 0.00 0.20 -0.00 11 1 0.13 -0.01 0.01 -0.05 -0.10 0.10 -0.11 0.12 -0.02 12 1 0.13 -0.01 -0.01 0.05 0.10 0.10 -0.11 0.12 0.02 13 1 0.04 -0.04 -0.34 -0.06 0.33 0.17 0.08 -0.27 -0.22 14 1 0.23 0.04 0.00 -0.14 0.07 0.05 0.21 -0.01 0.04 15 1 -0.05 0.06 -0.37 -0.05 0.31 -0.19 0.04 -0.22 0.13 16 1 -0.26 -0.03 0.01 -0.15 0.09 -0.05 0.15 -0.08 -0.04 17 1 0.13 0.02 -0.00 0.00 -0.00 -0.11 -0.03 0.21 -0.00 18 6 -0.02 0.05 -0.00 -0.00 -0.00 -0.07 -0.04 0.21 0.00 19 1 -0.10 -0.03 0.00 -0.01 -0.10 -0.12 -0.10 0.15 0.01 20 1 -0.10 -0.03 -0.00 0.01 0.10 -0.12 -0.10 0.15 -0.01 21 1 -0.08 0.22 -0.00 -0.00 -0.00 -0.14 -0.08 0.34 -0.00 22 1 -0.05 0.06 0.37 0.05 -0.31 -0.19 0.04 -0.22 -0.13 23 1 -0.26 -0.03 -0.01 0.15 -0.09 -0.05 0.15 -0.08 0.04 13 14 15 A' A' A' Frequencies -- 721.6017 759.2252 790.3221 Red. masses -- 3.5793 1.4146 2.1216 Frc consts -- 1.0981 0.4804 0.7808 IR Inten -- 100.8877 285.0251 24.7098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.07 -0.00 -0.04 -0.04 0.05 0.02 0.15 2 6 -0.04 0.00 0.00 0.02 0.00 -0.00 -0.14 -0.01 0.00 3 6 0.00 -0.06 -0.07 -0.00 -0.04 0.04 0.05 0.02 -0.15 4 6 -0.02 -0.06 -0.06 0.02 0.00 0.07 0.03 -0.03 -0.06 5 6 0.09 0.40 0.00 -0.02 0.06 0.00 0.01 -0.09 -0.00 6 6 -0.02 -0.06 0.06 0.02 0.00 -0.07 0.03 -0.03 0.06 7 1 0.05 -0.15 -0.02 0.07 0.03 -0.08 -0.18 -0.28 0.09 8 1 0.03 -0.22 -0.07 0.04 -0.05 -0.05 -0.04 0.14 -0.13 9 1 0.10 0.30 0.00 -0.01 -0.04 0.00 0.02 -0.16 0.00 10 8 -0.05 -0.12 -0.00 -0.11 -0.03 -0.00 -0.03 0.02 -0.00 11 1 -0.10 -0.19 0.02 0.53 0.40 0.08 0.24 0.21 0.03 12 1 -0.10 -0.19 -0.02 0.53 0.40 -0.08 0.24 0.21 -0.03 13 1 0.03 -0.22 0.07 0.04 -0.05 0.05 -0.04 0.14 0.13 14 1 0.05 -0.15 0.02 0.07 0.03 0.08 -0.18 -0.28 -0.09 15 1 0.08 -0.25 0.17 -0.01 -0.03 -0.00 0.03 0.09 -0.03 16 1 0.27 0.10 -0.16 -0.02 -0.09 0.03 0.11 0.00 -0.20 17 1 -0.05 0.06 0.00 0.01 0.03 0.00 -0.10 -0.12 0.00 18 6 -0.01 0.07 0.00 0.00 -0.00 -0.00 -0.04 0.08 0.00 19 1 -0.01 0.07 0.00 -0.03 -0.04 0.00 0.12 0.25 -0.01 20 1 -0.01 0.07 -0.00 -0.03 -0.04 -0.00 0.12 0.25 0.01 21 1 -0.01 0.08 -0.00 -0.02 0.06 -0.00 0.08 -0.23 0.00 22 1 0.08 -0.25 -0.17 -0.01 -0.03 0.00 0.03 0.09 0.03 23 1 0.27 0.10 0.16 -0.02 -0.09 -0.03 0.11 0.00 0.20 16 17 18 A" A' A" Frequencies -- 800.6524 870.2219 887.5018 Red. masses -- 1.4402 1.9086 1.8304 Frc consts -- 0.5440 0.8516 0.8495 IR Inten -- 0.5342 23.2662 0.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.03 -0.07 0.03 0.00 -0.01 -0.08 -0.08 2 6 -0.00 0.00 -0.07 0.07 0.01 -0.00 0.00 -0.00 0.12 3 6 -0.09 0.03 -0.03 -0.07 0.03 -0.00 0.01 0.08 -0.08 4 6 -0.07 0.04 0.02 -0.04 0.01 -0.12 -0.00 -0.08 -0.06 5 6 0.00 -0.00 0.06 0.14 -0.08 -0.00 0.00 -0.00 0.08 6 6 0.07 -0.04 0.02 -0.04 0.01 0.12 0.00 0.08 -0.06 7 1 -0.22 -0.20 0.13 -0.16 0.11 0.25 0.08 0.27 -0.03 8 1 -0.03 0.20 -0.23 0.00 -0.13 -0.04 0.02 0.04 0.06 9 1 0.00 -0.00 -0.04 0.16 -0.19 -0.00 0.00 -0.00 0.16 10 8 -0.00 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.04 11 1 0.02 0.06 -0.01 0.18 0.13 0.03 0.08 0.35 -0.10 12 1 -0.02 -0.06 -0.01 0.18 0.13 -0.03 -0.08 -0.35 -0.10 13 1 0.03 -0.20 -0.23 0.00 -0.13 0.04 -0.02 -0.04 0.06 14 1 0.22 0.20 0.13 -0.16 0.11 -0.25 -0.08 -0.27 -0.03 15 1 0.02 -0.18 0.30 0.00 -0.14 0.17 0.04 0.03 0.07 16 1 0.28 0.19 -0.17 0.10 0.32 0.02 0.10 0.25 -0.07 17 1 -0.00 -0.00 0.09 0.01 0.19 -0.00 0.00 -0.00 0.16 18 6 -0.00 0.00 -0.01 0.04 -0.04 -0.00 0.00 -0.00 0.06 19 1 0.01 0.06 0.01 -0.11 -0.19 0.02 0.02 -0.34 -0.11 20 1 -0.01 -0.06 0.01 -0.11 -0.19 -0.02 -0.02 0.34 -0.11 21 1 0.00 -0.00 0.03 -0.07 0.24 -0.00 -0.00 0.00 -0.13 22 1 -0.02 0.18 0.30 0.00 -0.14 -0.17 -0.04 -0.03 0.07 23 1 -0.28 -0.19 -0.17 0.10 0.32 -0.02 -0.10 -0.25 -0.07 19 20 21 A" A" A' Frequencies -- 937.6045 958.5739 967.1459 Red. masses -- 1.2824 1.3539 2.1210 Frc consts -- 0.6642 0.7330 1.1689 IR Inten -- 12.3246 0.0011 3.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.04 -0.00 0.05 0.03 -0.06 -0.13 2 6 0.00 -0.00 -0.01 0.00 0.00 -0.06 0.02 -0.11 -0.00 3 6 0.06 0.01 0.02 -0.04 0.00 0.05 0.03 -0.06 0.13 4 6 -0.08 -0.00 -0.01 0.02 0.01 -0.06 -0.01 0.00 -0.11 5 6 0.00 0.00 0.03 0.00 -0.00 0.03 0.04 0.05 -0.00 6 6 0.08 0.00 -0.01 -0.02 -0.01 -0.06 -0.01 0.00 0.11 7 1 -0.17 -0.14 0.09 0.18 -0.02 -0.18 -0.18 0.05 0.23 8 1 0.05 0.03 -0.31 0.02 -0.11 0.12 -0.06 0.15 -0.01 9 1 0.00 0.00 -0.21 0.00 -0.00 0.19 0.04 0.05 0.00 10 8 -0.00 -0.00 0.04 -0.00 -0.00 0.05 -0.01 -0.00 0.00 11 1 0.09 0.33 -0.08 0.09 0.40 -0.10 0.03 0.01 0.02 12 1 -0.09 -0.33 -0.08 -0.09 -0.40 -0.10 0.03 0.01 -0.02 13 1 -0.05 -0.03 -0.31 -0.02 0.11 0.12 -0.06 0.15 0.01 14 1 0.17 0.14 0.09 -0.18 0.02 -0.18 -0.18 0.05 -0.23 15 1 0.04 -0.00 -0.28 -0.06 0.09 0.12 -0.04 0.08 -0.11 16 1 -0.20 -0.04 0.15 -0.02 0.04 0.06 -0.25 -0.05 0.29 17 1 0.00 -0.00 -0.29 0.00 0.00 0.04 0.09 -0.35 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.04 0.13 -0.00 19 1 -0.01 -0.02 -0.00 -0.02 0.37 0.10 0.11 0.27 -0.02 20 1 0.01 0.02 -0.00 0.02 -0.37 0.10 0.11 0.27 0.02 21 1 0.00 -0.00 -0.02 0.00 -0.00 0.15 0.06 -0.13 0.00 22 1 -0.04 0.00 -0.28 0.06 -0.09 0.12 -0.04 0.08 0.11 23 1 0.20 0.04 0.15 0.02 -0.04 0.06 -0.25 -0.05 -0.29 22 23 24 A' A' A" Frequencies -- 988.3016 1008.2333 1027.5194 Red. masses -- 1.3382 2.5243 1.8735 Frc consts -- 0.7701 1.5119 1.1654 IR Inten -- 16.5834 18.8899 5.1422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 -0.02 -0.15 0.07 0.00 0.13 -0.04 2 6 -0.05 -0.02 -0.00 -0.01 -0.04 -0.00 0.00 -0.00 0.03 3 6 0.00 -0.05 0.02 -0.02 -0.15 -0.07 -0.00 -0.13 -0.04 4 6 0.06 0.01 -0.04 -0.01 0.19 0.01 0.01 0.12 -0.02 5 6 -0.06 0.03 0.00 0.02 -0.04 -0.00 0.00 -0.00 0.01 6 6 0.06 0.01 0.04 -0.01 0.19 -0.01 -0.01 -0.12 -0.02 7 1 -0.12 -0.20 0.06 -0.01 0.39 0.07 0.10 -0.24 -0.14 8 1 -0.05 0.30 -0.08 0.00 0.15 0.09 0.02 -0.21 -0.01 9 1 -0.06 0.03 0.00 0.04 -0.13 0.00 0.00 -0.00 0.11 10 8 0.01 