Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/562431/Gau-17773.inp" -scrdir="/scratch/webmo-13362/562431/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17774. 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 4-Feb-2021 ****************************************** ---------------------------------------------------------------------- #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; ---------------------------------------- C7H14O cis 4-methylcyclohexanol isomer 1 ---------------------------------------- Symbolic Z-matrix: Charge = 0 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 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 C 2 B16 1 A15 6 D14 0 H 17 B17 2 A16 1 D15 0 H 17 B18 2 A17 1 D16 0 H 17 B19 2 A18 1 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.5384 B2 1.53839 B3 1.53548 B4 1.53611 B5 1.53568 B6 1.1164 B7 1.11598 B8 1.40998 B9 0.94227 B10 1.11888 B11 1.11595 B12 1.11638 B13 1.11533 B14 1.11636 B15 1.11803 B16 1.53747 B17 1.11422 B18 1.1144 B19 1.1139 B20 1.1154 B21 1.11634 A1 110.20997 A2 111.32555 A3 111.68424 A4 111.33386 A5 110.02427 A6 109.06032 A7 109.72233 A8 107.41202 A9 109.73248 A10 109.15106 A11 110.03025 A12 109.56044 A13 109.84641 A14 108.31863 A15 110.95342 A16 111.17869 A17 111.18093 A18 111.26232 A19 109.54827 A20 109.88905 D1 56.62118 D2 -55.86236 D3 -56.26197 D4 177.67183 D5 -65.34687 D6 67.73403 D7 61.18033 D8 -175.54569 D9 64.78086 D10 -178.19377 D11 -64.74737 D12 178.01496 D13 62.07591 D14 -179.53755 D15 -179.23237 D16 -59.56238 D17 60.62605 D18 65.152 D19 -177.74038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5384 estimate D2E/DX2 ! ! R2 R(1,6) 1.5357 estimate D2E/DX2 ! ! R3 R(1,21) 1.1154 estimate D2E/DX2 ! ! R4 R(1,22) 1.1163 estimate D2E/DX2 ! ! R5 R(2,3) 1.5384 estimate D2E/DX2 ! ! R6 R(2,16) 1.118 estimate D2E/DX2 ! ! R7 R(2,17) 1.5375 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,14) 1.1153 estimate D2E/DX2 ! ! R10 R(3,15) 1.1164 estimate D2E/DX2 ! ! R11 R(4,5) 1.5361 estimate D2E/DX2 ! ! R12 R(4,12) 1.116 estimate D2E/DX2 ! ! R13 R(4,13) 1.1164 estimate D2E/DX2 ! ! R14 R(5,6) 1.5365 estimate D2E/DX2 ! ! R15 R(5,9) 1.41 estimate D2E/DX2 ! ! R16 R(5,11) 1.1189 estimate D2E/DX2 ! ! R17 R(6,7) 1.1164 estimate D2E/DX2 ! ! R18 R(6,8) 1.116 estimate D2E/DX2 ! ! R19 R(9,10) 0.9423 estimate D2E/DX2 ! ! R20 R(17,18) 1.1142 estimate D2E/DX2 ! ! R21 R(17,19) 1.1144 estimate D2E/DX2 ! ! R22 R(17,20) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3339 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.5483 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.889 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.6205 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.4886 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.8553 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.21 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.3186 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.9534 estimate D2E/DX2 ! ! A10 A(3,2,16) 108.3182 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.9343 estimate D2E/DX2 ! ! A12 A(16,2,17) 108.004 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3256 estimate D2E/DX2 ! ! A14 A(2,3,14) 109.5604 estimate D2E/DX2 ! ! A15 A(2,3,15) 109.8464 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.5822 estimate D2E/DX2 ! ! A17 A(4,3,15) 109.4488 estimate D2E/DX2 ! ! A18 A(14,3,15) 106.9771 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.6842 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.1511 estimate D2E/DX2 ! ! A21 A(3,4,13) 110.0303 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.038 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.8983 estimate D2E/DX2 ! ! A24 A(12,4,13) 106.9123 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.1915 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.5541 estimate D2E/DX2 ! ! A27 A(4,5,11) 110.002 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.7223 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.7325 estimate D2E/DX2 ! ! A30 A(9,5,11) 106.5271 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.9399 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.0243 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.0603 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.8107 estimate D2E/DX2 ! ! A35 A(5,6,8) 108.944 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.9227 estimate D2E/DX2 ! ! A37 A(5,9,10) 107.412 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.1787 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.1809 estimate D2E/DX2 ! ! A40 A(2,17,20) 111.2623 estimate D2E/DX2 ! ! A41 A(18,17,19) 107.4488 estimate D2E/DX2 ! ! A42 A(18,17,20) 107.7785 estimate D2E/DX2 ! ! A43 A(19,17,20) 107.8143 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.262 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 62.0759 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -179.5375 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 65.152 estimate D2E/DX2 ! ! D5 D(21,1,2,16) -176.5101 estimate D2E/DX2 ! ! D6 D(21,1,2,17) -58.1236 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -177.7404 estimate D2E/DX2 ! ! D8 D(22,1,2,16) -59.4025 estimate D2E/DX2 ! ! D9 D(22,1,2,17) 58.984 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.2813 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.6718 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.3469 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -66.0905 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 56.3 estimate D2E/DX2 ! ! D15 D(21,1,6,8) 173.2813 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 176.9927 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -60.6168 estimate D2E/DX2 ! ! D18 D(22,1,6,8) 56.3645 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.6212 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -64.7474 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 178.015 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -61.717 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 176.9145 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 59.6768 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 179.9079 estimate D2E/DX2 ! ! D26 D(17,2,3,14) 58.5393 estimate D2E/DX2 ! ! D27 D(17,2,3,15) -58.6983 estimate D2E/DX2 ! ! D28 D(1,2,17,18) -179.2324 estimate D2E/DX2 ! ! D29 D(1,2,17,19) -59.5624 estimate D2E/DX2 ! ! D30 D(1,2,17,20) 60.6261 estimate D2E/DX2 ! ! D31 D(3,2,17,18) 57.9096 estimate D2E/DX2 ! ! D32 D(3,2,17,19) 177.5796 estimate D2E/DX2 ! ! D33 D(3,2,17,20) -62.2319 estimate D2E/DX2 ! ! D34 D(16,2,17,18) -60.6556 estimate D2E/DX2 ! ! D35 D(16,2,17,19) 59.0144 estimate D2E/DX2 ! ! D36 D(16,2,17,20) 179.2029 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -55.8624 estimate D2E/DX2 ! ! D38 D(2,3,4,12) 64.7809 estimate D2E/DX2 ! ! D39 D(2,3,4,13) -178.1938 estimate D2E/DX2 ! ! D40 D(14,3,4,5) 65.4935 estimate D2E/DX2 ! ! D41 D(14,3,4,12) -173.8633 estimate D2E/DX2 ! ! D42 D(14,3,4,13) -56.8379 estimate D2E/DX2 ! ! D43 D(15,3,4,5) -177.4877 estimate D2E/DX2 ! ! D44 D(15,3,4,12) -56.8445 estimate D2E/DX2 ! ! D45 D(15,3,4,13) 60.1809 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 53.8385 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -67.6143 estimate D2E/DX2 ! ! D48 D(3,4,5,11) 175.607 estimate D2E/DX2 ! ! D49 D(12,4,5,6) -66.8707 estimate D2E/DX2 ! ! D50 D(12,4,5,9) 171.6765 estimate D2E/DX2 ! ! D51 D(12,4,5,11) 54.8978 estimate D2E/DX2 ! ! D52 D(13,4,5,6) 176.2455 estimate D2E/DX2 ! ! D53 D(13,4,5,9) 54.7928 estimate D2E/DX2 ! ! D54 D(13,4,5,11) -61.986 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -53.6204 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -176.1326 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 67.0754 estimate D2E/DX2 ! ! D58 D(9,5,6,1) 67.734 estimate D2E/DX2 ! ! D59 D(9,5,6,7) -54.7782 estimate D2E/DX2 ! ! D60 D(9,5,6,8) -171.5702 estimate D2E/DX2 ! ! D61 D(11,5,6,1) -175.5457 estimate D2E/DX2 ! ! D62 D(11,5,6,7) 61.9421 estimate D2E/DX2 ! ! D63 D(11,5,6,8) -54.8499 estimate D2E/DX2 ! ! D64 D(4,5,9,10) -176.4862 estimate D2E/DX2 ! ! D65 D(6,5,9,10) 61.1803 estimate D2E/DX2 ! ! D66 D(11,5,9,10) -57.5377 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= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.538397 3 6 0 1.443675 0.000000 2.069851 4 6 0 2.239556 1.194412 1.524271 5 6 0 2.229689 1.229174 -0.011416 6 6 0 0.794465 1.189539 -0.558682 7 1 0 0.815903 1.144918 -1.673987 8 1 0 0.274704 2.137371 -0.281434 9 8 0 2.960622 0.132719 -0.512978 10 1 0 2.981373 0.213309 -1.451570 11 1 0 2.747948 2.151053 -0.376698 12 1 0 1.792580 2.140302 1.912673 13 1 0 3.291259 1.155309 1.896697 14 1 0 1.948986 -0.950527 1.778104 15 1 0 1.436809 0.036372 3.185598 16 1 0 -0.503804 0.934185 1.889796 17 6 0 -0.787774 -1.200386 2.088209 18 1 0 -0.801833 -1.196440 3.202331 19 1 0 -1.846386 -1.180588 1.740595 20 1 0 -0.338355 -2.164337 1.757149 21 1 0 0.441688 -0.953802 -0.373213 22 1 0 -1.048936 0.041389 -0.379778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538397 0.000000 3 C 2.523585 1.538389 0.000000 4 C 2.960681 2.538194 1.535481 0.000000 5 C 2.546078 2.980655 2.541723 1.536112 0.000000 6 C 1.535677 2.538487 2.957307 2.535153 1.536535 7 H 2.186039 3.506557 3.965004 3.501156 2.184041 8 H 2.173252 2.820568 3.385763 2.830263 2.172487 9 O 3.007664 3.604308 2.998291 2.407803 1.409979 10 H 3.322821 4.227764 3.848431 3.220013 1.916000 11 H 3.510006 3.980682 3.509096 2.187991 1.118875 12 H 3.384162 2.816792 2.174243 1.115953 2.173324 13 H 3.970464 3.506494 2.185929 1.116383 2.184784 14 H 2.804229 2.181630 1.115328 2.179363 2.834126 15 H 3.494821 2.186096 1.116361 2.178409 3.503189 16 H 2.167453 1.118035 2.167440 2.779811 3.342695 17 C 2.534193 1.537468 2.533896 3.901001 4.406390 18 H 3.511314 2.200700 2.785011 4.216883 5.040030 19 H 2.798679 2.200867 3.510940 4.730998 5.048850 20 H 2.808276 2.201521 2.820952 4.240407 4.608535 21 H 1.115399 2.181531 2.807540 3.383430 2.844860 22 H 1.116338 2.186635 3.495069 3.971025 3.506552 6 7 8 9 10 6 C 0.000000 7 H 1.116403 0.000000 8 H 1.115977 1.793618 0.000000 9 O 2.410641 2.640512 3.359524 0.000000 10 H 2.555942 2.367831 3.520979 0.942273 0.000000 11 H 2.184884 2.535362 2.475115 2.034078 2.228158 12 H 2.829802 3.848223 2.667970 3.358347 4.055202 13 H 3.502004 4.344799 3.848156 2.638474 3.492031 14 H 3.372443 4.194246 4.071859 2.728715 3.584847 15 H 3.970142 5.022944 4.217226 4.001344 4.890839 16 H 2.783120 3.806125 2.601533 4.291611 4.881685 17 C 3.901443 4.714483 4.229030 4.753296 5.360508 18 H 4.731415 5.646017 4.940633 5.452179 6.161074 19 H 4.228271 4.914787 4.426792 5.469068 5.953161 20 H 4.230230 4.904710 4.799621 4.616622 5.193233 21 H 2.180083 2.497333 3.097040 2.746833 2.995830 22 H 2.179079 2.523961 2.480894 4.012809 4.173929 11 12 13 14 15 11 H 0.000000 12 H 2.480738 0.000000 13 H 2.540672 1.793462 0.000000 14 H 3.860221 3.097708 2.500061 0.000000 15 H 4.345216 2.484639 2.520370 1.793693 0.000000 16 H 4.146281 2.593958 3.801506 3.095286 2.500230 17 C 5.459784 4.224836 4.714285 2.765584 2.771752 18 H 6.051123 4.419055 4.897837 3.107395 2.555705 19 H 6.057282 4.929503 5.645899 3.802524 3.787928 20 H 5.718492 4.805725 4.920734 2.589537 3.167775 21 H 3.867682 4.077213 4.209619 2.626809 3.825683 22 H 4.343618 4.211292 5.025977 3.824642 4.346362 16 17 18 19 20 16 H 0.000000 17 C 2.162499 0.000000 18 H 2.520145 1.114218 0.000000 19 H 2.509393 1.114400 1.796668 0.000000 20 H 3.105771 1.113903 1.800053 1.800610 0.000000 21 H 3.095103 2.762423 3.793381 3.123284 2.571441 22 H 2.499044 2.775099 3.797998 2.573934 3.152239 21 22 21 H 0.000000 22 H 1.792319 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528729 -1.262873 0.035375 2 6 0 -1.345825 -0.004780 -0.305536 3 6 0 -0.570957 1.259414 0.104385 4 6 0 0.810736 1.308643 -0.563599 5 6 0 1.633985 0.048204 -0.258322 6 6 0 0.856810 -1.225328 -0.625818 7 1 0 1.445865 -2.126523 -0.330489 8 1 0 0.732977 -1.267056 -1.734118 9 8 0 1.968239 0.023096 1.111235 10 1 0 2.516305 -0.729987 1.253957 11 1 0 2.600456 0.076664 -0.821355 12 1 0 0.680335 1.399579 -1.668170 13 1 0 1.366376 2.216301 -0.226359 14 1 0 -0.451153 1.280895 1.213052 15 1 0 -1.153093 2.169081 -0.178258 16 1 0 -1.503174 0.022868 -1.412098 17 6 0 -2.726377 -0.046080 0.369874 18 1 0 -3.326738 0.857091 0.114276 19 1 0 -3.308484 -0.938032 0.042064 20 1 0 -2.632341 -0.089293 1.478959 21 1 0 -0.413640 -1.344679 1.141800 22 1 0 -1.077464 -2.174881 -0.301291 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3179840 1.5378978 1.3078497 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.0302704399 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.16D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 6526875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1448 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1454 470. Error on total polarization charges = 0.01537 SCF Done: E(RB3LYP) = -350.520033411 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0054 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12286 -10.21964 -10.17069 -10.16774 -10.16593 Alpha occ. eigenvalues -- -10.16344 -10.16330 -10.15957 -1.03746 -0.82773 Alpha occ. eigenvalues -- -0.75420 -0.74001 -0.66832 -0.61040 -0.58558 Alpha occ. eigenvalues -- -0.55467 -0.50028 -0.48138 -0.44861 -0.43602 Alpha occ. eigenvalues -- -0.42394 -0.40388 -0.39452 -0.38145 -0.36966 Alpha occ. eigenvalues -- -0.35338 -0.34786 -0.33630 -0.31832 -0.30973 Alpha occ. eigenvalues -- -0.29582 -0.27244 Alpha virt. eigenvalues -- -0.00037 0.01510 0.02027 0.02446 0.03765 Alpha virt. eigenvalues -- 0.04423 0.04872 0.05685 0.05856 0.06966 Alpha virt. eigenvalues -- 0.07765 0.08232 0.08794 0.09525 0.09896 Alpha virt. eigenvalues -- 0.10139 0.11810 0.12907 0.13578 0.14053 Alpha virt. eigenvalues -- 0.14459 0.15192 0.15522 0.16714 0.17014 Alpha virt. eigenvalues -- 0.17879 0.18276 0.18581 0.18841 0.19403 Alpha virt. eigenvalues -- 0.19756 0.20221 0.20998 0.21946 0.22543 Alpha virt. eigenvalues -- 0.22576 0.23684 0.24002 0.25484 0.25772 Alpha virt. eigenvalues -- 0.25980 0.26558 0.27681 0.28724 0.29341 Alpha virt. eigenvalues -- 0.29834 0.30867 0.31125 0.32264 0.32960 Alpha virt. eigenvalues -- 0.33535 0.34759 0.35810 0.38949 0.40282 Alpha virt. eigenvalues -- 0.41805 0.43685 0.46056 0.46813 0.46857 Alpha virt. eigenvalues -- 0.48891 0.49912 0.51703 0.52926 0.54111 Alpha virt. eigenvalues -- 0.55390 0.55958 0.56285 0.57730 0.58200 Alpha virt. eigenvalues -- 0.59919 0.61677 0.62439 0.62879 0.63042 Alpha virt. eigenvalues -- 0.64539 0.64735 0.66171 0.66279 0.69318 Alpha virt. eigenvalues -- 0.69451 0.70052 0.70520 0.71722 0.73032 Alpha virt. eigenvalues -- 0.73393 0.74108 0.74444 0.74935 0.77188 Alpha virt. eigenvalues -- 0.81221 0.84823 0.85452 0.86422 0.87829 Alpha virt. eigenvalues -- 0.91564 0.91728 0.93084 0.95191 0.98192 Alpha virt. eigenvalues -- 0.98320 1.00787 1.02213 1.04558 1.07613 Alpha virt. eigenvalues -- 1.10267 1.12002 1.13555 1.14882 1.15500 Alpha virt. eigenvalues -- 1.16839 1.19746 1.23257 1.25293 1.26075 Alpha virt. eigenvalues -- 1.27090 1.27927 1.29809 1.31958 1.32645 Alpha virt. eigenvalues -- 1.32888 1.35191 1.36806 1.37555 1.37910 Alpha virt. eigenvalues -- 1.38590 1.40229 1.41180 1.42757 1.43779 Alpha virt. eigenvalues -- 1.44452 1.47359 1.49744 1.52119 1.56047 Alpha virt. eigenvalues -- 1.60315 1.62483 1.70812 1.73699 1.75283 Alpha virt. eigenvalues -- 1.77126 1.78469 1.79386 1.83372 1.83993 Alpha virt. eigenvalues -- 1.86895 1.91484 1.93703 1.95478 1.97292 Alpha virt. eigenvalues -- 2.00505 2.01910 2.06404 2.10628 2.11674 Alpha virt. eigenvalues -- 2.13734 2.14639 2.18511 2.19766 2.21055 Alpha virt. eigenvalues -- 2.22323 2.23024 2.25063 2.26396 2.28949 Alpha virt. eigenvalues -- 2.31296 2.32558 2.33061 2.34336 2.36016 Alpha virt. eigenvalues -- 2.36872 2.38439 2.41532 2.43830 2.44245 Alpha virt. eigenvalues -- 2.48063 2.49829 2.54904 2.56136 2.62390 Alpha virt. eigenvalues -- 2.66260 2.66877 2.68800 2.70444 2.74877 Alpha virt. eigenvalues -- 2.77829 2.79831 2.81269 2.84681 2.85557 Alpha virt. eigenvalues -- 2.87105 2.87642 2.88655 2.90425 2.94509 Alpha virt. eigenvalues -- 2.99374 3.02133 3.04179 3.05796 3.13235 Alpha virt. eigenvalues -- 3.25113 3.28949 3.29319 3.30432 3.34405 Alpha virt. eigenvalues -- 3.34917 3.36500 3.37904 3.39378 3.44515 Alpha virt. eigenvalues -- 3.47544 3.49100 3.49941 3.50449 3.53950 Alpha virt. eigenvalues -- 3.54667 3.56645 3.59015 3.60257 3.60898 Alpha virt. eigenvalues -- 3.62120 3.66274 3.67024 3.67411 3.70323 Alpha virt. eigenvalues -- 3.71219 3.73561 3.74031 3.76317 3.78092 Alpha virt. eigenvalues -- 3.79924 3.82090 3.85737 3.88381 3.95031 Alpha virt. eigenvalues -- 3.98311 4.02705 4.08157 4.13459 4.20513 Alpha virt. eigenvalues -- 4.21231 4.21321 4.23684 4.24124 4.25914 Alpha virt. eigenvalues -- 4.34399 4.37800 4.39751 4.49006 4.51467 Alpha virt. eigenvalues -- 4.54711 4.56372 5.13155 5.48149 5.87420 Alpha virt. eigenvalues -- 6.92007 7.02126 7.08613 7.19237 7.35202 Alpha virt. eigenvalues -- 23.81965 23.90914 23.93409 23.96516 23.98981 Alpha virt. eigenvalues -- 24.01524 24.10594 50.02317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.724822 -0.090364 -0.085345 0.021094 0.051829 -0.131913 2 C -0.090364 5.430754 0.076211 0.085783 -0.005092 -0.054473 3 C -0.085345 0.076211 5.463210 -0.029507 -0.041696 0.160466 4 C 0.021094 0.085783 -0.029507 5.677174 0.191811 -0.067289 5 C 0.051829 -0.005092 -0.041696 0.191811 4.784951 0.153021 6 C -0.131913 -0.054473 0.160466 -0.067289 0.153021 5.818150 7 H -0.024519 0.008081 -0.014587 0.018585 -0.027800 0.390285 8 H -0.103399 -0.003108 0.021607 -0.004390 -0.054334 0.477982 9 O 0.067000 -0.092778 0.014399 -0.075443 0.195640 -0.019920 10 H -0.033715 0.004474 0.008306 0.001579 0.014341 0.012822 11 H 0.017874 -0.019274 0.016178 -0.047508 0.415446 -0.017690 12 H 0.007585 0.001832 -0.078164 0.449623 -0.033496 -0.013052 13 H -0.006414 0.003815 -0.039433 0.403694 -0.038052 0.022274 14 H -0.023349 -0.044392 0.469075 -0.084872 0.020171 0.004648 15 H 0.029219 -0.060310 0.396243 -0.006246 0.007413 -0.005267 16 H -0.047838 0.420745 -0.051166 -0.025206 0.023971 -0.016515 17 C 0.011367 0.097971 -0.051269 -0.095342 0.050826 -0.154233 18 H 0.024643 -0.042613 -0.018304 0.000196 0.000208 -0.000130 19 H -0.018605 -0.041295 0.025044 0.000067 -0.000242 0.000614 20 H -0.015153 -0.041728 -0.017558 -0.005190 0.001934 -0.002721 21 H 0.461750 -0.046435 -0.019160 0.008972 0.006715 -0.066984 22 H 0.403680 -0.052777 0.021647 -0.006136 0.012272 -0.018954 7 8 9 10 11 12 1 C -0.024519 -0.103399 0.067000 -0.033715 0.017874 0.007585 2 C 0.008081 -0.003108 -0.092778 0.004474 -0.019274 0.001832 3 C -0.014587 0.021607 0.014399 0.008306 0.016178 -0.078164 4 C 0.018585 -0.004390 -0.075443 0.001579 -0.047508 0.449623 5 C -0.027800 -0.054334 0.195640 0.014341 0.415446 -0.033496 6 C 0.390285 0.477982 -0.019920 0.012822 -0.017690 -0.013052 7 H 0.594630 -0.033685 -0.011275 0.003938 -0.008135 0.000041 8 H -0.033685 0.577308 0.007271 0.000105 -0.005557 -0.002307 9 O -0.011275 0.007271 8.186746 0.277938 -0.056131 0.005960 10 H 0.003938 0.000105 0.277938 0.433102 -0.009059 -0.000554 11 H -0.008135 -0.005557 -0.056131 -0.009059 0.646226 -0.006409 12 H 0.000041 -0.002307 0.005960 -0.000554 -0.006409 0.574618 13 H -0.000388 0.000008 -0.001380 0.000309 -0.006439 -0.034664 14 H 0.000003 -0.000374 -0.001503 -0.000177 -0.000405 0.007325 15 H 0.000122 -0.000051 -0.000415 0.000052 -0.000252 -0.007672 16 H 0.000007 0.001354 -0.000579 0.000061 -0.000251 0.001318 17 C -0.002192 0.000259 0.001145 -0.001116 -0.000499 0.002456 18 H 0.000018 -0.000003 0.000038 -0.000000 -0.000003 0.000022 19 H -0.000017 0.000032 0.000046 -0.000002 -0.000003 -0.000009 20 H 0.000021 0.000009 -0.000012 0.000022 -0.000003 0.000007 21 H -0.006036 0.007384 -0.001919 0.000986 -0.000395 -0.000322 22 H -0.005263 -0.007811 -0.001196 -0.000164 -0.000322 -0.000037 13 14 15 16 17 18 1 C -0.006414 -0.023349 0.029219 -0.047838 0.011367 0.024643 2 C 0.003815 -0.044392 -0.060310 0.420745 0.097971 -0.042613 3 C -0.039433 0.469075 0.396243 -0.051166 -0.051269 -0.018304 4 C 0.403694 -0.084872 -0.006246 -0.025206 -0.095342 0.000196 5 C -0.038052 0.020171 0.007413 0.023971 0.050826 0.000208 6 C 0.022274 0.004648 -0.005267 -0.016515 -0.154233 -0.000130 7 H -0.000388 0.000003 0.000122 0.000007 -0.002192 0.000018 8 H 0.000008 -0.000374 -0.000051 0.001354 0.000259 -0.000003 9 O -0.001380 -0.001503 -0.000415 -0.000579 0.001145 0.000038 10 H 0.000309 -0.000177 0.000052 0.000061 -0.001116 -0.000000 11 H -0.006439 -0.000405 -0.000252 -0.000251 -0.000499 -0.000003 12 H -0.034664 0.007325 -0.007672 0.001318 0.002456 0.000022 13 H 0.593547 -0.005644 -0.005078 0.000056 -0.002861 -0.000016 14 H -0.005644 0.577743 -0.039792 0.007650 -0.001027 -0.000282 15 H -0.005078 -0.039792 0.607209 -0.007238 -0.014318 0.004652 16 H 0.000056 0.007650 -0.007238 0.636812 -0.008950 -0.006643 17 C -0.002861 -0.001027 -0.014318 -0.008950 5.542763 0.404912 18 H -0.000016 -0.000282 0.004652 -0.006643 0.404912 0.571931 19 H 0.000018 -0.000282 -0.000118 -0.007060 0.403939 -0.027074 20 H 0.000029 0.003965 -0.000044 0.007917 0.444220 -0.032344 21 H -0.000007 0.001160 -0.000144 0.007845 -0.006608 -0.000279 22 H 0.000122 -0.000079 -0.000372 -0.007775 -0.010904 -0.000133 19 20 21 22 1 C -0.018605 -0.015153 0.461750 0.403680 2 C -0.041295 -0.041728 -0.046435 -0.052777 3 C 0.025044 -0.017558 -0.019160 0.021647 4 C 0.000067 -0.005190 0.008972 -0.006136 5 C -0.000242 0.001934 0.006715 0.012272 6 C 0.000614 -0.002721 -0.066984 -0.018954 7 H -0.000017 0.000021 -0.006036 -0.005263 8 H 0.000032 0.000009 0.007384 -0.007811 9 O 0.000046 -0.000012 -0.001919 -0.001196 10 H -0.000002 0.000022 0.000986 -0.000164 11 H -0.000003 -0.000003 -0.000395 -0.000322 12 H -0.000009 0.000007 -0.000322 -0.000037 13 H 0.000018 0.000029 -0.000007 0.000122 14 H -0.000282 0.003965 0.001160 -0.000079 15 H -0.000118 -0.000044 -0.000144 -0.000372 16 H -0.007060 0.007917 0.007845 -0.007775 17 C 0.403939 0.444220 -0.006608 -0.010904 18 H -0.027074 -0.032344 -0.000279 -0.000133 19 H 0.571387 -0.032377 -0.000253 0.004451 20 H -0.032377 0.559079 0.004322 -0.000193 21 H -0.000253 0.004322 0.579557 -0.040294 22 H 0.004451 -0.000193 -0.040294 0.607039 Mulliken charges: 1 1 C -0.240250 2 C 0.464973 3 C -0.226198 4 C -0.411449 5 C 0.270162 6 C -0.471118 7 H 0.118166 8 H 0.121701 9 O -0.493632 10 H 0.286752 11 H 0.082609 12 H 0.125900 13 H 0.116502 14 H 0.110439 15 H 0.102406 16 H 0.071487 17 C -0.610541 18 H 0.121207 19 H 0.121739 20 H 0.125798 21 H 0.110146 22 H 0.103202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026902 2 C 0.536460 3 C -0.013352 4 C -0.169047 5 C 0.352771 6 C -0.231252 9 O -0.206880 17 C -0.241797 Electronic spatial extent (au): = 1060.0725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4639 Y= -1.3255 Z= -1.5130 Tot= 2.0643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1827 YY= -51.4512 ZZ= -53.6986 XY= -3.9067 XZ= -0.5605 YZ= -2.1216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9281 YY= 0.6596 ZZ= -1.5878 XY= -3.9067 XZ= -0.5605 YZ= -2.1216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4860 YYY= -1.2211 ZZZ= 1.0341 XYY= 5.5674 XXY= -10.5552 XXZ= 0.0235 XZZ= 1.8574 YZZ= -2.8784 YYZ= 1.6081 XYZ= -5.5228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.9842 YYYY= -389.6456 ZZZZ= -201.4290 XXXY= -30.6212 XXXZ= 24.6523 YYYX= -4.7702 YYYZ= -2.3488 ZZZX= 8.2824 ZZZY= -5.8047 XXYY= -199.7375 XXZZ= -180.3516 YYZZ= -100.2173 XXYZ= -14.5163 YYXZ= 10.5602 ZZXY= -7.7137 N-N= 4.130302704399D+02 E-N=-1.641202633249D+03 KE= 3.486265218166D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006304893 -0.003463001 -0.005858204 2 6 -0.005486906 -0.003187468 0.003769265 3 6 0.003055047 -0.003327249 0.008083060 4 6 0.008573586 0.003839566 0.005254708 5 6 -0.003581624 0.024031727 -0.002040063 6 6 -0.007384269 0.008818038 -0.006198836 7 1 0.000565062 0.001967846 0.012473587 8 1 0.006183899 -0.009418302 -0.003929934 9 8 0.010971306 -0.017195667 0.021110867 10 1 0.001648201 -0.000196560 -0.023482239 11 1 -0.009186859 -0.005978286 0.007586149 12 1 0.005701502 -0.010045771 -0.006361000 13 1 -0.012028434 0.001500737 -0.005681959 14 1 -0.006212770 0.009838369 0.003513862 15 1 0.000298665 -0.001184347 -0.012886436 16 1 0.005778584 -0.009175635 -0.003930540 17 6 -0.007236833 -0.004990134 0.004936681 18 1 0.000305193 -0.000454889 -0.012303546 19 1 0.011864581 -0.000748129 0.003618581 20 1 -0.004524429 0.010537705 0.003364383 21 1 -0.005165688 0.010009797 0.004757982 22 1 0.012167080 -0.001178345 0.004203629 ------------------------------------------------------------------- Cartesian Forces: Max 0.024031727 RMS 0.008413323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023405783 RMS 0.004978788 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00466 0.00473 0.00571 0.01560 Eigenvalues --- 0.01829 0.01967 0.03658 0.03683 0.03877 Eigenvalues --- 0.04316 0.04519 0.04750 0.04784 0.04805 Eigenvalues --- 0.05407 0.05435 0.05450 0.05715 0.06235 Eigenvalues --- 0.06309 0.07595 0.08064 0.08070 0.08124 Eigenvalues --- 0.08162 0.08250 0.09121 0.12076 0.13374 Eigenvalues --- 0.15440 0.15482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17904 0.20238 0.27051 0.27340 Eigenvalues --- 0.27689 0.28744 0.28750 0.28772 0.28914 Eigenvalues --- 0.31678 0.31764 0.31931 0.31933 0.31936 Eigenvalues --- 0.31938 0.31975 0.31978 0.32035 0.32042 Eigenvalues --- 0.32139 0.32158 0.32190 0.44006 0.59468 RFO step: Lambda=-1.02434822D-02 EMin= 2.70311248D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02580499 RMS(Int)= 0.00045781 Iteration 2 RMS(Cart)= 0.00052385 RMS(Int)= 0.00017350 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90715 -0.00226 0.00000 -0.00694 -0.00692 2.90023 R2 2.90201 -0.00022 0.00000 -0.00214 -0.00213 2.89988 R3 2.10780 -0.01220 0.00000 -0.03690 -0.03690 2.07090 R4 2.10957 -0.01291 0.00000 -0.03916 -0.03916 2.07042 R5 2.90713 -0.00145 0.00000 -0.00607 -0.00604 2.90109 R6 2.11278 -0.01150 0.00000 -0.03509 -0.03509 2.07769 R7 2.90539 -0.00374 0.00000 -0.01257 -0.01257 2.89282 R8 2.90164 -0.00065 0.00000 -0.00074 -0.00076 2.90088 R9 2.10767 -0.01212 0.00000 -0.03665 -0.03665 2.07101 R10 2.10962 -0.01292 0.00000 -0.03920 -0.03920 2.07042 R11 2.90283 -0.00631 0.00000 -0.02171 -0.02172 2.88111 R12 2.10885 -0.01301 0.00000 -0.03943 -0.03943 2.06941 R13 2.10966 -0.01328 0.00000 -0.04029 -0.04029 2.06937 R14 2.90363 -0.00103 0.00000 -0.00234 -0.00237 2.90126 R15 2.66447 0.02092 0.00000 0.04645 0.04645 2.71092 R16 2.11437 -0.01166 0.00000 -0.03565 -0.03565 2.07872 R17 2.10970 -0.01253 0.00000 -0.03802 -0.03802 2.07168 R18 2.10889 -0.01186 0.00000 -0.03593 -0.03593 2.07296 R19 1.78064 0.02341 0.00000 0.03869 0.03869 1.81933 R20 2.10557 -0.01231 0.00000 -0.03710 -0.03710 2.06846 R21 2.10591 -0.01241 0.00000 -0.03741 -0.03741 2.06850 R22 2.10497 -0.01195 0.00000 -0.03597 -0.03597 2.06900 A1 1.94314 0.00168 0.00000 0.01240 0.01244 1.95558 A2 1.91198 -0.00132 0.00000 -0.01143 -0.01150 1.90048 A3 1.91793 -0.00018 0.00000 0.00070 0.00064 1.91856 A4 1.91324 -0.00003 0.00000 -0.00067 -0.00063 1.91261 A5 1.91094 -0.00027 0.00000 0.00328 0.00320 1.91413 A6 1.86498 0.00005 0.00000 -0.00501 -0.00502 1.85996 A7 1.92353 -0.00145 0.00000 -0.00298 -0.00333 1.92020 A8 1.89052 -0.00074 0.00000 -0.01322 -0.01325 1.87726 A9 1.93650 0.00171 0.00000 0.01484 0.01478 1.95128 A10 1.89051 -0.00037 0.00000 -0.01289 -0.01293 1.87758 A11 1.93617 0.00132 0.00000 0.01572 0.01566 1.95183 A12 1.88502 -0.00054 0.00000 -0.00292 -0.00279 1.88223 A13 1.94300 0.00077 0.00000 0.01273 0.01269 1.95569 A14 1.91219 -0.00029 0.00000 -0.01042 -0.01044 1.90175 A15 1.91718 -0.00064 0.00000 0.00006 -0.00001 1.91718 A16 1.91257 -0.00026 0.00000 -0.00037 -0.00030 1.91227 A17 1.91024 0.00057 0.00000 0.00377 0.00371 1.91395 A18 1.86710 -0.00019 0.00000 -0.00655 -0.00657 1.86053 A19 1.94926 0.00132 0.00000 0.01238 0.01239 1.96165 A20 1.90505 -0.00014 0.00000 0.00483 0.00490 1.90994 A21 1.92039 0.00163 0.00000 0.01434 0.01436 1.93475 A22 1.90307 -0.00123 0.00000 -0.02055 -0.02064 1.88243 A23 1.91809 -0.00183 0.00000 -0.00993 -0.01012 1.90797 A24 1.86597 0.00019 0.00000 -0.00194 -0.00218 1.86379 A25 1.94066 -0.00021 0.00000 -0.00933 -0.00940 1.93125 A26 1.91208 -0.00565 0.00000 -0.03440 -0.03401 1.87807 A27 1.91990 -0.00034 0.00000 -0.02241 -0.02250 1.89739 A28 1.91502 0.00504 0.00000 0.03783 0.03755 1.95257 A29 1.91519 -0.00138 0.00000 -0.01357 -0.01455 1.90065 A30 1.85925 0.00266 0.00000 0.04417 0.04373 1.90298 A31 1.95372 -0.00052 0.00000 0.00658 0.00653 1.96025 A32 1.92029 0.00108 0.00000 0.01112 0.01112 1.93140 A33 1.90346 0.00088 0.00000 0.00495 0.00502 1.90848 A34 1.91656 -0.00057 0.00000 -0.00872 -0.00874 1.90782 A35 1.90143 -0.00027 0.00000 -0.00558 -0.00566 1.89577 A36 1.86615 -0.00061 0.00000 -0.00915 -0.00924 1.85691 A37 1.87469 0.00440 0.00000 0.02587 0.02587 1.90056 A38 1.94043 0.00050 0.00000 0.00395 0.00394 1.94437 A39 1.94047 0.00054 0.00000 0.00404 0.00403 1.94450 A40 1.94189 -0.00088 0.00000 -0.00703 -0.00702 1.93487 A41 1.87534 -0.00009 0.00000 0.00293 0.00291 1.87824 A42 1.88109 -0.00001 0.00000 -0.00165 -0.00165 1.87944 A43 1.88171 -0.00007 0.00000 -0.00226 -0.00225 1.87946 D1 -0.98196 0.00139 0.00000 0.02778 0.02775 -0.95421 D2 1.08343 -0.00033 0.00000 0.00257 0.00263 1.08606 D3 -3.13352 -0.00045 0.00000 -0.00045 -0.00044 -3.13396 D4 1.13712 0.00156 0.00000 0.02733 0.02725 1.16437 D5 -3.08068 -0.00016 0.00000 0.00212 0.00213 -3.07855 D6 -1.01445 -0.00028 0.00000 -0.00090 -0.00093 -1.01538 D7 -3.10215 0.00074 0.00000 0.01493 0.01487 -3.08728 D8 -1.03677 -0.00098 0.00000 -0.01027 -0.01025 -1.04702 D9 1.02947 -0.00110 0.00000 -0.01330 -0.01331 1.01615 D10 0.96484 -0.00043 0.00000 -0.00583 -0.00593 0.95891 D11 3.10096 -0.00075 0.00000 -0.00458 -0.00463 3.09633 D12 -1.14052 -0.00035 0.00000 -0.00637 -0.00644 -1.14695 D13 -1.15350 0.00015 0.00000 0.00088 0.00082 -1.15268 D14 0.98262 -0.00017 0.00000 0.00213 0.00212 0.98474 D15 3.02433 0.00023 0.00000 0.00034 0.00032 3.02464 D16 3.08911 0.00026 0.00000 0.00543 0.00540 3.09451 D17 -1.05796 -0.00006 0.00000 0.00667 0.00670 -1.05126 D18 0.98375 0.00034 0.00000 0.00488 0.00490 0.98864 D19 0.98823 -0.00210 0.00000 -0.03285 -0.03281 0.95541 D20 -1.13005 -0.00208 0.00000 -0.03369 -0.03362 -1.16367 D21 3.10695 -0.00130 0.00000 -0.01965 -0.01960 3.08735 D22 -1.07716 -0.00015 0.00000 -0.00744 -0.00749 -1.08465 D23 3.08774 -0.00013 0.00000 -0.00829 -0.00829 3.07945 D24 1.04156 0.00065 0.00000 0.00576 0.00572 1.04728 D25 3.13998 -0.00003 0.00000 -0.00514 -0.00514 3.13485 D26 1.02170 -0.00001 0.00000 -0.00598 -0.00594 1.01576 D27 -1.02448 0.00077 0.00000 0.00807 0.00807 -1.01641 D28 -3.12820 -0.00008 0.00000 0.00757 0.00762 -3.12058 D29 -1.03956 0.00051 0.00000 0.01660 0.01667 -1.02289 D30 1.05812 0.00019 0.00000 0.01173 0.01179 1.06991 D31 1.01071 -0.00034 0.00000 -0.01011 -0.01017 1.00054 D32 3.09935 0.00024 0.00000 -0.00107 -0.00113 3.09822 D33 -1.08615 -0.00007 0.00000 -0.00595 -0.00601 -1.09216 D34 -1.05864 -0.00032 0.00000 -0.00172 -0.00173 -1.06037 D35 1.03000 0.00027 0.00000 0.00731 0.00732 1.03732 D36 3.12768 -0.00005 0.00000 0.00244 0.00244 3.13012 D37 -0.97498 -0.00024 0.00000 0.01022 0.01032 -0.96466 D38 1.13064 -0.00103 0.00000 -0.00437 -0.00434 1.12630 D39 -3.11007 0.00005 0.00000 0.00437 0.00436 -3.10571 D40 1.14308 -0.00028 0.00000 0.00520 0.00528 1.14836 D41 -3.03449 -0.00107 0.00000 -0.00939 -0.00938 -3.04387 D42 -0.99201 0.00001 0.00000 -0.00065 -0.00068 -0.99269 D43 -3.09775 -0.00033 0.00000 -0.00074 -0.00069 -3.09843 D44 -0.99212 -0.00112 0.00000 -0.01533 -0.01535 -1.00748 D45 1.05035 -0.00003 0.00000 -0.00659 -0.00665 1.04370 D46 0.93966 0.00012 0.00000 -0.00566 -0.00565 0.93401 D47 -1.18009 -0.00228 0.00000 -0.02397 -0.02396 -1.20405 D48 3.06492 -0.00199 0.00000 -0.04431 -0.04442 3.02050 D49 -1.16711 0.00028 0.00000 -0.00587 -0.00575 -1.17286 D50 2.99632 -0.00212 0.00000 -0.02418 -0.02406 2.97226 D51 0.95815 -0.00184 0.00000 -0.04453 -0.04451 0.91363 D52 3.07606 0.00181 0.00000 0.01407 0.01401 3.09008 D53 0.95631 -0.00059 0.00000 -0.00424 -0.00430 0.95202 D54 -1.08186 -0.00030 0.00000 -0.02458 -0.02475 -1.10661 D55 -0.93585 0.00071 0.00000 0.00368 0.00376 -0.93209 D56 -3.07409 0.00009 0.00000 -0.00884 -0.00870 -3.08279 D57 1.17069 0.00130 0.00000 0.01034 0.01040 1.18109 D58 1.18218 -0.00314 0.00000 -0.02024 -0.02030 1.16188 D59 -0.95606 -0.00377 0.00000 -0.03277 -0.03276 -0.98882 D60 -2.99447 -0.00256 0.00000 -0.01359 -0.01366 -3.00812 D61 -3.06385 0.00222 0.00000 0.04738 0.04722 -3.01663 D62 1.08109 0.00159 0.00000 0.03486 0.03476 1.11586 D63 -0.95731 0.00280 0.00000 0.05403 0.05386 -0.90345 D64 -3.08027 0.00029 0.00000 -0.00144 -0.00133 -3.08160 D65 1.06780 0.00095 0.00000 0.00801 0.00894 1.07674 D66 -1.00422 -0.00162 0.00000 -0.02132 -0.02236 -1.02658 Item Value Threshold Converged? Maximum Force 0.023406 0.000450 NO RMS Force 0.004979 0.000300 NO Maximum Displacement 0.131772 0.001800 NO RMS Displacement 0.025972 0.001200 NO Predicted change in Energy=-5.395312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010140 0.011270 0.007021 2 6 0 -0.004736 -0.015277 1.541516 3 6 0 1.439261 0.003924 2.062393 4 6 0 2.237057 1.191368 1.505646 5 6 0 2.226743 1.234662 -0.018321 6 6 0 0.787452 1.197396 -0.551368 7 1 0 0.807304 1.168654 -1.647097 8 1 0 0.287340 2.133863 -0.275243 9 8 0 3.000075 0.121944 -0.489251 10 1 0 3.051104 0.162014 -1.449811 11 1 0 2.704736 2.168903 -0.348075 12 1 0 1.800644 2.126894 1.871089 13 1 0 3.272770 1.165744 1.860334 14 1 0 1.931945 -0.933615 1.780696 15 1 0 1.439231 0.040798 3.157392 16 1 0 -0.495992 0.904192 1.890904 17 6 0 -0.792793 -1.206511 2.092266 18 1 0 -0.802588 -1.207324 3.186805 19 1 0 -1.832927 -1.189381 1.751705 20 1 0 -0.350513 -2.152374 1.762920 21 1 0 0.417053 -0.926621 -0.365546 22 1 0 -1.040857 0.053449 -0.362061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534733 0.000000 3 C 2.515029 1.535191 0.000000 4 C 2.947609 2.546157 1.535080 0.000000 5 C 2.549700 2.995820 2.542482 1.524617 0.000000 6 C 1.534550 2.545250 2.946350 2.516485 1.535280 7 H 2.178040 3.496906 3.939071 3.461863 2.161497 8 H 2.161843 2.829262 3.365725 2.803793 2.153103 9 O 3.052855 3.629288 2.993486 2.388614 1.434559 10 H 3.393567 4.279909 3.867636 3.233723 1.969596 11 H 3.485975 3.960105 3.478350 2.147226 1.100010 12 H 3.351052 2.820800 2.161989 1.095086 2.132489 13 H 3.942724 3.498357 2.180002 1.095063 2.151341 14 H 2.794714 2.156684 1.095934 2.164324 2.832807 15 H 3.467908 2.167774 1.095619 2.165318 3.482907 16 H 2.140649 1.099467 2.141283 2.774968 3.341801 17 C 2.538461 1.530817 2.539314 3.908189 4.419446 18 H 3.496280 2.182778 2.785195 4.221310 5.041128 19 H 2.794287 2.182884 3.496816 4.721577 5.048752 20 H 2.807203 2.176181 2.818261 4.235837 4.613792 21 H 1.095874 2.155305 2.793871 3.361496 2.840191 22 H 1.095618 2.168380 3.468633 3.940546 3.491508 6 7 8 9 10 6 C 0.000000 7 H 1.096285 0.000000 8 H 1.096963 1.756124 0.000000 9 O 2.460926 2.691552 3.384161 0.000000 10 H 2.646382 2.467161 3.592518 0.962749 0.000000 11 H 2.158966 2.507629 2.418747 2.072968 2.315469 12 H 2.785466 3.779230 2.626191 3.321093 4.056203 13 H 3.463252 4.287260 3.796148 2.585426 3.466074 14 H 3.360000 4.175418 4.042405 2.721721 3.590138 15 H 3.939218 4.975390 4.182195 3.967470 4.882534 16 H 2.774507 3.779679 2.611110 4.301108 4.928803 17 C 3.907013 4.710048 4.234370 4.776492 5.403213 18 H 4.720683 5.621711 4.933280 5.453493 6.182575 19 H 4.226966 4.907444 4.432607 5.486289 5.994142 20 H 4.227511 4.898773 4.788820 4.633707 5.220060 21 H 2.164064 2.486935 3.064562 2.790483 3.049423 22 H 2.164986 2.512110 2.469771 4.043513 4.235461 11 12 13 14 15 11 H 0.000000 12 H 2.396630 0.000000 13 H 2.491196 1.758147 0.000000 14 H 3.841157 3.064658 2.492281 0.000000 15 H 4.291693 2.477295 2.511917 1.757139 0.000000 16 H 4.105749 2.601908 3.777950 3.047057 2.468710 17 C 5.438878 4.229235 4.712769 2.756038 2.769875 18 H 6.016278 4.430004 4.898930 3.087026 2.566014 19 H 6.023084 4.920851 5.623750 3.773662 3.767800 20 H 5.697743 4.790753 4.914018 2.587528 3.155589 21 H 3.849165 4.029989 4.181824 2.627033 3.793658 22 H 4.301721 4.166564 4.978315 3.795162 4.305525 16 17 18 19 20 16 H 0.000000 17 C 2.140960 0.000000 18 H 2.496370 1.094584 0.000000 19 H 2.487936 1.094602 1.766758 0.000000 20 H 3.062702 1.094868 1.767750 1.767776 0.000000 21 H 3.045833 2.753708 3.766367 3.100679 2.573324 22 H 2.469108 2.769974 3.773695 2.576822 3.139709 21 22 21 H 0.000000 22 H 1.756716 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545532 -1.259412 0.049119 2 6 0 -1.357832 -0.002871 -0.292467 3 6 0 -0.557544 1.255484 0.072078 4 6 0 0.827537 1.269444 -0.589604 5 6 0 1.637805 0.018795 -0.267422 6 6 0 0.839700 -1.246920 -0.611048 7 1 0 1.416968 -2.130851 -0.315633 8 1 0 0.723639 -1.302822 -1.700420 9 8 0 1.982780 0.071801 1.124030 10 1 0 2.541369 -0.683216 1.335718 11 1 0 2.560299 0.031921 -0.866466 12 1 0 0.711216 1.323237 -1.677165 13 1 0 1.394735 2.156262 -0.287938 14 1 0 -0.444496 1.302542 1.161149 15 1 0 -1.116350 2.150309 -0.223568 16 1 0 -1.513014 0.006063 -1.380891 17 6 0 -2.734192 -0.016143 0.377500 18 1 0 -3.315969 0.872399 0.112654 19 1 0 -3.315671 -0.894031 0.078589 20 1 0 -2.636870 -0.037138 1.467832 21 1 0 -0.433281 -1.324359 1.137293 22 1 0 -1.094461 -2.154986 -0.262332 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3374305 1.5264161 1.3061664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.6157082356 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.17D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999915 0.012497 -0.000805 0.003511 Ang= 1.49 deg. 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= 6518028. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1447 547. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1352 189. Error on total polarization charges = 0.01503 SCF Done: E(RB3LYP) = -350.525311242 A.U. after 10 cycles NFock= 10 Conv=0.51D-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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585230 0.000165637 -0.001157968 2 6 -0.001077601 0.000109023 0.000846779 3 6 0.000719489 0.000173352 0.001016969 4 6 0.000992810 -0.001626901 0.001736497 5 6 -0.003598826 0.006635929 0.000198281 6 6 0.000186847 -0.001825670 -0.001298942 7 1 -0.000330272 -0.000158494 0.000588434 8 1 0.001511771 -0.000129075 -0.000015995 9 8 0.002375112 -0.002353788 0.000994279 10 1 -0.000660667 0.000586897 -0.001762799 11 1 -0.000281670 -0.002027639 -0.000035412 12 1 0.000152992 0.000075347 -0.000114944 13 1 -0.000814608 -0.000372451 -0.000181805 14 1 -0.000029151 0.000234073 0.000200439 15 1 0.000088115 0.000114555 -0.000614940 16 1 0.000129627 -0.000081447 0.000009236 17 6 -0.000324594 -0.000160546 0.000235084 18 1 0.000304521 0.000206293 -0.000616749 19 1 0.000719242 0.000159388 -0.000156012 20 1 -0.000009872 0.000088395 0.000062884 21 1 -0.000057374 0.000165580 -0.000106473 22 1 0.000589338 0.000021543 0.000173158 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635929 RMS 0.001231176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553968 RMS 0.000499956 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.28D-03 DEPred=-5.40D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8795D-01 Trust test= 9.78D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00460 0.00467 0.00560 0.01559 Eigenvalues --- 0.01799 0.01966 0.03576 0.03602 0.03786 Eigenvalues --- 0.04474 0.04514 0.04739 0.04794 0.04941 Eigenvalues --- 0.05389 0.05419 0.05447 0.05743 0.06179 Eigenvalues --- 0.06301 0.07600 0.08189 0.08196 0.08202 Eigenvalues --- 0.08266 0.08388 0.09184 0.12176 0.13406 Eigenvalues --- 0.15450 0.15708 0.15996 0.16000 0.16000 Eigenvalues --- 0.16186 0.18000 0.20357 0.26985 0.27383 Eigenvalues --- 0.27674 0.28491 0.28749 0.28852 0.28895 Eigenvalues --- 0.30775 0.31783 0.31887 0.31932 0.31936 Eigenvalues --- 0.31938 0.31966 0.32005 0.32039 0.32112 Eigenvalues --- 0.32144 0.32153 0.32481 0.43189 0.58806 RFO step: Lambda=-2.83221688D-04 EMin= 2.70313716D-03 Quartic linear search produced a step of 0.02564. Iteration 1 RMS(Cart)= 0.01497792 RMS(Int)= 0.00013870 Iteration 2 RMS(Cart)= 0.00015931 RMS(Int)= 0.00004025 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90023 0.00109 -0.00018 0.00235 0.00221 2.90243 R2 2.89988 -0.00055 -0.00005 -0.00209 -0.00213 2.89775 R3 2.07090 -0.00013 -0.00095 -0.00038 -0.00132 2.06958 R4 2.07042 -0.00061 -0.00100 -0.00193 -0.00294 2.06748 R5 2.90109 0.00065 -0.00015 0.00157 0.00146 2.90255 R6 2.07769 -0.00012 -0.00090 -0.00036 -0.00126 2.07643 R7 2.89282 -0.00076 -0.00032 -0.00269 -0.00301 2.88981 R8 2.90088 -0.00066 -0.00002 -0.00220 -0.00224 2.89864 R9 2.07101 -0.00027 -0.00094 -0.00082 -0.00176 2.06925 R10 2.07042 -0.00061 -0.00100 -0.00192 -0.00293 2.06749 R11 2.88111 0.00137 -0.00056 0.00644 0.00584 2.88695 R12 2.06941 -0.00004 -0.00101 -0.00008 -0.00109 2.06832 R13 2.06937 -0.00082 -0.00103 -0.00260 -0.00363 2.06574 R14 2.90126 -0.00111 -0.00006 -0.00315 -0.00326 2.89800 R15 2.71092 0.00255 0.00119 0.00592 0.00711 2.71804 R16 2.07872 -0.00184 -0.00091 -0.00591 -0.00682 2.07190 R17 2.07168 -0.00059 -0.00097 -0.00186 -0.00283 2.06885 R18 2.07296 -0.00081 -0.00092 -0.00255 -0.00348 2.06948 R19 1.81933 0.00175 0.00099 0.00300 0.00399 1.82332 R20 2.06846 -0.00062 -0.00095 -0.00194 -0.00290 2.06557 R21 2.06850 -0.00063 -0.00096 -0.00198 -0.00294 2.06556 R22 2.06900 -0.00010 -0.00092 -0.00030 -0.00122 2.06778 A1 1.95558 -0.00015 0.00032 0.00104 0.00130 1.95688 A2 1.90048 0.00017 -0.00029 0.00115 0.00085 1.90133 A3 1.91856 0.00004 0.00002 -0.00002 0.00004 1.91860 A4 1.91261 -0.00010 -0.00002 -0.00077 -0.00076 1.91185 A5 1.91413 0.00007 0.00008 -0.00112 -0.00103 1.91311 A6 1.85996 -0.00003 -0.00013 -0.00035 -0.00049 1.85947 A7 1.92020 0.00022 -0.00009 0.00063 0.00050 1.92070 A8 1.87726 0.00002 -0.00034 0.00157 0.00123 1.87849 A9 1.95128 -0.00021 0.00038 -0.00239 -0.00199 1.94929 A10 1.87758 -0.00007 -0.00033 0.00115 0.00082 1.87840 A11 1.95183 -0.00011 0.00040 -0.00245 -0.00204 1.94978 A12 1.88223 0.00016 -0.00007 0.00182 0.00174 1.88398 A13 1.95569 -0.00037 0.00033 0.00108 0.00131 1.95700 A14 1.90175 0.00001 -0.00027 0.00057 0.00032 1.90207 A15 1.91718 0.00035 -0.00000 0.00073 0.00076 1.91793 A16 1.91227 0.00014 -0.00001 -0.00004 -0.00004 1.91224 A17 1.91395 -0.00004 0.00010 -0.00194 -0.00181 1.91214 A18 1.86053 -0.00007 -0.00017 -0.00045 -0.00063 1.85990 A19 1.96165 0.00009 0.00032 0.00732 0.00746 1.96911 A20 1.90994 0.00009 0.00013 -0.00077 -0.00061 1.90934 A21 1.93475 -0.00023 0.00037 -0.00370 -0.00326 1.93149 A22 1.88243 -0.00031 -0.00053 -0.00296 -0.00344 1.87899 A23 1.90797 0.00029 -0.00026 0.00001 -0.00019 1.90778 A24 1.86379 0.00007 -0.00006 -0.00028 -0.00037 1.86342 A25 1.93125 0.00048 -0.00024 0.01211 0.01166 1.94292 A26 1.87807 -0.00019 -0.00087 -0.00180 -0.00258 1.87549 A27 1.89739 0.00039 -0.00058 0.00540 0.00482 1.90221 A28 1.95257 -0.00039 0.00096 -0.00539 -0.00441 1.94816 A29 1.90065 0.00007 -0.00037 0.00096 0.00054 1.90119 A30 1.90298 -0.00035 0.00112 -0.01131 -0.01024 1.89274 A31 1.96025 0.00033 0.00017 0.00639 0.00640 1.96665 A32 1.93140 -0.00026 0.00028 -0.00120 -0.00089 1.93051 A33 1.90848 0.00057 0.00013 0.00444 0.00464 1.91312 A34 1.90782 0.00037 -0.00022 0.00372 0.00355 1.91137 A35 1.89577 -0.00114 -0.00015 -0.01388 -0.01400 1.88177 A36 1.85691 0.00010 -0.00024 -0.00010 -0.00037 1.85654 A37 1.90056 -0.00153 0.00066 -0.00981 -0.00915 1.89141 A38 1.94437 -0.00039 0.00010 -0.00239 -0.00229 1.94208 A39 1.94450 -0.00040 0.00010 -0.00250 -0.00240 1.94210 A40 1.93487 0.00012 -0.00018 0.00061 0.00043 1.93530 A41 1.87824 0.00046 0.00007 0.00330 0.00337 1.88161 A42 1.87944 0.00012 -0.00004 0.00062 0.00058 1.88002 A43 1.87946 0.00013 -0.00006 0.00062 0.00056 1.88002 D1 -0.95421 0.00003 0.00071 -0.00602 -0.00531 -0.95952 D2 1.08606 0.00008 0.00007 -0.00342 -0.00336 1.08270 D3 -3.13396 0.00016 -0.00001 -0.00159 -0.00161 -3.13556 D4 1.16437 -0.00007 0.00070 -0.00553 -0.00484 1.15953 D5 -3.07855 -0.00002 0.00005 -0.00293 -0.00289 -3.08144 D6 -1.01538 0.00006 -0.00002 -0.00110 -0.00113 -1.01651 D7 -3.08728 0.00001 0.00038 -0.00530 -0.00492 -3.09220 D8 -1.04702 0.00006 -0.00026 -0.00269 -0.00296 -1.04998 D9 1.01615 0.00014 -0.00034 -0.00087 -0.00121 1.01495 D10 0.95891 -0.00043 -0.00015 -0.01181 -0.01201 0.94690 D11 3.09633 0.00009 -0.00012 -0.00335 -0.00350 3.09283 D12 -1.14695 0.00040 -0.00016 -0.00150 -0.00168 -1.14863 D13 -1.15268 -0.00048 0.00002 -0.01342 -0.01342 -1.16610 D14 0.98474 0.00004 0.00005 -0.00496 -0.00491 0.97983 D15 3.02464 0.00035 0.00001 -0.00311 -0.00309 3.02155 D16 3.09451 -0.00043 0.00014 -0.01191 -0.01180 3.08270 D17 -1.05126 0.00009 0.00017 -0.00345 -0.00329 -1.05455 D18 0.98864 0.00041 0.00013 -0.00160 -0.00147 0.98717 D19 0.95541 0.00011 -0.00084 0.00329 0.00242 0.95784 D20 -1.16367 0.00016 -0.00086 0.00226 0.00139 -1.16228 D21 3.08735 0.00005 -0.00050 0.00206 0.00154 3.08889 D22 -1.08465 0.00000 -0.00019 0.00042 0.00021 -1.08444 D23 3.07945 0.00006 -0.00021 -0.00061 -0.00082 3.07863 D24 1.04728 -0.00006 0.00015 -0.00081 -0.00067 1.04661 D25 3.13485 -0.00008 -0.00013 -0.00110 -0.00125 3.13359 D26 1.01576 -0.00003 -0.00015 -0.00214 -0.00228 1.01348 D27 -1.01641 -0.00014 0.00021 -0.00234 -0.00213 -1.01854 D28 -3.12058 0.00002 0.00020 0.00755 0.00774 -3.11284 D29 -1.02289 0.00007 0.00043 0.00841 0.00884 -1.01405 D30 1.06991 0.00004 0.00030 0.00794 0.00824 1.07815 D31 1.00054 -0.00003 -0.00026 0.01035 0.01009 1.01063 D32 3.09822 0.00002 -0.00003 0.01121 0.01119 3.10941 D33 -1.09216 -0.00001 -0.00015 0.01074 0.01059 -1.08157 D34 -1.06037 0.00002 -0.00004 0.00923 0.00918 -1.05119 D35 1.03732 0.00007 0.00019 0.01009 0.01028 1.04759 D36 3.13012 0.00005 0.00006 0.00962 0.00968 3.13980 D37 -0.96466 0.00043 0.00026 0.01815 0.01843 -0.94623 D38 1.12630 0.00016 -0.00011 0.01861 0.01849 1.14478 D39 -3.10571 0.00017 0.00011 0.01559 0.01573 -3.08999 D40 1.14836 0.00030 0.00014 0.01955 0.01968 1.16804 D41 -3.04387 0.00003 -0.00024 0.02001 0.01974 -3.02413 D42 -0.99269 0.00003 -0.00002 0.01699 0.01698 -0.97571 D43 -3.09843 0.00027 -0.00002 0.01786 0.01786 -3.08058 D44 -1.00748 -0.00001 -0.00039 0.01832 0.01791 -0.98957 D45 1.04370 -0.00000 -0.00017 0.01530 0.01515 1.05885 D46 0.93401 -0.00042 -0.00014 -0.03262 -0.03283 0.90118 D47 -1.20405 -0.00011 -0.00061 -0.03226 -0.03290 -1.23695 D48 3.02050 0.00019 -0.00114 -0.02077 -0.02193 2.99857 D49 -1.17286 -0.00038 -0.00015 -0.03421 -0.03437 -1.20724 D50 2.97226 -0.00007 -0.00062 -0.03385 -0.03445 2.93782 D51 0.91363 0.00023 -0.00114 -0.02236 -0.02347 0.89016 D52 3.09008 -0.00045 0.00036 -0.03228 -0.03197 3.05811 D53 0.95202 -0.00014 -0.00011 -0.03192 -0.03204 0.91998 D54 -1.10661 0.00017 -0.00063 -0.02043 -0.02107 -1.12768 D55 -0.93209 0.00055 0.00010 0.03035 0.03049 -0.90160 D56 -3.08279 0.00039 -0.00022 0.02481 0.02461 -3.05818 D57 1.18109 0.00070 0.00027 0.03056 0.03082 1.21191 D58 1.16188 0.00038 -0.00052 0.03271 0.03220 1.19408 D59 -0.98882 0.00021 -0.00084 0.02717 0.02632 -0.96250 D60 -3.00812 0.00052 -0.00035 0.03292 0.03253 -2.97560 D61 -3.01663 -0.00026 0.00121 0.01578 0.01703 -2.99960 D62 1.11586 -0.00043 0.00089 0.01025 0.01114 1.12700 D63 -0.90345 -0.00012 0.00138 0.01599 0.01735 -0.88609 D64 -3.08160 -0.00018 -0.00003 -0.00898 -0.00910 -3.09070 D65 1.07674 -0.00041 0.00023 -0.01948 -0.01913 1.05760 D66 -1.02658 -0.00001 -0.00057 -0.00968 -0.01029 -1.03687 Item Value Threshold Converged? Maximum Force 0.002554 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.078981 0.001800 NO RMS Displacement 0.014959 0.001200 NO Predicted change in Energy=-1.493388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010159 0.004221 0.007608 2 6 0 -0.006934 -0.014211 1.543396 3 6 0 1.436920 -0.000353 2.067110 4 6 0 2.242413 1.180035 1.509703 5 6 0 2.221430 1.243628 -0.016536 6 6 0 0.787576 1.185667 -0.557361 7 1 0 0.810602 1.147208 -1.651230 8 1 0 0.291079 2.124981 -0.291890 9 8 0 3.016734 0.149238 -0.504978 10 1 0 3.050487 0.203808 -1.467701 11 1 0 2.686261 2.182140 -0.340915 12 1 0 1.821850 2.117491 1.886867 13 1 0 3.278556 1.137591 1.855479 14 1 0 1.925158 -0.940627 1.790458 15 1 0 1.435919 0.040686 3.160409 16 1 0 -0.494800 0.907955 1.888297 17 6 0 -0.797842 -1.200668 2.095941 18 1 0 -0.815558 -1.191046 3.188807 19 1 0 -1.832802 -1.185501 1.744682 20 1 0 -0.352294 -2.148302 1.778456 21 1 0 0.416426 -0.935074 -0.360028 22 1 0 -1.038850 0.045104 -0.362661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535902 0.000000 3 C 2.517064 1.535964 0.000000 4 C 2.951763 2.546943 1.533896 0.000000 5 C 2.552783 2.996857 2.550397 1.527707 0.000000 6 C 1.533423 2.546396 2.952311 2.527713 1.533555 7 H 2.175272 3.496125 3.941475 3.470253 2.161471 8 H 2.162884 2.834296 3.375631 2.818930 2.139828 9 O 3.073411 3.655834 3.022222 2.391872 1.438323 10 H 3.403517 4.296750 3.891037 3.235882 1.968359 11 H 3.483601 3.953212 3.481769 2.150814 1.096401 12 H 3.369537 2.829589 2.160074 1.094509 2.132192 13 H 3.938883 3.495496 2.175161 1.093141 2.152486 14 H 2.795844 2.156911 1.095001 2.162563 2.850258 15 H 3.468808 2.167849 1.094069 2.161800 3.486700 16 H 2.142102 1.098799 2.142088 2.776634 3.334512 17 C 2.536403 1.529222 2.536878 3.905710 4.421894 18 H 3.492472 2.178575 2.783813 4.218128 5.042337 19 H 2.784760 2.178584 3.492795 4.717875 5.043744 20 H 2.808259 2.174597 2.810391 4.228778 4.620741 21 H 1.095174 2.156443 2.793942 3.362113 2.850047 22 H 1.094064 2.168277 3.469193 3.944680 3.490801 6 7 8 9 10 6 C 0.000000 7 H 1.094786 0.000000 8 H 1.095124 1.753211 0.000000 9 O 2.458877 2.678966 3.373154 0.000000 10 H 2.629360 2.437370 3.561990 0.964859 0.000000 11 H 2.155183 2.511196 2.396365 2.066113 2.305667 12 H 2.812876 3.805549 2.662762 3.320044 4.052759 13 H 3.468298 4.288111 3.809351 2.572381 3.459405 14 H 3.365631 4.176901 4.050227 2.765568 3.632037 15 H 3.943748 4.976673 4.192054 3.993222 4.904369 16 H 2.775402 3.780154 2.617628 4.316745 4.932302 17 C 3.904889 4.705412 4.236441 4.810199 5.429709 18 H 4.717264 5.615851 4.933147 5.488795 6.210877 19 H 4.217608 4.895031 4.429197 5.510036 6.008002 20 H 4.227375 4.896474 4.791787 4.673661 5.258220 21 H 2.161998 2.481628 3.063380 2.821054 3.076080 22 H 2.162088 2.509086 2.469738 4.059417 4.238983 11 12 13 14 15 11 H 0.000000 12 H 2.390481 0.000000 13 H 2.503206 1.755899 0.000000 14 H 3.856644 3.061380 2.480908 0.000000 15 H 4.290507 2.466570 2.510250 1.754735 0.000000 16 H 4.088042 2.613397 3.780480 3.046805 2.469433 17 C 5.433289 4.232809 4.705561 2.752394 2.768346 18 H 6.008333 4.426893 4.895109 3.087007 2.566538 19 H 6.009380 4.928128 5.615604 3.766207 3.767274 20 H 5.698884 4.789117 4.897561 2.577869 3.146295 21 H 3.856104 4.042512 4.170875 2.626954 3.792749 22 H 4.294630 4.187931 4.975306 3.793802 4.305407 16 17 18 19 20 16 H 0.000000 17 C 2.140383 0.000000 18 H 2.489984 1.093052 0.000000 19 H 2.488660 1.093048 1.766441 0.000000 20 H 3.061549 1.094222 1.766364 1.766361 0.000000 21 H 3.046646 2.752594 3.765307 3.090557 2.576037 22 H 2.471298 2.766724 3.767075 2.566251 3.141143 21 22 21 H 0.000000 22 H 1.754590 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548608 -1.259956 0.053771 2 6 0 -1.362367 -0.003990 -0.291685 3 6 0 -0.567424 1.256911 0.078961 4 6 0 0.819609 1.278691 -0.575640 5 6 0 1.634363 0.020749 -0.279592 6 6 0 0.837131 -1.248817 -0.602724 7 1 0 1.413569 -2.129309 -0.301045 8 1 0 0.728898 -1.308675 -1.690841 9 8 0 2.014655 0.069286 1.106697 10 1 0 2.569357 -0.696940 1.296843 11 1 0 2.545148 0.033782 -0.889834 12 1 0 0.707796 1.353845 -1.661826 13 1 0 1.383720 2.158452 -0.255086 14 1 0 -0.459802 1.302862 1.167691 15 1 0 -1.126228 2.149672 -0.217186 16 1 0 -1.513302 0.005824 -1.380024 17 6 0 -2.738655 -0.021390 0.374686 18 1 0 -3.322856 0.861047 0.101234 19 1 0 -3.310554 -0.905230 0.080557 20 1 0 -2.644137 -0.033493 1.464752 21 1 0 -0.438148 -1.323872 1.141484 22 1 0 -1.094993 -2.155438 -0.256958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3489164 1.5200154 1.2963060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2495174580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.14D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001216 -0.001700 -0.000711 Ang= -0.25 deg. 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= 6580083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1447 472. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 1473 551. Error on total polarization charges = 0.01501 SCF Done: E(RB3LYP) = -350.525453488 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298703 0.000565570 -0.000070822 2 6 0.000036497 -0.000234754 -0.000033138 3 6 0.000075706 0.000440652 -0.000534949 4 6 -0.000530607 -0.000311128 -0.000227997 5 6 -0.001692645 0.001712067 0.000365458 6 6 0.000455576 -0.000669015 0.000756268 7 1 0.000158011 -0.000004152 -0.000235937 8 1 -0.000301625 0.000534871 0.000109029 9 8 0.001737793 -0.001891880 -0.000737479 10 1 -0.000390075 -0.000089180 0.000258706 11 1 0.000147111 0.000198235 0.000177038 12 1 -0.000141508 0.000422087 0.000198665 13 1 0.000348324 -0.000037066 -0.000233384 14 1 0.000107682 -0.000422852 -0.000092323 15 1 0.000017745 0.000104455 0.000327261 16 1 -0.000051402 0.000205816 0.000038499 17 6 0.000001682 0.000018845 0.000006388 18 1 0.000030620 -0.000003815 0.000336262 19 1 -0.000311844 -0.000009521 -0.000148140 20 1 0.000140676 -0.000236236 -0.000088261 21 1 0.000180924 -0.000327143 -0.000094216 22 1 -0.000317343 0.000034144 -0.000076927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891880 RMS 0.000519745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419087 RMS 0.000262042 Search for a local minimum. Step number 3 out of a maximum of 132 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 DE= -1.42D-04 DEPred=-1.49D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2401D-01 Trust test= 9.53D-01 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00270 0.00458 0.00486 0.00552 0.01486 Eigenvalues --- 0.01794 0.01979 0.03604 0.03626 0.03745 Eigenvalues --- 0.04477 0.04497 0.04741 0.04791 0.05024 Eigenvalues --- 0.05403 0.05409 0.05457 0.05726 0.06077 Eigenvalues --- 0.06347 0.07692 0.08070 0.08210 0.08217 Eigenvalues --- 0.08354 0.08479 0.09290 0.12318 0.13388 Eigenvalues --- 0.15403 0.15828 0.15917 0.16000 0.16004 Eigenvalues --- 0.16032 0.18058 0.20395 0.26191 0.27430 Eigenvalues --- 0.27664 0.28394 0.28772 0.28842 0.29388 Eigenvalues --- 0.31061 0.31791 0.31892 0.31933 0.31936 Eigenvalues --- 0.31938 0.32002 0.32036 0.32059 0.32111 Eigenvalues --- 0.32150 0.32205 0.33289 0.42201 0.59539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.92268891D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04756 -0.04756 Iteration 1 RMS(Cart)= 0.00428875 RMS(Int)= 0.00001795 Iteration 2 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90243 -0.00001 0.00011 0.00051 0.00062 2.90305 R2 2.89775 -0.00026 -0.00010 -0.00114 -0.00124 2.89651 R3 2.06958 0.00038 -0.00006 0.00094 0.00088 2.07046 R4 2.06748 0.00033 -0.00014 0.00062 0.00048 2.06797 R5 2.90255 0.00004 0.00007 0.00063 0.00070 2.90325 R6 2.07643 0.00021 -0.00006 0.00042 0.00036 2.07679 R7 2.88981 0.00029 -0.00014 0.00068 0.00054 2.89035 R8 2.89864 -0.00011 -0.00011 -0.00051 -0.00062 2.89803 R9 2.06925 0.00043 -0.00008 0.00106 0.00098 2.07023 R10 2.06749 0.00033 -0.00014 0.00065 0.00051 2.06800 R11 2.88695 -0.00044 0.00028 -0.00147 -0.00119 2.88575 R12 2.06832 0.00048 -0.00005 0.00127 0.00122 2.06954 R13 2.06574 0.00026 -0.00017 0.00036 0.00018 2.06592 R14 2.89800 -0.00050 -0.00016 -0.00240 -0.00256 2.89544 R15 2.71804 0.00242 0.00034 0.00615 0.00648 2.72452 R16 2.07190 0.00018 -0.00032 -0.00014 -0.00046 2.07144 R17 2.06885 0.00024 -0.00013 0.00038 0.00024 2.06909 R18 2.06948 0.00062 -0.00017 0.00149 0.00133 2.07081 R19 1.82332 -0.00028 0.00019 -0.00000 0.00019 1.82351 R20 2.06557 0.00033 -0.00014 0.00066 0.00052 2.06609 R21 2.06556 0.00035 -0.00014 0.00069 0.00055 2.06611 R22 2.06778 0.00029 -0.00006 0.00065 0.00059 2.06837 A1 1.95688 -0.00001 0.00006 0.00025 0.00031 1.95719 A2 1.90133 -0.00003 0.00004 -0.00035 -0.00031 1.90103 A3 1.91860 0.00000 0.00000 -0.00010 -0.00009 1.91850 A4 1.91185 -0.00002 -0.00004 -0.00029 -0.00033 1.91153 A5 1.91311 0.00004 -0.00005 0.00017 0.00012 1.91323 A6 1.85947 0.00002 -0.00002 0.00031 0.00029 1.85976 A7 1.92070 -0.00020 0.00002 -0.00005 -0.00003 1.92067 A8 1.87849 0.00001 0.00006 -0.00049 -0.00043 1.87806 A9 1.94929 0.00009 -0.00009 0.00013 0.00004 1.94933 A10 1.87840 0.00001 0.00004 -0.00041 -0.00037 1.87803 A11 1.94978 0.00010 -0.00010 0.00014 0.00004 1.94982 A12 1.88398 -0.00002 0.00008 0.00065 0.00073 1.88471 A13 1.95700 0.00005 0.00006 0.00119 0.00125 1.95825 A14 1.90207 -0.00009 0.00002 -0.00067 -0.00066 1.90141 A15 1.91793 0.00003 0.00004 -0.00017 -0.00014 1.91780 A16 1.91224 0.00008 -0.00000 0.00074 0.00073 1.91297 A17 1.91214 -0.00008 -0.00009 -0.00115 -0.00123 1.91090 A18 1.85990 0.00002 -0.00003 0.00002 -0.00001 1.85988 A19 1.96911 -0.00003 0.00035 -0.00042 -0.00007 1.96904 A20 1.90934 0.00002 -0.00003 0.00171 0.00168 1.91102 A21 1.93149 0.00014 -0.00016 0.00010 -0.00006 1.93143 A22 1.87899 0.00008 -0.00016 0.00133 0.00116 1.88015 A23 1.90778 -0.00024 -0.00001 -0.00343 -0.00344 1.90435 A24 1.86342 0.00003 -0.00002 0.00084 0.00082 1.86424 A25 1.94292 0.00003 0.00055 -0.00066 -0.00012 1.94280 A26 1.87549 -0.00016 -0.00012 -0.00221 -0.00233 1.87316 A27 1.90221 -0.00007 0.00023 0.00009 0.00032 1.90253 A28 1.94816 0.00005 -0.00021 -0.00017 -0.00038 1.94778 A29 1.90119 0.00004 0.00003 0.00159 0.00162 1.90280 A30 1.89274 0.00011 -0.00049 0.00138 0.00089 1.89363 A31 1.96665 0.00014 0.00030 0.00057 0.00087 1.96752 A32 1.93051 -0.00002 -0.00004 -0.00020 -0.00024 1.93027 A33 1.91312 0.00001 0.00022 0.00139 0.00161 1.91473 A34 1.91137 -0.00016 0.00017 -0.00169 -0.00152 1.90985 A35 1.88177 -0.00000 -0.00067 -0.00018 -0.00085 1.88092 A36 1.85654 0.00003 -0.00002 0.00010 0.00008 1.85662 A37 1.89141 -0.00028 -0.00044 -0.00240 -0.00283 1.88858 A38 1.94208 -0.00001 -0.00011 -0.00016 -0.00027 1.94182 A39 1.94210 -0.00000 -0.00011 -0.00014 -0.00025 1.94185 A40 1.93530 -0.00004 0.00002 -0.00037 -0.00035 1.93496 A41 1.88161 0.00003 0.00016 0.00074 