Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557304/Gau-1587.inp" -scrdir="/scratch/webmo-13362/557304/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1588. 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 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C7H14O cis (1R,2S)-methylcyclohexanol isomer 2 ---------------------------------------------- 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 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 H 12 B12 5 A11 6 D10 0 H 5 B13 6 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53327 B2 1.53247 B3 1.5329 B4 1.5323 B5 1.53743 B6 1.53034 B7 1.09178 B8 1.09312 B9 1.09374 B10 1.09764 B11 1.44228 B12 0.9644 B13 1.09768 B14 1.09615 B15 1.09547 B16 1.09464 B17 1.09382 B18 1.09705 B19 1.09408 B20 1.09535 B21 1.09456 A1 111.41769 A2 111.22036 A3 112.62136 A4 112.08719 A5 112.17788 A6 111.18926 A7 110.59046 A8 111.251 A9 107.4647 A10 108.18002 A11 108.03028 A12 108.38651 A13 109.68215 A14 110.69132 A15 109.35114 A16 110.37314 A17 109.17549 A18 110.13484 A19 109.56781 A20 110.12044 D1 54.21002 D2 -54.10449 D3 -54.87255 D4 -178.7099 D5 -60.40526 D6 59.52388 D7 179.31325 D8 -60.44832 D9 69.5188 D10 60. D11 -173.22059 D12 66.11111 D13 -176.86318 D14 -66.74143 D15 176.24955 D16 65.84736 D17 -177.50294 D18 66.49916 D19 -176.57682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 estimate D2E/DX2 ! ! R2 R(1,6) 1.5374 estimate D2E/DX2 ! ! R3 R(1,21) 1.0953 estimate D2E/DX2 ! ! R4 R(1,22) 1.0946 estimate D2E/DX2 ! ! R5 R(2,3) 1.5325 estimate D2E/DX2 ! ! R6 R(2,19) 1.097 estimate D2E/DX2 ! ! R7 R(2,20) 1.0941 estimate D2E/DX2 ! ! R8 R(3,4) 1.5329 estimate D2E/DX2 ! ! R9 R(3,17) 1.0946 estimate D2E/DX2 ! ! R10 R(3,18) 1.0938 estimate D2E/DX2 ! ! R11 R(4,5) 1.5323 estimate D2E/DX2 ! ! R12 R(4,15) 1.0962 estimate D2E/DX2 ! ! R13 R(4,16) 1.0955 estimate D2E/DX2 ! ! R14 R(5,6) 1.5355 estimate D2E/DX2 ! ! R15 R(5,12) 1.4423 estimate D2E/DX2 ! ! R16 R(5,14) 1.0977 estimate D2E/DX2 ! ! R17 R(6,7) 1.5303 estimate D2E/DX2 ! ! R18 R(6,11) 1.0976 estimate D2E/DX2 ! ! R19 R(7,8) 1.0918 estimate D2E/DX2 ! ! R20 R(7,9) 1.0931 estimate D2E/DX2 ! ! R21 R(7,10) 1.0937 estimate D2E/DX2 ! ! R22 R(12,13) 0.9644 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0872 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.5678 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.1204 estimate D2E/DX2 ! ! A4 A(6,1,21) 109.1831 estimate D2E/DX2 ! ! A5 A(6,1,22) 109.1414 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.5832 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4177 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.1755 estimate D2E/DX2 ! ! A9 A(1,2,20) 110.1348 estimate D2E/DX2 ! ! A10 A(3,2,19) 109.2224 estimate D2E/DX2 ! ! A11 A(3,2,20) 110.2185 estimate D2E/DX2 ! ! A12 A(19,2,20) 106.5403 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2204 estimate D2E/DX2 ! ! A14 A(2,3,17) 109.3511 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.3731 estimate D2E/DX2 ! ! A16 A(4,3,17) 109.4155 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.7301 estimate D2E/DX2 ! ! A18 A(17,3,18) 106.6375 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.6214 estimate D2E/DX2 ! ! A20 A(3,4,15) 109.6822 estimate D2E/DX2 ! ! A21 A(3,4,16) 110.6913 estimate D2E/DX2 ! ! A22 A(5,4,15) 107.9297 estimate D2E/DX2 ! ! A23 A(5,4,16) 109.3507 estimate D2E/DX2 ! ! A24 A(15,4,16) 106.3344 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.527 estimate D2E/DX2 ! ! A26 A(4,5,12) 111.289 estimate D2E/DX2 ! ! A27 A(4,5,14) 109.0303 estimate D2E/DX2 ! ! A28 A(6,5,12) 108.18 estimate D2E/DX2 ! ! A29 A(6,5,14) 108.3865 estimate D2E/DX2 ! ! A30 A(12,5,14) 108.3333 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.3726 estimate D2E/DX2 ! ! A32 A(1,6,7) 112.1779 estimate D2E/DX2 ! ! A33 A(1,6,11) 107.4647 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.439 estimate D2E/DX2 ! ! A35 A(5,6,11) 105.1892 estimate D2E/DX2 ! ! A36 A(7,6,11) 107.756 estimate D2E/DX2 ! ! A37 A(6,7,8) 111.1893 estimate D2E/DX2 ! ! A38 A(6,7,9) 110.5905 estimate D2E/DX2 ! ! A39 A(6,7,10) 111.251 estimate D2E/DX2 ! ! A40 A(8,7,9) 107.9606 estimate D2E/DX2 ! ! A41 A(8,7,10) 107.8893 estimate D2E/DX2 ! ! A42 A(9,7,10) 107.8172 estimate D2E/DX2 ! ! A43 A(5,12,13) 108.0303 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.8725 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 65.8474 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -177.5029 estimate D2E/DX2 ! ! D4 D(21,1,2,3) 66.4992 estimate D2E/DX2 ! ! D5 D(21,1,2,19) -172.7809 estimate D2E/DX2 ! ! D6 D(21,1,2,20) -56.1312 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -176.5768 estimate D2E/DX2 ! ! D8 D(22,1,2,19) -55.8569 estimate D2E/DX2 ! ! D9 D(22,1,2,20) 60.7928 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.265 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -178.7099 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -60.4483 estimate D2E/DX2 ! ! D13 D(21,1,6,5) -67.3276 estimate D2E/DX2 ! ! D14 D(21,1,6,7) 59.6974 estimate D2E/DX2 ! ! D15 D(21,1,6,11) 177.959 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 176.5285 estimate D2E/DX2 ! ! D17 D(22,1,6,7) -56.4464 estimate D2E/DX2 ! ! D18 D(22,1,6,11) 61.8152 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.21 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -66.7414 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 176.2495 estimate D2E/DX2 ! ! D22 D(19,2,3,4) -66.4824 estimate D2E/DX2 ! ! D23 D(19,2,3,17) 172.5662 estimate D2E/DX2 ! ! D24 D(19,2,3,18) 55.5572 estimate D2E/DX2 ! ! D25 D(20,2,3,4) 176.7923 estimate D2E/DX2 ! ! D26 D(20,2,3,17) 55.8409 estimate D2E/DX2 ! ! D27 D(20,2,3,18) -61.1681 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -54.1045 estimate D2E/DX2 ! ! D29 D(2,3,4,15) 66.1111 estimate D2E/DX2 ! ! D30 D(2,3,4,16) -176.8632 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 66.8092 estimate D2E/DX2 ! ! D32 D(17,3,4,15) -172.9752 estimate D2E/DX2 ! ! D33 D(17,3,4,16) -55.9495 estimate D2E/DX2 ! ! D34 D(18,3,4,5) -176.5164 estimate D2E/DX2 ! ! D35 D(18,3,4,15) -56.3008 estimate D2E/DX2 ! ! D36 D(18,3,4,16) 60.7249 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 53.6901 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -67.2184 estimate D2E/DX2 ! ! D39 D(3,4,5,14) 173.3425 estimate D2E/DX2 ! ! D40 D(15,4,5,6) -67.5299 estimate D2E/DX2 ! ! D41 D(15,4,5,12) 171.5616 estimate D2E/DX2 ! ! D42 D(15,4,5,14) 52.1224 estimate D2E/DX2 ! ! D43 D(16,4,5,6) 177.1972 estimate D2E/DX2 ! ! D44 D(16,4,5,12) 56.2888 estimate D2E/DX2 ! ! D45 D(16,4,5,14) -63.1504 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -53.1882 estimate D2E/DX2 ! ! D47 D(4,5,6,7) 179.9292 estimate D2E/DX2 ! ! D48 D(4,5,6,11) 62.9281 estimate D2E/DX2 ! ! D49 D(12,5,6,1) 69.5188 estimate D2E/DX2 ! ! D50 D(12,5,6,7) -57.3638 estimate D2E/DX2 ! ! D51 D(12,5,6,11) -174.3649 estimate D2E/DX2 ! ! D52 D(14,5,6,1) -173.2206 estimate D2E/DX2 ! ! D53 D(14,5,6,7) 59.8968 estimate D2E/DX2 ! ! D54 D(14,5,6,11) -57.1043 estimate D2E/DX2 ! ! D55 D(4,5,12,13) -177.1481 estimate D2E/DX2 ! ! D56 D(6,5,12,13) 60.0 estimate D2E/DX2 ! ! D57 D(14,5,12,13) -57.2949 estimate D2E/DX2 ! ! D58 D(1,6,7,8) -60.4053 estimate D2E/DX2 ! ! D59 D(1,6,7,9) 59.5239 estimate D2E/DX2 ! ! D60 D(1,6,7,10) 179.3133 estimate D2E/DX2 ! ! D61 D(5,6,7,8) 66.0453 estimate D2E/DX2 ! ! D62 D(5,6,7,9) -174.0256 estimate D2E/DX2 ! ! D63 D(5,6,7,10) -54.2362 estimate D2E/DX2 ! ! D64 D(11,6,7,8) -178.4942 estimate D2E/DX2 ! ! D65 D(11,6,7,9) -58.5651 estimate D2E/DX2 ! ! D66 D(11,6,7,10) 61.2243 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 1.533273 3 6 0 1.426639 0.000000 2.092875 4 6 0 2.248325 1.159124 1.517514 5 6 0 2.248082 1.178196 -0.014672 6 6 0 0.819712 1.165145 -0.578100 7 6 0 0.795088 1.185595 -2.108103 8 1 0 1.215438 0.266849 -2.521857 9 1 0 -0.230130 1.282244 -2.474829 10 1 0 1.372340 2.026642 -2.502668 11 1 0 0.362134 2.097700 -0.223457 12 8 0 2.954424 0.041592 -0.552625 13 1 0 2.964485 0.123827 -1.513460 14 1 0 2.748690 2.091497 -0.361329 15 1 0 1.836277 2.112895 1.866929 16 1 0 3.281340 1.118574 1.879858 17 1 0 1.913231 -0.948861 1.845657 18 1 0 1.407501 0.067072 3.184472 19 1 0 -0.529323 0.890776 1.893611 20 1 0 -0.553895 -0.865090 1.909890 21 1 0 0.411557 -0.946478 -0.366856 22 1 0 -1.025928 0.061368 -0.376523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533273 0.000000 3 C 2.532869 1.532467 0.000000 4 C 2.949810 2.529581 1.532898 0.000000 5 C 2.538155 2.972902 2.550424 1.532304 0.000000 6 C 1.537429 2.547034 2.976580 2.536251 1.535533 7 C 2.545957 3.911191 4.410522 3.906110 2.548274 8 H 2.812163 4.241766 4.627263 4.263746 2.860574 9 H 2.796763 4.214497 5.025231 4.700712 3.493527 10 H 3.500563 4.720107 5.022872 4.204973 2.770724 11 H 2.140425 2.759997 3.301350 2.733061 2.108525 12 O 3.005952 3.616811 3.055246 2.456202 1.442283 13 H 3.330775 4.252774 3.922493 3.282000 1.967560 14 H 3.472782 3.939438 3.485009 2.156324 1.097679 15 H 3.364768 2.819143 2.164066 1.096154 2.140950 16 H 3.943636 3.484038 2.176350 1.095471 2.158800 17 H 2.822631 2.158327 1.094635 2.159529 2.845579 18 H 3.482301 2.170718 1.093823 2.162940 3.489368 19 H 2.158571 1.097045 2.158466 2.815810 3.382030 20 H 2.168608 1.094084 2.168958 3.479056 3.966109 21 H 1.095346 2.162334 2.824267 3.370182 2.830388 22 H 1.094561 2.168782 3.480916 3.938677 3.478129 6 7 8 9 10 6 C 0.000000 7 C 1.530338 0.000000 8 H 2.177551 1.091779 0.000000 9 H 2.171050 1.093115 1.767174 0.000000 10 H 2.179803 1.093738 1.766878 1.767148 0.000000 11 H 1.097637 2.138054 3.059867 2.466661 2.494066 12 O 2.412471 2.896720 2.636795 3.921156 3.200950 13 H 2.561112 2.487415 2.023977 3.531532 2.670985 14 H 2.150831 2.772803 3.216844 3.741008 2.546346 15 H 2.812437 4.212463 4.801539 4.879639 4.395004 16 H 3.478985 4.699975 4.936444 5.596472 4.865737 17 H 3.396970 4.630158 4.586944 5.313984 5.296614 18 H 3.963358 5.444033 5.713055 6.015493 6.015373 19 H 2.829227 4.225482 4.788511 4.396138 4.922782 20 H 3.492669 4.708432 4.904305 4.893018 5.616330 21 H 2.161056 2.779347 2.600465 3.134089 3.784738 22 H 2.159940 2.752881 3.109406 2.554744 3.759586 11 12 13 14 15 11 H 0.000000 12 O 3.325041 0.000000 13 H 3.511767 0.964400 0.000000 14 H 2.390543 2.069065 2.290349 0.000000 15 H 2.557937 3.375617 4.081210 2.407922 0.000000 16 H 3.728858 2.680250 3.550285 2.500642 1.754151 17 H 3.996082 2.795861 3.679601 3.848708 3.062797 18 H 4.102465 4.044690 4.949544 4.297649 2.470862 19 H 2.594868 4.340700 4.939943 4.155941 2.662771 20 H 3.764094 4.381136 5.007622 4.980653 3.818791 21 H 3.047954 2.734404 2.996280 3.832951 4.047146 22 H 2.469169 3.984295 4.149689 4.285953 4.175412 16 17 18 19 20 16 H 0.000000 17 H 2.479351 0.000000 18 H 2.513751 1.755081 0.000000 19 H 3.817490 3.058208 2.469027 0.000000 20 H 4.317968 2.469383 2.518047 1.756113 0.000000 21 H 4.189011 2.673994 3.825065 3.061122 2.474327 22 H 4.976092 3.820642 4.313038 2.467396 2.511737 21 22 21 H 0.000000 22 H 1.755622 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 -0.024019 1.399904 0.389109 2 6 0 1.474559 1.297674 0.081313 3 6 0 1.974853 -0.145215 0.208714 4 6 0 1.143406 -1.099176 -0.656405 5 6 0 -0.358087 -0.999786 -0.367275 6 6 0 -0.859336 0.447122 -0.481602 7 6 0 -2.358187 0.570169 -0.198338 8 1 0 -2.584320 0.328477 0.842061 9 1 0 -2.703292 1.589464 -0.390279 10 1 0 -2.938465 -0.104867 -0.833842 11 1 0 -0.692647 0.727256 -1.529718 12 8 0 -0.669430 -1.480617 0.956375 13 1 0 -1.626038 -1.439432 1.071580 14 1 0 -0.904134 -1.613897 -1.095010 15 1 0 1.299063 -0.866896 -1.716297 16 1 0 1.472249 -2.134706 -0.516417 17 1 0 1.915617 -0.458527 1.255878 18 1 0 3.028358 -0.209717 -0.078367 19 1 0 1.657892 1.654702 -0.939680 20 1 0 2.041556 1.954686 0.747550 21 1 0 -0.198230 1.168121 1.445381 22 1 0 -0.371303 2.426115 0.233066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7926170 1.9042958 1.3925536 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 417.9674496375 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= 1.29D-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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1304 907. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 1427 227. Error on total polarization charges = 0.01488 SCF Done: E(RB3LYP) = -350.522168338 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0046 ********************************************************************** 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 -- -19.12305 -10.21662 -10.16748 -10.16401 -10.15957 Alpha occ. eigenvalues -- -10.15909 -10.15828 -10.15753 -1.02272 -0.82806 Alpha occ. eigenvalues -- -0.76648 -0.73738 -0.67874 -0.60928 -0.58984 Alpha occ. eigenvalues -- -0.55520 -0.50164 -0.48332 -0.45405 -0.44211 Alpha occ. eigenvalues -- -0.41959 -0.41164 -0.39387 -0.37987 -0.37116 Alpha occ. eigenvalues -- -0.36322 -0.34576 -0.33678 -0.31928 -0.31366 Alpha occ. eigenvalues -- -0.29913 -0.27157 Alpha virt. eigenvalues -- -0.00046 0.01706 0.01999 0.02445 0.04186 Alpha virt. eigenvalues -- 0.04457 0.04819 0.05335 0.06234 0.07332 Alpha virt. eigenvalues -- 0.08046 0.08763 0.08922 0.09365 0.10089 Alpha virt. eigenvalues -- 0.10340 0.11773 0.13182 0.13621 0.13989 Alpha virt. eigenvalues -- 0.14417 0.15160 0.15681 0.16987 0.17438 Alpha virt. eigenvalues -- 0.17708 0.18230 0.18910 0.19167 0.19837 Alpha virt. eigenvalues -- 0.20107 0.20397 0.20697 0.22079 0.22580 Alpha virt. eigenvalues -- 0.23350 0.23580 0.24274 0.25893 0.26166 Alpha virt. eigenvalues -- 0.26903 0.27023 0.28092 0.28866 0.29344 Alpha virt. eigenvalues -- 0.29922 0.30624 0.31088 0.31799 0.32608 Alpha virt. eigenvalues -- 0.33217 0.35240 0.36987 0.39524 0.40672 Alpha virt. eigenvalues -- 0.41444 0.42826 0.44074 0.46972 0.47267 Alpha virt. eigenvalues -- 0.49967 0.51376 0.52509 0.53728 0.54812 Alpha virt. eigenvalues -- 0.55256 0.55715 0.56637 0.57643 0.58418 Alpha virt. eigenvalues -- 0.60079 0.60857 0.61629 0.63058 0.64401 Alpha virt. eigenvalues -- 0.65421 0.65643 0.66039 0.67453 0.67987 Alpha virt. eigenvalues -- 0.69498 0.70370 0.72179 0.72812 0.73897 Alpha virt. eigenvalues -- 0.74471 0.74862 0.75048 0.76509 0.77043 Alpha virt. eigenvalues -- 0.81581 0.83194 0.84903 0.86542 0.88056 Alpha virt. eigenvalues -- 0.91999 0.92709 0.93841 0.96624 0.97601 Alpha virt. eigenvalues -- 0.98350 1.02156 1.03689 1.06221 1.08573 Alpha virt. eigenvalues -- 1.09492 1.10489 1.12962 1.15234 1.15972 Alpha virt. eigenvalues -- 1.18421 1.20635 1.22779 1.24312 1.25275 Alpha virt. eigenvalues -- 1.27831 1.28581 1.29769 1.30592 1.33260 Alpha virt. eigenvalues -- 1.33908 1.35338 1.37197 1.37279 1.38257 Alpha virt. eigenvalues -- 1.38926 1.41001 1.42031 1.42826 1.44287 Alpha virt. eigenvalues -- 1.46613 1.49002 1.50953 1.54003 1.56222 Alpha virt. eigenvalues -- 1.56839 1.62313 1.73520 1.75265 1.76192 Alpha virt. eigenvalues -- 1.78271 1.78806 1.80406 1.83267 1.86618 Alpha virt. eigenvalues -- 1.89783 1.90530 1.94362 1.94837 1.98681 Alpha virt. eigenvalues -- 2.00639 2.04795 2.07416 2.10371 2.12634 Alpha virt. eigenvalues -- 2.13727 2.16327 2.18127 2.22427 2.23091 Alpha virt. eigenvalues -- 2.24028 2.25604 2.28070 2.29446 2.31418 Alpha virt. eigenvalues -- 2.33507 2.35175 2.35903 2.37073 2.37860 Alpha virt. eigenvalues -- 2.39062 2.41207 2.41849 2.45517 2.48561 Alpha virt. eigenvalues -- 2.52127 2.52825 2.55471 2.61297 2.62599 Alpha virt. eigenvalues -- 2.64455 2.66991 2.71777 2.73008 2.76988 Alpha virt. eigenvalues -- 2.77416 2.79018 2.84247 2.84765 2.85161 Alpha virt. eigenvalues -- 2.86753 2.88043 2.89325 2.92953 2.94552 Alpha virt. eigenvalues -- 2.99597 3.01221 3.04096 3.05224 3.16093 Alpha virt. eigenvalues -- 3.23967 3.29106 3.29544 3.31273 3.32593 Alpha virt. eigenvalues -- 3.35166 3.36515 3.37082 3.41206 3.44381 Alpha virt. eigenvalues -- 3.47764 3.48662 3.50968 3.51576 3.54110 Alpha virt. eigenvalues -- 3.55538 3.57467 3.59216 3.59659 3.61005 Alpha virt. eigenvalues -- 3.62670 3.65593 3.65685 3.68164 3.70069 Alpha virt. eigenvalues -- 3.71990 3.72470 3.74520 3.76804 3.78845 Alpha virt. eigenvalues -- 3.79810 3.80871 3.84904 3.90514 3.91647 Alpha virt. eigenvalues -- 3.98172 4.04269 4.11395 4.16266 4.23908 Alpha virt. eigenvalues -- 4.25213 4.27078 4.27947 4.29646 4.30875 Alpha virt. eigenvalues -- 4.36863 4.40017 4.45364 4.50993 4.52944 Alpha virt. eigenvalues -- 4.57919 4.58856 5.13304 5.43854 5.80542 Alpha virt. eigenvalues -- 6.92467 7.02508 7.07758 7.19148 7.37103 Alpha virt. eigenvalues -- 23.84814 23.94957 23.96499 23.99490 24.01557 Alpha virt. eigenvalues -- 24.04082 24.14111 50.02001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549478 0.028760 -0.069009 0.108346 -0.009801 -0.047154 2 C 0.028760 5.429915 0.179939 -0.043104 -0.014399 0.090292 3 C -0.069009 0.179939 5.234652 0.095683 -0.009161 -0.035643 4 C 0.108346 -0.043104 0.095683 5.447957 0.217823 -0.081582 5 C -0.009801 -0.014399 -0.009161 0.217823 4.839231 0.286467 6 C -0.047154 0.090292 -0.035643 -0.081582 0.286467 5.306977 7 C 0.024852 -0.063974 0.020720 -0.062636 0.040053 -0.057232 8 H -0.018921 -0.001221 -0.001957 -0.004144 -0.022952 -0.006418 9 H -0.023486 -0.001130 0.001292 -0.000657 0.018759 -0.044694 10 H 0.020383 -0.002033 0.001954 -0.000715 -0.016086 -0.035572 11 H -0.067067 -0.016715 0.019302 -0.018629 -0.047051 0.437440 12 O -0.024141 -0.016642 -0.023505 -0.011963 0.159979 0.088524 13 H -0.028128 0.010434 0.005769 -0.000498 0.012222 -0.004010 14 H 0.002721 -0.002137 -0.002664 -0.023541 0.436701 -0.011498 15 H 0.006087 -0.014415 -0.044767 0.434835 -0.051787 0.002558 16 H -0.007669 0.021018 -0.034519 0.405921 -0.039649 0.004976 17 H -0.002301 -0.076141 0.491820 -0.093275 0.009085 0.008417 18 H 0.017452 -0.031639 0.382018 -0.018207 0.010776 -0.002540 19 H -0.081080 0.447538 -0.048012 -0.012309 0.010229 0.012905 20 H -0.027125 0.411997 -0.034935 0.016357 -0.004418 -0.004728 21 H 0.465420 -0.061468 0.002447 0.010316 -0.011259 -0.067080 22 H 0.401094 -0.011964 0.016408 -0.008129 0.017637 -0.049488 7 8 9 10 11 12 1 C 0.024852 -0.018921 -0.023486 0.020383 -0.067067 -0.024141 2 C -0.063974 -0.001221 -0.001130 -0.002033 -0.016715 -0.016642 3 C 0.020720 -0.001957 0.001292 0.001954 0.019302 -0.023505 4 C -0.062636 -0.004144 -0.000657 -0.000715 -0.018629 -0.011963 5 C 0.040053 -0.022952 0.018759 -0.016086 -0.047051 0.159979 6 C -0.057232 -0.006418 -0.044694 -0.035572 0.437440 0.088524 7 C 5.503512 0.411774 0.429118 0.411689 -0.010812 -0.051159 8 H 0.411774 0.568005 -0.028901 -0.034865 0.008555 0.003656 9 H 0.429118 -0.028901 0.549125 -0.025468 -0.007887 -0.000772 10 H 0.411689 -0.034865 -0.025468 0.554953 -0.007784 -0.000955 11 H -0.010812 0.008555 -0.007887 -0.007784 0.631709 0.008959 12 O -0.051159 0.003656 -0.000772 -0.000955 0.008959 8.172906 13 H 0.003595 0.002552 0.000077 -0.001042 0.000221 0.277950 14 H -0.034602 0.000147 -0.000315 0.004143 -0.008200 -0.053074 15 H 0.007546 -0.000031 -0.000012 0.000017 -0.002101 0.005604 16 H -0.002711 0.000020 0.000022 -0.000018 0.000147 -0.001352 17 H 0.005609 -0.000059 0.000004 0.000002 -0.000484 -0.001223 18 H -0.000962 -0.000002 -0.000003 -0.000004 -0.000109 -0.000492 19 H 0.005140 0.000003 0.000024 -0.000011 0.000962 -0.000693 20 H -0.002197 0.000021 -0.000019 0.000020 0.000061 0.000308 21 H 0.001108 0.004132 -0.000017 -0.000405 0.008464 -0.002220 22 H -0.012813 -0.000340 0.004559 -0.000098 -0.008838 -0.001244 13 14 15 16 17 18 1 C -0.028128 0.002721 0.006087 -0.007669 -0.002301 0.017452 2 C 0.010434 -0.002137 -0.014415 0.021018 -0.076141 -0.031639 3 C 0.005769 -0.002664 -0.044767 -0.034519 0.491820 0.382018 4 C -0.000498 -0.023541 0.434835 0.405921 -0.093275 -0.018207 5 C 0.012222 0.436701 -0.051787 -0.039649 0.009085 0.010776 6 C -0.004010 -0.011498 0.002558 0.004976 0.008417 -0.002540 7 C 0.003595 -0.034602 0.007546 -0.002711 0.005609 -0.000962 8 H 0.002552 0.000147 -0.000031 0.000020 -0.000059 -0.000002 9 H 0.000077 -0.000315 -0.000012 0.000022 0.000004 -0.000003 10 H -0.001042 0.004143 0.000017 -0.000018 0.000002 -0.000004 11 H 0.000221 -0.008200 -0.002101 0.000147 -0.000484 -0.000109 12 O 0.277950 -0.053074 0.005604 -0.001352 -0.001223 -0.000492 13 H 0.439308 -0.007342 -0.000436 0.000304 -0.000028 0.000028 14 H -0.007342 0.625815 -0.007651 -0.006788 -0.000281 -0.000249 15 H -0.000436 -0.007651 0.573956 -0.035132 0.007737 -0.008066 16 H 0.000304 -0.006788 -0.035132 0.592550 -0.005798 -0.004869 17 H -0.000028 -0.000281 0.007737 -0.005798 0.590133 -0.040726 18 H 0.000028 -0.000249 -0.008066 -0.004869 -0.040726 0.607896 19 H 0.000031 -0.000266 0.001144 -0.000096 0.008022 -0.007748 20 H -0.000012 0.000130 -0.000059 -0.000383 -0.006919 -0.004646 21 H 0.000569 -0.000501 -0.000308 -0.000010 0.000646 -0.000174 22 H -0.000064 -0.000323 -0.000036 0.000135 -0.000063 -0.000400 19 20 21 22 1 C -0.081080 -0.027125 0.465420 0.401094 2 C 0.447538 0.411997 -0.061468 -0.011964 3 C -0.048012 -0.034935 0.002447 0.016408 4 C -0.012309 0.016357 0.010316 -0.008129 5 C 0.010229 -0.004418 -0.011259 0.017637 6 C 0.012905 -0.004728 -0.067080 -0.049488 7 C 0.005140 -0.002197 0.001108 -0.012813 8 H 0.000003 0.000021 0.004132 -0.000340 9 H 0.000024 -0.000019 -0.000017 0.004559 10 H -0.000011 0.000020 -0.000405 -0.000098 11 H 0.000962 0.000061 0.008464 -0.008838 12 O -0.000693 0.000308 -0.002220 -0.001244 13 H 0.000031 -0.000012 0.000569 -0.000064 14 H -0.000266 0.000130 -0.000501 -0.000323 15 H 0.001144 -0.000059 -0.000308 -0.000036 16 H -0.000096 -0.000383 -0.000010 0.000135 17 H 0.008022 -0.006919 0.000646 -0.000063 18 H -0.007748 -0.004646 -0.000174 -0.000400 19 H 0.599034 -0.039977 0.007915 -0.007608 20 H -0.039977 0.603761 -0.006801 -0.005020 21 H 0.007915 -0.006801 0.585192 -0.041886 22 H -0.007608 -0.005020 -0.041886 0.608202 Mulliken charges: 1 1 C -0.218712 2 C -0.262912 3 C -0.147833 4 C -0.357850 5 C 0.167601 6 C 0.209081 7 C -0.565617 8 H 0.120946 9 H 0.130380 10 H 0.131894 11 H 0.079860 12 O -0.528449 13 H 0.288501 14 H 0.089775 15 H 0.125317 16 H 0.113901 17 H 0.105823 18 H 0.102666 19 H 0.104850 20 H 0.104584 21 H 0.105918 22 H 0.100277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012516 2 C -0.053478 3 C 0.060656 4 C -0.118633 5 C 0.257375 6 C 0.288941 7 C -0.182398 12 O -0.239948 Electronic spatial extent (au): = 1002.2615 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0926 Y= 0.9680 Z= -1.5989 Tot= 2.1650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6298 YY= -54.7494 ZZ= -52.9400 XY= 1.2595 XZ= -1.0694 YZ= 2.0814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4766 YY= -2.6430 ZZ= -0.8336 XY= 1.2595 XZ= -1.0694 YZ= 2.0814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5414 YYY= 0.8197 ZZZ= 0.6454 XYY= -3.4946 XXY= -7.8186 XXZ= 3.7870 XZZ= -2.4543 YZZ= 0.0840 YYZ= -3.9196 XYZ= 2.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3026 YYYY= -470.4656 ZZZZ= -187.7766 XXXY= 17.1023 XXXZ= -11.5949 YYYX= 0.9564 YYYZ= 2.4068 ZZZX= -6.6638 ZZZY= -2.9638 XXYY= -190.5364 XXZZ= -147.9517 YYZZ= -112.7890 XXYZ= -6.5309 YYXZ= 0.0674 ZZXY= 6.2542 N-N= 4.179674496375D+02 E-N=-1.651278589990D+03 KE= 3.489109687525D+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 -0.000097112 0.000193277 -0.000223703 2 6 -0.000064836 0.000029675 -0.000050015 3 6 -0.000187534 -0.000153696 -0.000143203 4 6 0.005194284 -0.005294148 -0.003172315 5 6 -0.005887993 0.000618865 -0.008913570 6 6 -0.005906573 0.005814996 0.003940021 7 6 -0.000087221 0.002337292 0.001694934 8 1 -0.001749507 -0.001414526 -0.002053967 9 1 0.000912568 -0.000976688 -0.000451764 10 1 -0.000187681 0.000431566 -0.000268662 11 1 -0.001687181 0.000533614 -0.000865736 12 8 0.008979708 -0.001509051 0.009969370 13 1 0.000606573 0.000361734 0.001816831 14 1 0.000701902 -0.000014649 0.001096945 15 1 -0.000125640 -0.000511563 -0.001985235 16 1 -0.000566687 -0.000370295 -0.000500184 17 1 0.000046187 -0.000028620 0.000065937 18 1 0.000009186 0.000091981 -0.000016299 19 1 0.000031120 -0.000015890 0.000014614 20 1 -0.000002593 0.000002040 -0.000059692 21 1 0.000062551 -0.000041333 0.000090033 22 1 0.000006479 -0.000084579 0.000015659 ------------------------------------------------------------------- Cartesian Forces: Max 0.009969370 RMS 0.002698315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013194722 RMS 0.002330436 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 --- 0.00365 0.00489 0.00504 0.00594 0.01132 Eigenvalues --- 0.01842 0.01956 0.03346 0.03681 0.04040 Eigenvalues --- 0.04297 0.04577 0.04761 0.04816 0.04867 Eigenvalues --- 0.05484 0.05511 0.05556 0.05616 0.06197 Eigenvalues --- 0.06370 0.07246 0.08090 0.08125 0.08212 Eigenvalues --- 0.08321 0.08495 0.09558 0.12077 0.13051 Eigenvalues --- 0.15183 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17115 0.17514 0.20708 0.27302 0.27605 Eigenvalues --- 0.27798 0.28978 0.29067 0.29169 0.29392 Eigenvalues --- 0.33940 0.33945 0.34011 0.34111 0.34188 Eigenvalues --- 0.34202 0.34282 0.34291 0.34345 0.34374 Eigenvalues --- 0.34384 0.34455 0.34608 0.39274 0.54538 RFO step: Lambda=-4.92514755D-03 EMin= 3.64634847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04663247 RMS(Int)= 0.00149585 Iteration 2 RMS(Cart)= 0.00200743 RMS(Int)= 0.00041914 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00041913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89747 -0.00108 0.00000 -0.00076 -0.00053 2.89693 R2 2.90532 0.00054 0.00000 -0.00090 -0.00091 2.90441 R3 2.06990 0.00003 0.00000 0.00009 0.00009 2.06999 R4 2.06842 -0.00002 0.00000 -0.00005 -0.00005 2.06837 R5 2.89594 0.00064 0.00000 0.00051 0.00077 2.89671 R6 2.07312 -0.00003 0.00000 -0.00007 -0.00007 2.07304 R7 2.06752 -0.00002 0.00000 -0.00006 -0.00006 2.06746 R8 2.89676 -0.00054 0.00000 0.00089 0.00089 2.89765 R9 2.06856 0.00003 0.00000 0.00009 0.00009 2.06865 R10 2.06703 -0.00001 0.00000 -0.00003 -0.00003 2.06699 R11 2.89564 -0.00472 0.00000 -0.01867 -0.01889 2.87675 R12 2.07143 -0.00103 0.00000 -0.00298 -0.00298 2.06845 R13 2.07014 -0.00069 0.00000 -0.00198 -0.00198 2.06816 R14 2.90174 0.00683 0.00000 0.02481 0.02455 2.92629 R15 2.72552 0.00120 0.00000 0.00302 0.00302 2.72854 R16 2.07431 -0.00004 0.00000 -0.00011 -0.00011 2.07420 R17 2.89192 0.00110 0.00000 0.00368 0.00368 2.89560 R18 2.07423 0.00088 0.00000 0.00255 0.00255 2.07678 R19 2.06316 0.00129 0.00000 0.00368 0.00368 2.06685 R20 2.06569 -0.00079 0.00000 -0.00226 -0.00226 2.06343 R21 2.06686 0.00033 0.00000 0.00094 0.00094 2.06781 R22 1.82245 -0.00177 0.00000 -0.00322 -0.00322 1.81923 A1 1.95629 0.00079 0.00000 -0.00147 -0.00143 1.95486 A2 1.91232 -0.00083 0.00000 -0.00041 -0.00053 1.91179 A3 1.92196 0.00029 0.00000 0.00020 0.00030 1.92226 A4 1.90560 0.00005 0.00000 0.00014 0.00017 1.90578 A5 1.90488 -0.00046 0.00000 0.00133 0.00127 1.90615 A6 1.86023 0.00013 0.00000 0.00031 0.00032 1.86054 A7 1.94461 0.00059 0.00000 0.00106 0.00106 1.94566 A8 1.90547 -0.00066 0.00000 -0.00079 -0.00075 1.90472 A9 1.92222 0.00029 0.00000 0.00011 0.00008 1.92229 A10 1.90629 0.00008 0.00000 -0.00089 -0.00085 1.90544 A11 1.92368 -0.00043 0.00000 0.00047 0.00043 1.92410 A12 1.85948 0.00010 0.00000 -0.00003 -0.00003 1.85945 A13 1.94116 -0.00115 0.00000 0.00120 0.00125 1.94242 A14 1.90854 0.00146 0.00000 0.00194 0.00183 1.91037 A15 1.92637 -0.00073 0.00000 -0.00191 -0.00184 1.92454 A16 1.90966 -0.00018 0.00000 0.00030 0.00032 1.90998 A17 1.91515 0.00083 0.00000 -0.00139 -0.00145 1.91370 A18 1.86118 -0.00019 0.00000 -0.00017 -0.00015 1.86102 A19 1.96561 0.00209 0.00000 0.00276 0.00234 1.96795 A20 1.91431 -0.00119 0.00000 0.00264 0.00271 1.91703 A21 1.93193 0.00062 0.00000 0.00245 0.00259 1.93451 A22 1.88373 -0.00079 0.00000 -0.01489 -0.01485 1.86888 A23 1.90853 -0.00157 0.00000 -0.00004 0.00017 1.90870 A24 1.85589 0.00073 0.00000 0.00689 0.00681 1.86269 A25 1.94651 -0.00093 0.00000 -0.00618 -0.00544 1.94108 A26 1.94236 -0.01230 0.00000 -0.08276 -0.08259 1.85977 A27 1.90294 0.00180 0.00000 -0.00984 -0.01035 1.89259 A28 1.88810 0.01319 0.00000 0.09509 0.09499 1.98309 A29 1.89170 -0.00147 0.00000 0.00657 0.00592 1.89762 A30 1.89077 -0.00004 0.00000 -0.00040 -0.00369 1.88708 A31 1.94382 -0.00141 0.00000 -0.00211 -0.00249 1.94133 A32 1.95787 -0.00131 0.00000 -0.00162 -0.00154 1.95633 A33 1.87561 0.00137 0.00000 -0.00321 -0.00319 1.87242 A34 1.96243 0.00261 0.00000 0.01310 0.01337 1.97580 A35 1.83590 0.00004 0.00000 0.00792 0.00795 1.84385 A36 1.88070 -0.00125 0.00000 -0.01482 -0.01495 1.86575 A37 1.94062 0.00226 0.00000 0.01433 0.01427 1.95489 A38 1.93017 0.00027 0.00000 -0.00242 -0.00240 1.92777 A39 1.94170 0.00003 0.00000 0.00367 0.00360 1.94530 A40 1.88427 -0.00212 0.00000 -0.01944 -0.01940 1.86486 A41 1.88302 -0.00031 0.00000 0.00576 0.00562 1.88865 A42 1.88177 -0.00029 0.00000 -0.00290 -0.00290 1.87887 A43 1.88548 -0.00023 0.00000 -0.00139 -0.00139 1.88409 D1 -0.95771 -0.00016 0.00000 0.00236 0.00228 -0.95542 D2 1.14925 -0.00012 0.00000 0.00139 