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.04 11 1 -0.03 -0.02 -0.01 -0.01 -0.03 -0.01 0.05 0.24 -0.05 12 1 -0.03 -0.02 0.01 -0.01 -0.03 0.01 -0.05 -0.24 -0.05 13 1 -0.05 0.30 0.08 0.00 0.15 -0.09 -0.02 0.21 -0.01 14 1 -0.12 -0.20 -0.06 -0.01 0.39 -0.07 -0.10 0.24 -0.14 15 1 -0.08 0.19 0.10 0.04 -0.30 -0.03 0.02 -0.18 -0.02 16 1 -0.02 -0.14 -0.01 0.16 -0.25 -0.21 0.11 -0.27 -0.16 17 1 -0.16 0.33 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.17 18 6 0.08 0.01 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.08 19 1 -0.17 -0.21 0.04 0.01 0.07 0.00 0.03 -0.30 -0.07 20 1 -0.17 -0.21 -0.04 0.01 0.07 -0.00 -0.03 0.30 -0.07 21 1 -0.09 0.45 -0.00 -0.00 0.04 0.00 0.00 -0.00 -0.12 22 1 -0.08 0.19 -0.10 0.04 -0.30 0.03 -0.02 0.18 -0.02 23 1 -0.02 -0.14 0.01 0.16 -0.25 0.21 -0.11 0.27 -0.16 25 26 27 A" A' A" Frequencies -- 1091.8217 1092.2350 1117.3765 Red. masses -- 1.0679 2.4743 1.8288 Frc consts -- 0.7500 1.7391 1.3453 IR Inten -- 1.4361 2.4365 17.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 0.07 -0.03 -0.04 -0.03 0.07 -0.05 2 6 0.00 -0.00 -0.03 -0.05 0.27 -0.00 -0.00 -0.00 0.13 3 6 -0.01 0.00 0.02 0.07 -0.03 0.04 0.03 -0.07 -0.05 4 6 -0.01 0.02 -0.03 -0.02 -0.03 -0.07 -0.03 0.07 -0.05 5 6 -0.00 -0.00 0.04 0.04 0.03 0.00 -0.00 -0.00 0.12 6 6 0.01 -0.02 -0.03 -0.02 -0.03 0.07 0.03 -0.07 -0.05 7 1 0.09 -0.15 -0.13 -0.09 0.13 0.19 -0.08 0.25 0.15 8 1 -0.08 0.25 0.18 -0.05 0.07 0.07 0.06 -0.16 -0.15 9 1 -0.00 -0.00 0.44 0.04 0.11 0.00 0.00 -0.00 0.18 10 8 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.02 11 1 -0.03 -0.10 0.02 0.02 0.01 0.02 -0.04 -0.18 0.05 12 1 0.03 0.10 0.02 0.02 0.01 -0.02 0.04 0.18 0.05 13 1 0.08 -0.25 0.18 -0.05 0.07 -0.07 -0.06 0.16 -0.15 14 1 -0.09 0.15 -0.13 -0.09 0.13 -0.19 0.08 -0.25 0.15 15 1 0.08 -0.26 -0.15 0.04 -0.01 -0.23 0.05 -0.13 -0.10 16 1 -0.07 0.20 0.13 -0.03 -0.36 -0.04 -0.09 0.27 0.15 17 1 0.00 -0.00 -0.38 -0.08 0.37 -0.00 0.00 -0.00 0.27 18 6 0.00 0.00 0.02 -0.06 -0.15 0.00 0.00 0.00 -0.07 19 1 0.01 -0.08 -0.02 0.05 -0.09 -0.03 -0.04 0.28 0.08 20 1 -0.01 0.08 -0.02 0.05 -0.09 0.03 0.04 -0.28 0.08 21 1 -0.00 0.00 -0.05 0.03 -0.40 -0.00 -0.00 0.00 0.16 22 1 -0.08 0.26 -0.15 0.04 -0.01 0.23 -0.05 0.13 -0.10 23 1 0.07 -0.20 0.13 -0.03 -0.36 0.04 0.09 -0.27 0.15 28 29 30 A' A" A" Frequencies -- 1174.9414 1210.8335 1255.8029 Red. masses -- 2.1972 1.7306 1.3313 Frc consts -- 1.7871 1.4949 1.2370 IR Inten -- 3.6756 3.1531 0.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.05 -0.02 -0.04 -0.04 -0.06 -0.05 -0.04 0.00 2 6 0.13 0.09 -0.00 0.00 0.00 0.15 -0.00 0.00 0.03 3 6 -0.10 -0.05 0.02 0.04 0.04 -0.06 0.05 0.04 0.00 4 6 0.11 0.03 -0.02 0.03 0.01 0.06 -0.07 -0.05 -0.02 5 6 -0.13 0.02 0.00 -0.00 0.00 -0.12 -0.00 0.00 0.07 6 6 0.11 0.03 0.02 -0.03 -0.01 0.06 0.07 0.05 -0.02 7 1 -0.09 -0.27 0.01 -0.00 -0.18 -0.03 0.06 -0.26 -0.15 8 1 0.07 0.12 -0.27 -0.13 0.30 0.22 0.06 0.07 -0.13 9 1 -0.11 -0.18 -0.00 -0.00 -0.00 -0.18 0.00 -0.00 0.51 10 8 0.03 0.00 -0.00 0.00 0.00 0.03 0.00 0.00 -0.03 11 1 -0.04 -0.02 -0.02 0.04 0.18 -0.04 -0.04 -0.15 0.03 12 1 -0.04 -0.02 0.02 -0.04 -0.18 -0.04 0.04 0.15 0.03 13 1 0.07 0.12 0.27 0.13 -0.30 0.22 -0.06 -0.07 -0.13 14 1 -0.09 -0.27 -0.01 0.00 0.18 -0.03 -0.06 0.26 -0.15 15 1 -0.03 -0.21 0.15 0.13 -0.22 -0.19 -0.00 0.18 -0.04 16 1 0.07 0.20 0.02 0.07 -0.04 -0.10 0.06 -0.31 -0.15 17 1 0.13 0.08 -0.00 0.00 -0.00 0.27 -0.00 -0.00 0.32 18 6 -0.10 -0.03 -0.00 -0.00 0.00 -0.08 0.00 0.00 -0.02 19 1 0.15 0.12 -0.06 -0.05 0.24 0.07 -0.01 0.06 0.02 20 1 0.15 0.12 0.06 0.05 -0.24 0.07 0.01 -0.06 0.02 21 1 0.05 -0.41 -0.00 -0.00 -0.00 0.17 -0.00 0.00 0.05 22 1 -0.03 -0.21 -0.15 -0.13 0.22 -0.19 0.00 -0.18 -0.04 23 1 0.07 0.20 -0.02 -0.07 0.04 -0.10 -0.06 0.31 -0.15 31 32 33 A' A' A" Frequencies -- 1269.8556 1283.9849 1335.1739 Red. masses -- 1.3244 1.3114 1.3458 Frc consts -- 1.2583 1.2738 1.4136 IR Inten -- 1.0530 7.1687 0.4986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 -0.00 -0.05 0.02 -0.06 0.06 -0.02 2 6 0.11 -0.02 0.00 0.04 0.00 0.00 0.00 -0.00 -0.07 3 6 -0.06 0.03 -0.01 -0.00 -0.05 -0.02 0.06 -0.06 -0.02 4 6 0.01 -0.06 0.01 -0.04 0.02 0.02 -0.04 0.05 -0.01 5 6 0.02 -0.01 0.00 0.11 -0.02 0.00 0.00 0.00 -0.03 6 6 0.01 -0.06 -0.01 -0.04 0.02 -0.02 0.04 -0.05 -0.01 7 1 -0.07 0.18 0.13 0.15 -0.22 -0.23 -0.02 0.02 0.06 8 1 -0.07 0.17 0.09 -0.12 0.29 0.30 -0.11 0.39 0.16 9 1 -0.03 0.36 0.00 0.10 0.14 0.00 0.00 -0.00 0.00 10 8 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.01 11 1 0.02 0.00 0.01 0.04 -0.00 0.02 0.01 0.05 -0.01 12 1 0.02 0.00 -0.01 0.04 -0.00 -0.02 -0.01 -0.05 -0.01 13 1 -0.07 0.17 -0.09 -0.12 0.29 -0.30 0.11 -0.39 0.16 14 1 -0.07 0.18 -0.13 0.15 -0.22 0.23 0.02 -0.02 0.06 15 1 -0.11 0.23 0.25 -0.05 0.12 0.11 -0.09 0.39 0.13 16 1 0.17 -0.26 -0.25 -0.07 0.19 0.12 -0.09 0.13 0.15 17 1 0.15 -0.15 0.00 -0.07 0.34 0.00 0.00 0.00 0.32 18 6 -0.02 0.01 -0.00 -0.05 -0.01 -0.00 -0.00 0.00 0.03 19 1 0.07 0.03 -0.03 0.07 0.07 -0.03 0.03 -0.06 -0.02 20 1 0.07 0.03 0.03 0.07 0.07 0.03 -0.03 0.06 -0.02 21 1 0.01 -0.05 0.00 0.01 -0.14 0.00 -0.00 -0.00 -0.07 22 1 -0.11 0.23 -0.25 -0.05 0.12 -0.11 0.09 -0.39 0.13 23 1 0.17 -0.26 0.25 -0.07 0.19 -0.12 0.09 -0.13 0.15 34 35 36 A' A' A" Frequencies -- 1335.5590 1345.7199 1351.1256 Red. masses -- 1.1601 1.2234 1.2999 Frc consts -- 1.2191 1.3054 1.3981 IR Inten -- 7.3064 1.4025 0.