0.00091 1.88252 A42 1.88002 0.00001 0.00003 -0.00003 -0.00000 1.88002 A43 1.88002 0.00001 0.00003 -0.00002 0.00001 1.88003 D1 -0.95952 0.00010 -0.00025 0.00350 0.00325 -0.95627 D2 1.08270 0.00001 -0.00016 0.00271 0.00255 1.08524 D3 -3.13556 0.00004 -0.00008 0.00327 0.00319 -3.13237 D4 1.15953 0.00005 -0.00023 0.00306 0.00283 1.16236 D5 -3.08144 -0.00004 -0.00014 0.00226 0.00213 -3.07931 D6 -1.01651 -0.00001 -0.00005 0.00282 0.00277 -1.01374 D7 -3.09220 0.00006 -0.00023 0.00318 0.00295 -3.08925 D8 -1.04998 -0.00003 -0.00014 0.00239 0.00224 -1.04774 D9 1.01495 0.00000 -0.00006 0.00295 0.00289 1.01783 D10 0.94690 0.00004 -0.00057 0.00046 -0.00012 0.94678 D11 3.09283 -0.00009 -0.00017 -0.00148 -0.00165 3.09118 D12 -1.14863 -0.00006 -0.00008 -0.00064 -0.00072 -1.14936 D13 -1.16610 0.00009 -0.00064 0.00093 0.00029 -1.16581 D14 0.97983 -0.00003 -0.00023 -0.00100 -0.00124 0.97859 D15 3.02155 -0.00000 -0.00015 -0.00017 -0.00031 3.02124 D16 3.08270 0.00006 -0.00056 0.00062 0.00006 3.08276 D17 -1.05455 -0.00007 -0.00016 -0.00131 -0.00147 -1.05602 D18 0.98717 -0.00004 -0.00007 -0.00047 -0.00055 0.98662 D19 0.95784 -0.00001 0.00012 -0.00343 -0.00332 0.95452 D20 -1.16228 -0.00008 0.00007 -0.00468 -0.00461 -1.16689 D21 3.08889 -0.00007 0.00007 -0.00421 -0.00414 3.08475 D22 -1.08444 0.00007 0.00001 -0.00259 -0.00258 -1.08702 D23 3.07863 0.00001 -0.00004 -0.00383 -0.00387 3.07476 D24 1.04661 0.00002 -0.00003 -0.00336 -0.00340 1.04322 D25 3.13359 0.00003 -0.00006 -0.00320 -0.00326 3.13033 D26 1.01348 -0.00003 -0.00011 -0.00444 -0.00455 1.00892 D27 -1.01854 -0.00002 -0.00010 -0.00398 -0.00408 -1.02262 D28 -3.11284 -0.00007 0.00037 0.00209 0.00246 -3.11038 D29 -1.01405 -0.00004 0.00042 0.00284 0.00326 -1.01080 D30 1.07815 -0.00005 0.00039 0.00248 0.00287 1.08102 D31 1.01063 0.00004 0.00048 0.00196 0.00244 1.01307 D32 3.10941 0.00008 0.00053 0.00270 0.00323 3.11265 D33 -1.08157 0.00006 0.00050 0.00234 0.00285 -1.07872 D34 -1.05119 -0.00001 0.00044 0.00197 0.00241 -1.04878 D35 1.04759 0.00002 0.00049 0.00272 0.00321 1.05080 D36 3.13980 0.00000 0.00046 0.00236 0.00282 -3.14057 D37 -0.94623 -0.00008 0.00088 0.00055 0.00142 -0.94480 D38 1.14478 0.00002 0.00088 0.00312 0.00400 1.14879 D39 -3.08999 0.00015 0.00075 0.00524 0.00599 -3.08400 D40 1.16804 -0.00012 0.00094 0.00099 0.00193 1.16997 D41 -3.02413 -0.00002 0.00094 0.00357 0.00451 -3.01963 D42 -0.97571 0.00011 0.00081 0.00568 0.00649 -0.96922 D43 -3.08058 -0.00010 0.00085 0.00077 0.00162 -3.07896 D44 -0.98957 0.00001 0.00085 0.00335 0.00420 -0.98537 D45 1.05885 0.00013 0.00072 0.00547 0.00619 1.06504 D46 0.90118 0.00002 -0.00156 0.00206 0.00049 0.90167 D47 -1.23695 0.00005 -0.00156 0.00415 0.00258 -1.23437 D48 2.99857 0.00004 -0.00104 0.00368 0.00264 3.00121 D49 -1.20724 -0.00005 -0.00163 -0.00072 -0.00236 -1.20959 D50 2.93782 -0.00002 -0.00164 0.00137 -0.00027 2.93755 D51 0.89016 -0.00002 -0.00112 0.00091 -0.00021 0.88995 D52 3.05811 0.00000 -0.00152 -0.00064 -0.00216 3.05595 D53 0.91998 0.00003 -0.00152 0.00145 -0.00007 0.91991 D54 -1.12768 0.00003 -0.00100 0.00099 -0.00001 -1.12769 D55 -0.90160 -0.00006 0.00145 -0.00305 -0.00160 -0.90320 D56 -3.05818 -0.00001 0.00117 -0.00195 -0.00078 -3.05896 D57 1.21191 0.00004 0.00147 -0.00108 0.00039 1.21229 D58 1.19408 -0.00021 0.00153 -0.00643 -0.00490 1.18918 D59 -0.96250 -0.00016 0.00125 -0.00533 -0.00408 -0.96658 D60 -2.97560 -0.00011 0.00155 -0.00446 -0.00292 -2.97852 D61 -2.99960 -0.00002 0.00081 -0.00379 -0.00298 -3.00258 D62 1.12700 0.00003 0.00053 -0.00269 -0.00216 1.12485 D63 -0.88609 0.00008 0.00083 -0.00182 -0.00099 -0.88709 D64 -3.09070 -0.00018 -0.00043 -0.01460 -0.01504 -3.10574 D65 1.05760 -0.00014 -0.00091 -0.01220 -0.01310 1.04450 D66 -1.03687 -0.00029 -0.00049 -0.01496 -0.01545 -1.05232 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.024209 0.001800 NO RMS Displacement 0.004293 0.001200 NO Predicted change in Energy=-1.964028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010294 0.006650 0.007269 2 6 0 -0.007527 -0.014142 1.543355 3 6 0 1.436482 0.002430 2.067655 4 6 0 2.241988 1.182153 1.509758 5 6 0 2.220876 1.244908 -0.015880 6 6 0 0.788123 1.187662 -0.555862 7 1 0 0.812511 1.149430 -1.649836 8 1 0 0.292904 2.128514 -0.290549 9 8 0 3.015573 0.144484 -0.501862 10 1 0 3.037724 0.190998 -1.465445 11 1 0 2.688122 2.181624 -0.341154 12 1 0 1.824275 2.121242 1.887891 13 1 0 3.279358 1.137078 1.851811 14 1 0 1.925252 -0.938856 1.793350 15 1 0 1.434914 0.046051 3.161121 16 1 0 -0.497253 0.906942 1.889123 17 6 0 -0.795929 -1.203528 2.093973 18 1 0 -0.815945 -1.193980 3.187074 19 1 0 -1.830158 -1.191862 1.739542 20 1 0 -0.345949 -2.149710 1.777324 21 1 0 0.416257 -0.932753 -0.361520 22 1 0 -1.039132 0.048637 -0.363226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536228 0.000000 3 C 2.517611 1.536336 0.000000 4 C 2.951619 2.548052 1.533569 0.000000 5 C 2.551850 2.997032 2.549538 1.527075 0.000000 6 C 1.532768 2.546390 2.950929 2.525973 1.532200 7 H 2.174615 3.496116 3.940138 3.468070 2.159264 8 H 2.164009 2.836272 3.374778 2.817026 2.138523 9 O 3.071495 3.653382 3.019291 2.392030 1.441754 10 H 3.390175 4.285850 3.883597 3.235339 1.969570 11 H 3.483298 3.954653 3.481070 2.150315 1.096157 12 H 3.372519 2.834444 2.161496 1.095152 2.132979 13 H 3.937259 3.496293 2.174903 1.093237 2.149484 14 H 2.798286 2.157134 1.095517 2.163198 2.851234 15 H 3.469432 2.168277 1.094337 2.160809 3.485445 16 H 2.142202 1.098992 2.142276 2.779047 3.336388 17 C 2.536944 1.529509 2.537457 3.906625 4.421248 18 H 3.493100 2.178847 2.785306 4.220232 5.042755 19 H 2.783721 2.178875 3.493555 4.719229 5.042840 20 H 2.809918 2.174838 2.809459 4.227330 4.618182 21 H 1.095640 2.156846 2.795767 3.362708 2.849267 22 H 1.094321 2.168687 3.469868 3.944449 3.489895 6 7 8 9 10 6 C 0.000000 7 H 1.094914 0.000000 8 H 1.095826 1.753926 0.000000 9 O 2.460217 2.679784 3.375494 0.000000 10 H 2.623239 2.429849 3.559268 0.964959 0.000000 11 H 2.155007 2.509181 2.396341 2.069540 2.312757 12 H 2.813736 3.805732 2.662847 3.322301 4.055017 13 H 3.464923 4.283342 3.806778 2.567996 3.457982 14 H 3.366592 4.177878 4.051661 2.762322 3.624074 15 H 3.941772 4.974951 4.189852 3.990691 4.898481 16 H 2.776499 3.781338 2.620603 4.317186 4.925623 17 C 3.904950 4.705273 4.239576 4.804482 5.413968 18 H 4.717502 5.615972 4.935826 5.484548 6.197973 19 H 4.217394 4.894203 4.433233 5.503709 5.990035 20 H 4.227047 4.896098 4.794521 4.664530 5.238674 21 H 2.161530 2.480375 3.064573 2.817194 3.058359 22 H 2.161793 2.509121 2.470929 4.058206 4.225625 11 12 13 14 15 11 H 0.000000 12 H 2.391342 0.000000 13 H 2.499946 1.757027 0.000000 14 H 3.856874 3.063223 2.479218 0.000000 15 H 4.289187 2.465590 2.511295 1.755355 0.000000 16 H 4.092135 2.619928 3.783800 3.047076 2.468274 17 C 5.433941 4.238164 4.705852 2.750500 2.770724 18 H 6.010124 4.432758 4.897782 3.085728 2.569965 19 H 6.010371 4.934932 5.616379 3.764307 3.770147 20 H 5.696840 4.791986 4.894014 2.573864 3.147655 21 H 3.855014 4.045893 4.168979 2.630698 3.795355 22 H 4.294478 4.190742 4.973977 3.796517 4.306034 16 17 18 19 20 16 H 0.000000 17 C 2.141320 0.000000 18 H 2.490003 1.093326 0.000000 19 H 2.490780 1.093337 1.767479 0.000000 20 H 3.062435 1.094536 1.766836 1.766854 0.000000 21 H 3.047026 2.751756 3.765512 3.086742 2.576159 22 H 2.470505 2.768554 3.768095 2.566358 3.145661 21 22 21 H 0.000000 22 H 1.755359 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547937 -1.260275 0.050966 2 6 0 -1.362300 -0.003831 -0.292778 3 6 0 -0.566052 1.257143 0.076359 4 6 0 0.821474 1.278052 -0.576457 5 6 0 1.634608 0.020010 -0.279644 6 6 0 0.837660 -1.247715 -0.604274 7 1 0 1.414584 -2.127897 -0.302156 8 1 0 0.731902 -1.306528 -1.693398 9 8 0 2.009569 0.069484 1.111618 10 1 0 2.552224 -0.704559 1.305343 11 1 0 2.547353 0.033437 -0.886502 12 1 0 0.712810 1.356082 -1.663407 13 1 0 1.387527 2.155060 -0.251481 14 1 0 -0.460507 1.304886 1.165734 15 1 0 -1.123596 2.150120 -0.222489 16 1 0 -1.514688 0.006052 -1.381108 17 6 0 -2.737484 -0.020930 0.376531 18 1 0 -3.322888 0.860757 0.102134 19 1 0 -3.308878 -0.906591 0.085845 20 1 0 -2.640357 -0.030197 1.466709 21 1 0 -0.437802 -1.325579 1.139099 22 1 0 -1.094054 -2.155636 -0.261481 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3439058 1.5209536 1.2979484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2458254896 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.14D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000416 0.000146 Ang= -0.05 deg. 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= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1456 520. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1191 925. Error on total polarization charges = 0.01501 SCF Done: E(RB3LYP) = -350.525479112 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157893 0.000117972 0.000104600 2 6 0.000128062 -0.000028559 -0.000094657 3 6 -0.000040739 0.000076816 -0.000243266 4 6 -0.000165328 -0.000071081 -0.000183619 5 6 -0.000876761 0.000294084 0.000432035 6 6 0.000292180 -0.000132351 0.000169614 7 1 -0.000042744 0.000054256 -0.000218576 8 1 -0.000203535 0.000114763 0.000001683 9 8 0.000759685 -0.000308688 -0.000539812 10 1 -0.000236951 -0.000167902 0.000277178 11 1 0.000272324 0.000110488 -0.000033603 12 1 -0.000019014 0.000027657 0.000051936 13 1 0.000218269 0.000036062 0.000071861 14 1 0.000031387 -0.000062036 -0.000036378 15 1 -0.000036873 -0.000009019 0.000181080 16 1 -0.000060773 0.000065056 0.000024631 17 6 0.000069758 0.000055071 -0.000020469 18 1 -0.000025584 -0.000022634 0.000144009 19 1 -0.000145774 -0.000013333 -0.000014510 20 1 0.000046952 -0.000062688 -0.000035015 21 1 0.000027307 -0.000076117 -0.000016146 22 1 -0.000149741 0.000002182 -0.000022576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876761 RMS 0.000209535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745448 RMS 0.000092860 Search for a local minimum. Step number 4 out of a maximum of 132 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= -2.56D-05 DEPred=-1.96D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4853D-01 1.0791D-01 Trust test= 1.30D+00 RLast= 3.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00271 0.00459 0.00489 0.00548 0.01014 Eigenvalues --- 0.01795 0.01974 0.03599 0.03685 0.03763 Eigenvalues --- 0.04469 0.04485 0.04737 0.04792 0.05066 Eigenvalues --- 0.05399 0.05419 0.05462 0.05721 0.06277 Eigenvalues --- 0.06349 0.07687 0.08212 0.08220 0.08353 Eigenvalues --- 0.08464 0.08559 0.09303 0.12317 0.13523 Eigenvalues --- 0.15511 0.15845 0.15928 0.16000 0.16001 Eigenvalues --- 0.16189 0.18068 0.20334 0.27041 0.27428 Eigenvalues --- 0.27673 0.28389 0.28764 0.28844 0.29390 Eigenvalues --- 0.31457 0.31781 0.31840 0.31929 0.31936 Eigenvalues --- 0.31938 0.32004 0.32034 0.32063 0.32120 Eigenvalues --- 0.32151 0.32206 0.32960 0.36583 0.59233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.51265148D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68572 -0.62874 -0.05699 Iteration 1 RMS(Cart)= 0.00249869 RMS(Int)= 0.00002479 Iteration 2 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90305 -0.00007 0.00055 -0.00053 0.00002 2.90307 R2 2.89651 -0.00003 -0.00097 0.00035 -0.00062 2.89589 R3 2.07046 0.00008 0.00053 -0.00015 0.00038 2.07084 R4 2.06797 0.00015 0.00017 0.00028 0.00044 2.06841 R5 2.90325 -0.00006 0.00056 -0.00055 0.00002 2.90327 R6 2.07679 0.00009 0.00018 0.00012 0.00030 2.07709 R7 2.89035 0.00009 0.00020 0.00010 0.00030 2.89066 R8 2.89803 -0.00001 -0.00055 0.00015 -0.00040 2.89762 R9 2.07023 0.00007 0.00057 -0.00023 0.00034 2.07057 R10 2.06800 0.00018 0.00018 0.00042 0.00060 2.06859 R11 2.88575 -0.00009 -0.00049 0.00006 -0.00043 2.88532 R12 2.06954 0.00005 0.00077 -0.00045 0.00032 2.06986 R13 2.06592 0.00023 -0.00008 0.00075 0.00067 2.06659 R14 2.89544 -0.00003 -0.00194 0.00085 -0.00109 2.89435 R15 2.72452 0.00075 0.00485 -0.00020 0.00465 2.72917 R16 2.07144 0.00022 -0.00071 0.00097 0.00026 2.07170 R17 2.06909 0.00022 0.00000 0.00069 0.00069 2.06978 R18 2.07081 0.00019 0.00071 0.00009 0.00081 2.07162 R19 1.82351 -0.00029 0.00036 -0.00060 -0.00025 1.82326 R20 2.06609 0.00014 0.00019 0.00025 0.00044 2.06652 R21 2.06611 0.00015 0.00021 0.00024 0.00045 2.06656 R22 2.06837 0.00008 0.00034 -0.00003 0.00031 2.06868 A1 1.95719 0.00003 0.00029 -0.00026 0.00003 1.95722 A2 1.90103 -0.00002 -0.00016 0.00008 -0.00009 1.90094 A3 1.91850 -0.00002 -0.00006 -0.00027 -0.00033 1.91817 A4 1.91153 0.00000 -0.00027 0.00040 0.00014 1.91166 A5 1.91323 0.00000 0.00003 0.00011 0.00014 1.91337 A6 1.85976 0.00001 0.00017 -0.00005 0.00012 1.85988 A7 1.92067 -0.00004 0.00001 -0.00025 -0.00024 1.92043 A8 1.87806 0.00001 -0.00023 0.00012 -0.00010 1.87795 A9 1.94933 0.00003 -0.00009 0.00033 0.00024 1.94957 A10 1.87803 0.00002 -0.00021 0.00034 0.00014 1.87817 A11 1.94982 0.00000 -0.00009 0.00004 -0.00004 1.94978 A12 1.88471 -0.00002 0.00060 -0.00059 0.00001 1.88472 A13 1.95825 0.00004 0.00093 -0.00050 0.00042 1.95867 A14 1.90141 -0.00002 -0.00043 0.00019 -0.00024 1.90117 A15 1.91780 -0.00004 -0.00005 -0.00038 -0.00043 1.91737 A16 1.91297 -0.00000 0.00050 -0.00032 0.00019 1.91316 A17 1.91090 0.00001 -0.00095 0.00091 -0.00004 1.91087 A18 1.85988 0.00001 -0.00005 0.00012 0.00007 1.85996 A19 1.96904 -0.00004 0.00038 -0.00056 -0.00019 1.96884 A20 1.91102 -0.00001 0.00112 -0.00097 0.00015 1.91117 A21 1.93143 0.00003 -0.00023 0.00061 0.00039 1.93182 A22 1.88015 0.00003 0.00060 -0.00017 0.00043 1.88058 A23 1.90435 0.00001 -0.00237 0.00167 -0.00069 1.90365 A24 1.86424 -0.00002 0.00054 -0.00061 -0.00007 1.86417 A25 1.94280 0.00003 0.00059 0.00063 0.00121 1.94401 A26 1.87316 -0.00001 -0.00175 0.00059 -0.00115 1.87200 A27 1.90253 -0.00002 0.00049 0.00007 0.00056 1.90309 A28 1.94778 0.00002 -0.00051 0.00050 -0.00001 1.94776 A29 1.90280 0.00004 0.00114 0.00037 0.00151 1.90431 A30 1.89363 -0.00007 0.00003 -0.00225 -0.00223 1.89141 A31 1.96752 -0.00003 0.00096 -0.00055 0.00040 1.96792 A32 1.93027 0.00002 -0.00022 0.00046 0.00024 1.93051 A33 1.91473 -0.00006 0.00137 -0.00175 -0.00037 1.91435 A34 1.90985 0.00002 -0.00084 0.00124 0.00040 1.91026 A35 1.88092 0.00009 -0.00138 0.00151 0.00012 1.88105 A36 1.85662 -0.00004 0.00003 -0.00090 -0.00088 1.85575 A37 1.88858 -0.00000 -0.00246 0.00116 -0.00130 1.88727 A38 1.94182 0.00004 -0.00031 0.00048 0.00017 1.94199 A39 1.94185 0.00004 -0.00031 0.00040 0.00009 1.94194 A40 1.93496 -0.00004 -0.00021 -0.00021 -0.00042 1.93454 A41 1.88252 -0.00004 0.00081 -0.00068 0.00013 1.88265 A42 1.88002 -0.00000 0.00003 -0.00002 0.00001 1.88002 A43 1.88003 0.00000 0.00004 -0.00001 0.00003 1.88006 D1 -0.95627 -0.00001 0.00193 -0.00196 -0.00004 -0.95631 D2 1.08524 0.00000 0.00155 -0.00162 -0.00006 1.08518 D3 -3.13237 -0.00000 0.00210 -0.00207 0.00003 -3.13234 D4 1.16236 -0.00000 0.00166 -0.00157 0.00009 1.16245 D5 -3.07931 0.00001 0.00129 -0.00122 0.00007 -3.07924 D6 -1.01374 0.00000 0.00183 -0.00168 0.00016 -1.01358 D7 -3.08925 -0.00002 0.00174 -0.00174 0.00000 -3.08925 D8 -1.04774 -0.00000 0.00137 -0.00139 -0.00002 -1.04776 D9 1.01783 -0.00001 0.00191 -0.00185 0.00007 1.01790 D10 0.94678 0.00001 -0.00077 -0.00012 -0.00089 0.94589 D11 3.09118 0.00002 -0.00133 0.00143 0.00010 3.09129 D12 -1.14936 -0.00005 -0.00059 -0.00046 -0.00105 -1.15040 D13 -1.16581 0.00001 -0.00056 -0.00033 -0.00089 -1.16670 D14 0.97859 0.00003 -0.00113 0.00123 0.00010 0.97869 D15 3.02124 -0.00004 -0.00039 -0.00066 -0.00105 3.02019 D16 3.08276 0.00000 -0.00063 -0.00056 -0.00120 3.08157 D17 -1.05602 0.00002 -0.00120 0.00099 -0.00020 -1.05623 D18 0.98662 -0.00005 -0.00046 -0.00090 -0.00136 0.98527 D19 0.95452 0.00001 -0.00214 0.00242 0.00028 0.95480 D20 -1.16689 0.00000 -0.00308 0.00301 -0.00007 -1.16696 D21 3.08475 0.00002 -0.00275 0.00297 0.00022 3.08497 D22 -1.08702 0.00001 -0.00175 0.00221 0.00046 -1.08656 D23 3.07476 -0.00000 -0.00270 0.00281 0.00011 3.07487 D24 1.04322 0.00001 -0.00237 0.00276 0.00040 1.04361 D25 3.13033 0.00002 -0.00231 0.00269 0.00038 3.13071 D26 1.00892 0.00001 -0.00325 0.00328 0.00003 1.00896 D27 -1.02262 0.00003 -0.00292 0.00324 0.00032 -1.02230 D28 -3.11038 -0.00002 0.00213 -0.00222 -0.00009 -3.11047 D29 -1.01080 -0.00002 0.00274 -0.00248 0.00025 -1.01054 D30 1.08102 -0.00002 0.00244 -0.00237 0.00007 1.08109 D31 1.01307 0.00001 0.00225 -0.00217 0.00008 1.01314 D32 3.11265 0.00001 0.00286 -0.00243 0.00042 3.11307 D33 -1.07872 0.00001 0.00256 -0.00232 0.00024 -1.07848 D34 -1.04878 -0.00000 0.00217 -0.00225 -0.00007 -1.04885 D35 1.05080 -0.00000 0.00278 -0.00251 0.00027 1.05107 D36 -3.14057 -0.00000 0.00249 -0.00240 0.00009 -3.14048 D37 -0.94480 -0.00000 0.00203 -0.00102 0.00101 -0.94379 D38 1.14879 0.00000 0.00380 -0.00226 0.00153 1.15032 D39 -3.08400 -0.00001 0.00500 -0.00324 0.00177 -3.08223 D40 1.16997 -0.00000 0.00244 -0.00132 0.00112 1.17109 D41 -3.01963 0.00001 0.00421 -0.00257 0.00164 -3.01798 D42 -0.96922 -0.00001 0.00542 -0.00355 0.00187 -0.96735 D43 -3.07896 0.00001 0.00213 -0.00084 0.00129 -3.07766 D44 -0.98537 0.00002 0.00390 -0.00208 0.00182 -0.98355 D45 1.06504 0.00001 0.00511 -0.00306 0.00205 1.06709 D46 0.90167 -0.00001 -0.00153 -0.00032 -0.00186 0.89981 D47 -1.23437 -0.00005 -0.00010 -0.00172 -0.00182 -1.23619 D48 3.00121 0.00004 0.00056 0.00059 0.00115 3.00236 D49 -1.20959 0.00001 -0.00357 0.00136 -0.00222 -1.21181 D50 2.93755 -0.00003 -0.00215 -0.00004 -0.00218 2.93537 D51 0.88995 0.00006 -0.00148 0.00227 0.00079 0.89074 D52 3.05595 0.00001 -0.00330 0.00130 -0.00200 3.05395 D53 0.91991 -0.00003 -0.00187 -0.00009 -0.00197 0.91794 D54 -1.12769 0.00006 -0.00121 0.00221 0.00100 -1.12669 D55 -0.90320 0.00000 0.00064 0.00091 0.00156 -0.90164 D56 -3.05896 -0.00001 0.00087 -0.00021 0.00067 -3.05829 D57 1.21229 -0.00003 0.00202 -0.00060 0.00142 1.21372 D58 1.18918 0.00002 -0.00153 0.00243 0.00090 1.19009 D59 -0.96658 0.00001 -0.00130 0.00131 0.00001 -0.96657 D60 -2.97852 -0.00001 -0.00015 0.00092 0.00077 -2.97774 D61 -3.00258 -0.00002 -0.00107 0.00018 -0.00089 -3.00346 D62 1.12485 -0.00003 -0.00084 -0.00093 -0.00178 1.12307 D63 -0.88709 -0.00005 0.00031 -0.00133 -0.00102 -0.88811 D64 -3.10574 -0.00012 -0.01083 -0.00749 -0.01832 -3.12406 D65 1.04450 -0.00017 -0.01007 -0.00897 -0.01904 1.02546 D66 -1.05232 -0.00018 -0.01118 -0.00828 -0.01946 -1.07178 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.021499 0.001800 NO RMS Displacement 0.002500 0.001200 NO Predicted change in Energy=-7.568242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009287 0.006860 0.006773 2 6 0 -0.007285 -0.014025 1.542869 3 6 0 1.436591 0.002983 2.067548 4 6 0 2.242155 1.182860 1.510651 5 6 0 2.220463 1.246855 -0.014700 6 6 0 0.788816 1.187926 -0.555800 7 1 0 0.813817 1.150015 -1.650139 8 1 0 0.292071 2.128701 -0.291308 9 8 0 3.018379 0.145728 -0.501126 10 1 0 3.026347 0.183543 -1.465181 11 1 0 2.688851 2.183133 -0.340056 12 1 0 1.825189 2.121903 1.890219 13 1 0 3.280216 1.137085 1.851642 14 1 0 1.925575 -0.938393 1.793217 15 1 0 1.434257 0.046328 3.161340 16 1 0 -0.497540 0.907057 1.888389 17 6 0 -0.795517 -1.203761 2.093419 18 1 0 -0.815966 -1.194273 3.186744 19 1 0 -1.829793 -1.192762 1.738374 20 1 0 -0.344626 -2.149723 1.776849 21 1 0 0.417749 -0.932623 -0.361838 22 1 0 -1.038296 0.048554 -0.363974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536239 0.000000 3 C 2.517414 1.536345 0.000000 4 C 2.951883 2.548245 1.533356 0.000000 5 C 2.551437 2.996447 2.549006 1.526847 0.000000 6 C 1.532440 2.546149 2.950535 2.526349 1.531624 7 H 2.174778 3.496355 3.940143 3.468692 2.159327 8 H 2.163764 2.836387 3.375324 2.818599 2.138425 9 O 3.073110 3.654870 3.020019 2.392784 1.444216 10 H 3.378304 4.276718 3.878157 3.235609 1.970780 11 H 3.483734 3.955004 3.481059 2.150628 1.096294 12 H 3.374326 2.835631 2.161545 1.095323 2.133229 13 H 3.937229 3.496864 2.175260 1.093590 2.149036 14 H 2.797958 2.157099 1.095696 2.163280 2.851460 15 H 3.469390 2.168210 1.094653 2.160828 3.485199 16 H 2.142247 1.099148 2.142501 2.779331 3.335378 17 C 2.537292 1.529669 2.537559 3.906793 4.421065 18 H 3.493660 2.179283 2.785683 4.220444 5.042642 19 H 2.784202 2.179261 3.493913 4.719767 5.042774 20 H 2.810066 2.174800 2.809161 4.227105 4.618016 21 H 1.095839 2.156938 2.795588 3.363026 2.849632 22 H 1.094556 2.168629 3.469790 3.944900 3.489617 6 7 8 9 10 6 C 0.000000 7 H 1.095281 0.000000 8 H 1.096253 1.753987 0.000000 9 O 2.461730 2.681215 3.377716 0.000000 10 H 2.615779 2.421480 3.554980 0.964829 0.000000 11 H 2.155717 2.509862 2.397894 2.070157 2.319088 12 H 2.815917 3.808094 2.666376 3.323778 4.056935 13 H 3.464886 4.283195 3.808484 2.566488 3.460491 14 H 3.366204 4.177816 4.052239 2.762887 3.617678 15 H 3.941696 4.975279 4.190662 3.991614 4.894719 16 H 2.776267 3.781517 2.620492 4.318691 4.918098 17 C 3.904950 4.705788 4.239702 4.806099 5.403229 18 H 4.717714 5.616699 4.936268 5.486181 6.188873 19 H 4.217585 4.894824 4.433287 5.505605 5.978217 20 H 4.226800 4.896377 4.794535 4.665626 5.226696 21 H 2.161490 2.480719 3.064714 2.818780 3.044335 22 H 2.161782 2.509533 2.470256 4.060156 4.213336 11 12 13 14 15 11 H 0.000000 12 H 2.392444 0.000000 13 H 2.499493 1.757401 0.000000 14 H 3.857119 3.063477 2.479128 0.000000 15 H 4.289489 2.465073 2.512494 1.755799 0.000000 16 H 4.092362 2.621245 3.784931 3.047331 2.468420 17 C 5.434489 4.239036 4.706338 2.750433 2.770391 18 H 6.010734 4.433249 4.898615 3.086007 2.569677 19 H 6.011213 4.936492 5.617225 3.764372 3.770172 20 H 5.697097 4.792467 4.893688 2.573208 3.147044 21 H 3.855686 4.047564 4.168561 2.630177 3.795315 22 H 4.295186 4.192816 4.974274 3.796323 4.305969 16 17 18 19 20 16 H 0.000000 17 C 2.141584 0.000000 18 H 2.490523 1.093557 0.000000 19 H 2.491314 1.093575 1.767943 0.000000 20 H 3.062635 1.094698 1.767159 1.767194 0.000000 21 H 3.047244 2.752057 3.766025 3.087071 2.576146 22 H 2.470341 2.768757 3.768507 2.566555 3.145906 21 22 21 H 0.000000 22 H 1.755785 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547823 -1.260280 0.050842 2 6 0 -1.362209 -0.003813 -0.292808 3 6 0 -0.565673 1.256940 0.076503 4 6 0 0.821617 1.278410 -0.576297 5 6 0 1.634123 0.019843 -0.281161 6 6 0 0.837449 -1.247734 -0.604320 7 1 0 1.414726 -2.128204 -0.302385 8 1 0 0.731226 -1.307627 -1.693770 9 8 0 2.011049 0.070105 1.112094 10 1 0 2.539443 -0.712877 1.308647 11 1 0 2.547732 0.033736 -0.886955 12 1 0 0.713046 1.358513 -1.663278 13 1 0 1.388701 2.154588 -0.249698 14 1 0 -0.460260 1.304312 1.166087 15 1 0 -1.123639 2.150077 -0.222236 16 1 0 -1.514568 0.006052 -1.381300 17 6 0 -2.737562 -0.020592 0.376527 18 1 0 -3.323007 0.861366 0.102173 19 1 0 -3.309225 -0.906450 0.086075 20 1 0 -2.640001 -0.029736 1.466831 21 1 0 -0.437768 -1.325631 1.139180 22 1 0 -1.094330 -2.155610 -0.261835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3425004 1.5207364 1.2978253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.1991160463 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.13D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000081 0.000009 0.000081 Ang= -0.01 deg. 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= 6597867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1470 503. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1475 550. Error on total polarization charges = 0.01501 SCF Done: E(RB3LYP) = -350.525488678 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040984 -0.000148157 0.000102801 2 6 0.000091585 0.000062870 -0.000050086 3 6 -0.000059744 -0.000100259 0.000058651 4 6 0.000005991 0.000047679 -0.000147344 5 6 0.000101862 -0.000414563 0.000044048 6 6 0.000103744 0.000215218 -0.000068248 7 1 -0.000029410 0.000031318 -0.000005652 8 1 -0.000034072 -0.000081528 -0.000026069 9 8 -0.000038426 0.000444847 -0.000059399 10 1 -0.000138355 -0.000139218 0.000112399 11 1 0.000074243 0.000061735 0.000001473 12 1 0.000018900 -0.000052129 -0.000015563 13 1 -0.000015566 0.000036570 0.000059899 14 1 -0.000006340 0.000054112 -0.000002154 15 1 -0.000003691 -0.000032063 -0.000007815 16 1 -0.000014981 -0.000011879 0.000002761 17 6 0.000053274 0.000016607 -0.000040043 18 1 -0.000021914 -0.000007634 -0.000014279 19 1 0.000002201 -0.000007795 0.000040869 20 1 -0.000017196 0.000008788 0.000008421 21 1 -0.000039241 0.000020765 0.000019969 22 1 0.000008117 -0.000005284 -0.000014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444847 RMS 0.000097936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343249 RMS 0.000043506 Search for a local minimum. Step number 5 out of a maximum of 132 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= -9.57D-06 DEPred=-7.57D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0345D-01 Trust test= 1.26D+00 RLast= 3.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00271 0.00457 0.00492 0.00520 0.00629 Eigenvalues --- 0.01796 0.01982 0.03601 0.03695 0.03796 Eigenvalues --- 0.04473 0.04523 0.04741 0.04793 0.05132 Eigenvalues --- 0.05398 0.05420 0.05465 0.05741 0.06241 Eigenvalues --- 0.06368 0.07711 0.08215 0.08229 0.08356 Eigenvalues --- 0.08420 0.08505 0.09304 0.12318 0.13623 Eigenvalues --- 0.15534 0.15886 0.15990 0.16000 0.16031 Eigenvalues --- 0.16229 0.18094 0.20427 0.26946 0.27437 Eigenvalues --- 0.27703 0.28492 0.28787 0.28989 0.29351 Eigenvalues --- 0.31035 0.31794 0.31927 0.31935 0.31936 Eigenvalues --- 0.31997 0.32003 0.32036 0.32067 0.32114 Eigenvalues --- 0.32151 0.32208 0.33953 0.47039 0.58848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.03154704D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94274 -1.02421 0.02894 0.05254 Iteration 1 RMS(Cart)= 0.00246825 RMS(Int)= 0.00001985 Iteration 2 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90307 -0.00006 -0.00015 0.00001 -0.00014 2.90293 R2 2.89589 0.00011 -0.00037 0.00059 0.00022 2.89611 R3 2.07084 -0.00004 0.00035 -0.00032 0.00003 2.07086 R4 2.06841 -0.00000 0.00053 -0.00044 0.00010 2.06851 R5 2.90327 -0.00005 -0.00012 -0.00000 -0.00012 2.90315 R6 2.07709 -0.00000 0.00032 -0.00023 0.00009 2.07718 R7 2.89066 -0.00002 0.00040 -0.00041 -0.00001 2.89065 R8 2.89762 0.00006 -0.00021 0.00025 0.00004 2.89766 R9 2.07057 -0.00005 0.00033 -0.00035 -0.00002 2.07054 R10 2.06859 -0.00001 0.00068 -0.00057 0.00011 2.06870 R11 2.88532 -0.00005 -0.00061 0.00018 -0.00043 2.88489 R12 2.06986 -0.00006 0.00026 -0.00026 0.00000 2.06986 R13 2.06659 0.00000 0.00080 -0.00071 0.00009 2.06668 R14 2.89435 0.00001 -0.00065 -0.00001 -0.00066 2.89369 R15 2.72917 -0.00034 0.00348 -0.00241 0.00107 2.73025 R16 2.07170 0.00008 0.00064 -0.00043 0.00021 2.07190 R17 2.06978 0.00000 0.00078 -0.00065 0.00014 2.06992 R18 2.07162 -0.00006 0.00083 -0.00080 0.00004 2.07166 R19 1.82326 -0.00012 -0.00046 0.00023 -0.00023 1.82303 R20 2.06652 -0.00001 0.00052 -0.00047 0.00005 2.06657 R21 2.06656 -0.00001 0.00053 -0.00047 0.00007 2.06662 R22 2.06868 -0.00002 0.00031 -0.00025 0.00005 2.06873 A1 1.95722 -0.00002 -0.00007 -0.00022 -0.00029 1.95693 A2 1.90094 -0.00001 -0.00010 0.00008 -0.00002 1.90092 A3 1.91817 0.00002 -0.00031 0.00043 0.00012 1.91829 A4 1.91166 0.00003 0.00019 0.00021 0.00041 1.91207 A5 1.91337 -0.00001 0.00018 -0.00027 -0.00009 1.91328 A6 1.85988 -0.00001 0.00011 -0.00023 -0.00011 1.85977 A7 1.92043 0.00003 -0.00025 0.00028 0.00003 1.92046 A8 1.87795 0.00000 -0.00013 0.00014 0.00001 1.87796 A9 1.94957 -0.00002 0.00033 -0.00037 -0.00004 1.94953 A10 1.87817 0.00000 0.00012 0.00002 0.00014 1.87830 A11 1.94978 -0.00002 0.00006 -0.00011 -0.00005 1.94973 A12 1.88472 -0.00000 -0.00014 0.00006 -0.00008 1.88464 A13 1.95867 -0.00002 0.00023 -0.00045 -0.00022 1.95846 A14 1.90117 0.00002 -0.00019 0.00017 -0.00002 1.90116 A15 1.91737 -0.00001 -0.00043 0.00045 0.00002 1.91739 A16 1.91316 -0.00001 0.00012 -0.00019 -0.00008 1.91308 A17 1.91087 0.00002 0.00016 0.00013 0.00028 1.91115 A18 1.85996 -0.00001 0.00010 -0.00009 0.00002 1.85997 A19 1.96884 0.00001 -0.00057 0.00046 -0.00010 1.96875 A20 1.91117 -0.00000 0.00004 -0.00005 -0.00002 1.91114 A21 1.93182 -0.00002 0.00054 -0.00036 0.00018 1.93200 A22 1.88058 -0.00001 0.00049 -0.00049 -0.00000 1.88058 A23 1.90365 0.00004 -0.00036 0.00058 0.00022 1.90387 A24 1.86417 -0.00001 -0.00012 -0.00018 -0.00029 1.86388 A25 1.94401 0.00000 0.00053 -0.00021 0.00033 1.94434 A26 1.87200 0.00003 -0.00076 0.00046 -0.00030 1.87170 A27 1.90309 -0.00000 0.00025 0.00017 0.00042 1.90350 A28 1.94776 -0.00002 0.00025 -0.00061 -0.00036 1.94740 A29 1.90431 -0.00000 0.00126 -0.00071 0.00056 1.90487 A30 1.89141 -0.00001 -0.00163 0.00096 -0.00067 1.89073 A31 1.96792 -0.00003 -0.00003 0.00001 -0.00002 1.96790 A32 1.93051 0.00002 0.00030 -0.00006 0.00023 1.93074 A33 1.91435 -0.00004 -0.00073 0.00038 -0.00035 1.91400 A34 1.91026 0.00001 0.00032 -0.00003 0.00028 1.91054 A35 1.88105 0.00005 0.00092 -0.00062 0.00030 1.88135 A36 1.85575 -0.00002 -0.00081 0.00033 -0.00048 1.85527 A37 1.88727 0.00006 -0.00052 0.00015 -0.00037 1.88690 A38 1.94199 0.00001 0.00030 -0.00030 0.00000 1.94199 A39 1.94194 0.00002 0.00023 -0.00013 0.00010 1.94204 A40 1.93454 0.00002 -0.00039 0.00051 0.00012 1.93465 A41 1.88265 -0.00003 -0.00013 -0.00013 -0.00025 1.88240 A42 1.88002 -0.00001 -0.00002 0.00004 0.00001 1.88004 A43 1.88006 -0.00001 -0.00001 0.00002 0.00001 1.88007 D1 -0.95631 -0.00003 -0.00002 -0.00034 -0.00036 -0.95667 D2 1.08518 -0.00001 -0.00009 -0.00009 -0.00018 1.08501 D3 -3.13234 -0.00002 -0.00015 -0.00014 -0.00029 -3.13263 D4 1.16245 -0.00001 0.00011 -0.00016 -0.00005 1.16240 D5 -3.07924 0.00002 0.00004 0.00009 0.00014 -3.07911 D6 -1.01358 0.00001 -0.00002 0.00004 0.00002 -1.01356 D7 -3.08925 -0.00001 0.00002 -0.00015 -0.00013 -3.08938 D8 -1.04776 0.00001 -0.00005 0.00010 0.00005 -1.04771 D9 1.01790 -0.00000 -0.00011 0.00005 -0.00006 1.01784 D10 0.94589 0.00001 -0.00020 0.00016 -0.00003 0.94586 D11 3.09129 0.00001 0.00042 0.00008 0.00049 3.09178 D12 -1.15040 -0.00002 -0.00084 0.00068 -0.00016 -1.15057 D13 -1.16670 0.00000 -0.00016 0.00006 -0.00010 -1.16679 D14 0.97869 0.00001 0.00045 -0.00002 0.00043 0.97913 D15 3.02019 -0.00002 -0.00080 0.00058 -0.00023 3.01996 D16 3.08157 0.00001 -0.00051 0.00037 -0.00014 3.08142 D17 -1.05623 0.00002 0.00010 0.00028 0.00039 -1.05584 D18 0.98527 -0.00002 -0.00116 0.00088 -0.00027 0.98500 D19 0.95480 0.00001 0.00041 0.00005 0.00046 0.95525 D20 -1.16696 0.00002 0.00024 0.00047 0.00071 -1.16625 D21 3.08497 0.00002 0.00046 0.00022 0.00069 3.08566 D22 -1.08656 -0.00001 0.00063 -0.00028 0.00035 -1.08621 D23 3.07487 0.00000 0.00046 0.00014 0.00060 3.07547 D24 1.04361 0.00000 0.00069 -0.00011 0.00058 1.04419 D25 3.13071 -0.00000 0.00069 -0.00030 0.00039 3.13110 D26 1.00896 0.00001 0.00052 0.00012 0.00064 1.00960 D27 -1.02230 0.00001 0.00075 -0.00013 0.00062 -1.02168 D28 -3.11047 0.00001 -0.00069 0.00019 -0.00050 -3.11097 D29 -1.01054 -0.00000 -0.00049 -0.00026 -0.00076 -1.01130 D30 1.08109 0.00001 -0.00060 0.00001 -0.00060 1.08049 D31 1.01314 -0.00000 -0.00065 0.00018 -0.00048 1.01267 D32 3.11307 -0.00002 -0.00045 -0.00027 -0.00073 3.11234 D33 -1.07848 -0.00001 -0.00057 -0.00001 -0.00057 -1.07905 D34 -1.04885 0.00000 -0.00075 0.00018 -0.00057 -1.04942 D35 1.05107 -0.00001 -0.00054 -0.00027 -0.00082 1.05026 D36 -3.14048 -0.00000 -0.00066 -0.00000 -0.00066 -3.14114 D37 -0.94379 0.00001 -0.00013 0.00011 -0.00002 -0.94381 D38 1.15032 0.00000 0.00015 -0.00025 -0.00010 1.15022 D39 -3.08223 -0.00003 0.00035 -0.00071 -0.00036 -3.08259 D40 1.17109 0.00001 -0.00014 -0.00010 -0.00024 1.17085 D41 -3.01798 0.00001 0.00014 -0.00046 -0.00032 -3.01830 D42 -0.96735 -0.00003 0.00035 -0.00093 -0.00058 -0.96792 D43 -3.07766 0.00002 0.00015 -0.00025 -0.00010 -3.07776 D44 -0.98355 0.00001 0.00043 -0.00061 -0.00018 -0.98373 D45 1.06709 -0.00003 0.00063 -0.00107 -0.00044 1.06665 D46 0.89981 0.00001 -0.00007 -0.00000 -0.00007 0.89975 D47 -1.23619 0.00001 -0.00020 0.00057 0.00037 -1.23582 D48 3.00236 0.00000 0.00202 -0.00090 0.00111 3.00347 D49 -1.21181 0.00001 -0.00009 0.00011 0.00002 -1.21179 D50 2.93537 0.00001 -0.00023 0.00069 0.00046 2.93583 D51 0.89074 0.00001 0.00199 -0.00079 0.00120 0.89194 D52 3.05395 0.00001 -0.00003 0.00028 0.00025 3.05420 D53 0.91794 0.00001 -0.00017 0.00086 0.00069 0.91863 D54 -1.12669 0.00001 0.00205 -0.00062 0.00143 -1.12526 D55 -0.90164 -0.00000 -0.00000 0.00008 0.00008 -0.90156 D56 -3.05829 -0.00001 -0.00060 0.00018 -0.00042 -3.05871 D57 1.21372 -0.00003 -0.00031 0.00014 -0.00016 1.21355 D58 1.19009 0.00003 -0.00044 0.00012 -0.00032 1.18976 D59 -0.96657 0.00002 -0.00104 0.00022 -0.00082 -0.96739 D60 -2.97774 0.00000 -0.00074 0.00018 -0.00057 -2.97831 D61 -3.00346 0.00000 -0.00149 0.00047 -0.00102 -3.00448 D62 1.12307 -0.00001 -0.00209 0.00057 -0.00152 1.12155 D63 -0.88811 -0.00003 -0.00179 0.00053 -0.00126 -0.88937 D64 -3.12406 -0.00011 -0.01557 -0.00117 -0.01673 -3.14079 D65 1.02546 -0.00012 -0.01588 -0.00084 -0.01673 1.00873 D66 -1.07178 -0.00010 -0.01654 -0.00022 -0.01676 -1.08854 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.021646 0.001800 NO RMS Displacement 0.002470 0.001200 NO Predicted change in Energy=-2.482712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008127 0.006869 0.006334 2 6 0 -0.006675 -0.013966 1.542358 3 6 0 1.436932 0.003258 2.067582 4 6 0 2.242108 1.183713 1.511287 5 6 0 2.220729 1.248063 -0.013823 6 6 0 0.789742 1.188540 -0.555618 7 1 0 0.815055 1.151354 -1.650047 8 1 0 0.292016 2.128826 -0.291149 9 8 0 3.019254 0.146578 -0.500127 10 1 0 3.014893 0.175767 -1.464383 11 1 0 2.689746 2.184097 -0.339347 12 1 0 1.824527 2.122429 1.890992 13 1 0 3.280097 1.138666 1.852752 14 1 0 1.926360 -0.937753 1.792838 15 1 0 1.434183 0.045934 3.161456 16 1 0 -0.497375 0.907005 1.887696 17 6 0 -0.794862 -1.203868 2.092598 18 1 0 -0.815305 -1.194671 3.185952 19 1 0 -1.829263 -1.192760 1.737811 20 1 0 -0.344077 -2.149820 1.775750 21 1 0 0.419229 -0.932564 -0.362075 22 1 0 -1.037017 0.048275 -0.364927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536165 0.000000 3 C 2.517331 1.536281 0.000000 4 C 2.951848 2.548024 1.533378 0.000000 5 C 2.551229 2.995955 2.548750 1.526617 0.000000 6 C 1.532557 2.545938 2.950411 2.526160 1.531277 7 H 2.175103 3.496377 3.940257 3.468654 2.159283 8 H 2.163627 2.835934 3.375276 2.818665 2.138361 9 O 3.072631 3.654280 3.019506 2.392779 1.444784 10 H 3.366034 4.266891 3.872273 3.235392 1.970948 11 H 3.484012 3.955121 3.481223 2.150813 1.096404 12 H 3.374337 2.835318 2.161550 1.095325 2.133029 13 H 3.937339 3.496824 2.175445 1.093640 2.149030 14 H 2.797525 2.157023 1.095685 2.163235 2.851047 15 H 3.469378 2.168212 1.094710 2.161098 3.485136 16 H 2.142225 1.099196 2.142583 2.779032 3.334695 17 C 2.537190 1.529664 2.537456 3.906617 4.420720 18 H 3.493595 2.179300 2.785383 4.220070 5.042124 19 H 2.784539 2.179354 3.493886 4.719640 5.042646 20 H 2.809805 2.174899 2.809431 4.227379 4.618053 21 H 1.095854 2.156868 2.795482 3.363184 2.849880 22 H 1.094607 2.168689 3.469806 3.944878 3.489367 6 7 8 9 10 6 C 0.000000 7 H 1.095353 0.000000 8 H 1.096273 1.753746 0.000000 9 O 2.461602 2.681489 3.377988 0.000000 10 H 2.608228 2.413613 3.550348 0.964707 0.000000 11 H 2.155904 2.509773 2.398851 2.070243 2.324825 12 H 2.815817 3.808014 2.666527 3.323974 4.057708 13 H 3.464765 4.283246 3.808590 2.566772 3.464230 14 H 3.365749 4.177658 4.051912 2.761862 3.610307 15 H 3.941762 4.975524 4.190880 3.991212 4.890183 16 H 2.775917 3.781243 2.619800 4.318174 4.909905 17 C 3.904822 4.705985 4.239152 4.805560 5.391636 18 H 4.717543 5.616831 4.935790 5.485433 6.178521 19 H 4.217771 4.895392 4.432769 5.505480 5.965966 20 H 4.226756 4.896674 4.794111 4.665303 5.214354 21 H 2.161902 2.481585 3.064853 2.818464 3.030008 22 H 2.161855 2.509679 2.469912 4.059715 4.200361 11 12 13 14 15 11 H 0.000000 12 H 2.393077 0.000000 13 H 2.499348 1.757252 0.000000 14 H 3.856802 3.063449 2.479458 0.000000 15 H 4.289966 2.465417 2.512801 1.755845 0.000000 16 H 4.092485 2.620782 3.784730 3.047396 2.468770 17 C 5.434626 4.238643 4.706409 2.750586 2.770037 18 H 6.010756 4.432696 4.898388 3.086017 2.569027 19 H 6.011589 4.936003 5.617323 3.764673 3.769776 20 H 5.697417 4.792519 4.894354 2.573768 3.147018 21 H 3.856079 4.047735 4.168935 2.629662 3.795111 22 H 4.295481 4.192818 4.974387 3.796025 4.306067 16 17 18 19 20 16 H 0.000000 17 C 2.141557 0.000000 18 H 2.490700 1.093583 0.000000 19 H 2.491064 1.093611 1.767831 0.000000 20 H 3.062713 1.094726 1.767211 1.767253 0.000000 21 H 3.047236 2.751916 3.765803 3.087546 2.575780 22 H 2.470413 2.768742 3.768662 2.566968 3.145518 21 22 21 H 0.000000 22 H 1.755764 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547405 -1.260204 0.050520 2 6 0 -1.361719 -0.003725 -0.292927 3 6 0 -0.565457 1.256922 0.077070 4 6 0 0.821754 1.278764 -0.575936 5 6 0 1.634118 0.020222 -0.281496 6 6 0 0.837903 -1.247179 -0.604829 7 1 0 1.415447 -2.127845 -0.303715 8 1 0 0.731207 -1.306972 -1.694257 9 8 0 2.010702 0.069997 1.112458 10 1 0 2.526192 -0.720578 1.312259 11 1 0 2.548433 0.034507 -0.886414 12 1 0 0.712993 1.359308 -1.662868 13 1 0 1.388898 2.154974 -0.249360 14 1 0 -0.459793 1.303528 1.166651 15 1 0 -1.123737 2.150183 -0.220917 16 1 0 -1.513899 0.006431 -1.381490 17 6 0 -2.737232 -0.020843 0.376060 18 1 0 -3.322505 0.861434 0.102257 19 1 0 -3.309147 -0.906259 0.084622 20 1 0 -2.640059 -0.030962 1.466417 21 1 0 -0.437670 -1.325894 1.138885 22 1 0 -1.093740 -2.155579 -0.262509 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3419355 1.5212052 1.2982380 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2220098172 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.13D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000232 0.000119 0.000015 Ang= -0.03 deg. 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= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1206 884. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1465 466. Error on total polarization charges = 0.01501 SCF Done: E(RB3LYP) = -350.525492614 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063525 -0.000119301 0.000048927 2 6 0.000025132 0.000040247 -0.000010309 3 6 -0.000033897 -0.000086181 0.000074717 4 6 0.000029480 0.000077724 -0.000023163 5 6 0.000399815 -0.000607790 -0.000132306 6 6 -0.000064436 0.000216723 -0.000102903 7 1 -0.000020109 0.000002222 0.000022923 8 1 0.000002800 -0.000083788 -0.000015014 9 8 -0.000221624 0.000592223 0.000141551 10 1 -0.000053943 -0.000108641 -0.000028252 11 1 -0.000007262 0.000039968 0.000031916 12 1 0.000018552 -0.000043155 -0.000017865 13 1 -0.000035552 0.000012049 0.000040505 14 1 -0.000008351 0.000055140 0.000003712 15 1 0.000004210 -0.000009393 -0.000049100 16 1 0.000008221 -0.000032761 -0.000002201 17 6 0.000009849 -0.000004700 -0.000013210 18 1 -0.000007492 -0.000008225 -0.000027733 19 1 0.000028021 -0.000006736 0.000027244 20 1 -0.000019572 0.000028171 0.000013287 21 1 -0.000028832 0.000045719 0.000013475 22 1 0.000038513 0.000000486 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607790 RMS 0.000130293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553328 RMS 0.000055063 Search for a local minimum. Step number 6 out of a maximum of 132 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= -3.94D-06 DEPred=-2.48D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8279D-02 Trust test= 1.59D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00309 0.00460 0.00500 0.00563 Eigenvalues --- 0.01795 0.02002 0.03605 0.03712 0.03784 Eigenvalues --- 0.04475 0.04640 0.04742 0.04788 0.05166 Eigenvalues --- 0.05401 0.05422 0.05463 0.05733 0.06219 Eigenvalues --- 0.06378 0.07727 0.08214 0.08230 0.08322 Eigenvalues --- 0.08364 0.08493 0.09302 0.12312 0.13504 Eigenvalues --- 0.15484 0.15897 0.15984 0.16001 0.16045 Eigenvalues --- 0.16365 0.18091 0.20439 0.26993 0.27440 Eigenvalues --- 0.27662 0.28467 0.28788 0.28941 0.29434 Eigenvalues --- 0.31105 0.31800 0.31929 0.31936 0.31949 Eigenvalues --- 0.32002 0.32033 0.32066 0.32110 0.32118 Eigenvalues --- 0.32152 0.32217 0.33868 0.51140 0.61550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.63257822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46379 -0.01234 -0.55159 0.08621 0.01393 Iteration 1 RMS(Cart)= 0.00198668 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90293 -0.00002 -0.00015 0.00001 -0.00014 2.90280 R2 2.89611 0.00008 -0.00002 0.00031 0.00029 2.89640 R3 2.07086 -0.00005 0.00011 -0.00013 -0.00002 2.07085 R4 2.06851 -0.00004 0.00024 -0.00018 0.00006 2.06857 R5 2.90315 -0.00001 -0.00014 0.00003 -0.00011 2.90304 R6 2.07718 -0.00003 0.00016 -0.00011 0.00004 2.07722 R7 2.89065 -0.00002 0.00012 -0.00008 0.00004 2.89069 R8 2.89766 0.00005 -0.00007 0.00018 0.00011 2.89778 R9 2.07054 -0.00005 0.00007 -0.00010 -0.00003 2.07051 R10 2.06870 -0.00005 0.00031 -0.00026 0.00005 2.06875 R11 2.88489 0.00003 -0.00036 0.00012 -0.00023 2.88466 R12 2.06986 -0.00005 0.00004 -0.00004 0.00000 2.06987 R13 2.06668 -0.00002 0.00038 -0.00026 0.00011 2.06679 R14 2.89369 0.00011 -0.00049 0.00037 -0.00013 2.89357 R15 2.73025 -0.00055 0.00185 -0.00183 0.00002 2.73027 R16 2.07190 0.00002 0.00036 -0.00011 0.00025 2.07215 R17 2.06992 -0.00002 0.00039 -0.00026 0.00013 2.07005 R18 2.07166 -0.00008 0.00030 -0.00030 -0.00001 2.07165 R19 1.82303 0.00002 -0.00029 0.00013 -0.00016 1.82287 R20 2.06657 -0.00003 0.00021 -0.00014 0.00007 2.06664 R21 2.06662 -0.00003 0.00022 -0.00015 0.00007 2.06669 R22 2.06873 -0.00004 0.00012 -0.00010 0.00002 2.06875 A1 1.95693 -0.00001 -0.00017 -0.00006 -0.00023 1.95670 A2 1.90092 0.00001 -0.00003 0.00007 0.00004 1.90096 A3 1.91829 0.00001 -0.00009 0.00019 0.00011 1.91840 A4 1.91207 0.00001 0.00029 -0.00001 0.00029 1.91236 A5 1.91328 -0.00001 0.00002 -0.00015 -0.00013 1.91315 A6 1.85977 -0.00000 -0.00002 -0.00005 -0.00007 1.85970 A7 1.92046 0.00003 -0.00010 0.00009 -0.00001 1.92045 A8 1.87796 -0.00000 -0.00002 0.00003 0.00001 1.87797 A9 1.94953 -0.00001 0.00011 -0.00010 0.00001 1.94954 A10 1.87830 -0.00000 0.00015 -0.00008 0.00007 1.87837 A11 1.94973 -0.00001 -0.00002 0.00007 0.00005 1.94977 A12 1.88464 -0.00000 -0.00013 -0.00000 -0.00013 1.88452 A13 1.95846 -0.00000 -0.00005 -0.00012 -0.00018 1.95828 A14 1.90116 0.00002 -0.00005 0.00011 0.00006 1.90122 A15 1.91739 -0.00001 -0.00018 0.00018 0.00000 1.91740 A16 1.91308 -0.00002 -0.00002 -0.00006 -0.00008 1.91300 A17 1.91115 0.00001 0.00026 -0.00012 0.00014 1.91129 A18 1.85997 0.00000 0.00005 0.00001 0.00006 1.86003 A19 1.96875 0.00001 -0.00023 0.00016 -0.00007 1.96868 A20 1.91114 -0.00001 -0.00010 0.00002 -0.00008 1.91106 A21 1.93200 -0.00002 0.00031 -0.00021 0.00010 1.93209 A22 1.88058 -0.00000 0.00013 -0.00014 -0.00002 1.88056 A23 1.90387 0.00003 0.00013 0.00020 0.00033 1.90420 A24 1.86388 -0.00001 -0.00024 -0.00003 -0.00028 1.86360 A25 1.94434 -0.00003 0.00055 -0.00044 0.00012 1.94446 A26 1.87170 0.00003 -0.00039 0.00051 0.00012 1.87182 A27 1.90350 -0.00001 0.00035 -0.00045 -0.00010 1.90340 A28 1.94740 0.00002 -0.00007 0.00026 0.00018 1.94759 A29 1.90487 -0.00001 0.00077 -0.00071 0.00006 1.90494 A30 1.89073 -0.00001 -0.00126 0.00086 -0.00040 1.89034 A31 1.96790 -0.00002 -0.00000 0.00000 -0.00000 1.96790 A32 1.93074 0.00001 0.00025 -0.00012 0.00013 1.93087 A33 1.91400 -0.00002 -0.00056 0.00009 -0.00047 1.91354 A34 1.91054 0.00001 0.00042 -0.00019 0.00023 1.91076 A35 1.88135 0.00003 0.00048 -0.00006 0.00042 1.88177 A36 1.85527 -0.00000 -0.00062 0.00030 -0.00032 1.85495 A37 1.88690 0.00011 -0.00035 0.00061 0.00027 1.88717 A38 1.94199 0.00001 0.00014 -0.00008 0.00006 1.94205 A39 1.94204 0.00001 0.00015 -0.00004 0.00011 1.94214 A40 1.93465 0.00001 -0.00011 0.00020 0.00009 1.93474 A41 1.88240 -0.00002 -0.00019 -0.00005 -0.00024 1.88216 A42 1.88004 -0.00001 0.00000 -0.00001 -0.00001 1.88003 A43 1.88007 -0.00001 0.00001 -0.00002 -0.00001 1.88006 D1 -0.95667 -0.00001 -0.00044 0.00004 -0.00039 -0.95706 D2 1.08501 -0.00000 -0.00032 0.00001 -0.00031 1.08470 D3 -3.13263 -0.00001 -0.00042 -0.00003 -0.00045 -3.13309 D4 1.16240 -0.00000 -0.00020 0.00004 -0.00015 1.16225 D5 -3.07911 0.00001 -0.00008 0.00001 -0.00007 -3.07918 D6 -1.01356 -0.00000 -0.00018 -0.00003 -0.00021 -1.01377 D7 -3.08938 0.00000 -0.00029 0.00014 -0.00015 -3.08953 D8 -1.04771 0.00001 -0.00017 0.00011 -0.00006 -1.04777 D9 1.01784 -0.00000 -0.00027 0.00006 -0.00021 1.01764 D10 0.94586 0.00001 -0.00024 0.00024 0.00000 0.94586 D11 3.09178 0.00001 0.00049 -0.00010 0.00039 3.09217 D12 -1.15057 -0.00000 -0.00045 0.00025 -0.00021 -1.15077 D13 -1.16679 0.00000 -0.00029 0.00019 -0.00010 -1.16689 D14 0.97913 0.00000 0.00044 -0.00015 0.00029 0.97942 D15 3.01996 -0.00001 -0.00051 0.00020 -0.00030 3.01966 D16 3.08142 0.00001 -0.00045 0.00034 -0.00011 3.08131 D17 -1.05584 0.00001 0.00028 -0.00000 0.00028 -1.05556 D18 0.98500 -0.00000 -0.00066 0.00035 -0.00032 0.98468 D19 0.95525 0.00000 0.00064 -0.00009 0.00054 0.95580 D20 -1.16625 0.00001 0.00074 -0.00002 0.00072 -1.16553 D21 3.08566 0.00000 0.00081 -0.00020 0.00061 3.08626 D22 -1.08621 -0.00001 0.00062 -0.00013 0.00050 -1.08571 D23 3.07547 -0.00000 0.00073 -0.00005 0.00067 3.07614 D24 1.04419 -0.00001 0.00080 -0.00024 0.00056 1.04475 D25 3.13110 0.00000 0.00070 -0.00011 0.00058 3.13168 D26 1.00960 0.00001 0.00080 -0.00004 0.00076 1.01035 D27 -1.02168 0.00000 0.00087 -0.00022 0.00065 -1.02104 D28 -3.11097 0.00001 -0.00063 0.00021 -0.00042 -3.11140 D29 -1.01130 0.00001 -0.00069 0.00007 -0.00062 -1.01192 D30 1.08049 0.00001 -0.00065 0.00015 -0.00050 1.07999 D31 1.01267 -0.00001 -0.00057 0.00012 -0.00045 1.01222 D32 3.11234 -0.00002 -0.00063 -0.00002 -0.00065 3.11170 D33 -1.07905 -0.00001 -0.00059 0.00006 -0.00053 -1.07958 D34 -1.04942 0.00000 -0.00066 0.00018 -0.00048 -1.04990 D35 1.05026 -0.00000 -0.00072 0.00004 -0.00068 1.04958 D36 -3.14114 -0.00000 -0.00068 0.00012 -0.00056 3.14148 D37 -0.94381 -0.00000 0.00005 -0.00027 -0.00022 -0.94403 D38 1.15022 -0.00001 -0.00001 -0.00033 -0.00034 1.14988 D39 -3.08259 -0.00003 -0.00019 -0.00049 -0.00068 -3.08327 D40 1.17085 0.00001 -0.00007 -0.00025 -0.00032 1.17054 D41 -3.01830 0.00000 -0.00013 -0.00031 -0.00044 -3.01874 D42 -0.96792 -0.00002 -0.00031 -0.00046 -0.00077 -0.96870 D43 -3.07776 0.00000 0.00013 -0.00034 -0.00021 -3.07797 D44 -0.98373 -0.00000 0.00007 -0.00040 -0.00033 -0.98406 D45 1.06665 -0.00002 -0.00011 -0.00055 -0.00066 1.06598 D46 0.89975 0.00001 -0.00046 0.00043 -0.00003 0.89972 D47 -1.23582 -0.00002 -0.00045 0.00004 -0.00041 -1.23623 D48 3.00347 -0.00002 0.00108 -0.00102 0.00005 3.00353 D49 -1.21179 0.00002 -0.00028 0.00040 0.00013 -1.21166 D50 2.93583 -0.00001 -0.00026 0.00002 -0.00025 2.93558 D51 0.89194 -0.00001 0.00126 -0.00105 0.00021 0.89215 D52 3.05420 0.00002 -0.00012 0.00042 0.00029 3.05449 D53 0.91863 -0.00001 -0.00011 0.00003 -0.00009 0.91855 D54 -1.12526 -0.00002 0.00141 -0.00104 0.00037 -1.12488 D55 -0.90156 -0.00001 0.00047 -0.00036 0.00011 -0.90145 D56 -3.05871 -0.00001 -0.00016 -0.00006 -0.00022 -3.05894 D57 1.21355 -0.00003 0.00010 -0.00029 -0.00019 1.21336 D58 1.18976 0.00003 0.00030 0.00017 0.00047 1.19023 D59 -0.96739 0.00002 -0.00033 0.00047 0.00013 -0.96726 D60 -2.97831 0.00001 -0.00008 0.00024 0.00017 -2.97814 D61 -3.00448 0.00002 -0.00081 0.00094 0.00013 -3.00435 D62 1.12155 0.00002 -0.00144 0.00124 -0.00021 1.12135 D63 -0.88937 -0.00000 -0.00119 0.00102 -0.00017 -0.88954 D64 -3.14079 -0.00006 -0.01440 -0.00035 -0.01475 3.12765 D65 1.00873 -0.00006 -0.01478 -0.00030 -0.01508 0.99365 D66 -1.08854 -0.00006 -0.01487 -0.00015 -0.01501 -1.10355 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000055 0.000300 YES Maximum Displacement 0.017236 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-1.698882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007189 0.006721 0.005990 2 6 0 -0.006152 -0.013989 1.541943 3 6 0 1.437264 0.003287 2.067519 4 6 0 2.242167 1.184264 1.511773 5 6 0 2.221198 1.248915 -0.013207 6 6 0 0.790517 1.188886 -0.555564 7 1 0 0.816033 1.152166 -1.650072 8 1 0 0.291833 2.128671 -0.291132 9 8 0 3.020743 0.148227 -0.499674 10 1 0 3.005772 0.169587 -1.463945 11 1 0 2.690047 2.185326 -0.338336 12 1 0 1.823938 2.122670 1.891534 13 1 0 3.280029 1.139891 1.853901 14 1 0 1.927045 -0.937402 1.792372 15 1 0 1.434236 0.045427 3.161438 16 1 0 -0.497038 0.906981 1.887093 17 6 0 -0.794557 -1.203817 2.092091 18 1 0 -0.814962 -1.194805 3.185482 19 1 0 -1.829088 -1.192441 1.737580 20 1 0 -0.344100 -2.149876 1.775071 21 1 0 0.420409 -0.932654 -0.362266 22 1 0 -1.035974 0.047938 -0.365677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536093 0.000000 3 C 2.517212 1.536222 0.000000 4 C 2.951879 2.547873 1.533437 0.000000 5 C 2.551298 2.995748 2.548640 1.526494 0.000000 6 C 1.532708 2.545806 2.950338 2.526102 1.531209 7 H 2.175380 3.496408 3.940347 3.468740 2.159439 8 H 2.163416 2.835481 3.375279 2.818896 2.138612 9 O 3.073124 3.654669 3.019750 2.392795 1.444797 10 H 3.356362 4.259196 3.867701 3.235360 1.971077 11 H 3.484244 3.954987 3.481220 2.150726 1.096536 12 H 3.374247 2.834917 2.161544 1.095327 2.132909 13 H 3.937594 3.496818 2.175611 1.093699 2.149210 14 H 2.797103 2.157002 1.095668 2.163216 2.850724 15 H 3.469301 2.168181 1.094735 2.161272 3.485121 16 H 2.142188 1.099219 2.142601 2.778668 3.334196 17 C 2.537157 1.529685 2.537465 3.906584 4.420742 18 H 3.493613 2.179385 2.785280 4.219871 5.041989 19 H 2.784907 2.179477 3.493950 4.719623 5.042846 20 H 2.809638 2.174988 2.809786 4.227836 4.618493 21 H 1.095845 2.156830 2.795324 3.363356 2.850250 22 H 1.094639 2.168728 3.469775 3.944904 3.489377 6 7 8 9 10 6 C 0.000000 7 H 1.095421 0.000000 8 H 1.096269 1.753587 0.000000 9 O 2.461708 2.681802 3.378254 0.000000 10 H 2.602207 2.407294 3.546684 0.964624 0.000000 11 H 2.155990 2.509981 2.399348 2.070063 2.330211 12 H 2.815706 3.807982 2.666723 3.323950 4.058387 13 H 3.464909 4.283604 3.808959 2.567088 3.467681 14 H 3.365353 4.177447 4.051631 2.761927 3.604535 15 H 3.941824 4.975709 4.191089 3.991405 4.886646 16 H 2.775580 3.780980 2.619066 4.318234 4.903354 17 C 3.904813 4.706213 4.238570 4.806432 5.382762 18 H 4.717518 5.617028 4.935315 5.486050 6.170635 19 H 4.218004 4.895920 4.432129 5.506683 5.956572 20 H 4.226884 4.897039 4.793702 4.666681 5.205072 21 H 2.162238 2.482223 3.064849 2.819383 3.018729 22 H 2.161918 2.509765 2.469429 4.060169 4.190072 11 12 13 14 15 11 H 0.000000 12 H 2.392987 0.000000 13 H 2.499383 1.757121 0.000000 14 H 3.856620 3.063414 2.479818 0.000000 15 H 4.290063 2.465657 2.512858 1.755892 0.000000 16 H 4.091969 2.620086 3.784386 3.047441 2.469017 17 C 5.434678 4.238190 4.706586 2.750986 2.769771 18 H 6.010629 4.432126 4.898251 3.086359 2.568588 19 H 6.011765 4.935409 5.617507 3.765180 3.769479 20 H 5.697939 4.792558 4.895211 2.574586 3.147038 21 H 3.856633 4.047778 4.169444 2.629152 3.794862 22 H 4.295626 4.192685 4.974612 3.795728 4.306098 16 17 18 19 20 16 H 0.000000 17 C 2.141497 0.000000 18 H 2.490862 1.093619 0.000000 19 H 2.490840 1.093646 1.767733 0.000000 20 H 3.062730 1.094734 1.767238 1.767280 0.000000 21 H 3.047225 2.752007 3.765818 3.088217 2.575717 22 H 2.470501 2.768717 3.768818 2.567344 3.145136 21 22 21 H 0.000000 22 H 1.755741 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547322 -1.260126 0.050490 2 6 0 -1.361474 -0.003604 -0.292863 3 6 0 -0.565333 1.256874 0.077720 4 6 0 0.821795 1.278994 -0.575591 5 6 0 1.634156 0.020483 -0.281649 6 6 0 0.838050 -1.246883 -0.605071 7 1 0 1.415702 -2.127756 -0.304523 8 1 0 0.730741 -1.306751 -1.694432 9 8 0 2.011542 0.070012 1.112109 10 1 0 2.515655 -0.726976 1.315038 11 1 0 2.548469 0.035064 -0.886803 12 1 0 0.712713 1.359720 -1.662479 13 1 0 1.388891 2.155407 -0.249278 14 1 0 -0.459351 1.302846 1.167280 15 1 0 -1.123787 2.150266 -0.219646 16 1 0 -1.513390 0.006813 -1.381484 17 6 0 -2.737257 -0.020912 0.375613 18 1 0 -3.322325 0.861670 0.102217 19 1 0 -3.309418 -0.905914 0.083268 20 1 0 -2.640585 -0.031872 1.466015 21 1 0 -0.437780 -1.326063 1.138850 22 1 0 -1.093563 -2.155510 -0.262788 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3420309 1.5212592 1.2982322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2284093580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.13D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000038 0.000034 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1452 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1466 508. Error on total polarization charges = 0.01502 SCF Done: E(RB3LYP) = -350.525494557 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065991 -0.000072065 -0.000009506 2 6 -0.000031396 0.000015733 0.000024678 3 6 -0.000000944 -0.000054182 0.000085208 4 6 0.000031842 0.000053528 0.000075896 5 6 0.000494834 -0.000502280 -0.000241972 6 6 -0.000152545 0.000146486 -0.000099926 7 1 -0.000008167 -0.000016635 0.000051913 8 1 0.000056693 -0.000070517 -0.000004083 9 8 -0.000300940 0.000526598 0.000268926 10 1 -0.000004991 -0.000055022 -0.000120091 11 1 -0.000068095 0.000008385 0.000039612 12 1 0.000019007 -0.000036993 -0.000026318 13 1 -0.000057730 -0.000009346 0.000006671 14 1 -0.000010558 0.000047239 0.000008201 15 1 0.000010762 0.000000796 -0.000068449 16 1 0.000023208 -0.000039351 -0.000006317 17 6 -0.000020179 -0.000019667 0.000010210 18 1 0.000008667 -0.000003282 -0.000047366 19 1 0.000054408 -0.000001549 0.000014125 20 1 -0.000017337 0.000035127 0.000014685 21 1 -0.000018363 0.000046328 0.000008405 22 1 0.000057818 0.000000671 0.000015497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526598 RMS 0.000131795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572594 RMS 0.000056728 Search for a local minimum. Step number 7 out of a maximum of 132 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= -1.94D-06 DEPred=-1.70D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 8.4853D-01 7.8377D-02 Trust test= 1.14D+00 RLast= 2.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00279 0.00460 0.00501 0.00581 Eigenvalues --- 0.01793 0.01993 0.03602 0.03689 0.03738 Eigenvalues --- 0.04475 0.04533 0.04742 0.04793 0.05101 Eigenvalues --- 0.05402 0.05431 0.05462 0.05735 0.06240 Eigenvalues --- 0.06395 0.07732 0.08198 0.08215 0.08359 Eigenvalues --- 0.08422 0.08492 0.09299 0.12329 0.13452 Eigenvalues --- 0.15382 0.15782 0.15953 0.16001 0.16069 Eigenvalues --- 0.16154 0.18092 0.20436 0.26267 0.27429 Eigenvalues --- 0.27650 0.28252 0.28780 0.28986 0.29551 Eigenvalues --- 0.31111 0.31799 0.31929 0.31936 0.31956 Eigenvalues --- 0.32005 0.32028 0.32058 0.32114 0.32132 Eigenvalues --- 0.32151 0.32212 0.33371 0.43189 0.60965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.72284099D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27482 -2.00000 0.39645 0.41877 -0.06952 RFO-DIIS coefs: -0.02052 Iteration 1 RMS(Cart)= 0.00089878 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90280 0.00001 0.00002 -0.00008 -0.00006 2.90274 R2 2.89640 0.00004 0.00025 0.00001 0.00026 2.89666 R3 2.07085 -0.00005 -0.00011 -0.00001 -0.00012 2.07073 R4 2.06857 -0.00006 -0.00015 0.00000 -0.00015 2.06842 R5 2.90304 0.00001 0.00003 -0.00009 -0.00006 2.90298 R6 2.07722 -0.00004 -0.00010 -0.00002 -0.00012 2.07710 R7 2.89069 -0.00003 -0.00005 -0.00001 -0.00006 2.89063 R8 2.89778 0.00002 0.00014 -0.00000 0.00014 2.89792 R9 2.07051 -0.00005 -0.00008 -0.00004 -0.00013 2.07038 R10 2.06875 -0.00007 -0.00023 0.00005 -0.00018 2.06857 R11 2.88466 0.00008 0.00017 0.00013 0.00030 2.88496 R12 2.06987 -0.00005 -0.00002 -0.00012 -0.00014 2.06973 R13 2.06679 -0.00005 -0.00020 0.00011 -0.00009 2.06670 R14 2.89357 0.00011 0.00038 0.00023 0.00060 2.89417 R15 2.73027 -0.00057 -0.00155 -0.00063 -0.00218 2.72809 R16 2.07215 -0.00003 -0.00010 0.00020 0.00010 2.07226 R17 2.07005 -0.00005 -0.00020 0.00011 -0.00009 2.06995 R18 2.07165 -0.00009 -0.00025 -0.00004 -0.00029 2.07136 R19 1.82287 0.00012 0.00015 -0.00001 0.00014 1.82301 R20 2.06664 -0.00005 -0.00011 0.00001 -0.00010 2.06654 R21 2.06669 -0.00005 -0.00012 0.00000 -0.00012 2.06657 R22 2.06875 -0.00004 -0.00009 -0.00003 -0.00012 2.06863 A1 1.95670 -0.00000 -0.00004 0.00001 -0.00004 1.95666 A2 1.90096 0.00001 0.00009 -0.00000 0.00009 1.90105 A3 1.91840 -0.00000 0.00015 -0.00005 0.00010 1.91850 A4 1.91236 -0.00001 -0.00002 0.00004 0.00002 1.91238 A5 1.91315 -0.00000 -0.00015 0.00001 -0.00014 1.91301 A6 1.85970 -0.00000 -0.00002 0.00000 -0.00002 1.85968 A7 1.92045 0.00002 0.00005 -0.00007 -0.00002 1.92043 A8 1.87797 -0.00001 0.00003 -0.00000 0.00003 1.87800 A9 1.94954 -0.00001 -0.00007 0.00008 0.00001 1.94955 A10 1.87837 -0.00001 -0.00007 0.00002 -0.00005 1.87833 A11 1.94977 -0.00000 0.00007 0.00002 0.00010 1.94987 A12 1.88452 0.00000 -0.00001 -0.00005 -0.00007 1.88445 A13 1.95828 -0.00000 -0.00007 0.00001 -0.00006 1.95822 A14 1.90122 0.00002 0.00011 -0.00001 0.00010 1.90132 A15 1.91740 -0.00000 0.00013 -0.00005 0.00008 1.91748 A16 1.91300 -0.00001 -0.00004 -0.00008 -0.00012 1.91288 A17 1.91129 0.00000 -0.00016 0.00010 -0.00006 1.91124 A18 1.86003 0.00000 0.00003 0.00003 0.00006 1.86009 A19 1.96868 0.00001 0.00019 0.00003 0.00022 1.96890 A20 1.91106 -0.00000 -0.00000 -0.00004 -0.00004 1.91102 A21 1.93209 -0.00001 -0.00021 -0.00001 -0.00022 1.93187 A22 1.88056 -0.00001 -0.00013 -0.00006 -0.00019 1.88037 A23 1.90420 0.00001 0.00018 0.00011 0.00029 1.90450 A24 1.86360 0.00000 -0.00005 -0.00003 -0.00008 1.86352 A25 1.94446 -0.00003 -0.00026 -0.00014 -0.00041 1.94405 A26 1.87182 0.00001 0.00049 -0.00002 0.00048 1.87230 A27 1.90340 0.00000 -0.00049 -0.00010 -0.00059 1.90281 A28 1.94759 0.00003 0.00037 0.00025 0.00063 1.94821 A29 1.90494 -0.00001 -0.00066 -0.00012 -0.00078 1.90416 A30 1.89034 0.00000 0.00058 0.00012 0.00070 1.89103 A31 1.96790 -0.00001 0.00009 -0.00002 0.00007 1.96797 A32 1.93087 -0.00000 -0.00012 -0.00001 -0.00013 1.93074 A33 1.91354 0.00001 0.00002 -0.00009 -0.00007 1.91347 A34 1.91076 0.00001 -0.00012 0.00012 0.00000 1.91076 A35 1.88177 -0.00001 -0.00009 0.00004 -0.00005 1.88172 A36 1.85495 0.00001 0.00023 -0.00003 0.00019 1.85514 A37 1.88717 0.00009 0.00059 0.00045 0.00104 1.88821 A38 1.94205 -0.00000 -0.00006 0.00007 0.00002 1.94206 A39 1.94214 -0.00001 -0.00004 0.00001 -0.00003 1.94212 A40 1.93474 0.00001 0.00015 -0.00007 0.00007 1.93482 A41 1.88216 0.00001 -0.00002 -0.00001 -0.00003 1.88212 A42 1.88003 -0.00000 -0.00002 -0.00000 -0.00002 1.88001 A43 1.88006 -0.00000 -0.00002 0.00001 -0.00002 1.88004 D1 -0.95706 0.00000 -0.00004 -0.00019 -0.00023 -0.95730 D2 1.08470 -0.00000 -0.00009 -0.00020 -0.00029 1.08441 D3 -3.13309 -0.00001 -0.00012 -0.00022 -0.00035 -3.13343 D4 1.16225 0.00000 -0.00003 -0.00014 -0.00017 1.16208 D5 -3.07918 -0.00000 -0.00008 -0.00015 -0.00023 -3.07940 D6 -1.01377 -0.00000 -0.00011 -0.00017 -0.00029 -1.01406 D7 -3.08953 0.00001 0.00007 -0.00017 -0.00010 -3.08963 D8 -1.04777 0.00000 0.00003 -0.00018 -0.00015 -1.04792 D9 1.01764 0.00000 -0.00001 -0.00020 -0.00021 1.01743 D10 0.94586 0.00000 0.00006 0.00015 0.00021 0.94607 D11 3.09217 0.00001 -0.00012 0.00028 0.00016 3.09233 D12 -1.15077 0.00002 0.00010 0.00017 0.00027 -1.15050 D13 -1.16689 -0.00001 -0.00001 0.00012 0.00011 -1.16678 D14 0.97942 -0.00000 -0.00019 0.00025 0.00006 0.97948 D15 3.01966 0.00001 0.00003 0.00014 0.00018 3.01983 D16 3.08131 0.00000 0.00012 0.00009 0.00021 3.08152 D17 -1.05556 0.00000 -0.00006 0.00022 0.00016 -1.05540 D18 0.98468 0.00001 0.00016 0.00011 0.00027 0.98495 D19 0.95580 -0.00000 0.00002 0.00015 0.00017 0.95597 D20 -1.16553 -0.00000 0.00004 0.00026 0.00030 -1.16524 D21 3.08626 -0.00001 -0.00014 0.00026 0.00012 3.08638 D22 -1.08571 -0.00001 0.00000 0.00018 0.00018 -1.08553 D23 3.07614 -0.00000 0.00002 0.00028 0.00030 3.07645 D24 1.04475 -0.00001 -0.00016 0.00028 0.00013 1.04488 D25 3.13168 -0.00000 0.00002 0.00022 0.00023 3.13192 D26 1.01035 0.00000 0.00003 0.00032 0.00036 1.01071 D27 -1.02104 -0.00001 -0.00014 0.00032 0.00018 -1.02086 D28 -3.11140 0.00001 0.00024 -0.00020 0.00004 -3.11136 D29 -1.01192 0.00001 0.00015 -0.00016 -0.00001 -1.01193 D30 1.07999 0.00001 0.00020 -0.00020 0.00000 1.07999 D31 1.01222 -0.00001 0.00017 -0.00018 -0.00001 1.01221 D32 3.11170 -0.00001 0.00009 -0.00014 -0.00006 3.11164 D33 -1.07958 -0.00001 0.00013 -0.00018 -0.00004 -1.07963 D34 -1.04990 0.00000 0.00022 -0.00019 0.00003 -1.04987 D35 1.04958 0.00000 0.00014 -0.00015 -0.00001 1.04956 D36 3.14148 0.00000 0.00018 -0.00019 -0.00000 3.14148 D37 -0.94403 -0.00001 -0.00009 -0.00011 -0.00021 -0.94424 D38 1.14988 -0.00001 -0.00013 -0.00020 -0.00033 1.14954 D39 -3.08327 -0.00002 -0.00032 -0.00027 -0.00059 -3.08385 D40 1.17054 0.00000 -0.00003 -0.00018 -0.00020 1.17033 D41 -3.01874 -0.00000 -0.00006 -0.00027 -0.00033 -3.01907 D42 -0.96870 -0.00001 -0.00025 -0.00033 -0.00058 -0.96928 D43 -3.07797 -0.00000 -0.00011 -0.00013 -0.00023 -3.07820 D44 -0.98406 -0.00001 -0.00015 -0.00021 -0.00036 -0.98442 D45 1.06598 -0.00001 -0.00033 -0.00028 -0.00061 1.06537 D46 0.89972 0.00001 -0.00001 -0.00004 -0.00005 0.89967 D47 -1.23623 -0.00001 -0.00063 -0.00025 -0.00088 -1.23711 D48 3.00353 -0.00003 -0.00133 -0.00033 -0.00166 3.00186 D49 -1.21166 0.00001 -0.00004 0.00004 -0.00000 -1.21166 D50 2.93558 -0.00001 -0.00066 -0.00017 -0.00084 2.93474 D51 0.89215 -0.00002 -0.00136 -0.00026 -0.00162 0.89053 D52 3.05449 0.00001 -0.00000 0.00005 0.00004 3.05453 D53 0.91855 -0.00001 -0.00063 -0.00017 -0.00080 0.91775 D54 -1.12488 -0.00003 -0.00133 -0.00025 -0.00157 -1.12646 D55 -0.90145 -0.00001 0.00006 0.00003 0.00008 -0.90137 D56 -3.05894 -0.00000 0.00024 -0.00003 0.00020 -3.05873 D57 1.21336 -0.00001 0.00008 -0.00008 0.00000 1.21337 D58 1.19023 0.00001 0.00075 0.00008 0.00084 1.19107 D59 -0.96726 0.00001 0.00093 0.00002 0.00096 -0.96630 D60 -2.97814 0.00000 0.00078 -0.00002 0.00076 -2.97739 D61 -3.00435 0.00002 0.00127 0.00031 0.00159 -3.00277 D62 1.12135 0.00002 0.00145 0.00025 0.00171 1.12305 D63 -0.88954 0.00002 0.00130 0.00021 0.00151 -0.88804 D64 3.12765 -0.00003 -0.00218 -0.00516 -0.00734 3.12030 D65 0.99365 -0.00002 -0.00241 -0.00513 -0.00754 0.98611 D66 -1.10355 -0.00002 -0.00219 -0.00522 -0.00741 -1.11096 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006850 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-6.614951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006825 0.006486 0.005923 2 6 0 -0.005964 -0.014086 1.541848 3 6 0 1.437376 0.003109 2.067540 4 6 0 2.242328 1.184188 1.511873 5 6 0 2.221866 1.249037 -0.013265 6 6 0 0.790862 1.188839 -0.555645 7 1 0 0.816314 1.152027 -1.650103 8 1 0 0.292172 2.128409 -0.291098 9 8 0 3.021891 0.150264 -0.499842 10 1 0 3.002147 0.167339 -1.464184 11 1 0 2.689340 2.186520 -0.337465 12 1 0 1.823846 2.122495 1.891390 13 1 0 3.279932 1.139941 1.854642 14 1 0 1.927257 -0.937430 1.792323 15 1 0 1.434345 0.045221 3.161367 16 1 0 -0.496724 0.906923 1.886871 17 6 0 -0.794654 -1.203678 2.092011 18 1 0 -0.815217 -1.194554 3.185345 19 1 0 -1.829083 -1.192095 1.737400 20 1 0 -0.344438 -2.149845 1.775188 21 1 0 0.420855 -0.932802 -0.362268 22 1 0 -1.035458 0.047661 -0.365939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536064 0.000000 3 C 2.517140 1.536190 0.000000 4 C 2.951873 2.547857 1.533512 0.000000 5 C 2.551738 2.996178 2.549021 1.526653 0.000000 6 C 1.532847 2.545867 2.950430 2.526145 1.531527 7 H 2.175372 3.496357 3.940381 3.468810 2.159682 8 H 2.163372 2.835289 3.375140 2.818753 2.138740 9 O 3.074019 3.655601 3.020561 2.392429 1.443641 10 H 3.352760 4.256510 3.866336 3.235463 1.970806 11 H 3.484218 3.954637 3.481199 2.150475 1.096591 12 H 3.373995 2.834671 2.161524 1.095254 2.132852 13 H 3.937672 3.496675 2.175483 1.093651 2.149531 14 H 2.796941 2.156999 1.095600 2.163142 2.850891 15 H 3.469193 2.168144 1.094641 2.161228 3.485347 16 H 2.142137 1.099155 2.142491 2.778472 3.334410 17 C 2.537112 1.529654 2.537498 3.906625 4.421244 18 H 3.493525 2.179329 2.785329 4.219893 5.042431 19 H 2.784822 2.179383 3.493889 4.719530 5.043228 20 H 2.809634 2.174966 2.809900 4.228056 4.619186 21 H 1.095781 2.156820 2.795211 3.363303 2.850590 22 H 1.094560 2.168715 3.469685 3.944839 3.489677 6 7 8 9 10 6 C 0.000000 7 H 1.095372 0.000000 8 H 1.096115 1.753551 0.000000 9 O 2.461553 2.681641 3.377573 0.000000 10 H 2.599747 2.404587 3.544840 0.964695 0.000000 11 H 2.155735 2.510263 2.398321 2.069612 2.333332 12 H 2.815449 3.807769 2.666330 3.323101 4.058437 13 H 3.465162 4.284016 3.808935 2.567030 3.469543 14 H 3.365319 4.177358 4.051360 2.763209 3.602880 15 H 3.941841 4.975663 4.190913 3.991965 4.885554 16 H 2.775471 3.780784 2.618766 4.318517 4.900883 17 C 3.904879 4.706165 4.238303 4.808002 5.379769 18 H 4.717526 5.616929 4.934982 5.487489 6.168074 19 H 4.217940 4.895734 4.431736 5.508097 5.953065 20 H 4.227115 4.897175 4.793565 4.668879 5.202163 21 H 2.162327 2.482221 3.064741 2.820877 3.014564 22 H 2.161878 2.509534 2.469356 4.060854 4.186014 11 12 13 14 15 11 H 0.000000 12 H 2.391856 0.000000 13 H 2.499892 1.756972 0.000000 14 H 3.856920 3.063274 2.479735 0.000000 15 H 4.289755 2.465688 2.512395 1.755803 0.000000 16 H 4.090971 2.619672 3.783975 3.047337 2.468988 17 C 5.434521 4.237950 4.706501 2.751273 2.769785 18 H 6.010305 4.431905 4.898049 3.086711 2.568686 19 H 6.011344 4.934989 5.617310 3.765363 3.769429 20 H 5.698348 4.792478 4.895412 2.575042 3.147042 21 H 3.857047 4.047492 4.169565 2.628979 3.794692 22 H 4.295306 4.192385 4.974601 3.795547 4.306022 16 17 18 19 20 16 H 0.000000 17 C 2.141374 0.000000 18 H 2.490718 1.093565 0.000000 19 H 2.490663 1.093584 1.767619 0.000000 20 H 3.062596 1.094670 1.767132 1.767168 0.000000 21 H 3.047156 2.752149 3.765892 3.088375 2.575963 22 H 2.470571 2.768638 3.768716 2.567269 3.144991 21 22 21 H 0.000000 22 H 1.755610 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547535 -1.260053 0.050664 2 6 0 -1.361597 -0.003522 -0.292734 3 6 0 -0.565524 1.256872 0.078147 4 6 0 0.821701 1.279066 -0.575132 5 6 0 1.634462 0.020596 -0.281288 6 6 0 0.837970 -1.246851 -0.604944 7 1 0 1.415402 -2.127822 -0.304442 8 1 0 0.730596 -1.306441 -1.694159 9 8 0 2.012956 0.070069 1.110974 10 1 0 2.511673 -0.729852 1.316023 11 1 0 2.547785 0.035173 -0.888034 12 1 0 0.712623 1.359634 -1.661958 13 1 0 1.388378 2.155750 -0.248981 14 1 0 -0.459460 1.302658 1.167639 15 1 0 -1.123833 2.150287 -0.219075 16 1 0 -1.513239 0.007057 -1.381327 17 6 0 -2.737558 -0.020962 0.375300 18 1 0 -3.322559 0.861583 0.101853 19 1 0 -3.309559 -0.905884 0.082631 20 1 0 -2.641310 -0.032088 1.465674 21 1 0 -0.438032 -1.326077 1.138959 22 1 0 -1.093633 -2.155408 -0.262670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3431264 1.5210042 1.2978604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2329880846 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.13D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000057 -0.000032 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1451 472. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1465 466. Error on total polarization charges = 0.01502 SCF Done: E(RB3LYP) = -350.525495976 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001325 0.000017246 -0.000022033 2 6 -0.000019554 -0.000009755 0.000016340 3 6 0.000017445 0.000009171 0.000003210 4 6 -0.000007151 -0.000002622 0.000059792 5 6 0.000106909 -0.000076853 -0.000087990 6 6 -0.000059080 -0.000007949 -0.000005935 7 1 -0.000001687 -0.000003415 0.000013500 8 1 0.000021905 -0.000000394 0.000003297 9 8 -0.000058059 0.000094556 0.000078466 10 1 -0.000005211 -0.000001552 -0.000043915 11 1 -0.000026614 -0.000001051 0.000011323 12 1 0.000003692 -0.000001462 -0.000004375 13 1 -0.000011498 -0.000007007 -0.000013889 14 1 -0.000000056 0.000001631 0.000000833 15 1 0.000007043 0.000001204 -0.000012218 16 1 0.000005624 -0.000005098 -0.000000176 17 6 -0.000009644 -0.000008401 0.000010096 18 1 0.000010703 -0.000001063 -0.000011894 19 1 0.000015926 -0.000001242 -0.000000205 20 1 0.000003001 0.000002180 0.000000682 21 1 -0.000000185 0.000004261 -0.000000952 22 1 0.000007815 -0.000002385 0.000006042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106909 RMS 0.000029584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111413 RMS 0.000012275 Search for a local minimum. Step number 8 out of a maximum of 132 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 8 DE= -1.42D-06 DEPred=-6.61D-07 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2184D-02 Trust test= 2.15D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00279 0.00464 0.00499 0.00599 Eigenvalues --- 0.01793 0.01934 0.03584 0.03681 0.03742 Eigenvalues --- 0.04318 0.04476 0.04743 0.04794 0.05011 Eigenvalues --- 0.05401 0.05425 0.05461 0.05736 0.06300 Eigenvalues --- 0.06363 0.07730 0.08212 0.08225 0.08362 Eigenvalues --- 0.08481 0.08648 0.09337 0.12336 0.13645 Eigenvalues --- 0.15174 0.15564 0.15931 0.16001 0.16028 Eigenvalues --- 0.16128 0.18076 0.20361 0.25261 0.27436 Eigenvalues --- 0.27676 0.28174 0.28778 0.29059 0.29573 Eigenvalues --- 0.30799 0.31710 0.31882 0.31929 0.31938 Eigenvalues --- 0.31981 0.32015 0.32036 0.32080 0.32120 Eigenvalues --- 0.32153 0.32198 0.32729 0.34406 0.59069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.20204492D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.25070 -0.28235 0.03165 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019101 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90274 0.00001 -0.00001 0.00003 0.00002 2.90276 R2 2.89666 -0.00002 0.00006 -0.00011 -0.00005 2.89661 R3 2.07073 -0.00000 -0.00003 0.00002 -0.00001 2.07071 R4 2.06842 -0.00001 -0.00004 0.00001 -0.00003 2.06839 R5 2.90298 0.00001 -0.00001 0.00004 0.00002 2.90300 R6 2.07710 -0.00001 -0.00003 0.00001 -0.00002 2.07708 R7 2.89063 -0.00001 -0.00002 -0.00001 -0.00003 2.89060 R8 2.89792 -0.00002 0.00003 -0.00007 -0.00004 2.89788 R9 2.07038 -0.00000 -0.00003 0.00001 -0.00002 2.07037 R10 2.06857 -0.00001 -0.00005 0.00001 -0.00004 2.06854 R11 2.88496 0.00004 0.00008 0.00008 0.00016 2.88512 R12 2.06973 -0.00000 -0.00003 0.00001 -0.00003 2.06970 R13 2.06670 -0.00001 -0.00003 -0.00001 -0.00004 2.06666 R14 2.89417 0.00002 0.00015 -0.00003 0.00013 2.89429 R15 2.72809 -0.00011 -0.00055 0.00005 -0.00050 2.72759 R16 2.07226 -0.00002 0.00002 -0.00003 -0.00001 2.07224 R17 2.06995 -0.00001 -0.00003 -0.00000 -0.00003 2.06992 R18 2.07136 -0.00001 -0.00007 0.00002 -0.00005 2.07130 R19 1.82301 0.00004 0.00004 0.00003 0.00007 1.82308 R20 2.06654 -0.00001 -0.00003 -0.00001 -0.00004 2.06650 R21 2.06657 -0.00001 -0.00003 -0.00001 -0.00004 2.06654 R22 2.06863 -0.00000 -0.00003 0.00001 -0.00002 2.06861 A1 1.95666 0.00000 -0.00000 0.00003 0.00003 1.95669 A2 1.90105 0.00000 0.00002 -0.00003 -0.00001 1.90104 A3 1.91850 -0.00000 0.00002 -0.00001 0.00001 1.91851 A4 1.91238 -0.00000 -0.00000 -0.00003 -0.00003 1.91235 A5 1.91301 0.00000 -0.00003 0.00004 0.00001 1.91301 A6 1.85968 0.00000 -0.00000 -0.00001 -0.00001 1.85966 A7 1.92043 0.00000 -0.00001 0.00001 -0.00000 1.92043 A8 1.87800 -0.00000 0.00001 -0.00002 -0.00001 1.87799 A9 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 A10 1.87833 -0.00000 -0.00001 0.00001 -0.00000 1.87832 A11 1.94987 -0.00000 0.00002 -0.00003 -0.00000 1.94987 A12 1.88445 0.00000 -0.00001 0.00004 0.00003 1.88448 A13 1.95822 0.00000 -0.00001 0.00006 0.00005 1.95827 A14 1.90132 -0.00000 0.00002 -0.00003 -0.00001 1.90131 A15 1.91748 0.00000 0.00002 -0.00000 0.00002 1.91750 A16 1.91288 0.00000 -0.00003 0.00003 -0.00000 1.91287 A17 1.91124 -0.00000 -0.00002 -0.00003 -0.00005 1.91118 A18 1.86009 -0.00000 0.00001 -0.00003 -0.00001 1.86008 A19 1.96890 -0.00000 0.00006 -0.00000 0.00005 1.96895 A20 1.91102 0.00000 -0.00001 0.00007 0.00006 1.91108 A21 1.93187 0.00000 -0.00006 -0.00001 -0.00007 1.93180 A22 1.88037 0.00000 -0.00005 0.00004 -0.00001 1.88036 A23 1.90450 -0.00000 0.00006 -0.00013 -0.00007 1.90442 A24 1.86352 0.00000 -0.00001 0.00005 0.00004 1.86356 A25 1.94405 -0.00001 -0.00011 0.00001 -0.00009 1.94396 A26 1.87230 -0.00000 0.00012 -0.00006 0.00005 1.87235 A27 1.90281 0.00000 -0.00014 0.00001 -0.00013 1.90269 A28 1.94821 0.00001 0.00015 0.00002 0.00017 1.94838 A29 1.90416 -0.00001 -0.00020 -0.00001 -0.00021 1.90395 A30 1.89103 0.00000 0.00019 0.00003 0.00021 1.89125 A31 1.96797 0.00000 0.00002 0.00003 0.00005 1.96802 A32 1.93074 -0.00000 -0.00004 -0.00000 -0.00004 1.93070 A33 1.91347 0.00001 -0.00000 0.00013 0.00013 1.91359 A34 1.91076 -0.00000 -0.00001 -0.00003 -0.00004 1.91073 A35 1.88172 -0.00002 -0.00003 -0.00013 -0.00016 1.88156 A36 1.85514 0.00000 0.00006 -0.00000 0.00005 1.85519 A37 1.88821 0.00001 0.00025 -0.00008 0.00017 1.88838 A38 1.94206 -0.00001 0.00000 -0.00003 -0.00003 1.94203 A39 1.94212 -0.00001 -0.00001 -0.00002 -0.00003 1.94209 A40 1.93482 -0.00000 0.00002 -0.00002 -0.00001 1.93481 A41 1.88212 0.00001 -0.00000 0.00006 0.00006 1.88218 A42 1.88001 0.00000 -0.00000 0.00001 0.00000 1.88001 A43 1.88004 0.00000 -0.00000 0.00001 0.00001 1.88005 D1 -0.95730 0.00000 -0.00005 0.00010 0.00005 -0.95724 D2 1.08441 0.00000 -0.00006 0.00010 0.00004 1.08445 D3 -3.13343 0.00000 -0.00007 0.00014 0.00006 -3.13337 D4 1.16208 0.00000 -0.00004 0.00007 0.00003 1.16211 D5 -3.07940 -0.00000 -0.00005 0.00007 0.00002 -3.07938 D6 -1.01406 0.00000 -0.00006 0.00011 0.00004 -1.01402 D7 -3.08963 0.00000 -0.00002 0.00004 0.00002 -3.08961 D8 -1.04792 -0.00000 -0.00004 0.00004 0.00000 -1.04792 D9 1.01743 0.00000 -0.00005 0.00007 0.00003 1.01745 D10 0.94607 -0.00000 0.00005 -0.00003 0.00003 0.94609 D11 3.09233 -0.00000 0.00003 -0.00004 -0.00002 3.09232 D12 -1.15050 0.00001 0.00008 0.00003 0.00010 -1.15040 D13 -1.16678 -0.00000 0.00003 0.00000 0.00003 -1.16675 D14 0.97948 -0.00000 0.00001 -0.00001 -0.00001 0.97947 D15 3.01983 0.00001 0.00005 0.00006 0.00011 3.01994 D16 3.08152 -0.00000 0.00006 0.00001 0.00006 3.08159 D17 -1.05540 -0.00000 0.00003 -0.00001 0.00002 -1.05538 D18 0.98495 0.00001 0.00008 0.00006 0.00014 0.98510 D19 0.95597 -0.00000 0.00003 -0.00011 -0.00009 0.95588 D20 -1.16524 -0.00000 0.00005 -0.00016 -0.00011 -1.16535 D21 3.08638 -0.00000 0.00001 -0.00011 -0.00010 3.08628 D22 -1.08553 0.00000 0.00003 -0.00010 -0.00007 -1.08560 D23 3.07645 -0.00000 0.00005 -0.00015 -0.00010 3.07635 D24 1.04488 -0.00000 0.00001 -0.00010 -0.00009 1.04479 D25 3.13192 -0.00000 0.00004 -0.00014 -0.00010 3.13182 D26 1.01071 -0.00000 0.00007 -0.00019 -0.00013 1.01058 D27 -1.02086 -0.00000 0.00002 -0.00014 -0.00012 -1.02098 D28 -3.11136 0.00000 0.00002 0.00008 0.00010 -3.11126 D29 -1.01193 0.00000 0.00002 0.00012 0.00013 -1.01179 D30 1.07999 0.00000 0.00002 0.00010 0.00012 1.08011 D31 1.01221 -0.00000 0.00001 0.00010 0.00011 1.01232 D32 3.11164 -0.00000 0.00001 0.00014 0.00014 3.11179 D33 -1.07963 -0.00000 0.00001 0.00012 0.00013 -1.07950 D34 -1.04987 -0.00000 0.00002 0.00007 0.00010 -1.04977 D35 1.04956 0.00000 0.00002 0.00011 0.00013 1.04970 D36 3.14148 0.00000 0.00002 0.00010 0.00012 -3.14159 D37 -0.94424 -0.00000 -0.00004 0.00010 0.00005 -0.94419 D38 1.14954 -0.00000 -0.00007 0.00019 0.00012 1.14966 D39 -3.08385 0.00000 -0.00013 0.00029 0.00016 -3.08369 D40 1.17033 -0.00000 -0.00004 0.00012 0.00008 1.17041 D41 -3.01907 -0.00000 -0.00007 0.00021 0.00014 -3.01893 D42 -0.96928 0.00000 -0.00012 0.00031 0.00018 -0.96910 D43 -3.07820 -0.00000 -0.00005 0.00008 0.00003 -3.07817 D44 -0.98442 -0.00000 -0.00008 0.00017 0.00010 -0.98432 D45 1.06537 0.00000 -0.00013 0.00027 0.00014 1.06551 D46 0.89967 0.00000 -0.00001 -0.00007 -0.00008 0.89959 D47 -1.23711 -0.00000 -0.00021 -0.00006 -0.00026 -1.23737 D48 3.00186 -0.00001 -0.00042 -0.00006 -0.00048 3.00139 D49 -1.21166 0.00000 -0.00000 -0.00018 -0.00018 -1.21184 D50 2.93474 -0.00000 -0.00020 -0.00017 -0.00037 2.93437 D51 0.89053 -0.00001 -0.00041 -0.00017 -0.00058 0.88995 D52 3.05453 0.00000 0.00000 -0.00018 -0.00018 3.05435 D53 0.91775 -0.00000 -0.00020 -0.00017 -0.00037 0.91738 D54 -1.12646 -0.00001 -0.00041 -0.00018 -0.00058 -1.12704 D55 -0.90137 -0.00000 0.00002 0.00002 0.00003 -0.90133 D56 -3.05873 0.00000 0.00006 0.00002 0.00008 -3.05865 D57 1.21337 0.00001 0.00001 0.00011 0.00012 1.21348 D58 1.19107 -0.00001 0.00019 -0.00004 0.00015 1.19122 D59 -0.96630 -0.00000 0.00024 -0.00004 0.00020 -0.96610 D60 -2.97739 0.00000 0.00018 0.00005 0.00024 -2.97715 D61 -3.00277 0.00000 0.00039 -0.00000 0.00039 -3.00238 D62 1.12305 0.00001 0.00043 0.00000 0.00043 1.12348 D63 -0.88804 0.00001 0.00038 0.00009 0.00047 -0.88756 D64 3.12030 -0.00001 -0.00137 -0.00003 -0.00140 3.11891 D65 0.98611 -0.00000 -0.00141 -0.00001 -0.00142 0.98469 D66 -1.11096 -0.00000 -0.00138 -0.00003 -0.00141 -1.11238 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-6.002828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5328 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0992 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5297 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4436 -DE/DX = -0.0001 ! ! R16 R(5,11) 1.0966 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0954 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0961 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9647 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1085 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.9219 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.9218 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.5712 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.6072 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.5517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0324 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.6016 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7007 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.6202 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.7195 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.971 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1977 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.9376 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.8634 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.5998 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.5058 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.5755 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8096 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.4933 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.6881 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.7374 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.1196 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.772 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3858 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2749 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.0232 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.6243 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.1001 -DE/DX = 0.0 ! ! A30 A(9,5,11) 108.3483 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.7565 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.6232 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6335 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4788 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.8144 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2916 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.1865 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.2719 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.2751 -DE/DX = 0.0 ! ! A40 A(2,17,20) 110.8568 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8377 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.7165 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.7183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.849 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 62.1321 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -179.5323 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.5822 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) -176.4367 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -58.1012 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -177.0225 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -60.0413 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) 58.2942 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.2057 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.1775 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.9188 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.8518 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.1201 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.0238 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.5582 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.47 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.4337 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.7731 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -66.763 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.8367 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -62.1964 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 176.2674 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 59.8671 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 179.4457 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 57.9095 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -58.4908 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -178.2677 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) -57.9792 -DE/DX = 0.0 ! ! D30 D(1,2,17,20) 61.8788 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 57.9955 -DE/DX = 0.0 ! ! D32 D(3,2,17,19) 178.2839 -DE/DX = 0.0 ! ! D33 D(3,2,17,20) -61.8581 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -60.1529 -DE/DX = 0.0 ! ! D35 D(16,2,17,19) 60.1356 -DE/DX = 0.0 ! ! D36 D(16,2,17,20) -180.0064 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.1009 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 65.8639 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -176.6918 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 67.0552 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -172.98 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -55.5356 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -176.3679 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -56.4031 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 61.0413 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 51.5474 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.8812 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 171.9941 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -69.4229 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 168.1485 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) 51.0238 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 175.0119 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 52.5833 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -64.5414 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -51.6446 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -175.2525 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 69.5207 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 68.243 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.3649 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -170.5917 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -172.046 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 64.346 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) -50.8807 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 178.7803 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) 56.5 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) -63.6536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006825 0.006486 0.005923 2 6 0 -0.005964 -0.014086 1.541848 3 6 0 1.437376 0.003109 2.067540 4 6 0 2.242328 1.184188 1.511873 5 6 0 2.221866 1.249037 -0.013265 6 6 0 0.790862 1.188839 -0.555645 7 1 0 0.816314 1.152027 -1.650103 8 1 0 0.292172 2.128409 -0.291098 9 8 0 3.021891 0.150264 -0.499842 10 1 0 3.002147 0.167339 -1.464184 11 1 0 2.689340 2.186520 -0.337465 12 1 0 1.823846 2.122495 1.891390 13 1 0 3.279932 1.139941 1.854642 14 1 0 1.927257 -0.937430 1.792323 15 1 0 1.434345 0.045221 3.161367 16 1 0 -0.496724 0.906923 1.886871 17 6 0 -0.794654 -1.203678 2.092011 18 1 0 -0.815217 -1.194554 3.185345 19 1 0 -1.829083 -1.192095 1.737400 20 1 0 -0.344438 -2.149845 1.775188 21 1 0 0.420855 -0.932802 -0.362268 22 1 0 -1.035458 0.047661 -0.365939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536064 0.000000 3 C 2.517140 1.536190 0.000000 4 C 2.951873 2.547857 1.533512 0.000000 5 C 2.551738 2.996178 2.549021 1.526653 0.000000 6 C 1.532847 2.545867 2.950430 2.526145 1.531527 7 H 2.175372 3.496357 3.940381 3.468810 2.159682 8 H 2.163372 2.835289 3.375140 2.818753 2.138740 9 O 3.074019 3.655601 3.020561 2.392429 1.443641 10 H 3.352760 4.256510 3.866336 3.235463 1.970806 11 H 3.484218 3.954637 3.481199 2.150475 1.096591 12 H 3.373995 2.834671 2.161524 1.095254 2.132852 13 H 3.937672 3.496675 2.175483 1.093651 2.149531 14 H 2.796941 2.156999 1.095600 2.163142 2.850891 15 H 3.469193 2.168144 1.094641 2.161228 3.485347 16 H 2.142137 1.099155 2.142491 2.778472 3.334410 17 C 2.537112 1.529654 2.537498 3.906625 4.421244 18 H 3.493525 2.179329 2.785329 4.219893 5.042431 19 H 2.784822 2.179383 3.493889 4.719530 5.043228 20 H 2.809634 2.174966 2.809900 4.228056 4.619186 21 H 1.095781 2.156820 2.795211 3.363303 2.850590 22 H 1.094560 2.168715 3.469685 3.944839 3.489677 6 7 8 9 10 6 C 0.000000 7 H 1.095372 0.000000 8 H 1.096115 1.753551 0.000000 9 O 2.461553 2.681641 3.377573 0.000000 10 H 2.599747 2.404587 3.544840 0.964695 0.000000 11 H 2.155735 2.510263 2.398321 2.069612 2.333332 12 H 2.815449 3.807769 2.666330 3.323101 4.058437 13 H 3.465162 4.284016 3.808935 2.567030 3.469543 14 H 3.365319 4.177358 4.051360 2.763209 3.602880 15 H 3.941841 4.975663 4.190913 3.991965 4.885554 16 H 2.775471 3.780784 2.618766 4.318517 4.900883 17 C 3.904879 4.706165 4.238303 4.808002 5.379769 18 H 4.717526 5.616929 4.934982 5.487489 6.168074 19 H 4.217940 4.895734 4.431736 5.508097 5.953065 20 H 4.227115 4.897175 4.793565 4.668879 5.202163 21 H 2.162327 2.482221 3.064741 2.820877 3.014564 22 H 2.161878 2.509534 2.469356 4.060854 4.186014 11 12 13 14 15 11 H 0.000000 12 H 2.391856 0.000000 13 H 2.499892 1.756972 0.000000 14 H 3.856920 3.063274 2.479735 0.000000 15 H 4.289755 2.465688 2.512395 1.755803 0.000000 16 H 4.090971 2.619672 3.783975 3.047337 2.468988 17 C 5.434521 4.237950 4.706501 2.751273 2.769785 18 H 6.010305 4.431905 4.898049 3.086711 2.568686 19 H 6.011344 4.934989 5.617310 3.765363 3.769429 20 H 5.698348 4.792478 4.895412 2.575042 3.147042 21 H 3.857047 4.047492 4.169565 2.628979 3.794692 22 H 4.295306 4.192385 4.974601 3.795547 4.306022 16 17 18 19 20 16 H 0.000000 17 C 2.141374 0.000000 18 H 2.490718 1.093565 0.000000 19 H 2.490663 1.093584 1.767619 0.000000 20 H 3.062596 1.094670 1.767132 1.767168 0.000000 21 H 3.047156 2.752149 3.765892 3.088375 2.575963 22 H 2.470571 2.768638 3.768716 2.567269 3.144991 21 22 21 H 0.000000 22 H 1.755610 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547535 -1.260053 0.050664 2 6 0 -1.361597 -0.003522 -0.292734 3 6 0 -0.565524 1.256872 0.078147 4 6 0 0.821701 1.279066 -0.575132 5 6 0 1.634462 0.020596 -0.281288 6 6 0 0.837970 -1.246851 -0.604944 7 1 0 1.415402 -2.127822 -0.304442 8 1 0 0.730596 -1.306441 -1.694159 9 8 0 2.012956 0.070069 1.110974 10 1 0 2.511673 -0.729852 1.316023 11 1 0 2.547785 0.035173 -0.888034 12 1 0 0.712623 1.359634 -1.661958 13 1 0 1.388378 2.155750 -0.248981 14 1 0 -0.459460 1.302658 1.167639 15 1 0 -1.123833 2.150287 -0.219075 16 1 0 -1.513239 0.007057 -1.381327 17 6 0 -2.737558 -0.020962 0.375300 18 1 0 -3.322559 0.861583 0.101853 19 1 0 -3.309559 -0.905884 0.082631 20 1 0 -2.641310 -0.032088 1.465674 21 1 0 -0.438032 -1.326077 1.138959 22 1 0 -1.093633 -2.155408 -0.262670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3431264 1.5210042 1.2978604 