Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242813/Gau-24006.inp" -scrdir="/scratch/8242813/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p16.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.75668 -0.63293 -1.80746 6 1.72492 -1.12153 -0.82989 1 1.22707 -2.08826 -0.94175 1 2.751 -1.28906 -0.48538 6 0.96938 -0.27062 0.18615 6 -0.42773 0.16365 -0.34762 1 -0.22337 0.80654 -1.21451 6 -1.31468 0.91676 0.64711 1 -0.7039 1.69219 1.1256 1 -1.63397 0.2312 1.43967 6 -2.53755 1.56123 -0.01716 1 -3.16817 0.81378 -0.5117 1 -2.23703 2.29516 -0.77522 1 -3.15265 2.08156 0.7258 6 0.98487 -0.88583 1.58267 1 0.41768 -1.81972 1.58127 1 0.54523 -0.21343 2.325 1 2.01644 -1.09923 1.88245 8 1.73485 1.00779 0.39643 8 1.92661 1.70251 -0.71013 8 -1.10552 -0.91779 -0.99878 8 -1.49944 -1.91183 0.00587 1 -2.4423 -2.00512 -0.21845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(2,3) 1.0931 estimate D2E/DX2 ! ! R3 R(2,4) 1.0953 estimate D2E/DX2 ! ! R4 R(2,5) 1.5255 estimate D2E/DX2 ! ! R5 R(5,6) 1.5574 estimate D2E/DX2 ! ! R6 R(5,15) 1.5261 estimate D2E/DX2 ! ! R7 R(5,19) 1.5048 estimate D2E/DX2 ! ! R8 R(6,7) 1.0984 estimate D2E/DX2 ! ! R9 R(6,8) 1.5308 estimate D2E/DX2 ! ! R10 R(6,21) 1.4328 estimate D2E/DX2 ! ! R11 R(8,9) 1.0969 estimate D2E/DX2 ! ! R12 R(8,10) 1.0955 estimate D2E/DX2 ! ! R13 R(8,11) 1.5336 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.0971 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.0926 estimate D2E/DX2 ! ! R18 R(15,17) 1.0938 estimate D2E/DX2 ! ! R19 R(15,18) 1.0952 estimate D2E/DX2 ! ! R20 R(19,20) 1.3206 estimate D2E/DX2 ! ! R21 R(21,22) 1.4672 estimate D2E/DX2 ! ! R22 R(22,23) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4786 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8071 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.1383 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8802 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.6262 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.8647 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.8122 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.308 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.3609 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.7945 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.5055 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.0897 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.4729 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.7379 estimate D2E/DX2 ! ! A15 A(5,6,21) 111.6947 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4325 estimate D2E/DX2 ! ! A17 A(7,6,21) 99.8512 estimate D2E/DX2 ! ! A18 A(8,6,21) 113.114 estimate D2E/DX2 ! ! A19 A(6,8,9) 107.9751 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.3366 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.7854 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8028 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.6249 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.1176 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.5737 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2225 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.6961 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5833 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8652 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7307 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7626 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.6621 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7901 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5199 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.8289 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.215 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.8098 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.098 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.6221 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 51.5054 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.3639 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.3578 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.4053 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.7255 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.7315 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.9828 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -55.8865 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.1196 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -64.1275 