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.04 -0.02 0.03 0.02 -0.03 0.05 2 6 -0.05 0.00 -0.00 0.04 -0.08 0.00 -0.00 0.00 0.04 3 6 -0.01 0.00 -0.01 0.04 -0.02 -0.03 -0.02 0.03 0.05 4 6 0.05 -0.01 0.02 -0.00 0.00 0.01 -0.03 0.07 -0.06 5 6 -0.00 -0.06 -0.00 -0.05 -0.01 -0.00 0.00 0.00 -0.03 6 6 0.05 -0.01 -0.02 -0.00 0.00 -0.01 0.03 -0.07 -0.06 7 1 -0.06 0.08 0.08 -0.06 0.22 0.11 -0.07 0.40 0.20 8 1 0.01 0.12 -0.03 0.08 -0.25 -0.16 -0.06 0.21 0.06 9 1 -0.11 0.79 0.00 -0.07 0.13 0.00 0.00 -0.00 0.19 10 8 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 1 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.04 -0.01 12 1 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.04 -0.01 13 1 0.01 0.12 0.03 0.08 -0.25 0.16 0.06 -0.21 0.06 14 1 -0.06 0.08 -0.08 -0.06 0.22 -0.11 0.07 -0.40 0.20 15 1 0.07 -0.24 -0.13 -0.03 0.22 0.06 -0.01 -0.02 -0.01 16 1 -0.04 0.21 0.09 -0.04 0.08 0.06 0.09 -0.36 -0.17 17 1 -0.04 -0.01 0.00 -0.18 0.65 -0.00 0.00 -0.00 -0.28 18 6 0.02 -0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.01 19 1 -0.05 -0.01 0.03 0.09 0.13 -0.03 -0.02 0.02 0.01 20 1 -0.05 -0.01 -0.03 0.09 0.13 0.03 0.02 -0.02 0.01 21 1 0.00 0.03 -0.00 -0.02 -0.08 0.00 0.00 0.00 0.04 22 1 0.07 -0.24 0.13 -0.03 0.22 -0.06 0.01 0.02 -0.01 23 1 -0.04 0.21 -0.09 -0.04 0.08 -0.06 -0.09 0.36 -0.17 37 38 39 A' A" A' Frequencies -- 1374.7952 1381.6880 1402.4427 Red. masses -- 1.3774 1.3694 1.4164 Frc consts -- 1.5338 1.5403 1.6414 IR Inten -- 30.2680 1.8779 10.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 -0.05 0.06 0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.00 0.00 -0.14 -0.03 0.09 0.00 3 6 0.01 -0.05 -0.00 0.01 0.05 0.06 0.01 -0.06 -0.04 4 6 -0.02 0.08 -0.03 0.01 0.00 -0.02 0.01 -0.04 0.03 5 6 0.01 -0.06 0.00 -0.00 -0.00 -0.02 -0.02 0.03 -0.00 6 6 -0.02 0.08 0.03 -0.01 -0.00 -0.02 0.01 -0.04 -0.03 7 1 -0.03 -0.23 -0.09 -0.07 0.14 0.08 -0.02 0.22 0.09 8 1 0.12 -0.36 -0.08 0.01 -0.05 0.05 -0.04 0.10 0.01 9 1 -0.05 0.42 -0.00 -0.00 0.00 0.04 0.00 -0.18 0.00 10 8 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 11 1 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.02 0.01 -0.01 12 1 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 -0.02 0.01 0.01 13 1 0.12 -0.36 0.08 -0.01 0.05 0.05 -0.04 0.10 -0.01 14 1 -0.03 -0.23 0.09 0.07 -0.14 0.08 -0.02 0.22 -0.09 15 1 -0.10 0.30 0.11 0.10 -0.27 -0.27 -0.05 0.15 0.11 16 1 0.02 -0.02 0.01 0.00 -0.00 0.04 -0.07 0.25 0.13 17 1 0.13 -0.34 -0.00 0.00 -0.00 0.72 0.09 -0.30 -0.00 18 6 0.02 -0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.11 -0.00 19 1 -0.01 -0.02 0.01 0.08 -0.03 -0.03 0.03 0.33 0.17 20 1 -0.01 -0.02 -0.01 -0.08 0.03 -0.03 0.03 0.33 -0.17 21 1 -0.01 0.05 0.00 -0.00 0.00 -0.18 -0.15 0.39 -0.00 22 1 -0.10 0.30 -0.11 -0.10 0.27 -0.27 -0.05 0.15 -0.11 23 1 0.02 -0.02 -0.01 -0.00 0.00 0.04 -0.07 0.25 -0.13 40 41 42 A' A" A" Frequencies -- 1414.1189 1419.0260 1483.2743 Red. masses -- 1.2905 1.5950 1.0796 Frc consts -- 1.5205 1.8923 1.3994 IR Inten -- 1.0512 1.6829 0.1211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 -0.00 0.01 -0.03 0.02 0.03 0.03 2 6 0.02 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.02 0.05 0.04 0.00 -0.01 -0.03 -0.02 -0.03 0.03 4 6 -0.00 0.03 -0.03 -0.02 -0.02 0.06 -0.02 -0.02 -0.02 5 6 0.02 -0.02 -0.00 -0.00 0.00 -0.20 -0.00 0.00 -0.02 6 6 -0.00 0.03 0.03 0.02 0.02 0.06 0.02 0.02 -0.02 7 1 0.01 -0.21 -0.08 -0.12 0.05 0.16 -0.24 -0.10 0.10 8 1 0.02 -0.05 0.01 0.07 -0.17 -0.14 0.07 -0.12 0.22 9 1 0.01 0.11 0.00 -0.00 0.00 0.78 -0.00 -0.00 0.09 10 8 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 11 1 0.01 -0.01 0.01 0.02 0.12 -0.03 0.00 0.01 -0.00 12 1 0.01 -0.01 -0.01 -0.02 -0.12 -0.03 -0.00 -0.01 -0.00 13 1 0.02 -0.05 -0.01 -0.07 0.17 -0.14 -0.07 0.12 0.22 14 1 0.01 -0.21 0.08 0.12 -0.05 0.16 0.24 0.10 0.10 15 1 0.05 -0.17 -0.08 0.01 -0.04 0.15 -0.10 0.18 -0.28 16 1 0.05 -0.23 -0.10 -0.13 0.08 0.09 0.29 0.17 -0.08 17 1 -0.05 0.17 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.03 18 6 -0.01 -0.10 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 19 1 0.14 0.42 0.14 0.01 -0.00 -0.00 -0.18 -0.14 0.02 20 1 0.14 0.42 -0.14 -0.01 0.00 -0.00 0.18 0.14 0.02 21 1 -0.19 0.41 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.33 22 1 0.05 -0.17 0.08 -0.01 0.04 0.15 0.10 -0.18 -0.28 23 1 0.05 -0.23 0.10 0.13 -0.08 0.09 -0.29 -0.17 -0.08 43 44 45 A" A' A" Frequencies -- 1489.7835 1490.2039 1491.9346 Red. masses -- 1.1167 1.0468 1.0664 Frc consts -- 1.4603 1.3696 1.3985 IR Inten -- 11.3189 8.2928 8.8894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 -0.01 -0.02 -0.00 2 6 0.00 -0.00 0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.05 3 6 0.01 0.02 -0.02 0.01 0.00 -0.01 0.01 0.02 -0.00 4 6 -0.02 -0.02 -0.05 0.00 -0.00 0.00 0.01 0.01 0.00 5 6 0.00 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 6 6 0.02 0.02 -0.05 0.00 -0.00 -0.00 -0.01 -0.01 0.00 7 1 -0.34 -0.16 0.10 -0.02 0.01 0.01 0.09 0.05 -0.03 8 1 0.08 -0.13 0.39 0.00 0.00 0.02 -0.03 0.04 -0.08 9 1 0.00 -0.00 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 10 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 0.13 0.39 0.00 0.00 -0.02 0.03 -0.04 -0.08 14 1 0.34 0.16 0.10 -0.02 0.01 -0.01 -0.09 -0.05 -0.03 15 1 0.07 -0.11 0.26 0.03 -0.06 0.06 0.06 -0.12 0.14 16 1 -0.23 -0.16 0.06 -0.09 -0.01 0.04 -0.17 -0.08 0.07 17 1 0.00 0.00 -0.01 -0.01 -0.08 -0.00 -0.00 -0.00 0.13 18 6 0.00 -0.00 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.04 19 1 0.03 0.02 -0.00 0.47 -0.20 -0.37 -0.34 -0.28 0.04 20 1 -0.03 -0.02 -0.00 0.47 -0.20 0.37 0.34 0.28 0.04 21 1 0.00 -0.00 -0.05 -0.16 0.36 -0.00 -0.00 0.00 0.62 22 1 -0.07 0.11 0.26 0.03 -0.06 -0.06 -0.06 0.12 0.14 23 1 0.23 0.16 0.06 -0.09 -0.01 -0.04 0.17 0.08 0.07 46 47 48 A' A' A' Frequencies -- 1494.9512 1506.7856 1665.6665 Red. masses -- 1.0825 1.1138 1.0843 Frc consts -- 1.4254 1.4899 1.7724 IR Inten -- 25.4629 3.1994 197.6638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 2 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.03 -0.04 -0.01 -0.01 0.02 -0.00 0.00 0.00 4 6 0.01 0.01 0.02 0.03 0.01 0.05 -0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 -0.01 0.03 -0.00 0.02 0.00 0.00 6 6 0.01 0.01 -0.02 0.03 0.01 -0.05 -0.00 0.00 0.00 7 1 -0.18 -0.07 0.08 -0.40 -0.13 0.15 0.00 -0.02 -0.00 8 1 0.05 -0.09 0.18 