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12382 -10.21710 -10.16640 -10.16234 -10.16136 Alpha occ. eigenvalues -- -10.15821 -10.15770 -10.15289 -1.02141 -0.82982 Alpha occ. eigenvalues -- -0.75868 -0.74296 -0.67338 -0.61599 -0.58623 Alpha occ. eigenvalues -- -0.55386 -0.49861 -0.48294 -0.44843 -0.44028 Alpha occ. eigenvalues -- -0.42635 -0.40497 -0.39284 -0.38143 -0.37286 Alpha occ. eigenvalues -- -0.35530 -0.35056 -0.33623 -0.31884 -0.31016 Alpha occ. eigenvalues -- -0.29717 -0.27529 Alpha virt. eigenvalues -- 0.00031 0.01606 0.02092 0.02575 0.03888 Alpha virt. eigenvalues -- 0.04410 0.04912 0.05776 0.05941 0.07080 Alpha virt. eigenvalues -- 0.07876 0.08401 0.08867 0.09629 0.10019 Alpha virt. eigenvalues -- 0.10342 0.11926 0.13061 0.13776 0.14104 Alpha virt. eigenvalues -- 0.14555 0.15369 0.15749 0.16844 0.17219 Alpha virt. eigenvalues -- 0.18130 0.18216 0.18797 0.19084 0.19618 Alpha virt. eigenvalues -- 0.20018 0.20535 0.21326 0.22085 0.22620 Alpha virt. eigenvalues -- 0.22818 0.23891 0.24024 0.25740 0.26114 Alpha virt. eigenvalues -- 0.26314 0.26892 0.27752 0.28797 0.29736 Alpha virt. eigenvalues -- 0.29997 0.30921 0.31253 0.32120 0.32998 Alpha virt. eigenvalues -- 0.33143 0.34943 0.35644 0.38973 0.40281 Alpha virt. eigenvalues -- 0.41789 0.43677 0.46042 0.46754 0.47089 Alpha virt. eigenvalues -- 0.48947 0.50078 0.51434 0.53248 0.54610 Alpha virt. eigenvalues -- 0.55641 0.55865 0.56467 0.57957 0.58215 Alpha virt. eigenvalues -- 0.59833 0.61350 0.62843 0.63194 0.63695 Alpha virt. eigenvalues -- 0.64943 0.65515 0.66827 0.66865 0.69663 Alpha virt. eigenvalues -- 0.69811 0.70470 0.71259 0.72566 0.73960 Alpha virt. eigenvalues -- 0.74144 0.75209 0.75759 0.75878 0.77311 Alpha virt. eigenvalues -- 0.81113 0.84977 0.85839 0.86032 0.88302 Alpha virt. eigenvalues -- 0.91770 0.92120 0.93360 0.96087 0.98192 Alpha virt. eigenvalues -- 0.98384 1.00871 1.02573 1.04559 1.07921 Alpha virt. eigenvalues -- 1.10416 1.12253 1.13618 1.14815 1.16034 Alpha virt. eigenvalues -- 1.17028 1.19511 1.23739 1.25418 1.26262 Alpha virt. eigenvalues -- 1.27482 1.27935 1.29145 1.32015 1.32443 Alpha virt. eigenvalues -- 1.33118 1.35552 1.37014 1.37671 1.38067 Alpha virt. eigenvalues -- 1.38925 1.40619 1.41961 1.42984 1.43986 Alpha virt. eigenvalues -- 1.45374 1.47774 1.50572 1.52533 1.56276 Alpha virt. eigenvalues -- 1.59814 1.61684 1.70791 1.73999 1.76215 Alpha virt. eigenvalues -- 1.77512 1.79261 1.80126 1.82990 1.85511 Alpha virt. eigenvalues -- 1.87503 1.93067 1.94380 1.96289 1.98047 Alpha virt. eigenvalues -- 2.01960 2.03807 2.07740 2.10135 2.12383 Alpha virt. eigenvalues -- 2.13981 2.16062 2.20302 2.22320 2.23036 Alpha virt. eigenvalues -- 2.24546 2.25315 2.27421 2.28296 2.29467 Alpha virt. eigenvalues -- 2.34813 2.35160 2.35809 2.37452 2.38463 Alpha virt. eigenvalues -- 2.39270 2.41994 2.43556 2.46829 2.47441 Alpha virt. eigenvalues -- 2.49680 2.53621 2.56784 2.58137 2.62364 Alpha virt. eigenvalues -- 2.65123 2.68335 2.68978 2.70080 2.74424 Alpha virt. eigenvalues -- 2.78285 2.79331 2.81237 2.85173 2.85495 Alpha virt. eigenvalues -- 2.88138 2.88403 2.89626 2.90906 2.94652 Alpha virt. eigenvalues -- 2.99108 3.00748 3.04871 3.06199 3.14415 Alpha virt. eigenvalues -- 3.25195 3.28838 3.29469 3.30147 3.34898 Alpha virt. eigenvalues -- 3.35064 3.37315 3.37423 3.40042 3.44070 Alpha virt. eigenvalues -- 3.46684 3.48833 3.49980 3.50606 3.54480 Alpha virt. eigenvalues -- 3.55032 3.56601 3.59344 3.60078 3.60400 Alpha virt. eigenvalues -- 3.61896 3.65328 3.66866 3.67159 3.69742 Alpha virt. eigenvalues -- 3.72038 3.72542 3.74279 3.76273 3.78741 Alpha virt. eigenvalues -- 3.80238 3.83081 3.85915 3.88487 3.94717 Alpha virt. eigenvalues -- 3.99099 4.02460 4.08338 4.15833 4.24353 Alpha virt. eigenvalues -- 4.25599 4.26640 4.28180 4.28833 4.29792 Alpha virt. eigenvalues -- 4.38200 4.40646 4.43441 4.51697 4.54517 Alpha virt. eigenvalues -- 4.58408 4.59598 5.12264 5.43075 5.80121 Alpha virt. eigenvalues -- 6.90710 7.02561 7.07252 7.19513 7.36155 Alpha virt. eigenvalues -- 23.84601 23.94213 23.96321 24.00508 24.02131 Alpha virt. eigenvalues -- 24.02877 24.14172 50.00808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.744594 -0.096736 -0.101490 -0.005375 0.036481 -0.112902 2 C -0.096736 5.408580 0.084855 0.138692 -0.031160 -0.075862 3 C -0.101490 0.084855 5.446426 -0.044868 -0.040640 0.178591 4 C -0.005375 0.138692 -0.044868 5.715436 0.212821 -0.137002 5 C 0.036481 -0.031160 -0.040640 0.212821 4.761303 0.202429 6 C -0.112902 -0.075862 0.178591 -0.137002 0.202429 5.778205 7 H -0.021787 0.009404 -0.014847 0.020622 -0.028250 0.388813 8 H -0.105243 -0.001224 0.020580 -0.005720 -0.046809 0.476389 9 O 0.070390 -0.089773 0.006714 -0.076434 0.207927 -0.019448 10 H -0.033291 0.003226 0.010071 -0.004359 0.021258 0.012019 11 H 0.020951 -0.018336 0.012596 -0.054677 0.412463 -0.009971 12 H 0.007281 -0.001416 -0.072956 0.448546 -0.037291 -0.009027 13 H -0.004931 0.002180 -0.031693 0.396957 -0.035489 0.022397 14 H -0.022626 -0.050095 0.472351 -0.081191 0.019759 0.004641 15 H 0.028750 -0.056202 0.397026 -0.007552 0.007271 -0.005743 16 H -0.045612 0.413434 -0.050243 -0.023985 0.023876 -0.014856 17 C 0.020131 0.123867 -0.046670 -0.086191 0.042246 -0.140416 18 H 0.023785 -0.037919 -0.019186 0.000387 0.000173 -0.000263 19 H -0.018357 -0.039735 0.024530 -0.000005 -0.000241 0.001027 20 H -0.015008 -0.042723 -0.017007 -0.005730 0.001871 -0.002542 21 H 0.463774 -0.048858 -0.019125 0.008659 0.006641 -0.066332 22 H 0.401096 -0.050681 0.022646 -0.006076 0.011023 -0.014575 7 8 9 10 11 12 1 C -0.021787 -0.105243 0.070390 -0.033291 0.020951 0.007281 2 C 0.009404 -0.001224 -0.089773 0.003226 -0.018336 -0.001416 3 C -0.014847 0.020580 0.006714 0.010071 0.012596 -0.072956 4 C 0.020622 -0.005720 -0.076434 -0.004359 -0.054677 0.448546 5 C -0.028250 -0.046809 0.207927 0.021258 0.412463 -0.037291 6 C 0.388813 0.476389 -0.019448 0.012019 -0.009971 -0.009027 7 H 0.592807 -0.035091 -0.011209 0.003354 -0.007758 -0.000037 8 H -0.035091 0.575905 0.006790 0.000088 -0.007014 -0.002172 9 O -0.011209 0.006790 8.191620 0.268433 -0.050834 0.006680 10 H 0.003354 0.000088 0.268433 0.440916 -0.006384 -0.000572 11 H -0.007758 -0.007014 -0.050834 -0.006384 0.637142 -0.007327 12 H -0.000037 -0.002172 0.006680 -0.000572 -0.007327 0.577938 13 H -0.000426 0.000015 -0.003278 0.000533 -0.005972 -0.035328 14 H -0.000005 -0.000372 -0.000937 -0.000262 -0.000410 0.007584 15 H 0.000128 -0.000062 -0.000448 0.000056 -0.000234 -0.008168 16 H -0.000044 0.001390 -0.000525 0.000057 -0.000273 0.001319 17 C -0.002148 -0.000094 0.001941 -0.000879 -0.000584 0.002095 18 H 0.000018 -0.000004 0.000032 -0.000000 -0.000003 0.000019 19 H -0.000023 0.000028 0.000044 -0.000002 -0.000003 -0.000007 20 H 0.000018 0.000011 0.000009 0.000021 -0.000003 0.000012 21 H -0.006265 0.007656 -0.001508 0.001058 -0.000402 -0.000337 22 H -0.005269 -0.007767 -0.000967 -0.000143 -0.000333 -0.000025 13 14 15 16 17 18 1 C -0.004931 -0.022626 0.028750 -0.045612 0.020131 0.023785 2 C 0.002180 -0.050095 -0.056202 0.413434 0.123867 -0.037919 3 C -0.031693 0.472351 0.397026 -0.050243 -0.046670 -0.019186 4 C 0.396957 -0.081191 -0.007552 -0.023985 -0.086191 0.000387 5 C -0.035489 0.019759 0.007271 0.023876 0.042246 0.000173 6 C 0.022397 0.004641 -0.005743 -0.014856 -0.140416 -0.000263 7 H -0.000426 -0.000005 0.000128 -0.000044 -0.002148 0.000018 8 H 0.000015 -0.000372 -0.000062 0.001390 -0.000094 -0.000004 9 O -0.003278 -0.000937 -0.000448 -0.000525 0.001941 0.000032 10 H 0.000533 -0.000262 0.000056 0.000057 -0.000879 -0.000000 11 H -0.005972 -0.000410 -0.000234 -0.000273 -0.000584 -0.000003 12 H -0.035328 0.007584 -0.008168 0.001319 0.002095 0.000019 13 H 0.592594 -0.006219 -0.004683 0.000019 -0.002467 -0.000018 14 H -0.006219 0.582329 -0.041771 0.008409 -0.002186 -0.000336 15 H -0.004683 -0.041771 0.607939 -0.008072 -0.012674 0.004518 16 H 0.000019 0.008409 -0.008072 0.645757 -0.010777 -0.007318 17 C -0.002467 -0.002186 -0.012674 -0.010777 5.459652 0.407032 18 H -0.000018 -0.000336 0.004518 -0.007318 0.407032 0.570033 19 H 0.000019 -0.000312 -0.000153 -0.007273 0.406482 -0.027282 20 H 0.000028 0.004314 -0.000146 0.008575 0.446768 -0.033054 21 H -0.000021 0.001330 -0.000173 0.008558 -0.006261 -0.000318 22 H 0.000130 -0.000110 -0.000379 -0.008358 -0.010928 -0.000162 19 20 21 22 1 C -0.018357 -0.015008 0.463774 0.401096 2 C -0.039735 -0.042723 -0.048858 -0.050681 3 C 0.024530 -0.017007 -0.019125 0.022646 4 C -0.000005 -0.005730 0.008659 -0.006076 5 C -0.000241 0.001871 0.006641 0.011023 6 C 0.001027 -0.002542 -0.066332 -0.014575 7 H -0.000023 0.000018 -0.006265 -0.005269 8 H 0.000028 0.000011 0.007656 -0.007767 9 O 0.000044 0.000009 -0.001508 -0.000967 10 H -0.000002 0.000021 0.001058 -0.000143 11 H -0.000003 -0.000003 -0.000402 -0.000333 12 H -0.000007 0.000012 -0.000337 -0.000025 13 H 0.000019 0.000028 -0.000021 0.000130 14 H -0.000312 0.004314 0.001330 -0.000110 15 H -0.000153 -0.000146 -0.000173 -0.000379 16 H -0.007273 0.008575 0.008558 -0.008358 17 C 0.406482 0.446768 -0.006261 -0.010928 18 H -0.027282 -0.033054 -0.000318 -0.000162 19 H 0.570273 -0.032979 -0.000323 0.004529 20 H -0.032979 0.560465 0.004460 -0.000241 21 H -0.000323 0.004460 0.584101 -0.041897 22 H 0.004529 -0.000241 -0.041897 0.606731 Mulliken charges: 1 1 C -0.233874 2 C 0.456481 3 C -0.217662 4 C -0.402955 5 C 0.252338 6 C -0.455570 7 H 0.117994 8 H 0.122722 9 O -0.505219 10 H 0.284803 11 H 0.087366 12 H 0.123187 13 H 0.115654 14 H 0.106112 15 H 0.100769 16 H 0.065943 17 C -0.587938 18 H 0.119865 19 H 0.119763 20 H 0.122881 21 H 0.105584 22 H 0.101757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026534 2 C 0.522425 3 C -0.010781 4 C -0.164113 5 C 0.339704 6 C -0.214854 9 O -0.220416 17 C -0.225430 Electronic spatial extent (au): = 1063.0723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2502 Y= -1.5197 Z= -1.5818 Tot= 2.2078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4844 YY= -51.1245 ZZ= -53.1884 XY= -4.1380 XZ= -0.9359 YZ= -2.2770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4480 YY= 0.8080 ZZ= -1.2560 XY= -4.1380 XZ= -0.9359 YZ= -2.2770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2830 YYY= -1.4332 ZZZ= 1.0596 XYY= 5.3883 XXY= -11.0706 XXZ= -0.8979 XZZ= 2.6103 YZZ= -3.3722 YYZ= 1.4490 XYZ= -5.9429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -864.8213 YYYY= -382.7326 ZZZZ= -198.3244 XXXY= -30.7253 XXXZ= 20.6359 YYYX= -4.3191 YYYZ= -2.2101 ZZZX= 8.3244 ZZZY= -5.7510 XXYY= -199.1390 XXZZ= -178.9415 YYZZ= -98.3884 XXYZ= -15.6497 YYXZ= 9.9002 ZZXY= -8.7467 N-N= 4.132329880846D+02 E-N=-1.641874468437D+03 KE= 3.489067290389D+02 B after Tr= -0.013546 0.001946 0.003805 Rot= 0.999998 0.000032 -0.001540 0.001397 Ang= 0.24 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 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,5,B10,6,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,6,D13,0 C,2,B16,1,A15,6,D14,0 H,17,B17,2,A16,1,D15,0 H,17,B18,2,A17,1,D16,0 H,17,B19,2,A18,1,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53606372 B2=1.53618971 B3=1.53351203 B4=1.52665325 B5=1.5328474 B6=1.09537222 B7=1.09611548 B8=1.44364116 B9=0.9646953 B10=1.09659106 B11=1.09525361 B12=1.09365055 B13=1.09560032 B14=1.09464149 B15=1.0991555 B16=1.52965383 B17=1.09356522 B18=1.09358396 B19=1.09467028 B20=1.09578108 B21=1.09456016 A1=110.0323525 A2=112.19773147 A3=112.80959495 A4=112.10849975 A5=110.62318037 A6=109.63353933 A7=111.62426324 A8=108.18652023 A9=109.10011426 A10=109.49333168 A11=110.68814017 A12=108.93758481 A13=109.86341873 A14=107.60164194 A15=111.70073401 A16=111.27194465 A17=111.27511219 A18=110.85683126 A19=108.92186334 A20=109.92176498 D1=54.77313274 D2=-54.10093742 D3=-54.84901999 D4=177.17753273 D5=-65.91876893 D6=68.2430174 D7=56.50000552 D8=-172.04601784 D9=65.86391661 D10=-176.6917671 D11=-66.76304926 D12=176.8366948 D13=62.13213674 D14=-179.5323305 D15=-178.26768137 D16=-57.97923109 D17=61.87875872 D18=66.58215109 D19=-177.0224803 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C7H14O cis 4-methylcyclohexanol isomer 1\\0,1\C,-0.006 8251178,0.0064860726,0.0059227446\C,-0.005964108,-0.0140855855,1.54184 84615\C,1.4373763924,0.0031088846,2.0675397789\C,2.2423277361,1.184187 764,1.511873365\C,2.2218663797,1.249037372,-0.0132646673\C,0.790861633 5,1.1888389503,-0.5556452959\H,0.816314383,1.1520274001,-1.6501028616\ H,0.2921720402,2.1284094605,-0.2910983573\O,3.0218912466,0.1502641975, -0.4998420181\H,3.0021468866,0.1673392677,-1.4641840911\H,2.6893401356 ,2.1865203766,-0.3374650057\H,1.8238461234,2.122494965,1.8913904411\H, 3.2799323228,1.1399410216,1.8546421872\H,1.9272569733,-0.9374298202,1. 7923234649\H,1.4343454823,0.0452212618,3.1613667129\H,-0.4967242,0.906 9231132,1.8868706599\C,-0.7946542315,-1.2036778348,2.0920111665\H,-0.8 152168191,-1.1945535451,3.1853449786\H,-1.8290828425,-1.1920954302,1.7 373998809\H,-0.3444376733,-2.1498445112,1.7751883496\H,0.4208553778,-0 .9328016726,-0.3622675727\H,-1.0354577463,0.047660666,-0.365939488\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-350.525496\RMSD=6.505e-09\RMSF=2. 958e-05\Dipole=-0.4914227,0.5982134,-0.3938797\Quadrupole=-3.3991838,- 0.1642728,3.5634566,0.863493,-0.7056702,-0.3214044\PG=C01 [X(C7H14O1)] \\@ The archive entry for this job was punched. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 1 hours 32 minutes 44.1 seconds. Elapsed time: 0 days 1 hours 32 minutes 47.4 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 09:20:33 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-13362/562431/Gau-17774.chk" ---------------------------------------- C7H14O cis 4-methylcyclohexanol isomer 1 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0068251178,0.0064860726,0.0059227446 C,0,-0.005964108,-0.0140855855,1.5418484615 C,0,1.4373763924,0.0031088846,2.0675397789 C,0,2.2423277361,1.184187764,1.511873365 C,0,2.2218663797,1.249037372,-0.0132646673 C,0,0.7908616335,1.1888389503,-0.5556452959 H,0,0.816314383,1.1520274001,-1.6501028616 H,0,0.2921720402,2.1284094605,-0.2910983573 O,0,3.0218912466,0.1502641975,-0.4998420181 H,0,3.0021468866,0.1673392677,-1.4641840911 H,0,2.6893401356,2.1865203766,-0.3374650057 H,0,1.8238461234,2.122494965,1.8913904411 H,0,3.2799323228,1.1399410216,1.8546421872 H,0,1.9272569733,-0.9374298202,1.7923234649 H,0,1.4343454823,0.0452212618,3.1613667129 H,0,-0.4967242,0.9069231132,1.8868706599 C,0,-0.7946542315,-1.2036778348,2.0920111665 H,0,-0.8152168191,-1.1945535451,3.1853449786 H,0,-1.8290828425,-1.1920954302,1.7373998809 H,0,-0.3444376733,-2.1498445112,1.7751883496 H,0,0.4208553778,-0.9328016726,-0.3622675727 H,0,-1.0354577463,0.047660666,-0.365939488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5328 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5362 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0992 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5297 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5315 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4436 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0954 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0961 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9647 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1085 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.9219 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.9218 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.5712 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.6072 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.5517 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0324 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 107.6016 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 111.7007 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 107.6202 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 111.7195 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.971 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1977 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 108.9376 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.8634 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.5998 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.5058 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 106.5755 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.8096 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.4933 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.6881 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 107.7374 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 109.1196 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.772 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3858 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.2749 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 109.0232 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.6243 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.1001 calculate D2E/DX2 analytically ! ! A30 A(9,5,11) 108.3483 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.7565 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.6232 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.6335 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.4788 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 107.8144 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.2916 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 108.1865 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 111.2719 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 111.2751 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 110.8568 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 107.8377 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.7165 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 107.7183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.849 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 62.1321 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -179.5323 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 66.5822 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,16) -176.4367 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,17) -58.1012 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -177.0225 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,16) -60.0413 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,17) 58.2942 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.2057 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.1775 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.9188 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -66.8518 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 56.1201 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,8) 173.0238 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 176.5582 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -60.47 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,8) 56.4337 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.7731 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -66.763 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 176.8367 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -62.1964 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 176.2674 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 59.8671 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 179.4457 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) 57.9095 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) -58.4908 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,18) -178.2677 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,19) -57.9792 calculate D2E/DX2 analytically ! ! D30 D(1,2,17,20) 61.8788 calculate D2E/DX2 analytically ! ! D31 D(3,2,17,18) 57.9955 calculate D2E/DX2 analytically ! ! D32 D(3,2,17,19) 178.2839 calculate D2E/DX2 analytically ! ! D33 D(3,2,17,20) -61.8581 calculate D2E/DX2 analytically ! ! D34 D(16,2,17,18) -60.1529 calculate D2E/DX2 analytically ! ! D35 D(16,2,17,19) 60.1356 calculate D2E/DX2 analytically ! ! D36 D(16,2,17,20) 179.9936 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -54.1009 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,12) 65.8639 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,13) -176.6918 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 67.0552 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,12) -172.98 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,13) -55.5356 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,5) -176.3679 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,12) -56.4031 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,13) 61.0413 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 51.5474 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -70.8812 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,11) 171.9941 calculate D2E/DX2 analytically ! ! D49 D(12,4,5,6) -69.4229 calculate D2E/DX2 analytically ! ! D50 D(12,4,5,9) 168.1485 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,11) 51.0238 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,6) 175.0119 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,9) 52.5833 calculate D2E/DX2 analytically ! ! D54 D(13,4,5,11) -64.5414 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -51.6446 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -175.2525 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 69.5207 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,1) 68.243 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,7) -55.3649 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,8) -170.5917 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,1) -172.046 calculate D2E/DX2 analytically ! ! D62 D(11,5,6,7) 64.346 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,8) -50.8807 calculate D2E/DX2 analytically ! ! D64 D(4,5,9,10) 178.7803 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,10) 56.5 calculate D2E/DX2 analytically ! ! D66 D(11,5,9,10) -63.6536 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 -0.006825 0.006486 0.005923 2 6 0 -0.005964 -0.014086 1.541848 3 6 0 1.437376 0.003109 2.067540 4 6 0 2.242328 1.184188 1.511873 5 6 0 2.221866 1.249037 -0.013265 6 6 0 0.790862 1.188839 -0.555645 7 1 0 0.816314 1.152027 -1.650103 8 1 0 0.292172 2.128409 -0.291098 9 8 0 3.021891 0.150264 -0.499842 10 1 0 3.002147 0.167339 -1.464184 11 1 0 2.689340 2.186520 -0.337465 12 1 0 1.823846 2.122495 1.891390 13 1 0 3.279932 1.139941 1.854642 14 1 0 1.927257 -0.937430 1.792323 15 1 0 1.434345 0.045221 3.161367 16 1 0 -0.496724 0.906923 1.886871 17 6 0 -0.794654 -1.203678 2.092011 18 1 0 -0.815217 -1.194554 3.185345 19 1 0 -1.829083 -1.192095 1.737400 20 1 0 -0.344438 -2.149845 1.775188 21 1 0 0.420855 -0.932802 -0.362268 22 1 0 -1.035458 0.047661 -0.365939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536064 0.000000 3 C 2.517140 1.536190 0.000000 4 C 2.951873 2.547857 1.533512 0.000000 5 C 2.551738 2.996178 2.549021 1.526653 0.000000 6 C 1.532847 2.545867 2.950430 2.526145 1.531527 7 H 2.175372 3.496357 3.940381 3.468810 2.159682 8 H 2.163372 2.835289 3.375140 2.818753 2.138740 9 O 3.074019 3.655601 3.020561 2.392429 1.443641 10 H 3.352760 4.256510 3.866336 3.235463 1.970806 11 H 3.484218 3.954637 3.481199 2.150475 1.096591 12 H 3.373995 2.834671 2.161524 1.095254 2.132852 13 H 3.937672 3.496675 2.175483 1.093651 2.149531 14 H 2.796941 2.156999 1.095600 2.163142 2.850891 15 H 3.469193 2.168144 1.094641 2.161228 3.485347 16 H 2.142137 1.099155 2.142491 2.778472 3.334410 17 C 2.537112 1.529654 2.537498 3.906625 4.421244 18 H 3.493525 2.179329 2.785329 4.219893 5.042431 19 H 2.784822 2.179383 3.493889 4.719530 5.043228 20 H 2.809634 2.174966 2.809900 4.228056 4.619186 21 H 1.095781 2.156820 2.795211 3.363303 2.850590 22 H 1.094560 2.168715 3.469685 3.944839 3.489677 6 7 8 9 10 6 C 0.000000 7 H 1.095372 0.000000 8 H 1.096115 1.753551 0.000000 9 O 2.461553 2.681641 3.377573 0.000000 10 H 2.599747 2.404587 3.544840 0.964695 0.000000 11 H 2.155735 2.510263 2.398321 2.069612 2.333332 12 H 2.815449 3.807769 2.666330 3.323101 4.058437 13 H 3.465162 4.284016 3.808935 2.567030 3.469543 14 H 3.365319 4.177358 4.051360 2.763209 3.602880 15 H 3.941841 4.975663 4.190913 3.991965 4.885554 16 H 2.775471 3.780784 2.618766 4.318517 4.900883 17 C 3.904879 4.706165 4.238303 4.808002 5.379769 18 H 4.717526 5.616929 4.934982 5.487489 6.168074 19 H 4.217940 4.895734 4.431736 5.508097 5.953065 20 H 4.227115 4.897175 4.793565 4.668879 5.202163 21 H 2.162327 2.482221 3.064741 2.820877 3.014564 22 H 2.161878 2.509534 2.469356 4.060854 4.186014 11 12 13 14 15 11 H 0.000000 12 H 2.391856 0.000000 13 H 2.499892 1.756972 0.000000 14 H 3.856920 3.063274 2.479735 0.000000 15 H 4.289755 2.465688 2.512395 1.755803 0.000000 16 H 4.090971 2.619672 3.783975 3.047337 2.468988 17 C 5.434521 4.237950 4.706501 2.751273 2.769785 18 H 6.010305 4.431905 4.898049 3.086711 2.568686 19 H 6.011344 4.934989 5.617310 3.765363 3.769429 20 H 5.698348 4.792478 4.895412 2.575042 3.147042 21 H 3.857047 4.047492 4.169565 2.628979 3.794692 22 H 4.295306 4.192385 4.974601 3.795547 4.306022 16 17 18 19 20 16 H 0.000000 17 C 2.141374 0.000000 18 H 2.490718 1.093565 0.000000 19 H 2.490663 1.093584 1.767619 0.000000 20 H 3.062596 1.094670 1.767132 1.767168 0.000000 21 H 3.047156 2.752149 3.765892 3.088375 2.575963 22 H 2.470571 2.768638 3.768716 2.567269 3.144991 21 22 21 H 0.000000 22 H 1.755610 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547535 -1.260053 0.050664 2 6 0 -1.361597 -0.003522 -0.292734 3 6 0 -0.565524 1.256872 0.078147 4 6 0 0.821701 1.279066 -0.575132 5 6 0 1.634462 0.020596 -0.281288 6 6 0 0.837970 -1.246851 -0.604944 7 1 0 1.415402 -2.127822 -0.304442 8 1 0 0.730596 -1.306441 -1.694159 9 8 0 2.012956 0.070069 1.110974 10 1 0 2.511673 -0.729852 1.316023 11 1 0 2.547785 0.035173 -0.888034 12 1 0 0.712623 1.359634 -1.661958 13 1 0 1.388378 2.155750 -0.248981 14 1 0 -0.459460 1.302658 1.167639 15 1 0 -1.123833 2.150287 -0.219075 16 1 0 -1.513239 0.007057 -1.381327 17 6 0 -2.737558 -0.020962 0.375300 18 1 0 -3.322559 0.861583 0.101853 19 1 0 -3.309559 -0.905884 0.082631 20 1 0 -2.641310 -0.032088 1.465674 21 1 0 -0.438032 -1.326077 1.138959 22 1 0 -1.093633 -2.155408 -0.262670 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3431264 1.5210042 1.2978604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.2329880846 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. 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= 300 RedAO= T EigKep= 1.13D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/562431/Gau-17774.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1457 557. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1466 508. Error on total polarization charges = 0.01502 SCF Done: E(RB3LYP) = -350.525495976 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.76327974D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.24D-14 1.45D-09 XBig12= 5.61D+01 1.69D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.24D-14 1.45D-09 XBig12= 3.45D+00 1.82D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 5.71D-02 2.75D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.13D-04 1.60D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 1.62D-07 4.77D-05. 