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 174.7631 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 43.4013 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 165.5169 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 44.4075 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -86.9543 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.4624 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -67.647 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 160.9912 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.3799 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.2315 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.2074 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 63.7382 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -56.6504 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -176.6745 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 177.7655 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.3769 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.6473 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 57.7194 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.1722 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 176.4118 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 46.858 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -68.9866 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 168.141 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -72.0975 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 172.0579 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 49.1855 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 177.5472 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 61.7026 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -61.1697 estimate D2E/DX2 ! ! D40 D(5,6,21,22) 69.764 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -179.105 estimate D2E/DX2 ! ! D42 D(8,6,21,22) -62.9204 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.2961 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -60.8381 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.43 estimate D2E/DX2 ! ! D46 D(9,8,11,12) 179.6374 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.5033 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -60.2287 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -63.1393 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.7266 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 56.9946 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 128.5343 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.756677 -0.632934 -1.807456 2 6 0 1.724921 -1.121534 -0.829889 3 1 0 1.227072 -2.088264 -0.941748 4 1 0 2.750999 -1.289055 -0.485380 5 6 0 0.969384 -0.270616 0.186151 6 6 0 -0.427734 0.163654 -0.347615 7 1 0 -0.223369 0.806536 -1.214507 8 6 0 -1.314684 0.916761 0.647109 9 1 0 -0.703900 1.692186 1.125597 10 1 0 -1.633970 0.231201 1.439672 11 6 0 -2.537547 1.561226 -0.017163 12 1 0 -3.168172 0.813777 -0.511702 13 1 0 -2.237030 2.295156 -0.775223 14 1 0 -3.152654 2.081561 0.725798 15 6 0 0.984871 -0.885832 1.582667 16 1 0 0.417684 -1.819716 1.581273 17 1 0 0.545225 -0.213425 2.324998 18 1 0 2.016436 -1.099227 1.882446 19 8 0 1.734849 1.007789 0.396428 20 8 0 1.926609 1.702509 -0.710131 21 8 0 -1.105516 -0.917794 -0.998779 22 8 0 -1.499436 -1.911834 0.005870 23 1 0 -2.442296 -2.005118 -0.218450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093332 0.000000 3 H 1.774237 1.093130 0.000000 4 H 1.779622 1.095256 1.780270 0.000000 5 C 2.173838 1.525528 2.154624 2.159242 0.000000 6 C 2.745422 2.553080 2.857011 3.497669 1.557381 7 H 2.518778 2.767891 3.249314 3.710794 2.131844 8 C 4.226074 3.946564 4.244428 4.762135 2.615208 9 H 4.479221 4.200014 4.721691 4.839357 2.745001 10 H 4.773579 4.273517 4.385959 5.024436 2.932676 11 C 5.143914 5.101603 5.324095 6.025948 3.961761 12 H 5.293967 5.271530 5.284406 6.281654 4.333852 13 H 5.058548 5.231999 5.589464 6.149066 4.217643 14 H 6.155273 6.039099 6.272970 6.905152 4.776521 15 C 3.486054 2.534493 2.806631 2.749294 1.526102 16 H 3.832080 2.830199 2.663243 3.161806 2.156490 17 H 4.326752 3.488503 3.827736 3.731038 2.181249 18 H 3.728308 2.728047 3.094731 2.486407 2.158780 19 O 2.747645 2.457228 3.410879 2.661886 1.504816 20 O 2.585980 2.833768 3.861730 3.111203 2.369140 21 O 2.987851 2.842782 2.610406 3.908212 2.475502 22 O 3.940306 3.423382 2.891877 4.323815 2.970045 23 H 4.694593 4.303519 3.740900 5.249220 3.848605 6 7 8 9 10 6 C 