0.09 -0.14 0.42 -0.00 0.00 0.01 9 1 0.00 0.00 -0.00 0.01 -0.08 0.00 0.02 0.05 -0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.06 -0.00 11 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.29 0.49 -0.41 12 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.29 0.49 0.41 13 1 0.05 -0.09 -0.18 0.09 -0.14 -0.42 -0.00 0.00 -0.01 14 1 -0.18 -0.07 -0.08 -0.40 -0.13 -0.15 0.00 -0.02 0.00 15 1 0.11 -0.19 0.40 -0.04 0.06 -0.20 -0.00 -0.00 -0.00 16 1 -0.37 -0.19 0.12 0.17 0.12 -0.04 0.00 -0.01 -0.00 17 1 0.01 0.01 0.00 -0.02 0.04 -0.00 0.00 -0.00 0.00 18 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.10 0.02 0.07 0.02 0.00 -0.01 0.00 0.00 0.00 20 1 -0.10 0.02 -0.07 0.02 0.00 0.01 0.00 0.00 -0.00 21 1 0.04 -0.09 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 22 1 0.11 -0.19 -0.40 -0.04 0.06 0.20 -0.00 -0.00 0.00 23 1 -0.37 -0.19 -0.12 0.17 0.12 0.04 0.00 -0.01 0.00 49 50 51 A' A" A' Frequencies -- 2988.9451 3013.4453 3016.0220 Red. masses -- 1.0815 1.0674 1.0426 Frc consts -- 5.6924 5.7108 5.5879 IR Inten -- 12.5560 20.3927 20.4994 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.02 0.02 0.02 0.01 0.01 2 6 -0.07 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 3 6 0.02 0.01 -0.00 -0.04 -0.02 0.02 0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 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 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 8 1 -0.01 -0.00 0.00 0.09 0.03 -0.00 0.04 0.01 -0.00 9 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.01 -0.00 -0.00 -0.09 -0.03 -0.00 0.04 0.01 0.00 14 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 15 1 -0.20 -0.07 0.01 0.62 0.22 -0.03 -0.28 -0.10 0.01 16 1 0.00 0.01 -0.00 -0.12 0.07 -0.18 0.07 -0.04 0.10 17 1 0.90 0.28 0.00 0.00 0.00 -0.00 -0.11 -0.04 -0.00 18 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.00 19 1 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 -0.21 0.15 -0.37 20 1 -0.02 0.01 0.04 0.00 0.00 -0.00 -0.21 0.15 0.37 21 1 -0.08 -0.03 0.00 -0.00 -0.00 0.00 0.57 0.19 -0.00 22 1 -0.20 -0.07 -0.01 -0.62 -0.22 -0.03 -0.28 -0.10 -0.01 23 1 0.00 0.01 0.00 0.12 -0.07 -0.18 0.07 -0.04 -0.10 52 53 54 A' A" A' Frequencies -- 3021.8549 3032.5155 3036.8708 Red. masses -- 1.0608 1.0587 1.0597 Frc consts -- 5.7071 5.7361 5.7580 IR Inten -- 112.8696 10.1753 33.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.01 2 6 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.03 -0.02 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 4 6 0.01 0.00 -0.00 0.02 0.03 0.03 -0.02 -0.03 -0.03 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.01 0.00 0.00 -0.02 -0.03 0.03 -0.02 -0.03 0.03 7 1 -0.02 0.01 -0.04 -0.23 0.15 -0.36 -0.24 0.15 -0.38 8 1 -0.05 -0.02 0.00 0.50 0.17 -0.01 0.48 0.16 -0.01 9 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 10 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.05 -0.02 -0.00 -0.50 -0.17 -0.01 0.48 0.16 0.01 14 1 -0.02 0.01 0.04 0.23 -0.15 -0.36 -0.24 0.15 0.38 15 1 0.52 0.18 -0.03 -0.03 -0.01 -0.00 -0.02 -0.01 0.00 16 1 -0.11 0.07 -0.18 0.05 -0.03 0.08 -0.05 0.03 -0.09 17 1 0.23 0.07 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 18 6 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 1 -0.13 0.10 -0.23 -0.00 0.00 -0.00 0.01 -0.01 0.01 20 1 -0.13 0.10 0.23 0.00 -0.00 -0.00 0.01 -0.01 -0.01 21 1 0.27 0.09 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 22 1 0.52 0.18 0.03 0.03 0.01 -0.00 -0.02 -0.01 -0.00 23 1 -0.11 0.07 0.18 -0.05 0.03 0.08 -0.05 0.03 0.09 55 56 57 A" A' A' Frequencies -- 3070.5392 3071.5452 3076.2386 Red. masses -- 1.0957 1.0970 1.1018 Frc consts -- 6.0865 6.0980 6.1433 IR Inten -- 61.9855 0.0598 12.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 -0.03 0.01 0.04 -0.01 0.00 0.01 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 6 -0.04 0.01 -0.04 -0.03 0.01 -0.04 -0.01 0.00 -0.01 4 6 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.04 -0.00 -0.02 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 6 6 -0.02 0.00 -0.02 0.01 -0.00 0.01 0.04 -0.00 0.02 7 1 0.11 -0.08 0.18 -0.10 0.07 -0.17 -0.16 0.11 -0.27 8 1 0.08 0.03 -0.00 -0.07 -0.02 0.00 -0.26 -0.09 0.01 9 1 -0.00 -0.00 -0.00 0.07 0.01 -0.00 0.18 0.03 0.00 10 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.08 -0.03 -0.00 -0.07 -0.02 -0.00 -0.26 -0.09 -0.01 14 1 -0.11 0.08 0.18 -0.10 0.07 0.17 -0.16 0.11 0.27 15 1 0.18 0.07 -0.02 0.15 0.06 -0.02 0.01 0.00 -0.00 16 1 0.30 -0.20 0.52 0.26 -0.18 0.45 0.06 -0.04 0.10 17 1 0.00 0.00 -0.00 0.03 0.01 -0.00 0.09 0.03 0.00 18 6 -0.00 0.00 0.00 0.04 -0.00 0.00 -0.07 0.01 -0.00 19 1 -0.02 0.01 -0.03 -0.09 0.08 -0.18 0.15 -0.13 0.29 20 1 0.02 -0.01 -0.03 -0.09 0.08 0.18 0.15 -0.13 -0.29 21 1 0.00 0.00 0.00 -0.33 -0.12 0.00 0.50 0.18 -0.00 22 1 -0.18 -0.07 -0.02 0.15 0.06 0.02 0.01 0.00 0.00 23 1 -0.30 0.20 0.52 0.26 -0.18 -0.45 0.06 -0.04 -0.10 58 59 60 A" A' A" Frequencies -- 3078.6414 3078.7230 3083.2188 Red. masses -- 1.1064 1.1023 1.1021 Frc consts -- 6.1784 6.1560 6.1728 IR Inten -- 4.5250 119.0548 51.9301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.03 0.00 0.02 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.00 0.00 -0.00 4 6 -0.05 0.00 0.03 -0.04 -0.00 0.02 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 6 6 0.05 -0.00 0.03 -0.04 -0.00 -0.02 0.00 -0.00 0.00 7 1 -0.24 0.17 -0.40 0.15 -0.11 0.25 -0.00 0.00 -0.00 8 1 -0.42 -0.15 0.02 0.33 0.12 -0.02 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.21 -0.03 -0.00 -0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.42 0.15 0.02 0.33 0.12 0.02 0.00 0.00 0.00 14 1 0.24 -0.17 -0.40 0.15 -0.11 -0.25 0.00 -0.00 -0.00 15 1 0.13 0.05 -0.01 0.17 0.06 -0.02 0.01 0.00 -0.00 16 1 0.09 -0.06 0.15 0.15 -0.10 0.26 0.02 -0.01 0.03 17 1 0.00 0.00 -0.00 0.12 0.04 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.09 19 