0.00140 1.15065 D3 -3.09801 -0.00021 0.00000 0.00096 0.00096 -3.09705 D4 1.16063 -0.00015 0.00000 0.00128 0.00119 1.16182 D5 -3.01560 -0.00010 0.00000 0.00031 0.00030 -3.01530 D6 -0.97967 -0.00020 0.00000 -0.00013 -0.00014 -0.97981 D7 -3.08185 -0.00031 0.00000 0.00153 0.00143 -3.08042 D8 -0.97489 -0.00027 0.00000 0.00056 0.00054 -0.97435 D9 1.06103 -0.00037 0.00000 0.00012 0.00010 1.06114 D10 0.94710 -0.00117 0.00000 0.00154 0.00128 0.94839 D11 -3.11908 0.00015 0.00000 0.01613 0.01601 -3.10306 D12 -1.05502 -0.00126 0.00000 -0.00497 -0.00507 -1.06009 D13 -1.17509 -0.00067 0.00000 0.00293 0.00278 -1.17231 D14 1.04192 0.00064 0.00000 0.01752 0.01751 1.05942 D15 3.10597 -0.00077 0.00000 -0.00358 -0.00358 3.10239 D16 3.08100 -0.00060 0.00000 0.00174 0.00159 3.08260 D17 -0.98518 0.00072 0.00000 0.01633 0.01632 -0.96885 D18 1.07888 -0.00069 0.00000 -0.00477 -0.00476 1.07412 D19 0.94614 -0.00061 0.00000 -0.00395 -0.00387 0.94227 D20 -1.16486 -0.00061 0.00000 -0.00638 -0.00630 -1.17116 D21 3.07613 -0.00084 0.00000 -0.00622 -0.00613 3.07000 D22 -1.16034 -0.00022 0.00000 -0.00304 -0.00304 -1.16337 D23 3.01185 -0.00023 0.00000 -0.00547 -0.00547 3.00638 D24 0.96966 -0.00045 0.00000 -0.00531 -0.00530 0.96435 D25 3.08561 -0.00014 0.00000 -0.00274 -0.00274 3.08286 D26 0.97461 -0.00015 0.00000 -0.00518 -0.00518 0.96943 D27 -1.06759 -0.00037 0.00000 -0.00502 -0.00501 -1.07259 D28 -0.94430 -0.00141 0.00000 -0.00513 -0.00492 -0.94922 D29 1.15386 -0.00187 0.00000 -0.02035 -0.02031 1.13354 D30 -3.08684 -0.00133 0.00000 -0.00887 -0.00875 -3.09559 D31 1.16604 -0.00044 0.00000 -0.00173 -0.00160 1.16444 D32 -3.01899 -0.00090 0.00000 -0.01696 -0.01699 -3.03598 D33 -0.97650 -0.00036 0.00000 -0.00547 -0.00543 -0.98193 D34 -3.08079 -0.00029 0.00000 -0.00256 -0.00243 -3.08323 D35 -0.98263 -0.00075 0.00000 -0.01778 -0.01783 -1.00046 D36 1.05985 -0.00020 0.00000 -0.00630 -0.00626 1.05359 D37 0.93707 0.00130 0.00000 0.00676 0.00679 0.94386 D38 -1.17318 -0.00640 0.00000 -0.05311 -0.05279 -1.22597 D39 3.02540 0.00007 0.00000 0.00469 0.00413 3.02953 D40 -1.17862 0.00202 0.00000 0.01189 0.01202 -1.16660 D41 2.99432 -0.00568 0.00000 -0.04798 -0.04755 2.94676 D42 0.90971 0.00079 0.00000 0.00981 0.00936 0.91907 D43 3.09267 0.00240 0.00000 0.01181 0.01189 3.10457 D44 0.98242 -0.00529 0.00000 -0.04805 -0.04769 0.93474 D45 -1.10218 0.00117 0.00000 0.00974 0.00923 -1.09295 D46 -0.92831 0.00093 0.00000 -0.00707 -0.00711 -0.93541 D47 3.14036 0.00175 0.00000 -0.01364 -0.01376 3.12660 D48 1.09830 0.00188 0.00000 -0.00740 -0.00760 1.09070 D49 1.21333 -0.00610 0.00000 -0.05010 -0.05039 1.16294 D50 -1.00119 -0.00528 0.00000 -0.05668 -0.05705 -1.05824 D51 -3.04324 -0.00515 0.00000 -0.05043 -0.05089 -3.09413 D52 -3.02327 0.00022 0.00000 0.00462 0.00519 -3.01808 D53 1.04540 0.00105 0.00000 -0.00195 -0.00147 1.04393 D54 -0.99666 0.00117 0.00000 0.00429 0.00469 -0.99196 D55 -3.09182 0.00217 0.00000 0.05047 0.04852 -3.04330 D56 1.04720 0.00231 0.00000 0.04711 0.04897 1.09617 D57 -0.99998 -0.00309 0.00000 -0.01203 -0.01194 -1.01193 D58 -1.05427 0.00124 0.00000 0.02664 0.02680 -1.02747 D59 1.03889 0.00024 0.00000 0.01000 0.01011 1.04900 D60 3.12961 0.00007 0.00000 0.00715 0.00723 3.13683 D61 1.15271 0.00038 0.00000 0.03310 0.03309 1.18580 D62 -3.03732 -0.00062 0.00000 0.01646 0.01641 -3.02091 D63 -0.94660 -0.00079 0.00000 0.01361 0.01353 -0.93307 D64 -3.11531 0.00110 0.00000 0.04089 0.04087 -3.07444 D65 -1.02215 0.00010 0.00000 0.02426 0.02418 -0.99797 D66 1.06857 -0.00006 0.00000 0.02141 0.02130 1.08987 Item Value Threshold Converged? Maximum Force 0.013195 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.306461 0.001800 NO RMS Displacement 0.046408 0.001200 NO Predicted change in Energy=-2.580117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011324 0.001403 -0.005660 2 6 0 -0.000744 -0.001531 1.527291 3 6 0 1.429520 -0.002726 2.078689 4 6 0 2.251331 1.153980 1.497414 5 6 0 2.251039 1.169795 -0.024812 6 6 0 0.807387 1.166014 -0.584978 7 6 0 0.753697 1.202686 -2.115884 8 1 0 1.131247 0.277952 -2.561491 9 1 0 -0.276105 1.321819 -2.458820 10 1 0 1.335695 2.038030 -2.516926 11 1 0 0.348065 2.097944 -0.226787 12 8 0 3.038909 0.036318 -0.448226 13 1 0 3.126657 0.077157 -1.406045 14 1 0 2.757684 2.083028 -0.362582 15 1 0 1.833509 2.109823 1.828912 16 1 0 3.283460 1.118855 1.859685 17 1 0 1.914107 -0.953147 1.833313 18 1 0 1.414916 0.068582 3.170071 19 1 0 -0.526814 0.889272 1.892179 20 1 0 -0.553225 -0.866510 1.906145 21 1 0 0.396574 -0.945114 -0.376618 22 1 0 -1.039598 0.065036 -0.375270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532990 0.000000 3 C 2.533883 1.532873 0.000000 4 C 2.950809 2.531391 1.533369 0.000000 5 C 2.546329 2.975156 2.544488 1.522309 0.000000 6 C 1.536950 2.545175 2.974581 2.534064 1.548526 7 C 2.545856 3.910504 4.416356 3.911676 2.572099 8 H 2.813222 4.251782 4.658220 4.300781 2.912740 9 H 2.798499 4.209056 5.025193 4.697647 3.511974 10 H 3.502680 4.722453 5.029231 4.211278 2.793262 11 H 2.138583 2.757943 3.301149 2.736122 2.126867 12 O 3.082370 3.625409 2.996157 2.378016 1.443879 13 H 3.437112 4.288506 3.876858 3.218046 1.966817 14 H 3.482522 3.940296 3.474794 2.139885 1.097621 15 H 3.348806 2.813055 2.165285 1.094579 2.119972 16 H 3.947634 3.485936 2.177843 1.094424 2.149376 17 H 2.828475 2.160064 1.094684 2.160215 2.841308 18 H 3.481945 2.169732 1.093806 2.162281 3.481243 19 H 2.157738 1.097006 2.158168 2.818510 3.386741 20 H 2.168393 1.094054 2.169602 3.480657 3.967245 21 H 1.095392 2.161730 2.825527 3.370210 2.834721 22 H 1.094535 2.168729 3.481817 3.939918 3.488782 6 7 8 9 10 6 C 0.000000 7 C 1.532286 0.000000 8 H 2.190922 1.093729 0.000000 9 H 2.170141 1.091920 1.755232 0.000000 10 H 2.184478 1.094237 1.772472 1.764720 0.000000 11 H 1.098986 2.129486 3.062121 2.444162 2.494742 12 O 2.504916 3.060015 2.857174 4.084644 3.344743 13 H 2.690497 2.720593 2.314526 3.773103 2.878650 14 H 2.166572 2.804467 3.277010 3.765306 2.581719 15 H 2.787575 4.189309 4.808800 4.843147 4.374847 16 H 3.479877 4.712948 4.988580 5.600106 4.877847 17 H 3.400559 4.646539 4.630634 5.328686 5.310958 18 H 3.959021 5.446533 5.742395 6.009539 6.018881 19 H 2.827187 4.219302 4.791456 4.379628 4.922275 20 H 3.491148 4.708114 4.909889 4.890653 5.618534 21 H 2.160796 2.786688 2.609464 3.150721 3.789725 22 H 2.160435 2.745886 3.088278 2.550216 3.757847 11 12 13 14 15 11 H 0.000000 12 O 3.397054 0.000000 13 H 3.632465 0.962696 0.000000 14 H 2.413489 2.067714 2.290955 0.000000 15 H 2.536255 3.307230 4.033474 2.378543 0.000000 16 H 3.732094 2.560887 3.431430 2.478818 1.756509 17 H 4.000706 2.729403 3.609050 3.840824 3.064033 18 H 4.098186 3.966165 4.885792 4.282599 2.478022 19 H 2.591586 4.349644 4.988553 4.158958 2.657983 20 H 3.761610 4.388803 5.040103 4.980865 3.815891 21 H 3.047130 2.819622 3.091619 3.839880 4.032590 22 H 2.465840 4.079260 4.291890 4.300209 4.158644 16 17 18 19 20 16 H 0.000000 17 H 2.483750 0.000000 18 H 2.512298 1.755005 0.000000 19 H 3.817323 3.058769 2.465128 0.000000 20 H 4.320184 2.469927 2.519025 1.756036 0.000000 21 H 4.194655 2.680814 3.826696 3.060238 2.473722 22 H 4.979396 3.826082 4.312087 2.466503 2.511810 21 22 21 H 0.000000 22 H 1.755845 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 -0.078154 1.405750 0.417732 2 6 0 1.418391 1.352481 0.089749 3 6 0 1.962647 -0.077541 0.182060 4 6 0 1.145984 -1.041313 -0.687094 5 6 0 -0.342870 -1.000385 -0.372351 6 6 0 -0.894648 0.443846 -0.459931 7 6 0 -2.396752 0.534816 -0.171300 8 1 0 -2.627857 0.307725 0.873335 9 1 0 -2.761708 1.545810 -0.363626 10 1 0 -2.968286 -0.150357 -0.804738 11 1 0 -0.750756 0.753239 -1.504604 12 8 0 -0.504983 -1.603744 0.929365 13 1 0 -1.448190 -1.669431 1.110556 14 1 0 -0.870002 -1.624080 -1.105773 15 1 0 1.258774 -0.775673 -1.742943 16 1 0 1.511452 -2.067306 -0.579688 17 1 0 1.932986 -0.412430 1.223839 18 1 0 3.011973 -0.104189 -0.125539 19 1 0 1.577532 1.733654 -0.926521 20 1 0 1.974875 2.013372 0.760944 21 1 0 -0.231528 1.149689 1.471674 22 1 0 -0.456999 2.424012 0.284974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7000552 1.9274890 1.3792250 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 416.7954146502 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= 1.27D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999690 -0.012743 -0.008806 -0.019472 Ang= -2.85 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= 6465072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 294 254. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 934 715. Error on total polarization charges = 0.01485 SCF Done: E(RB3LYP) = -350.523812685 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000369173 0.000108625 -0.000009319 2 6 0.000150729 0.000021540 0.000208409 3 6 -0.000146820 0.000157307 0.000097916 4 6 -0.000620714 0.000885675 0.002147760 5 6 -0.000040758 0.001063299 -0.000107720 6 6 0.001124389 -0.000963263 -0.000145155 7 6 0.001311312 -0.000121468 0.000650200 8 1 0.000693907 -0.000345515 0.000146099 9 1 -0.000492110 0.000113982 -0.000052106 10 1 0.000064614 -0.000356571 0.000079526 11 1 0.001754578 -0.000175504 0.000594423 12 8 -0.003306103 0.001031256 -0.001558924 13 1 0.000647005 -0.000943629 -0.001847726 14 1 -0.000671773 -0.000112451 -0.001077137 15 1 -0.000516250 0.000022071 0.001617360 16 1 -0.000408210 -0.000232834 -0.000604398 17 1 -0.000042009 0.000163774 -0.000016297 18 1 0.000005871 -0.000004552 0.000070987 19 1 -0.000022280 -0.000006590 0.000000783 20 1 0.000005852 -0.000037732 -0.000017535 21 1 0.000118050 -0.000174998 -0.000129428 22 1 0.000021547 -0.000092423 -0.000047718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306103 RMS 0.000782353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004836460 RMS 0.000842882 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= -1.64D-03 DEPred=-2.58D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5331D-01 Trust test= 6.37D-01 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00491 0.00506 0.00597 0.01137 Eigenvalues --- 0.01840 0.01965 0.03328 0.03683 0.04035 Eigenvalues --- 0.04320 0.04656 0.04757 0.04813 0.04870 Eigenvalues --- 0.05384 0.05537 0.05563 0.05599 0.06157 Eigenvalues --- 0.06381 0.07549 0.08101 0.08136 0.08199 Eigenvalues --- 0.08375 0.08522 0.10054 0.12089 0.12991 Eigenvalues --- 0.15061 0.15902 0.16000 0.16000 0.16049 Eigenvalues --- 0.17487 0.18810 0.20771 0.27417 0.27697 Eigenvalues --- 0.28077 0.28977 0.29130 0.29380 0.30938 Eigenvalues --- 0.33940 0.33976 0.34011 0.34145 0.34196 Eigenvalues --- 0.34218 0.34285 0.34291 0.34345 0.34375 Eigenvalues --- 0.34391 0.34492 0.34592 0.39299 0.54714 RFO step: Lambda=-1.39943248D-04 EMin= 3.67395600D-03 Quartic linear search produced a step of -0.24385. Iteration 1 RMS(Cart)= 0.01483343 RMS(Int)= 0.00012649 Iteration 2 RMS(Cart)= 0.00013184 RMS(Int)= 0.00008699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89693 0.00044 0.00013 -0.00021 -0.00013 2.89680 R2 2.90441 -0.00026 0.00022 -0.00003 0.00020 2.90462 R3 2.06999 0.00024 -0.00002 0.00056 0.00054 2.07053 R4 2.06837 -0.00001 0.00001 -0.00004 -0.00002 2.06835 R5 2.89671 -0.00039 -0.00019 -0.00098 -0.00122 2.89549 R6 2.07304 0.00000 0.00002 -0.00001 0.00001 2.07305 R7 2.06746 0.00002 0.00001 0.00004 0.00005 2.06751 R8 2.89765 -0.00001 -0.00022 -0.00069 -0.00092 2.89673 R9 2.06865 -0.00016 -0.00002 -0.00032 -0.00035 2.06831 R10 2.06699 0.00007 0.00001 0.00015 0.00016 2.06715 R11 2.87675 0.00305 0.00461 0.00396 0.00861 2.88536 R12 2.06845 0.00071 0.00073 0.00076 0.00149 2.06994 R13 2.06816 -0.00058 0.00048 -0.00182 -0.00134 2.06682 R14 2.92629 -0.00484 -0.00599 -0.00578 -0.01170 2.91459 R15 2.72854 -0.00053 -0.00074 -0.00019 -0.00093 2.72761 R16 2.07420 -0.00007 0.00003 -0.00019 -0.00016 2.07404 R17 2.89560 -0.00089 -0.00090 -0.00130 -0.00219 2.89341 R18 2.07678 -0.00069 -0.00062 -0.00084 -0.00146 2.07532 R19 2.06685 0.00047 -0.00090 0.00204 0.00114 2.06799 R20 2.06343 0.00049 0.00055 0.00046 0.00101 2.06444 R21 2.06781 -0.00026 -0.00023 -0.00032 -0.00055 2.06725 R22 1.81923 0.00185 0.00078 0.00169 0.00248 1.82171 A1 1.95486 0.00009 0.00035 0.00188 0.00223 1.95709 A2 1.91179 0.00010 0.00013 -0.00096 -0.00081 1.91098 A3 1.92226 -0.00010 -0.00007 0.00049 0.00040 1.92266 A4 1.90578 -0.00019 -0.00004 -0.00131 -0.00135 1.90443 A5 1.90615 0.00011 -0.00031 0.00047 0.00016 1.90631 A6 1.86054 -0.00001 -0.00008 -0.00072 -0.00080 1.85974 A7 1.94566 -0.00059 -0.00026 -0.00130 -0.00156 1.94410 A8 1.90472 0.00039 0.00018 0.00052 0.00070 1.90541 A9 1.92229 -0.00006 -0.00002 -0.00022 -0.00023 1.92207 A10 1.90544 0.00009 0.00021 0.00073 0.00094 1.90638 A11 1.92410 0.00028 -0.00010 0.00001 -0.00009 1.92401 A12 1.85945 -0.00009 0.00001 0.00035 0.00036 1.85980 A13 1.94242 0.00009 -0.00031 -0.00109 -0.00140 1.94101 A14 1.91037 -0.00045 -0.00045 0.00033 -0.00009 1.91028 A15 1.92454 0.00041 0.00045 0.00039 0.00082 1.92536 A16 1.90998 0.00016 -0.00008 -0.00026 -0.00035 1.90963 A17 1.91370 -0.00024 0.00035 0.00031 0.00069 1.91438 A18 1.86102 0.00003 0.00004 0.00037 0.00041 1.86143 A19 1.96795 -0.00050 -0.00057 0.00143 0.00094 1.96889 A20 1.91703 -0.00048 -0.00066 -0.00476 -0.00545 1.91157 A21 1.93451 0.00003 -0.00063 -0.00106 -0.00173 1.93278 A22 1.86888 0.00102 0.00362 0.00710 0.01073 1.87961 A23 1.90870 0.00001 -0.00004 -0.00464 -0.00472 1.90398 A24 1.86269 -0.00003 -0.00166 0.00224 0.00060 1.86329 A25 1.94108 0.00008 0.00133 0.00115 0.00232 1.94339 A26 1.85977 0.00252 0.02014 -0.01041 0.00966 1.86943 A27 1.89259 0.00040 0.00252 0.00681 0.00944 1.90203 A28 1.98309 -0.00314 -0.02316 0.00370 -0.01944 1.96365 A29 1.89762 -0.00005 -0.00144 -0.00248 -0.00382 1.89380 A30 1.88708 0.00035 0.00090 0.00150 0.00303 1.89011 A31 1.94133 0.00089 0.00061 0.00048 0.00115 1.94248 A32 1.95633 0.00052 0.00038 -0.00176 -0.00147 1.95487 A33 1.87242 -0.00022 0.00078 0.00848 0.00923 1.88165 A34 1.97580 -0.00181 -0.00326 -0.00911 -0.01244 1.96336 A35 1.84385 -0.00033 -0.00194 -0.00379 -0.00571 1.83814 A36 1.86575 0.00098 0.00364 0.00697 0.01060 1.87635 A37 1.95489 -0.00058 -0.00348 0.00053 -0.00294 1.95196 A38 1.92777 0.00005 0.00058 0.00073 0.00131 1.92908 A39 1.94530 0.00006 -0.00088 0.00070 -0.00016 1.94513 A40 1.86486 0.00041 0.00473 -0.00226 0.00247 1.86733 A41 1.88865 0.00000 -0.00137 -0.00055 -0.00190 1.88675 A42 1.87887 0.00009 0.00071 0.00073 0.00143 1.88030 A43 1.88409 0.00203 0.00034 0.00922 0.00956 1.89365 D1 -0.95542 0.00013 -0.00056 -0.00170 -0.00226 -0.95768 D2 1.15065 0.00013 -0.00034 -0.00127 -0.00162 1.14903 D3 -3.09705 0.00022 -0.00023 -0.00066 -0.00091 -3.09796 D4 1.16182 0.00001 -0.00029 -0.00277 -0.00305 1.15877 D5 -3.01530 0.00001 -0.00007 -0.00234 -0.00241 -3.01771 D6 -0.97981 0.00010 0.00003 -0.00174 -0.00170 -0.98152 D7 -3.08042 -0.00000 -0.00035 -0.00393 -0.00427 -3.08469 D8 -0.97435 -0.00000 -0.00013 -0.00350 -0.00363 -0.97798 D9 1.06114 0.00009 -0.00003 -0.00290 -0.00292 1.05822 D10 0.94839 0.00050 -0.00031 -0.00117 -0.00142 0.94697 D11 -3.10306 -0.00078 -0.00390 -0.01447 -0.01836 -3.12142 D12 -1.06009 0.00056 0.00124 -0.00177 -0.00052 -1.06062 D13 -1.17231 0.00045 -0.00068 -0.00029 -0.00093 -1.17324 D14 1.05942 -0.00084 -0.00427 -0.01359 -0.01787 1.04155 D15 3.10239 0.00051 0.00087 -0.00089 -0.00003 3.10236 D16 3.08260 0.00051 -0.00039 0.00104 0.00070 3.08329 D17 -0.96885 -0.00077 -0.00398 -0.01226 -0.01625 -0.98510 D18 1.07412 0.00057 0.00116 0.00044 0.00159 1.07571 D19 0.94227 0.00030 0.00094 0.00145 0.00236 0.94464 D20 -1.17116 0.00034 0.00154 0.00225 0.00377 -1.16739 D21 3.07000 0.00034 0.00150 0.00137 0.00285 3.07285 D22 -1.16337 0.00012 0.00074 0.00113 0.00187 -1.16151 D23 3.00638 0.00016 0.00133 0.00194 0.00327 3.00965 D24 0.96435 0.00016 0.00129 0.00106 0.00235 0.96670 D25 3.08286 0.00001 0.00067 0.00027 0.00093 3.08380 D26 0.96943 0.00006 0.00126 0.00108 0.00234 0.97177 D27 -1.07259 0.00005 0.00122 0.00020 0.00142 -1.07117 D28 -0.94922 0.00029 0.00120 0.00076 0.00192 -0.94730 D29 1.13354 0.00092 0.00495 0.00741 0.01235 1.14589 D30 -3.09559 0.00061 0.00213 0.00657 0.00868 -3.08691 D31 1.16444 -0.00011 0.00039 0.00030 0.00066 1.16510 D32 -3.03598 0.00053 0.00414 0.00695 0.01109 -3.02489 D33 -0.98193 0.00021 0.00132 0.00610 0.00742 -0.97451 D34 -3.08323 -0.00013 0.00059 0.00078 0.00135 -3.08187 D35 -1.00046 0.00051 0.00435 0.00743 0.01178 -0.98868 D36 1.05359 0.00020 0.00153 0.00659 0.00811 1.06170 D37 0.94386 -0.00047 -0.00166 -0.00338 -0.00505 0.93881 D38 -1.22597 0.00168 0.01287 -0.00169 0.01115 -1.21482 D39 3.02953 -0.00023 -0.00101 -0.00142 -0.00231 3.02722 D40 -1.16660 -0.00025 -0.00293 -0.00310 -0.00609 -1.17269 D41 2.94676 0.00190 0.01160 -0.00141 0.01011 2.95687 D42 0.91907 -0.00001 -0.00228 -0.00114 -0.00335 0.91572 D43 3.10457 -0.00078 -0.00290 -0.00718 -0.01011 3.09446 D44 0.93474 0.00137 0.01163 -0.00549 0.00610 0.94083 D45 -1.09295 -0.00054 -0.00225 -0.00522 -0.00737 -1.10032 D46 -0.93541 0.00013 0.00173 0.00525 0.00699 -0.92843 D47 3.12660 0.00015 0.00336 0.01465 0.01802 -3.13857 D48 1.09070 0.00012 0.00185 0.01338 0.01524 1.10594 D49 1.16294 0.00125 0.01229 -0.00482 0.00755 1.17049 D50 -1.05824 0.00127 0.01391 0.00458 0.01859 -1.03965 D51 -3.09413 0.00124 0.01241 0.00331 0.01580 -3.07833 D52 -3.01808 -0.00038 -0.00127 -0.00226 -0.00363 -3.02171 D53 1.04393 -0.00036 0.00036 0.00714 0.00741 1.05134 D54 -0.99196 -0.00038 -0.00114 0.00587 0.00463 -0.98734 D55 -3.04330 -0.00076 -0.01183 -0.00197 -0.01336 -3.05666 D56 1.09617 -0.00066 -0.01194 0.00164 -0.01073 1.08545 D57 -1.01193 0.00116 0.00291 0.00135 0.00425 -1.00768 D58 -1.02747 -0.00007 -0.00653 0.00172 -0.00486 -1.03234 D59 1.04900 0.00010 -0.00246 -0.00030 -0.00280 1.04620 D60 3.13683 0.00030 -0.00176 0.00156 -0.00023 3.13660 D61 1.18580 0.00009 -0.00807 -0.00663 -0.01466 1.17114 D62 -3.02091 0.00027 -0.00400 -0.00865 -0.01259 -3.03351 D63 -0.93307 0.00046 -0.00330 -0.00679 -0.01003 -0.94311 D64 -3.07444 -0.00068 -0.00997 -0.01186 -0.02186 -3.09629 D65 -0.99797 -0.00051 -0.00590 -0.01388 -0.01979 -1.01776 D66 1.08987 -0.00032 -0.00520 -0.01203 -0.01723 1.07264 Item Value Threshold Converged? Maximum Force 0.004836 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.071580 0.001800 NO RMS Displacement 0.014873 0.001200 NO Predicted change in Energy=-2.331692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011769 0.006798 -0.002143 2 6 0 -0.000926 -0.000421 1.530724 3 6 0 1.429686 -0.004925 2.079395 4 6 0 2.248981 1.154623 1.501518 5 6 0 2.243410 1.180220 -0.025124 6 6 0 0.804962 1.172898 -0.581541 7 6 0 0.768848 1.193926 -2.112096 8 1 0 1.164185 0.268192 -2.541383 9 1 0 -0.258122 1.298524 -2.469655 10 1 0 1.348520 2.029875 -2.514445 11 1 0 0.352187 2.108699 -0.227508 12 8 0 3.014414 0.044664 -0.471709 13 1 0 3.088778 0.084055 -1.432036 14 1 0 2.745165 2.093916 -0.368613 15 1 0 1.834516 2.106069 1.851945 16 1 0 3.283193 1.111966 1.854787 17 1 0 1.913781 -0.953594 1.827188 18 1 0 1.417883 0.060426 3.171266 19 1 0 -0.526260 0.889462 1.898911 20 1 0 -0.553316 -0.866604 1.907029 21 1 0 0.398003 -0.938459 -0.375086 22 1 0 -1.040131 0.068356 -0.371820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532922 0.000000 3 C 2.531942 1.532225 0.000000 4 C 2.947794 2.529241 1.532885 0.000000 5 C 2.542299 2.975168 2.548669 1.526867 0.000000 6 C 1.537056 2.547116 2.976261 2.534692 1.542332 7 C 2.543726 3.910135 4.409371 3.905194 2.555381 8 H 2.810504 4.244018 4.636450 4.278737 2.885841 9 H 2.796045 4.213840 5.024095 4.698562 3.499627 10 H 3.500698 4.722975 5.024974 4.207713 2.778391 11 H 2.145051 2.768476 3.309111 2.738178 2.116545 12 O 3.062632 3.619952 3.003657 2.389879 1.443389 13 H 3.415254 4.281514 3.884669 3.233746 1.973734 14 H 3.477219 3.941414 3.482579 2.150781 1.097535 15 H 3.354601 2.812353 2.161461 1.095367 2.132552 16 H 3.940350 3.482508 2.175633 1.093715 2.149389 17 H 2.824278 2.159290 1.094500 2.159398 2.844798 18 H 3.480991 2.169815 1.093888 2.162417 3.486021 19 H 2.158194 1.097009 2.158292 2.816059 3.384896 20 H 2.168188 1.094080 2.168986 3.478888 3.967919 21 H 1.095678 2.161290 2.821407 3.365821 2.831396 22 H 1.094523 2.168952 3.480493 3.937973 3.483975 6 7 8 9 10 6 C 0.000000 7 C 1.531125 0.000000 8 H 2.188267 1.094331 0.000000 9 H 2.170461 1.092454 1.757750 0.000000 10 H 2.183112 1.093944 1.771505 1.765836 0.000000 11 H 1.098211 2.135905 3.066076 2.460911 2.495790 12 O 2.483275 3.009026 2.785115 4.034036 3.299853 13 H 2.669221 2.660145 2.229039 3.708548 2.826008 14 H 2.158241 2.784878 3.248645 3.750568 2.561116 15 H 2.802257 4.204910 4.809206 4.869033 4.394013 16 H 3.475779 4.697319 4.952621 5.592541 4.865768 17 H 3.399033 4.630407 4.597724 5.315267 5.298149 18 H 3.961922 5.442424 5.722052 6.013474 6.017544 19 H 2.829334 4.225894 4.791637 4.395862 4.928798 20 H 3.492487 4.706088 4.901626 4.891859 5.617472 21 H 2.160108 2.775210 2.595358 3.133977 3.780389 22 H 2.160640 2.750977 3.099346 2.554557 3.760857 11 12 13 14 15 11 H 0.000000 12 O 3.377474 0.000000 13 H 3.610956 0.964007 0.000000 14 H 2.397180 2.069434 2.299670 0.000000 15 H 2.553709 3.322787 4.055397 2.400063 0.000000 16 H 3.730982 2.573705 3.449290 2.489419 1.756961 17 H 4.004747 2.737305 3.616611 3.847084 3.060790 18 H 4.108868 3.977490 4.897228 4.292726 2.469584 19 H 2.603818 4.343949 4.981203 4.158677 2.656238 20 H 3.772083 4.383777 5.031695 4.982288 3.813340 21 H 3.051074 2.796690 3.066423 3.834646 4.036383 22 H 2.474343 4.055845 4.262886 4.293177 4.166653 16 17 18 19 20 16 H 0.000000 17 H 2.478425 0.000000 18 H 2.513610 1.755192 0.000000 19 H 3.816200 3.058725 2.466957 0.000000 20 H 4.316974 2.469921 2.518592 1.756293 0.000000 21 H 4.183407 2.673542 3.822897 3.060493 2.473504 22 H 4.973734 3.821730 4.312233 2.468704 2.510835 21 22 21 H 0.000000 22 H 1.755539 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 -0.058104 1.406225 0.405612 2 6 0 1.439586 1.332688 0.087229 3 6 0 1.963551 -0.103258 0.193222 4 6 0 1.140457 -1.059654 -0.677157 5 6 0 -0.355195 -0.994294 -0.377030 6 6 0 -0.884083 0.451460 -0.471158 7 6 0 -2.382294 0.547838 -0.170456 8 1 0 -2.603733 0.311452 0.874841 9 1 0 -2.745000 1.562188 -0.352101 10 1 0 -2.961670 -0.131397 -0.802656 11 1 0 -0.737780 0.746260 -1.518896 12 8 0 -0.551250 -1.570282 0.931852 13 1 0 -1.497824 -1.609549 1.110076 14 1 0 -0.893320 -1.610440 -1.108719 15 1 0 1.279506 -0.804867 -1.733366 16 1 0 1.485459 -2.090108 -0.553260 17 1 0 1.919158 -0.431356 1.236444 18 1 0 3.015226 -0.146728 -0.104571 19 1 0 1.610316 1.705366 -0.930313 20 1 0 1.999868 1.990503 0.758329 21 1 0 -0.220434 1.156102 1.459935 22 1 0 -0.423279 2.428797 0.267870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7280867 1.9245296 1.3846833 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 417.2721292502 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999970 0.003033 0.002083 0.006846 Ang= 0.89 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= 6429888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 1440 235. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1405 737. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524072096 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000087755 0.000237147 -0.000031766 2 6 -0.000043627 -0.000045793 0.000055773 3 6 -0.000076991 -0.000103665 -0.000211590 4 6 0.000669258 0.000384280 0.000401887 5 6 -0.000548370 -0.000213995 -0.000194848 6 6 0.000459024 -0.000602242 -0.000085618 7 6 -0.000008163 0.000325881 0.000111328 8 1 -0.000050134 -0.000046029 0.000113722 9 1 -0.000056512 -0.000007115 -0.000213544 10 1 0.000002274 -0.000062336 -0.000023661 11 1 0.000082707 -0.000167750 -0.000003196 12 8 -0.000379857 0.000369837 0.000156744 13 1 0.000106927 -0.000020488 -0.000023163 14 1 -0.000019623 -0.000083776 0.000017320 15 1 -0.000051128 -0.000046459 0.000106557 16 1 0.000016367 -0.000024495 -0.000117016 17 1 -0.000087383 -0.000014316 0.000038655 18 1 0.000079071 0.000079568 -0.000018030 19 1 -0.000003530 -0.000006488 0.000030081 20 1 -0.000045336 0.000007030 -0.000037288 21 1 0.000062190 0.000072310 -0.000050284 22 1 -0.000019410 -0.000031107 -0.000022063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669258 RMS 0.000193723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466707 RMS 0.000106612 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= -2.59D-04 DEPred=-2.33D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 8.4853D-01 2.5115D-01 Trust test= 1.11D+00 RLast= 8.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00364 0.00489 0.00501 0.00592 0.01137 Eigenvalues --- 0.01850 0.01959 0.03435 0.03661 0.04041 Eigenvalues --- 0.04302 0.04644 0.04770 0.04812 0.04862 Eigenvalues --- 0.05390 0.05522 0.05552 0.05612 0.06152 Eigenvalues --- 0.06359 0.07556 0.08088 0.08121 0.08216 Eigenvalues --- 0.08352 0.08501 0.10049 0.12039 0.12932 Eigenvalues --- 0.15041 0.15839 0.15993 0.16000 0.16076 Eigenvalues --- 0.17411 0.18674 0.20730 0.27232 0.27692 Eigenvalues --- 0.27948 0.28975 0.29136 0.29368 0.30453 Eigenvalues --- 0.33919 0.33945 0.34011 0.34139 0.34190 Eigenvalues --- 0.34224 0.34281 0.34292 0.34345 0.34376 Eigenvalues --- 0.34386 0.34449 0.34610 0.39270 0.54742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.16687329D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96831 0.03169 Iteration 1 RMS(Cart)= 0.00230571 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 0.00010 0.00000 0.00026 0.00027 2.89707 R2 2.90462 -0.00025 -0.00001 -0.00098 -0.00098 2.90363 R3 2.07053 -0.00002 -0.00002 -0.00003 -0.00005 2.07048 R4 2.06835 0.00002 0.00000 0.00007 0.00007 2.06842 R5 2.89549 0.00017 0.00004 0.00048 0.00052 2.89601 R6 2.07305 0.00000 -0.00000 0.00001 0.00001 2.07306 R7 2.06751 0.00001 -0.00000 0.00002 0.00002 2.06753 R8 2.89673 0.00014 0.00003 0.00053 0.00056 2.89729 R9 2.06831 -0.00003 0.00001 -0.00012 -0.00011 2.06820 R10 2.06715 -0.00001 -0.00000 -0.00004 -0.00004 2.06711 R11 2.88536 0.00014 -0.00027 0.00096 0.00069 2.88605 R12 2.06994 0.00001 -0.00005 0.00011 0.00006 2.07001 R13 2.06682 -0.00002 0.00004 -0.00015 -0.00010 2.06672 R14 2.91459 -0.00039 0.00037 -0.00183 -0.00145 2.91313 R15 2.72761 -0.00047 0.00003 -0.00125 -0.00122 2.72639 R16 2.07404 -0.00008 0.00001 -0.00026 -0.00026 2.07379 R17 2.89341 0.00002 0.00007 -0.00004 0.00003 2.89344 R18 2.07532 -0.00018 0.00005 -0.00060 -0.00055 2.07476 R19 2.06799 -0.00002 -0.00004 0.00000 -0.00004 2.06795 R20 2.06444 0.00012 -0.00003 0.00040 0.00037 2.06481 R21 2.06725 -0.00004 0.00002 -0.00013 -0.00011 2.06714 R22 1.82171 0.00003 -0.00008 0.00017 0.00009 1.82180 A1 1.95709 0.00005 -0.00007 -0.00013 -0.00020 1.95688 A2 1.91098 -0.00001 0.00003 0.00014 0.00017 1.91114 A3 1.92266 0.00003 -0.00001 0.00063 0.00062 1.92328 A4 1.90443 -0.00010 0.00004 -0.00129 -0.00125 1.90318 A5 1.90631 0.00001 -0.00001 0.00060 0.00060 1.90691 A6 1.85974 0.00001 0.00003 0.00004 0.00007 1.85981 A7 1.94410 -0.00012 0.00005 -0.00001 0.00004 1.94414 A8 1.90541 0.00009 -0.00002 0.00034 0.00031 1.90573 A9 1.92207 -0.00004 0.00001 -0.00054 -0.00053 1.92154 A10 1.90638 0.00002 -0.00003 0.00004 0.00001 1.90639 A11 1.92401 0.00008 0.00000 0.00034 0.00034 1.92435 A12 1.85980 -0.00003 -0.00001 -0.00018 -0.00019 1.85962 A13 1.94101 0.00012 0.00004 0.00096 0.00100 1.94201 A14 1.91028 -0.00015 0.00000 -0.00060 -0.00060 1.90968 A15 1.92536 0.00009 -0.00003 0.00032 0.00030 1.92565 A16 1.90963 0.00009 0.00001 0.00074 0.00075 1.91039 A17 1.91438 -0.00017 -0.00002 -0.00132 -0.00135 1.91304 A18 1.86143 0.00002 -0.00001 -0.00014 -0.00015 1.86128 A19 1.96889 -0.00036 -0.00003 -0.00182 -0.00185 1.96704 A20 1.91157 -0.00002 0.00017 -0.00078 -0.00061 1.91096 A21 1.93278 0.00020 0.00005 0.00078 0.00083 1.93362 A22 1.87961 0.00018 -0.00034 0.00192 0.00158 1.88119 A23 1.90398 0.00006 0.00015 -0.00074 -0.00059 1.90339 A24 1.86329 -0.00003 -0.00002 0.00082 0.00080 1.86409 A25 1.94339 0.00035 -0.00007 0.00311 0.00303 1.94642 A26 1.86943 -0.00012 -0.00031 -0.00095 -0.00125 1.86818 A27 1.90203 -0.00013 -0.00030 -0.00006 -0.00036 1.90167 A28 1.96365 -0.00012 0.00062 -0.00142 -0.00081 1.96285 A29 1.89380 -0.00005 0.00012 -0.00025 -0.00013 1.89367 A30 1.89011 0.00007 -0.00010 -0.00048 -0.00057 1.88954 A31 1.94248 0.00003 -0.00004 0.00097 0.00093 1.94341 A32 1.95487 0.00004 0.00005 0.00102 0.00107 1.95594 A33 1.88165 -0.00002 -0.00029 -0.00044 -0.00073 1.88092 A34 1.96336 -0.00001 0.00039 -0.00044 -0.00005 1.96331 A35 1.83814 -0.00006 0.00018 -0.00152 -0.00134 1.83680 A36 1.87635 0.00001 -0.00034 0.00021 -0.00013 1.87623 A37 1.95196 -0.00023 0.00009 -0.00193 -0.00184 1.95012 A38 1.92908 0.00029 -0.00004 0.00216 0.00212 1.93119 A39 1.94513 0.00005 0.00001 0.00044 0.00044 1.94557 A40 1.86733 -0.00006 -0.00008 -0.00056 -0.00064 1.86669 A41 1.88675 0.00005 0.00006 -0.00016 -0.00010 1.88665 A42 1.88030 -0.00011 -0.00005 0.00004 -0.00000 1.88029 A43 1.89365 0.00013 -0.00030 0.00133 0.00102 1.89468 D1 -0.95768 0.00004 0.00007 0.00011 0.00018 -0.95750 D2 1.14903 0.00006 0.00005 0.00038 0.00043 1.14947 