0.000000 7 H 1.098437 0.000000 8 C 1.530793 2.160725 0.000000 9 H 2.140802 2.547817 1.096947 0.000000 10 H 2.157304 3.060306 1.095487 1.760156 0.000000 11 C 2.552198 2.712676 1.533619 2.164558 2.169743 12 H 2.821274 3.027516 2.188348 3.086258 2.549712 13 H 2.828374 2.542399 2.184885 2.515388 3.086965 14 H 3.500824 3.737805 2.177403 2.511543 2.497969 15 C 2.612061 3.485418 3.067990 3.115612 2.850708 16 H 2.892939 3.889027 3.370767 3.714707 2.904410 17 H 2.869094 3.762865 2.748071 2.574923 2.393822 18 H 3.541470 4.270805 4.084927 3.970521 3.910441 19 O 2.437812 2.543665 3.061173 2.635827 3.611148 20 O 2.835917 2.383184 3.600761 3.207738 4.411816 21 O 1.432806 1.948855 2.473518 3.389139 2.746907 22 O 2.362445 3.241482 2.906247 3.856893 2.581954 23 H 2.962890 3.717683 3.249320 4.300993 2.898945 11 12 13 14 15 11 C 0.000000 12 H 1.095873 0.000000 13 H 1.097096 1.769450 0.000000 14 H 1.095945 1.771701 1.771173 0.000000 15 C 4.577661 4.952052 5.104799 5.163212 0.000000 16 H 4.766462 4.916726 5.434404 5.357155 1.092631 17 H 4.258942 4.784488 4.862642 4.636670 1.093835 18 H 5.605826 6.022598 6.056155 6.178571 1.095231 19 O 4.327900 4.990186 4.336577 5.014893 2.356996 20 O 4.519829 5.175520 4.206110 5.291926 3.583755 21 O 3.026520 2.736811 3.413700 4.020083 3.321837 22 O 3.624962 3.237517 4.341994 4.381624 3.116208 23 H 3.573290 2.925587 4.341024 4.254075 4.030173 16 17 18 19 20 16 H 0.000000 17 H 1.774701 0.000000 18 H 1.779274 1.773403 0.000000 19 O 3.336700 2.574092 2.593657 0.000000 20 O 4.464690 3.845911 3.818278 1.320561 0.000000 21 O 3.128941 3.777377 4.252171 3.704341 4.017846 22 O 2.483089 3.527547 4.067336 4.374624 5.031294 23 H 3.384208 4.313302 5.011456 5.186928 5.751137 21 22 23 21 O 0.000000 22 O 1.467177 0.000000 23 H 1.891605 0.973656 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.756677 -0.632934 -1.807456 2 6 0 1.724921 -1.121534 -0.829889 3 1 0 1.227072 -2.088264 -0.941748 4 1 0 2.750999 -1.289055 -0.485380 5 6 0 0.969384 -0.270616 0.186151 6 6 0 -0.427734 0.163654 -0.347615 7 1 0 -0.223369 0.806536 -1.214507 8 6 0 -1.314684 0.916761 0.647109 9 1 0 -0.703900 1.692186 1.125597 10 1 0 -1.633970 0.231201 1.439672 11 6 0 -2.537547 1.561226 -0.017163 12 1 0 -3.168172 0.813777 -0.511702 13 1 0 -2.237030 2.295156 -0.775223 14 1 0 -3.152654 2.081561 0.725798 15 6 0 0.984871 -0.885832 1.582667 16 1 0 0.417684 -1.819716 1.581273 17 1 0 0.545225 -0.213425 2.324998 18 1 0 2.016436 -1.099227 1.882446 19 8 0 1.734849 1.007789 0.396428 20 8 0 1.926609 1.702509 -0.710131 21 8 0 -1.105516 -0.917794 -0.998779 22 8 0 -1.499436 -1.911834 0.005870 23 1 0 -2.442296 -2.005118 -0.218450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5815704 1.0753999 0.8400581 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 611.6666504512 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 611.6504143135 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. SCF Done: E(UwB97XD) = -537.180223686 A.U. after 20 cycles NFock= 20 Conv=0.32D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.36860 -19.32605 -19.32324 -19.32166 -10.36887 Alpha occ. eigenvalues -- -10.35586 -10.29407 -10.28757 -10.28349 -10.28313 Alpha occ. eigenvalues -- -1.28918 -1.22855 -1.03570 -0.98703 -0.88720 Alpha occ. eigenvalues -- -0.86707 -0.80077 -0.78429 -0.70795 -0.67017 Alpha occ. eigenvalues -- -0.63523 -0.60476 -0.58485 -0.57982 -0.56220 Alpha occ. eigenvalues -- -0.55929 -0.54097 -0.51044 -0.50062 -0.49118 Alpha occ. eigenvalues -- -0.48182 -0.47584 -0.46389 -0.45031 -0.44625 Alpha occ. eigenvalues -- -0.43373 -0.42262 -0.41097 -0.37296 -0.36596 Alpha occ. eigenvalues -- -0.35136 Alpha virt. eigenvalues -- 0.02530 0.03512 0.03736 0.03984 0.05207 Alpha virt. eigenvalues -- 0.05368 0.05680 0.05920 0.06253 0.07436 Alpha virt. eigenvalues -- 0.07871 0.07924 0.08175 0.09266 0.10312 Alpha virt. eigenvalues -- 0.10773 0.10994 0.11283 0.11782 0.12416 Alpha virt. eigenvalues -- 0.12534 0.12992 0.13458 0.13678 0.14125 Alpha virt. eigenvalues -- 0.14364 0.14921 0.15116 0.15542 0.16102 Alpha virt. eigenvalues -- 0.16853 0.17353 0.17845 0.18027 0.18314 Alpha virt. eigenvalues -- 0.18541 0.19291 0.19901 0.20309 0.20516 Alpha virt. eigenvalues -- 0.21324 0.21801 0.21950 0.22841 0.23098 Alpha virt. eigenvalues -- 0.23604 0.24088 0.24533 0.25155 0.25283 Alpha virt. eigenvalues -- 0.25927 0.26542 0.26741 0.27035 0.27371 Alpha virt. eigenvalues -- 0.28046 0.28570 0.28779 0.29043 0.30033 Alpha virt. eigenvalues -- 0.30348 0.30478 0.30885 