1 -0.01 0.00 -0.01 0.10 -0.08 0.19 0.33 -0.26 0.56 20 1 0.01 -0.00 -0.01 0.10 -0.08 -0.19 -0.33 0.26 0.56 21 1 0.00 0.00 0.00 0.32 0.12 -0.00 -0.00 -0.00 -0.02 22 1 -0.13 -0.05 -0.01 0.17 0.06 0.02 -0.01 -0.00 -0.00 23 1 -0.09 0.06 0.15 0.15 -0.10 -0.26 -0.02 0.01 0.03 61 62 63 A' A' A" Frequencies -- 3120.8781 3642.5052 3715.2619 Red. masses -- 1.0906 1.0432 1.0873 Frc consts -- 6.2587 8.1547 8.8422 IR Inten -- 23.4559 226.0560 305.0428 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 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.08 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.06 -0.04 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.15 0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.95 0.12 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 0.03 -0.04 -0.00 -0.00 0.00 -0.07 11 1 -0.00 -0.00 0.00 -0.27 0.29 0.59 -0.29 0.29 0.57 12 1 -0.00 -0.00 -0.00 -0.27 0.29 -0.59 0.29 -0.29 0.57 13 1 0.15 0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.06 -0.04 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.03 0.01 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 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 115.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 436.343645 1413.082656 1726.960744 X -0.223880 0.000000 0.974617 Y 0.974617 0.000000 0.223880 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19850 0.06129 0.05015 Rotational constants (GHZ): 4.13605 1.27717 1.04504 Zero-point vibrational energy 561342.1 (Joules/Mol) 134.16398 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.38 134.80 305.00 340.07 348.22 (Kelvin) 357.01 460.37 517.03 597.24 637.91 681.81 783.19 1038.22 1092.36 1137.10 1151.96 1252.06 1276.92 1349.00 1379.17 1391.51 1421.95 1450.62 1478.37 1570.89 1571.48 1607.66 1690.48 1742.12 1806.82 1827.04 1847.37 1921.02 1921.57 1936.19 1943.97 1978.02 1987.94 2017.80 2034.60 2041.66 2134.10 2143.47 2144.07 2146.56 2150.90 2167.93 2396.52 4300.43 4335.68 4339.38 4347.78 4363.11 4369.38 4417.82 4419.27 4426.02 4429.48 4429.60 4436.06 4490.25 5240.75 5345.43 Zero-point correction= 0.213804 (Hartree/Particle) Thermal correction to Energy= 0.223038 Thermal correction to Enthalpy= 0.223982 Thermal correction to Gibbs Free Energy= 0.179141 Sum of electronic and zero-point Energies= -350.717302 Sum of electronic and thermal Energies= -350.708068 Sum of electronic and thermal Enthalpies= -350.707124 Sum of electronic and thermal Free Energies= -350.751965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.958 35.099 94.376 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.456 Vibrational 138.181 29.137 25.783 Vibration 1 0.593 1.986 6.883 Vibration 2 0.603 1.954 3.581 Vibration 3 0.643 1.823 2.027 Vibration 4 0.655 1.785 1.830 Vibration 5 0.658 1.776 1.788 Vibration 6 0.662 1.766 1.744 Vibration 7 0.706 1.635 1.310 Vibration 8 0.734 1.556 1.125 Vibration 9 0.779 1.437 0.909 Vibration 10 0.803 1.376 0.816 Vibration 11 0.831 1.308 0.727 Vibration 12 0.899 1.152 0.556 Q Log10(Q) Ln(Q) Total Bot 0.399008D-82 -82.399019 -189.730753 Total V=0 0.878749D+16 15.943865 36.712105 Vib (Bot) 0.222515D-95 -95.652640 -220.248344 Vib (Bot) 1 0.117430D+02 1.069778 2.463255 Vib (Bot) 2 0.219305D+01 0.341050 0.785296 Vib (Bot) 3 0.936194D+00 -0.028634 -0.065932 Vib (Bot) 4 0.830955D+00 -0.080422 -0.185179 Vib (Bot) 5 0.809418D+00 -0.091827 -0.211440 Vib (Bot) 6 0.787250D+00 -0.103887 -0.239210 Vib (Bot) 7 0.587501D+00 -0.230991 -0.531877 Vib (Bot) 8 0.510273D+00 -0.292197 -0.672809 Vib (Bot) 9 0.424578D+00 -0.372043 -0.856661 Vib (Bot) 10 0.388858D+00 -0.410209 -0.944541 Vib (Bot) 11 0.354778D+00 -0.450044 -1.036264 Vib (Bot) 12 0.289858D+00 -0.537815 -1.238365 Vib (V=0) 0.490053D+03 2.690243 6.194514 Vib (V=0) 1 0.122536D+02 1.088264 2.505820 Vib (V=0) 2 0.274933D+01 0.439227 1.011358 Vib (V=0) 3 0.156135D+01 0.193500 0.445550 Vib (V=0) 4 0.146979D+01 0.167254 0.385117 Vib (V=0) 5 0.145140D+01 0.161786 0.372527 Vib (V=0) 6 0.143261D+01 0.156128 0.359498 Vib (V=0) 7 0.127146D+01 0.104304 0.240169 Vib (V=0) 8 0.121441D+01 0.084365 0.194257 Vib (V=0) 9 0.115595D+01 0.062938 0.144920 Vib (V=0) 10 0.113341D+01 0.054388 0.125232 Vib (V=0) 11 0.111308D+01 0.046526 0.107131 Vib (V=0) 12 0.107794D+01 0.032596 0.075054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.369390D+06 5.567485 12.819608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025435 -0.000054018 0.000069825 2 6 0.000073536 0.000035527 -0.000050586 3 6 -0.000074304 -0.000054018 -0.000001214 4 6 0.000070692 0.000048326 -0.000090514 5 6 -0.000100348 0.000010382 0.000069031 6 6 0.000109807 0.000048326 -0.000033653 7 1 -0.000020073 0.000006232 0.000013888 8 1 -0.000037192 -0.000006778 0.000005889 9 1 0.000000250 -0.000009029 -0.000000172 10 8 0.000041397 -0.000020672 -0.000028477 11 1 -0.000037662 0.000017326 0.000000480 12 1 -0.000013915 0.000017326 0.000035000 13 1 -0.000018798 -0.000006778 0.000032627 14 1 -0.000020147 0.000006232 0.000013780 15 1 0.000013859 0.000006509 -0.000011975 16 1 0.000019776 0.000015330 -0.000003527 17 1 -0.000012774 -0.000016039 0.000008788 18 6 -0.000050689 -0.000036839 0.000034869 19 1 0.000015712 -0.000009826 -0.000018165 20 1 0.000022582 -0.000009826 -0.000008178 21 1 0.000017222 -0.000009531 -0.000011847 22 1 0.000016139 0.000006509 -0.000008661 23 1 0.000010365 0.000015330 -0.000017208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109807 RMS 0.000036578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049728 RMS 0.000013064 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 --- 0.00000 0.00247 0.00370 0.00401 0.00517 Eigenvalues --- 0.01481 0.01543 0.02310 0.03080 0.03522 Eigenvalues --- 0.03650 0.03767 0.03802 0.03993 0.04301 Eigenvalues --- 0.04428 0.04514 0.04650 0.04691 0.04758 Eigenvalues --- 0.05261 0.05581 0.05797 0.06289 0.06566 Eigenvalues --- 0.07167 0.07258 0.07643 0.08222 0.09304 Eigenvalues --- 0.10774 0.11169 0.12022 0.12070 0.13314 Eigenvalues --- 0.13981 0.14569 0.16026 0.18171 0.19986 Eigenvalues --- 0.20786 0.23633 0.24406 0.24535 0.26826 Eigenvalues --- 0.27774 0.28643 0.29636 0.32127 0.32306 Eigenvalues --- 0.32461 0.32794 0.32852 0.32922 0.33058 Eigenvalues --- 0.33477 0.33556 0.33614 0.33805 0.34064 Eigenvalues --- 0.34462 0.48607 0.48827 Angle between quadratic step and forces= 67.