D3 -3.09796 0.00005 0.00003 0.00006 0.00009 -3.09787 D4 1.15877 -0.00005 0.00010 -0.00152 -0.00142 1.15735 D5 -3.01771 -0.00004 0.00008 -0.00124 -0.00117 -3.01888 D6 -0.98152 -0.00004 0.00005 -0.00157 -0.00151 -0.98303 D7 -3.08469 -0.00003 0.00014 -0.00102 -0.00088 -3.08557 D8 -0.97798 -0.00002 0.00012 -0.00074 -0.00063 -0.97860 D9 1.05822 -0.00002 0.00009 -0.00107 -0.00097 1.05724 D10 0.94697 -0.00012 0.00004 -0.00246 -0.00241 0.94455 D11 -3.12142 -0.00007 0.00058 -0.00147 -0.00089 -3.12231 D12 -1.06062 -0.00005 0.00002 -0.00090 -0.00088 -1.06150 D13 -1.17324 -0.00007 0.00003 -0.00166 -0.00163 -1.17487 D14 1.04155 -0.00002 0.00057 -0.00067 -0.00010 1.04145 D15 3.10236 -0.00000 0.00000 -0.00010 -0.00010 3.10226 D16 3.08329 -0.00004 -0.00002 -0.00132 -0.00135 3.08195 D17 -0.98510 0.00002 0.00051 -0.00034 0.00018 -0.98492 D18 1.07571 0.00003 -0.00005 0.00023 0.00018 1.07589 D19 0.94464 0.00012 -0.00007 0.00145 0.00138 0.94601 D20 -1.16739 0.00003 -0.00012 0.00030 0.00018 -1.16721 D21 3.07285 0.00005 -0.00009 0.00064 0.00055 3.07340 D22 -1.16151 0.00007 -0.00006 0.00101 0.00095 -1.16056 D23 3.00965 -0.00002 -0.00010 -0.00014 -0.00024 3.00941 D24 0.96670 -0.00001 -0.00007 0.00020 0.00012 0.96683 D25 3.08380 0.00005 -0.00003 0.00100 0.00097 3.08477 D26 0.97177 -0.00004 -0.00007 -0.00015 -0.00022 0.97155 D27 -1.07117 -0.00003 -0.00004 0.00019 0.00015 -1.07103 D28 -0.94730 0.00007 -0.00006 0.00172 0.00166 -0.94565 D29 1.14589 0.00005 -0.00039 0.00242 0.00203 1.14792 D30 -3.08691 0.00011 -0.00028 0.00341 0.00314 -3.08377 D31 1.16510 0.00002 -0.00002 0.00208 0.00206 1.16716 D32 -3.02489 0.00000 -0.00035 0.00279 0.00243 -3.02245 D33 -0.97451 0.00006 -0.00024 0.00378 0.00354 -0.97097 D34 -3.08187 -0.00000 -0.00004 0.00158 0.00154 -3.08034 D35 -0.98868 -0.00002 -0.00037 0.00228 0.00191 -0.98677 D36 1.06170 0.00004 -0.00026 0.00328 0.00302 1.06472 D37 0.93881 -0.00011 0.00016 -0.00344 -0.00328 0.93553 D38 -1.21482 -0.00009 -0.00035 -0.00298 -0.00334 -1.21815 D39 3.02722 -0.00003 0.00007 -0.00187 -0.00180 3.02542 D40 -1.17269 0.00002 0.00019 -0.00264 -0.00244 -1.17513 D41 2.95687 0.00004 -0.00032 -0.00218 -0.00250 2.95438 D42 0.91572 0.00010 0.00011 -0.00107 -0.00096 0.91476 D43 3.09446 -0.00007 0.00032 -0.00425 -0.00393 3.09053 D44 0.94083 -0.00005 -0.00019 -0.00379 -0.00398 0.93685 D45 -1.10032 0.00001 0.00023 -0.00268 -0.00244 -1.10276 D46 -0.92843 0.00002 -0.00022 0.00280 0.00258 -0.92585 D47 -3.13857 -0.00006 -0.00057 0.00100 0.00043 -3.13814 D48 1.10594 -0.00002 -0.00048 0.00190 0.00142 1.10736 D49 1.17049 0.00002 -0.00024 0.00279 0.00255 1.17304 D50 -1.03965 -0.00006 -0.00059 0.00099 0.00040 -1.03925 D51 -3.07833 -0.00002 -0.00050 0.00189 0.00139 -3.07694 D52 -3.02171 -0.00001 0.00011 0.00113 0.00125 -3.02046 D53 1.05134 -0.00008 -0.00023 -0.00067 -0.00090 1.05044 D54 -0.98734 -0.00005 -0.00015 0.00023 0.00009 -0.98725 D55 -3.05666 0.00020 0.00042 0.00497 0.00539 -3.05127 D56 1.08545 -0.00007 0.00034 0.00262 0.00296 1.08841 D57 -1.00768 0.00002 -0.00013 0.00414 0.00401 -1.00367 D58 -1.03234 -0.00001 0.00015 0.00361 0.00376 -1.02857 D59 1.04620 -0.00005 0.00009 0.00308 0.00317 1.04937 D60 3.13660 0.00004 0.00001 0.00486 0.00487 3.14147 D61 1.17114 0.00006 0.00046 0.00539 0.00585 1.17699 D62 -3.03351 0.00003 0.00040 0.00486 0.00526 -3.02825 D63 -0.94311 0.00012 0.00032 0.00664 0.00696 -0.93615 D64 -3.09629 -0.00002 0.00069 0.00342 0.00412 -3.09218 D65 -1.01776 -0.00005 0.00063 0.00290 0.00353 -1.01423 D66 1.07264 0.00004 0.00055 0.00468 0.00523 1.07787 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.009015 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-5.835210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012986 0.006631 -0.002056 2 6 0 -0.001235 -0.000050 1.530949 3 6 0 1.429936 -0.005039 2.078930 4 6 0 2.250272 1.154829 1.502388 5 6 0 2.241231 1.181359 -0.024585 6 6 0 0.803958 1.171689 -0.581871 7 6 0 0.769104 1.193047 -2.112466 8 1 0 1.161290 0.265050 -2.539703 9 1 0 -0.256637 1.301278 -2.473056 10 1 0 1.353290 2.025813 -2.514723 11 1 0 0.350988 2.107203 -0.228237 12 8 0 3.013460 0.047658 -0.471674 13 1 0 3.090941 0.088604 -1.431739 14 1 0 2.741791 2.095488 -0.368234 15 1 0 1.837290 2.105785 1.855983 16 1 0 3.285365 1.109914 1.852614 17 1 0 1.912934 -0.954100 1.826343 18 1 0 1.419074 0.060130 3.170800 19 1 0 -0.526094 0.889986 1.899459 20 1 0 -0.554010 -0.865958 1.907351 21 1 0 0.397424 -0.938287 -0.375078 22 1 0 -1.041399 0.067637 -0.371795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533064 0.000000 3 C 2.532324 1.532500 0.000000 4 C 2.950262 2.530582 1.533182 0.000000 5 C 2.542044 2.973897 2.547649 1.527230 0.000000 6 C 1.536536 2.546628 2.975970 2.536975 1.541562 7 C 2.544225 3.910419 4.409071 3.906723 2.554710 8 H 2.808087 4.241691 4.634316 4.279729 2.886471 9 H 2.800234 4.217906 5.027083 4.702147 3.499820 10 H 3.501043 4.722957 5.023135 4.207181 2.775308 11 H 2.143837 2.767546 3.308884 2.740321 2.114634 12 O 3.062940 3.619552 3.002650 2.388557 1.442742 13 H 3.418344 4.283331 3.884907 3.233057 1.973880 14 H 3.476522 3.939843 3.481636 2.150734 1.097400 15 H 3.358911 2.814314 2.161301 1.095400 2.134073 16 H 3.941593 3.483852 2.176455 1.093661 2.149231 17 H 2.824043 2.159054 1.094443 2.160168 2.844977 18 H 3.481476 2.170256 1.093867 2.161679 3.484764 19 H 2.158554 1.097014 2.158548 2.817093 3.383036 20 H 2.167937 1.094091 2.169484 3.480168 3.967020 21 H 1.095652 2.161517 2.821204 3.367352 2.831143 22 H 1.094559 2.169552 3.481211 3.940767 3.483761 6 7 8 9 10 6 C 0.000000 7 C 1.531141 0.000000 8 H 2.186958 1.094312 0.000000 9 H 2.172150 1.092650 1.757477 0.000000 10 H 2.183395 1.093884 1.771377 1.765943 0.000000 11 H 1.097918 2.135607 3.064798 2.461287 2.497849 12 O 2.481428 3.006866 2.784696 4.033686 3.292918 13 H 2.669390 2.659720 2.232100 3.709609 2.818700 14 H 2.157369 2.783565 3.250194 3.748549 2.557382 15 H 2.807747 4.209834 4.813246 4.875689 4.398150 16 H 3.476767 4.696843 4.951559 5.594088 4.862655 17 H 3.398279 4.629557 4.594959 5.317762 5.295086 18 H 3.961877 5.442321 5.719990 6.016773 6.016096 19 H 2.829380 4.226692 4.789986 4.400074 4.930233 20 H 3.491748 4.706278 4.898746 4.896253 5.617372 21 H 2.158711 2.774752 2.591739 3.137668 3.778578 22 H 2.160649 2.752163 3.096874 2.559886 3.763127 11 12 13 14 15 11 H 0.000000 12 O 3.374869 0.000000 13 H 3.609778 0.964056 0.000000 14 H 2.394927 2.068359 2.297941 0.000000 15 H 2.559897 3.322236 4.055832 2.401118 0.000000 16 H 3.732974 2.569948 3.444974 2.489778 1.757467 17 H 4.004067 2.737802 3.618014 3.847487 3.060964 18 H 4.109108 3.976159 4.896868 4.291506 2.467459 19 H 2.603456 4.342837 4.982172 4.156289 2.658128 20 H 3.770867 4.384209 5.034518 4.981039 3.814736 21 H 3.049382 2.797331 3.070191 3.834044 4.039459 22 H 2.473697 4.056137 4.266163 4.292402 4.171798 16 17 18 19 20 16 H 0.000000 17 H 2.478792 0.000000 18 H 2.514499 1.755029 0.000000 19 H 3.818086 3.058571 2.467518 0.000000 20 H 4.318317 2.469847 2.519326 1.756183 0.000000 21 H 4.183054 2.672690 3.822807 3.060880 2.473851 22 H 4.975462 3.821497 4.313231 2.469897 2.510708 21 22 21 H 0.000000 22 H 1.755592 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 -0.058607 1.407582 0.404348 2 6 0 1.439187 1.333315 0.085940 3 6 0 1.963132 -0.102755 0.194307 4 6 0 1.141823 -1.061561 -0.675627 5 6 0 -0.354411 -0.993171 -0.377238 6 6 0 -0.884208 0.451491 -0.470419 7 6 0 -2.382640 0.546305 -0.170242 8 1 0 -2.601678 0.314335 0.876530 9 1 0 -2.749472 1.558683 -0.355736 10 1 0 -2.960874 -0.137844 -0.798070 11 1 0 -0.738137 0.745458 -1.518116 12 8 0 -0.551406 -1.569273 0.930739 13 1 0 -1.498108 -1.612047 1.107738 14 1 0 -0.892382 -1.609207 -1.108931 15 1 0 1.284171 -0.809396 -1.732060 16 1 0 1.484725 -2.092151 -0.547573 17 1 0 1.918383 -0.428575 1.238167 18 1 0 3.014916 -0.147031 -0.102905 19 1 0 1.610252 1.704447 -0.932116 20 1 0 1.999108 1.992422 0.756090 21 1 0 -0.221207 1.157866 1.458699 22 1 0 -0.424104 2.429991 0.265956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7289036 1.9249753 1.3844009 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 417.2941982655 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000370 0.000111 -0.000155 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6482700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1422 66. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 104 86. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524078314 A.U. after 7 cycles NFock= 7 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 0.000033353 0.000053035 -0.000047392 2 6 0.000017011 0.000027440 0.000006593 3 6 -0.000030248 -0.000072107 -0.000002599 4 6 0.000047432 0.000158077 0.000045045 5 6 -0.000048659 -0.000074131 -0.000162634 6 6 0.000082940 -0.000001835 0.000085059 7 6 0.000019673 0.000018166 0.000036282 8 1 -0.000008515 -0.000032002 0.000003175 9 1 0.000023893 0.000012573 0.000003236 10 1 -0.000002399 -0.000004880 -0.000000251 11 1 -0.000079233 0.000054859 0.000023132 12 8 -0.000015269 -0.000102263 -0.000023295 13 1 0.000046272 0.000017608 0.000046365 14 1 -0.000031126 0.000060024 -0.000005268 15 1 -0.000010743 -0.000043648 0.000009114 16 1 -0.000029225 -0.000025929 -0.000078972 17 1 -0.000012041 -0.000000147 0.000004814 18 1 -0.000018829 -0.000008383 0.000020700 19 1 -0.000006196 0.000005066 -0.000007112 20 1 0.000021187 0.000008278 0.000012410 21 1 -0.000008909 -0.000040531 0.000014813 22 1 0.000009631 -0.000009272 0.000016786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162634 RMS 0.000045944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111965 RMS 0.000024749 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= -6.22D-06 DEPred=-5.84D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6388D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00345 0.00487 0.00498 0.00592 0.01068 Eigenvalues --- 0.01844 0.01947 0.03519 0.03629 0.04032 Eigenvalues --- 0.04356 0.04708 0.04775 0.04812 0.04911 Eigenvalues --- 0.05397 0.05520 0.05566 0.05619 0.06123 Eigenvalues --- 0.06405 0.07571 0.08095 0.08126 0.08262 Eigenvalues --- 0.08325 0.08440 0.10018 0.11766 0.12528 Eigenvalues --- 0.15050 0.15795 0.15974 0.16000 0.16104 Eigenvalues --- 0.18002 0.18433 0.21278 0.26613 0.27704 Eigenvalues --- 0.27975 0.29001 0.29229 0.29438 0.30113 Eigenvalues --- 0.33944 0.34011 0.34072 0.34184 0.34213 Eigenvalues --- 0.34265 0.34283 0.34321 0.34349 0.34378 Eigenvalues --- 0.34392 0.34594 0.34778 0.40249 0.54859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.02577974D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31577 -0.33220 0.01643 Iteration 1 RMS(Cart)= 0.00081847 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 -0.00000 0.00009 -0.00010 -0.00001 2.89706 R2 2.90363 -0.00002 -0.00031 0.00010 -0.00021 2.90342 R3 2.07048 0.00003 -0.00002 0.00011 0.00009 2.07057 R4 2.06842 -0.00002 0.00002 -0.00007 -0.00004 2.06837 R5 2.89601 -0.00004 0.00018 -0.00028 -0.00009 2.89591 R6 2.07306 0.00000 0.00000 0.00000 0.00001 2.07306 R7 2.06753 -0.00001 0.00001 -0.00004 -0.00003 2.06750 R8 2.89729 0.00006 0.00019 0.00013 0.00033 2.89762 R9 2.06820 -0.00001 -0.00003 0.00000 -0.00003 2.06817 R10 2.06711 0.00002 -0.00002 0.00007 0.00006 2.06717 R11 2.88605 0.00001 0.00007 0.00007 0.00014 2.88619 R12 2.07001 -0.00003 -0.00001 -0.00008 -0.00009 2.06992 R13 2.06672 -0.00005 -0.00001 -0.00017 -0.00018 2.06654 R14 2.91313 -0.00011 -0.00027 -0.00032 -0.00059 2.91254 R15 2.72639 0.00007 -0.00037 0.00045 0.00008 2.72647 R16 2.07379 0.00004 -0.00008 0.00018 0.00010 2.07388 R17 2.89344 -0.00004 0.00005 -0.00021 -0.00016 2.89327 R18 2.07476 0.00009 -0.00015 0.00038 0.00023 2.07499 R19 2.06795 0.00002 -0.00003 0.00009 0.00006 2.06801 R20 2.06481 -0.00002 0.00010 -0.00014 -0.00004 2.06477 R21 2.06714 -0.00000 -0.00003 0.00001 -0.00002 2.06712 R22 1.82180 -0.00004 -0.00001 -0.00006 -0.00007 1.82173 A1 1.95688 0.00000 -0.00010 -0.00011 -0.00021 1.95667 A2 1.91114 -0.00002 0.00007 -0.00018 -0.00012 1.91102 A3 1.92328 -0.00001 0.00019 -0.00023 -0.00004 1.92324 A4 1.90318 0.00002 -0.00037 0.00062 0.00024 1.90342 A5 1.90691 0.00000 0.00019 -0.00001 0.00017 1.90708 A6 1.85981 -0.00000 0.00003 -0.00007 -0.00003 1.85978 A7 1.94414 -0.00001 0.00004 -0.00012 -0.00008 1.94406 A8 1.90573 -0.00000 0.00009 -0.00007 0.00002 1.90574 A9 1.92154 0.00001 -0.00016 0.00021 0.00005 1.92159 A10 1.90639 0.00002 -0.00001 0.00019 0.00018 1.90657 A11 1.92435 -0.00002 0.00011 -0.00030 -0.00019 1.92416 A12 1.85962 0.00000 -0.00006 0.00010 0.00003 1.85965 A13 1.94201 -0.00003 0.00034 -0.00041 -0.00007 1.94194 A14 1.90968 0.00000 -0.00019 0.00008 -0.00011 1.90957 A15 1.92565 -0.00000 0.00008 -0.00018 -0.00010 1.92555 A16 1.91039 0.00002 0.00024 -0.00005 0.00019 1.91058 A17 1.91304 0.00002 -0.00044 0.00055 0.00011 1.91315 A18 1.86128 -0.00001 -0.00005 0.00005 -0.00001 1.86127 A19 1.96704 0.00001 -0.00060 0.00033 -0.00027 1.96677 A20 1.91096 -0.00003 -0.00010 -0.00006 -0.00016 1.91081 A21 1.93362 0.00002 0.00029 -0.00018 0.00011 1.93373 A22 1.88119 0.00003 0.00032 0.00027 0.00059 1.88178 A23 1.90339 -0.00005 -0.00011 -0.00058 -0.00069 1.90270 A24 1.86409 0.00002 0.00024 0.00023 0.00047 1.86456 A25 1.94642 -0.00002 0.00092 -0.00085 0.00007 1.94650 A26 1.86818 -0.00003 -0.00055 0.00026 -0.00030 1.86788 A27 1.90167 -0.00000 -0.00027 0.00004 -0.00023 1.90144 A28 1.96285 0.00005 0.00006 0.00015 0.00022 1.96306 A29 1.89367 -0.00002 0.00002 -0.00029 -0.00027 1.89340 A30 1.88954 0.00002 -0.00023 0.00073 0.00051 1.89005 A31 1.94341 0.00002 0.00028 -0.00033 -0.00005 1.94336 A32 1.95594 0.00002 0.00036 -0.00024 0.00013 1.95607 A33 1.88092 -0.00002 -0.00038 0.00027 -0.00011 1.88082 A34 1.96331 -0.00006 0.00019 -0.00068 -0.00049 1.96282 A35 1.83680 0.00003 -0.00033 0.00075 0.00042 1.83722 A36 1.87623 0.00001 -0.00022 0.00036 0.00015 1.87637 A37 1.95012 -0.00002 -0.00053 0.00025 -0.00028 1.94984 A38 1.93119 0.00001 0.00065 -0.00041 0.00024 1.93143 A39 1.94557 0.00000 0.00014 -0.00009 0.00005 1.94562 A40 1.86669 0.00000 -0.00024 0.00022 -0.00003 1.86666 A41 1.88665 0.00001 -0.00000 0.00009 0.00009 1.88674 A42 1.88029 -0.00001 -0.00002 -0.00005 -0.00007 1.88022 A43 1.89468 0.00001 0.00017 0.00003 0.00020 1.89488 D1 -0.95750 -0.00002 0.00009 -0.00055 -0.00046 -0.95795 D2 1.14947 -0.00000 0.00016 -0.00044 -0.00027 1.14919 D3 -3.09787 0.00000 0.00004 -0.00023 -0.00019 -3.09806 D4 1.15735 -0.00000 -0.00040 0.00003 -0.00037 1.15698 D5 -3.01888 0.00001 -0.00033 0.00014 -0.00019 -3.01906 D6 -0.98303 0.00002 -0.00045 0.00034 -0.00011 -0.98313 D7 -3.08557 -0.00002 -0.00021 -0.00029 -0.00050 -3.08607 D8 -0.97860 -0.00001 -0.00014 -0.00018 -0.00032 -0.97892 D9 1.05724 -0.00000 -0.00026 0.00002 -0.00024 1.05701 D10 0.94455 0.00002 -0.00074 0.00130 0.00056 0.94511 D11 -3.12231 -0.00002 0.00002 -0.00006 -0.00004 -3.12235 D12 -1.06150 -0.00001 -0.00027 0.00042 0.00015 -1.06135 D13 -1.17487 0.00003 -0.00050 0.00118 0.00068 -1.17419 D14 1.04145 -0.00001 0.00026 -0.00018 0.00008 1.04153 D15 3.10226 -0.00000 -0.00003 0.00030 0.00027 3.10253 D16 3.08195 0.00002 -0.00044 0.00092 0.00048 3.08243 D17 -0.98492 -0.00002 0.00032 -0.00044 -0.00011 -0.98503 D18 1.07589 -0.00001 0.00003 0.00004 0.00007 1.07597 D19 0.94601 0.00001 0.00040 -0.00015 0.00024 0.94625 D20 -1.16721 0.00000 -0.00000 0.00013 0.00012 -1.16708 D21 3.07340 0.00001 0.00013 0.00013 0.00026 3.07366 D22 -1.16056 0.00000 0.00027 -0.00012 0.00015 -1.16041 D23 3.00941 -0.00000 -0.00013 0.00017 0.00004 3.00944 D24 0.96683 0.00001 0.00000 0.00017 0.00017 0.96700 D25 3.08477 0.00000 0.00029 -0.00017 0.00012 3.08489 D26 0.97155 -0.00000 -0.00011 0.00011 0.00000 0.97155 D27 -1.07103 0.00001 0.00002 0.00011 0.00013 -1.07089 D28 -0.94565 -0.00002 0.00049 -0.00042 0.00008 -0.94557 D29 1.14792 0.00000 0.00044 0.00010 0.00054 1.14846 D30 -3.08377 0.00002 0.00085 0.00023 0.00108 -3.08269 D31 1.16716 -0.00002 0.00064 -0.00062 0.00002 1.16718 D32 -3.02245 -0.00000 0.00059 -0.00011 0.00048 -3.02197 D33 -0.97097 0.00002 0.00100 0.00003 0.00102 -0.96994 D34 -3.08034 -0.00001 0.00046 -0.00028 0.00018 -3.08016 D35 -0.98677 0.00001 0.00041 0.00023 0.00064 -0.98613 D36 1.06472 0.00003 0.00082 0.00037 0.00119 1.06591 D37 0.93553 0.00001 -0.00095 0.00104 0.00009 0.93562 D38 -1.21815 -0.00001 -0.00124 0.00121 -0.00002 -1.21818 D39 3.02542 -0.00002 -0.00053 0.00019 -0.00034 3.02507 D40 -1.17513 0.00003 -0.00067 0.00072 0.00005 -1.17507 D41 2.95438 0.00000 -0.00095 0.00089 -0.00006 2.95432 D42 0.91476 -0.00001 -0.00025 -0.00013 -0.00038 0.91438 D43 3.09053 0.00002 -0.00107 0.00062 -0.00045 3.09008 D44 0.93685 -0.00001 -0.00136 0.00079 -0.00057 0.93628 D45 -1.10276 -0.00002 -0.00065 -0.00024 -0.00089 -1.10365 D46 -0.92585 -0.00001 0.00070 -0.00120 -0.00050 -0.92634 D47 -3.13814 -0.00001 -0.00016 -0.00008 -0.00024 -3.13838 D48 1.10736 -0.00001 0.00020 -0.00061 -0.00041 1.10695 D49 1.17304 -0.00003 0.00068 -0.00136 -0.00067 1.17237 D50 -1.03925 -0.00003 -0.00018 -0.00024 -0.00041 -1.03967 D51 -3.07694 -0.00003 0.00018 -0.00077 -0.00059 -3.07753 D52 -3.02046 0.00001 0.00045 -0.00054 -0.00009 -3.02054 D53 1.05044 0.00002 -0.00041 0.00058 0.00017 1.05061 D54 -0.98725 0.00002 -0.00005 0.00005 -0.00000 -0.98725 D55 -3.05127 0.00003 0.00192 0.00155 0.00347 -3.04780 D56 1.08841 0.00004 0.00111 0.00233 0.00344 1.09185 D57 -1.00367 0.00002 0.00120 0.00211 0.00331 -1.00037 D58 -1.02857 0.00001 0.00127 0.00114 0.00241 -1.02616 D59 1.04937 0.00001 0.00105 0.00131 0.00235 1.05172 D60 3.14147 0.00000 0.00154 0.00092 0.00246 -3.13926 D61 1.17699 0.00000 0.00209 -0.00004 0.00205 1.17904 D62 -3.02825 0.00000 0.00187 0.00013 0.00199 -3.02626 D63 -0.93615 0.00000 0.00236 -0.00026 0.00210 -0.93405 D64 -3.09218 0.00001 0.00166 0.00072 0.00238 -3.08980 D65 -1.01423 0.00001 0.00144 0.00088 0.00232 -1.01191 D66 1.07787 0.00001 0.00193 0.00049 0.00243 1.08029 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004015 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-5.125254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012964 0.006420 -0.002050 2 6 0 -0.001250 0.000028 1.530950 3 6 0 1.429905 -0.005003 2.078835 4 6 0 2.250231 1.155038 1.502165 5 6 0 2.240715 1.181323 -0.024886 6 6 0 0.803597 1.171674 -0.581712 7 6 0 0.769122 1.193131 -2.112227 8 1 0 1.159562 0.264203 -2.539126 9 1 0 -0.256219 1.303402 -2.473279 10 1 0 1.355119 2.024654 -2.514391 11 1 0 0.350206 2.107069 -0.227934 12 8 0 3.012948 0.047436 -0.471641 13 1 0 3.093049 0.089530 -1.431402 14 1 0 2.740906 2.095686 -0.368615 15 1 0 1.837478 2.105829 1.856331 16 1 0 3.285565 1.109640 1.851320 17 1 0 1.912730 -0.954134 1.826237 18 1 0 1.418990 0.060114 3.170738 19 1 0 -0.526189 0.890088 1.899298 20 1 0 -0.553874 -0.865869 1.907547 21 1 0 0.397744 -0.938539 -0.374780 22 1 0 -1.041384 0.066947 -0.371778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533058 0.000000 3 C 2.532209 1.532451 0.000000 4 C 2.950260 2.530621 1.533355 0.000000 5 C 2.541651 2.973632 2.547630 1.527306 0.000000 6 C 1.536424 2.546345 2.975792 2.536842 1.541252 7 C 2.544168 3.910206 4.408759 3.906272 2.553962 8 H 2.806782 4.240612 4.633693 4.279623 2.886417 9 H 2.801484 4.218726 5.027592 4.701963 3.499173 10 H 3.500968 4.722672 5.022232 4.205969 2.773648 11 H 2.143745 2.767096 3.308743 2.740383 2.114772 12 O 3.062408 3.619117 3.002282 2.388395 1.442787 13 H 3.420127 4.284649 3.885453 3.232872 1.974024 14 H 3.476091 3.939486 3.481612 2.150673 1.097452 15 H 3.359350 2.814461 2.161304 1.095354 2.134546 16 H 3.941113 3.483824 2.176618 1.093567 2.148720 17 H 2.823755 2.158920 1.094429 2.160448 2.845066 18 H 3.481373 2.170161 1.093898 2.161934 3.484875 19 H 2.158563 1.097018 2.158640 2.817166 3.382760 20 H 2.167956 1.094073 2.169288 3.480144 3.966739 21 H 1.095698 2.161460 2.820828 3.367149 2.830685 22 H 1.094536 2.169500 3.481084 3.940854 3.483438 6 7 8 9 10 6 C 0.000000 7 C 1.531054 0.000000 8 H 2.186706 1.094346 0.000000 9 H 2.172231 1.092630 1.757471 0.000000 10 H 2.183346 1.093873 1.771452 1.765872 0.000000 11 H 1.098038 2.135728 3.064771 2.460733 2.498905 12 O 2.481382 3.006476 2.785053 4.033790 3.290990 13 H 2.671067 2.661220 2.235159 3.711682 2.817441 14 H 2.156937 2.782575 3.250554 3.747010 2.555349 15 H 2.808132 4.209971 4.813647 4.875754 4.398007 16 H 3.476155 4.695654 4.950825 5.593204 4.860381 17 H 3.398154 4.629264 4.594344 5.318519 5.293879 18 H 3.961711 5.442038 5.719397 6.017227 6.015329 19 H 2.828964 4.226346 4.788851 4.400358 4.930234 20 H 3.491521 4.706207 4.897533 4.897548 5.617198 21 H 2.158827 2.775006 2.590627 3.139692 3.778229 22 H 2.160660 2.752342 3.095233 2.561565 3.763859 11 12 13 14 15 11 H 0.000000 12 O 3.375156 0.000000 13 H 3.611369 0.964017 0.000000 14 H 2.394863 2.068804 2.297430 0.000000 15 H 2.560496 3.322373 4.055996 2.401388 0.000000 16 H 3.732894 2.568802 3.442956 2.489387 1.757661 17 H 4.004006 2.737492 3.618646 3.847681 3.061036 18 H 4.108930 3.975901 4.897247 4.291624 2.467337 19 H 2.602735 4.342454 4.983306 4.155817 2.658345 20 H 3.770412 4.383706 5.036011 4.980693 3.814732 21 H 3.049516 2.796573 3.072139 3.833662 4.039661 22 H 2.473724 4.055609 4.268120 4.292029 4.172452 16 17 18 19 20 16 H 0.000000 17 H 2.478804 0.000000 18 H 2.515248 1.755039 0.000000 19 H 3.818374 3.058564 2.467618 0.000000 20 H 4.318228 2.469521 2.518986 1.756194 0.000000 21 H 4.182113 2.672059 3.822427 3.060875 2.473838 22 H 4.975124 3.821081 4.313108 2.469974 2.510604 21 22 21 H 0.000000 22 H 1.755591 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 -0.058340 1.407462 0.404586 2 6 0 1.439364 1.332993 0.085834 3 6 0 1.963034 -0.103124 0.194213 4 6 0 1.141399 -1.061814 -0.675848 5 6 0 -0.354833 -0.992717 -0.377218 6 6 0 -0.883996 0.451842 -0.470446 7 6 0 -2.382349 0.546461 -0.170262 8 1 0 -2.600831 0.316350 0.877071 9 1 0 -2.749950 1.558212 -0.357533 10 1 0 -2.960355 -0.139207 -0.796623 11 1 0 -0.737756 0.746237 -1.518126 12 8 0 -0.551487 -1.568807 0.930865 13 1 0 -1.498163 -1.614228 1.107131 14 1 0 -0.893041 -1.608335 -1.109167 15 1 0 1.284330 -0.809874 -1.732208 16 1 0 1.483224 -2.092574 -0.547094 17 1 0 1.918288 -0.428774 1.238112 18 1 0 3.014845 -0.147478 -0.103006 19 1 0 1.610276 1.704203 -0.932223 20 1 0 1.999587 1.991854 0.755945 21 1 0 -0.220641 1.157449 1.458961 22 1 0 -0.423590 2.430001 0.266685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292162 1.9251587 1.3846477 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 417.3111094822 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000025 0.000083 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 1448 221. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1403 368. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524078963 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 -0.000005082 -0.000002406 -0.000014016 2 6 0.000002040 0.000009223 0.000004010 3 6 0.000001375 -0.000003226 0.000022144 4 6 0.000003574 0.000006781 0.000008586 5 6 0.000018732 0.000028797 -0.000008178 6 6 0.000002420 0.000012381 0.000011404 7 6 -0.000017005 -0.000032092 -0.000026060 8 1 0.000002410 0.000001242 0.000004489 9 1 0.000004060 0.000010125 0.000006507 10 1 0.000001321 0.000004298 -0.000002402 11 1 -0.000015346 0.000004959 0.000004667 12 8 -0.000027689 -0.000044208 -0.000008114 13 1 0.000024917 0.000026930 0.000006877 14 1 0.000009649 -0.000006298 -0.000018310 15 1 0.000001278 -0.000017125 -0.000017067 16 1 0.000001469 -0.000007498 0.000002221 17 1 0.000005629 0.000005736 -0.000001518 18 1 -0.000003214 -0.000001720 0.000002925 19 1 0.000001383 0.000003726 -0.000002886 20 1 0.000001493 0.000002756 0.000010507 21 1 -0.000008923 -0.000001369 0.000009672 22 1 -0.000004492 -0.000001009 0.000004543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044208 RMS 0.000012761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029050 RMS 0.000007281 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= -6.49D-07 DEPred=-5.13D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00316 0.00487 0.00495 0.00591 0.00754 Eigenvalues --- 0.01855 0.01951 0.03535 0.03676 0.04038 Eigenvalues --- 0.04477 0.04696 0.04777 0.04811 0.04967 Eigenvalues --- 0.05395 0.05545 0.05580 0.05629 0.06107 Eigenvalues --- 0.06384 0.07573 0.08117 0.08133 0.08242 Eigenvalues --- 0.08333 0.08586 0.10050 0.12081 0.13220 Eigenvalues --- 0.15140 0.15910 0.15999 0.16014 0.16122 Eigenvalues --- 0.17894 0.18479 0.21330 0.27479 0.27703 Eigenvalues --- 0.27968 0.28972 0.29294 0.29558 0.30709 Eigenvalues --- 0.33944 0.34011 0.34069 0.34140 0.34199 Eigenvalues --- 0.34276 0.34282 0.34332 0.34364 0.34381 Eigenvalues --- 0.34463 0.34550 0.34834 0.40210 0.54842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.56900113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48762 -0.45494 -0.02721 -0.00548 Iteration 1 RMS(Cart)= 0.00051790 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89706 0.00001 0.00000 0.00004 0.00004 2.89710 R2 2.90342 0.00002 -0.00013 0.00014 0.00001 2.90343 R3 2.07057 -0.00000 0.00004 -0.00004 0.00000 2.07057 R4 2.06837 0.00000 -0.00002 0.00002 0.00000 2.06837 R5 2.89591 0.00000 -0.00003 0.00003 -0.00001 2.89591 R6 2.07306 -0.00000 0.00000 -0.00001 -0.00000 2.07306 R7 2.06750 0.00000 -0.00002 0.00002 0.00000 2.06750 R8 2.89762 0.00000 0.00017 -0.00009 0.00008 2.89770 R9 2.06817 -0.00000 -0.00002 0.00001 -0.00001 2.06816 R10 2.06717 0.00000 0.00003 -0.00001 0.00002 2.06719 R11 2.88619 0.00002 0.00014 -0.00001 0.00013 2.88632 R12 2.06992 -0.00002 -0.00003 -0.00005 -0.00008 2.06984 R13 2.06654 0.00000 -0.00010 0.00006 -0.00003 2.06651 R14 2.91254 0.00003 -0.00040 0.00033 -0.00006 2.91248 R15 2.72647 0.00001 -0.00000 0.00001 0.00000 2.72647 R16 2.07388 0.00001 0.00004 -0.00001 0.00003 2.07392 R17 2.89327 0.00002 -0.00009 0.00012 0.00003 2.89330 R18 2.07499 0.00001 0.00008 -0.00002 0.00007 2.07506 R19 2.06801 -0.00000 0.00004 -0.00004 -0.00000 2.06801 R20 2.06477 -0.00001 -0.00000 -0.00001 -0.00002 2.06476 R21 2.06712 0.00001 -0.00002 0.00003 0.00002 2.06714 R22 1.82173 -0.00000 -0.00002 0.00000 -0.00002 1.82171 A1 1.95667 -0.00000 -0.00010 0.00004 -0.00006 1.95661 A2 1.91102 -0.00000 -0.00006 -0.00002 -0.00008 1.91095 A3 1.92324 -0.00000 0.00000 -0.00003 -0.00002 1.92322 A4 1.90342 0.00001 0.00007 0.00003 0.00010 1.90353 A5 1.90708 0.00000 0.00010 -0.00002 0.00008 1.90717 A6 1.85978 -0.00000 -0.00002 -0.00001 -0.00003 1.85975 A7 1.94406 0.00001 -0.00005 0.00005 0.00001 1.94407 A8 1.90574 -0.00001 0.00002 -0.00005 -0.00003 1.90572 A9 1.92159 0.00000 0.00001 0.00005 0.00006 1.92165 A10 1.90657 0.00000 0.00009 -0.00004 0.00005 1.90663 A11 1.92416 -0.00001 -0.00008 -0.00000 -0.00009 1.92407 A12 1.85965 0.00000 0.00001 -0.00001 -0.00000 1.85965 A13 1.94194 -0.00001 -0.00001 -0.00005 -0.00006 1.94189 A14 1.90957 0.00001 -0.00007 0.00009 0.00002 1.90959 A15 1.92555 -0.00000 -0.00004 0.00001 -0.00003 1.92552 A16 1.91058 -0.00001 0.00011 -0.00013 -0.00002 1.91056 A17 1.91315 0.00001 0.00001 0.00006 0.00007 1.91322 A18 1.86127 -0.00000 -0.00001 0.00002 0.00001 1.86128 A19 1.96677 0.00002 -0.00019 0.00019 0.00001 1.96678 A20 1.91081 -0.00000 -0.00013 0.00000 -0.00012 1.91068 A21 1.93373 -0.00001 0.00007 -0.00007 -0.00000 1.93372 A22 1.88178 -0.00001 0.00040 -0.00036 0.00003 1.88181 A23 1.90270 0.00000 -0.00038 0.00030 -0.00009 1.90261 A24 1.86456 0.00001 0.00026 -0.00007 0.00018 1.86474 A25 1.94650 -0.00001 0.00015 -0.00008 0.00007 1.94656 A26 1.86788 0.00000 -0.00013 0.00008 -0.00005 1.86784 A27 1.90144 0.00001 -0.00007 0.00008 0.00001 1.90145 A28 1.96306 0.00000 -0.00003 -0.00001 -0.00003 1.96303 A29 1.89340 0.00001 -0.00016 0.00021 0.00005 1.89345 A30 1.89005 -0.00001 0.00024 -0.00029 -0.00005 1.89000 A31 1.94336 0.00000 0.00001 0.00001 0.00002 1.94338 A32 1.95607 -0.00000 0.00009 -0.00008 0.00001 1.95607 A33 1.88082 -0.00001 -0.00003 -0.00011 -0.00014 1.88067 A34 1.96282 -0.00000 -0.00031 0.00022 -0.00009 1.96273 A35 1.83722 0.00000 0.00013 0.00002 0.00015 1.83736 A36 1.87637 0.00000 0.00012 -0.00006 0.00006 1.87643 A37 1.94984 -0.00000 -0.00021 0.00012 -0.00010 1.94974 A38 1.93143 -0.00000 0.00019 -0.00011 0.00008 1.93152 A39 1.94562 -0.00000 0.00004 -0.00007 -0.00003 1.94559 A40 1.86666 0.00001 -0.00002 0.00013 0.00011 1.86677 A41 1.88674 0.00000 0.00003 -0.00001 0.00002 1.88675 A42 1.88022 -0.00000 -0.00003 -0.00004 -0.00007 1.88015 A43 1.89488 -0.00002 0.00018 -0.00026 -0.00008 1.89479 D1 -0.95795 -0.00000 -0.00023 0.00004 -0.00019 -0.95814 D2 1.14919 -0.00000 -0.00013 -0.00000 -0.00013 1.14906 D3 -3.09806 -0.00000 -0.00010 -0.00002 -0.00012 -3.09818 D4 1.15698 0.00000 -0.00024 0.00010 -0.00014 1.15683 D5 -3.01906 0.00000 -0.00014 0.00005 -0.00009 -3.01915 D6 -0.98313 0.00000 -0.00011 0.00003 -0.00008 -0.98321 D7 -3.08607 -0.00000 -0.00030 0.00006 -0.00024 -3.08630 D8 -0.97892 -0.00000 -0.00019 0.00001 -0.00019 -0.97911 D9 1.05701 -0.00000 -0.00016 -0.00001 -0.00017 1.05684 D10 0.94511 0.00000 0.00019 -0.00015 0.00004 0.94515 D11 -3.12235 0.00000 -0.00015 0.00009 -0.00006 -3.12241 