0.31366 0.32437 Alpha virt. eigenvalues -- 0.32999 0.33264 0.33717 0.33860 0.34636 Alpha virt. eigenvalues -- 0.35011 0.35303 0.35940 0.36467 0.36970 Alpha virt. eigenvalues -- 0.37155 0.37583 0.37866 0.38303 0.38548 Alpha virt. eigenvalues -- 0.38861 0.39201 0.39772 0.40136 0.40764 Alpha virt. eigenvalues -- 0.40900 0.41572 0.41903 0.42340 0.42590 Alpha virt. eigenvalues -- 0.42905 0.43348 0.43830 0.44339 0.44851 Alpha virt. eigenvalues -- 0.45199 0.45362 0.46372 0.46575 0.46854 Alpha virt. eigenvalues -- 0.47319 0.47400 0.48308 0.48938 0.49060 Alpha virt. eigenvalues -- 0.49828 0.49984 0.50827 0.51032 0.51425 Alpha virt. eigenvalues -- 0.52328 0.52747 0.53325 0.53572 0.54019 Alpha virt. eigenvalues -- 0.54775 0.55204 0.55684 0.56455 0.56585 Alpha virt. eigenvalues -- 0.57435 0.57558 0.57718 0.57886 0.58162 Alpha virt. eigenvalues -- 0.59278 0.59945 0.60332 0.61513 0.61815 Alpha virt. eigenvalues -- 0.62181 0.62531 0.63531 0.63774 0.64249 Alpha virt. eigenvalues -- 0.65605 0.66431 0.67102 0.67998 0.68616 Alpha virt. eigenvalues -- 0.68890 0.69296 0.70287 0.70512 0.71027 Alpha virt. eigenvalues -- 0.72554 0.72856 0.73796 0.74176 0.74432 Alpha virt. eigenvalues -- 0.75010 0.75587 0.76712 0.76979 0.77504 Alpha virt. eigenvalues -- 0.78212 0.78650 0.79538 0.79900 0.80169 Alpha virt. eigenvalues -- 0.80844 0.81386 0.82210 0.82354 0.82604 Alpha virt. eigenvalues -- 0.83586 0.83901 0.84026 0.84831 0.85579 Alpha virt. eigenvalues -- 0.85824 0.86675 0.87533 0.88032 0.88452 Alpha virt. eigenvalues -- 0.88821 0.89429 0.90510 0.90970 0.91594 Alpha virt. eigenvalues -- 0.91926 0.92309 0.93083 0.93733 0.94088 Alpha virt. eigenvalues -- 0.94323 0.94932 0.95288 0.95872 0.96920 Alpha virt. eigenvalues -- 0.97069 0.97459 0.98029 0.98559 0.99119 Alpha virt. eigenvalues -- 0.99546 1.00409 1.01158 1.01867 1.02450 Alpha virt. eigenvalues -- 1.02900 1.03358 1.04254 1.04528 1.05118 Alpha virt. eigenvalues -- 1.05565 1.06674 1.07353 1.07729 1.08713 Alpha virt. eigenvalues -- 1.09144 1.10201 1.10478 1.10849 1.11258 Alpha virt. eigenvalues -- 1.12229 1.12593 1.12975 1.13744 1.14007 Alpha virt. eigenvalues -- 1.14838 1.15908 1.16529 1.16860 1.17023 Alpha virt. eigenvalues -- 1.17898 1.18913 1.19740 1.20088 1.20705 Alpha virt. eigenvalues -- 1.21051 1.22198 1.23233 1.23806 1.24336 Alpha virt. eigenvalues -- 1.24497 1.25892 1.26342 1.27926 1.28428 Alpha virt. eigenvalues -- 1.28668 1.29493 1.30184 1.30933 1.31762 Alpha virt. eigenvalues -- 1.32242 1.32883 1.33760 1.34105 1.34505 Alpha virt. eigenvalues -- 1.35689 1.36115 1.37406 1.38339 1.38688 Alpha virt. eigenvalues -- 1.39346 1.40292 1.40960 1.41894 1.42006 Alpha virt. eigenvalues -- 1.42846 1.43635 1.44085 1.44663 1.45488 Alpha virt. eigenvalues -- 1.46268 1.46862 1.47362 1.48594 1.49069 Alpha virt. eigenvalues -- 1.49200 1.49913 1.50431 1.51396 1.52837 Alpha virt. eigenvalues -- 1.53243 1.53808 1.54306 1.55201 1.55860 Alpha virt. eigenvalues -- 1.56317 1.56851 1.57316 1.58086 1.58640 Alpha virt. eigenvalues -- 1.58909 1.60432 1.61192 1.61449 1.61718 Alpha virt. eigenvalues -- 1.62541 1.63244 1.64197 1.64277 1.65067 Alpha virt. eigenvalues -- 1.66320 1.66945 1.67341 1.67958 1.68620 Alpha virt. eigenvalues -- 1.69384 1.69851 1.70237 1.70869 1.72019 Alpha virt. eigenvalues -- 1.72775 1.73290 1.73602 1.74403 1.74969 Alpha virt. eigenvalues -- 1.75843 1.76541 1.76690 1.77737 1.79262 Alpha virt. eigenvalues -- 1.79612 1.79784 1.80905 1.81357 1.82069 Alpha virt. eigenvalues -- 1.83811 1.84392 1.84546 1.85146 1.85853 Alpha virt. eigenvalues -- 1.87582 1.88130 1.88969 1.89579 1.90354 Alpha virt. eigenvalues -- 1.91512 1.92204 1.92443 1.93392 1.93832 Alpha virt. eigenvalues -- 1.95051 1.96206 1.96837 1.97119 1.97943 Alpha virt. eigenvalues -- 1.98678 2.00028 2.00492 2.01510 2.02426 Alpha virt. eigenvalues -- 2.03330 2.04595 2.05397 2.06306 2.07589 Alpha virt. eigenvalues -- 2.08345 2.08643 2.10275 2.10730 2.11927 Alpha virt. eigenvalues -- 2.12158 2.13101 2.14116 2.14602 2.15535 Alpha virt. eigenvalues -- 2.16477 2.18205 2.18439 2.19244 2.19578 Alpha virt. eigenvalues -- 2.20063 2.22101 2.22593 2.23462 2.23698 Alpha virt. eigenvalues -- 2.25497 2.26325 2.27857 2.28548 2.28865 Alpha virt. eigenvalues -- 2.30055 2.30419 2.31807 2.32703 2.33561 Alpha virt. eigenvalues -- 2.34894 2.35998 2.36445 2.37386 2.38489 Alpha virt. eigenvalues -- 2.39056 2.39780 2.40923 2.42379 2.43855 Alpha virt. eigenvalues -- 2.44367 2.45946 2.47040 2.48505 2.50013 Alpha virt. eigenvalues -- 2.51298 