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085910 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.02D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90236 -0.00004 0.00000 -0.00015 -0.00015 2.90221 R2 2.90988 0.00002 0.00000 0.00028 0.00028 2.91016 R3 2.07067 0.00000 0.00000 -0.00001 -0.00001 2.07066 R4 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06367 R5 2.90236 -0.00004 0.00000 -0.00015 -0.00015 2.90221 R6 2.07401 0.00000 0.00000 -0.00000 -0.00000 2.07400 R7 2.89045 0.00003 0.00000 0.00021 0.00021 2.89067 R8 2.90988 0.00002 0.00000 0.00028 0.00028 2.91016 R9 2.07067 0.00000 0.00000 -0.00001 -0.00001 2.07066 R10 2.06368 -0.00000 0.00000 -0.00001 -0.00001 2.06367 R11 2.85056 -0.00005 0.00000 -0.00034 -0.00034 2.85023 R12 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R13 2.06486 -0.00001 0.00000 -0.00006 -0.00006 2.06480 R14 2.85056 -0.00005 0.00000 -0.00034 -0.00034 2.85023 R15 2.05689 0.00001 0.00000 0.00007 0.00007 2.05696 R16 2.95544 -0.00001 0.00000 0.00002 0.00002 2.95546 R17 2.06486 -0.00001 0.00000 -0.00006 -0.00006 2.06480 R18 2.06602 0.00001 0.00000 0.00001 0.00001 2.06603 R19 1.84523 -0.00003 0.00000 -0.00007 -0.00007 1.84516 R20 1.84523 -0.00003 0.00000 -0.00007 -0.00007 1.84516 R21 2.06491 -0.00001 0.00000 -0.00006 -0.00006 2.06486 R22 2.06491 -0.00001 0.00000 -0.00006 -0.00006 2.06486 R23 2.06736 0.00001 0.00000 0.00002 0.00002 2.06738 A1 1.95829 0.00001 0.00000 0.00002 0.00002 1.95832 A2 1.90972 -0.00000 0.00000 0.00010 0.00010 1.90982 A3 1.92706 0.00001 0.00000 0.00018 0.00018 1.92724 A4 1.91187 -0.00001 0.00000 -0.00018 -0.00018 1.91169 A5 1.89284 -0.00002 0.00000 -0.00024 -0.00024 1.89260 A6 1.86147 0.00001 0.00000 0.00011 0.00011 1.86158 A7 1.92236 -0.00001 0.00000 0.00013 0.00013 1.92248 A8 1.87978 0.00001 0.00000 0.00008 0.00008 1.87986 A9 1.94579 0.00000 0.00000 -0.00006 -0.00006 1.94573 A10 1.87978 0.00001 0.00000 0.00008 0.00008 1.87986 A11 1.94579 0.00000 0.00000 -0.00006 -0.00006 1.94573 A12 1.88756 -0.00001 0.00000 -0.00016 -0.00016 1.88739 A13 1.95829 0.00001 0.00000 0.00002 0.00002 1.95832 A14 1.90972 -0.00000 0.00000 0.00010 0.00010 1.90982 A15 1.92706 0.00001 0.00000 0.00018 0.00018 1.92724 A16 1.91187 -0.00001 0.00000 -0.00018 -0.00018 1.91169 A17 1.89284 -0.00002 0.00000 -0.00024 -0.00024 1.89260 A18 1.86147 0.00001 0.00000 0.00011 0.00011 1.86158 A19 1.89609 -0.00002 0.00000 -0.00042 -0.00042 1.89567 A20 1.91729 -0.00001 0.00000 -0.00017 -0.00017 1.91712 A21 1.92470 -0.00001 0.00000 -0.00017 -0.00017 1.92453 A22 1.90593 0.00002 0.00000 0.00042 0.00042 1.90635 A23 1.93189 0.00002 0.00000 0.00030 0.00030 1.93219 A24 1.88793 -0.00001 0.00000 0.00005 0.00005 1.88798 A25 1.99437 0.00003 0.00000 0.00005 0.00005 1.99442 A26 1.96648 -0.00001 0.00000 -0.00020 -0.00020 1.96628 A27 1.85386 -0.00001 0.00000 0.00024 0.00024 1.85410 A28 1.96648 -0.00001 0.00000 -0.00020 -0.00020 1.96628 A29 1.85386 -0.00001 0.00000 0.00024 0.00024 1.85410 A30 1.81109 0.00000 0.00000 -0.00008 -0.00008 1.81102 A31 1.89609 -0.00002 0.00000 -0.00042 -0.00042 1.89567 A32 1.92470 -0.00001 0.00000 -0.00017 -0.00017 1.92453 A33 1.91729 -0.00001 0.00000 -0.00017 -0.00017 1.91712 A34 1.93189 0.00002 0.00000 0.00030 0.00030 1.93219 A35 1.90593 0.00002 0.00000 0.00042 0.00042 1.90635 A36 1.88793 -0.00001 0.00000 0.00005 0.00005 1.88798 A37 1.95634 0.00000 0.00000 0.00008 0.00008 1.95642 A38 1.95634 0.00000 0.00000 0.00008 0.00008 1.95642 A39 1.88428 0.00000 0.00000 0.00014 0.00014 1.88442 A40 1.93862 -0.00001 0.00000 -0.00006 -0.00006 1.93856 A41 1.93862 -0.00001 0.00000 -0.00006 -0.00006 1.93856 A42 1.93677 -0.00001 0.00000 -0.00011 -0.00011 1.93666 A43 1.88275 0.00001 0.00000 0.00017 0.00017 1.88291 A44 1.88236 0.00001 0.00000 0.00004 0.00004 1.88240 A45 1.88236 0.00001 0.00000 0.00004 0.00004 1.88240 D1 -0.95838 -0.00000 0.00000 0.00033 0.00033 -0.95805 D2 1.08714 0.00000 0.00000 0.00054 0.00054 1.08767 D3 -3.12797 -0.00000 0.00000 0.00035 0.00035 -3.12761 D4 1.16743 -0.00001 0.00000 0.00019 0.00019 1.16762 D5 -3.07023 -0.00000 0.00000 0.00040 0.00040 -3.06984 D6 -1.00215 -0.00001 0.00000 0.00021 0.00021 -1.00194 D7 -3.07209 0.00001 0.00000 0.00049 0.00049 -3.07160 D8 -1.02658 0.00001 0.00000 0.00070 0.00070 -1.02588 D9 1.04150 0.00001 0.00000 0.00052 0.00052 1.04202 D10 0.96507 -0.00000 0.00000 0.00014 0.00014 0.96521 D11 3.08517 0.00000 0.00000 0.00014 0.00013 3.08530 D12 -1.11874 -0.00001 0.00000 -0.00002 -0.00002 -1.11876 D13 -1.15951 -0.00000 0.00000 0.00012 0.00012 -1.15940 D14 0.96059 0.00000 0.00000 0.00011 0.00011 0.96070 D15 3.03986 -0.00001 0.00000 -0.00004 -0.00004 3.03982 D16 3.09836 0.00001 0.00000 0.00021 0.00021 3.09857 D17 -1.06473 0.00001 0.00000 0.00021 0.00021 -1.06451 D18 1.01455 -0.00000 0.00000 0.00006 0.00006 1.01461 D19 0.95838 0.00000 0.00000 -0.00033 -0.00033 0.95805 D20 -1.16743 0.00001 0.00000 -0.00019 -0.00019 -1.16762 D21 3.07209 -0.00001 0.00000 -0.00049 -0.00049 3.07160 D22 -1.08714 -0.00000 0.00000 -0.00054 -0.00054 -1.08767 D23 3.07023 0.00000 0.00000 -0.00040 -0.00040 3.06984 D24 1.02658 -0.00001 0.00000 -0.00070 -0.00070 1.02588 D25 3.12797 0.00000 0.00000 -0.00035 -0.00035 3.12761 D26 1.00215 0.00001 0.00000 -0.00021 -0.00021 1.00194 D27 -1.04150 -0.00001 0.00000 -0.00052 -0.00052 -1.04202 D28 -3.11119 -0.00001 0.00000 -0.00002 -0.00002 -3.11122 D29 -1.01565 -0.00000 0.00000 0.00010 0.00010 -1.01554 D30 1.07817 -0.00000 0.00000 0.00004 0.00004 1.07821 D31 1.01565 0.00000 0.00000 -0.00010 -0.00010 1.01554 D32 3.11119 0.00001 0.00000 0.00002 0.00002 3.11122 D33 -1.07817 0.00000 0.00000 -0.00004 -0.00004 -1.07821 D34 -1.04777 -0.00000 0.00000 -0.00006 -0.00006 -1.04784 D35 1.04777 0.00000 0.00000 0.00006 0.00006 1.04784 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.96507 0.00000 0.00000 -0.00014 -0.00014 -0.96521 D38 1.11874 0.00001 0.00000 0.00002 0.00002 1.11876 D39 -3.08517 -0.00000 0.00000 -0.00014 -0.00013 -3.08530 D40 1.15951 0.00000 0.00000 -0.00012 -0.00012 1.15940 D41 -3.03986 0.00001 0.00000 0.00004 0.00004 -3.03982 D42 -0.96059 -0.00000 0.00000 -0.00011 -0.00011 -0.96070 D43 -3.09836 -0.00001 0.00000 -0.00021 -0.00021 -3.09857 D44 -1.01455 0.00000 0.00000 -0.00006 -0.00006 -1.01461 D45 1.06473 -0.00001 0.00000 -0.00021 -0.00021 1.06451 D46 1.00994 0.00001 0.00000 0.00101 0.00101 1.01095 D47 -1.26389 0.00000 0.00000 0.00144 0.00144 -1.26245 D48 3.04775 0.00001 0.00000 0.00149 0.00149 3.04924 D49 -1.08097 0.00001 0.00000 0.00122 0.00122 -1.07975 D50 2.92839 0.00001 0.00000 0.00165 0.00165 2.93004 D51 0.95684 0.00002 0.00000 0.00170 0.00170 0.95854 D52 3.12563 -0.00000 0.00000 0.00071 0.00071 3.12634 D53 0.85180 -0.00001 0.00000 0.00115 0.00115 0.85294 D54 -1.11975 0.00000 0.00000 0.00120 0.00120 -1.11855 D55 -1.00994 -0.00001 0.00000 -0.00101 -0.00101 -1.01095 D56 -3.12563 0.00000 0.00000 -0.00071 -0.00071 -3.12634 D57 1.08097 -0.00001 0.00000 -0.00122 -0.00122 1.07975 D58 1.26389 -0.00000 0.00000 -0.00144 -0.00144 1.26245 D59 -0.85180 0.00001 0.00000 -0.00115 -0.00115 -0.85294 D60 -2.92839 -0.00001 0.00000 -0.00165 -0.00165 -2.93004 D61 -3.04775 -0.00001 0.00000 -0.00149 -0.00149 -3.04924 D62 1.11975 -0.00000 0.00000 -0.00120 -0.00120 1.11855 D63 -0.95684 -0.00002 0.00000 -0.00170 -0.00170 -0.95854 D64 1.01555 -0.00002 0.00000 -0.00031 -0.00031 1.01524 D65 3.13776 -0.00001 0.00000 -0.00001 -0.00001 3.13775 D66 -3.13776 0.00001 0.00000 0.00001 0.00001 -3.13775 D67 -1.01555 0.00002 0.00000 0.00031 0.00031 -1.01524 D68 -1.06110 -0.00000 0.00000 -0.00015 -0.00015 -1.06125 D69 1.06110 0.00000 0.00000 0.00015 0.00015 1.06125 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.000859 0.001200 YES Predicted change in Energy=-1.785032D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0975 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5297 -DE/DX = 0.0 ! ! R8 R(3,4) 1.54 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0957 -DE/DX = 0.0 ! ! R10 R(3,16) 1.092 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0933 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5083 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0885 -DE/DX = 0.0 ! ! R16 R(5,10) 1.564 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9764 -DE/DX = 0.0 ! ! R20 R(10,12) 0.9764 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0927 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0927 -DE/DX = 0.0 ! ! R23 R(18,21) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.2033 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.4247 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.4227 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.532 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.438 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.6607 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1502 -DE/DX = 0.0 ! ! A8 A(1,2,17) 107.7081 -DE/DX = 0.0 ! ! A9 A(1,2,18) 111.4823 -DE/DX = 0.0 ! ! A10 A(3,2,17) 107.7081 -DE/DX = 0.0 ! ! A11 A(3,2,18) 111.4823 -DE/DX = 0.0 ! ! A12 A(17,2,18) 108.1396 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2033 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.4247 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4227 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.532 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.438 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.6607 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.6138 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.8429 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.2675 -DE/DX = 0.0 ! ! A22 A(5,4,13) 109.2259 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.7064 -DE/DX = 0.0 ! ! A24 A(13,4,14) 108.173 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.272 -DE/DX = 0.0 ! ! A26 A(4,5,9) 112.6593 -DE/DX = 0.0 ! ! A27 A(4,5,10) 106.2322 -DE/DX = 0.0 ! ! A28 A(6,5,9) 112.6593 -DE/DX = 0.0 ! ! A29 A(6,5,10) 106.2322 -DE/DX = 0.0 ! ! A30 A(9,5,10) 103.7636 -DE/DX = 0.0 ! ! A31 A(1,6,5) 108.6138 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.2675 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8429 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.7064 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.2259 -DE/DX = 0.0 ! ! A36 A(7,6,8) 108.173 -DE/DX = 0.0 ! ! A37 A(5,10,11) 112.0947 -DE/DX = 0.0 ! ! A38 A(5,10,12) 112.0947 -DE/DX = 0.0 ! ! A39 A(11,10,12) 107.9694 -DE/DX = 0.0 ! ! A40 A(2,18,19) 111.0711 -DE/DX = 0.0 ! ! A41 A(2,18,20) 111.0711 -DE/DX = 0.0 ! ! A42 A(2,18,21) 110.9622 -DE/DX = 0.0 ! ! A43 A(19,18,20) 107.883 -DE/DX = 0.0 ! ! A44 A(19,18,21) 107.8535 -DE/DX = 0.0 ! ! A45 A(20,18,21) 107.8535 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8923 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 62.3192 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -179.1991 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.8999 -DE/DX = 0.0 ! ! D5 D(22,1,2,17) -175.8886 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -57.4069 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -175.99 -DE/DX = 0.0 ! ! D8 D(23,1,2,17) -58.7785 -DE/DX = 0.0 ! ! D9 D(23,1,2,18) 59.7032 