39 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 1.73D-10 1.40D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 1.49D-13 3.19D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 1.52D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 376 with 69 vectors. Isotropic polarizability for W= 0.000000 114.12 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12382 -10.21710 -10.16640 -10.16234 -10.16136 Alpha occ. eigenvalues -- -10.15821 -10.15770 -10.15289 -1.02141 -0.82982 Alpha occ. eigenvalues -- -0.75868 -0.74296 -0.67338 -0.61599 -0.58623 Alpha occ. eigenvalues -- -0.55386 -0.49861 -0.48294 -0.44843 -0.44028 Alpha occ. eigenvalues -- -0.42635 -0.40497 -0.39284 -0.38143 -0.37286 Alpha occ. eigenvalues -- -0.35530 -0.35056 -0.33623 -0.31884 -0.31016 Alpha occ. eigenvalues -- -0.29717 -0.27529 Alpha virt. eigenvalues -- 0.00031 0.01606 0.02092 0.02575 0.03888 Alpha virt. eigenvalues -- 0.04410 0.04912 0.05776 0.05941 0.07080 Alpha virt. eigenvalues -- 0.07876 0.08401 0.08867 0.09629 0.10019 Alpha virt. eigenvalues -- 0.10342 0.11926 0.13061 0.13776 0.14104 Alpha virt. eigenvalues -- 0.14555 0.15369 0.15749 0.16844 0.17219 Alpha virt. eigenvalues -- 0.18130 0.18216 0.18797 0.19084 0.19618 Alpha virt. eigenvalues -- 0.20018 0.20535 0.21326 0.22085 0.22620 Alpha virt. eigenvalues -- 0.22818 0.23891 0.24024 0.25740 0.26114 Alpha virt. eigenvalues -- 0.26314 0.26892 0.27752 0.28797 0.29736 Alpha virt. eigenvalues -- 0.29997 0.30921 0.31253 0.32120 0.32998 Alpha virt. eigenvalues -- 0.33143 0.34943 0.35644 0.38973 0.40281 Alpha virt. eigenvalues -- 0.41789 0.43677 0.46042 0.46754 0.47089 Alpha virt. eigenvalues -- 0.48947 0.50078 0.51434 0.53248 0.54610 Alpha virt. eigenvalues -- 0.55641 0.55865 0.56467 0.57957 0.58215 Alpha virt. eigenvalues -- 0.59833 0.61350 0.62843 0.63194 0.63695 Alpha virt. eigenvalues -- 0.64943 0.65515 0.66827 0.66865 0.69663 Alpha virt. eigenvalues -- 0.69811 0.70470 0.71259 0.72566 0.73960 Alpha virt. eigenvalues -- 0.74144 0.75209 0.75759 0.75878 0.77311 Alpha virt. eigenvalues -- 0.81113 0.84977 0.85839 0.86031 0.88302 Alpha virt. eigenvalues -- 0.91770 0.92120 0.93360 0.96087 0.98192 Alpha virt. eigenvalues -- 0.98384 1.00871 1.02573 1.04559 1.07921 Alpha virt. eigenvalues -- 1.10416 1.12253 1.13618 1.14815 1.16034 Alpha virt. eigenvalues -- 1.17028 1.19511 1.23739 1.25418 1.26262 Alpha virt. eigenvalues -- 1.27482 1.27935 1.29145 1.32015 1.32443 Alpha virt. eigenvalues -- 1.33118 1.35552 1.37014 1.37671 1.38067 Alpha virt. eigenvalues -- 1.38925 1.40619 1.41961 1.42984 1.43986 Alpha virt. eigenvalues -- 1.45374 1.47774 1.50572 1.52533 1.56276 Alpha virt. eigenvalues -- 1.59814 1.61684 1.70791 1.73999 1.76215 Alpha virt. eigenvalues -- 1.77512 1.79261 1.80126 1.82990 1.85511 Alpha virt. eigenvalues -- 1.87503 1.93067 1.94380 1.96289 1.98047 Alpha virt. eigenvalues -- 2.01960 2.03807 2.07740 2.10135 2.12383 Alpha virt. eigenvalues -- 2.13981 2.16062 2.20302 2.22320 2.23036 Alpha virt. eigenvalues -- 2.24546 2.25315 2.27421 2.28296 2.29467 Alpha virt. eigenvalues -- 2.34813 2.35160 2.35809 2.37452 2.38463 Alpha virt. eigenvalues -- 2.39270 2.41994 2.43556 2.46829 2.47441 Alpha virt. eigenvalues -- 2.49680 2.53621 2.56784 2.58137 2.62364 Alpha virt. eigenvalues -- 2.65123 2.68335 2.68978 2.70080 2.74424 Alpha virt. eigenvalues -- 2.78285 2.79331 2.81237 2.85173 2.85495 Alpha virt. eigenvalues -- 2.88138 2.88403 2.89626 2.90906 2.94652 Alpha virt. eigenvalues -- 2.99108 3.00748 3.04871 3.06199 3.14415 Alpha virt. eigenvalues -- 3.25195 3.28838 3.29469 3.30147 3.34898 Alpha virt. eigenvalues -- 3.35064 3.37315 3.37423 3.40042 3.44070 Alpha virt. eigenvalues -- 3.46684 3.48833 3.49980 3.50606 3.54480 Alpha virt. eigenvalues -- 3.55032 3.56601 3.59344 3.60078 3.60400 Alpha virt. eigenvalues -- 3.61896 3.65328 3.66866 3.67159 3.69742 Alpha virt. eigenvalues -- 3.72038 3.72542 3.74279 3.76273 3.78741 Alpha virt. eigenvalues -- 3.80238 3.83081 3.85915 3.88487 3.94717 Alpha virt. eigenvalues -- 3.99099 4.02460 4.08338 4.15833 4.24353 Alpha virt. eigenvalues -- 4.25599 4.26640 4.28180 4.28833 4.29792 Alpha virt. eigenvalues -- 4.38200 4.40646 4.43441 4.51697 4.54517 Alpha virt. eigenvalues -- 4.58408 4.59598 5.12264 5.43075 5.80121 Alpha virt. eigenvalues -- 6.90710 7.02561 7.07252 7.19513 7.36155 Alpha virt. eigenvalues -- 23.84601 23.94213 23.96321 24.00508 24.02131 Alpha virt. eigenvalues -- 24.02877 24.14172 50.00808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.744594 -0.096736 -0.101490 -0.005375 0.036481 -0.112902 2 C -0.096736 5.408581 0.084854 0.138692 -0.031160 -0.075862 3 C -0.101490 0.084854 5.446426 -0.044868 -0.040640 0.178591 4 C -0.005375 0.138692 -0.044868 5.715437 0.212821 -0.137002 5 C 0.036481 -0.031160 -0.040640 0.212821 4.761302 0.202429 6 C -0.112902 -0.075862 0.178591 -0.137002 0.202429 5.778205 7 H -0.021787 0.009404 -0.014847 0.020622 -0.028250 0.388813 8 H -0.105243 -0.001224 0.020580 -0.005720 -0.046809 0.476389 9 O 0.070390 -0.089773 0.006714 -0.076434 0.207927 -0.019448 10 H -0.033291 0.003226 0.010071 -0.004359 0.021258 0.012020 11 H 0.020951 -0.018336 0.012596 -0.054677 0.412463 -0.009971 12 H 0.007281 -0.001416 -0.072956 0.448546 -0.037291 -0.009027 13 H -0.004931 0.002180 -0.031693 0.396957 -0.035489 0.022397 14 H -0.022626 -0.050095 0.472351 -0.081191 0.019759 0.004641 15 H 0.028750 -0.056202 0.397026 -0.007552 0.007271 -0.005743 16 H -0.045612 0.413434 -0.050243 -0.023985 0.023876 -0.014856 17 C 0.020131 0.123867 -0.046670 -0.086191 0.042246 -0.140416 18 H 0.023785 -0.037919 -0.019186 0.000387 0.000173 -0.000263 19 H -0.018357 -0.039735 0.024530 -0.000005 -0.000241 0.001027 20 H -0.015008 -0.042723 -0.017007 -0.005730 0.001871 -0.002542 21 H 0.463774 -0.048857 -0.019125 0.008659 0.006641 -0.066332 22 H 0.401096 -0.050681 0.022646 -0.006076 0.011023 -0.014575 7 8 9 10 11 12 1 C -0.021787 -0.105243 0.070390 -0.033291 0.020951 0.007281 2 C 0.009404 -0.001224 -0.089773 0.003226 -0.018336 -0.001416 3 C -0.014847 0.020580 0.006714 0.010071 0.012596 -0.072956 4 C 0.020622 -0.005720 -0.076434 -0.004359 -0.054677 0.448546 5 C -0.028250 -0.046809 0.207927 0.021258 0.412463 -0.037291 6 C 0.388813 0.476389 -0.019448 0.012020 -0.009971 -0.009027 7 H 0.592807 -0.035091 -0.011209 0.003354 -0.007758 -0.000037 8 H -0.035091 0.575905 0.006790 0.000088 -0.007014 -0.002172 9 O -0.011209 0.006790 8.191620 0.268433 -0.050834 0.006680 10 H 0.003354 0.000088 0.268433 0.440916 -0.006384 -0.000572 11 H -0.007758 -0.007014 -0.050834 -0.006384 0.637142 -0.007327 12 H -0.000037 -0.002172 0.006680 -0.000572 -0.007327 0.577938 13 H -0.000426 0.000015 -0.003278 0.000533 -0.005972 -0.035328 14 H -0.000005 -0.000372 -0.000937 -0.000262 -0.000410 0.007584 15 H 0.000128 -0.000062 -0.000448 0.000056 -0.000234 -0.008168 16 H -0.000044 0.001390 -0.000525 0.000057 -0.000273 0.001319 17 C -0.002148 -0.000094 0.001941 -0.000879 -0.000584 0.002095 18 H 0.000018 -0.000004 0.000032 -0.000000 -0.000003 0.000019 19 H -0.000023 0.000028 0.000044 -0.000002 -0.000003 -0.000007 20 H 0.000018 0.000011 0.000009 0.000021 -0.000003 0.000012 21 H -0.006265 0.007656 -0.001508 0.001058 -0.000402 -0.000337 22 H -0.005269 -0.007767 -0.000967 -0.000143 -0.000333 -0.000025 13 14 15 16 17 18 1 C -0.004931 -0.022626 0.028750 -0.045612 0.020131 0.023785 2 C 0.002180 -0.050095 -0.056202 0.413434 0.123867 -0.037919 3 C -0.031693 0.472351 0.397026 -0.050243 -0.046670 -0.019186 4 C 0.396957 -0.081191 -0.007552 -0.023985 -0.086191 0.000387 5 C -0.035489 0.019759 0.007271 0.023876 0.042246 0.000173 6 C 0.022397 0.004641 -0.005743 -0.014856 -0.140416 -0.000263 7 H -0.000426 -0.000005 0.000128 -0.000044 -0.002148 0.000018 8 H 0.000015 -0.000372 -0.000062 0.001390 -0.000094 -0.000004 9 O -0.003278 -0.000937 -0.000448 -0.000525 0.001941 0.000032 10 H 0.000533 -0.000262 0.000056 0.000057 -0.000879 -0.000000 11 H -0.005972 -0.000410 -0.000234 -0.000273 -0.000584 -0.000003 12 H -0.035328 0.007584 -0.008168 0.001319 0.002095 0.000019 13 H 0.592594 -0.006219 -0.004683 0.000019 -0.002467 -0.000018 14 H -0.006219 0.582329 -0.041771 0.008409 -0.002186 -0.000336 15 H -0.004683 -0.041771 0.607939 -0.008072 -0.012674 0.004518 16 H 0.000019 0.008409 -0.008072 0.645756 -0.010777 -0.007318 17 C -0.002467 -0.002186 -0.012674 -0.010777 5.459651 0.407032 18 H -0.000018 -0.000336 0.004518 -0.007318 0.407032 0.570033 19 H 0.000019 -0.000312 -0.000153 -0.007273 0.406482 -0.027282 20 H 0.000028 0.004314 -0.000146 0.008575 0.446768 -0.033054 21 H -0.000021 0.001330 -0.000173 0.008558 -0.006261 -0.000318 22 H 0.000130 -0.000110 -0.000379 -0.008358 -0.010928 -0.000162 19 20 21 22 1 C -0.018357 -0.015008 0.463774 0.401096 2 C -0.039735 -0.042723 -0.048857 -0.050681 3 C 0.024530 -0.017007 -0.019125 0.022646 4 C -0.000005 -0.005730 0.008659 -0.006076 5 C -0.000241 0.001871 0.006641 0.011023 6 C 0.001027 -0.002542 -0.066332 -0.014575 7 H -0.000023 0.000018 -0.006265 -0.005269 8 H 0.000028 0.000011 0.007656 -0.007767 9 O 0.000044 0.000009 -0.001508 -0.000967 10 H -0.000002 0.000021 0.001058 -0.000143 11 H -0.000003 -0.000003 -0.000402 -0.000333 12 H -0.000007 0.000012 -0.000337 -0.000025 13 H 0.000019 0.000028 -0.000021 0.000130 14 H -0.000312 0.004314 0.001330 -0.000110 15 H -0.000153 -0.000146 -0.000173 -0.000379 16 H -0.007273 0.008575 0.008558 -0.008358 17 C 0.406482 0.446768 -0.006261 -0.010928 18 H -0.027282 -0.033054 -0.000318 -0.000162 19 H 0.570273 -0.032979 -0.000323 0.004529 20 H -0.032979 0.560465 0.004460 -0.000241 21 H -0.000323 0.004460 0.584100 -0.041897 22 H 0.004529 -0.000241 -0.041897 0.606731 Mulliken charges: 1 1 C -0.233874 2 C 0.456480 3 C -0.217662 4 C -0.402956 5 C 0.252338 6 C -0.455571 7 H 0.117994 8 H 0.122723 9 O -0.505219 10 H 0.284803 11 H 0.087366 12 H 0.123188 13 H 0.115655 14 H 0.106112 15 H 0.100769 16 H 0.065944 17 C -0.587937 18 H 0.119864 19 H 0.119763 20 H 0.122881 21 H 0.105584 22 H 0.101757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026533 2 C 0.522424 3 C -0.010781 4 C -0.164114 5 C 0.339704 6 C -0.214854 9 O -0.220416 17 C -0.225429 APT charges: 1 1 C 0.115521 2 C 0.150130 3 C 0.117666 4 C 0.100415 5 C 0.644883 6 C 0.071674 7 H -0.073267 8 H -0.048586 9 O -0.808438 10 H 0.300224 11 H -0.122725 12 H -0.041929 13 H -0.061297 14 H -0.047362 15 H -0.065802 16 H -0.092514 17 C 0.099801 18 H -0.045356 19 H -0.045356 20 H -0.035392 21 H -0.047238 22 H -0.065053 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003230 2 C 0.057616 3 C 0.004502 4 C -0.002811 5 C 0.522158 6 C -0.050179 9 O -0.508214 17 C -0.026303 Electronic spatial extent (au): = 1063.0723 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2502 Y= -1.5197 Z= -1.5818 Tot= 2.2078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4844 YY= -51.1245 ZZ= -53.1884 XY= -4.1380 XZ= -0.9359 YZ= -2.2770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4480 YY= 0.8080 ZZ= -1.2560 XY= -4.1380 XZ= -0.9359 YZ= -2.2770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2830 YYY= -1.4332 ZZZ= 1.0596 XYY= 5.3883 XXY= -11.0706 XXZ= -0.8979 XZZ= 2.6103 YZZ= -3.3722 YYZ= 1.4490 XYZ= -5.9429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -864.8212 YYYY= -382.7324 ZZZZ= -198.3243 XXXY= -30.7253 XXXZ= 20.6359 YYYX= -4.3191 YYYZ= -2.2101 ZZZX= 8.3244 ZZZY= -5.7510 XXYY= -199.1390 XXZZ= -178.9415 YYZZ= -98.3883 XXYZ= -15.6497 YYXZ= 9.9002 ZZXY= -8.7467 N-N= 4.132329880846D+02 E-N=-1.641874477520D+03 KE= 3.489067308165D+02 Exact polarizability: 119.473 -0.279 113.745 -1.698 -0.220 109.140 Approx polarizability: 117.914 -0.780 118.180 0.473 -0.273 120.624 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0005 0.0007 8.8252 11.6216 23.6238 Low frequencies --- 112.2537 194.5672 231.8403 Diagonal vibrational polarizability: 59.8004510 15.3678855 12.9752107 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 -- 112.2179 194.5669 231.8386 Red. masses -- 3.5432 1.8475 2.5389 Frc consts -- 0.0263 0.0412 0.0804 IR Inten -- 1.8352 1.5445 1.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.12 -0.06 -0.05 -0.11 -0.08 0.01 -0.11 2 6 -0.01 -0.00 0.01 0.00 0.03 0.00 -0.09 0.00 -0.10 3 6 -0.03 -0.02 0.12 0.07 -0.05 0.12 -0.09 0.02 -0.15 4 6 -0.04 0.01 0.09 -0.02 -0.05 -0.06 0.01 -0.00 0.07 5 6 -0.01 0.00 -0.04 -0.00 -0.01 -0.00 0.02 -0.00 0.07 6 6 -0.04 -0.02 0.09 0.02 -0.05 0.05 0.01 0.00 0.07 7 1 -0.03 0.01 0.13 -0.00 -0.02 0.19 -0.05 0.00 0.17 8 1 -0.09 -0.10 0.10 0.15 -0.14 0.05 0.14 -0.04 0.06 9 8 0.26 0.00 -0.12 -0.01 0.13 -0.00 0.19 -0.01 0.03 10 1 0.26 -0.02 -0.20 0.06 0.19 0.07 0.24 0.01 -0.05 11 1 -0.12 0.00 -0.21 0.00 -0.04 0.00 -0.03 -0.00 -0.01 12 1 -0.09 0.10 0.10 -0.16 -0.15 -0.05 0.17 0.05 0.05 13 1 -0.03 -0.01 0.14 0.00 -0.01 -0.20 -0.04 -0.01 0.18 14 1 -0.03 -0.11 0.12 0.21 -0.21 0.11 -0.25 0.13 -0.13 15 1 -0.03 0.00 0.19 0.06 0.01 0.31 -0.04 -0.01 -0.31 16 1 0.15 -0.00 -0.01 0.01 0.16 0.00 -0.21 -0.01 -0.08 17 6 -0.12 0.00 -0.22 -0.00 0.03 -0.00 -0.01 -0.02 0.10 18 1 -0.07 0.00 -0.33 0.12 0.19 0.24 0.04 0.11 0.42 19 1 -0.07 0.00 -0.33 -0.13 0.19 -0.25 -0.15 0.12 -0.02 20 1 -0.32 0.00 -0.21 -0.01 -0.29 -0.01 0.18 -0.30 0.08 21 1 -0.03 0.11 0.13 -0.19 -0.20 -0.10 -0.20 -0.04 -0.10 22 1 -0.03 -0.01 0.20 -0.06 0.01 -0.29 -0.03 0.01 -0.19 4 5 6 A A A Frequencies -- 233.8073 274.3995 305.5984 Red. masses -- 1.2066 1.0926 2.2553 Frc consts -- 0.0389 0.0485 0.1241 IR Inten -- 0.0663 189.3041 0.3085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.08 0.01 0.00 0.01 0.04 -0.13 0.02 2 6 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.15 -0.00 3 6 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.04 -0.13 -0.03 4 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.03 0.02 0.05 5 6 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.00 0.04 -0.00 6 6 0.01 -0.01 0.02 -0.00 -0.00 -0.02 0.03 0.02 -0.05 7 1 -0.01 -0.00 0.06 0.00 -0.01 -0.04 0.10 0.03 -0.17 8 1 0.08 -0.02 0.01 -0.02 0.02 -0.02 -0.04 0.12 -0.05 9 8 0.04 0.03 0.01 -0.05 -0.04 0.03 0.00 0.03 -0.00 10 1 0.09 0.06 -0.00 0.84 0.45 -0.25 -0.06 0.00 0.02 11 1 -0.01 -0.00 -0.00 0.01 0.02 0.04 -0.00 0.07 -0.00 12 1 -0.01 -0.01 0.01 -0.02 -0.04 -0.01 0.04 0.13 0.05 13 1 -0.02 -0.00 0.01 -0.00 -0.00 -0.03 -0.10 0.02 0.18 14 1 0.02 -0.10 0.02 -0.01 0.02 -0.00 -0.09 -0.13 -0.02 15 1 0.01 -0.00 0.09 -0.00 0.00 -0.01 -0.11 -0.17 -0.03 16 1 -0.05 0.04 -0.02 0.01 -0.00 0.00 0.00 -0.21 -0.00 17 6 -0.00 0.03 0.02 -0.00 0.02 -0.01 -0.00 0.21 0.00 18 1 -0.19 -0.21 -0.38 0.01 0.02 -0.01 0.31 0.41 -0.03 19 1 0.16 -0.22 0.47 -0.01 0.02 -0.01 -0.31 0.40 0.04 20 1 0.04 0.58 0.03 -0.01 0.02 -0.01 -0.00 0.24 0.00 21 1 -0.12 -0.13 -0.08 0.05 0.03 0.01 0.09 -0.13 0.02 22 1 -0.03 0.00 -0.20 0.00 -0.00 0.04 0.11 -0.17 0.02 7 8 9 A A A Frequencies -- 370.7793 397.3530 425.4796 Red. masses -- 2.2310 2.3082 1.7821 Frc consts -- 0.1807 0.2147 0.1901 IR Inten -- 2.7778 6.3193 1.8359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.08 -0.04 0.03 -0.01 -0.13 -0.02 2 6 0.08 0.00 -0.06 0.00 -0.02 -0.00 0.07 -0.00 0.16 3 6 -0.02 0.03 0.01 0.08 -0.04 -0.03 -0.01 0.13 -0.02 4 6 -0.00 0.11 0.09 0.15 0.02 0.06 0.00 0.03 -0.00 5 6 -0.09 -0.00 -0.08 -0.00 -0.07 -0.00 -0.04 0.00 0.01 6 6 0.01 -0.11 0.09 -0.15 0.01 -0.06 -0.00 -0.03 0.00 7 1 0.07 0.03 0.40 -0.16 -0.10 -0.34 0.05 -0.01 -0.05 8 1 0.11 -0.44 0.10 -0.29 0.27 -0.06 -0.00 0.02 -0.00 9 8 -0.10 -0.01 -0.09 -0.01 0.17 -0.01 0.02 0.00 -0.01 10 1 0.02 0.06 -0.12 0.08 0.26 0.16 0.01 -0.01 -0.03 11 1 -0.11 0.01 -0.11 0.00 -0.21 -0.00 -0.05 -0.00 -0.02 12 1 0.08 0.42 0.11 0.29 0.30 0.07 -0.00 -0.01 -0.00 13 1 0.07 -0.05 0.38 0.17 -0.11 0.37 0.06 0.01 -0.05 14 1 -0.09 -0.01 0.02 0.05 -0.04 -0.03 -0.09 0.49 -0.03 15 1 -0.06 0.00 0.01 0.11 -0.03 -0.04 -0.07 -0.02 -0.36 16 1 0.09 0.01 -0.07 0.00 -0.06 -0.00 0.10 -0.00 0.15 17 6 0.13 0.00 -0.00 0.00 -0.07 -0.00 -0.01 -0.00 -0.02 18 1 0.11 0.01 0.06 -0.06 -0.10 0.03 0.04 -0.00 -0.14 19 1 0.11 0.00 0.06 0.07 -0.10 -0.03 0.04 0.00 -0.14 20 1 0.25 0.01 -0.01 0.01 -0.10 -0.00 -0.24 -0.00 -0.00 21 1 -0.09 0.01 0.01 -0.04 -0.04 0.03 -0.09 -0.50 -0.04 22 1 -0.06 0.00 0.01 -0.11 -0.03 0.05 -0.07 0.02 -0.36 10 11 12 A A A Frequencies -- 480.8933 495.7526 685.3281 Red. masses -- 2.6977 3.2592 2.8984 Frc consts -- 0.3676 0.4719 0.8021 IR Inten -- 4.6889 6.0400 4.9631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 -0.10 -0.07 0.06 -0.03 0.09 0.04 2 6 0.12 -0.01 -0.09 -0.02 -0.07 0.01 0.01 -0.00 0.01 3 6 -0.02 0.02 0.02 0.12 -0.08 -0.07 -0.03 -0.09 0.03 4 6 -0.11 0.01 -0.03 0.10 0.17 -0.14 0.00 -0.18 0.10 5 6 -0.12 0.02 0.09 0.01 0.14 -0.01 0.13 -0.00 -0.06 6 6 -0.14 0.04 0.01 -0.06 0.16 0.14 0.00 0.19 0.11 7 1 -0.08 -0.02 -0.27 0.04 0.24 0.20 -0.06 0.11 -0.00 8 1 -0.26 0.30 0.01 -0.09 0.02 0.15 -0.15 0.21 0.12 9 8 0.08 -0.01 0.06 -0.02 -0.13 0.01 -0.10 -0.01 -0.13 10 1 0.01 -0.08 -0.04 0.07 -0.14 -0.26 -0.02 0.07 -0.01 11 1 -0.17 -0.01 0.02 0.03 -0.02 0.01 0.11 0.00 -0.11 12 1 -0.22 -0.27 -0.04 0.18 0.14 -0.15 -0.13 -0.20 0.11 13 1 -0.09 0.10 -0.31 -0.00 0.22 -0.08 -0.06 -0.10 0.00 14 1 -0.02 -0.05 0.02 0.33 -0.24 -0.08 -0.31 0.17 0.05 15 1 -0.11 -0.02 0.07 0.01 -0.06 0.20 0.12 -0.12 -0.34 16 1 0.20 -0.02 -0.10 -0.04 -0.14 0.01 0.09 -0.00 -0.00 17 6 0.23 -0.00 -0.06 -0.04 -0.04 0.01 0.07 0.00 -0.03 18 1 0.19 -0.00 0.04 -0.05 -0.05 0.02 0.06 0.00 0.00 19 1 0.20 -0.01 0.03 -0.01 -0.04 -0.03 0.06 -0.00 0.00 20 1 0.39 -0.01 -0.07 -0.07 -0.08 0.01 0.13 0.00 -0.03 21 1 -0.11 -0.02 0.04 -0.29 -0.23 0.06 -0.33 -0.20 0.05 22 1 -0.11 0.00 0.01 0.03 -0.06 -0.20 0.12 0.14 -0.36 13 14 15 A A A Frequencies -- 779.8598 785.5167 819.3167 Red. masses -- 1.5225 2.2232 3.0672 Frc consts -- 0.5456 0.8082 1.2131 IR Inten -- 0.2325 3.4027 1.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.05 -0.01 0.14 -0.08 -0.11 0.04 0.06 2 6 0.00 0.07 0.01 0.05 -0.01 0.15 0.00 0.00 0.04 3 6 -0.06 0.02 -0.06 0.01 -0.15 -0.07 -0.12 -0.04 0.04 4 6 -0.08 -0.03 -0.06 -0.06 -0.05 -0.03 -0.03 0.12 -0.06 5 6 -0.02 -0.06 0.00 -0.06 0.01 0.01 0.28 0.00 -0.13 6 6 0.07 -0.02 0.06 -0.07 0.05 -0.04 -0.02 -0.12 -0.06 7 1 0.07 -0.14 -0.29 -0.21 0.08 0.33 -0.19 -0.23 -0.05 8 1 -0.16 0.26 0.06 0.19 -0.20 -0.05 -0.20 -0.23 -0.04 9 8 0.00 -0.01 0.00 0.03 0.01 0.05 0.01 -0.01 0.10 10 1 0.02 0.00 0.01 0.01 -0.03 -0.02 0.04 0.04 0.23 11 1 -0.02 0.02 -0.00 -0.06 -0.00 0.02 0.39 0.01 0.05 12 1 0.19 0.28 -0.06 0.15 0.15 -0.03 -0.16 0.22 -0.04 13 1 -0.07 -0.18 0.32 -0.19 -0.08 0.27 -0.21 0.24 -0.04 14 1 0.21 -0.27 -0.08 0.14 -0.03 -0.08 -0.16 0.02 0.04 15 1 -0.06 0.15 0.32 -0.07 -0.20 -0.08 -0.23 -0.12 -0.01 16 1 -0.01 -0.06 0.01 -0.09 0.01 0.16 0.06 -0.02 0.03 17 6 0.00 0.01 0.00 0.09 -0.00 0.00 0.06 0.00 -0.02 18 1 -0.04 -0.01 0.02 0.20 -0.01 -0.25 0.06 0.00 -0.01 19 1 0.06 -0.00 -0.05 0.19 0.02 -0.24 0.07 -0.00 -0.02 20 1 -0.02 -0.03 0.00 -0.30 -0.00 0.04 0.08 -0.00 -0.02 21 1 -0.17 -0.26 0.05 0.18 0.09 -0.10 -0.20 -0.09 0.05 22 1 0.06 0.17 -0.31 -0.09 0.17 -0.01 -0.22 0.15 -0.08 16 17 18 A A A Frequencies -- 873.2206 928.2245 944.0003 Red. masses -- 2.2310 1.9904 1.4231 Frc consts -- 1.0023 1.0104 0.7472 IR Inten -- 4.5593 52.2026 4.7553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.08 0.04 0.01 0.03 -0.04 -0.04 -0.07 2 6 -0.00 0.12 -0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 3 6 0.10 -0.09 -0.08 0.05 -0.01 0.05 0.02 -0.04 0.06 4 6 -0.07 -0.07 0.06 -0.04 -0.07 -0.06 -0.04 0.02 -0.09 5 6 0.00 0.13 -0.00 -0.06 -0.00 -0.14 0.01 -0.03 0.00 6 6 0.07 -0.07 -0.06 -0.04 0.06 -0.03 0.06 0.00 0.09 7 1 0.24 0.02 -0.12 0.00 0.15 0.15 0.08 -0.09 -0.23 8 1 -0.02 -0.07 -0.05 -0.07 -0.19 -0.01 0.03 0.35 0.07 9 8 -0.00 0.00 0.01 0.04 0.01 0.15 -0.00 -0.02 -0.01 10 1 -0.03 -0.05 -0.14 0.02 -0.05 -0.01 0.00 -0.02 -0.05 11 1 -0.00 0.39 0.00 -0.01 -0.01 -0.04 0.02 -0.12 0.01 12 1 0.00 -0.07 0.06 -0.07 0.29 -0.03 -0.03 0.30 -0.06 13 1 -0.24 0.02 0.12 0.03 -0.22 0.20 -0.06 -0.07 0.17 14 1 0.05 0.00 -0.07 0.04 0.25 0.04 0.03 0.32 0.04 15 1 0.25 -0.02 -0.17 0.14 -0.04 -0.21 -0.08 -0.19 -0.23 16 1 0.01 0.08 -0.00 0.33 0.05 -0.07 -0.05 0.37 0.01 17 6 -0.00 0.07 0.00 -0.07 -0.01 -0.04 0.01 0.00 0.00 18 1 -0.36 -0.13 0.15 -0.15 0.03 0.25 0.02 -0.01 -0.05 19 1 0.35 -0.12 -0.14 -0.20 -0.03 0.27 0.03 -0.00 -0.03 20 1 0.01 -0.16 -0.00 0.37 0.02 -0.08 -0.05 0.01 0.01 21 1 -0.07 -0.01 0.08 0.03 -0.14 0.01 -0.07 0.37 -0.03 22 1 -0.23 -0.03 0.15 0.15 -0.01 -0.14 0.04 -0.20 0.27 19 20 21 A A A Frequencies -- 965.7096 979.1988 990.2110 Red. masses -- 2.4856 1.5882 1.6219 Frc consts -- 1.3658 0.8972 0.9370 IR Inten -- 2.7247 8.3766 69.5103 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.03 -0.08 0.05 0.01 -0.04 0.03 0.01 2 6 0.12 -0.01 -0.05 -0.01 -0.07 -0.00 0.05 -0.01 0.05 3 6 0.11 -0.13 -0.02 0.07 0.07 -0.00 -0.02 -0.02 0.01 4 6 -0.01 0.12 0.04 -0.03 -0.06 0.02 -0.01 0.00 -0.04 5 6 -0.07 0.00 0.03 0.00 0.08 -0.01 0.04 0.01 0.15 6 6 -0.00 -0.13 0.05 0.04 -0.05 -0.01 0.01 -0.01 -0.04 7 1 -0.08 -0.27 -0.23 0.04 -0.08 -0.12 -0.13 -0.06 0.08 8 1 -0.29 0.09 0.06 -0.10 0.01 -0.00 0.25 0.05 -0.06 9 8 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.10 10 1 -0.01 -0.02 -0.06 -0.02 -0.05 -0.13 -0.01 0.02 -0.03 11 1 -0.09 0.02 -0.01 0.01 0.35 -0.00 0.03 0.03 0.11 12 1 -0.26 -0.06 0.05 0.08 0.00 0.01 0.26 -0.01 -0.06 13 1 -0.08 0.24 -0.19 0.02 -0.11 0.09 -0.16 0.04 0.13 14 1 -0.15 0.05 -0.01 0.19 0.08 -0.01 0.21 0.11 -0.02 15 1 0.03 -0.26 -0.28 0.19 0.15 0.02 -0.16 -0.10 0.03 16 1 0.14 0.01 -0.06 -0.07 -0.04 0.01 0.43 0.02 -0.00 17 6 -0.12 -0.01 0.06 0.02 -0.11 0.00 -0.06 -0.01 -0.06 18 1 -0.08 0.01 0.05 0.47 0.13 -0.22 -0.10 0.05 0.24 19 1 -0.17 0.01 0.08 -0.41 0.13 0.13 -0.21 -0.03 0.29 20 1 -0.14 0.02 0.06 -0.05 0.19 0.01 0.40 0.03 -0.09 21 1 -0.19 -0.01 -0.01 -0.24 0.12 0.03 0.13 -0.06 -0.01 22 1 0.01 0.28 -0.27 -0.17 0.10 0.01 -0.20 0.11 0.04 22 23 24 A A A Frequencies -- 1034.4100 1077.4005 1096.7589 Red. masses -- 1.9901 1.7392 2.5989 Frc consts -- 1.2546 1.1895 1.8419 IR Inten -- 29.4392 3.4194 2.6638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.05 0.10 -0.02 -0.04 -0.04 -0.07 -0.05 2 6 0.00 0.00 0.02 -0.03 0.03 0.01 0.27 0.02 -0.08 3 6 -0.10 -0.07 0.06 -0.08 -0.02 0.05 -0.07 0.05 -0.04 4 6 0.15 -0.01 -0.05 0.08 -0.06 -0.03 -0.02 -0.08 0.02 5 6 -0.12 0.01 -0.03 0.01 0.13 0.02 0.07 0.02 -0.06 6 6 0.12 -0.00 -0.05 -0.09 -0.08 0.03 -0.05 0.06 0.02 7 1 0.36 0.13 -0.12 -0.20 -0.17 -0.02 0.08 0.16 0.05 8 1 0.14 0.07 -0.06 -0.43 -0.18 0.07 -0.09 -0.05 0.03 9 8 0.01 0.01 0.03 -0.01 0.02 -0.00 -0.00 -0.01 0.02 10 1 -0.02 -0.06 -0.17 -0.05 -0.09 -0.31 0.02 0.04 0.13 11 1 -0.07 -0.00 0.03 0.04 0.29 0.07 0.03 0.09 -0.11 12 1 0.14 -0.08 -0.06 0.39 -0.15 -0.07 0.18 -0.11 -0.00 13 1 0.45 -0.18 -0.14 0.09 -0.09 0.04 0.06 -0.14 0.05 14 1 -0.28 -0.07 0.07 0.02 0.08 0.03 0.05 -0.19 -0.04 15 1 -0.30 -0.22 -0.02 -0.16 -0.08 0.02 -0.34 -0.05 0.19 16 1 0.04 -0.02 0.01 -0.05 0.31 0.01 0.35 0.14 -0.09 17 6 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.10 -0.01 0.12 18 1 -0.01 -0.00 0.01 -0.02 0.00 0.01 -0.08 -0.03 -0.04 19 1 0.04 -0.01 -0.01 0.04 -0.01 -0.01 -0.11 0.04 -0.02 20 1 0.02 -0.01 -0.00 0.04 0.00 -0.02 -0.42 0.01 0.15 21 1 -0.20 0.02 0.06 -0.00 0.01 -0.02 -0.07 0.25 -0.03 22 1 -0.28 0.22 -0.03 0.28 -0.13 -0.06 -0.19 -0.04 0.17 25 26 27 A A A Frequencies -- 1116.1749 1136.2630 1160.4134 Red. masses -- 1.3164 1.2645 2.1973 Frc consts -- 0.9663 0.9619 1.7432 IR Inten -- 3.3691 13.7181 16.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.03 -0.03 0.04 0.01 0.00 0.01 0.11 2 6 -0.02 0.11 0.01 -0.03 -0.06 0.02 0.01 -0.02 -0.14 3 6 -0.04 -0.05 -0.02 0.04 0.01 -0.02 0.03 0.01 0.10 4 6 0.03 0.01 0.01 -0.03 0.04 0.05 -0.04 -0.01 -0.10 5 6 -0.02 -0.02 0.00 -0.02 -0.06 -0.02 0.00 -0.03 0.15 6 6 -0.02 0.01 -0.02 0.04 0.02 -0.04 -0.00 0.03 -0.13 7 1 0.40 0.28 -0.02 0.03 0.02 0.01 -0.01 0.13 0.18 8 1 -0.14 -0.16 0.00 -0.17 -0.15 -0.00 -0.04 -0.32 -0.10 9 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.06 10 1 0.03 0.06 0.19 0.06 0.13 0.42 -0.00 0.01 0.00 11 1 -0.03 -0.31 -0.02 -0.10 0.26 -0.12 0.13 -0.01 0.35 12 1 0.14 -0.14 -0.01 0.18 -0.21 0.01 -0.00 0.24 -0.08 13 1 -0.33 0.24 0.01 0.08 0.01 -0.07 -0.04 -0.10 0.17 14 1 0.06 0.02 -0.03 0.34 0.16 -0.05 -0.12 0.18 0.10 15 1 0.08 0.02 -0.03 -0.32 -0.19 0.05 0.05 -0.05 -0.14 16 1 -0.03 0.39 0.01 -0.03 0.14 0.03 -0.05 0.02 -0.13 17 6 0.01 -0.07 -0.01 0.01 0.03 -0.02 0.01 0.01 0.08 18 1 0.24 0.07 -0.08 -0.10 -0.02 0.05 0.01 -0.06 -0.15 19 1 -0.23 0.06 0.08 0.10 -0.04 -0.00 0.07 0.04 -0.17 20 1 0.03 0.14 -0.01 0.08 -0.06 -0.03 -0.33 -0.02 0.11 21 1 -0.08 -0.01 0.04 -0.29 0.14 0.04 -0.33 -0.08 0.13 22 1 -0.06 0.04 -0.01 0.29 -0.13 -0.07 0.21 -0.02 -0.18 28 29 30 A A A Frequencies -- 1224.2310 1246.0695 1265.1419 Red. masses -- 1.3941 1.2579 1.3165 Frc consts -- 1.2310 1.1508 1.2415 IR Inten -- 3.4397 53.4499 12.8976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.07 0.03 -0.00 -0.03 -0.02 0.01 0.06 2 6 -0.01 0.12 -0.01 -0.03 -0.01 -0.04 -0.03 -0.01 -0.09 3 6 0.03 -0.05 -0.05 0.01 -0.02 0.07 -0.02 -0.01 0.05 4 6 -0.01 0.03 -0.01 -0.00 0.00 -0.07 0.02 0.01 0.02 5 6 -0.00 -0.03 0.01 0.00 0.05 0.02 -0.02 -0.00 -0.07 6 6 0.00 0.03 -0.01 -0.03 -0.02 0.04 0.01 -0.02 -0.00 7 1 -0.32 -0.15 0.11 0.12 0.07 -0.01 -0.22 -0.17 -0.00 8 1 0.21 0.09 -0.03 -0.09 0.05 0.04 0.41 0.23 -0.06 9 8 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 0.01 0.03 10 1 0.02 0.05 0.17 0.08 0.17 0.59 -0.01 -0.03 -0.12 11 1 -0.05 0.40 -0.06 -0.18 0.28 -0.26 -0.12 -0.09 -0.24 12 1 -0.15 0.07 0.01 0.22 0.02 -0.09 0.37 -0.23 -0.04 13 1 0.33 -0.15 -0.09 0.03 -0.06 0.05 -0.26 0.20 -0.01 14 1 -0.19 -0.16 -0.02 -0.14 0.09 0.08 0.23 0.23 0.01 15 1 -0.14 -0.14 -0.04 0.15 0.02 -0.10 0.01 -0.01 -0.03 16 1 -0.01 0.31 -0.01 -0.08 -0.20 -0.03 0.18 0.03 -0.12 17 6 0.00 -0.07 0.00 0.01 0.01 0.01 0.02 0.00 0.05 18 1 0.20 0.05 -0.06 -0.03 -0.02 -0.02 0.02 -0.05 -0.12 19 1 -0.19 0.06 0.03 0.04 0.01 -0.04 0.04 0.04 -0.12 20 1 -0.02 0.14 0.01 -0.02 -0.02 0.01 -0.17 -0.01 0.06 21 1 0.20 -0.21 0.04 0.23 -0.10 -0.05 0.12 -0.20 0.03 22 1 0.13 -0.11 0.00 -0.31 0.19 0.03 0.08 -0.00 -0.06 31 32 33 A A A Frequencies -- 1290.6076 1334.1291 1337.6742 Red. masses -- 1.2332 1.2544 1.2966 Frc consts -- 1.2102 1.3155 1.3669 IR Inten -- 0.8637 2.9100 3.4270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.08 0.04 -0.04 0.05 -0.02 0.00 2 6 0.03 0.00 0.06 -0.07 0.04 -0.02 -0.05 -0.07 -0.00 3 6 -0.05 -0.01 0.00 0.01 -0.01 -0.01 -0.09 -0.05 -0.04 4 6 0.04 0.01 -0.04 -0.00 0.01 0.01 0.01 0.03 0.02 5 6 -0.05 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.02 0.01 6 6 0.04 0.00 -0.02 0.03 -0.01 0.04 -0.00 0.01 -0.00 7 1 -0.15 -0.12 -0.00 0.23 0.09 -0.09 -0.08 -0.02 0.05 8 1 -0.02 -0.01 -0.01 -0.32 -0.11 0.08 0.02 0.02 -0.00 9 8 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 10 1 0.03 0.05 0.18 -0.01 -0.00 -0.01 0.01 0.03 0.10 11 1 -0.08 0.14 -0.04 0.17 0.06 0.28 0.04 0.02 0.07 12 1 0.13 0.00 -0.06 -0.05 -0.03 0.02 -0.26 0.09 0.05 13 1 -0.19 0.15 0.00 0.04 -0.01 -0.01 0.32 -0.12 -0.10 14 1 -0.33 -0.20 0.04 0.11 0.07 -0.02 0.38 0.11 -0.09 15 1 0.44 0.29 -0.01 -0.08 -0.06 0.00 0.35 0.23 -0.03 16 1 0.35 -0.05 0.02 0.49 -0.23 -0.10 0.36 0.38 -0.06 17 6 -0.00 -0.00 0.01 0.02 -0.02 0.05 0.01 0.03 0.03 18 1 0.03 0.02 0.02 0.10 -0.01 -0.12 -0.01 -0.03 -0.08 19 1 0.02 -0.02 0.02 0.03 0.04 -0.12 0.10 -0.00 -0.07 20 1 -0.03 -0.00 0.01 -0.06 0.04 0.05 -0.04 -0.07 0.03 21 1 -0.20 0.18 0.01 0.47 -0.14 -0.11 -0.11 0.02 0.02 22 1 0.33 -0.24 0.02 0.16 -0.12 -0.00 -0.24 0.15 0.03 34 35 36 A A A Frequencies -- 1361.3990 1374.9118 1381.0018 Red. masses -- 1.4824 1.4028 1.4746 Frc consts -- 1.6188 1.5624 1.6570 IR Inten -- 11.8115 0.6572 0.4139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.05 0.06 0.02 -0.03 0.02 0.02 2 6 0.05 -0.01 -0.02 -0.00 -0.14 -0.00 0.08 -0.02 -0.03 3 6 -0.02 -0.03 0.03 0.05 0.07 -0.03 -0.07 0.01 0.01 4 6 -0.04 0.06 0.01 -0.02 -0.02 -0.01 0.13 -0.06 -0.01 5 6 -0.05 -0.08 -0.05 0.00 0.00 0.00 -0.06 -0.02 -0.03 6 6 0.10 0.09 0.02 0.01 -0.02 0.01 -0.03 -0.03 0.02 7 1 -0.32 -0.16 0.08 0.13 0.06 -0.00 0.08 0.06 0.04 8 1 -0.32 -0.12 0.08 -0.08 0.04 0.02 0.11 0.18 -0.00 9 8 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 10 1 -0.01 -0.02 -0.09 -0.00 -0.00 -0.00 0.02 0.04 0.16 11 1 0.21 0.10 0.37 -0.00 -0.05 -0.01 0.12 0.40 0.26 12 1 0.30 -0.23 -0.05 0.10 0.05 -0.02 -0.40 0.18 0.07 13 1 -0.02 0.05 -0.01 -0.11 0.05 -0.01 -0.33 0.22 0.05 14 1 0.00 0.07 0.02 -0.33 -0.29 0.03 0.30 0.09 -0.03 15 1 0.22 0.10 -0.05 -0.02 0.03 0.01 -0.03 0.03 -0.00 16 1 -0.33 0.06 0.03 0.02 0.70 0.01 -0.34 0.04 0.03 17 6 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.02 0.01 -0.01 18 1 -0.04 -0.00 0.04 -0.06 -0.03 -0.06 -0.03 0.01 0.02 19 1 -0.03 -0.01 0.05 0.06 -0.03 0.06 0.01 -0.02 0.03 20 1 0.02 -0.01 -0.02 -0.00 -0.17 -0.00 0.05 -0.03 -0.02 21 1 0.20 -0.03 -0.02 0.31 -0.28 -0.03 0.16 -0.08 -0.01 22 1 -0.31 0.13 0.05 0.01 0.04 -0.00 0.12 -0.04 -0.05 37 38 39 A A A Frequencies -- 1391.9053 1397.2776 1406.0581 Red. masses -- 1.3622 1.4500 1.3007 Frc consts -- 1.5549 1.6679 1.5151 IR Inten -- 4.9268 8.7507 7.4773 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.08 0.04 0.02 0.05 -0.03 -0.01 2 6 0.01 -0.00 0.02 0.09 0.01 -0.02 -0.04 -0.01 0.00 3 6 0.01 -0.02 0.00 -0.05 -0.03 0.01 0.04 0.02 -0.00 4 6 -0.08 0.05 0.01 -0.04 0.02 0.00 0.03 -0.01 -0.01 5 6 0.01 -0.02 -0.06 0.02 0.07 0.03 -0.00 -0.07 -0.00 6 6 -0.11 -0.05 0.02 0.03 -0.02 -0.02 -0.01 0.03 0.00 7 1 0.28 0.18 -0.06 0.02 -0.03 -0.01 -0.05 0.01 0.02 8 1 0.40 0.23 -0.05 -0.09 -0.04 -0.01 0.01 -0.03 0.01 9 8 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 10 1 0.01 0.01 0.04 0.01 0.02 0.06 -0.02 -0.03 -0.12 11 1 0.34 0.15 0.45 -0.11 -0.35 -0.19 -0.02 0.26 -0.02 12 1 0.32 -0.17 -0.05 0.02 -0.04 -0.00 -0.02 0.05 -0.00 13 1 0.20 -0.10 -0.06 0.24 -0.16 -0.00 -0.20 0.12 0.01 14 1 -0.10 -0.02 0.02 0.18 0.06 -0.02 -0.15 -0.02 0.02 15 1 0.16 0.06 -0.03 0.19 0.09 -0.07 -0.14 -0.05 0.07 16 1 -0.04 0.00 0.03 -0.31 -0.01 0.04 0.15 0.01 -0.03 17 6 -0.02 0.00 -0.00 -0.10 -0.01 0.03 -0.10 0.00 0.06 18 1 0.06 0.05 -0.01 0.26 0.16 -0.15 0.33 0.15 -0.31 19 1 0.07 -0.05 -0.01 0.24 -0.15 -0.16 0.34 -0.15 -0.30 20 1 0.09 -0.01 -0.01 0.38 0.02 -0.03 0.46 -0.01 -0.01 21 1 -0.13 0.04 0.02 0.20 -0.12 -0.02 -0.14 0.07 0.02 22 1 0.15 -0.04 -0.04 0.26 -0.15 -0.04 -0.21 0.11 0.05 40 41 42 A A A Frequencies -- 1425.1222 1470.6121 1479.2933 Red. masses -- 1.5332 1.0832 1.0994 Frc consts -- 1.8346 1.3802 1.4175 IR Inten -- 8.9548 7.4051 7.4113 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.01 -0.00 0.01 0.02 0.04 -0.04 2 6 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 6 0.04 0.04 -0.01 0.01 -0.01 -0.02 -0.02 0.04 0.03 4 6 0.01 -0.05 0.02 0.03 0.04 -0.04 0.01 0.03 -0.01 5 6 -0.08 0.15 -0.06 -0.00 0.02 -0.01 0.00 -0.02 0.00 6 6 0.05 -0.02 -0.01 -0.02 0.02 0.02 -0.01 0.02 0.01 7 1 -0.31 -0.20 0.12 -0.01 -0.10 -0.31 0.02 -0.01 -0.12 8 1 -0.01 0.16 -0.01 0.19 -0.25 0.01 0.05 -0.12 0.01 9 8 0.02 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.07 0.13 0.44 0.01 0.01 0.05 -0.00 -0.01 -0.03 11 1 0.22 -0.44 0.40 0.01 -0.01 0.01 -0.01 0.06 -0.01 12 1 -0.03 -0.03 0.03 -0.30 -0.49 -0.03 -0.07 -0.18 -0.02 13 1 -0.07 -0.03 0.06 -0.03 -0.16 0.55 -0.01 -0.04 0.18 14 1 -0.05 -0.11 0.01 -0.12 0.13 -0.01 0.21 -0.38 0.01 15 1 -0.23 -0.13 -0.00 -0.02 0.05 0.18 0.04 -0.10 -0.42 16 1 0.09 -0.02 -0.02 0.01 0.06 -0.00 0.00 -0.02 -0.00 17 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.05 0.01 -0.05 0.01 -0.02 -0.09 -0.02 0.01 0.09 19 1 0.04 -0.00 -0.08 -0.02 -0.01 0.08 0.02 0.01 -0.10 20 1 0.08 0.03 0.00 0.01 -0.13 -0.00 -0.00 0.14 0.00 21 1 -0.14 -0.03 0.02 0.07 0.08 0.01 -0.24 -0.42 -0.02 22 1 -0.07 0.01 0.08 0.01 0.04 -0.11 -0.03 -0.12 0.47 43 44 45 A A A Frequencies -- 1481.2131 1487.3685 1489.1814 Red. masses -- 1.0907 1.0470 1.0613 Frc consts -- 1.4099 1.3647 1.3867 IR Inten -- 10.3691 11.5458 6.