2.51849 2.53225 2.54796 2.57231 Alpha virt. eigenvalues -- 2.58386 2.60529 2.60986 2.62415 2.62952 Alpha virt. eigenvalues -- 2.64113 2.66509 2.67895 2.68642 2.70221 Alpha virt. eigenvalues -- 2.73288 2.74590 2.77912 2.78219 2.80760 Alpha virt. eigenvalues -- 2.81214 2.83484 2.83913 2.85181 2.86664 Alpha virt. eigenvalues -- 2.90287 2.92357 2.92658 2.95490 2.96881 Alpha virt. eigenvalues -- 2.99409 2.99904 3.01864 3.05016 3.06618 Alpha virt. eigenvalues -- 3.08284 3.09371 3.11190 3.11926 3.18438 Alpha virt. eigenvalues -- 3.18781 3.19731 3.22840 3.24499 3.25017 Alpha virt. eigenvalues -- 3.27012 3.27803 3.28606 3.29562 3.32309 Alpha virt. eigenvalues -- 3.32854 3.34491 3.35599 3.36824 3.38277 Alpha virt. eigenvalues -- 3.39560 3.40104 3.41231 3.42745 3.44287 Alpha virt. eigenvalues -- 3.45838 3.45960 3.47198 3.48485 3.50128 Alpha virt. eigenvalues -- 3.50928 3.51718 3.53502 3.53727 3.55078 Alpha virt. eigenvalues -- 3.56261 3.57188 3.57969 3.58854 3.60096 Alpha virt. eigenvalues -- 3.60995 3.62999 3.63699 3.64105 3.64290 Alpha virt. eigenvalues -- 3.65312 3.66462 3.68432 3.69373 3.69723 Alpha virt. eigenvalues -- 3.71769 3.71816 3.72856 3.73923 3.75752 Alpha virt. eigenvalues -- 3.77117 3.77809 3.78624 3.79491 3.80510 Alpha virt. eigenvalues -- 3.81293 3.82080 3.82569 3.83906 3.85290 Alpha virt. eigenvalues -- 3.86175 3.87011 3.87944 3.88952 3.90585 Alpha virt. eigenvalues -- 3.92002 3.92407 3.93391 3.95224 3.96876 Alpha virt. eigenvalues -- 3.98269 3.99088 3.99988 4.00975 4.01854 Alpha virt. eigenvalues -- 4.04360 4.04723 4.04899 4.06026 4.07034 Alpha virt. eigenvalues -- 4.08434 4.08674 4.10644 4.10974 4.12507 Alpha virt. eigenvalues -- 4.13464 4.15185 4.16418 4.17258 4.17470 Alpha virt. eigenvalues -- 4.19472 4.20466 4.22146 4.23786 4.25096 Alpha virt. eigenvalues -- 4.26554 4.27558 4.29127 4.29645 4.31664 Alpha virt. eigenvalues -- 4.32429 4.34140 4.35641 4.37374 4.38997 Alpha virt. eigenvalues -- 4.39597 4.42074 4.42763 4.43055 4.44543 Alpha virt. eigenvalues -- 4.44790 4.48188 4.49018 4.50200 4.51432 Alpha virt. eigenvalues -- 4.52319 4.53692 4.54961 4.56731 4.57591 Alpha virt. eigenvalues -- 4.58366 4.59132 4.62129 4.62590 4.63816 Alpha virt. eigenvalues -- 4.64599 4.65616 4.66200 4.67286 4.67432 Alpha virt. eigenvalues -- 4.68916 4.70711 4.73976 4.74743 4.76028 Alpha virt. eigenvalues -- 4.76640 4.79109 4.81777 4.82214 4.83322 Alpha virt. eigenvalues -- 4.85664 4.87106 4.87387 4.87732 4.89971 Alpha virt. eigenvalues -- 4.92120 4.92744 4.93410 4.95099 4.97919 Alpha virt. eigenvalues -- 4.99513 5.00751 5.01316 5.03072 5.04788 Alpha virt. eigenvalues -- 5.05605 5.06551 5.08860 5.09856 5.10245 Alpha virt. eigenvalues -- 5.12196 5.13745 5.15711 5.17076 5.18010 Alpha virt. eigenvalues -- 5.18092 5.19653 5.22277 5.24011 5.24170 Alpha virt. eigenvalues -- 5.25534 5.25900 5.28252 5.28568 5.29143 Alpha virt. eigenvalues -- 5.33551 5.35186 5.36359 5.37469 5.38519 Alpha virt. eigenvalues -- 5.42516 5.43594 5.43713 5.46749 5.47872 Alpha virt. eigenvalues -- 5.50258 5.51556 5.53944 5.55300 5.56980 Alpha virt. eigenvalues -- 5.58365 5.58944 5.60868 5.63477 5.66990 Alpha virt. eigenvalues -- 5.70435 5.73134 5.77237 5.78771 5.80246 Alpha virt. eigenvalues -- 5.84062 5.87350 5.87812 5.90065 5.90983 Alpha virt. eigenvalues -- 5.93628 5.95219 5.98489 5.99694 6.01988 Alpha virt. eigenvalues -- 6.03797 6.04876 6.06344 6.07695 6.09247 Alpha virt. eigenvalues -- 6.13771 6.22988 6.25805 6.27300 6.30398 Alpha virt. eigenvalues -- 6.32633 6.35342 6.39763 6.41026 6.48008 Alpha virt. eigenvalues -- 6.49246 6.51728 6.52711 6.55248 6.57275 Alpha virt. eigenvalues -- 6.57930 6.60646 6.62242 6.64974 6.67341 Alpha virt. eigenvalues -- 6.67760 6.70372 6.72734 6.73668 6.74949 Alpha virt. eigenvalues -- 6.77005 6.79909 6.82550 6.84868 6.85185 Alpha virt. eigenvalues -- 6.86121 6.90819 6.91315 6.96109 6.97979 Alpha virt. eigenvalues -- 7.00612 7.02888 7.07133 7.09353 7.11435 Alpha virt. eigenvalues -- 7.14557 7.17795 7.18452 7.23117 7.25314 Alpha virt. eigenvalues -- 7.32209 7.34500 7.42025 7.47935 7.54059 Alpha virt. eigenvalues -- 7.58802 7.71502 7.83634 7.92310 7.97872 Alpha virt. eigenvalues -- 8.13573 8.34578 8.40184 13.58865 15.20098 Alpha virt. eigenvalues -- 15.60429 15.87838 17.29033 17.61793 17.87139 Alpha virt. eigenvalues -- 18.03219 18.60749 19.62449 Beta occ. eigenvalues -- -19.35973 -19.32604 -19.32165 -19.30636 -10.36921 Beta occ. eigenvalues -- -10.35565 -10.29407 -10.28758 -10.28333 -10.28313 Beta