D12 -1.06135 -0.00000 0.00004 -0.00010 -0.00006 -1.06142 D13 -1.17419 0.00000 0.00027 -0.00017 0.00010 -1.17409 D14 1.04153 0.00000 -0.00006 0.00007 0.00001 1.04154 D15 3.10253 0.00000 0.00013 -0.00013 0.00000 3.10253 D16 3.08243 -0.00000 0.00020 -0.00016 0.00003 3.08246 D17 -0.98503 -0.00000 -0.00014 0.00007 -0.00007 -0.98510 D18 1.07597 -0.00000 0.00005 -0.00012 -0.00007 1.07589 D19 0.94625 -0.00001 0.00018 -0.00004 0.00014 0.94639 D20 -1.16708 0.00000 0.00009 0.00009 0.00018 -1.16690 D21 3.07366 -0.00000 0.00016 0.00001 0.00017 3.07383 D22 -1.16041 -0.00000 0.00012 0.00002 0.00013 -1.16027 D23 3.00944 0.00000 0.00003 0.00015 0.00018 3.00962 D24 0.96700 0.00000 0.00010 0.00007 0.00017 0.96717 D25 3.08489 -0.00000 0.00009 0.00006 0.00015 3.08504 D26 0.97155 0.00001 0.00001 0.00019 0.00020 0.97175 D27 -1.07089 0.00000 0.00008 0.00011 0.00019 -1.07071 D28 -0.94557 0.00000 0.00010 -0.00003 0.00007 -0.94550 D29 1.14846 -0.00000 0.00040 -0.00036 0.00003 1.14850 D30 -3.08269 -0.00000 0.00068 -0.00050 0.00018 -3.08251 D31 1.16718 0.00000 0.00008 -0.00003 0.00005 1.16723 D32 -3.02197 -0.00000 0.00037 -0.00036 0.00001 -3.02196 D33 -0.96994 -0.00000 0.00066 -0.00050 0.00016 -0.96978 D34 -3.08016 0.00000 0.00015 -0.00005 0.00010 -3.08006 D35 -0.98613 -0.00000 0.00044 -0.00038 0.00006 -0.98607 D36 1.06591 -0.00000 0.00072 -0.00052 0.00021 1.06611 D37 0.93562 -0.00000 -0.00009 -0.00007 -0.00016 0.93546 D38 -1.21818 -0.00000 -0.00006 -0.00006 -0.00012 -1.21830 D39 3.02507 0.00000 -0.00024 0.00019 -0.00005 3.02503 D40 -1.17507 -0.00000 -0.00009 0.00006 -0.00003 -1.17510 D41 2.95432 0.00000 -0.00006 0.00006 0.00000 2.95432 D42 0.91438 0.00001 -0.00023 0.00031 0.00008 0.91446 D43 3.09008 -0.00000 -0.00041 0.00019 -0.00022 3.08986 D44 0.93628 -0.00000 -0.00037 0.00019 -0.00019 0.93610 D45 -1.10365 0.00000 -0.00055 0.00044 -0.00011 -1.10376 D46 -0.92634 0.00000 -0.00012 0.00022 0.00010 -0.92624 D47 -3.13838 0.00001 -0.00000 0.00015 0.00015 -3.13823 D48 1.10695 0.00000 -0.00007 0.00010 0.00003 1.10697 D49 1.17237 0.00000 -0.00020 0.00027 0.00006 1.17243 D50 -1.03967 0.00000 -0.00009 0.00019 0.00011 -1.03956 D51 -3.07753 -0.00000 -0.00016 0.00014 -0.00001 -3.07754 D52 -3.02054 0.00000 -0.00002 0.00004 0.00002 -3.02053 D53 1.05061 0.00000 0.00010 -0.00004 0.00006 1.05067 D54 -0.98725 -0.00000 0.00003 -0.00009 -0.00006 -0.98731 D55 -3.04780 0.00002 0.00179 0.00138 0.00317 -3.04463 D56 1.09185 0.00003 0.00172 0.00142 0.00314 1.09500 D57 -1.00037 0.00002 0.00177 0.00137 0.00313 -0.99723 D58 -1.02616 -0.00000 0.00127 -0.00060 0.00068 -1.02549 D59 1.05172 0.00000 0.00124 -0.00043 0.00080 1.05253 D60 -3.13926 -0.00000 0.00136 -0.00061 0.00075 -3.13851 D61 1.17904 -0.00000 0.00111 -0.00048 0.00064 1.17968 D62 -3.02626 0.00000 0.00108 -0.00031 0.00076 -3.02549 D63 -0.93405 -0.00000 0.00120 -0.00049 0.00071 -0.93334 D64 -3.08980 0.00000 0.00117 -0.00037 0.00080 -3.08900 D65 -1.01191 0.00001 0.00114 -0.00021 0.00093 -1.01098 D66 1.08029 0.00000 0.00126 -0.00039 0.00087 1.08117 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003935 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.281128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013123 0.006395 -0.001984 2 6 0 -0.001326 0.000153 1.531038 3 6 0 1.429851 -0.005090 2.078854 4 6 0 2.250263 1.154912 1.502117 5 6 0 2.240551 1.181284 -0.025000 6 6 0 0.803430 1.171620 -0.581724 7 6 0 0.768997 1.192961 -2.112259 8 1 0 1.158854 0.263702 -2.538969 9 1 0 -0.256213 1.303999 -2.473420 10 1 0 1.355618 2.024038 -2.514456 11 1 0 0.349887 2.106986 -0.227951 12 8 0 3.012739 0.047404 -0.471854 13 1 0 3.095131 0.091129 -1.431339 14 1 0 2.740771 2.095641 -0.368759 15 1 0 1.837572 2.105632 1.856413 16 1 0 3.285649 1.109303 1.851038 17 1 0 1.912562 -0.954251 1.826179 18 1 0 1.418963 0.059962 3.170771 19 1 0 -0.526131 0.890327 1.899296 20 1 0 -0.554023 -0.865624 1.907809 21 1 0 0.397538 -0.938647 -0.374563 22 1 0 -1.041575 0.066833 -0.371638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533080 0.000000 3 C 2.532230 1.532448 0.000000 4 C 2.950310 2.530605 1.533397 0.000000 5 C 2.541641 2.973607 2.547729 1.527376 0.000000 6 C 1.536427 2.546317 2.975857 2.536927 1.541217 7 C 2.544192 3.910217 4.408796 3.906317 2.553871 8 H 2.806426 4.240334 4.633570 4.279697 2.886532 9 H 2.801940 4.219083 5.027895 4.702079 3.499093 10 H 3.500979 4.722651 5.022088 4.205786 2.773217 11 H 2.143670 2.766972 3.308857 2.740622 2.114881 12 O 3.062401 3.619171 3.002400 2.388411 1.442788 13 H 3.422203 4.286257 3.886370 3.232739 1.973964 14 H 3.476119 3.939466 3.481723 2.150755 1.097469 15 H 3.359391 2.814331 2.161219 1.095312 2.134602 16 H 3.941065 3.483794 2.176640 1.093549 2.148704 17 H 2.823700 2.158926 1.094423 2.160469 2.845163 18 H 3.481395 2.170143 1.093908 2.162032 3.485014 19 H 2.158559 1.097016 2.158675 2.817112 3.382617 20 H 2.168017 1.094075 2.169223 3.480111 3.966765 21 H 1.095701 2.161423 2.820718 3.367121 2.830724 22 H 1.094537 2.169502 3.481096 3.940948 3.483462 6 7 8 9 10 6 C 0.000000 7 C 1.531071 0.000000 8 H 2.186652 1.094345 0.000000 9 H 2.172299 1.092622 1.757535 0.000000 10 H 2.183342 1.093881 1.771469 1.765826 0.000000 11 H 1.098074 2.135817 3.064788 2.460544 2.499297 12 O 2.481326 3.006261 2.785074 4.033776 3.290191 13 H 2.672302 2.662440 2.237363 3.713286 2.816946 14 H 2.156955 2.782537 3.250888 3.746759 2.554954 15 H 2.808263 4.210128 4.813808 4.875860 4.398117 16 H 3.476151 4.695557 4.950804 5.593177 4.859969 17 H 3.398161 4.629206 4.594127 5.318818 5.293534 18 H 3.961803 5.442109 5.719292 6.017536 6.015266 19 H 2.828838 4.226289 4.788531 4.400526 4.930263 20 H 3.491535 4.706283 4.897260 4.898073 5.617233 21 H 2.158909 2.775125 2.590347 3.140390 3.778169 22 H 2.160725 2.752470 3.094828 2.562198 3.764154 11 12 13 14 15 11 H 0.000000 12 O 3.375226 0.000000 13 H 3.612227 0.964008 0.000000 14 H 2.395053 2.068784 2.296239 0.000000 15 H 2.560816 3.322371 4.055735 2.401512 0.000000 16 H 3.733130 2.568645 3.441943 2.489428 1.757734 17 H 4.004070 2.737637 3.619766 3.847794 3.060952 18 H 4.109080 3.976054 4.897951 4.291788 2.467294 19 H 2.602469 4.342404 4.984514 4.155659 2.658176 20 H 3.770269 4.383858 5.038016 4.980714 3.814542 21 H 3.049532 2.796612 3.074771 3.833754 4.039627 22 H 2.473668 4.055599 4.270350 4.292109 4.172577 16 17 18 19 20 16 H 0.000000 17 H 2.478758 0.000000 18 H 2.515419 1.755049 0.000000 19 H 3.818370 3.058601 2.467700 0.000000 20 H 4.318176 2.469526 2.518820 1.756193 0.000000 21 H 4.181935 2.671854 3.822293 3.060840 2.473868 22 H 4.975128 3.820987 4.313115 2.470014 2.510590 21 22 21 H 0.000000 22 H 1.755575 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 -0.058103 1.407519 0.404629 2 6 0 1.439586 1.332799 0.085760 3 6 0 1.963075 -0.103369 0.194286 4 6 0 1.141291 -1.061995 -0.675780 5 6 0 -0.355021 -0.992567 -0.377271 6 6 0 -0.883920 0.452057 -0.470430 7 6 0 -2.382262 0.546800 -0.170142 8 1 0 -2.600524 0.317269 0.877364 9 1 0 -2.750021 1.558365 -0.358055 10 1 0 -2.960275 -0.139317 -0.796019 11 1 0 -0.737626 0.746652 -1.518084 12 8 0 -0.551857 -1.568665 0.930782 13 1 0 -1.498645 -1.616509 1.105751 14 1 0 -0.893313 -1.608108 -1.109248 15 1 0 1.284408 -0.810064 -1.732074 16 1 0 1.482817 -2.092810 -0.546821 17 1 0 1.918209 -0.428957 1.238192 18 1 0 3.014913 -0.147840 -0.102856 19 1 0 1.610442 1.703904 -0.932343 20 1 0 2.000016 1.991605 0.755755 21 1 0 -0.220282 1.157514 1.459027 22 1 0 -0.423146 2.430148 0.266847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292260 1.9251432 1.3845924 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 417.3072573196 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 0.000005 0.000070 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= 6491523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1121 519. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1402 368. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524079145 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 -0.000002173 -0.000017962 0.000008065 2 6 -0.000002050 -0.000000897 0.000000354 3 6 0.000007253 0.000017363 0.000006165 4 6 -0.000016958 -0.000023882 -0.000018026 5 6 0.000037724 0.000036097 0.000039723 6 6 -0.000028449 0.000018498 -0.000002851 7 6 -0.000010907 -0.000030984 -0.000021650 8 1 0.000004188 0.000009193 0.000007314 9 1 -0.000003288 0.000003819 0.000009357 10 1 0.000001118 0.000003099 -0.000002560 11 1 0.000007833 -0.000004954 -0.000004685 12 8 -0.000020940 -0.000043090 -0.000017152 13 1 0.000015949 0.000014761 -0.000001943 14 1 -0.000001445 -0.000015300 -0.000006958 15 1 0.000004013 0.000009362 -0.000009705 16 1 0.000005736 0.000002846 0.000011101 17 1 0.000003888 -0.000001444 -0.000001158 18 1 0.000003894 0.000002937 -0.000004380 19 1 0.000004616 0.000004821 0.000002570 20 1 -0.000004409 0.000003172 0.000003014 21 1 -0.000003010 0.000006181 0.000002229 22 1 -0.000002582 0.000006366 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043090 RMS 0.000014218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031002 RMS 0.000006266 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= -1.82D-07 DEPred=-1.28D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.02D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00287 0.00423 0.00492 0.00518 0.00595 Eigenvalues --- 0.01866 0.01950 0.03543 0.03669 0.04052 Eigenvalues --- 0.04478 0.04706 0.04798 0.04823 0.05057 Eigenvalues --- 0.05403 0.05530 0.05581 0.05647 0.06163 Eigenvalues --- 0.06457 0.07582 0.08116 0.08136 0.08286 Eigenvalues --- 0.08424 0.08595 0.10118 0.12100 0.13218 Eigenvalues --- 0.15134 0.15848 0.15916 0.16002 0.16209 Eigenvalues --- 0.18159 0.18860 0.21354 0.27350 0.27743 Eigenvalues --- 0.27986 0.29083 0.29298 0.29894 0.30726 Eigenvalues --- 0.33954 0.34012 0.34074 0.34191 0.34258 Eigenvalues --- 0.34279 0.34332 0.34349 0.34370 0.34380 Eigenvalues --- 0.34451 0.34574 0.36291 0.40350 0.55008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.02567380D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.64359 -1.71324 -0.07953 0.15533 -0.00615 Iteration 1 RMS(Cart)= 0.00060102 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89710 -0.00000 0.00003 0.00000 0.00003 2.89713 R2 2.90343 0.00001 0.00017 -0.00013 0.00004 2.90347 R3 2.07057 -0.00001 0.00001 -0.00003 -0.00001 2.07056 R4 2.06837 0.00000 -0.00001 0.00001 0.00000 2.06838 R5 2.89591 0.00000 -0.00009 0.00010 0.00001 2.89591 R6 2.07306 -0.00000 -0.00001 0.00001 -0.00000 2.07306 R7 2.06750 0.00000 0.00000 0.00001 0.00001 2.06751 R8 2.89770 -0.00001 0.00002 -0.00003 -0.00001 2.89769 R9 2.06816 0.00000 -0.00000 0.00002 0.00002 2.06818 R10 2.06719 -0.00000 0.00003 -0.00005 -0.00001 2.06717 R11 2.88632 -0.00001 0.00016 -0.00017 -0.00001 2.88631 R12 2.06984 0.00000 -0.00012 0.00011 -0.00001 2.06983 R13 2.06651 0.00001 -0.00004 0.00003 -0.00000 2.06651 R14 2.91248 0.00003 0.00008 -0.00003 0.00005 2.91252 R15 2.72647 0.00002 0.00018 -0.00006 0.00011 2.72659 R16 2.07392 -0.00001 0.00008 -0.00012 -0.00004 2.07387 R17 2.89330 0.00001 0.00004 -0.00002 0.00002 2.89333 R18 2.07506 -0.00001 0.00017 -0.00017 0.00000 2.07506 R19 2.06801 -0.00001 0.00001 -0.00006 -0.00006 2.06796 R20 2.06476 -0.00000 -0.00007 0.00006 -0.00001 2.06475 R21 2.06714 0.00001 0.00004 -0.00000 0.00004 2.06717 R22 1.82171 0.00000 -0.00002 0.00002 -0.00001 1.82170 A1 1.95661 -0.00000 -0.00003 0.00003 -0.00000 1.95661 A2 1.91095 0.00000 -0.00015 0.00014 -0.00001 1.91094 A3 1.92322 0.00000 -0.00012 0.00011 -0.00001 1.92320 A4 1.90353 -0.00000 0.00033 -0.00032 0.00002 1.90354 A5 1.90717 -0.00000 0.00004 -0.00005 -0.00001 1.90716 A6 1.85975 0.00000 -0.00006 0.00008 0.00002 1.85977 A7 1.94407 0.00000 0.00000 -0.00001 -0.00001 1.94406 A8 1.90572 -0.00000 -0.00009 0.00008 -0.00001 1.90570 A9 1.92165 -0.00000 0.00017 -0.00013 0.00004 1.92168 A10 1.90663 -0.00000 0.00008 -0.00013 -0.00005 1.90658 A11 1.92407 0.00000 -0.00018 0.00021 0.00003 1.92410 A12 1.85965 0.00000 0.00003 -0.00003 -0.00000 1.85965 A13 1.94189 0.00000 -0.00025 0.00021 -0.00004 1.94185 A14 1.90959 0.00000 0.00013 -0.00010 0.00002 1.90962 A15 1.92552 -0.00000 -0.00008 0.00009 0.00001 1.92553 A16 1.91056 -0.00001 -0.00015 0.00015 -0.00001 1.91055 A17 1.91322 0.00000 0.00032 -0.00032 0.00000 1.91322 A18 1.86128 0.00000 0.00005 -0.00004 0.00001 1.86129 A19 1.96678 0.00001 0.00031 -0.00033 -0.00002 1.96676 A20 1.91068 0.00001 -0.00014 0.00013 -0.00001 1.91068 A21 1.93372 -0.00001 -0.00015 0.00015 0.00000 1.93373 A22 1.88181 -0.00001 -0.00015 0.00006 -0.00009 1.88172 A23 1.90261 0.00001 -0.00003 0.00008 0.00005 1.90266 A24 1.86474 -0.00000 0.00015 -0.00008 0.00007 1.86481 A25 1.94656 -0.00001 -0.00034 0.00024 -0.00009 1.94647 A26 1.86784 0.00002 0.00019 -0.00003 0.00016 1.86800 A27 1.90145 0.00000 0.00015 -0.00014 0.00001 1.90146 A28 1.96303 -0.00001 -0.00007 -0.00013 -0.00020 1.96283 A29 1.89345 0.00001 0.00010 -0.00000 0.00009 1.89355 A30 1.89000 -0.00000 -0.00001 0.00004 0.00003 1.89004 A31 1.94338 -0.00000 -0.00010 0.00002 -0.00008 1.94330 A32 1.95607 -0.00000 -0.00016 0.00011 -0.00005 1.95602 A33 1.88067 0.00000 -0.00006 0.00003 -0.00003 1.88065 A34 1.96273 0.00001 -0.00018 0.00013 -0.00005 1.96269 A35 1.83736 0.00000 0.00038 -0.00022 0.00016 1.83752 A36 1.87643 -0.00000 0.00018 -0.00010 0.00007 1.87651 A37 1.94974 -0.00000 0.00012 -0.00024 -0.00012 1.94961 A38 1.93152 -0.00001 -0.00019 0.00017 -0.00002 1.93150 A39 1.94559 -0.00000 -0.00013 0.00008 -0.00005 1.94554 A40 1.86677 0.00001 0.00029 -0.00004 0.00025 1.86703 A41 1.88675 -0.00000 0.00002 -0.00003 -0.00001 1.88675 A42 1.88015 0.00000 -0.00010 0.00006 -0.00004 1.88011 A43 1.89479 -0.00001 -0.00024 0.00012 -0.00013 1.89467 D1 -0.95814 0.00000 -0.00031 0.00032 0.00000 -0.95813 D2 1.14906 -0.00000 -0.00027 0.00021 -0.00007 1.14900 D3 -3.09818 -0.00000 -0.00020 0.00015 -0.00005 -3.09824 D4 1.15683 0.00000 -0.00002 0.00003 0.00002 1.15685 D5 -3.01915 -0.00000 0.00002 -0.00008 -0.00005 -3.01921 D6 -0.98321 -0.00000 0.00009 -0.00014 -0.00004 -0.98325 D7 -3.08630 0.00000 -0.00025 0.00028 0.00003 -3.08628 D8 -0.97911 0.00000 -0.00021 0.00017 -0.00004 -0.97915 D9 1.05684 0.00000 -0.00014 0.00011 -0.00003 1.05681 D10 0.94515 0.00000 0.00038 -0.00027 0.00011 0.94526 D11 -3.12241 0.00000 -0.00007 0.00001 -0.00007 -3.12247 D12 -1.06142 0.00000 0.00001 -0.00004 -0.00002 -1.06144 D13 -1.17409 -0.00000 0.00036 -0.00025 0.00011 -1.17398 D14 1.04154 0.00000 -0.00009 0.00002 -0.00007 1.04148 D15 3.10253 -0.00000 -0.00000 -0.00002 -0.00002 3.10251 D16 3.08246 -0.00000 0.00022 -0.00014 0.00008 3.08255 D17 -0.98510 0.00000 -0.00023 0.00014 -0.00009 -0.98519 D18 1.07589 -0.00000 -0.00014 0.00009 -0.00005 1.07585 D19 0.94639 -0.00000 0.00002 -0.00004 -0.00002 0.94637 D20 -1.16690 -0.00000 0.00028 -0.00028 -0.00000 -1.16690 D21 3.07383 -0.00000 0.00020 -0.00023 -0.00003 3.07380 D22 -1.16027 -0.00000 0.00008 -0.00005 0.00003 -1.16024 D23 3.00962 0.00000 0.00034 -0.00030 0.00005 3.00967 D24 0.96717 -0.00000 0.00026 -0.00024 0.00002 0.96718 D25 3.08504 -0.00000 0.00010 -0.00006 0.00004 3.08508 D26 0.97175 0.00000 0.00037 -0.00031 0.00006 0.97181 D27 -1.07071 -0.00000 0.00029 -0.00026 0.00003 -1.07068 D28 -0.94550 0.00000 -0.00012 -0.00002 -0.00014 -0.94563 D29 1.14850 -0.00000 -0.00021 -0.00006 -0.00027 1.14823 D30 -3.08251 -0.00001 -0.00019 0.00001 -0.00018 -3.08269 D31 1.16723 0.00000 -0.00022 0.00009 -0.00014 1.16709 D32 -3.02196 -0.00000 -0.00031 0.00004 -0.00027 -3.02223 D33 -0.96978 -0.00000 -0.00029 0.00011 -0.00018 -0.96996 D34 -3.08006 0.00000 -0.00007 -0.00005 -0.00013 -3.08019 D35 -0.98607 -0.00000 -0.00016 -0.00010 -0.00026 -0.98633 D36 1.06611 -0.00001 -0.00014 -0.00003 -0.00017 1.06594 D37 0.93546 0.00000 0.00019 0.00007 0.00026 0.93572 D38 -1.21830 0.00001 0.00037 0.00009 0.00045 -1.21785 D39 3.02503 0.00000 0.00020 0.00013 0.00032 3.02535 D40 -1.17510 -0.00001 0.00027 0.00007 0.00034 -1.17476 D41 2.95432 0.00000 0.00045 0.00009 0.00054 2.95486 D42 0.91446 -0.00000 0.00028 0.00013 0.00041 0.91487 D43 3.08986 -0.00000 0.00019 0.00009 0.00028 3.09014 D44 0.93610 0.00001 0.00037 0.00011 0.00048 0.93658 D45 -1.10376 0.00000 0.00020 0.00015 0.00035 -1.10341 D46 -0.92624 -0.00000 -0.00014 -0.00008 -0.00022 -0.92646 D47 -3.13823 0.00000 0.00030 -0.00034 -0.00004 -3.13827 D48 1.10697 -0.00000 -0.00004 -0.00016 -0.00020 1.10677 D49 1.17243 0.00001 -0.00019 -0.00003 -0.00021 1.17221 D50 -1.03956 0.00001 0.00026 -0.00029 -0.00003 -1.03959 D51 -3.07754 0.00001 -0.00009 -0.00011 -0.00019 -3.07774 D52 -3.02053 -0.00000 -0.00018 -0.00006 -0.00023 -3.02076 D53 1.05067 0.00000 0.00027 -0.00032 -0.00006 1.05061 D54 -0.98731 -0.00000 -0.00008 -0.00014 -0.00022 -0.98753 D55 -3.04463 0.00001 0.00408 0.00060 0.00468 -3.03995 D56 1.09500 0.00002 0.00442 0.00040 0.00481 1.09981 D57 -0.99723 0.00002 0.00435 0.00045 0.00480 -0.99244 D58 -1.02549 -0.00000 0.00035 -0.00059 -0.00024 -1.02572 D59 1.05253 0.00000 0.00067 -0.00067 -0.00001 1.05252 D60 -3.13851 -0.00000 0.00033 -0.00044 -0.00011 -3.13862 D61 1.17968 -0.00001 -0.00006 -0.00037 -0.00043 1.17925 D62 -3.02549 -0.00000 0.00025 -0.00046 -0.00020 -3.02569 D63 -0.93334 -0.00000 -0.00008 -0.00022 -0.00030 -0.93365 D64 -3.08900 -0.00000 0.00040 -0.00062 -0.00022 -3.08921 D65 -1.01098 0.00000 0.00072 -0.00071 0.00001 -1.01097 D66 1.08117 -0.00000 0.00038 -0.00047 -0.00009 1.08108 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005375 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-9.249714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013336 0.006458 -0.001898 2 6 0 -0.001424 0.000212 1.531138 3 6 0 1.429799 -0.005147 2.078840 4 6 0 2.250217 1.154785 1.501992 5 6 0 2.240489 1.180982 -0.025122 6 6 0 0.803285 1.171634 -0.581702 7 6 0 0.768768 1.192862 -2.112248 8 1 0 1.158779 0.263619 -2.538776 9 1 0 -0.256458 1.303924 -2.473341 10 1 0 1.355349 2.023968 -2.514498 11 1 0 0.349810 2.107022 -0.227895 12 8 0 3.012137 0.046707 -0.472098 13 1 0 3.097975 0.092793 -1.431167 14 1 0 2.740994 2.095111 -0.368999 15 1 0 1.837448 2.105540 1.856086 16 1 0 3.285590 1.109232 1.850954 17 1 0 1.912440 -0.954346 1.826135 18 1 0 1.419016 0.059937 3.170750 19 1 0 -0.526070 0.890468 1.899425 20 1 0 -0.554208 -0.865482 1.907989 21 1 0 0.397204 -0.938619 -0.374499 22 1 0 -1.041816 0.067007 -0.371464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533095 0.000000 3 C 2.532240 1.532451 0.000000 4 C 2.950256 2.530568 1.533390 0.000000 5 C 2.541609 2.973607 2.547701 1.527369 0.000000 6 C 1.536450 2.546346 2.975872 2.536863 1.541241 7 C 2.544174 3.910227 4.408788 3.906260 2.553860 8 H 2.806375 4.240243 4.633365 4.279395 2.886193 9 H 2.801885 4.219071 5.027871 4.702014 3.499091 10 H 3.500972 4.722668 5.022111 4.205764 2.773281 11 H 2.143670 2.766986 3.308876 2.740586 2.115026 12 O 3.062058 3.618932 3.002294 2.388596 1.442847 13 H 3.424985 4.288368 3.887486 3.232636 1.973929 14 H 3.476143 3.939540 3.481700 2.150739 1.097446 15 H 3.359115 2.814152 2.161204 1.095307 2.134525 16 H 3.941077 3.483773 2.176634 1.093548 2.148732 17 H 2.823732 2.158954 1.094432 2.160462 2.845065 18 H 3.481405 2.170148 1.093901 2.162022 3.484990 19 H 2.158564 1.097016 2.158643 2.817017 3.382622 20 H 2.168061 1.094081 2.169251 3.480103 3.966770 21 H 1.095694 2.161426 2.820726 3.367078 2.830631 22 H 1.094539 2.169510 3.481102 3.940885 3.483449 6 7 8 9 10 6 C 0.000000 7 C 1.531083 0.000000 8 H 2.186552 1.094316 0.000000 9 H 2.172293 1.092617 1.757672 0.000000 10 H 2.183335 1.093900 1.771456 1.765809 0.000000 11 H 1.098076 2.135884 3.064757 2.460601 2.499312 12 O 2.481230 3.006072 2.784447 4.033520 3.290274 13 H 2.674152 2.664437 2.239746 3.715533 2.817763 14 H 2.157028 2.782561 3.250492 3.746859 2.555042 15 H 2.807932 4.209838 4.813323 4.875548 4.397849 16 H 3.476140 4.695568 4.950568 5.593169 4.860015 17 H 3.398189 4.629185 4.593897 5.318778 5.293562 18 H 3.961803 5.442096 5.719082 6.017514 6.015273 19 H 2.828821 4.226295 4.788454 4.400537 4.930241 20 H 3.491588 4.706310 4.897236 4.898064 5.617270 21 H 2.158935 2.775076 2.590265 3.140289 3.778169 22 H 2.160739 2.752471 3.094918 2.562155 3.764132 11 12 13 14 15 11 H 0.000000 12 O 3.375281 0.000000 13 H 3.613501 0.964004 0.000000 14 H 2.395374 2.068842 2.294539 0.000000 15 H 2.560478 3.322519 4.055380 2.401563 0.000000 16 H 3.733096 2.569107 3.441027 2.489324 1.757775 17 H 4.004101 2.737392 3.621051 3.847636 3.060952 18 H 4.109081 3.975997 4.898736 4.291780 2.467371 19 H 2.602434 4.342230 4.986264 4.155793 2.657912 20 H 3.770283 4.383574 5.040505 4.980777 3.814405 21 H 3.049536 2.796117 3.078072 3.833654 4.039396 22 H 2.473640 4.055253 4.273348 4.292186 4.172260 16 17 18 19 20 16 H 0.000000 17 H 2.478813 0.000000 18 H 2.515349 1.755058 0.000000 19 H 3.818240 3.058601 2.467672 0.000000 20 H 4.318194 2.469605 2.518845 1.756196 0.000000 21 H 4.181999 2.671886 3.822303 3.060837 2.473921 22 H 4.975120 3.821025 4.313122 2.470024 2.510618 21 22 21 H 0.000000 22 H 1.755583 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 -0.057944 1.407493 0.404699 2 6 0 1.439759 1.332627 0.085854 3 6 0 1.963069 -0.103618 0.194249 4 6 0 1.141143 -1.062012 -0.675925 5 6 0 -0.355127 -0.992508 -0.377256 6 6 0 -0.883860 0.452198 -0.470487 7 6 0 -2.382187 0.547075 -0.170103 8 1 0 -2.600306 0.317190 0.877324 9 1 0 -2.749820 1.558710 -0.357862 10 1 0 -2.960292 -0.138844 -0.796145 11 1 0 -0.737508 0.746917 -1.518099 12 8 0 -0.552046 -1.568253 0.931005 13 1 0 -1.498976 -1.619844 1.104113 14 1 0 -0.893516 -1.608114 -1.109072 15 1 0 1.284087 -0.809802 -1.732170 16 1 0 1.482631 -2.092871 -0.547229 17 1 0 1.918147 -0.429332 1.238123 18 1 0 3.014893 -0.148205 -0.102901 19 1 0 1.610660 1.703751 -0.932234 20 1 0 2.000281 1.991337 0.755876 21 1 0 -0.220166 1.157417 1.459067 22 1 0 -0.422859 2.430179 0.266983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292901 1.9251021 1.3846396 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 417.3060689225 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000002 0.000049 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= 6491523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1181 471. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1324 84. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524079273 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 -0.000003908 -0.000009012 0.000017201 2 6 -0.000002373 0.000000536 -0.000002597 3 6 0.000005062 0.000012881 0.000000459 4 6 -0.000007078 -0.000032065 -0.000025206 5 6 0.000017380 0.000017047 0.000033801 6 6 -0.000026386 0.000002556 -0.000017704 7 6 -0.000001332 -0.000003809 -0.000001738 8 1 -0.000000129 0.000002486 0.000000649 9 1 -0.000005367 -0.000005004 0.000002341 10 1 -0.000001375 -0.000004015 -0.000000284 11 1 0.000015139 -0.000002820 -0.000005175 12 8 -0.000007678 -0.000007130 -0.000008398 13 1 0.000001359 0.000001152 -0.000000053 14 1 0.000002053 -0.000014568 -0.000007766 15 1 0.000006262 0.000011769 -0.000000749 16 1 0.000004596 0.000005259 0.000010651 17 1 0.000001190 0.000001171 0.000001123 18 1 0.000003487 0.000001852 -0.000000267 19 1 0.000002074 0.000004414 0.000003029 20 1 -0.000001193 0.000004630 -0.000000100 21 1 0.000000005 0.000007034 -0.000000866 22 1 -0.000001789 0.000005638 0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033801 RMS 0.000009842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020354 RMS 0.000003765 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= -1.28D-07 DEPred=-9.25D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.42D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.00384 0.00491 0.00504 0.00591 Eigenvalues --- 0.01853 0.01948 0.03547 0.03636 0.04040 Eigenvalues --- 0.04487 0.04760 0.04802 0.04819 0.05063 Eigenvalues --- 0.05400 0.05529 0.05590 0.05683 0.06148 Eigenvalues --- 0.06548 0.07579 0.08115 0.08137 0.08277 Eigenvalues --- 0.08488 0.08542 0.10032 0.11912 0.12663 Eigenvalues --- 0.15072 0.15759 0.15953 0.16003 0.16205 Eigenvalues --- 0.18190 0.18404 0.21814 0.26915 0.27729 Eigenvalues --- 0.27993 0.29131 0.29305 0.30043 0.30443 Eigenvalues --- 0.33947 0.34012 0.34080 0.34190 0.34263 Eigenvalues --- 0.34285 0.34340 0.34362 0.34376 0.34401 Eigenvalues --- 0.34468 0.34606 0.36099 0.40644 0.55040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.94769103D-08. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.65757 -1.15142 0.49385 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00029430 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89713 -0.00001 -0.00000 -0.00002 -0.00002 2.89711 R2 2.90347 0.00000 0.00002 0.00000 0.00003 2.90350 R3 2.07056 -0.00000 -0.00001 -0.00000 -0.00001 2.07055 R4 2.06838 0.00000 0.00000 -0.00000 0.00000 2.06838 R5 2.89591 0.00000 0.00001 -0.00001 0.00000 2.89591 R6 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R7 2.06751 -0.00000 0.00001 -0.00001 -0.00001 2.06751 R8 2.89769 -0.00001 -0.00005 0.00000 -0.00004 2.89764 R9 2.06818 0.00000 0.00002 -0.00001 0.00000 2.06818 R10 2.06717 -0.00000 -0.00002 0.00002 -0.00000 2.06717 R11 2.88631 -0.00001 -0.00007 0.00002 -0.00005 2.88626 R12 2.06983 0.00001 0.00003 -0.00000 0.00003 2.06986 R13 2.06651 0.00001 0.00002 -0.00000 0.00002 2.06652 R14 2.91252 0.00002 0.00006 0.00003 0.00009 2.91262 R15 2.72659 -0.00000 0.00007 -0.00004 0.00003 2.72661 R16 2.07387 -0.00001 -0.00004 0.00001 -0.00004 2.07384 R17 2.89333 -0.00000 0.00000 -0.00001 -0.00001 2.89331 R18 2.07506 -0.00001 -0.00003 0.00001 -0.00002 2.07504 R19 2.06796 -0.00000 -0.00004 0.00002 -0.00002 2.06794 R20 2.06475 0.00000 0.00000 0.00000 0.00001 2.06475 R21 2.06717 -0.00000 0.00002 -0.00002 -0.00000 2.06717 R22 1.82170 -0.00000 0.00000 -0.00001 -0.00001 1.82170 A1 1.95661 0.00000 0.00003 0.00004 0.00007 1.95667 A2 1.91094 0.00000 0.00003 -0.00001 0.00002 1.91096 A3 1.92320 -0.00000 0.00000 -0.00001 -0.00000 1.92320 A4 1.90354 -0.00001 -0.00004 -0.00004 -0.00008 1.90346 A5 1.90716 -0.00000 -0.00005 0.00002 -0.00003 1.90712 A6 1.85977 0.00000 0.00003 -0.00000 0.00002 1.85979 A7 1.94406 0.00000 -0.00001 0.00001 0.00001 1.94407 A8 1.90570 -0.00000 0.00001 0.00001 0.00002 1.90572 A9 1.92168 -0.00000 -0.00000 -0.00002 -0.00003 1.92165 A10 1.90658 -0.00000 -0.00006 0.00005 -0.00001 1.90657 A11 1.92410 0.00000 0.00006 -0.00005 0.00001 1.92411 A12 1.85965 0.00000 -0.00000 0.00000 0.00000 1.85965 A13 1.94185 0.00000 0.00000 -0.00002 -0.00001 1.94184 A14 1.90962 0.00000 0.00001 0.00001 0.00002 1.90964 A15 1.92553 -0.00000 0.00002 -0.00001 0.00001 1.92554 A16 1.91055 -0.00000 0.00000 -0.00003 -0.00003 1.91052 A17 1.91322 0.00000 -0.00003 0.00005 0.00002 1.91324 A18 1.86129 0.00000 0.00000 -0.00001 -0.00001 1.86128 A19 1.96676 0.00000 -0.00002 0.00006 0.00004 1.96680 A20 1.91068 0.00000 0.00006 -0.00005 0.00001 1.91068 A21 1.93373 -0.00000 0.00000 -0.00001 -0.00001 1.93372 A22 1.88172 -0.00000 -0.00008 0.00001 -0.00007 1.88165 A23 1.90266 0.00001 0.00007 0.00004 0.00011 1.90277 A24 1.86481 -0.00000 -0.00004 -0.00005 -0.00010 1.86472 A25 1.94647 -0.00000 -0.00009 0.00007 -0.00002 1.94645 A26 1.86800 0.00001 0.00013 -0.00007 0.00006 1.86806 A27 1.90146 0.00000 0.00000 0.00008 0.00008 1.90154 A28 1.96283 -0.00001 -0.00011 0.00004 -0.00007 1.96276 A29 1.89355 0.00000 0.00004 -0.00000 0.00004 1.89358 A30 1.89004 -0.00000 0.00004 -0.00012 -0.00008 1.88996 A31 1.94330 -0.00000 -0.00006 0.00002 -0.00004 1.94325 A32 1.95602 -0.00000 -0.00004 0.00001 -0.00003 1.95599 A33 1.88065 0.00000 0.00005 0.00002 0.00007 1.88072 A34 1.96269 0.00001 0.00001 -0.00001 0.00001 1.96269 A35 1.83752 -0.00000 0.00003 -0.00005 -0.00001 1.83751 A36 1.87651 -0.00000 0.00002 -0.00000 0.00002 1.87652 A37 1.94961 0.00000 -0.00003 0.00002 -0.00002 1.94960 A38 1.93150 -0.00000 -0.00005 0.00002 -0.00003 1.93147 A39 1.94554 -0.00000 -0.00001 -0.00000 -0.00001 1.94553 A40 1.86703 0.00000 0.00011 -0.00006 0.00005 1.86708 A41 1.88675 -0.00000 -0.00001 -0.00001 -0.00002 1.88673 A42 1.88011 0.00000 0.00001 0.00002 0.00003 1.88013 A43 1.89467 -0.00001 -0.00004 -0.00002 -0.00007 1.89460 D1 -0.95813 0.00000 0.00009 -0.00003 0.00006 -0.95807 D2 1.14900 0.00000 0.00002 0.00004 0.00007 1.14906 D3 -3.09824 -0.00000 0.00002 0.00004 0.00006 -3.09817 D4 1.15685 -0.00000 0.00008 -0.00006 0.00002 1.15687 D5 -3.01921 -0.00000 0.00001 0.00002 0.00003 -3.01918 D6 -0.98325 -0.00000 0.00001 0.00001 0.00002 -0.98323 D7 -3.08628 0.00000 0.00013 -0.00007 0.00006 -3.08622 D8 -0.97915 0.00000 0.00006 -0.00000 0.00006 -0.97909 D9 1.05681 0.00000 0.00006 -0.00000 0.00006 1.05687 D10 0.94526 -0.00000 0.00005 -0.00012 -0.00007 0.94519 D11 -3.12247 0.00000 -0.00001 -0.00010 -0.00012 -3.12259 D12 -1.06144 0.00000 0.00002 -0.00009 -0.00007 -1.06151 D13 -1.17398 -0.00000 0.00002 -0.00011 -0.00009 -1.17406 D14 1.04148 0.00000 -0.00005 -0.00009 -0.00014 1.04134 D15 3.10251 -0.00000 -0.00002 -0.00007 -0.00009 3.10242 D16 3.08255 -0.00000 0.00004 -0.00009 -0.00005 3.08250 D17 -0.98519 0.00000 -0.00003 -0.00008 -0.00010 -0.98529 D18 1.07585 0.00000 0.00000 -0.00006 -0.00005 