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.3024 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.7749 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.1002 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -66.4285 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 55.0441 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 174.1689 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 177.5352 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -60.9922 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 58.1327 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8923 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -66.8999 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 175.99 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -62.3192 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 175.8886 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 58.7785 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 179.1991 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 57.4069 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -59.7032 -DE/DX = 0.0 ! ! D28 D(1,2,18,19) -178.2596 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) -58.1864 -DE/DX = 0.0 ! ! D30 D(1,2,18,21) 61.777 -DE/DX = 0.0 ! ! D31 D(3,2,18,19) 58.1864 -DE/DX = 0.0 ! ! D32 D(3,2,18,20) 178.2596 -DE/DX = 0.0 ! ! D33 D(3,2,18,21) -61.777 -DE/DX = 0.0 ! ! D34 D(17,2,18,19) -60.0366 -DE/DX = 0.0 ! ! D35 D(17,2,18,20) 60.0366 -DE/DX = 0.0 ! ! D36 D(17,2,18,21) 180.0 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -55.3024 -DE/DX = 0.0 ! ! D38 D(2,3,4,13) 64.1002 -DE/DX = 0.0 ! ! D39 D(2,3,4,14) -176.7749 -DE/DX = 0.0 ! ! D40 D(15,3,4,5) 66.4285 -DE/DX = 0.0 ! ! D41 D(15,3,4,13) -174.1689 -DE/DX = 0.0 ! ! D42 D(15,3,4,14) -55.0441 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) -177.5352 -DE/DX = 0.0 ! ! D44 D(16,3,4,13) -58.1327 -DE/DX = 0.0 ! ! D45 D(16,3,4,14) 60.9922 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 57.9231 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -72.3332 -DE/DX = 0.0 ! ! D48 D(3,4,5,10) 174.7084 -DE/DX = 0.0 ! ! D49 D(13,4,5,6) -61.8649 -DE/DX = 0.0 ! ! D50 D(13,4,5,9) 167.8788 -DE/DX = 0.0 ! ! D51 D(13,4,5,10) 54.9204 -DE/DX = 0.0 ! ! D52 D(14,4,5,6) 179.1263 -DE/DX = 0.0 ! ! D53 D(14,4,5,9) 48.8701 -DE/DX = 0.0 ! ! D54 D(14,4,5,10) -64.0884 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -57.9231 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -179.1263 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 61.8649 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 72.3332 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -48.8701 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -167.8788 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) -174.7084 -DE/DX = 0.0 ! ! D62 D(10,5,6,7) 64.0884 -DE/DX = 0.0 ! ! D63 D(10,5,6,8) -54.9204 -DE/DX = 0.0 ! ! D64 D(4,5,10,11) 58.1692 -DE/DX = 0.0 ! ! D65 D(4,5,10,12) 179.78 -DE/DX = 0.0 ! ! D66 D(6,5,10,11) -179.78 -DE/DX = 0.0 ! ! D67 D(6,5,10,12) -58.1692 -DE/DX = 0.0 ! ! D68 D(9,5,10,11) -60.8054 -DE/DX = 0.0 ! ! D69 D(9,5,10,12) 60.8054 -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 0.414127D+01 0.105260D+02 0.351111D+02 x 0.301838D+01 0.767196D+01 0.255909D+02 y 0.193083D+01 0.490767D+01 0.163702D+02 z -0.207638D+01 -0.527763D+01 -0.176043D+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 0.109028D+03 0.161563D+02 0.179763D+02 aniso 0.219701D+02 0.325563D+01 0.362237D+01 xx 0.111226D+03 0.164820D+02 0.183387D+02 yx 0.100633D+02 0.149122D+01 0.165921D+01 yy 0.106524D+03 0.157852D+02 0.175634D+02 zx -0.247066D+01 -0.366115D+00 -0.407358D+00 zy -0.692265D+01 -0.102583D+01 -0.114139D+01 zz 0.109334D+03 0.162016D+02 0.180268D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00458768 0.01500428 0.02479375 6 2.10443753 -1.35139630 -1.44056973 6 4.60529367 -1.20260632 0.02479375 6 4.35137830 -2.21976027 2.73926452 6 2.24790368 -0.80931363 4.04760483 6 -0.27789080 -0.99459024 2.73926452 1 -1.70941335 0.08812747 3.76010993 1 -0.87622238 -2.97154732 2.69384607 1 2.76064556 1.12806654 4.51070584 8 1.90721606 -2.09659183 6.68606307 1 3.46054442 -2.06072793 7.68142837 1 0.57498565 -1.29704363 7.68142837 1 3.89344361 -4.23387441 2.69384607 1 6.13107422 -1.98691509 3.76010993 1 5.25528033 0.76263802 0.07949566 1 6.07225012 -2.28400978 -0.94338598 1 1.57506176 -3.35162714 -1.58318171 6 2.38256462 -0.30050122 -4.11881202 1 3.83950388 -1.31970035 -5.16877921 1 0.61219999 -0.46557070 -5.16877921 1 2.91139418 1.69766580 -4.07828811 1 0.41183594 2.04449111 0.07949566 1 -1.80525312 -0.19917075 -0.94338598 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.414127D+01 0.105260D+02 0.351111D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.414127D+01 0.105260D+02 0.351111D+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 0.109028D+03 0.161563D+02 0.179763D+02 aniso 0.219701D+02 0.325563D+01 0.362237D+01 xx 0.106993D+03 0.158548D+02 0.176408D+02 yx -0.242263D+01 -0.358996D+00 -0.399437D+00 yy 0.984806D+02 0.145933D+02 0.162373D+02 zx -0.109084D+01 -0.161645D+00 -0.179855D+00 zy -0.412170D+01 -0.610773D+00 -0.679576D+00 zz 0.121610D+03 0.180207D+02 0.200508D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\0 5-Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H15O(+1) protonated trans 4-methycyclohexanol iso mer 2 Cs\\1,1\C,0.0129286132,-0.0012225968,-0.0085108281\C,0.002113415 4,0.0041089303,1.5273061068\C,1.4402600941,-0.0012225965,2.0663652467\ C,2.2785619785,1.1592375499,1.499176396\C,2.2328504464,1.0956653162,-0 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EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 1 hours 38 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 13.3 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 5 06:10:23 2021.