occ. eigenvalues -- -1.26030 -1.22841 -1.03496 -0.96263 -0.88269 Beta occ. eigenvalues -- -0.85284 -0.79991 -0.78339 -0.70668 -0.66514 Beta occ. eigenvalues -- -0.62887 -0.59184 -0.58040 -0.56357 -0.55876 Beta occ. eigenvalues -- -0.55402 -0.50968 -0.50324 -0.49542 -0.48849 Beta occ. eigenvalues -- -0.47929 -0.46339 -0.46261 -0.44911 -0.44568 Beta occ. eigenvalues -- -0.43170 -0.41922 -0.40427 -0.36034 -0.34503 Beta virt. eigenvalues -- -0.03421 0.02538 0.03512 0.03746 0.04012 Beta virt. eigenvalues -- 0.05227 0.05384 0.05694 0.05922 0.06274 Beta virt. eigenvalues -- 0.07442 0.07887 0.07953 0.08208 0.09278 Beta virt. eigenvalues -- 0.10323 0.10792 0.11090 0.11318 0.11815 Beta virt. eigenvalues -- 0.12487 0.12582 0.13160 0.13499 0.13698 Beta virt. eigenvalues -- 0.14190 0.14377 0.14959 0.15172 0.15601 Beta virt. eigenvalues -- 0.16109 0.16937 0.17373 0.17920 0.18072 Beta virt. eigenvalues -- 0.18335 0.18600 0.19326 0.19963 0.20446 Beta virt. eigenvalues -- 0.21028 0.21445 0.21865 0.22327 0.22859 Beta virt. eigenvalues -- 0.23165 0.23654 0.24187 0.24580 0.25187 Beta virt. eigenvalues -- 0.25406 0.25963 0.26541 0.26756 0.27060 Beta virt. eigenvalues -- 0.27667 0.28095 0.28766 0.28923 0.29176 Beta virt. eigenvalues -- 0.30073 0.30551 0.30563 0.30929 0.31448 Beta virt. eigenvalues -- 0.32484 0.33106 0.33277 0.33748 0.33901 Beta virt. eigenvalues -- 0.34684 0.35009 0.35313 0.35966 0.36455 Beta virt. eigenvalues -- 0.36989 0.37160 0.37601 0.37904 0.38320 Beta virt. eigenvalues -- 0.38562 0.38873 0.39230 0.39820 0.40158 Beta virt. eigenvalues -- 0.40774 0.40930 0.41595 0.41928 0.42393 Beta virt. eigenvalues -- 0.42617 0.42929 0.43361 0.43858 0.44342 Beta virt. eigenvalues -- 0.44868 0.45247 0.45395 0.46407 0.46599 Beta virt. eigenvalues -- 0.46880 0.47319 0.47422 0.48321 0.48980 Beta virt. eigenvalues -- 0.49089 0.49842 0.49993 0.50858 0.51041 Beta virt. eigenvalues -- 0.51447 0.52342 0.52756 0.53378 0.53601 Beta virt. eigenvalues -- 0.54035 0.54795 0.55209 0.55716 0.56490 Beta virt. eigenvalues -- 0.56627 0.57465 0.57574 0.57746 0.57916 Beta virt. eigenvalues -- 0.58248 0.59293 0.59955 0.60342 0.61545 Beta virt. eigenvalues -- 0.61836 0.62251 0.62540 0.63534 0.63860 Beta virt. eigenvalues -- 0.64260 0.65668 0.66471 0.67188 0.68013 Beta virt. eigenvalues -- 0.68668 0.68900 0.69335 0.70311 0.70613 Beta virt. eigenvalues -- 0.71080 0.72646 0.72949 0.73909 0.74202 Beta virt. eigenvalues -- 0.74505 0.75074 0.75677 0.76802 0.76983 Beta virt. eigenvalues -- 0.77655 0.78246 0.78778 0.79577 0.79947 Beta virt. eigenvalues -- 0.80267 0.80913 0.81405 0.82231 0.82385 Beta virt. eigenvalues -- 0.82920 0.83647 0.83969 0.84097 0.84867 Beta virt. eigenvalues -- 0.85609 0.85906 0.86800 0.87540 0.88062 Beta virt. eigenvalues -- 0.88585 0.88934 0.89558 0.90541 0.91026 Beta virt. eigenvalues -- 0.91641 0.91958 0.92374 0.93159 0.93876 Beta virt. eigenvalues -- 0.94149 0.94377 0.94973 0.95323 0.95944 Beta virt. eigenvalues -- 0.96941 0.97224 0.97498 0.98151 0.98661 Beta virt. eigenvalues -- 0.99198 0.99586 1.00480 1.01245 1.01911 Beta virt. eigenvalues -- 1.02510 1.02950 1.03414 1.04343 1.04550 Beta virt. eigenvalues -- 1.05263 1.05620 1.06721 1.07429 1.07744 Beta virt. eigenvalues -- 1.08770 1.09282 1.10226 1.10554 1.10889 Beta virt. eigenvalues -- 1.11309 1.12267 1.12641 1.13036 1.13767 Beta virt. eigenvalues -- 1.14020 1.14930 1.15971 1.16578 1.16881 Beta virt. eigenvalues -- 1.17042 1.17947 1.18940 1.19790 1.20097 Beta virt. eigenvalues -- 1.20878 1.21090 1.22217 1.23239 1.23817 Beta virt. eigenvalues -- 1.24386 1.24531 1.25911 1.26370 1.27956 Beta virt. eigenvalues -- 1.28491 1.28703 1.29617 1.30205 1.31051 Beta virt. eigenvalues -- 1.31847 1.32265 1.32907 1.33808 1.34132 Beta virt. eigenvalues -- 1.34607 1.35731 1.36147 1.37466 1.38405 Beta virt. eigenvalues -- 1.38739 1.39365 1.40395 1.40981 1.41925 Beta virt. eigenvalues -- 1.42055 1.42892 1.43684 1.44131 1.44761 Beta virt. eigenvalues -- 1.45670 1.46314 1.46944 1.47447 1.48630 Beta virt. eigenvalues -- 1.49257 1.49318 1.50027 1.50609 1.51520 Beta virt. eigenvalues -- 1.52865 1.53398 1.53845 1.54365 1.55243 Beta virt. eigenvalues -- 1.55910 1.56376 1.56884 1.57585 1.58187 Beta virt. eigenvalues -- 1.58665 1.58943 1.60454 1.61224 1.61458 Beta virt. eigenvalues -- 1.61845 1.62583 1.63336 1.64300 1.64322 Beta virt. eigenvalues -- 1.65102 1.66400 1.66969 1.67348 1.68029 Beta virt. eigenvalues -- 1.68664 1.69509 1.69917 1.70303 1.70968 Beta virt. eigenvalues -- 1.72068 