1.07579 D19 0.94637 -0.00000 -0.00008 0.00002 -0.00006 0.94632 D20 -1.16690 -0.00000 -0.00009 0.00006 -0.00003 -1.16693 D21 3.07380 -0.00000 -0.00011 0.00008 -0.00003 3.07377 D22 -1.16024 -0.00000 -0.00005 -0.00003 -0.00007 -1.16032 D23 3.00967 -0.00000 -0.00006 0.00001 -0.00004 3.00962 D24 0.96718 -0.00000 -0.00007 0.00002 -0.00005 0.96713 D25 3.08508 -0.00000 -0.00005 -0.00003 -0.00008 3.08501 D26 0.97181 -0.00000 -0.00006 0.00001 -0.00005 0.97176 D27 -1.07068 -0.00000 -0.00007 0.00002 -0.00005 -1.07073 D28 -0.94563 0.00000 -0.00013 0.00008 -0.00004 -0.94568 D29 1.14823 0.00000 -0.00019 0.00010 -0.00010 1.14813 D30 -3.08269 -0.00001 -0.00021 -0.00000 -0.00022 -3.08291 D31 1.16709 0.00000 -0.00011 0.00007 -0.00004 1.16705 D32 -3.02223 0.00000 -0.00018 0.00008 -0.00010 -3.02233 D33 -0.96996 -0.00000 -0.00020 -0.00002 -0.00022 -0.97018 D34 -3.08019 0.00000 -0.00013 0.00007 -0.00006 -3.08025 D35 -0.98633 -0.00000 -0.00020 0.00008 -0.00012 -0.98645 D36 1.06594 -0.00001 -0.00022 -0.00002 -0.00024 1.06570 D37 0.93572 -0.00000 0.00025 -0.00019 0.00006 0.93578 D38 -1.21785 0.00000 0.00036 -0.00023 0.00013 -1.21772 D39 3.02535 0.00000 0.00024 -0.00009 0.00015 3.02550 D40 -1.17476 -0.00000 0.00024 -0.00017 0.00007 -1.17469 D41 2.95486 -0.00000 0.00035 -0.00022 0.00013 2.95499 D42 0.91487 -0.00000 0.00023 -0.00007 0.00016 0.91502 D43 3.09014 -0.00000 0.00029 -0.00013 0.00016 3.09031 D44 0.93658 0.00000 0.00041 -0.00018 0.00023 0.93680 D45 -1.10341 0.00000 0.00028 -0.00004 0.00025 -1.10317 D46 -0.92646 0.00000 -0.00019 0.00023 0.00003 -0.92643 D47 -3.13827 0.00000 -0.00010 0.00020 0.00011 -3.13817 D48 1.10677 0.00000 -0.00015 0.00024 0.00009 1.10686 D49 1.17221 0.00000 -0.00017 0.00022 0.00005 1.17226 D50 -1.03959 0.00000 -0.00008 0.00020 0.00012 -1.03947 D51 -3.07774 0.00000 -0.00012 0.00023 0.00011 -3.07763 D52 -3.02076 -0.00000 -0.00016 0.00009 -0.00007 -3.02084 D53 1.05061 -0.00000 -0.00007 0.00007 0.00000 1.05061 D54 -0.98753 -0.00000 -0.00011 0.00010 -0.00001 -0.98754 D55 -3.03995 0.00000 0.00151 0.00007 0.00158 -3.03837 D56 1.09981 0.00000 0.00161 0.00000 0.00161 1.10142 D57 -0.99244 0.00001 0.00161 0.00006 0.00167 -0.99077 D58 -1.02572 -0.00000 -0.00049 -0.00022 -0.00071 -1.02643 D59 1.05252 -0.00000 -0.00040 -0.00027 -0.00067 1.05185 D60 -3.13862 0.00000 -0.00044 -0.00022 -0.00066 -3.13928 D61 1.17925 -0.00000 -0.00060 -0.00019 -0.00079 1.17846 D62 -3.02569 -0.00000 -0.00051 -0.00024 -0.00075 -3.02645 D63 -0.93365 -0.00000 -0.00055 -0.00020 -0.00074 -0.93439 D64 -3.08921 -0.00000 -0.00054 -0.00025 -0.00079 -3.09000 D65 -1.01097 -0.00000 -0.00045 -0.00030 -0.00075 -1.01173 D66 1.08108 -0.00000 -0.00049 -0.00026 -0.00075 1.08033 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001830 0.001800 NO RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.801466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013471 0.006592 -0.001830 2 6 0 -0.001481 0.000266 1.531194 3 6 0 1.429767 -0.005199 2.078831 4 6 0 2.250218 1.154661 1.501946 5 6 0 2.240500 1.180867 -0.025141 6 6 0 0.803240 1.171683 -0.581717 7 6 0 0.768695 1.192774 -2.112257 8 1 0 1.159294 0.263751 -2.538699 9 1 0 -0.256614 1.303193 -2.473321 10 1 0 1.354782 2.024200 -2.514562 11 1 0 0.349924 2.107158 -0.227976 12 8 0 3.011945 0.046472 -0.472211 13 1 0 3.098943 0.093423 -1.431128 14 1 0 2.741162 2.094863 -0.369084 15 1 0 1.837468 2.105466 1.855977 16 1 0 3.285559 1.109158 1.851036 17 1 0 1.912357 -0.954416 1.826089 18 1 0 1.419050 0.059860 3.170743 19 1 0 -0.526059 0.890525 1.899572 20 1 0 -0.554296 -0.865425 1.907999 21 1 0 0.396971 -0.938483 -0.374525 22 1 0 -1.041966 0.067278 -0.371336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533084 0.000000 3 C 2.532238 1.532451 0.000000 4 C 2.950202 2.530539 1.533366 0.000000 5 C 2.541624 2.973630 2.547693 1.527342 0.000000 6 C 1.536464 2.546406 2.975921 2.536865 1.541291 7 C 2.544153 3.910241 4.408784 3.906254 2.553900 8 H 2.806637 4.240383 4.633258 4.279094 2.885842 9 H 2.801528 4.218868 5.027709 4.702022 3.499161 10 H 3.500954 4.722701 5.022285 4.205976 2.773612 11 H 2.143729 2.767157 3.308999 2.740620 2.115050 12 O 3.062024 3.618908 3.002295 2.388640 1.442862 13 H 3.426012 4.289132 3.887890 3.232566 1.973894 14 H 3.476169 3.939604 3.481710 2.150757 1.097427 15 H 3.358972 2.814086 2.161201 1.095322 2.134461 16 H 3.941112 3.483758 2.176613 1.093557 2.148798 17 H 2.823763 2.158971 1.094433 2.160422 2.845024 18 H 3.481404 2.170157 1.093901 2.162016 3.484984 19 H 2.158568 1.097017 2.158637 2.817018 3.382702 20 H 2.168029 1.094078 2.169257 3.480075 3.966765 21 H 1.095688 2.161430 2.820752 3.367033 2.830603 22 H 1.094540 2.169497 3.481097 3.940819 3.483463 6 7 8 9 10 6 C 0.000000 7 C 1.531075 0.000000 8 H 2.186525 1.094305 0.000000 9 H 2.172268 1.092620 1.757700 0.000000 10 H 2.183318 1.093899 1.771434 1.765828 0.000000 11 H 1.098063 2.135880 3.064746 2.460857 2.499020 12 O 2.481223 3.005982 2.783864 4.033270 3.290714 13 H 2.674770 2.665064 2.240082 3.716110 2.818479 14 H 2.157085 2.782632 3.250001 3.747160 2.555409 15 H 2.807834 4.209770 4.813004 4.875617 4.397864 16 H 3.476220 4.695667 4.950302 5.593273 4.860417 17 H 3.398230 4.629142 4.593736 5.318473 5.293798 18 H 3.961859 5.442109 5.718984 6.017407 6.015435 19 H 2.828937 4.226408 4.788686 4.400578 4.930250 20 H 3.491618 4.706267 4.897402 4.897701 5.617255 21 H 2.158884 2.774914 2.590396 3.139622 3.778181 22 H 2.160730 2.752461 3.095417 2.561758 3.763956 11 12 13 14 15 11 H 0.000000 12 O 3.375268 0.000000 13 H 3.613836 0.964000 0.000000 14 H 2.395429 2.068783 2.293840 0.000000 15 H 2.560400 3.322546 4.055206 2.401598 0.000000 16 H 3.733128 2.569366 3.440806 2.489361 1.757732 17 H 4.004199 2.737344 3.621521 3.847571 3.060944 18 H 4.109227 3.976004 4.899019 4.291805 2.467425 19 H 2.602691 4.342264 4.986941 4.155955 2.657864 20 H 3.770444 4.383495 5.041360 4.980808 3.814372 21 H 3.049527 2.796027 3.079268 3.833594 4.039281 22 H 2.473665 4.055219 4.274456 4.292221 4.172082 16 17 18 19 20 16 H 0.000000 17 H 2.478839 0.000000 18 H 2.515254 1.755051 0.000000 19 H 3.818192 3.058608 2.467657 0.000000 20 H 4.318183 2.469616 2.518883 1.756197 0.000000 21 H 4.182092 2.671956 3.822337 3.060845 2.473896 22 H 4.975130 3.821067 4.313117 2.470004 2.510602 21 22 21 H 0.000000 22 H 1.755592 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 -0.057862 1.407512 0.404646 2 6 0 1.439847 1.332564 0.085903 3 6 0 1.963069 -0.103716 0.194276 4 6 0 1.141098 -1.062014 -0.675921 5 6 0 -0.355148 -0.992502 -0.377275 6 6 0 -0.883864 0.452261 -0.470532 7 6 0 -2.382155 0.547205 -0.170028 8 1 0 -2.600261 0.316604 0.877233 9 1 0 -2.749582 1.559047 -0.357088 10 1 0 -2.960394 -0.138188 -0.796519 11 1 0 -0.737574 0.746915 -1.518158 12 8 0 -0.552164 -1.568152 0.931030 13 1 0 -1.499147 -1.621010 1.103435 14 1 0 -0.893586 -1.608149 -1.108993 15 1 0 1.283990 -0.809725 -1.732170 16 1 0 1.482666 -2.092878 -0.547406 17 1 0 1.918093 -0.429480 1.238134 18 1 0 3.014901 -0.148369 -0.102833 19 1 0 1.610859 1.703715 -0.932159 20 1 0 2.000338 1.991220 0.755999 21 1 0 -0.220195 1.157435 1.458990 22 1 0 -0.422711 2.430217 0.266884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292986 1.9250912 1.3846294 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 417.3050251833 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000021 0.000003 0.000022 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1249 406. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1248 369. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524079286 A.U. after 7 cycles NFock= 7 Conv=0.13D-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 -0.000001426 0.000002896 0.000005730 2 6 -0.000000381 0.000001313 -0.000000318 3 6 0.000001413 0.000004829 -0.000001614 4 6 -0.000000945 -0.000001317 -0.000005858 5 6 0.000006859 -0.000000791 0.000008202 6 6 -0.000006169 -0.000004871 -0.000006074 7 6 0.000000244 0.000002194 0.000003425 8 1 -0.000003579 -0.000002499 -0.000000435 9 1 -0.000002743 -0.000002592 -0.000000393 10 1 -0.000000731 -0.000003653 -0.000001402 11 1 0.000005395 0.000000373 -0.000000834 12 8 -0.000002793 -0.000005708 -0.000003659 13 1 -0.000001588 -0.000005459 -0.000001721 14 1 -0.000000088 -0.000002621 -0.000001692 15 1 0.000004051 0.000003596 0.000000064 16 1 0.000003265 0.000000526 -0.000001296 17 1 -0.000001408 -0.000000852 0.000001148 18 1 0.000003186 0.000003472 -0.000000737 19 1 0.000002693 0.000003724 0.000001672 20 1 -0.000001960 0.000003649 0.000002614 21 1 -0.000001818 0.000000930 0.000001169 22 1 -0.000001478 0.000002859 0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008202 RMS 0.000003151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004276 RMS 0.000001134 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= -1.29D-08 DEPred=-1.80D-08 R= 7.15D-01 Trust test= 7.15D-01 RLast= 3.67D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00231 0.00332 0.00488 0.00507 0.00595 Eigenvalues --- 0.01841 0.01940 0.03555 0.03651 0.04032 Eigenvalues --- 0.04492 0.04726 0.04782 0.04814 0.05101 Eigenvalues --- 0.05395 0.05536 0.05581 0.05622 0.06122 Eigenvalues --- 0.06451 0.07587 0.08116 0.08136 0.08277 Eigenvalues --- 0.08366 0.08587 0.10007 0.11940 0.12694 Eigenvalues --- 0.15118 0.15849 0.15966 0.16002 0.16221 Eigenvalues --- 0.18031 0.18415 0.21892 0.26794 0.27720 Eigenvalues --- 0.28003 0.29109 0.29239 0.30043 0.30298 Eigenvalues --- 0.33951 0.34015 0.34073 0.34189 0.34267 Eigenvalues --- 0.34287 0.34340 0.34352 0.34375 0.34410 Eigenvalues --- 0.34502 0.34636 0.35145 0.40605 0.54975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.09400198D-10. 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: 1.14762 -0.17811 0.03048 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 -0.00000 -0.00000 -0.00000 -0.00000 2.89710 R2 2.90350 -0.00000 0.00000 -0.00000 -0.00000 2.90349 R3 2.07055 0.00000 -0.00000 0.00000 0.00000 2.07055 R4 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R5 2.89591 0.00000 -0.00000 0.00001 0.00001 2.89592 R6 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 R7 2.06751 0.00000 -0.00000 0.00000 0.00000 2.06751 R8 2.89764 -0.00000 -0.00001 -0.00000 -0.00001 2.89763 R9 2.06818 0.00000 -0.00000 0.00000 0.00000 2.06818 R10 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 R11 2.88626 -0.00000 -0.00001 -0.00001 -0.00002 2.88624 R12 2.06986 0.00000 0.00000 0.00000 0.00001 2.06987 R13 2.06652 0.00000 0.00000 0.00000 0.00001 2.06653 R14 2.91262 0.00000 0.00001 0.00001 0.00002 2.91264 R15 2.72661 0.00000 0.00000 0.00001 0.00001 2.72662 R16 2.07384 -0.00000 -0.00000 0.00000 -0.00000 2.07383 R17 2.89331 -0.00000 -0.00000 -0.00000 -0.00001 2.89331 R18 2.07504 -0.00000 -0.00000 -0.00000 -0.00001 2.07503 R19 2.06794 -0.00000 -0.00000 0.00000 -0.00000 2.06794 R20 2.06475 0.00000 0.00000 0.00000 0.00000 2.06476 R21 2.06717 -0.00000 -0.00000 -0.00000 -0.00000 2.06717 R22 1.82170 0.00000 -0.00000 0.00000 0.00000 1.82170 A1 1.95667 0.00000 0.00001 -0.00000 0.00001 1.95668 A2 1.91096 0.00000 0.00000 0.00000 0.00001 1.91097 A3 1.92320 0.00000 -0.00000 0.00000 0.00000 1.92320 A4 1.90346 -0.00000 -0.00001 -0.00001 -0.00002 1.90344 A5 1.90712 0.00000 -0.00000 0.00000 -0.00000 1.90712 A6 1.85979 0.00000 0.00000 -0.00000 0.00000 1.85979 A7 1.94407 -0.00000 0.00000 0.00001 0.00001 1.94408 A8 1.90572 0.00000 0.00000 -0.00000 -0.00000 1.90572 A9 1.92165 -0.00000 -0.00001 0.00000 -0.00000 1.92165 A10 1.90657 -0.00000 -0.00000 -0.00001 -0.00001 1.90656 A11 1.92411 0.00000 0.00000 0.00001 0.00001 1.92413 A12 1.85965 -0.00000 0.00000 -0.00000 -0.00000 1.85965 A13 1.94184 0.00000 -0.00000 0.00001 0.00001 1.94185 A14 1.90964 -0.00000 0.00000 -0.00001 -0.00001 1.90963 A15 1.92554 0.00000 0.00000 0.00000 0.00001 1.92554 A16 1.91052 0.00000 -0.00000 0.00001 0.00000 1.91053 A17 1.91324 -0.00000 0.00000 -0.00002 -0.00001 1.91323 A18 1.86128 0.00000 -0.00000 -0.00000 -0.00000 1.86128 A19 1.96680 -0.00000 0.00001 -0.00002 -0.00001 1.96679 A20 1.91068 0.00000 0.00000 0.00001 0.00001 1.91070 A21 1.93372 0.00000 -0.00000 0.00001 0.00000 1.93372 A22 1.88165 0.00000 -0.00001 0.00002 0.00001 1.88166 A23 1.90277 0.00000 0.00002 -0.00000 0.00001 1.90278 A24 1.86472 -0.00000 -0.00002 -0.00001 -0.00002 1.86469 A25 1.94645 0.00000 -0.00000 -0.00002 -0.00002 1.94643 A26 1.86806 0.00000 0.00000 0.00002 0.00002 1.86808 A27 1.90154 -0.00000 0.00001 -0.00001 -0.00000 1.90154 A28 1.96276 -0.00000 -0.00000 -0.00001 -0.00002 1.96274 A29 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A30 1.88996 0.00000 -0.00001 0.00003 0.00002 1.88998 A31 1.94325 -0.00000 -0.00000 -0.00000 -0.00001 1.94325 A32 1.95599 -0.00000 -0.00000 0.00002 0.00001 1.95600 A33 1.88072 0.00000 0.00001 -0.00000 0.00001 1.88073 A34 1.96269 0.00000 0.00000 0.00002 0.00002 1.96271 A35 1.83751 -0.00000 -0.00001 -0.00002 -0.00003 1.83748 A36 1.87652 -0.00000 0.00000 -0.00001 -0.00001 1.87652 A37 1.94960 0.00000 0.00000 0.00001 0.00001 1.94960 A38 1.93147 0.00000 -0.00000 0.00000 -0.00000 1.93147 A39 1.94553 0.00000 -0.00000 0.00000 0.00000 1.94553 A40 1.86708 -0.00000 -0.00000 -0.00001 -0.00001 1.86707 A41 1.88673 -0.00000 -0.00000 0.00000 -0.00000 1.88673 A42 1.88013 0.00000 0.00001 0.00000 0.00001 1.88014 A43 1.89460 0.00000 -0.00001 0.00001 0.00001 1.89461 D1 -0.95807 0.00000 0.00001 0.00004 0.00005 -0.95802 D2 1.14906 0.00000 0.00001 0.00003 0.00004 1.14910 D3 -3.09817 0.00000 0.00001 0.00002 0.00003 -3.09814 D4 1.15687 0.00000 0.00000 0.00004 0.00004 1.15691 D5 -3.01918 -0.00000 0.00001 0.00002 0.00003 -3.01916 D6 -0.98323 -0.00000 0.00000 0.00002 0.00002 -0.98321 D7 -3.08622 0.00000 0.00001 0.00004 0.00005 -3.08617 D8 -0.97909 0.00000 0.00001 0.00002 0.00003 -0.97905 D9 1.05687 -0.00000 0.00001 0.00002 0.00003 1.05689 D10 0.94519 -0.00000 -0.00001 0.00001 -0.00000 0.94519 D11 -3.12259 0.00000 -0.00002 0.00004 0.00003 -3.12256 D12 -1.06151 0.00000 -0.00001 0.00004 0.00003 -1.06148 D13 -1.17406 -0.00000 -0.00002 0.00001 -0.00000 -1.17407 D14 1.04134 0.00000 -0.00002 0.00004 0.00003 1.04136 D15 3.10242 0.00000 -0.00001 0.00004 0.00003 3.10245 D16 3.08250 -0.00000 -0.00001 0.00002 0.00001 3.08250 D17 -0.98529 0.00000 -0.00001 0.00005 0.00004 -0.98525 D18 1.07579 0.00000 -0.00001 0.00005 0.00004 1.07583 D19 0.94632 0.00000 -0.00001 -0.00003 -0.00004 0.94628 D20 -1.16693 -0.00000 -0.00000 -0.00004 -0.00005 -1.16698 D21 3.07377 -0.00000 -0.00000 -0.00004 -0.00004 3.07372 D22 -1.16032 0.00000 -0.00001 -0.00002 -0.00003 -1.16035 D23 3.00962 -0.00000 -0.00001 -0.00003 -0.00004 3.00958 D24 0.96713 -0.00000 -0.00001 -0.00003 -0.00004 0.96710 D25 3.08501 0.00000 -0.00001 -0.00002 -0.00003 3.08498 D26 0.97176 -0.00000 -0.00001 -0.00003 -0.00004 0.97172 D27 -1.07073 -0.00000 -0.00001 -0.00002 -0.00003 -1.07076 D28 -0.94568 -0.00000 -0.00000 -0.00002 -0.00002 -0.94570 D29 1.14813 0.00000 -0.00001 -0.00001 -0.00001 1.14811 D30 -3.08291 -0.00000 -0.00003 -0.00001 -0.00003 -3.08294 D31 1.16705 -0.00000 -0.00000 -0.00002 -0.00002 1.16703 D32 -3.02233 0.00000 -0.00001 -0.00000 -0.00001 -3.02234 D33 -0.97018 -0.00000 -0.00003 -0.00000 -0.00003 -0.97021 D34 -3.08025 -0.00000 -0.00001 -0.00002 -0.00003 -3.08028 D35 -0.98645 -0.00000 -0.00001 -0.00001 -0.00002 -0.98647 D36 1.06570 -0.00000 -0.00003 -0.00001 -0.00004 1.06566 D37 0.93578 0.00000 0.00000 0.00006 0.00006 0.93585 D38 -1.21772 0.00000 0.00000 0.00008 0.00008 -1.21764 D39 3.02550 -0.00000 0.00001 0.00004 0.00005 3.02554 D40 -1.17469 -0.00000 0.00000 0.00005 0.00005 -1.17464 D41 2.95499 0.00000 0.00000 0.00007 0.00007 2.95507 D42 0.91502 -0.00000 0.00001 0.00003 0.00004 0.91506 D43 3.09031 0.00000 0.00002 0.00005 0.00007 3.09037 D44 0.93680 0.00000 0.00002 0.00007 0.00009 0.93689 D45 -1.10317 -0.00000 0.00003 0.00003 0.00005 -1.10311 D46 -0.92643 -0.00000 0.00001 -0.00007 -0.00005 -0.92648 D47 -3.13817 -0.00000 0.00002 -0.00010 -0.00008 -3.13825 D48 1.10686 -0.00000 0.00002 -0.00008 -0.00006 1.10680 D49 1.17226 0.00000 0.00001 -0.00006 -0.00005 1.17221 D50 -1.03947 -0.00000 0.00002 -0.00010 -0.00008 -1.03955 D51 -3.07763 0.00000 0.00002 -0.00008 -0.00006 -3.07769 D52 -3.02084 0.00000 -0.00000 -0.00003 -0.00004 -3.02087 D53 1.05061 -0.00000 0.00000 -0.00007 -0.00006 1.05055 D54 -0.98754 0.00000 0.00000 -0.00005 -0.00005 -0.98759 D55 -3.03837 0.00000 0.00009 -0.00004 0.00005 -3.03832 D56 1.10142 -0.00000 0.00009 -0.00002 0.00007 1.10149 D57 -0.99077 0.00000 0.00010 -0.00003 0.00007 -0.99070 D58 -1.02643 0.00000 -0.00010 -0.00002 -0.00012 -1.02655 D59 1.05185 -0.00000 -0.00010 -0.00003 -0.00013 1.05172 D60 -3.13928 0.00000 -0.00009 -0.00002 -0.00012 -3.13940 D61 1.17846 0.00000 -0.00010 0.00000 -0.00010 1.17836 D62 -3.02645 -0.00000 -0.00010 -0.00001 -0.00012 -3.02656 D63 -0.93439 0.00000 -0.00010 -0.00000 -0.00010 -0.93449 D64 -3.09000 -0.00000 -0.00011 -0.00002 -0.00013 -3.09014 D65 -1.01173 -0.00000 -0.00011 -0.00004 -0.00015 -1.01187 D66 1.08033 -0.00000 -0.00011 -0.00003 -0.00014 1.08020 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-9.704861D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5365 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,19) 1.097 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5273 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5413 -DE/DX = 0.0 ! ! R15 R(5,12) 1.4429 -DE/DX = 0.0 ! ! R16 R(5,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5311 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0981 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0926 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0939 -DE/DX = 0.0 ! ! R22 R(12,13) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1092 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.4901 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.1912 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.0603 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2702 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.5581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.387 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.1898 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.1027 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.2384 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2436 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.5501 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.259 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.4142 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.3252 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.4649 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.6207 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.6436 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.6893 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.4741 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.7939 -DE/DX = 0.0 ! ! A22 A(5,4,15) 107.8108 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.0207 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.8405 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5234 -DE/DX = 0.0 ! ! A26 A(4,5,12) 107.032 -DE/DX = 0.0 ! ! A27 A(4,5,14) 108.95 -DE/DX = 0.0 ! ! A28 A(6,5,12) 112.4577 -DE/DX = 0.0 ! ! A29 A(6,5,14) 108.4942 -DE/DX = 0.0 ! ! A30 A(12,5,14) 108.2865 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.3402 -DE/DX = 0.0 ! ! A32 A(1,6,7) 112.0699 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.7574 -DE/DX = 0.0 ! ! A34 A(5,6,7) 112.454 -DE/DX = 0.0 ! ! A35 A(5,6,11) 105.2814 -DE/DX = 0.0 ! ! A36 A(7,6,11) 107.5169 -DE/DX = 0.0 ! ! A37 A(6,7,8) 111.7037 -DE/DX = 0.0 ! ! A38 A(6,7,9) 110.6651 -DE/DX = 0.0 ! ! A39 A(6,7,10) 111.4707 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.9758 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.1016 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.7237 -DE/DX = 0.0 ! ! A43 A(5,12,13) 108.5526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8934 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.8364 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.5122 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.2839 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -172.9863 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.335 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8272 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.0974 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.5539 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.1556 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -178.9112 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.8201 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -67.2689 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 59.6643 -DE/DX = 0.0 ! ! D15 D(21,1,6,11) 177.7555 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.6141 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -56.4527 -DE/DX = 0.0 ! ! D18 D(22,1,6,11) 61.6384 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.22 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -66.86 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 176.1139 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.4813 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 172.4387 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.4126 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 176.7578 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 55.6777 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -61.3483 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.1834 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 65.7829 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -176.6376 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.867 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.1667 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.5872 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -176.4855 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -56.5192 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 61.0603 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 53.6165 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -69.7702 -DE/DX = 0.0 ! ! D39 D(3,4,5,14) 173.3481 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -67.3047 -DE/DX = 0.0 ! ! D41 D(15,4,5,12) 169.3087 -DE/DX = 0.0 ! ! D42 D(15,4,5,14) 52.427 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 177.0614 -DE/DX = 0.0 ! ! D44 D(16,4,5,12) 53.6748 -DE/DX = 0.0 ! ! D45 D(16,4,5,14) -63.2069 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -53.0805 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -179.8037 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 63.4187 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 67.1657 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -59.5575 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -176.3351 -DE/DX = 0.0 ! ! D52 D(14,5,6,1) -173.0811 -DE/DX = 0.0 ! ! D53 D(14,5,6,7) 60.1957 -DE/DX = 0.0 ! ! D54 D(14,5,6,11) -56.582 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) -174.0855 -DE/DX = 0.0 ! ! D56 D(6,5,12,13) 63.1066 -DE/DX = 0.0 ! ! D57 D(14,5,12,13) -56.767 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -58.8102 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 60.2664 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) -179.8676 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 67.5209 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) -173.4026 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -53.5366 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) -177.0442 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -57.9676 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 61.8984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013471 0.006592 -0.001830 2 6 0 -0.001481 0.000266 1.531194 3 6 0 1.429767 -0.005199 2.078831 4 6 0 2.250218 1.154661 1.501946 5 6 0 2.240500 1.180867 -0.025141 6 6 0 0.803240 1.171683 -0.581717 7 6 0 0.768695 1.192774 -2.112257 8 1 0 1.159294 0.263751 -2.538699 9 1 0 -0.256614 1.303193 -2.473321 10 1 0 1.354782 2.024200 -2.514562 11 1 0 0.349924 2.107158 -0.227976 12 8 0 3.011945 0.046472 -0.472211 13 1 0 3.098943 0.093423 -1.431128 14 1 0 2.741162 2.094863 -0.369084 15 1 0 1.837468 2.105466 1.855977 16 1 0 3.285559 1.109158 1.851036 17 1 0 1.912357 -0.954416 1.826089 18 1 0 1.419050 0.059860 3.170743 19 1 0 -0.526059 0.890525 1.899572 20 1 0 -0.554296 -0.865425 1.907999 21 1 0 0.396971 -0.938483 -0.374525 22 1 0 -1.041966 0.067278 -0.371336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533084 0.000000 3 C 2.532238 1.532451 0.000000 4 C 2.950202 2.530539 1.533366 0.000000 5 C 2.541624 2.973630 2.547693 1.527342 0.000000 6 C 1.536464 2.546406 2.975921 2.536865 1.541291 7 C 2.544153 3.910241 4.408784 3.906254 2.553900 8 H 2.806637 4.240383 4.633258 4.279094 2.885842 9 H 2.801528 4.218868 5.027709 4.702022 3.499161 10 H 3.500954 4.722701 5.022285 4.205976 2.773612 11 H 2.143729 2.767157 3.308999 2.740620 2.115050 12 O 3.062024 3.618908 3.002295 2.388640 1.442862 13 H 3.426012 4.289132 3.887890 3.232566 1.973894 14 H 3.476169 3.939604 3.481710 2.150757 1.097427 15 H 3.358972 2.814086 2.161201 1.095322 2.134461 16 H 3.941112 3.483758 2.176613 1.093557 2.148798 17 H 2.823763 2.158971 1.094433 2.160422 2.845024 18 H 3.481404 2.170157 1.093901 2.162016 3.484984 19 H 2.158568 1.097017 2.158637 2.817018 3.382702 20 H 2.168029 1.094078 2.169257 3.480075 3.966765 21 H 1.095688 2.161430 2.820752 3.367033 2.830603 22 H 1.094540 2.169497 3.481097 3.940819 3.483463 6 7 8 9 10 6 C 0.000000 7 C 1.531075 0.000000 8 H 2.186525 1.094305 0.000000 9 H 2.172268 1.092620 1.757700 0.000000 10 H 2.183318 1.093899 1.771434 1.765828 0.000000 11 H 1.098063 2.135880 3.064746 2.460857 2.499020 12 O 2.481223 3.005982 2.783864 4.033270 3.290714 13 H 2.674770 2.665064 2.240082 3.716110 2.818479 14 H 2.157085 2.782632 3.250001 3.747160 2.555409 15 H 2.807834 4.209770 4.813004 4.875617 4.397864 16 H 3.476220 4.695667 4.950302 5.593273 4.860417 17 H 3.398230 4.629142 4.593736 5.318473 5.293798 18 H 3.961859 5.442109 5.718984 6.017407 6.015435 19 H 2.828937 4.226408 4.788686 4.400578 4.930250 20 H 3.491618 4.706267 4.897402 4.897701 5.617255 21 H 2.158884 2.774914 2.590396 3.139622 3.778181 22 H 2.160730 2.752461 3.095417 2.561758 3.763956 11 12 13 14 15 11 H 0.000000 12 O 3.375268 0.000000 13 H 3.613836 0.964000 0.000000 14 H 2.395429 2.068783 2.293840 0.000000 15 H 2.560400 3.322546 4.055206 2.401598 0.000000 16 H 3.733128 2.569366 3.440806 2.489361 1.757732 17 H 4.004199 2.737344 3.621521 3.847571 3.060944 18 H 4.109227 3.976004 4.899019 4.291805 2.467425 19 H 2.602691 4.342264 4.986941 4.155955 2.657864 20 H 3.770444 4.383495 5.041360 4.980808 3.814372 21 H 3.049527 2.796027 3.079268 3.833594 4.039281 22 H 2.473665 4.055219 4.274456 4.292221 4.172082 16 17 18 19 20 16 H 0.000000 17 H 2.478839 0.000000 18 H 2.515254 1.755051 0.000000 19 H 3.818192 3.058608 2.467657 0.000000 20 H 4.318183 2.469616 2.518883 1.756197 0.000000 21 H 4.182092 2.671956 3.822337 3.060845 2.473896 22 H 4.975130 3.821067 4.313117 2.470004 2.510602 21 22 21 H 0.000000 22 H 1.755592 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 -0.057862 1.407512 0.404646 2 6 0 1.439847 1.332564 0.085903 3 6 0 1.963069 -0.103716 0.194276 4 6 0 1.141098 -1.062014 -0.675921 5 6 0 -0.355148 -0.992502 -0.377275 6 6 0 -0.883864 0.452261 -0.470532 7 6 0 -2.382155 0.547205 -0.170028 8 1 0 -2.600261 0.316604 0.877233 9 1 0 -2.749582 1.559047 -0.357088 10 1 0 -2.960394 -0.138188 -0.796519 11 1 0 -0.737574 0.746915 -1.518158 12 8 0 -0.552164 -1.568152 0.931030 13 1 0 -1.499147 -1.621010 1.103435 14 1 0 -0.893586 -1.608149 -1.108993 15 1 0 1.283990 -0.809725 -1.732170 16 1 0 1.482666 -2.092878 -0.547406 17 1 0 1.918093 -0.429480 1.238134 18 1 0 3.014901 -0.148369 -0.102833 19 1 0 1.610859 1.703715 -0.932159 20 1 0 2.000338 1.991220 0.755999 21 1 0 -0.220195 1.157435 1.458990 22 1 0 -0.422711 2.430217 0.266884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292986 1.9250912 1.3846294 ********************************************************************** 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 -- -19.12421 -10.21617 -10.16911 -10.16096 -10.15899 Alpha occ. eigenvalues -- -10.15868 -10.15784 -10.15740 -1.02217 -0.82814 Alpha occ. eigenvalues -- -0.76570 -0.73748 -0.67717 -0.60830 -0.59037 Alpha occ. eigenvalues -- -0.55555 -0.50182 -0.48214 -0.45210 -0.44174 Alpha occ. eigenvalues -- -0.41844 -0.40844 -0.39365 -0.38035 -0.37041 Alpha occ. eigenvalues -- -0.36168 -0.34601 -0.33644 -0.31999 -0.31334 Alpha occ. eigenvalues -- -0.29923 -0.27283 Alpha virt. eigenvalues -- -0.00063 0.01714 0.01994 0.02425 0.04190 Alpha virt. eigenvalues -- 0.04405 0.04831 0.05320 0.06229 0.07353 Alpha virt. eigenvalues -- 0.08084 0.08761 0.08912 0.09379 0.10105 Alpha virt. eigenvalues -- 0.10351 0.11805 0.13188 0.13633 0.14037 