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.00 0.01 -0.01 -0.01 -0.00 0.01 2 6 0.01 0.00 -0.00 0.02 0.00 0.02 -0.00 -0.05 0.00 3 6 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.01 4 6 0.01 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.02 -0.04 -0.04 -0.01 0.01 0.01 -0.00 -0.00 0.01 7 1 0.03 0.17 0.50 0.01 -0.03 -0.11 0.01 -0.01 -0.05 8 1 -0.27 0.45 -0.02 0.06 -0.09 0.00 0.03 -0.03 0.00 9 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.02 -0.02 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.02 0.03 -0.06 0.00 -0.00 0.01 0.00 0.00 0.00 12 1 -0.12 -0.25 -0.02 0.04 0.07 0.00 -0.03 -0.04 -0.00 13 1 0.00 -0.08 0.25 0.01 0.02 -0.08 -0.02 -0.01 0.05 14 1 -0.13 0.23 -0.01 -0.04 0.04 -0.00 -0.07 0.05 0.00 15 1 0.01 0.08 0.25 0.03 0.03 0.06 0.01 0.04 0.09 16 1 0.00 -0.01 -0.00 -0.07 -0.00 0.04 0.00 0.11 0.00 17 6 0.00 -0.00 0.00 0.02 0.00 0.04 0.00 -0.05 0.00 18 1 -0.05 -0.04 -0.00 -0.37 -0.37 -0.35 -0.12 0.04 0.45 19 1 -0.04 0.05 -0.06 -0.38 0.37 -0.33 0.11 0.06 -0.47 20 1 0.03 0.04 0.00 0.39 -0.00 -0.01 0.00 0.68 0.01 21 1 -0.13 -0.21 -0.01 -0.04 -0.04 -0.00 0.09 0.10 0.00 22 1 0.01 -0.08 0.24 0.03 -0.03 0.06 -0.01 0.06 -0.15 46 47 48 A A A Frequencies -- 1491.5472 2969.0218 2987.2838 Red. masses -- 1.0957 1.0814 1.0807 Frc consts -- 1.4363 5.6165 5.6823 IR Inten -- 2.3097 33.1952 54.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.00 -0.01 -0.01 0.00 -0.08 0.00 0.00 0.00 3 6 0.01 -0.04 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 4 6 -0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.07 -0.00 0.04 6 6 -0.00 0.03 0.02 -0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 -0.01 -0.08 -0.26 0.01 -0.02 0.01 -0.11 0.16 -0.06 8 1 0.11 -0.25 0.02 -0.00 -0.00 -0.01 0.03 0.01 0.24 9 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 0.05 0.01 0.00 -0.00 0.78 0.01 -0.50 12 1 0.06 0.20 0.02 -0.00 0.00 -0.01 0.02 -0.01 0.14 13 1 0.00 0.05 -0.20 0.01 0.01 0.01 -0.05 -0.08 -0.04 14 1 -0.17 0.40 -0.02 -0.01 -0.00 -0.13 -0.00 -0.00 -0.02 15 1 -0.02 0.10 0.42 -0.02 0.03 -0.01 -0.00 0.00 0.00 16 1 -0.04 0.01 -0.01 0.14 -0.01 0.96 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 18 1 0.06 0.08 0.11 -0.02 0.04 -0.01 0.00 -0.00 -0.00 19 1 0.07 -0.08 0.07 -0.02 -0.04 -0.01 0.00 0.00 0.00 20 1 -0.10 0.03 0.00 -0.01 0.00 -0.07 0.00 -0.00 0.00 21 1 -0.15 -0.38 -0.02 -0.01 0.01 -0.14 -0.00 0.00 -0.02 22 1 -0.01 -0.10 0.38 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 3006.1189 3007.3077 3008.2471 Red. masses -- 1.0574 1.0438 1.0631 Frc consts -- 5.6298 5.5621 5.6681 IR Inten -- 23.8898 28.0041 102.5134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.03 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.01 0.01 -0.01 0.02 0.02 0.01 -0.02 -0.03 4 6 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.02 5 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 6 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.04 7 1 -0.23 0.36 -0.13 -0.09 0.14 -0.05 -0.17 0.25 -0.10 8 1 0.04 0.01 0.34 0.03 0.01 0.22 0.06 0.02 0.52 9 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.12 -0.00 0.08 -0.07 -0.00 0.04 -0.13 -0.01 0.08 12 1 -0.02 0.01 -0.16 -0.01 0.00 -0.08 -0.03 0.02 -0.24 13 1 0.06 0.09 0.04 0.06 0.09 0.04 0.04 0.05 0.02 14 1 -0.01 -0.00 -0.10 -0.04 -0.01 -0.36 0.05 0.01 0.47 15 1 0.05 -0.08 0.03 0.17 -0.26 0.10 -0.16 0.25 -0.10 16 1 0.01 -0.00 0.06 -0.00 -0.00 -0.04 0.00 -0.00 0.01 17 6 -0.01 -0.00 0.01 0.03 0.00 -0.02 0.00 -0.00 -0.00 18 1 0.08 -0.13 0.04 -0.22 0.35 -0.12 -0.02 0.03 -0.01 19 1 0.08 0.14 0.05 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 20 1 -0.02 0.00 -0.21 0.06 -0.01 0.53 0.00 -0.00 0.04 21 1 0.06 -0.02 0.51 -0.00 0.00 -0.04 -0.05 0.02 -0.42 22 1 -0.24 -0.39 -0.15 -0.01 -0.02 -0.01 0.08 0.13 0.05 52 53 54 A A A Frequencies -- 3013.2489 3021.6579 3036.2932 Red. masses -- 1.0552 1.0684 1.0981 Frc consts -- 5.6451 5.7474 5.9646 IR Inten -- 122.1905 43.3111 95.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.00 -0.00 0.01 -0.02 -0.04 -0.02 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 -0.03 -0.02 0.01 -0.01 0.03 0.00 -0.01 0.01 4 6 0.01 0.02 -0.01 0.01 0.03 -0.05 -0.00 -0.01 -0.00 5 6 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 6 6 0.00 -0.00 0.02 0.00 -0.01 -0.02 0.03 -0.04 0.05 7 1 -0.02 0.04 -0.01 -0.09 0.13 -0.05 -0.36 0.56 -0.19 8 1 -0.02 -0.01 -0.18 0.03 0.01 0.27 -0.04 -0.03 -0.42 9 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.01 0.00 0.01 -0.23 -0.00 0.14 -0.02 -0.00 0.01 12 1 0.02 -0.01 0.22 0.08 -0.05 0.71 0.00 -0.00 0.01 13 1 -0.12 -0.20 -0.08 -0.20 -0.31 -0.13 0.05 0.08 0.03 14 1 0.05 0.01 0.42 -0.03 -0.01 -0.29 -0.01 -0.00 -0.10 15 1 -0.22 0.36 -0.13 -0.05 0.09 -0.03 -0.05 0.07 -0.02 16 1 0.01 -0.00 0.08 -0.01 0.00 -0.04 0.00 0.00 0.03 17 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.22 -0.07 0.04 -0.06 0.02 0.01 -0.01 0.00 19 1 -0.14 -0.22 -0.08 0.03 0.06 0.02 -0.00 -0.01 -0.00 20 1 0.03 -0.00 0.31 -0.01 0.00 -0.06 -0.00 0.00 -0.04 21 1 0.05 -0.02 0.40 -0.02 0.01 -0.19 0.01 -0.01 0.13 22 1 -0.13 -0.21 -0.08 0.01 0.01 0.01 0.27 0.44 0.16 55 56 57 A A A Frequencies -- 3043.0880 3046.7726 3057.2154 Red. masses -- 1.0997 1.1016 1.1025 Frc consts -- 6.0003 6.0247 6.0711 IR Inten -- 39.6755 93.9378 81.4069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.04 -0.05 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 6 0.03 -0.04 0.05 -0.01 0.02 -0.02 -0.01 0.01 -0.03 4 6 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.04 -0.05 -0.06 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.02 -0.02 -0.01 0.01 -0.04 -0.00 0.00 -0.01 7 1 0.13 -0.20 0.07 0.12 -0.18 0.06 0.02 -0.04 0.01 8 1 0.02 0.02 0.23 0.04 0.02 0.38 0.01 0.00 0.06 9 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.00 -0.02 -0.04 -0.00 0.02 0.01 0.00 -0.00 12 1 -0.01 0.00 -0.09 0.00 0.00 0.02 0.05 -0.05 0.54 13 1 0.16 0.25 0.10 -0.13 -0.20 -0.08 0.39 0.61 0.23 14 1 -0.04 -0.02 -0.46 0.02 0.01 0.19 0.03 0.01 0.28 15 1 -0.34 0.55 -0.18 0.15 -0.23 0.08 0.07 -0.11 0.04 16 1 -0.01 -0.00 -0.05 0.02 -0.00 0.12 0.01 0.00 0.03 17 6 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 0.01 18 1 0.01 -0.03 0.01 -0.03 0.05 -0.01 -0.03 0.05 -0.01 19 1 0.00 0.00 -0.00 -0.03 -0.06 -0.02 -0.03 -0.04 -0.01 20 1 0.01 0.00 0.06 -0.01 0.00 -0.12 -0.01 0.00 -0.07 21 1 0.02 -0.01 0.24 0.05 -0.04 0.49 0.00 -0.00 0.05 22 1 0.10 0.17 0.06 0.29 0.47 0.16 0.01 0.02 0.01 58 59 60 A A A Frequencies -- 3065.9402 3071.2872 3810.5083 Red. masses -- 1.1008 1.1017 1.0664 Frc consts -- 6.0964 6.1229 9.1228 IR Inten -- 115.1375 63.5549 44.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.01 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.52 0.82 -0.22 11 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.01 0.01 0.09 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 1 0.04 -0.07 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 16 1 0.02 -0.00 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.04 -0.00 -0.08 0.00 -0.09 -0.00 0.00 0.00 -0.00 18 1 0.23 -0.37 0.10 -0.38 0.57 -0.19 -0.00 0.00 0.00 19 1 0.23 0.38 0.11 0.37 0.56 0.20 -0.00 -0.00 -0.00 20 1 0.06 -0.01 0.73 -0.00 -0.02 -0.01 0.00 -0.00 0.00 21 1 0.01 -0.01 0.08 0.00 -0.00 0.01 0.00 0.00 0.00 22 1 0.04 0.07 0.02 0.01 0.01 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 114.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 539.836371 1186.545825 1390.551086 X 0.999745 -0.009081 -0.020667 Y 0.008786 0.999859 -0.014295 Z 0.020794 0.014110 0.999684 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16044 0.07300 0.06229 Rotational constants (GHZ): 3.34313 1.52100 1.29786 Zero-point vibrational energy 528590.5 (Joules/Mol) 126.33616 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.46 279.94 333.56 336.40 394.80 (Kelvin) 439.69 533.47 571.70 612.17 691.90 713.28 986.03 1122.04 1130.18 1178.81 1256.37 1335.51 1358.21 1389.44 1408.85 1424.69 1488.29 1550.14 1577.99 1605.93 1634.83 1669.58 1761.40 1792.82 1820.26 1856.90 1919.51 1924.61 1958.75 1978.19 1986.95 2002.64 2010.37 2023.00 2050.43 2115.88 2128.37 2131.14 2139.99 2142.60 2146.00 4271.76 4298.04 4325.13 4326.84 4328.20 4335.39 4347.49 4368.55 4378.32 4383.63 4398.65 4411.20 4418.90 5482.47 Zero-point correction= 0.201329 (Hartree/Particle) Thermal correction to Energy= 0.209675 Thermal correction to Enthalpy= 0.210619 Thermal correction to Gibbs Free Energy= 0.169190 Sum of electronic and zero-point Energies= -350.324166 Sum of electronic and thermal Energies= -350.315821 Sum of electronic and thermal Enthalpies= -350.314877 Sum of electronic and thermal Free Energies= -350.356306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.573 33.037 87.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.279 Vibrational 129.795 27.076 18.804 Vibration 1 0.607 1.939 3.230 Vibration 2 0.635 1.847 2.184 Vibration 3 0.653 1.792 1.865 Vibration 4 0.654 1.789 1.850 Vibration 5 0.677 1.721 1.568 Vibration 6 0.696 1.663 1.386 Vibration 7 0.743 1.532 1.077 Vibration 8 0.764 1.476 0.972 Vibration 9 0.787 1.415 0.874 Vibration 10 0.837 1.292 0.708 Vibration 11 0.851 1.259 0.669 Q Log10(Q) Ln(Q) Total Bot 0.150691D-77 -77.821912 -179.191574 Total V=0 0.606933D+15 14.783141 34.039439 Vib (Bot) 0.931039D-91 -91.031032 -209.606697 Vib (Bot) 1 0.182425D+01 0.261085 0.601171 Vib (Bot) 2 0.102692D+01 0.011535 0.026561 Vib (Bot) 3 0.848863D+00 -0.071162 -0.163857 Vib (Bot) 4 0.840982D+00 -0.075213 -0.173185 Vib (Bot) 5 0.702716D+00 -0.153220 -0.352802 Vib (Bot) 6 0.620334D+00 -0.207375 -0.477498 Vib (Bot) 7 0.490755D+00 -0.309135 -0.711810 Vib (Bot) 8 0.449426D+00 -0.347342 -0.799784 Vib (Bot) 9 0.410951D+00 -0.386210 -0.889282 Vib (Bot) 10 0.347516D+00 -0.459025 -1.056944 Vib (Bot) 11 0.332770D+00 -0.477856 -1.100305 Vib (V=0) 0.374991D+02 1.574020 3.624316 Vib (V=0) 1 0.239153D+01 0.378677 0.871935 Vib (V=0) 2 0.164217D+01 0.215419 0.496020 Vib (V=0) 3 0.148517D+01 0.171777 0.395532 Vib (V=0) 4 0.147839D+01 0.169790 0.390955 Vib (V=0) 5 0.136244D+01 0.134319 0.309280 Vib (V=0) 6 0.129675D+01 0.112857 0.259863 Vib (V=0) 7 0.120060D+01 0.079398 0.182822 Vib (V=0) 8 0.117230D+01 0.069038 0.158965 Vib (V=0) 9 0.114721D+01 0.059643 0.137333 Vib (V=0) 10 0.110891D+01 0.044895 0.103375 Vib (V=0) 11 0.110061D+01 0.041635 0.095867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.337841D+06 5.528712 12.730331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001354 0.000017259 -0.000022102 2 6 -0.000019594 -0.000009829 0.000016370 3 6 0.000017490 0.000009162 0.000003268 4 6 -0.000007141 -0.000002645 0.000059777 5 6 0.000106963 -0.000076865 -0.000088044 6 6 -0.000059076 -0.000007946 -0.000005943 7 1 -0.000001690 -0.000003415 0.000013503 8 1 0.000021891 -0.000000371 0.000003300 9 8 -0.000058072 0.000094570 0.000078478 10 1 -0.000005212 -0.000001554 -0.000043915 11 1 -0.000026620 -0.000001050 0.000011330 12 1 0.000003681 -0.000001423 -0.000004357 13 1 -0.000011487 -0.000007005 -0.000013880 14 1 -0.000000052 0.000001625 0.000000829 15 1 0.000007041 0.000001206 -0.000012224 16 1 0.000005603 -0.000005053 -0.000000162 17 6 -0.000009669 -0.000008440 0.000010117 18 1 0.000010709 -0.000001055 -0.000011918 19 1 0.000015949 -0.000001234 -0.000000202 20 1 0.000003000 0.000002200 0.000000683 21 1 -0.000000180 0.000004248 -0.000000955 22 1 0.000007818 -0.000002385 0.000006046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106963 RMS 0.000029594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111433 RMS 0.000012278 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 --- 0.00244 0.00264 0.00407 0.00477 0.00525 Eigenvalues --- 0.01464 0.01676 0.03475 0.03624 0.03727 Eigenvalues --- 0.03777 0.03893 0.03949 0.04268 0.04359 Eigenvalues --- 0.04514 0.04545 0.04682 0.05093 0.05525 Eigenvalues --- 0.06357 0.06404 0.07014 0.07137 0.07272 Eigenvalues --- 0.07596 0.08099 0.08827 0.10938 0.11147 Eigenvalues --- 0.11954 0.12835 0.14376 0.15132 0.16396 Eigenvalues --- 0.17641 0.20340 0.20681 0.23564 0.23946 Eigenvalues --- 0.24508 0.26648 0.26935 0.27857 0.28988 Eigenvalues --- 0.30437 0.31767 0.32073 0.32132 0.32238 Eigenvalues --- 0.32462 0.32657 0.32798 0.32887 0.33042 Eigenvalues --- 0.33185 0.33305 0.33864 0.34419 0.52240 Angle between quadratic step and forces= 70.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019340 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90274 0.00001 0.00000 0.00004 0.00004 2.90278 R2 2.89666 -0.00002 0.00000 -0.00011 -0.00011 2.89655 R3 2.07073 -0.00000 0.00000 0.00000 0.00000 2.07073 R4 2.06842 -0.00001 0.00000 -0.00003 -0.00003 2.06839 R5 2.90298 0.00001 0.00000 0.00004 0.00004 2.90302 R6 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07708 R7 2.89063 -0.00001 0.00000 -0.00003 -0.00003 2.89060 R8 2.89792 -0.00002 0.00000 -0.00007 -0.00007 2.89784 R9 2.07038 -0.00000 0.00000 -0.00001 -0.00001 2.07038 R10 2.06857 -0.00001 0.00000 -0.00003 -0.00003 2.06854 R11 2.88496 0.00004 0.00000 0.00021 0.00021 2.88517 R12 2.06973 -0.00000 0.00000 -0.00002 -0.00002 2.06971 R13 2.06670 -0.00001 0.00000 -0.00004 -0.00004 2.06666 R14 2.89417 0.00002 0.00000 0.00015 0.00015 2.89431 R15 2.72809 -0.00011 0.00000 -0.00053 -0.00053 2.72756 R16 2.07226 -0.00002 0.00000 -0.00002 -0.00002 2.07224 R17 2.06995 -0.00001 0.00000 -0.00003 -0.00003 2.06993 R18 2.07136 -0.00001 0.00000 -0.00004 -0.00004 2.07132 R19 1.82301 0.00004 0.00000 0.00008 0.00008 1.82309 R20 2.06654 -0.00001 0.00000 -0.00004 -0.00004 2.06650 R21 2.06657 -0.00001 0.00000 -0.00004 -0.00004 2.06654 R22 2.06863 -0.00000 0.00000 -0.00001 -0.00001 2.06862 A1 1.95666 0.00000 0.00000 0.00005 0.00005 1.95671 A2 1.90105 0.00000 0.00000 -0.00002 -0.00002 1.90103 A3 1.91850 -0.00000 0.00000 -0.00001 -0.00001 1.91848 A4 1.91238 -0.00000 0.00000 -0.00004 -0.00004 1.91233 A5 1.91301 0.00000 0.00000 0.00004 0.00004 1.91305 A6 1.85968 0.00000 0.00000 -0.00003 -0.00003 1.85965 A7 1.92043 0.00000 0.00000 -0.00001 -0.00001 1.92042 A8 1.87800 -0.00000 0.00000 -0.00002 -0.00002 1.87798 A9 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 A10 1.87833 -0.00000 0.00000 -0.00000 -0.00000 1.87832 A11 1.94987 -0.00000 0.00000 -0.00001 -0.00001 1.94986 A12 1.88445 0.00000 0.00000 0.00005 0.00005 1.88450 A13 1.95822 0.00000 0.00000 0.00009 0.00009 1.95831 A14 1.90132 -0.00000 0.00000 -0.00003 -0.00003 1.90129 A15 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A16 1.91288 0.00000 0.00000 0.00001 0.00001 1.91289 A17 1.91124 -0.00000 0.00000 -0.00005 -0.00005 1.91119 A18 1.86009 -0.00000 0.00000 -0.00003 -0.00003 1.86007 A19 1.96890 -0.00000 0.00000 0.00005 0.00005 1.96895 A20 1.91102 0.00000 0.00000 0.00010 0.00010 1.91112 A21 1.93187 0.00000 0.00000 -0.00007 -0.00007 1.93180 A22 1.88037 0.00000 0.00000 -0.00001 -0.00001 1.88036 A23 1.90450 -0.00000 0.00000 -0.00014 -0.00014 1.90436 A24 1.86352 0.00000 0.00000 0.00006 0.00006 1.86359 A25 1.94405 -0.00001 0.00000 -0.00011 -0.00011 1.94394 A26 1.87230 -0.00000 0.00000 0.00003 0.00003 1.87233 A27 1.90281 0.00000 0.00000 -0.00014 -0.00014 1.90267 A28 1.94821 0.00001 0.00000 0.00020 0.00020 1.94841 A29 1.90416 -0.00001 0.00000 -0.00023 -0.00023 1.90393 A30 1.89103 0.00000 0.00000 0.00026 0.00026 1.89129 A31 1.96797 0.00000 0.00000 0.00007 0.00007 1.96804 A32 1.93074 -0.00000 0.00000 -0.00004 -0.00004 1.93070 A33 1.91347 0.00001 0.00000 0.00019 0.00019 1.91366 A34 1.91076 -0.00000 0.00000 -0.00006 -0.00006 1.91070 A35 1.88172 -0.00002 0.00000 -0.00022 -0.00022 1.88149 A36 1.85514 0.00000 0.00000 0.00005 0.00005 1.85519 A37 1.88821 0.00001 0.00000 0.00018 0.00018 1.88839 A38 1.94206 -0.00001 0.00000 -0.00004 -0.00004 1.94203 A39 1.94212 -0.00001 0.00000 -0.00003 -0.00003 1.94208 A40 1.93482 -0.00000 0.00000 -0.00002 -0.00002 1.93479 A41 1.88212 0.00001 0.00000 0.00008 0.00008 1.88221 A42 1.88001 0.00000 0.00000 0.00001 0.00001 1.88001 A43 1.88004 0.00000 0.00000 0.00001 0.00001 1.88005 D1 -0.95730 0.00000 0.00000 0.00009 0.00009 -0.95720 D2 1.08441 0.00000 0.00000 0.00007 0.00007 1.08448 D3 -3.13343 0.00000 0.00000 0.00012 0.00012 -3.13331 D4 1.16208 0.00000 0.00000 0.00006 0.00006 1.16214 D5 -3.07940 -0.00000 0.00000 0.00004 0.00004 -3.07936 D6 -1.01406 0.00000 0.00000 0.00009 0.00009 -1.01397 D7 -3.08963 0.00000 0.00000 0.00001 0.00001 -3.08961 D8 -1.04792 -0.00000 0.00000 -0.00001 -0.00001 -1.04793 D9 1.01743 0.00000 0.00000 0.00004 0.00004 1.01746 D10 0.94607 -0.00000 0.00000 0.00003 0.00003 0.94610 D11 3.09233 -0.00000 0.00000 -0.00003 -0.00003 3.09230 D12 -1.15050 0.00001 0.00000 0.00013 0.00013 -1.15037 D13 -1.16678 -0.00000 0.00000 0.00004 0.00004 -1.16674 D14 0.97948 -0.00000 0.00000 -0.00001 -0.00001 0.97947 D15 3.01983 0.00001 0.00000 0.00015 0.00015 3.01998 D16 3.08152 -0.00000 0.00000 0.00008 0.00008 3.08160 D17 -1.05540 -0.00000 0.00000 0.00002 0.00002 -1.05538 D18 0.98495 0.00001 0.00000 0.00018 0.00018 0.98513 D19 0.95597 -0.00000 0.00000 -0.00013 -0.00013 0.95584 D20 -1.16524 -0.00000 0.00000 -0.00018 -0.00018 -1.16542 D21 3.08638 -0.00000 0.00000 -0.00013 -0.00013 3.08625 D22 -1.08553 0.00000 0.00000 -0.00010 -0.00010 -1.08563 D23 3.07645 -0.00000 0.00000 -0.00015 -0.00015 3.07629 D24 1.04488 -0.00000 0.00000 -0.00011 -0.00011 1.04477 D25 3.13192 -0.00000 0.00000 -0.00015 -0.00015 3.13177 D26 1.01071 -0.00000 0.00000 -0.00020 -0.00020 1.01051 D27 -1.02086 -0.00000 0.00000 -0.00016 -0.00016 -1.02101 D28 -3.11136 0.00000 0.00000 0.00013 0.00013 -3.11123 D29 -1.01193 0.00000 0.00000 0.00019 0.00019 -1.01174 D30 1.07999 0.00000 0.00000 0.00016 0.00016 1.08015 D31 1.01221 -0.00000 0.00000 0.00015 0.00015 1.01236 D32 3.11164 -0.00000 0.00000 0.00021 0.00021 3.11185 D33 -1.07963 -0.00000 0.00000 0.00018 0.00018 -1.07944 D34 -1.04987 -0.00000 0.00000 0.00013 0.00013 -1.04973 D35 1.04956 0.00000 0.00000 0.00019 0.00019 1.04976 D36 3.14148 0.00000 0.00000 0.00016 0.00016 -3.14154 D37 -0.94424 -0.00000 0.00000 0.00008 0.00008 -0.94416 D38 1.14954 -0.00000 0.00000 0.00017 0.00017 1.14972 D39 -3.08385 0.00000 0.00000 0.00027 0.00027 -3.08358 D40 1.17033 -0.00000 0.00000 0.00011 0.00011 1.17044 D41 -3.01907 -0.00000 0.00000 0.00020 0.00020 -3.01887 D42 -0.96928 0.00000 0.00000 0.00030 0.00030 -0.96898 D43 -3.07820 -0.00000 0.00000 0.00005 0.00005 -3.07815 D44 -0.98442 -0.00000 0.00000 0.00015 0.00015 -0.98427 D45 1.06537 0.00000 0.00000 0.00025 0.00025 1.06562 D46 0.89967 0.00000 0.00000 -0.00010 -0.00010 0.89957 D47 -1.23711 -0.00000 0.00000 -0.00030 -0.00030 -1.23741 D48 3.00186 -0.00001 0.00000 -0.00055 -0.00055 3.00132 D49 -1.21166 0.00000 0.00000 -0.00026 -0.00026 -1.21191 D50 2.93474 -0.00000 0.00000 -0.00046 -0.00046 2.93429 D51 0.89053 -0.00001 0.00000 -0.00070 -0.00070 0.88983 D52 3.05453 0.00000 0.00000 -0.00026 -0.00026 3.05428 D53 0.91775 -0.00000 0.00000 -0.00045 -0.00045 0.91730 D54 -1.12646 -0.00001 0.00000 -0.00070 -0.00070 -1.12716 D55 -0.90137 -0.00000 0.00000 0.00004 0.00004 -0.90133 D56 -3.05873 0.00000 0.00000 0.00008 0.00008 -3.05866 D57 1.21337 0.00001 0.00000 0.00017 0.00017 1.21353 D58 1.19107 -0.00001 0.00000 0.00014 0.00014 1.19120 D59 -0.96630 -0.00000 0.00000 0.00018 0.00018 -0.96612 D60 -2.97739 0.00000 0.00000 0.00027 0.00027 -2.97712 D61 -3.00277 0.00000 0.00000 0.00043 0.00043 -3.00234 D62 1.12305 0.00001 0.00000 0.00047 0.00047 1.12352 D63 -0.88804 0.00001 0.00000 0.00056 0.00056 -0.88747 D64 3.12030 -0.00001 0.00000 -0.00121 -0.00121 3.11909 D65 0.98611 -0.00000 0.00000 -0.00122 -0.00122 0.98489 D66 -1.11096 -0.00000 0.00000 -0.00123 -0.00123 -1.11219 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-6.967693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5328 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0992 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5297 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0946 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R15 R(5,9) 1.4436 -DE/DX = -0.0001 ! ! R16 R(5,11) 1.0966 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0954 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0961 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9647 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1085 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.9219 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.9218 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.5712 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.6072 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.5517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0324 -DE/DX = 0.0 ! ! A8 A(1,2,16) 107.6016 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7007 -DE/DX = 0.0 ! ! A10 A(3,2,16) 107.6202 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.7195 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.971 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1977 -DE/DX = 0.0 ! ! A14 A(2,3,14) 108.9376 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.8634 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.5998 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.5058 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.5755 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8096 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.4933 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.6881 -DE/DX = 0.0 ! ! A22 A(5,4,12) 107.7374 -DE/DX = 0.0 ! ! A23 A(5,4,13) 109.1196 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.772 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3858 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.2749 -DE/DX = 0.0 ! ! A27 A(4,5,11) 109.0232 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.6243 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.1001 -DE/DX = 0.0 ! ! A30 A(9,5,11) 108.3483 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.7565 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.6232 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6335 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4788 -DE/DX = 0.0 ! ! A35 A(5,6,8) 107.8144 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.2916 -DE/DX = 0.0 ! ! A37 A(5,9,10) 108.1865 -DE/DX = 0.0 ! ! A38 A(2,17,18) 111.2719 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.2751 -DE/DX = 0.0 ! ! A40 A(2,17,20) 110.8568 -DE/DX = 0.0 ! ! A41 A(18,17,19) 107.8377 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.7165 -DE/DX = 0.0 ! ! A43 A(19,17,20) 107.7183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.849 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 62.1321 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -179.5323 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.5822 -DE/DX = 0.0 ! ! D5 D(21,1,2,16) -176.4367 -DE/DX = 0.0 ! ! D6 D(21,1,2,17) -58.1012 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -177.0225 -DE/DX = 0.0 ! ! D8 D(22,1,2,16) -60.0413 -DE/DX = 0.0 ! ! D9 D(22,1,2,17) 58.2942 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.2057 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.1775 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.9188 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -66.8518 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 56.1201 -DE/DX = 0.0 ! ! D15 D(21,1,6,8) 173.0238 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.5582 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -60.47 -DE/DX = 0.0 ! ! D18 D(22,1,6,8) 56.4337 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.7731 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -66.763 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 176.8367 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -62.1964 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 176.2674 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 59.8671 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 179.4457 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) 57.9095 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) -58.4908 -DE/DX = 0.0 ! ! D28 D(1,2,17,18) -178.2677 -DE/DX = 0.0 ! ! D29 D(1,2,17,19) -57.9792 -DE/DX = 0.0 ! ! D30 D(1,2,17,20) 61.8788 -DE/DX = 0.0 ! ! D31 D(3,2,17,18) 57.9955 -DE/DX = 0.0 ! ! D32 D(3,2,17,19) 178.2839 -DE/DX = 0.0 ! ! D33 D(3,2,17,20) -61.8581 -DE/DX = 0.0 ! ! D34 D(16,2,17,18) -60.1529 -DE/DX = 0.0 ! ! D35 D(16,2,17,19) 60.1356 -DE/DX = 0.0 ! ! D36 D(16,2,17,20) -180.0064 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -54.1009 -DE/DX = 0.0 ! ! D38 D(2,3,4,12) 65.8639 -DE/DX = 0.0 ! ! D39 D(2,3,4,13) -176.6918 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 67.0552 -DE/DX = 0.0 ! ! D41 D(14,3,4,12) -172.98 -DE/DX = 0.0 ! ! D42 D(14,3,4,13) -55.5356 -DE/DX = 0.0 ! ! D43 D(15,3,4,5) -176.3679 -DE/DX = 0.0 ! ! D44 D(15,3,4,12) -56.4031 -DE/DX = 0.0 ! ! D45 D(15,3,4,13) 61.0413 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 51.5474 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -70.8812 -DE/DX = 0.0 ! ! D48 D(3,4,5,11) 171.9941 -DE/DX = 0.0 ! ! D49 D(12,4,5,6) -69.4229 -DE/DX = 0.0 ! ! D50 D(12,4,5,9) 168.1485 -DE/DX = 0.0 ! ! D51 D(12,4,5,11) 51.0238 -DE/DX = 0.0 ! ! D52 D(13,4,5,6) 175.0119 -DE/DX = 0.0 ! ! D53 D(13,4,5,9) 52.5833 -DE/DX = 0.0 ! ! D54 D(13,4,5,11) -64.5414 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -51.6446 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -175.2525 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 69.5207 -DE/DX = 0.0 ! ! D58 D(9,5,6,1) 68.243 -DE/DX = 0.0 ! ! D59 D(9,5,6,7) -55.3649 -DE/DX = 0.0 ! ! D60 D(9,5,6,8) -170.5917 -DE/DX = 0.0 ! ! D61 D(11,5,6,1) -172.046 -DE/DX = 0.0 ! ! D62 D(11,5,6,7) 64.346 -DE/DX = 0.0 ! ! D63 D(11,5,6,8) -50.8807 -DE/DX = 0.0 ! ! D64 D(4,5,9,10) 178.7803 -DE/DX = 0.0 ! ! D65 D(6,5,9,10) 56.5 -DE/DX = 0.0 ! ! D66 D(11,5,9,10) -63.6536 -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 0.868617D+00 0.220781D+01 0.736445D+01 x -0.491423D+00 -0.124907D+01 -0.416646D+01 y 0.598213D+00 0.152051D+01 0.507186D+01 z -0.393880D+00 -0.100114D+01 -0.333945D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114119D+03 0.169107D+02 0.188157D+02 aniso 0.945566D+01 0.140118D+01 0.155903D+01 xx 0.115073D+03 0.170521D+02 0.189730D+02 yx 0.419058D+01 0.620979D+00 0.690933D+00 yy 0.112315D+03 0.166433D+02 0.185182D+02 zx -0.134009D+01 -0.198581D+00 -0.220952D+00 zy -0.282868D+01 -0.419167D+00 -0.466386D+00 zz 0.114970D+03 0.170368D+02 0.189560D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01310370 -0.01250779 0.01066288 6 -1.66434151 -1.98567929 -1.33317710 6 -0.09078533 -3.42289985 -3.30436919 6 2.28775909 -4.61108692 -2.15169179 6 3.92101147 -2.69839420 -0.73851542 6 2.36169071 -1.19095596 1.17782217 1 3.55065307 0.26739066 2.04055106 1 1.81997272 -2.47874945 2.70708792 8 5.06349705 -1.07161732 -2.60687811 1 6.07404733 0.17168634 -1.73719465 1 5.43139101 -3.70674965 0.25959332 1 1.74067706 -6.08753158 -0.80834073 1 3.42787322 -5.52648648 -3.61231916 1 0.44886826 -2.11552567 -4.81633444 1 -1.24334788 -4.89853253 -4.18363052 1 -2.28981541 -3.35859367 0.09449401 6 -4.01735241 -0.78772909 -2.50960318 1 -5.21193322 -2.21184299 -3.41263074 1 -5.15667273 0.18305750 -1.08473427 1 -3.49451555 0.60105156 -3.95083450 1 0.53492721 1.44578400 -1.35350497 1 -1.11044900 0.94012125 1.48263031 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.868617D+00 0.220781D+01 0.736445D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.868617D+00 0.220781D+01 0.736445D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114119D+03 0.169107D+02 0.188157D+02 aniso 0.945566D+01 0.140118D+01 0.155903D+01 xx 0.118634D+03 0.175798D+02 0.195602D+02 yx -0.208388D+01 -0.308799D+00 -0.343585D+00 yy 0.112167D+03 0.166214D+02 0.184938D+02 zx 0.257026D+01 0.380874D+00 0.423779D+00 zy 0.186361D+01 0.276158D+00 0.307267D+00 zz 0.111557D+03 0.165311D+02 0.183933D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\04-Fe b-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O cis 4-methylcyclohexanol isomer 1\\0,1\C,-0.0068 251178,0.0064860726,0.0059227446\C,-0.005964108,-0.0140855855,1.541848 4615\C,1.4373763924,0.0031088846,2.0675397789\C,2.2423277361,1.1841877 64,1.511873365\C,2.2218663797,1.249037372,-0.0132646673\C,0.7908616335 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THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 2 hours 2 minutes 35.5 seconds. Elapsed time: 0 days 2 hours 2 minutes 40.8 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 11:23:14 2021.