Alpha virt. eigenvalues -- 0.14499 0.15275 0.15649 0.16924 0.17355 Alpha virt. eigenvalues -- 0.17592 0.18321 0.18885 0.19105 0.19962 Alpha virt. eigenvalues -- 0.20259 0.20553 0.20643 0.22168 0.22553 Alpha virt. eigenvalues -- 0.23332 0.23528 0.24260 0.25812 0.26077 Alpha virt. eigenvalues -- 0.27071 0.27200 0.28035 0.28834 0.29550 Alpha virt. eigenvalues -- 0.29863 0.30652 0.30872 0.32262 0.32296 Alpha virt. eigenvalues -- 0.33180 0.35109 0.36993 0.39479 0.40684 Alpha virt. eigenvalues -- 0.41676 0.42737 0.44255 0.46921 0.46957 Alpha virt. eigenvalues -- 0.50260 0.51573 0.52584 0.53869 0.54848 Alpha virt. eigenvalues -- 0.55015 0.55483 0.56501 0.57660 0.58341 Alpha virt. eigenvalues -- 0.60152 0.61139 0.61668 0.63579 0.64128 Alpha virt. eigenvalues -- 0.65505 0.65691 0.66240 0.67017 0.68390 Alpha virt. eigenvalues -- 0.69674 0.70377 0.72114 0.72816 0.74266 Alpha virt. eigenvalues -- 0.74549 0.74900 0.75115 0.76418 0.76856 Alpha virt. eigenvalues -- 0.82025 0.83505 0.85089 0.86555 0.87802 Alpha virt. eigenvalues -- 0.91742 0.92600 0.93697 0.96327 0.97459 Alpha virt. eigenvalues -- 0.98831 1.01930 1.03739 1.06103 1.08862 Alpha virt. eigenvalues -- 1.10425 1.10849 1.12755 1.15053 1.15750 Alpha virt. eigenvalues -- 1.18300 1.20863 1.22112 1.24355 1.25297 Alpha virt. eigenvalues -- 1.27906 1.28565 1.30471 1.31239 1.33012 Alpha virt. eigenvalues -- 1.33656 1.35408 1.36669 1.37526 1.38321 Alpha virt. eigenvalues -- 1.38606 1.40978 1.42429 1.43042 1.44073 Alpha virt. eigenvalues -- 1.45926 1.49437 1.50710 1.53638 1.55501 Alpha virt. eigenvalues -- 1.56664 1.62012 1.73826 1.74384 1.76023 Alpha virt. eigenvalues -- 1.78657 1.79038 1.80254 1.83408 1.86918 Alpha virt. eigenvalues -- 1.89506 1.91502 1.94139 1.94827 1.98573 Alpha virt. eigenvalues -- 2.01236 2.04688 2.07956 2.10130 2.12814 Alpha virt. eigenvalues -- 2.13885 2.14921 2.17973 2.22301 2.23231 Alpha virt. eigenvalues -- 2.24602 2.26036 2.27403 2.28535 2.31900 Alpha virt. eigenvalues -- 2.33905 2.35276 2.35841 2.37155 2.38073 Alpha virt. eigenvalues -- 2.38621 2.41487 2.42345 2.46601 2.48095 Alpha virt. eigenvalues -- 2.51374 2.52604 2.55138 2.62365 2.62718 Alpha virt. eigenvalues -- 2.64592 2.66734 2.70726 2.72787 2.76348 Alpha virt. eigenvalues -- 2.77326 2.78770 2.84151 2.84902 2.85136 Alpha virt. eigenvalues -- 2.86914 2.88163 2.89478 2.92554 2.94660 Alpha virt. eigenvalues -- 2.99708 3.00555 3.04036 3.04520 3.16645 Alpha virt. eigenvalues -- 3.23112 3.28729 3.29247 3.31213 3.32507 Alpha virt. eigenvalues -- 3.35343 3.36844 3.37625 3.40603 3.43866 Alpha virt. eigenvalues -- 3.48085 3.49097 3.51133 3.51385 3.54690 Alpha virt. eigenvalues -- 3.55704 3.57008 3.58965 3.59661 3.60980 Alpha virt. eigenvalues -- 3.62922 3.65168 3.65653 3.67657 3.70271 Alpha virt. eigenvalues -- 3.71331 3.72568 3.74872 3.76646 3.78848 Alpha virt. eigenvalues -- 3.80152 3.80447 3.84789 3.90238 3.91595 Alpha virt. eigenvalues -- 3.99389 4.03642 4.11622 4.16005 4.23595 Alpha virt. eigenvalues -- 4.25525 4.26996 4.27973 4.29746 4.30797 Alpha virt. eigenvalues -- 4.36644 4.40485 4.45135 4.50691 4.53367 Alpha virt. eigenvalues -- 4.57846 4.59159 5.13066 5.42691 5.81211 Alpha virt. eigenvalues -- 6.91971 7.02055 7.07522 7.20189 7.36972 Alpha virt. eigenvalues -- 23.84702 23.94496 23.96442 23.99889 24.01403 Alpha virt. eigenvalues -- 24.04072 24.14047 50.01755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.684417 0.010854 -0.078049 0.155100 -0.057938 -0.177903 2 C 0.010854 5.443449 0.175946 -0.055347 -0.000984 0.102041 3 C -0.078049 0.175946 5.233454 0.078211 0.010469 -0.022837 4 C 0.155100 -0.055347 0.078211 5.547468 0.171302 -0.136460 5 C -0.057938 -0.000984 0.010469 0.171302 4.875335 0.318062 6 C -0.177903 0.102041 -0.022837 -0.136460 0.318062 5.425852 7 C 0.039927 -0.066777 0.016097 -0.050934 0.027711 -0.053629 8 H -0.021853 -0.002737 -0.001736 -0.004033 -0.017532 -0.013744 9 H -0.020570 -0.000515 0.001198 -0.000901 0.019458 -0.046527 10 H 0.023593 -0.002209 0.002140 0.000534 -0.018508 -0.041033 11 H -0.071657 -0.017543 0.018894 -0.021053 -0.032334 0.434684 12 O -0.019703 -0.017914 -0.026618 -0.014501 0.147466 0.085664 13 H -0.029196 0.010775 0.004766 -0.004600 0.021324 0.003963 14 H 0.004212 -0.002857 -0.001922 -0.025297 0.437986 -0.016205 15 H 0.008708 -0.014931 -0.040898 0.438618 -0.065527 0.003923 16 H -0.008574 0.021883 -0.034578 0.401993 -0.035766 0.006449 17 H -0.001825 -0.075906 0.492594 -0.093860 0.009183 0.007914 18 H 0.017266 -0.031403 0.382165 -0.019864 0.012117 -0.002439 19 H -0.081664 0.448648 -0.047795 -0.014262 0.011614 0.012621 20 H -0.026342 0.411264 -0.034897 0.016608 -0.005123 -0.004497 21 H 0.465405 -0.060959 0.003918 0.008058 -0.010830 -0.066780 22 H 0.400651 -0.011483 0.016207 -0.007093 0.016643 -0.048939 7 8 9 10 11 12 1 C 0.039927 -0.021853 -0.020570 0.023593 -0.071657 -0.019703 2 C -0.066777 -0.002737 -0.000515 -0.002209 -0.017543 -0.017914 3 C 0.016097 -0.001736 0.001198 0.002140 0.018894 -0.026618 4 C -0.050934 -0.004033 -0.000901 0.000534 -0.021053 -0.014501 5 C 0.027711 -0.017532 0.019458 -0.018508 -0.032334 0.147466 6 C -0.053629 -0.013744 -0.046527 -0.041033 0.434684 0.085664 7 C 5.481228 0.425141 0.425855 0.412780 -0.009574 -0.036059 8 H 0.425141 0.559425 -0.031039 -0.034038 0.008131 0.002576 9 H 0.425855 -0.031039 0.553767 -0.025559 -0.008228 -0.000779 10 H 0.412780 -0.034038 -0.025559 0.558009 -0.007323 -0.000352 11 H -0.009574 0.008131 -0.008228 -0.007323 0.626416 0.006983 12 O -0.036059 0.002576 -0.000779 -0.000352 0.006983 8.186454 13 H -0.000209 0.000770 -0.000031 -0.000999 0.000046 0.268192 14 H -0.029272 -0.000143 -0.000348 0.004117 -0.008590 -0.052407 15 H 0.007110 -0.000029 -0.000002 0.000023 -0.002194 0.007024 16 H -0.003055 0.000019 0.000023 -0.000019 0.000159 -0.002765 17 H 0.005418 -0.000051 0.000006 0.000003 -0.000460 -0.001340 18 H -0.000790 -0.000003 -0.000003 -0.000005 -0.000138 -0.000739 19 H 0.005128 0.000006 0.000024 -0.000011 0.001033 -0.000685 20 H -0.002146 0.000023 -0.000020 0.000020 0.000074 0.000292 21 H 0.000527 0.004125 -0.000018 -0.000385 0.008403 -0.002967 22 H -0.013787 -0.000327 0.004602 -0.000095 -0.008445 -0.000985 13 14 15 16 17 18 1 C -0.029196 0.004212 0.008708 -0.008574 -0.001825 0.017266 2 C 0.010775 -0.002857 -0.014931 0.021883 -0.075906 -0.031403 3 C 0.004766 -0.001922 -0.040898 -0.034578 0.492594 0.382165 4 C -0.004600 -0.025297 0.438618 0.401993 -0.093860 -0.019864 5 C 0.021324 0.437986 -0.065527 -0.035766 0.009183 0.012117 6 C 0.003963 -0.016205 0.003923 0.006449 0.007914 -0.002439 7 C -0.000209 -0.029272 0.007110 -0.003055 0.005418 -0.000790 8 H 0.000770 -0.000143 -0.000029 0.000019 -0.000051 -0.000003 9 H -0.000031 -0.000348 -0.000002 0.000023 0.000006 -0.000003 10 H -0.000999 0.004117 0.000023 -0.000019 0.000003 -0.000005 11 H 0.000046 -0.008590 -0.002194 0.000159 -0.000460 -0.000138 12 O 0.268192 -0.052407 0.007024 -0.002765 -0.001340 -0.000739 13 H 0.443076 -0.007870 -0.000538 0.000474 -0.000032 0.000036 14 H -0.007870 0.624693 -0.007583 -0.006964 -0.000315 -0.000235 15 H -0.000538 -0.007583 0.579449 -0.034629 0.007818 -0.008455 16 H 0.000474 -0.006964 -0.034629 0.592727 -0.005841 -0.004741 17 H -0.000032 -0.000315 0.007818 -0.005841 0.589887 -0.040876 18 H 0.000036 -0.000235 -0.008455 -0.004741 -0.040876 0.609039 19 H 0.000034 -0.000265 0.001128 -0.000086 0.008020 -0.007830 20 H -0.000016 0.000130 -0.000072 -0.000388 -0.006967 -0.004613 21 H 0.000655 -0.000476 -0.000319 -0.000007 0.000610 -0.000192 22 H -0.000052 -0.000337 -0.000015 0.000133 -0.000049 -0.000403 19 20 21 22 1 C -0.081664 -0.026342 0.465405 0.400651 2 C 0.448648 0.411264 -0.060959 -0.011483 3 C -0.047795 -0.034897 0.003918 0.016207 4 C -0.014262 0.016608 0.008058 -0.007093 5 C 0.011614 -0.005123 -0.010830 0.016643 6 C 0.012621 -0.004497 -0.066780 -0.048939 7 C 0.005128 -0.002146 0.000527 -0.013787 8 H 0.000006 0.000023 0.004125 -0.000327 9 H 0.000024 -0.000020 -0.000018 0.004602 10 H -0.000011 0.000020 -0.000385 -0.000095 11 H 0.001033 0.000074 0.008403 -0.008445 12 O -0.000685 0.000292 -0.002967 -0.000985 13 H 0.000034 -0.000016 0.000655 -0.000052 14 H -0.000265 0.000130 -0.000476 -0.000337 15 H 0.001128 -0.000072 -0.000319 -0.000015 16 H -0.000086 -0.000388 -0.000007 0.000133 17 H 0.008020 -0.006967 0.000610 -0.000049 18 H -0.007830 -0.004613 -0.000192 -0.000403 19 H 0.599402 -0.040068 0.007924 -0.007493 20 H -0.040068 0.604151 -0.006787 -0.005093 21 H 0.007924 -0.006787 0.586137 -0.041737 22 H -0.007493 -0.005093 -0.041737 0.607619 Mulliken charges: 1 1 C -0.214861 2 C -0.263293 3 C -0.146728 4 C -0.369688 5 C 0.165872 6 C 0.229819 7 C -0.580690 8 H 0.127048 9 H 0.129608 10 H 0.129317 11 H 0.082718 12 O -0.526836 13 H 0.289432 14 H 0.089949 15 H 0.121390 16 H 0.113553 17 H 0.106069 18 H 0.102105 19 H 0.104576 20 H 0.104465 21 H 0.105696 22 H 0.100479 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008686 2 C -0.054251 3 C 0.061446 4 C -0.134745 5 C 0.255821 6 C 0.312538 7 C -0.194718 12 O -0.237404 Electronic spatial extent (au): = 1005.8921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2841 Y= 0.8912 Z= -1.4334 Tot= 2.1208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1047 YY= -54.4731 ZZ= -52.6708 XY= 1.9524 XZ= -1.2671 YZ= 1.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9782 YY= -2.3902 ZZ= -0.5879 XY= 1.9524 XZ= -1.2671 YZ= 1.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9423 YYY= -0.2497 ZZZ= 1.2196 XYY= -5.1549 XXY= -8.2429 XXZ= 3.7490 XZZ= -2.9276 YZZ= -0.6431 YYZ= -2.9843 XYZ= 2.8019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3421 YYYY= -480.0965 ZZZZ= -186.6976 XXXY= 16.4534 XXXZ= -9.8492 YYYX= 5.0593 YYYZ= 0.3170 ZZZX= -6.3654 ZZZY= -5.0168 XXYY= -189.6664 XXZZ= -147.6914 YYZZ= -112.6911 XXYZ= -7.3604 YYXZ= -2.1531 ZZXY= 7.6626 N-N= 4.173050251833D+02 E-N=-1.649976767111D+03 KE= 3.489052419069D+02 B after Tr= -0.007894 0.005217 -0.000818 Rot= 0.999997 -0.000487 -0.001860 0.001582 Ang= -0.29 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 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 O,5,B11,6,A10,1,D9,0 H,12,B12,5,A11,6,D10,0 H,5,B13,6,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,6,D16,0 H,2,B19,1,A18,6,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53308412 B2=1.53245094 B3=1.5333661 B4=1.52734217 B5=1.53646401 B6=1.53107542 B7=1.09430513 B8=1.09262005 B9=1.09389928 B10=1.09806266 B11=1.44286188 B12=0.96399972 B13=1.09742749 B14=1.09532231 B15=1.0935566 B16=1.09443328 B17=1.09390059 B18=1.09701745 B19=1.09407811 B20=1.09568759 B21=1.09454004 A1=111.38703369 A2=111.25902282 A3=112.68926737 A4=112.1092162 A5=112.0699054 A6=111.70374317 A7=110.66511549 A8=111.47067625 A9=107.75742026 A10=112.4576712 A11=108.5526222 A12=108.49422044 A13=109.474147 A14=110.79387166 A15=109.41423574 A16=110.32524133 A17=109.1897592 A18=110.10266751 A19=109.49013858 A20=110.1912415 D1=54.2200024 D2=-54.18336414 D3=-54.8933977 D4=-178.91123319 D5=-58.81016185 D6=60.26639273 D7=-179.8675939 D8=-60.82006622 D9=67.16573065 D10=63.10662088 D11=-173.08114637 D12=65.7829369 D13=-176.63757798 D14=-66.8600492 D15=176.11389133 D16=65.83638799 D17=-177.51222396 D18=66.283868 D19=-176.8272295 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\29-Ja n-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geo m=Connectivity\\C7H14O cis (1R,2S)-methylcyclohexanol isomer 2\\0,1\C, -0.0134713494,0.0065921613,-0.0018301334\C,-0.0014805717,0.000265989,1 .5311940364\C,1.4297668718,-0.0051991305,2.0788314866\C,2.2502175464,1 .1546607071,1.5019455055\C,2.2404999258,1.1808669281,-0.0251409011\C,0 .8032398094,1.1716826493,-0.5817169367\C,0.7686954939,1.1927741265,-2. 1122572892\H,1.1592937315,0.2637509197,-2.5386990893\H,-0.2566139569,1 .3031934781,-2.4733205525\H,1.354782073,2.0241998896,-2.5145623321\H,0 .3499237007,2.1071576229,-0.227975956\O,3.0119448376,0.0464720273,-0.4 722106601\H,3.0989431391,0.0934231822,-1.4311279343\H,2.7411615484,2.0 948625706,-0.3690842111\H,1.8374679623,2.1054658653,1.8559769926\H,3.2 855585984,1.109157872,1.8510363833\H,1.9123569857,-0.9544157418,1.8260 889268\H,1.4190501271,0.0598602831,3.1707430775\H,-0.5260594351,0.8905 253951,1.8995722242\H,-0.5542958147,-0.8654247561,1.907998694\H,0.3969 71049,-0.9384829112,-0.3745249696\H,-1.0419657957,0.0672779305,-0.3713 356325\\Version=ES64L-G16RevC.01\State=1-A\HF=-350.5240793\RMSD=1.292e -09\RMSF=3.151e-06\Dipole=-0.4286185,0.6018349,-0.387622\Quadrupole=-2 .0877083,-0.2943918,2.3821001,1.2807301,-1.3714874,0.1649264\PG=C01 [X (C7H14O1)]\\@ The archive entry for this job was punched. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 1 hours 55 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 42.1 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 11:24:10 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-13362/557304/Gau-1588.chk" ---------------------------------------------- C7H14O cis (1R,2S)-methylcyclohexanol isomer 2 ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0134713494,0.0065921613,-0.0018301334 C,0,-0.0014805717,0.000265989,1.5311940364 C,0,1.4297668718,-0.0051991305,2.0788314866 C,0,2.2502175464,1.1546607071,1.5019455055 C,0,2.2404999258,1.1808669281,-0.0251409011 C,0,0.8032398094,1.1716826493,-0.5817169367 C,0,0.7686954939,1.1927741265,-2.1122572892 H,0,1.1592937315,0.2637509197,-2.5386990893 H,0,-0.2566139569,1.3031934781,-2.4733205525 H,0,1.354782073,2.0241998896,-2.5145623321 H,0,0.3499237007,2.1071576229,-0.227975956 O,0,3.0119448376,0.0464720273,-0.4722106601 H,0,3.0989431391,0.0934231822,-1.4311279343 H,0,2.7411615484,2.0948625706,-0.3690842111 H,0,1.8374679623,2.1054658653,1.8559769926 H,0,3.2855585984,1.109157872,1.8510363833 H,0,1.9123569857,-0.9544157418,1.8260889268 H,0,1.4190501271,0.0598602831,3.1707430775 H,0,-0.5260594351,0.8905253951,1.8995722242 H,0,-0.5542958147,-0.8654247561,1.907998694 H,0,0.396971049,-0.9384829112,-0.3745249696 H,0,-1.0419657957,0.0672779305,-0.3713356325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5365 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5334 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5273 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5413 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.4429 calculate D2E/DX2 analytically ! ! R16 R(5,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5311 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0981 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(7,10) 1.0939 calculate D2E/DX2 analytically ! ! R22 R(12,13) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.1092 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.4901 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.1912 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 109.0603 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.2702 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.5581 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.387 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.1898 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 110.1027 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 109.2384 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.2436 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.5501 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.259 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 109.4142 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.3252 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 109.4649 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.6207 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 106.6436 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.6893 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 109.4741 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 110.7939 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 107.8108 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 109.0207 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 106.8405 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5234 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 107.032 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 108.95 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 112.4577 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 108.4942 calculate D2E/DX2 analytically ! ! A30 A(12,5,14) 108.2865 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.3402 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 112.0699 calculate D2E/DX2 analytically ! ! A33 A(1,6,11) 107.7574 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 112.454 calculate D2E/DX2 analytically ! ! A35 A(5,6,11) 105.2814 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 107.5169 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 111.7037 calculate D2E/DX2 analytically ! ! A38 A(6,7,9) 110.6651 calculate D2E/DX2 analytically ! ! A39 A(6,7,10) 111.4707 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 106.9758 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 108.1016 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 107.7237 calculate D2E/DX2 analytically ! ! A43 A(5,12,13) 108.5526 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.8934 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 65.8364 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -177.5122 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) 66.2839 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,19) -172.9863 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,20) -56.335 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -176.8272 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,19) -56.0974 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,20) 60.5539 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.1556 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -178.9112 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -60.8201 calculate D2E/DX2 analytically ! ! D13 D(21,1,6,5) -67.2689 calculate D2E/DX2 analytically ! ! D14 D(21,1,6,7) 59.6643 calculate D2E/DX2 analytically ! ! D15 D(21,1,6,11) 177.7555 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 176.6141 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,7) -56.4527 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,11) 61.6384 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.22 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -66.86 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) 176.1139 calculate D2E/DX2 analytically ! ! D22 D(19,2,3,4) -66.4813 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,17) 172.4387 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,18) 55.4126 calculate D2E/DX2 analytically ! ! D25 D(20,2,3,4) 176.7578 calculate D2E/DX2 analytically ! ! D26 D(20,2,3,17) 55.6777 calculate D2E/DX2 analytically ! ! D27 D(20,2,3,18) -61.3483 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.1834 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) 65.7829 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) -176.6376 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 66.867 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,15) -173.1667 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,16) -55.5872 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) -176.4855 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,15) -56.5192 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,16) 61.0603 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 53.6165 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -69.7702 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,14) 173.3481 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,6) -67.3047 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,12) 169.3087 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,14) 52.427 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,6) 177.0614 calculate D2E/DX2 analytically ! ! D44 D(16,4,5,12) 53.6748 calculate D2E/DX2 analytically ! ! D45 D(16,4,5,14) -63.2069 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -53.0805 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -179.8037 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 63.4187 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) 67.1657 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,7) -59.5575 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) -176.3351 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,1) -173.0811 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,7) 60.1957 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,11) -56.582 calculate D2E/DX2 analytically ! ! D55 D(4,5,12,13) -174.0855 calculate D2E/DX2 analytically ! ! D56 D(6,5,12,13) 63.1066 calculate D2E/DX2 analytically ! ! D57 D(14,5,12,13) -56.767 calculate D2E/DX2 analytically ! ! D58 D(1,6,7,8) -58.8102 calculate D2E/DX2 analytically ! ! D59 D(1,6,7,9) 60.2664 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,10) -179.8676 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) 67.5209 calculate D2E/DX2 analytically ! ! D62 D(5,6,7,9) -173.4026 calculate D2E/DX2 analytically ! ! D63 D(5,6,7,10) -53.5366 calculate D2E/DX2 analytically ! ! D64 D(11,6,7,8) -177.0442 calculate D2E/DX2 analytically ! ! D65 D(11,6,7,9) -57.9676 calculate D2E/DX2 analytically ! ! D66 D(11,6,7,10) 61.8984 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 -0.013471 0.006592 -0.001830 2 6 0 -0.001481 0.000266 1.531194 3 6 0 1.429767 -0.005199 2.078831 4 6 0 2.250218 1.154661 1.501946 5 6 0 2.240500 1.180867 -0.025141 6 6 0 0.803240 1.171683 -0.581717 7 6 0 0.768695 1.192774 -2.112257 8 1 0 1.159294 0.263751 -2.538699 9 1 0 -0.256614 1.303193 -2.473321 10 1 0 1.354782 2.024200 -2.514562 11 1 0 0.349924 2.107158 -0.227976 12 8 0 3.011945 0.046472 -0.472211 13 1 0 3.098943 0.093423 -1.431128 14 1 0 2.741162 2.094863 -0.369084 15 1 0 1.837468 2.105466 1.855977 16 1 0 3.285559 1.109158 1.851036 17 1 0 1.912357 -0.954416 1.826089 18 1 0 1.419050 0.059860 3.170743 19 1 0 -0.526059 0.890525 1.899572 20 1 0 -0.554296 -0.865425 1.907999 21 1 0 0.396971 -0.938483 -0.374525 22 1 0 -1.041966 0.067278 -0.371336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533084 0.000000 3 C 2.532238 1.532451 0.000000 4 C 2.950202 2.530539 1.533366 0.000000 5 C 2.541624 2.973630 2.547693 1.527342 0.000000 6 C 1.536464 2.546406 2.975921 2.536865 1.541291 7 C 2.544153 3.910241 4.408784 3.906254 2.553900 8 H 2.806637 4.240383 4.633258 4.279094 2.885842 9 H 2.801528 4.218868 5.027709 4.702022 3.499161 10 H 3.500954 4.722701 5.022285 4.205976 2.773612 11 H 2.143729 2.767157 3.308999 2.740620 2.115050 12 O 3.062024 3.618908 3.002295 2.388640 1.442862 13 H 3.426012 4.289132 3.887890 3.232566 1.973894 14 H 3.476169 3.939604 3.481710 2.150757 1.097427 15 H 3.358972 2.814086 2.161201 1.095322 2.134461 16 H 3.941112 3.483758 2.176613 1.093557 2.148798 17 H 2.823763 2.158971 1.094433 2.160422 2.845024 18 H 3.481404 2.170157 1.093901 2.162016 3.484984 19 H 2.158568 1.097017 2.158637 2.817018 3.382702 20 H 2.168029 1.094078 2.169257 3.480075 3.966765 21 H 1.095688 2.161430 2.820752 3.367033 2.830603 22 H 1.094540 2.169497 3.481097 3.940819 3.483463 6 7 8 9 10 6 C 0.000000 7 C 1.531075 0.000000 8 H 2.186525 1.094305 0.000000 9 H 2.172268 1.092620 1.757700 0.000000 10 H 2.183318 1.093899 1.771434 1.765828 0.000000 11 H 1.098063 2.135880 3.064746 2.460857 2.499020 12 O 2.481223 3.005982 2.783864 4.033270 3.290714 13 H 2.674770 2.665064 2.240082 3.716110 2.818479 14 H 2.157085 2.782632 3.250001 3.747160 2.555409 15 H 2.807834 4.209770 4.813004 4.875617 4.397864 16 H 3.476220 4.695667 4.950302 5.593273 4.860417 17 H 3.398230 4.629142 4.593736 5.318473 5.293798 18 H 3.961859 5.442109 5.718984 6.017407 6.015435 19 H 2.828937 4.226408 4.788686 4.400578 4.930250 20 H 3.491618 4.706267 4.897402 4.897701 5.617255 21 H 2.158884 2.774914 2.590396 3.139622 3.778181 22 H 2.160730 2.752461 3.095417 2.561758 3.763956 11 12 13 14 15 11 H 0.000000 12 O 3.375268 0.000000 13 H 3.613836 0.964000 0.000000 14 H 2.395429 2.068783 2.293840 0.000000 15 H 2.560400 3.322546 4.055206 2.401598 0.000000 16 H 3.733128 2.569366 3.440806 2.489361 1.757732 17 H 4.004199 2.737344 3.621521 3.847571 3.060944 18 H 4.109227 3.976004 4.899019 4.291805 2.467425 19 H 2.602691 4.342264 4.986941 4.155955 2.657864 20 H 3.770444 4.383495 5.041360 4.980808 3.814372 21 H 3.049527 2.796027 3.079268 3.833594 4.039281 22 H 2.473665 4.055219 4.274456 4.292221 4.172082 16 17 18 19 20 16 H 0.000000 17 H 2.478839 0.000000 18 H 2.515254 1.755051 0.000000 19 H 3.818192 3.058608 2.467657 0.000000 20 H 4.318183 2.469616 2.518883 1.756197 0.000000 21 H 4.182092 2.671956 3.822337 3.060845 2.473896 22 H 4.975130 3.821067 4.313117 2.470004 2.510602 21 22 21 H 0.000000 22 H 1.755592 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 -0.057862 1.407512 0.404646 2 6 0 1.439847 1.332564 0.085903 3 6 0 1.963069 -0.103716 0.194276 4 6 0 1.141098 -1.062014 -0.675921 5 6 0 -0.355148 -0.992502 -0.377275 6 6 0 -0.883864 0.452261 -0.470532 7 6 0 -2.382155 0.547205 -0.170028 8 1 0 -2.600261 0.316604 0.877233 9 1 0 -2.749582 1.559047 -0.357088 10 1 0 -2.960394 -0.138188 -0.796519 11 1 0 -0.737574 0.746915 -1.518158 12 8 0 -0.552164 -1.568152 0.931030 13 1 0 -1.499147 -1.621010 1.103435 14 1 0 -0.893586 -1.608149 -1.108993 15 1 0 1.283990 -0.809725 -1.732170 16 1 0 1.482666 -2.092878 -0.547406 17 1 0 1.918093 -0.429480 1.238134 18 1 0 3.014901 -0.148369 -0.102833 19 1 0 1.610859 1.703715 -0.932159 20 1 0 2.000338 1.991220 0.755999 21 1 0 -0.220195 1.157435 1.458990 22 1 0 -0.422711 2.430217 0.266884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7292986 1.9250912 1.3846294 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 417.3050251833 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= 1.29D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/557304/Gau-1588.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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 1448 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1248 369. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -350.524079286 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -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 0.76888344D+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= 5.52D+01 1.80D+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= 3.18D+00 2.05D-01. 66 vectors produced by pass 2 Test12= 1.24D-14 1.45D-09 XBig12= 5.21D-02 2.16D-02. 66 vectors produced by pass 3 Test12= 1.24D-14 1.45D-09 XBig12= 1.21D-04 1.79D-03. 66 vectors produced by pass 4 Test12= 1.24D-14 1.45D-09 XBig12= 2.18D-07 6.15D-05. 35 vectors produced by pass 5 Test12= 1.24D-14 1.45D-09 XBig12= 2.41D-10 1.32D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 1.45D-09 XBig12= 2.56D-13 4.98D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.45D-09 XBig12= 2.88D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 372 with 69 vectors. Isotropic polarizability for W= 0.000000 113.62 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 -- -19.12421 -10.21617 -10.16911 -10.16096 -10.15899 Alpha occ. eigenvalues -- -10.15868 -10.15784 -10.15740 -1.02217 -0.82814 Alpha occ. eigenvalues -- -0.76570 -0.73748 -0.67717 -0.60830 -0.59037 Alpha occ. eigenvalues -- -0.55555 -0.50182 -0.48214 -0.45210 -0.44174 Alpha occ. eigenvalues -- -0.41844 -0.40844 -0.39365 -0.38035 -0.37041 Alpha occ. eigenvalues -- -0.36168 -0.34601 -0.33644 -0.31999 -0.31334 Alpha occ. eigenvalues -- -0.29923 -0.27283 Alpha virt. eigenvalues -- -0.00063 0.01714 0.01994 0.02425 0.04190 Alpha virt. eigenvalues -- 0.04405 0.04831 0.05320 0.06229 0.07353 Alpha virt. eigenvalues -- 0.08084 0.08761 0.08912 0.09379 0.10105 Alpha virt. eigenvalues -- 0.10351 0.11805 0.13188 0.13633 0.14037 Alpha virt. eigenvalues -- 0.14499 0.15275 0.15649 0.16924 0.17355 Alpha virt. eigenvalues -- 0.17592 0.18321 0.18885 0.19105 0.19962 Alpha virt. eigenvalues -- 0.20259 0.20553 0.20643 0.22168 0.22553 Alpha virt. eigenvalues -- 0.23332 0.23528 0.24260 0.25812 0.26077 Alpha virt. eigenvalues -- 0.27071 0.27200 0.28035 0.28834 0.29550 Alpha virt. eigenvalues -- 0.29863 0.30652 0.30872 0.32262 0.32296 Alpha virt. eigenvalues -- 0.33180 0.35109 0.36993 0.39479 0.40684 Alpha virt. eigenvalues -- 0.41676 0.42737 0.44255 0.46921 0.46957 Alpha virt. eigenvalues -- 0.50260 0.51573 0.52584 0.53869 0.54848 Alpha virt. eigenvalues -- 0.55015 0.55483 0.56501 0.57660 0.58341 Alpha virt. eigenvalues -- 0.60152 0.61139 0.61668 0.63579 0.64128 Alpha virt. eigenvalues -- 0.65505 0.65691 0.66240 0.67017 0.68390 Alpha virt. eigenvalues -- 0.69674 0.70377 0.72114 0.72816 0.74266 Alpha virt. eigenvalues -- 0.74549 0.74900 0.75115 0.76418 0.76856 Alpha virt. eigenvalues -- 0.82025 0.83505 0.85089 0.86555 0.87802 Alpha virt. eigenvalues -- 0.91742 0.92600 0.93697 0.96327 0.97459 Alpha virt. eigenvalues -- 0.98831 1.01930 1.03739 1.06103 1.08862 Alpha virt. eigenvalues -- 1.10425 1.10849 1.12755 1.15053 1.15750 Alpha virt. eigenvalues -- 1.18300 1.20863 1.22112 1.24355 1.25297 Alpha virt. eigenvalues -- 1.27906 1.28565 1.30471 1.31239 1.33012 Alpha virt. eigenvalues -- 1.33656 1.35408 1.36669 1.37526 1.38321 Alpha virt. eigenvalues -- 1.38606 1.40978 1.42429 1.43042 1.44073 Alpha virt. eigenvalues -- 1.45926 1.49437 1.50710 1.53638 1.55501 Alpha virt. eigenvalues -- 1.56664 1.62012 1.73826 1.74384 1.76023 Alpha virt. eigenvalues -- 1.78657 1.79038 1.80254 1.83408 1.86918 Alpha virt. eigenvalues -- 1.89506 1.91502 1.94139 1.94827 1.98573 Alpha virt. eigenvalues -- 2.01236 2.04688 2.07956 2.10130 2.12814 Alpha virt. eigenvalues -- 2.13885 2.14921 2.17973 2.22301 2.23231 Alpha virt. eigenvalues -- 2.24602 2.26036 2.27403 2.28535 2.31900 Alpha virt. eigenvalues -- 2.33905 2.35276 2.35841 2.37155 2.38073 Alpha virt. eigenvalues -- 2.38621 2.41487 2.42345 2.46601 2.48095 Alpha virt. eigenvalues -- 2.51374 2.52604 2.55138 2.62365 2.62718 Alpha virt. eigenvalues -- 2.64592 2.66734 2.70726 2.72787 2.76348 Alpha virt. eigenvalues -- 2.77326 2.78770 2.84151 2.84902 2.85136 Alpha virt. eigenvalues -- 2.86914 2.88163 2.89478 2.92554 2.94660 Alpha virt. eigenvalues -- 2.99708 3.00555 3.04036 3.04520 3.16645 Alpha virt. eigenvalues -- 3.23112 3.28729 3.29247 3.31213 3.32507 Alpha virt. eigenvalues -- 3.35343 3.36844 3.37625 3.40603 3.43866 Alpha virt. eigenvalues -- 3.48085 3.49097 3.51133 3.51385 3.54690 Alpha virt. eigenvalues -- 3.55704 3.57008 3.58965 3.59661 3.60980 Alpha virt. eigenvalues -- 3.62922 3.65168 3.65653 3.67657 3.70271 Alpha virt. eigenvalues -- 3.71331 3.72568 3.74872 3.76646 3.78848 Alpha virt. eigenvalues -- 3.80152 3.80447 3.84789 3.90238 3.91595 Alpha virt. eigenvalues -- 3.99389 4.03642 4.11622 4.16005 4.23595 Alpha virt. eigenvalues -- 4.25525 4.26996 4.27973 4.29746 4.30797 Alpha virt. eigenvalues -- 4.36644 4.40485 4.45135 4.50691 4.53367 Alpha virt. eigenvalues -- 4.57846 4.59159 5.13066 5.42691 5.81211 Alpha virt. eigenvalues -- 6.91971 7.02055 7.07522 7.20189 7.36972 Alpha virt. eigenvalues -- 23.84702 23.94496 23.96442 23.99889 24.01403 Alpha virt. eigenvalues -- 24.04072 24.14047 50.01755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.684417 0.010854 -0.078049 0.155100 -0.057938 -0.177903 2 C 0.010854 5.443449 0.175946 -0.055347 -0.000984 0.102041 3 C -0.078049 0.175946 5.233454 0.078211 0.010469 -0.022837 4 C 0.155100 -0.055347 0.078211 5.547468 0.171302 -0.136460 5 C -0.057938 -0.000984 0.010469 0.171302 4.875335 0.318062 6 C -0.177903 0.102041 -0.022837 -0.136460 0.318062 5.425853 7 C 0.039927 -0.066777 0.016097 -0.050934 0.027711 -0.053629 8 H -0.021853 -0.002737 -0.001736 -0.004033 -0.017532 -0.013744 9 H -0.020570 -0.000515 0.001198 -0.000901 0.019458 -0.046527 10 H 0.023593 -0.002209 0.002140 0.000534 -0.018508 -0.041033 11 H -0.071657 -0.017543 0.018894 -0.021053 -0.032334 0.434684 12 O -0.019703 -0.017914 -0.026618 -0.014501 0.147465 0.085664 13 H -0.029196 0.010775 0.004766 -0.004600 0.021324 0.003962 14 H 0.004212 -0.002857 -0.001922 -0.025297 0.437986 -0.016205 15 H 0.008708 -0.014931 -0.040898 0.438618 -0.065527 0.003923 16 H -0.008574 0.021883 -0.034578 0.401993 -0.035766 0.006449 17 H -0.001825 -0.075906 0.492594 -0.093860 0.009183 0.007914 18 H 0.017266 -0.031403 0.382165 -0.019864 0.012117 -0.002439 19 H -0.081664 0.448648 -0.047795 -0.014262 0.011614 0.012621 20 H -0.026342 0.411264 -0.034897 0.016608 -0.005123 -0.004497 21 H 0.465405 -0.060959 0.003918 0.008058 -0.010830 -0.066780 22 H 0.400651 -0.011483 0.016207 -0.007093 0.016643 -0.048939 7 8 9 10 11 12 1 C 0.039927 -0.021853 -0.020570 0.023593 -0.071657 -0.019703 2 C -0.066777 -0.002737 -0.000515 -0.002209 -0.017543 -0.017914 3 C 0.016097 -0.001736 0.001198 0.002140 0.018894 -0.026618 4 C -0.050934 -0.004033 -0.000901 0.000534 -0.021053 -0.014501 5 C 0.027711 -0.017532 0.019458 -0.018508 -0.032334 0.147465 6 C -0.053629 -0.013744 -0.046527 -0.041033 0.434684 0.085664 7 C 5.481228 0.425141 0.425855 0.412780 -0.009574 -0.036059 8 H 0.425141 0.559425 -0.031039 -0.034038 0.008131 0.002576 9 H 0.425855 -0.031039 0.553767 -0.025559 -0.008228 -0.000779 10 H 0.412780 -0.034038 -0.025559 0.558009 -0.007323 -0.000352 11 H -0.009574 0.008131 -0.008228 -0.007323 0.626416 0.006983 12 O -0.036059 0.002576 -0.000779 -0.000352 0.006983 8.186454 13 H -0.000209 0.000770 -0.000031 -0.000999 0.000046 0.268192 14 H -0.029272 -0.000143 -0.000348 0.004117 -0.008590 -0.052407 15 H 0.007110 -0.000029 -0.000002 0.000023 -0.002194 0.007024 16 H -0.003055 0.000019 0.000023 -0.000019 0.000159 -0.002765 17 H 0.005418 -0.000051 0.000006 0.000003 -0.000460 -0.001340 18 H -0.000790 -0.000003 -0.000003 -0.000005 -0.000138 -0.000739 19 H 0.005128 0.000006 0.000024 -0.000011 0.001033 -0.000685 20 H -0.002146 0.000023 -0.000020 0.000020 0.000074 0.000292 21 H 0.000527 0.004125 -0.000018 -0.000385 0.008403 -0.002967 22 H -0.013787 -0.000327 0.004602 -0.000095 -0.008445 -0.000985 13 14 15 16 17 18 1 C -0.029196 0.004212 0.008708 -0.008574 -0.001825 0.017266 2 C 0.010775 -0.002857 -0.014931 0.021883 -0.075906 -0.031403 3 C 0.004766 -0.001922 -0.040898 -0.034578 0.492594 0.382165 4 C -0.004600 -0.025297 0.438618 0.401993 -0.093860 -0.019864 5 C 0.021324 0.437986 -0.065527 -0.035766 0.009183 0.012117 6 C 0.003962 -0.016205 0.003923 0.006449 0.007914 -0.002439 7 C -0.000209 -0.029272 0.007110 -0.003055 0.005418 -0.000790 8 H 0.000770 -0.000143 -0.000029 0.000019 -0.000051 -0.000003 9 H -0.000031 -0.000348 -0.000002 0.000023 0.000006 -0.000003 10 H -0.000999 0.004117 0.000023 -0.000019 0.000003 -0.000005 11 H 0.000046 -0.008590 -0.002194 0.000159 -0.000460 -0.000138 12 O 0.268192 -0.052407 0.007024 -0.002765 -0.001340 -0.000739 13 H 0.443076 -0.007870 -0.000538 0.000474 -0.000032 0.000036 14 H -0.007870 0.624693 -0.007583 -0.006964 -0.000315 -0.000235 15 H -0.000538 -0.007583 0.579450 -0.034629 0.007818 -0.008455 16 H 0.000474 -0.006964 -0.034629 0.592727 -0.005841 -0.004741 17 H -0.000032 -0.000315 0.007818 -0.005841 0.589888 -0.040876 18 H 0.000036 -0.000235 -0.008455 -0.004741 -0.040876 0.609039 19 H 0.000034 -0.000265 0.001128 -0.000086 0.008020 -0.007830 20 H -0.000016 0.000130 -0.000072 -0.000388 -0.006967 -0.004613 21 H 0.000655 -0.000476 -0.000319 -0.000007 0.000610 -0.000192 22 H -0.000052 -0.000337 -0.000015 0.000133 -0.000049 -0.000403 19 20 21 22 1 C -0.081664 -0.026342 0.465405 0.400651 2 C 0.448648 0.411264 -0.060959 -0.011483 3 C -0.047795 -0.034897 0.003918 0.016207 4 C -0.014262 0.016608 0.008058 -0.007093 5 C 0.011614 -0.005123 -0.010830 0.016643 6 C 0.012621 -0.004497 -0.066780 -0.048939 7 C 0.005128 -0.002146 0.000527 -0.013787 8 H 0.000006 0.000023 0.004125 -0.000327 9 H 0.000024 -0.000020 -0.000018 0.004602 10 H -0.000011 0.000020 -0.000385 -0.000095 11 H 0.001033 0.000074 0.008403 -0.008445 12 O -0.000685 0.000292 -0.002967 -0.000985 13 H 0.000034 -0.000016 0.000655 -0.000052 14 H -0.000265 0.000130 -0.000476 -0.000337 15 H 0.001128 -0.000072 -0.000319 -0.000015 16 H -0.000086 -0.000388 -0.000007 0.000133 17 H 0.008020 -0.006967 0.000610 -0.000049 18 H -0.007830 -0.004613 -0.000192 -0.000403 19 H 0.599402 -0.040068 0.007924 -0.007493 20 H -0.040068 0.604151 -0.006787 -0.005093 21 H 0.007924 -0.006787 0.586137 -0.041737 22 H -0.007493 -0.005093 -0.041737 0.607619 Mulliken charges: 1 1 C -0.214861 2 C -0.263293 3 C -0.146728 4 C -0.369688 5 C 0.165872 6 C 0.229819 7 C -0.580690 8 H 0.127048 9 H 0.129608 10 H 0.129317 11 H 0.082718 12 O -0.526836 13 H 0.289432 14 H 0.089949 15 H 0.121390 16 H 0.113553 17 H 0.106069 18 H 0.102105 19 H 0.104576 20 H 0.104465 21 H 0.105696 22 H 0.100479 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008686 2 C -0.054251 3 C 0.061446 4 C -0.134745 5 C 0.255821 6 C 0.312538 7 C -0.194718 12 O -0.237404 APT charges: 1 1 C 0.114874 2 C 0.146416 3 C 0.128431 4 C 0.094618 5 C 0.629313 6 C 0.080951 7 C 0.069141 8 H -0.030936 9 H -0.030807 10 H -0.040884 11 H -0.074531 12 O -0.811001 13 H 0.313528 14 H -0.122119 15 H -0.040368 16 H -0.061516 17 H -0.046954 18 H -0.065216 19 H -0.068482 20 H -0.072582 21 H -0.047113 22 H -0.064762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002999 2 C 0.005352 3 C 0.016261 4 C -0.007266 5 C 0.507194 6 C 0.006420 7 C -0.033486 12 O -0.497474 Electronic spatial extent (au): = 1005.8921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2841 Y= 0.8912 Z= -1.4334 Tot= 2.1208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1047 YY= -54.4731 ZZ= -52.6708 XY= 1.9524 XZ= -1.2671 YZ= 1.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9782 YY= -2.3902 ZZ= -0.5879 XY= 1.9524 XZ= -1.2671 YZ= 1.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9423 YYY= -0.2497 ZZZ= 1.2196 XYY= -5.1549 XXY= -8.2429 XXZ= 3.7490 XZZ= -2.9276 YZZ= -0.6431 YYZ= -2.9843 XYZ= 2.8019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3421 YYYY= -480.0965 ZZZZ= -186.6976 XXXY= 16.4534 XXXZ= -9.8492 YYYX= 5.0593 YYYZ= 0.3170 ZZZX= -6.3654 ZZZY= -5.0168 XXYY= -189.6664 XXZZ= -147.6914 YYZZ= -112.6912 XXYZ= -7.3604 YYXZ= -2.1531 ZZXY= 7.6626 N-N= 4.173050251833D+02 E-N=-1.649976765031D+03 KE= 3.489052414612D+02 Exact polarizability: 119.526 -0.714 113.534 -0.207 1.055 107.798 Approx polarizability: 119.043 -0.110 117.376 -0.635 -1.007 119.598 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.1288 0.0004 0.0008 0.0011 11.8304 16.6188 Low frequencies --- 128.9361 174.7252 232.6569 Diagonal vibrational polarizability: 3.3837408 75.6381281 16.9922605 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 -- 128.9193 174.7116 232.6462 Red. masses -- 3.0182 2.4278 1.0389 Frc consts -- 0.0296 0.0437 0.0331 IR Inten -- 1.1341 2.4768 21.2312 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.11 -0.02 0.06 -0.14 -0.00 -0.01 0.02 2 6 0.03 0.04 -0.11 0.02 -0.07 0.09 -0.00 0.00 0.03 3 6 -0.01 0.05 0.11 -0.08 -0.10 0.12 0.01 0.00 -0.02 4 6 0.05 0.00 0.11 -0.02 0.04 -0.09 0.00 0.00 -0.01 5 6 0.02 0.00 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.01 6 6 0.00 0.01 0.01 -0.04 0.00 -0.06 0.00 -0.00 -0.00 7 6 0.03 -0.02 0.20 -0.01 -0.04 0.09 0.00 -0.00 0.00 8 1 0.20 0.06 0.25 0.12 -0.01 0.12 0.07 0.52 0.13 9 1 -0.03 -0.05 0.17 -0.08 -0.07 0.09 -0.11 -0.14 -0.51 10 1 -0.03 -0.09 0.34 -0.05 -0.10 0.18 0.05 -0.38 0.38 11 1 -0.13 -0.01 -0.02 -0.13 -0.04 -0.09 0.01 -0.01 -0.00 12 8 -0.14 -0.13 -0.13 0.13 0.09 0.01 -0.01 -0.01 -0.02 13 1 -0.16 -0.16 -0.26 0.15 0.00 0.07 -0.01 0.30 0.11 14 1 0.10 0.07 -0.17 -0.04 -0.03 0.03 0.00 0.01 -0.02 15 1 0.16 -0.06 0.11 0.00 0.23 -0.05 -0.01 -0.01 -0.01 16 1 0.03 0.00 0.19 -0.02 0.02 -0.26 0.00 0.00 -0.01 17 1 -0.14 0.17 0.14 -0.31 -0.18 0.08 0.05 -0.02 -0.02 18 1 0.02 -0.02 0.23 -0.03 -0.15 0.31 0.00 0.02 -0.05 19 1 0.04 -0.12 -0.17 0.23 -0.05 0.13 0.01 0.05 0.05 20 1 0.04 0.14 -0.21 -0.04 -0.12 0.20 -0.01 -0.02 0.06 21 1 0.06 0.19 -0.08 -0.17 0.24 -0.12 -0.01 -0.04 0.01 22 1 0.03 0.07 -0.20 0.07 0.07 -0.33 -0.01 -0.01 0.04 4 5 6 A A A Frequencies -- 252.9551 276.4636 304.3876 Red. masses -- 2.3940 1.3172 1.7502 Frc consts -- 0.0903 0.0593 0.0955 IR Inten -- 73.7587 91.1595 12.4573 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.00 -0.02 0.03 -0.03 0.03 -0.10 2 6 0.02 -0.02 0.04 -0.00 -0.02 -0.02 0.03 0.04 0.13 3 6 0.06 -0.02 -0.05 0.01 -0.02 0.02 0.07 0.04 -0.09 4 6 0.02 -0.02 0.00 0.02 -0.03 0.02 -0.00 -0.01 0.01 5 6 0.01 0.05 -0.03 0.01 0.04 -0.05 -0.01 -0.04 0.02 6 6 0.01 0.03 -0.05 -0.00 0.02 -0.01 0.00 -0.05 -0.04 7 6 0.02 -0.14 0.05 -0.01 -0.09 0.03 0.02 0.01 0.04 8 1 0.16 -0.14 0.08 -0.02 -0.28 -0.01 0.07 -0.11 0.03 9 1 -0.16 -0.21 0.03 -0.06 -0.08 0.23 0.09 0.06 0.22 10 1 0.07 -0.27 0.13 0.02 -0.00 -0.10 -0.07 0.14 -0.01 11 1 -0.04 0.10 -0.04 -0.04 0.09 0.01 -0.04 -0.12 -0.07 12 8 -0.12 0.22 0.02 -0.02 0.07 -0.05 -0.08 -0.05 0.01 13 1 -0.16 -0.56 -0.44 -0.00 0.82 0.28 -0.08 0.25 0.09 14 1 0.03 0.00 -0.00 0.01 0.04 -0.06 0.02 -0.06 0.01 15 1 0.03 -0.06 -0.01 0.09 -0.10 0.01 -0.07 -0.08 -0.01 16 1 -0.03 -0.03 0.04 -0.03 -0.04 0.10 0.04 0.01 0.05 17 1 0.17 -0.04 -0.05 -0.01 0.01 0.02 0.31 -0.05 -0.11 18 1 0.04 0.02 -0.14 0.01 -0.01 0.03 0.02 0.12 -0.31 19 1 0.03 0.05 0.06 -0.05 -0.06 -0.04 0.21 0.28 0.25 20 1 0.00 -0.05 0.08 0.02 0.01 -0.07 -0.09 -0.11 0.38 21 1 0.00 -0.16 -0.01 0.03 -0.06 0.02 -0.18 0.18 -0.09 22 1 0.02 -0.03 0.13 0.01 -0.01 0.09 0.00 0.02 -0.28 7 8 9 A A A Frequencies -- 320.5145 395.6856 414.0234 Red. masses -- 2.4332 2.0948 3.2821 Frc consts -- 0.1473 0.1932 0.3315 IR Inten -- 2.6139 6.3708 0.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.17 0.01 0.06 -0.10 -0.02 -0.01 0.05 0.05 2 6 0.08 0.01 -0.00 0.07 0.03 -0.04 -0.07 0.13 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.03 0.05 -0.23 0.05 -0.06 4 6 -0.07 0.02 -0.03 -0.02 0.16 -0.07 -0.08 -0.10 -0.06 5 6 -0.03 0.06 0.07 -0.01 -0.06 0.04 -0.02 -0.07 -0.02 6 6 0.03 0.07 0.12 0.02 -0.08 -0.02 0.17 -0.01 -0.03 7 6 -0.02 -0.17 -0.09 0.04 -0.03 -0.00 0.25 -0.04 0.02 8 1 -0.17 -0.25 -0.14 0.02 -0.05 -0.01 0.37 -0.08 0.03 9 1 -0.24 -0.26 -0.15 0.08 -0.01 0.04 0.20 -0.05 0.09 10 1 0.27 -0.30 -0.21 0.01 0.02 -0.03 0.21 -0.05 0.06 11 1 0.06 0.03 0.11 0.02 -0.12 -0.02 0.23 0.00 -0.02 12 8 -0.04 -0.09 0.01 -0.13 0.01 0.06 -0.01 0.01 0.02 13 1 -0.04 -0.04 0.02 -0.14 0.25 0.05 -0.01 0.02 0.03 14 1 -0.09 0.16 0.03 0.04 -0.11 0.04 -0.15 -0.01 0.04 15 1 -0.16 0.09 -0.02 -0.22 0.53 -0.01 -0.07 -0.24 -0.09 16 1 -0.07 0.01 -0.12 0.16 0.17 -0.48 0.01 -0.05 0.12 17 1 0.01 -0.06 -0.04 -0.15 0.03 0.04 -0.45 0.07 -0.06 18 1 -0.02 -0.08 -0.07 0.03 -0.07 0.16 -0.18 -0.02 0.16 19 1 0.11 0.00 0.00 0.06 -0.02 -0.06 -0.06 0.24 0.06 20 1 0.15 -0.05 -0.00 0.02 0.09 -0.06 0.01 -0.03 0.10 21 1 0.05 0.39 0.06 0.15 -0.20 -0.03 0.01 -0.05 0.03 22 1 0.15 0.18 -0.18 -0.03 -0.11 0.10 -0.17 -0.00 0.10 10 11 12 A A A Frequencies -- 490.4312 562.4624 648.3858 Red. masses -- 2.2095 2.2779 2.7771 Frc consts -- 0.3131 0.4246 0.6879 IR Inten -- 8.0333 3.2475 7.1437 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 -0.05 0.04 0.02 0.03 -0.05 0.04 -0.03 2 6 0.15 0.10 0.00 0.07 0.07 -0.01 -0.03 -0.02 -0.03 3 6 -0.03 0.05 0.01 -0.04 0.02 -0.05 0.01 -0.04 -0.05 4 6 -0.10 0.02 0.08 0.12 -0.08 -0.10 0.14 -0.06 -0.08 5 6 -0.10 0.01 -0.02 0.07 -0.08 -0.04 0.11 0.08 0.11 6 6 -0.06 0.02 -0.07 -0.03 -0.09 0.13 -0.03 0.17 -0.12 7 6 -0.08 -0.02 -0.01 -0.13 0.02 0.02 -0.05 0.02 -0.00 8 1 -0.03 -0.08 -0.01 -0.40 0.11 -0.02 0.17 -0.08 0.02 9 1 -0.18 -0.06 0.01 0.06 0.06 -0.13 -0.25 -0.02 0.14 10 1 -0.02 -0.07 -0.01 -0.11 0.09 -0.09 -0.05 -0.04 0.07 11 1 -0.10 -0.01 -0.09 -0.10 -0.02 0.14 -0.03 0.05 -0.15 12 8 0.08 -0.03 -0.02 -0.05 0.07 0.00 -0.06 -0.12 0.12 13 1 0.11 -0.11 0.14 -0.08 0.06 -0.18 -0.09 0.07 -0.00 14 1 -0.09 -0.03 0.00 0.06 -0.09 -0.02 0.08 0.09 0.13 15 1 0.01 -0.19 0.05 0.13 -0.23 -0.13 0.02 -0.07 -0.10 16 1 -0.15 0.03 0.30 0.16 -0.04 0.08 0.12 -0.07 -0.10 17 1 -0.13 0.15 0.03 -0.40 0.03 -0.06 -0.30 -0.05 -0.06 18 1 -0.02 -0.16 0.06 0.05 -0.05 0.31 0.10 0.02 0.29 19 1 0.33 0.28 0.10 0.16 0.25 0.08 0.09 0.14 0.05 20 1 0.02 -0.03 0.24 0.04 -0.09 0.17 -0.07 -0.15 0.13 21 1 0.24 -0.37 -0.09 0.14 0.17 0.08 0.01 -0.38 -0.12 22 1 0.01 -0.07 0.29 -0.02 -0.02 -0.09 0.00 0.12 0.41 13 14 15 A A A Frequencies -- 754.0159 813.4729 841.8203 Red. masses -- 2.7164 1.5852 2.7253 Frc consts -- 0.9099 0.6181 1.1379 IR Inten -- 1.8693 2.9280 4.7141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 -0.11 0.01 -0.07 0.05 -0.11 -0.01 -0.05 2 6 -0.07 -0.10 -0.06 0.04 -0.03 0.06 0.01 0.16 -0.02 3 6 -0.02 -0.00 -0.06 0.07 0.06 -0.03 0.22 -0.06 0.10 4 6 -0.02 0.10 0.03 0.01 0.08 -0.08 -0.01 -0.14 -0.10 5 6 0.06 0.21 0.10 -0.07 0.03 -0.03 -0.11 0.05 -0.00 6 6 0.01 -0.04 0.13 -0.02 -0.01 -0.04 -0.01 -0.01 0.07 7 6 0.09 -0.02 0.01 0.01 0.00 -0.02 0.07 -0.00 0.01 8 1 -0.16 0.04 -0.03 0.17 -0.04 0.01 -0.07 -0.00 -0.02 9 1 0.24 0.01 -0.12 -0.08 -0.01 0.06 0.10 -0.01 -0.07 10 1 0.19 0.03 -0.12 -0.03 -0.04 0.06 0.16 -0.00 -0.08 11 1 -0.04 -0.13 0.09 0.09 0.04 -0.01 -0.05 -0.05 0.05 12 8 0.00 0.00 -0.04 -0.02 -0.04 0.06 -0.00 0.01 -0.01 13 1 -0.01 0.03 -0.11 -0.01 -0.04 0.11 0.03 -0.07 0.13 14 1 0.11 0.29 -0.00 -0.07 -0.03 0.03 -0.31 0.17 0.04 15 1 -0.02 -0.14 -0.02 0.12 -0.35 -0.17 0.00 -0.02 -0.07 16 1 -0.24 0.06 0.24 -0.10 0.10 0.36 -0.22 -0.23 -0.26 17 1 -0.25 0.03 -0.06 -0.27 -0.08 -0.08 0.03 -0.01 0.10 18 1 0.04 -0.05 0.15 0.15 -0.04 0.26 0.26 -0.09 0.27 19 1 0.14 0.18 0.08 -0.24 -0.15 -0.04 0.04 0.12 -0.03 20 1 -0.30 -0.23 0.26 0.07 0.18 -0.18 -0.20 0.32 -0.01 21 1 0.04 -0.07 -0.08 -0.23 0.22 0.07 -0.03 -0.10 -0.05 22 1 -0.01 -0.14 -0.14 0.16 -0.06 -0.30 -0.33 -0.07 0.05 16 17 18 A A A Frequencies -- 860.0674 898.3936 944.9361 Red. masses -- 2.1448 1.4198 2.5932 Frc consts -- 0.9347 0.6751 1.3643 IR Inten -- 1.5799 19.2100 26.7943 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.08 -0.02 -0.05 0.07 0.11 -0.08 -0.06 2 6 -0.10 -0.08 -0.00 -0.01 -0.03 -0.07 -0.03 0.04 0.11 3 6 -0.03 0.09 0.05 0.06 0.01 -0.05 -0.02 0.07 0.02 4 6 0.07 -0.04 -0.04 0.00 -0.03 0.08 -0.04 -0.11 -0.04 5 6 -0.10 -0.06 -0.09 -0.03 -0.04 0.02 0.04 -0.01 0.19 6 6 0.01 0.10 0.06 -0.00 0.03 -0.01 0.09 0.01 -0.01 7 6 0.03 0.05 0.03 -0.01 0.02 -0.03 -0.10 0.05 0.02 8 1 -0.16 -0.10 -0.05 0.24 -0.05 0.01 -0.05 -0.09 0.00 9 1 -0.24 -0.07 -0.07 -0.19 -0.01 0.12 -0.35 -0.03 0.08 10 1 0.41 -0.11 -0.14 -0.06 -0.06 0.10 0.03 -0.07 0.02 11 1 -0.09 0.19 0.07 0.21 0.13 0.05 0.15 -0.25 -0.07 12 8 -0.01 -0.01 0.06 0.01 0.02 -0.05 0.02 0.04 -0.13 13 1 0.01 -0.07 0.16 0.04 -0.04 0.08 0.02 0.05 -0.15 14 1 -0.24 -0.02 -0.01 0.03 -0.05 -0.02 -0.04 0.12 0.13 15 1 0.20 0.06 -0.00 -0.16 0.21 0.11 -0.39 -0.09 -0.08 16 1 0.20 0.00 -0.07 0.07 -0.05 -0.22 0.06 -0.08 -0.11 17 1 0.16 0.11 0.06 -0.21 0.31 0.04 -0.05 -0.08 -0.03 18 1 -0.05 0.35 -0.06 0.13 -0.16 0.22 0.00 0.21 0.09 19 1 0.08 0.00 0.05 -0.05 0.36 0.07 -0.26 -0.21 -0.03 20 1 -0.28 -0.08 0.15 -0.09 -0.21 0.18 -0.04 0.32 -0.17 21 1 0.15 0.02 -0.05 -0.09 0.26 0.12 -0.09 -0.06 -0.09 22 1 0.21 -0.04 -0.11 0.12 -0.03 -0.24 0.19 -0.06 -0.11 19 20 21 A A A Frequencies -- 971.9221 974.1390 1004.3567 Red. masses -- 1.5592 2.4242 1.4086 Frc consts -- 0.8678 1.3554 0.8371 IR Inten -- 9.8453 88.3606 15.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.02 0.05 -0.13 0.00 0.06 0.00 0.02 2 6 0.04 0.06 0.02 -0.01 0.11 -0.02 -0.01 -0.02 0.04 3 6 -0.01 -0.06 -0.05 -0.07 -0.04 0.05 0.01 0.06 -0.02 4 6 -0.03 0.02 0.06 -0.05 -0.06 -0.02 -0.03 -0.07 0.03 5 6 0.07 -0.06 -0.03 0.11 0.14 -0.11 0.01 0.05 -0.03 6 6 -0.00 0.07 -0.00 0.09 -0.00 -0.01 -0.03 0.01 -0.07 7 6 0.03 0.07 0.07 -0.10 -0.01 -0.01 0.03 -0.07 0.04 8 1 -0.29 -0.10 -0.04 0.06 0.03 0.03 -0.31 0.14 0.01 9 1 -0.24 -0.06 -0.12 -0.06 0.02 0.09 0.43 0.03 -0.20 10 1 0.48 -0.08 -0.19 -0.25 0.02 0.10 -0.05 0.14 -0.12 11 1 -0.22 0.19 0.00 0.23 0.25 0.07 -0.37 0.06 -0.11 12 8 0.01 -0.01 0.02 -0.01 -0.06 0.12 0.00 -0.02 0.02 13 1 -0.02 0.05 -0.10 -0.06 0.08 -0.14 0.00 -0.03 0.02 14 1 0.21 -0.16 -0.05 0.04 0.14 -0.04 -0.00 0.04 -0.00 15 1 -0.11 0.02 0.04 0.14 0.14 0.06 -0.16 0.11 0.05 16 1 0.06 0.05 0.03 -0.25 -0.15 -0.19 -0.05 -0.10 -0.20 17 1 -0.10 -0.07 -0.05 0.21 0.08 0.09 -0.11 0.25 0.03 18 1 -0.02 -0.35 -0.04 -0.16 -0.08 -0.25 0.06 0.06 0.14 19 1 -0.16 0.01 -0.03 -0.06 0.14 -0.01 -0.27 0.08 0.03 20 1 0.08 0.15 -0.10 -0.11 0.15 0.02 0.10 -0.02 -0.05 21 1 -0.28 -0.03 -0.05 0.02 0.22 0.07 -0.19 -0.02 -0.02 22 1 -0.12 -0.09 -0.12 -0.05 -0.21 -0.38 0.31 0.09 -0.00 22 23 24 A A A Frequencies -- 1034.5357 1077.7861 1097.0513 Red. masses -- 1.7294 1.9671 2.3102 Frc consts -- 1.0905 1.3463 1.6382 IR Inten -- 3.1609 11.9712 1.9001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.00 -0.11 -0.01 0.02 -0.00 0.09 -0.01 2 6 0.12 -0.01 0.01 0.11 -0.09 -0.03 -0.06 -0.07 -0.01 3 6 -0.09 0.03 -0.03 0.01 0.15 0.07 0.08 0.00 -0.01 4 6 0.11 -0.04 0.01 -0.11 -0.05 -0.06 -0.05 0.06 0.01 5 6 -0.07 0.08 0.04 0.08 -0.02 -0.01 -0.02 -0.01 -0.09 6 6 0.02 -0.01 0.00 -0.03 0.02 0.02 0.23 -0.07 -0.03 7 6 -0.01 0.00 0.01 0.02 0.02 -0.01 -0.11 0.03 0.08 8 1 -0.04 -0.01 0.00 0.06 -0.02 -0.01 -0.36 -0.06 0.01 9 1 -0.01 -0.00 -0.01 -0.08 -0.01 0.03 -0.23 -0.03 -0.04 10 1 0.03 -0.01 -0.01 0.07 -0.03 0.00 0.07 -0.01 -0.05 11 1 0.01 -0.14 -0.03 0.01 0.17 0.07 0.26 -0.32 -0.10 12 8 -0.01 0.00 -0.02 0.01 -0.01 0.02 -0.00 -0.00 0.04 13 1 0.03 -0.09 0.18 -0.05 0.13 -0.27 -0.00 -0.03 0.04 14 1 -0.28 0.27 0.04 0.09 -0.10 0.04 -0.06 0.06 -0.11 15 1 0.24 0.20 0.08 -0.26 -0.14 -0.11 0.10 0.02 0.02 16 1 0.31 0.01 -0.10 -0.27 -0.10 -0.06 -0.29 -0.01 0.02 17 1 0.06 0.16 0.01 0.08 0.26 0.10 -0.08 0.21 0.05 18 1 -0.11 0.04 -0.12 0.03 0.39 0.08 0.12 0.05 0.16 19 1 0.00 -0.07 -0.03 0.36 -0.20 -0.02 -0.15 0.11 0.04 20 1 0.44 -0.17 -0.11 0.22 -0.22 0.01 0.16 -0.28 0.02 21 1 -0.33 -0.07 -0.04 -0.07 0.01 0.03 -0.17 -0.24 -0.12 22 1 -0.23 -0.13 -0.12 -0.20 -0.05 -0.02 -0.17 0.05 0.13 25 26 27 A A A Frequencies -- 1101.9669 1133.4060 1163.7904 Red. masses -- 1.4897 1.2508 2.0709 Frc consts -- 1.0659 0.9467 1.6526 IR Inten -- 3.9542 4.1364 17.5350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.04 0.04 0.00 -0.01 -0.02 0.03 -0.10 2 6 0.02 -0.03 -0.00 -0.02 0.03 0.04 0.03 -0.04 0.09 3 6 0.02 0.03 -0.02 -0.01 -0.01 -0.05 0.01 0.06 -0.07 4 6 -0.02 0.01 0.03 0.04 -0.02 0.07 -0.03 -0.05 0.06 5 6 -0.01 -0.04 -0.02 -0.02 0.06 -0.05 0.04 0.00 -0.13 6 6 0.12 0.09 0.01 -0.01 -0.04 -0.01 -0.04 -0.02 0.17 7 6 -0.06 -0.08 0.02 0.00 0.02 -0.00 0.01 0.02 -0.09 8 1 -0.15 0.16 0.05 0.05 -0.05 -0.01 0.37 -0.04 -0.02 9 1 0.28 0.04 -0.04 -0.06 -0.00 -0.00 -0.09 0.03 0.18 10 1 -0.29 0.13 0.02 0.05 -0.03 0.01 -0.11 -0.08 0.14 11 1 0.17 0.41 0.11 -0.02 0.12 0.04 0.01 -0.26 0.10 12 8 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 0.05 13 1 0.03 -0.08 0.13 0.06 -0.16 0.36 -0.02 0.05 -0.08 14 1 -0.14 0.11 -0.04 0.31 -0.04 -0.21 -0.05 0.23 -0.25 15 1 -0.27 -0.07 -0.02 -0.31 0.03 0.03 -0.07 0.11 0.08 16 1 0.37 0.14 0.09 -0.10 -0.09 -0.14 0.12 -0.02 -0.13 17 1 -0.09 -0.18 -0.09 -0.13 -0.25 -0.13 -0.16 0.16 -0.04 18 1 0.03 -0.10 0.03 0.08 0.39 0.18 0.03 -0.24 0.04 19 1 0.20 -0.18 -0.03 0.09 -0.17 -0.02 -0.18 -0.15 0.01 20 1 -0.19 0.14 0.01 0.18 -0.04 -0.06 -0.04 0.20 -0.09 21 1 0.02 -0.04 -0.03 0.21 0.04 0.02 -0.08 -0.25 -0.17 22 1 -0.10 -0.03 -0.00 -0.29 -0.12 -0.06 0.19 0.14 0.23 28 29 30 A A A Frequencies -- 1232.0029 1239.7879 1273.3575 Red. masses -- 1.4698 1.2715 1.2708 Frc consts -- 1.3144 1.1515 1.2140 IR Inten -- 0.4264 59.9908 7.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.09 -0.02 -0.02 -0.03 -0.04 0.02 -0.02 2 6 -0.03 0.02 0.05 0.03 0.01 -0.02 0.02 -0.04 0.08 3 6 0.01 -0.05 -0.03 -0.04 -0.02 0.05 -0.02 0.04 -0.08 4 6 0.00 0.04 0.01 0.02 0.02 -0.06 0.01 -0.02 -0.01 5 6 -0.03 -0.06 0.04 0.02 -0.04 0.03 -0.01 0.01 0.04 6 6 -0.00 0.08 0.07 0.01 0.05 0.06 -0.00 -0.02 -0.04 7 6 -0.00 -0.05 -0.04 -0.01 -0.02 -0.01 0.00 -0.00 0.04 8 1 0.10 0.11 0.02 0.03 0.04 0.01 -0.10 -0.01 0.01 9 1 0.13 0.02 0.07 0.09 0.02 0.02 0.02 -0.01 -0.06 10 1 -0.18 0.04 0.04 -0.08 0.01 0.03 0.06 0.02 -0.04 11 1 0.00 0.33 0.14 0.09 0.04 0.07 0.26 0.15 0.05 12 8 0.02 -0.00 -0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.02 13 1 -0.04 0.13 -0.27 0.08 -0.23 0.53 0.02 -0.05 0.12 14 1 -0.07 -0.22 0.20 0.42 -0.07 -0.24 0.17 -0.22 0.11 15 1 0.26 0.09 0.06 0.01 -0.12 -0.09 0.39 0.16 0.08 16 1 -0.24 -0.05 0.01 -0.24 -0.06 0.01 -0.27 -0.13 -0.12 17 1 -0.03 0.10 0.01 0.13 0.12 0.09 -0.10 0.32 0.01 18 1 0.07 0.20 0.12 -0.07 0.03 -0.09 -0.02 -0.24 -0.04 19 1 -0.28 0.07 0.02 -0.10 0.14 -0.00 0.13 -0.30 -0.01 20 1 0.34 -0.16 -0.08 0.01 0.01 0.00 -0.20 0.24 -0.03 21 1 -0.02 -0.13 -0.13 -0.31 -0.15 -0.10 0.29 0.07 0.05 22 1 -0.26 -0.12 -0.06 0.24 0.09 0.05 -0.01 0.04 0.08 31 32 33 A A A Frequencies -- 1286.8186 1336.3083 1349.0047 Red. masses -- 1.2276 1.2424 1.3226 Frc consts -- 1.1977 1.3071 1.4181 IR Inten -- 9.4497 3.4984 3.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.05 -0.01 -0.06 -0.04 0.01 -0.02 2 6 0.04 0.04 -0.04 0.00 0.02 0.02 -0.00 0.01 -0.01 3 6 -0.02 -0.01 -0.04 -0.00 -0.01 0.03 0.00 0.04 0.02 4 6 0.02 0.00 0.06 0.01 -0.00 -0.00 0.02 0.01 0.02 5 6 -0.04 -0.03 -0.02 -0.01 0.02 -0.02 0.04 0.01 0.01 6 6 0.00 0.03 0.01 -0.09 -0.02 -0.02 0.04 -0.12 -0.00 7 6 0.00 -0.02 0.02 0.01 -0.01 0.06 -0.01 0.04 -0.02 8 1 -0.08 0.04 0.02 -0.10 -0.02 0.02 0.05 -0.13 -0.04 9 1 0.04 -0.01 -0.01 0.07 -0.02 -0.11 -0.10 0.01 0.02 10 1 -0.00 0.03 -0.02 0.13 0.02 -0.09 0.03 -0.09 0.09 11 1 0.23 -0.19 -0.02 0.70 0.07 0.11 -0.23 0.54 0.15 12 8 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.02 13 1 -0.03 0.10 -0.22 -0.02 0.05 -0.10 0.02 -0.06 0.15 14 1 -0.03 -0.07 0.01 -0.01 0.01 -0.02 -0.32 0.00 0.29 15 1 0.16 0.15 0.11 -0.20 -0.09 -0.05 -0.02 0.08 0.03 16 1 -0.27 -0.11 -0.10 0.14 0.04 0.01 -0.21 -0.07 0.00 17 1 -0.11 -0.36 -0.16 0.08 -0.04 0.03 -0.04 -0.27 -0.09 18 1 0.03 0.37 0.08 -0.01 -0.01 0.01 -0.02 -0.09 -0.05 19 1 0.26 -0.06 -0.04 -0.23 0.16 0.02 -0.03 0.09 0.01 20 1 -0.12 0.14 -0.00 0.27 -0.14 -0.05 0.12 -0.08 -0.03 21 1 -0.29 -0.03 -0.01 0.24 0.02 -0.01 -0.02 -0.10 -0.05 22 1 0.37 0.12 0.05 0.25 0.11 0.09 0.34 0.16 0.09 34 35 36 A A A Frequencies -- 1351.2510 1371.6704 1374.5742 Red. masses -- 1.4018 1.4069 1.4134 Frc consts -- 1.5081 1.5596 1.5734 IR Inten -- 14.2395 0.6674 1.3920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.01 -0.06 0.02 -0.01 -0.00 -0.01 0.01 2 6 -0.03 0.05 0.03 0.13 -0.07 -0.00 -0.02 0.06 0.02 3 6 0.02 -0.00 -0.01 -0.03 -0.06 -0.01 -0.02 -0.14 -0.05 4 6 -0.02 0.03 0.00 -0.04 -0.00 -0.00 0.05 0.06 0.01 5 6 0.06 -0.11 0.03 0.00 -0.00 0.01 -0.02 -0.00 -0.00 6 6 0.01 0.06 -0.03 0.03 -0.03 -0.02 0.01 -0.05 -0.01 7 6 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.01 0.02 -0.00 8 1 0.02 0.04 0.01 -0.00 -0.04 -0.01 -0.03 -0.05 -0.02 9 1 0.00 -0.00 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 10 1 -0.02 0.04 -0.03 0.01 -0.01 0.02 -0.01 -0.02 0.05 11 1 -0.19 -0.15 -0.11 -0.14 0.10 -0.01 -0.05 0.21 0.06 12 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 13 1 0.02 -0.06 0.11 -0.00 0.00 -0.01 -0.02 0.04 -0.10 14 1 -0.19 0.50 -0.30 0.01 0.10 -0.08 -0.14 0.14 -0.03 15 1 0.18 0.02 0.03 0.13 0.10 0.05 -0.27 -0.18 -0.10 16 1 -0.21 -0.04 -0.00 0.11 0.07 0.10 0.04 0.06 0.04 17 1 -0.03 -0.00 -0.01 0.05 0.02 0.01 0.10 0.62 0.19 18 1 0.03 0.00 0.03 0.04 0.50 0.15 0.03 0.23 0.09 19 1 0.04 -0.11 -0.02 -0.45 0.33 0.04 0.27 -0.26 -0.05 20 1 0.28 -0.16 -0.03 -0.31 0.29 0.01 -0.05 0.11 -0.00 21 1 0.42 0.26 0.14 0.28 0.07 0.05 -0.14 -0.01 -0.01 22 1 0.18 0.03 0.02 -0.03 0.04 0.05 0.21 0.08 0.07 37 38 39 A A A Frequencies -- 1383.9972 1397.1909 1410.7245 Red. masses -- 1.5527 1.3556 1.3443 Frc consts -- 1.7523 1.5591 1.5762 IR Inten -- 2.2625 8.2485 5.4986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.06 -0.04 -0.01 0.07 0.03 0.02 2 6 0.06 -0.03 0.01 -0.01 0.03 0.01 0.02 -0.03 -0.01 3 6 -0.05 0.03 0.01 0.01 -0.03 -0.00 -0.01 0.00 -0.01 4 6 0.16 0.04 0.03 -0.03 -0.01 -0.00 0.02 0.03 0.02 5 6 -0.06 -0.01 -0.03 -0.01 0.05 -0.03 0.06 -0.06 0.00 6 6 0.05 0.05 0.01 0.08 0.03 0.03 -0.07 -0.01 -0.03 7 6 -0.00 -0.02 -0.01 -0.11 0.00 0.00 -0.09 0.01 0.03 8 1 -0.01 0.07 0.01 0.41 -0.02 0.09 0.37 -0.08 0.09 9 1 -0.01 -0.01 0.04 0.36 0.16 -0.02 0.35 0.11 -0.17 10 1 -0.05 0.04 -0.01 0.32 -0.18 -0.17 0.35 -0.11 -0.23 11 1 -0.15 -0.21 -0.09 -0.19 -0.19 -0.07 0.20 0.07 0.03 12 8 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 13 1 -0.02 0.05 -0.14 0.01 -0.01 0.04 0.01 -0.02 0.08 14 1 -0.12 -0.12 0.12 0.10 -0.38 0.26 -0.30 0.29 -0.03 15 1 -0.51 -0.18 -0.12 0.01 0.00 0.00 -0.05 -0.01 0.00 16 1 -0.45 -0.18 -0.13 0.18 0.07 0.04 -0.22 -0.06 -0.02 17 1 0.10 0.02 0.02 0.03 0.07 0.03 -0.05 0.01 -0.01 18 1 -0.09 -0.21 -0.10 0.03 0.07 0.06 -0.02 0.03 -0.04 19 1 -0.25 0.06 -0.00 0.04 -0.07 -0.02 -0.02 0.04 0.02 20 1 -0.12 0.06 0.06 0.12 -0.07 -0.00 -0.18 0.11 0.01 21 1 0.25 0.09 0.06 0.16 0.10 0.06 -0.20 -0.04 -0.04 22 1 -0.07 -0.02 -0.01 0.21 0.07 0.05 -0.27 -0.09 -0.02 40 41 42 A A A Frequencies -- 1419.1643 1472.8871 1479.5592 Red. masses -- 1.4625 1.0882 1.0973 Frc consts -- 1.7354 1.3910 1.4153 IR Inten -- 5.9796 6.0471 8.9281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.03 -0.04 -0.05 2 6 0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.00 3 6 0.01 -0.04 -0.01 -0.01 -0.00 -0.02 0.03 -0.01 0.03 4 6 -0.03 0.02 0.02 0.03 -0.04 -0.05 0.02 -0.02 -0.02 5 6 0.14 0.00 -0.08 0.00 -0.01 -0.01 -0.02 0.01 0.00 6 6 -0.05 0.05 0.02 -0.00 0.01 0.00 0.01 -0.01 -0.00 7 6 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 8 1 -0.17 0.03 -0.03 0.02 0.05 0.02 -0.03 -0.05 -0.02 9 1 -0.14 -0.07 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.01 10 1 -0.16 0.10 0.06 0.01 0.04 -0.05 -0.02 -0.02 0.04 11 1 0.16 -0.30 -0.05 0.02 -0.04 -0.01 -0.01 0.03 0.00 12 8 -0.04 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.06 -0.19 0.40 -0.00 0.00 0.00 -0.01 0.02 -0.04 14 1 -0.40 -0.22 0.53 0.00 0.00 -0.02 0.04 -0.02 -0.03 15 1 -0.05 0.00 0.02 -0.25 0.59 0.07 -0.10 0.17 0.02 16 1 -0.00 0.04 0.04 -0.14 0.01 0.62 -0.03 -0.00 0.19 17 1 -0.05 0.10 0.02 0.20 0.03 0.01 -0.31 0.03 0.01 18 1 0.02 0.18 0.02 0.05 -0.08 0.18 -0.07 0.08 -0.31 19 1 -0.02 -0.02 -0.01 0.14 0.09 0.06 -0.04 0.01 -0.01 20 1 -0.03 0.03 0.01 0.06 0.08 -0.14 0.01 -0.03 0.01 21 1 0.01 0.07 0.02 0.03 -0.08 -0.01 -0.22 0.54 0.07 22 1 -0.07 -0.04 0.01 0.02 -0.01 -0.10 -0.13 0.01 0.58 43 44 45 A A A Frequencies -- 1482.9422 1487.9929 1493.3071 Red. masses -- 1.0844 1.0485 1.0988 Frc consts -- 1.4051 1.3677 1.4436 IR Inten -- 8.1829 11.0563 4.3371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.00 0.00 -0.01 0.02 -0.02 -0.02 2 6 0.03 0.04 -0.02 0.00 0.01 -0.00 -0.03 -0.05 0.01 3 6 -0.03 0.02 -0.03 0.00 0.00 0.00 -0.04 0.02 -0.02 4 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 5 6 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 6 6 -0.01 -0.00 -0.00 0.01 -0.02 0.02 0.01 0.00 0.00 7 6 0.00 0.01 0.00 0.00 -0.03 0.04 -0.00 0.00 0.00 8 1 -0.02 -0.09 -0.03 0.39 0.17 0.14 0.02 -0.03 -0.00 9 1 0.04 0.01 -0.04 -0.37 -0.22 -0.33 -0.02 -0.01 -0.04 10 1 -0.02 -0.03 0.06 -0.11 0.51 -0.45 -0.03 0.03 0.00 11 1 0.03 0.02 0.01 -0.07 0.05 0.03 -0.03 -0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 14 1 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.01 -0.01 0.03 15 1 0.03 0.06 0.02 0.02 -0.02 -0.00 0.08 -0.18 -0.02 16 1 -0.01 0.00 0.03 0.03 0.01 -0.02 0.02 -0.00 -0.19 17 1 0.43 -0.10 -0.04 -0.01 -0.01 -0.00 0.39 -0.06 -0.02 18 1 0.10 -0.13 0.42 -0.00 0.01 -0.01 0.07 -0.13 0.36 19 1 -0.27 -0.35 -0.20 -0.03 -0.05 -0.03 0.27 0.34 0.19 20 1 -0.15 -0.26 0.39 -0.01 -0.04 0.05 0.12 0.23 -0.38 21 1 -0.13 0.17 0.01 -0.04 0.01 -0.01 -0.11 0.27 0.04 22 1 -0.06 0.00 0.20 0.03 0.02 0.05 -0.08 -0.01 0.28 46 47 48 A A A Frequencies -- 1502.2113 2979.2513 2989.3947 Red. masses -- 1.0539 1.0828 1.0820 Frc consts -- 1.4013 5.6625 5.6971 IR Inten -- 9.1023 57.6339 53.7939 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 5 6 0.01 0.01 0.00 -0.04 -0.04 -0.04 -0.02 -0.02 -0.03 6 6 -0.01 -0.03 -0.02 -0.01 -0.01 0.04 0.01 0.02 -0.07 7 6 -0.00 -0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.01 8 1 -0.09 0.66 0.12 -0.01 -0.01 0.05 0.01 0.01 -0.06 9 1 -0.13 0.04 0.58 0.00 -0.01 0.00 -0.02 0.05 -0.01 10 1 0.29 -0.06 -0.24 0.00 0.00 -0.00 -0.03 -0.04 -0.04 11 1 0.03 0.07 0.01 0.07 0.13 -0.47 -0.11 -0.23 0.79 12 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.01 -0.04 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.03 0.04 0.01 0.42 0.48 0.56 0.23 0.27 0.31 15 1 0.01 -0.02 -0.00 0.01 0.02 -0.08 0.02 0.05 -0.18 16 1 0.01 0.00 -0.02 0.02 -0.07 0.01 0.03 -0.09 0.02 17 1 0.04 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.03 18 1 0.01 -0.00 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 19 1 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.06 20 1 -0.03 -0.01 0.03 -0.00 -0.00 -0.00 0.02 0.03 0.03 21 1 -0.04 0.06 0.01 -0.02 -0.02 0.10 0.02 0.03 -0.13 22 1 -0.01 0.01 0.08 -0.00 0.01 -0.00 -0.01 0.03 -0.00 49 50 51 A A A Frequencies -- 2995.2457 3008.7572 3013.7442 Red. masses -- 1.0678 1.0555 1.0416 Frc consts -- 5.6443 5.6297 5.5740 IR Inten -- 48.2776 29.6450 86.0425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 -0.03 -0.05 0.01 -0.01 -0.02 2 6 0.02 0.04 -0.05 0.01 0.01 0.01 0.00 0.00 0.01 3 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -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 -0.01 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.04 0.01 -0.01 8 1 -0.00 -0.01 0.03 0.05 0.07 -0.29 -0.10 -0.12 0.55 9 1 -0.01 0.02 -0.00 0.06 -0.19 0.04 -0.13 0.39 -0.08 10 1 -0.01 -0.02 -0.02 0.13 0.16 0.15 -0.28 -0.34 -0.32 11 1 -0.00 -0.01 0.03 -0.02 -0.03 0.11 -0.01 -0.02 0.05 12 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.02 0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 15 1 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.05 16 1 0.01 -0.03 0.01 -0.00 0.01 -0.00 -0.02 0.06 -0.01 17 1 0.00 0.03 -0.10 -0.00 -0.01 0.02 -0.00 -0.01 0.02 18 1 0.09 -0.00 -0.02 0.02 -0.00 -0.00 0.01 -0.00 -0.00 19 1 -0.14 -0.30 0.85 0.00 0.00 0.01 0.01 0.02 -0.04 20 1 -0.16 -0.18 -0.21 -0.10 -0.12 -0.12 -0.06 -0.07 -0.07 21 1 0.02 0.03 -0.15 -0.09 -0.17 0.64 -0.05 -0.08 0.32 22 1 -0.03 0.09 -0.01 -0.18 0.51 -0.09 -0.08 0.23 -0.04 52 53 54 A A A Frequencies -- 3017.7650 3019.9064 3041.5434 Red. masses -- 1.0607 1.0670 1.0922 Frc consts -- 5.6915 5.7332 5.9531 IR Inten -- 45.5150 70.5493 83.8826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.05 0.02 2 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 3 6 -0.05 0.02 -0.03 0.00 -0.01 0.03 -0.01 0.00 -0.01 4 6 0.01 -0.02 -0.01 0.02 -0.02 -0.06 -0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 8 1 0.01 0.01 -0.03 0.01 0.01 -0.05 -0.01 -0.01 0.07 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 10 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 1 -0.00 -0.01 0.03 -0.01 -0.03 0.10 0.01 0.02 -0.08 12 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.03 0.04 0.04 0.09 0.10 0.12 -0.02 -0.02 -0.02 15 1 -0.03 -0.06 0.22 -0.10 -0.19 0.75 0.02 0.03 -0.12 16 1 -0.10 0.28 -0.04 -0.12 0.37 -0.06 -0.02 0.04 -0.01 17 1 -0.04 -0.19 0.60 0.02 0.11 -0.36 -0.01 -0.04 0.14 18 1 0.60 -0.02 -0.19 -0.05 -0.00 0.02 0.16 -0.01 -0.05 19 1 0.01 0.02 -0.05 -0.01 -0.01 0.02 -0.03 -0.05 0.12 20 1 -0.11 -0.12 -0.13 0.09 0.10 0.10 0.36 0.43 0.44 21 1 0.01 0.02 -0.07 0.00 0.01 -0.03 0.03 0.05 -0.22 22 1 0.02 -0.06 0.01 -0.02 0.05 -0.01 -0.19 0.54 -0.07 55 56 57 A A A Frequencies -- 3045.1713 3051.3118 3059.9731 Red. masses -- 1.1010 1.0994 1.1034 Frc consts -- 6.0155 6.0308 6.0870 IR Inten -- 76.3182 72.9060 107.8149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.05 -0.00 0.02 -0.02 0.00 -0.00 0.01 2 6 -0.02 -0.02 -0.04 -0.00 -0.00 -0.02 0.00 0.00 0.02 3 6 -0.03 -0.00 0.02 0.05 0.01 -0.04 -0.03 -0.01 0.05 4 6 -0.00 0.01 0.00 0.01 -0.05 0.02 0.01 -0.06 0.04 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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 8 1 0.01 0.01 -0.04 0.01 0.01 -0.04 -0.01 -0.01 0.05 9 1 -0.01 0.05 -0.01 -0.00 0.01 -0.00 0.01 -0.03 0.00 10 1 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.02 0.03 0.03 11 1 -0.01 -0.02 0.08 -0.00 -0.01 0.03 0.00 0.01 -0.02 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 15 1 0.01 0.02 -0.06 0.03 0.03 -0.17 0.07 0.11 -0.47 16 1 0.03 -0.08 0.01 -0.19 0.57 -0.07 -0.19 0.56 -0.07 17 1 0.00 0.04 -0.12 -0.01 -0.12 0.37 0.02 0.15 -0.47 18 1 0.38 -0.02 -0.11 -0.53 0.02 0.15 0.31 -0.01 -0.08 19 1 -0.04 -0.08 0.22 -0.03 -0.08 0.20 0.02 0.05 -0.14 20 1 0.24 0.28 0.29 0.08 0.09 0.09 -0.07 -0.08 -0.09 21 1 -0.08 -0.12 0.51 -0.03 -0.04 0.16 0.01 0.02 -0.08 22 1 0.16 -0.46 0.06 0.06 -0.17 0.02 -0.01 0.04 -0.00 58 59 60 A A A Frequencies -- 3067.8022 3077.7800 3821.1791 Red. masses -- 1.1011 1.1006 1.0662 Frc consts -- 6.1057 6.1428 9.1726 IR Inten -- 87.3540 54.5660 48.1778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.02 -0.00 -0.09 0.00 -0.09 0.00 0.00 0.00 -0.00 8 1 -0.14 -0.16 0.69 0.03 0.02 -0.16 -0.00 0.00 0.00 9 1 0.06 -0.19 0.01 -0.29 0.80 -0.15 -0.00 -0.00 0.00 10 1 0.33 0.41 0.36 0.25 0.28 0.28 -0.00 -0.00 -0.00 11 1 -0.02 -0.03 0.12 0.01 0.01 -0.04 -0.00 0.00 -0.00 12 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.00 0.01 13 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.98 0.06 -0.19 14 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 -0.00 0.00 -0.00 16 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 18 1 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 0.06 0.00 0.00 -0.02 0.00 -0.00 -0.00 22 1 0.02 -0.06 0.01 -0.01 0.03 -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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 661.247264 937.483486 1303.411016 X 0.999845 -0.017604 0.000490 Y 0.017583 0.999442 0.028405 Z -0.000990 -0.028392 0.999596 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13099 0.09239 0.06645 Rotational constants (GHZ): 2.72930 1.92509 1.38463 Zero-point vibrational energy 528790.2 (Joules/Mol) 126.38390 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.49 251.37 334.73 363.95 397.77 (Kelvin) 437.95 461.15 569.30 595.69 705.62 809.26 932.88 1084.86 1170.41 1211.19 1237.45 1292.59 1359.55 1398.38 1401.57 1445.05 1488.47 1550.69 1578.41 1585.48 1630.72 1674.43 1772.58 1783.78 1832.08 1851.44 1922.65 1940.92 1944.15 1973.53 1977.71 1991.26 2010.25 2029.72 2041.86 2119.16 2128.76 2133.62 2140.89 2148.54 2161.35 4286.48 4301.07 4309.49 4328.93 4336.11 4341.89 4344.97 4376.10 4381.32 4390.16 4402.62 4413.88 4428.24 5497.82 Zero-point correction= 0.201406 (Hartree/Particle) Thermal correction to Energy= 0.209756 Thermal correction to Enthalpy= 0.210700 Thermal correction to Gibbs Free Energy= 0.169348 Sum of electronic and zero-point Energies= -350.322674 Sum of electronic and thermal Energies= -350.314323 Sum of electronic and thermal Enthalpies= -350.313379 Sum of electronic and thermal Free Energies= -350.354731 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.624 33.062 87.033 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.182 Vibrational 129.847 27.101 18.740 Vibration 1 0.611 1.924 2.962 Vibration 2 0.627 1.874 2.384 Vibration 3 0.653 1.791 1.858 Vibration 4 0.664 1.758 1.710 Vibration 5 0.678 1.717 1.555 Vibration 6 0.695 1.665 1.393 Vibration 7 0.706 1.634 1.307 Vibration 8 0.762 1.479 0.979 Vibration 9 0.778 1.440 0.913 Vibration 10 0.846 1.271 0.682 Vibration 11 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.127423D-77 -77.894752 -179.359295 Total V=0 0.556282D+15 14.745295 33.952297 Vib (Bot) 0.826589D-91 -91.082710 -209.725691 Vib (Bot) 1 0.158177D+01 0.199142 0.458542 Vib (Bot) 2 0.115168D+01 0.061332 0.141223 Vib (Bot) 3 0.845615D+00 -0.072827 -0.167691 Vib (Bot) 4 0.770480D+00 -0.113239 -0.260741 Vib (Bot) 5 0.696723D+00 -0.156940 -0.361368 Vib (Bot) 6 0.623233D+00 -0.205350 -0.472836 Vib (Bot) 7 0.586321D+00 -0.231864 -0.533888 Vib (Bot) 8 0.451867D+00 -0.344990 -0.794368 Vib (Bot) 9 0.426034D+00 -0.370556 -0.853237 Vib (Bot) 10 0.337954D+00 -0.471142 -1.084845 Vib (Bot) 11 0.275661D+00 -0.559624 -1.288582 Vib (V=0) 0.360859D+02 1.557337 3.585901 Vib (V=0) 1 0.215891D+01 0.334235 0.769604 Vib (V=0) 2 0.175554D+01 0.244410 0.562774 Vib (V=0) 3 0.148238D+01 0.170959 0.393647 Vib (V=0) 4 0.141850D+01 0.151829 0.349599 Vib (V=0) 5 0.135757D+01 0.132761 0.305695 Vib (V=0) 6 0.129901D+01 0.113613 0.261603 Vib (V=0) 7 0.127057D+01 0.103997 0.239463 Vib (V=0) 8 0.117393D+01 0.069643 0.160358 Vib (V=0) 9 0.115689D+01 0.063292 0.145735 Vib (V=0) 10 0.110350D+01 0.042773 0.098488 Vib (V=0) 11 0.107095D+01 0.029771 0.068550 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479080D+08 7.680408 17.684793 Rotational 0.321773D+06 5.507550 12.681603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001422 0.000002896 0.000005732 2 6 -0.000000376 0.000001317 -0.000000318 3 6 0.000001420 0.000004831 -0.000001622 4 6 -0.000000951 -0.000001320 -0.000005859 5 6 0.000006851 -0.000000791 0.000008220 6 6 -0.000006169 -0.000004877 -0.000006059 7 6 0.000000241 0.000002194 0.000003420 8 1 -0.000003578 -0.000002502 -0.000000437 9 1 -0.000002743 -0.000002592 -0.000000393 10 1 -0.000000729 -0.000003650 -0.000001405 11 1 0.000005397 0.000000371 -0.000000835 12 8 -0.000002795 -0.000005707 -0.000003654 13 1 -0.000001586 -0.000005459 -0.000001728 14 1 -0.000000086 -0.000002620 -0.000001695 15 1 0.000004053 0.000003590 0.000000060 16 1 0.000003261 0.000000526 -0.000001299 17 1 -0.000001412 -0.000000845 0.000001150 18 1 0.000003185 0.000003472 -0.000000741 19 1 0.000002695 0.000003720 0.000001669 20 1 -0.000001960 0.000003650 0.000002613 21 1 -0.000001819 0.000000935 0.000001171 22 1 -0.000001477 0.000002860 0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008220 RMS 0.000003151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004270 RMS 0.000001134 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 --- 0.00224 0.00278 0.00415 0.00437 0.00576 Eigenvalues --- 0.01503 0.01664 0.03385 0.03631 0.03800 Eigenvalues --- 0.03824 0.03860 0.03962 0.04252 0.04462 Eigenvalues --- 0.04495 0.04614 0.04924 0.05139 0.05485 Eigenvalues --- 0.06048 0.06464 0.06988 0.07041 0.07265 Eigenvalues --- 0.07689 0.07932 0.09228 0.10124 0.11514 Eigenvalues --- 0.11878 0.13200 0.14457 0.15666 0.16002 Eigenvalues --- 0.18470 0.19882 0.21146 0.23602 0.23959 Eigenvalues --- 0.24413 0.26726 0.26815 0.27868 0.29021 Eigenvalues --- 0.30383 0.31899 0.31995 0.32169 0.32336 Eigenvalues --- 0.32495 0.32716 0.32861 0.32946 0.33124 Eigenvalues --- 0.33215 0.33483 0.33927 0.34390 0.52555 Angle between quadratic step and forces= 72.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89711 -0.00000 0.00000 -0.00001 -0.00001 2.89710 R2 2.90350 -0.00000 0.00000 -0.00001 -0.00001 2.90349 R3 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R4 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R5 2.89591 0.00000 0.00000 0.00001 0.00001 2.89592 R6 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 R7 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R8 2.89764 -0.00000 0.00000 -0.00001 -0.00001 2.89764 R9 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R10 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 R11 2.88626 -0.00000 0.00000 -0.00002 -0.00002 2.88624 R12 2.06986 0.00000 0.00000 0.00001 0.00001 2.06987 R13 2.06652 0.00000 0.00000 0.00001 0.00001 2.06653 R14 2.91262 0.00000 0.00000 0.00002 0.00002 2.91264 R15 2.72661 0.00000 0.00000 0.00001 0.00001 2.72662 R16 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07383 R17 2.89331 -0.00000 0.00000 -0.00001 -0.00001 2.89330 R18 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07503 R19 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R20 2.06475 0.00000 0.00000 0.00001 0.00001 2.06476 R21 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 R22 1.82170 0.00000 0.00000 0.00000 0.00000 1.82170 A1 1.95667 0.00000 0.00000 0.00001 0.00001 1.95668 A2 1.91096 0.00000 0.00000 0.00001 0.00001 1.91097 A3 1.92320 0.00000 0.00000 0.00000 0.00000 1.92320 A4 1.90346 -0.00000 0.00000 -0.00002 -0.00002 1.90344 A5 1.90712 0.00000 0.00000 -0.00000 -0.00000 1.90712 A6 1.85979 0.00000 0.00000 -0.00000 -0.00000 1.85979 A7 1.94407 -0.00000 0.00000 0.00001 0.00001 1.94408 A8 1.90572 0.00000 0.00000 0.00000 0.00000 1.90572 A9 1.92165 -0.00000 0.00000 -0.00000 -0.00000 1.92165 A10 1.90657 -0.00000 0.00000 -0.00001 -0.00001 1.90656 A11 1.92411 0.00000 0.00000 0.00001 0.00001 1.92412 A12 1.85965 -0.00000 0.00000 -0.00000 -0.00000 1.85965 A13 1.94184 0.00000 0.00000 0.00001 0.00001 1.94185 A14 1.90964 -0.00000 0.00000 -0.00001 -0.00001 1.90963 A15 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A16 1.91052 0.00000 0.00000 0.00001 0.00001 1.91053 A17 1.91324 -0.00000 0.00000 -0.00001 -0.00001 1.91323 A18 1.86128 0.00000 0.00000 -0.00000 -0.00000 1.86128 A19 1.96680 -0.00000 0.00000 -0.00001 -0.00001 1.96679 A20 1.91068 0.00000 0.00000 0.00001 0.00001 1.91069 A21 1.93372 0.00000 0.00000 0.00000 0.00000 1.93372 A22 1.88165 0.00000 0.00000 0.00001 0.00001 1.88166 A23 1.90277 0.00000 0.00000 0.00001 0.00001 1.90278 A24 1.86472 -0.00000 0.00000 -0.00003 -0.00003 1.86469 A25 1.94645 0.00000 0.00000 -0.00002 -0.00002 1.94643 A26 1.86806 0.00000 0.00000 0.00002 0.00002 1.86808 A27 1.90154 -0.00000 0.00000 0.00000 0.00000 1.90154 A28 1.96276 -0.00000 0.00000 -0.00001 -0.00001 1.96274 A29 1.89358 -0.00000 0.00000 -0.00001 -0.00001 1.89358 A30 1.88996 0.00000 0.00000 0.00002 0.00002 1.88997 A31 1.94325 -0.00000 0.00000 -0.00001 -0.00001 1.94324 A32 1.95599 -0.00000 0.00000 0.00002 0.00002 1.95600 A33 1.88072 0.00000 0.00000 0.00002 0.00002 1.88074 A34 1.96269 0.00000 0.00000 0.00001 0.00001 1.96270 A35 1.83751 -0.00000 0.00000 -0.00003 -0.00003 1.83747 A36 1.87652 -0.00000 0.00000 -0.00000 -0.00000 1.87652 A37 1.94960 0.00000 0.00000 0.00001 0.00001 1.94961 A38 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A39 1.94553 0.00000 0.00000 0.00000 0.00000 1.94553 A40 1.86708 -0.00000 0.00000 -0.00002 -0.00002 1.86706 A41 1.88673 -0.00000 0.00000 -0.00000 -0.00000 1.88672 A42 1.88013 0.00000 0.00000 0.00001 0.00001 1.88015 A43 1.89460 0.00000 0.00000 0.00001 0.00001 1.89461 D1 -0.95807 0.00000 0.00000 0.00005 0.00005 -0.95802 D2 1.14906 0.00000 0.00000 0.00004 0.00004 1.14910 D3 -3.09817 0.00000 0.00000 0.00003 0.00003 -3.09814 D4 1.15687 0.00000 0.00000 0.00004 0.00004 1.15691 D5 -3.01918 -0.00000 0.00000 0.00003 0.00003 -3.01916 D6 -0.98323 -0.00000 0.00000 0.00002 0.00002 -0.98321 D7 -3.08622 0.00000 0.00000 0.00004 0.00004 -3.08618 D8 -0.97909 0.00000 0.00000 0.00003 0.00003 -0.97905 D9 1.05687 -0.00000 0.00000 0.00003 0.00003 1.05689 D10 0.94519 -0.00000 0.00000 -0.00000 -0.00000 0.94519 D11 -3.12259 0.00000 0.00000 0.00002 0.00002 -3.12257 D12 -1.06151 0.00000 0.00000 0.00003 0.00003 -1.06148 D13 -1.17406 -0.00000 0.00000 -0.00001 -0.00001 -1.17407 D14 1.04134 0.00000 0.00000 0.00001 0.00001 1.04135 D15 3.10242 0.00000 0.00000 0.00003 0.00003 3.10245 D16 3.08250 -0.00000 0.00000 0.00000 0.00000 3.08250 D17 -0.98529 0.00000 0.00000 0.00003 0.00003 -0.98526 D18 1.07579 0.00000 0.00000 0.00004 0.00004 1.07583 D19 0.94632 0.00000 0.00000 -0.00004 -0.00004 0.94628 D20 -1.16693 -0.00000 0.00000 -0.00005 -0.00005 -1.16697 D21 3.07377 -0.00000 0.00000 -0.00004 -0.00004 3.07373 D22 -1.16032 0.00000 0.00000 -0.00003 -0.00003 -1.16035 D23 3.00962 -0.00000 0.00000 -0.00004 -0.00004 3.00958 D24 0.96713 -0.00000 0.00000 -0.00004 -0.00004 0.96709 D25 3.08501 0.00000 0.00000 -0.00003 -0.00003 3.08498 D26 0.97176 -0.00000 0.00000 -0.00004 -0.00004 0.97172 D27 -1.07073 -0.00000 0.00000 -0.00004 -0.00004 -1.07077 D28 -0.94568 -0.00000 0.00000 -0.00002 -0.00002 -0.94570 D29 1.14813 0.00000 0.00000 -0.00001 -0.00001 1.14812 D30 -3.08291 -0.00000 0.00000 -0.00003 -0.00003 -3.08294 D31 1.16705 -0.00000 0.00000 -0.00001 -0.00001 1.16704 D32 -3.02233 0.00000 0.00000 -0.00000 -0.00000 -3.02233 D33 -0.97018 -0.00000 0.00000 -0.00002 -0.00002 -0.97020 D34 -3.08025 -0.00000 0.00000 -0.00002 -0.00002 -3.08027 D35 -0.98645 -0.00000 0.00000 -0.00001 -0.00001 -0.98646 D36 1.06570 -0.00000 0.00000 -0.00003 -0.00003 1.06567 D37 0.93578 0.00000 0.00000 0.00005 0.00005 0.93584 D38 -1.21772 0.00000 0.00000 0.00007 0.00007 -1.21765 D39 3.02550 -0.00000 0.00000 0.00004 0.00004 3.02553 D40 -1.17469 -0.00000 0.00000 0.00004 0.00004 -1.17465 D41 2.95499 0.00000 0.00000 0.00006 0.00006 2.95505 D42 0.91502 -0.00000 0.00000 0.00003 0.00003 0.91505 D43 3.09031 0.00000 0.00000 0.00006 0.00006 3.09036 D44 0.93680 0.00000 0.00000 0.00007 0.00007 0.93687 D45 -1.10317 -0.00000 0.00000 0.00004 0.00004 -1.10313 D46 -0.92643 -0.00000 0.00000 -0.00005 -0.00005 -0.92647 D47 -3.13817 -0.00000 0.00000 -0.00007 -0.00007 -3.13824 D48 1.10686 -0.00000 0.00000 -0.00005 -0.00005 1.10681 D49 1.17226 0.00000 0.00000 -0.00004 -0.00004 1.17222 D50 -1.03947 -0.00000 0.00000 -0.00007 -0.00007 -1.03954 D51 -3.07763 0.00000 0.00000 -0.00005 -0.00005 -3.07768 D52 -3.02084 0.00000 0.00000 -0.00003 -0.00003 -3.02087 D53 1.05061 -0.00000 0.00000 -0.00006 -0.00006 1.05055 D54 -0.98754 0.00000 0.00000 -0.00004 -0.00004 -0.98758 D55 -3.03837 0.00000 0.00000 0.00001 0.00001 -3.03836 D56 1.10142 -0.00000 0.00000 0.00002 0.00002 1.10144 D57 -0.99077 0.00000 0.00000 0.00003 0.00003 -0.99074 D58 -1.02643 0.00000 0.00000 -0.00013 -0.00013 -1.02656 D59 1.05185 -0.00000 0.00000 -0.00015 -0.00015 1.05169 D60 -3.13928 0.00000 0.00000 -0.00014 -0.00014 -3.13942 D61 1.17846 0.00000 0.00000 -0.00012 -0.00012 1.17834 D62 -3.02645 -0.00000 0.00000 -0.00014 -0.00014 -3.02659 D63 -0.93439 0.00000 0.00000 -0.00012 -0.00012 -0.93451 D64 -3.09000 -0.00000 0.00000 -0.00016 -0.00016 -3.09016 D65 -1.01173 -0.00000 0.00000 -0.00018 -0.00018 -1.01191 D66 1.08033 -0.00000 0.00000 -0.00016 -0.00016 1.08017 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.022940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5365 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R6 R(2,19) 1.097 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5334 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5273 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0953 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0936 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5413 -DE/DX = 0.0 ! ! R15 R(5,12) 1.4429 -DE/DX = 0.0 ! ! R16 R(5,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5311 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0981 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0926 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0939 -DE/DX = 0.0 ! ! R22 R(12,13) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1092 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.4901 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.1912 -DE/DX = 0.0 ! ! A4 A(6,1,21) 109.0603 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2702 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.5581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.387 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.1898 -DE/DX = 0.0 ! ! A9 A(1,2,20) 110.1027 -DE/DX = 0.0 ! ! A10 A(3,2,19) 109.2384 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.2436 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.5501 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.259 -DE/DX = 0.0 ! ! A14 A(2,3,17) 109.4142 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.3252 -DE/DX = 0.0 ! ! A16 A(4,3,17) 109.4649 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.6207 -DE/DX = 0.0 ! ! A18 A(17,3,18) 106.6436 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.6893 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.4741 -DE/DX = 0.0 ! ! A21 A(3,4,16) 110.7939 -DE/DX = 0.0 ! ! A22 A(5,4,15) 107.8108 -DE/DX = 0.0 ! ! A23 A(5,4,16) 109.0207 -DE/DX = 0.0 ! ! A24 A(15,4,16) 106.8405 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5234 -DE/DX = 0.0 ! ! A26 A(4,5,12) 107.032 -DE/DX = 0.0 ! ! A27 A(4,5,14) 108.95 -DE/DX = 0.0 ! ! A28 A(6,5,12) 112.4577 -DE/DX = 0.0 ! ! A29 A(6,5,14) 108.4942 -DE/DX = 0.0 ! ! A30 A(12,5,14) 108.2865 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.3402 -DE/DX = 0.0 ! ! A32 A(1,6,7) 112.0699 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.7574 -DE/DX = 0.0 ! ! A34 A(5,6,7) 112.454 -DE/DX = 0.0 ! ! A35 A(5,6,11) 105.2814 -DE/DX = 0.0 ! ! A36 A(7,6,11) 107.5169 -DE/DX = 0.0 ! ! A37 A(6,7,8) 111.7037 -DE/DX = 0.0 ! ! A38 A(6,7,9) 110.6651 -DE/DX = 0.0 ! ! A39 A(6,7,10) 111.4707 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.9758 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.1016 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.7237 -DE/DX = 0.0 ! ! A43 A(5,12,13) 108.5526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8934 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 65.8364 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -177.5122 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) 66.2839 -DE/DX = 0.0 ! ! D5 D(21,1,2,19) -172.9863 -DE/DX = 0.0 ! ! D6 D(21,1,2,20) -56.335 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -176.8272 -DE/DX = 0.0 ! ! D8 D(22,1,2,19) -56.0974 -DE/DX = 0.0 ! ! D9 D(22,1,2,20) 60.5539 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.1556 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -178.9112 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -60.8201 -DE/DX = 0.0 ! ! D13 D(21,1,6,5) -67.2689 -DE/DX = 0.0 ! ! D14 D(21,1,6,7) 59.6643 -DE/DX = 0.0 ! ! D15 D(21,1,6,11) 177.7555 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 176.6141 -DE/DX = 0.0 ! ! D17 D(22,1,6,7) -56.4527 -DE/DX = 0.0 ! ! D18 D(22,1,6,11) 61.6384 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.22 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -66.86 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) 176.1139 -DE/DX = 0.0 ! ! D22 D(19,2,3,4) -66.4813 -DE/DX = 0.0 ! ! D23 D(19,2,3,17) 172.4387 -DE/DX = 0.0 ! ! D24 D(19,2,3,18) 55.4126 -DE/DX = 0.0 ! ! D25 D(20,2,3,4) 176.7578 -DE/DX = 0.0 ! ! D26 D(20,2,3,17) 55.6777 -DE/DX = 0.0 ! ! D27 D(20,2,3,18) -61.3483 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.1834 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 65.7829 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -176.6376 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 66.867 -DE/DX = 0.0 ! ! D32 D(17,3,4,15) -173.1667 -DE/DX = 0.0 ! ! D33 D(17,3,4,16) -55.5872 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) -176.4855 -DE/DX = 0.0 ! ! D35 D(18,3,4,15) -56.5192 -DE/DX = 0.0 ! ! D36 D(18,3,4,16) 61.0603 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 53.6165 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -69.7702 -DE/DX = 0.0 ! ! D39 D(3,4,5,14) 173.3481 -DE/DX = 0.0 ! ! D40 D(15,4,5,6) -67.3047 -DE/DX = 0.0 ! ! D41 D(15,4,5,12) 169.3087 -DE/DX = 0.0 ! ! D42 D(15,4,5,14) 52.427 -DE/DX = 0.0 ! ! D43 D(16,4,5,6) 177.0614 -DE/DX = 0.0 ! ! D44 D(16,4,5,12) 53.6748 -DE/DX = 0.0 ! ! D45 D(16,4,5,14) -63.2069 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -53.0805 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -179.8037 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 63.4187 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 67.1657 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -59.5575 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -176.3351 -DE/DX = 0.0 ! ! D52 D(14,5,6,1) -173.0811 -DE/DX = 0.0 ! ! D53 D(14,5,6,7) 60.1957 -DE/DX = 0.0 ! ! D54 D(14,5,6,11) -56.582 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) -174.0855 -DE/DX = 0.0 ! ! D56 D(6,5,12,13) 63.1066 -DE/DX = 0.0 ! ! D57 D(14,5,12,13) -56.767 -DE/DX = 0.0 ! ! D58 D(1,6,7,8) -58.8102 -DE/DX = 0.0 ! ! D59 D(1,6,7,9) 60.2664 -DE/DX = 0.0 ! ! D60 D(1,6,7,10) -179.8676 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 67.5209 -DE/DX = 0.0 ! ! D62 D(5,6,7,9) -173.4026 -DE/DX = 0.0 ! ! D63 D(5,6,7,10) -53.5366 -DE/DX = 0.0 ! ! D64 D(11,6,7,8) -177.0442 -DE/DX = 0.0 ! ! D65 D(11,6,7,9) -57.9676 -DE/DX = 0.0 ! ! D66 D(11,6,7,10) 61.8984 -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 0.834368D+00 0.212075D+01 0.707407D+01 x -0.428619D+00 -0.108944D+01 -0.363398D+01 y 0.601835D+00 0.152971D+01 0.510257D+01 z -0.387622D+00 -0.985236D+00 -0.328640D+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 0.113620D+03 0.168367D+02 0.187333D+02 aniso 0.104005D+02 0.154120D+01 0.171482D+01 xx 0.113068D+03 0.167549D+02 0.186423D+02 yx 0.169440D+01 0.251084D+00 0.279368D+00 yy 0.108645D+03 0.160995D+02 0.179131D+02 zx 0.100896D+01 0.149513D+00 0.166355D+00 zy -0.209082D+01 -0.309828D+00 -0.344730D+00 zz 0.119146D+03 0.176556D+02 0.196445D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01594182 0.00090336 0.02366974 6 -1.48858978 -2.08674308 -1.34244940 6 0.19449993 -3.51083786 -3.22007363 6 2.58011598 -4.52994396 -1.92910972 6 4.06002614 -2.47569992 -0.54331217 6 2.36929474 -1.01869759 1.32802803 6 3.81165029 1.05835600 2.73398685 1 4.38657939 2.58480951 1.46286153 1 2.62651088 1.90617934 4.19680732 1 5.50768123 0.31350063 3.65151695 1 1.77086111 -2.42392993 2.73265634 8 5.14680918 -0.85298668 -2.44597534 1 6.23491617 0.35528621 -1.62458987 1 5.60653609 -3.35986833 0.51845748 1 2.05157652 -5.97364570 -0.54322070 1 3.82345576 -5.44533903 -3.30267195 1 0.73367040 -2.24052667 -4.76051827 1 -0.85098261 -5.07333657 -4.07958878 1 -2.23325256 -3.42276500 0.05687582 1 -3.12470330 -1.28128728 -2.31659660 1 0.52988050 1.46416608 -1.33578431 1 -1.22159793 0.92235263 1.42920316 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.834368D+00 0.212075D+01 0.707407D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.834368D+00 0.212075D+01 0.707407D+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 0.113620D+03 0.168367D+02 0.187333D+02 aniso 0.104005D+02 0.154120D+01 0.171482D+01 xx 0.114785D+03 0.170094D+02 0.189255D+02 yx 0.119322D+01 0.176817D+00 0.196736D+00 yy 0.113368D+03 0.167994D+02 0.186919D+02 zx 0.232781D+01 0.344945D+00 0.383803D+00 zy 0.529964D+01 0.785325D+00 0.873792D+00 zz 0.112706D+03 0.167013D+02 0.185827D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\29-Ja n-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H14O cis (1R,2S)-methylcyclohexanol isomer 2\\0,1\C,- 0.0134713494,0.0065921613,-0.0018301334\C,-0.0014805717,0.000265989,1. 5311940364\C,1.4297668718,-0.0051991305,2.0788314866\C,2.2502175464,1. 1546607071,1.5019455055\C,2.2404999258,1.1808669281,-0.0251409011\C,0. 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A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 2 hours 17 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 11 minutes 30.3 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 11:35:41 2021.