1.72871 1.73373 1.73626 1.74522 Beta virt. eigenvalues -- 1.75028 1.75896 1.76675 1.76795 1.77825 Beta virt. eigenvalues -- 1.79332 1.79658 1.79817 1.80987 1.81444 Beta virt. eigenvalues -- 1.82145 1.83843 1.84444 1.84602 1.85186 Beta virt. eigenvalues -- 1.85943 1.87662 1.88244 1.89028 1.89619 Beta virt. eigenvalues -- 1.90422 1.91598 1.92313 1.92520 1.93423 Beta virt. eigenvalues -- 1.93878 1.95244 1.96244 1.97025 1.97328 Beta virt. eigenvalues -- 1.98001 1.98864 2.00116 2.00562 2.01795 Beta virt. eigenvalues -- 2.02555 2.03406 2.04736 2.05462 2.06492 Beta virt. eigenvalues -- 2.07631 2.08561 2.08749 2.10455 2.11018 Beta virt. eigenvalues -- 2.12003 2.12423 2.13236 2.14193 2.15022 Beta virt. eigenvalues -- 2.15632 2.16627 2.18526 2.19117 2.19753 Beta virt. eigenvalues -- 2.19860 2.20298 2.22370 2.23244 2.23711 Beta virt. eigenvalues -- 2.23997 2.25827 2.26522 2.27986 2.28771 Beta virt. eigenvalues -- 2.29151 2.30240 2.30710 2.32060 2.32966 Beta virt. eigenvalues -- 2.33751 2.35226 2.36363 2.36722 2.37663 Beta virt. eigenvalues -- 2.38592 2.39386 2.40068 2.41133 2.42508 Beta virt. eigenvalues -- 2.44093 2.44515 2.46171 2.47314 2.48707 Beta virt. eigenvalues -- 2.50169 2.51665 2.51944 2.53460 2.55019 Beta virt. eigenvalues -- 2.57613 2.58584 2.60940 2.61143 2.62683 Beta virt. eigenvalues -- 2.63416 2.64278 2.66804 2.68151 2.68871 Beta virt. eigenvalues -- 2.70582 2.73490 2.74897 2.78218 2.78555 Beta virt. eigenvalues -- 2.80946 2.81270 2.83614 2.84069 2.85334 Beta virt. eigenvalues -- 2.86770 2.90559 2.92474 2.92864 2.95792 Beta virt. eigenvalues -- 2.97031 2.99509 3.00137 3.02121 3.05302 Beta virt. eigenvalues -- 3.06852 3.08567 3.09455 3.11420 3.12067 Beta virt. eigenvalues -- 3.18516 3.19089 3.20034 3.23325 3.24693 Beta virt. eigenvalues -- 3.25057 3.27075 3.27876 3.28680 3.29985 Beta virt. eigenvalues -- 3.32533 3.33068 3.34809 3.35644 3.36944 Beta virt. eigenvalues -- 3.38674 3.39822 3.40282 3.41407 3.42915 Beta virt. eigenvalues -- 3.44325 3.45919 3.46008 3.47221 3.48567 Beta virt. eigenvalues -- 3.50230 3.51034 3.51748 3.53570 3.53847 Beta virt. eigenvalues -- 3.55149 3.56315 3.57255 3.58015 3.58883 Beta virt. eigenvalues -- 3.60196 3.61051 3.63035 3.63780 3.64154 Beta virt. eigenvalues -- 3.64322 3.65400 3.66530 3.68496 3.69440 Beta virt. eigenvalues -- 3.69774 3.71801 3.71849 3.72919 3.73942 Beta virt. eigenvalues -- 3.75789 3.77141 3.77879 3.78656 3.79527 Beta virt. eigenvalues -- 3.80550 3.81371 3.82138 3.82617 3.83952 Beta virt. eigenvalues -- 3.85326 3.86228 3.87065 3.88019 3.89030 Beta virt. eigenvalues -- 3.90633 3.92048 3.92507 3.93422 3.95309 Beta virt. eigenvalues -- 3.96996 3.98328 3.99140 4.00076 4.01012 Beta virt. eigenvalues -- 4.01882 4.04428 4.04788 4.04938 4.06070 Beta virt. eigenvalues -- 4.07063 4.08540 4.08806 4.10756 4.11035 Beta virt. eigenvalues -- 4.12551 4.13532 4.15223 4.16476 4.17368 Beta virt. eigenvalues -- 4.17550 4.19517 4.20520 4.22207 4.23885 Beta virt. eigenvalues -- 4.25170 4.26606 4.27615 4.29250 4.29681 Beta virt. eigenvalues -- 4.31730 4.32458 4.34201 4.35722 4.37443 Beta virt. eigenvalues -- 4.39160 4.39691 4.42229 4.42894 4.43139 Beta virt. eigenvalues -- 4.44583 4.45657 4.48279 4.49108 4.50234 Beta virt. eigenvalues -- 4.52089 4.52357 4.53955 4.55055 4.57269 Beta virt. eigenvalues -- 4.57696 4.58455 4.59494 4.62215 4.62703 Beta virt. eigenvalues -- 4.63932 4.64634 4.65880 4.66294 4.67337 Beta virt. eigenvalues -- 4.68514 4.68976 4.70925 4.74150 4.75082 Beta virt. eigenvalues -- 4.76255 4.76777 4.79297 4.81947 4.82526 Beta virt. eigenvalues -- 4.83605 4.85882 4.87186 4.87600 4.88632 Beta virt. eigenvalues -- 4.90324 4.92249 4.93079 4.93464 4.95324 Beta virt. eigenvalues -- 4.98063 4.99588 5.00826 5.01365 5.03093 Beta virt. eigenvalues -- 5.04911 5.05651 5.06632 5.08956 5.09884 Beta virt. eigenvalues -- 5.10280 5.12333 5.13774 5.15783 5.17193 Beta virt. eigenvalues -- 5.18058 5.18149 5.19719 5.22294 5.24065 Beta virt. eigenvalues -- 5.24220 5.25560 5.26070 5.28317 5.28637 Beta virt. eigenvalues -- 5.29178 5.33651 5.35204 5.36425 5.37503 Beta virt. eigenvalues -- 5.38586 5.42533 5.43631 5.43734 5.46771 Beta virt. eigenvalues -- 5.47906 5.50309 5.51611 5.53979 5.55396 Beta virt. eigenvalues -- 5.57059 5.58424 5.59063 5.60939 5.63573 Beta virt. eigenvalues -- 5.67053 5.70597 5.73312 5.77312 5.78832 Beta virt. eigenvalues -- 5.80705 5.84565 5.87450 5.88101 5.90247 Beta virt. eigenvalues -- 5.91011 5.93789 5.95374 5.98645 5.99887 Beta virt. eigenvalues -- 6.02082 6.03890 6.05657 6.07467 6.08742 Beta virt. eigenvalues -- 6.10148 6.13882 6.23096 6.26902 6.28412 Beta virt. eigenvalues -- 6.32641 6.33764 6.38450 6.41023 6.41651 Beta virt. eigenvalues -- 6.48072 6.49568 6.52714 6.53397 6.56683 Beta virt. eigenvalues -- 6.57575 6.59616 6.60836 6.63424 6.65647 Beta virt. eigenvalues -- 6.68346 6.69350 6.71061 6.72997 6.74512 Beta virt. eigenvalues -- 6.75957 6.77361 6.80348 6.84417 6.86009 Beta virt. eigenvalues -- 6.88601 6.89346 6.91408 6.92523 6.96689 Beta virt. eigenvalues -- 6.98536 7.02476 7.04461 7.08789 7.09696 Beta virt. eigenvalues -- 7.11839 7.15011 7.20238 7.21347 7.24196 Beta virt. eigenvalues -- 7.25622 7.33028 7.36693 7.43347 7.50327 Beta virt. eigenvalues -- 7.54695 7.58969 7.71517 7.84736 7.92389 Beta virt. eigenvalues -- 7.99069 8.13581 8.34850 8.40908 13.61648 Beta virt. eigenvalues -- 15.20112 15.61492 15.88120 17.29037 17.61791 Beta virt. eigenvalues -- 17.87173 18.03243 18.60764 19.62474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369166 0.448359 -0.000259 -0.009315 -0.055643 -0.031876 2 C 0.448359 7.234147 0.396235 0.477105 -0.687369 -0.038943 3 H -0.000259 0.396235 0.351961 0.001579 -0.015110 -0.025676 4 H -0.009315 0.477105 0.001579 0.420576 -0.053068 -0.016977 5 C -0.055643 -0.687369 -0.015110 -0.053068 7.962530 -0.708562 6 C -0.031876 -0.038943 -0.025676 -0.016977 -0.708562 7.015781 7 H -0.029977 -0.145282 -0.000620 -0.007716 -0.236641 0.023525 8 C 0.004644 0.025270 0.003884 0.002133 -0.033889 -0.283159 9 H 0.001057 0.006911 0.001239 -0.000228 -0.012508 -0.069754 10 H -0.000456 0.005211 0.001818 -0.000031 0.003813 -0.087834 11 C 0.000017 -0.003760 -0.000287 0.000273 -0.057090 0.071490 12 H 0.000050 0.000256 0.000204 -0.000032 0.002724 -0.038443 13 H 0.000071 -0.000623 -0.000286 0.000157 0.007461 0.006950 14 H -0.000019 0.001153 0.000058 0.000015 -0.012716 0.014880 15 C 0.013529 -0.150338 -0.024786 -0.029233 -0.960380 -0.161782 16 H -0.002864 -0.026220 -0.001442 0.000785 -0.094993 0.006166 17 H 0.002918 0.022535 -0.000187 -0.002782 -0.012036 -0.108303 18 H 0.000228 -0.058950 -0.000683 -0.019266 -0.204534 0.039688 19 O 0.000889 -0.000888 0.001095 -0.014606 -0.473209 0.125277 20 O 0.012284 0.014240 -0.003393 0.000371 -0.158355 0.045619 21 O 0.006060 -0.026975 -0.004223 0.002203 0.071070 -0.492630 22 O 0.001065 0.023736 0.010895 -0.000022 -0.049943 -0.119049 23 H 0.000117 -0.001752 -0.000300 -0.000377 0.004335 -0.002141 7 8 9 10 11 12 1 H -0.029977 0.004644 0.001057 -0.000456 0.000017 0.000050 2 C -0.145282 0.025270 0.006911 0.005211 -0.003760 0.000256 3 H -0.000620 0.003884 0.001239 0.001818 -0.000287 0.000204 4 H -0.007716 0.002133 -0.000228 -0.000031 0.000273 -0.000032 5 C -0.236641 -0.033889 -0.012508 0.003813 -0.057090 0.002724 6 C 0.023525 -0.283159 -0.069754 -0.087834 0.071490 -0.038443 7 H 1.082371 -0.157205 0.025723 0.049481 -0.089254 -0.015334 8 C -0.157205 6.285544 0.332688 0.419496 -0.111378 -0.006034 9 H 0.025723 0.332688 0.457712 -0.029619 -0.102930 -0.002471 10 H 0.049481 0.419496 -0.029619 0.640553 -0.120721 -0.013690 11 C -0.089254 -0.111378 -0.102930 -0.120721 6.358433 0.402132 12 H -0.015334 -0.006034 -0.002471 -0.013690 0.402132 0.355369 13 H -0.032680 -0.000060 -0.018389 -0.012431 0.433717 0.010556 14 H 0.003495 -0.039862 -0.001754 -0.000079 0.416296 -0.006017 15 C 0.036099 -0.019680 -0.004916 -0.050711 -0.001805 0.002114 16 H 0.005611 0.006339 -0.002255 0.002953 0.000671 0.000052 17 H -0.010024 0.035314 0.008618 -0.024551 0.000608 0.000507 18 H 0.003560 -0.003751 -0.003104 -0.001050 -0.000297 0.000115 19 O -0.004983 0.069385 -0.017277 0.003915 0.008824 0.000128 20 O -0.037034 0.007900 0.006710 -0.004059 0.001046 0.000363 21 O 0.062991 0.009002 0.005629 -0.020250 0.008586 0.015069 22 O -0.025237 -0.004707 0.003847 0.013062 -0.001683 0.007105 23 H 0.000617 0.010307 0.001808 0.003621 -0.003781 0.002972 13 14 15 16 17 18 1 H 0.000071 -0.000019 0.013529 -0.002864 0.002918 0.000228 2 C -0.000623 0.001153 -0.150338 -0.026220 0.022535 -0.058950 3 H -0.000286 0.000058 -0.024786 -0.001442 -0.000187 -0.000683 4 H 0.000157 0.000015 -0.029233 0.000785 -0.002782 -0.019266 5 C 0.007461 -0.012716 -0.960380 -0.094993 -0.012036 -0.204534 6 C 0.006950 0.014880 -0.161782 0.006166 -0.108303 0.039688 7 H -0.032680 0.003495 0.036099 0.005611 -0.010024 0.003560 8 C -0.000060 -0.039862 -0.019680 0.006339 0.035314 -0.003751 9 H -0.018389 -0.001754 -0.004916 -0.002255 0.008618 -0.003104 10 H -0.012431 -0.000079 -0.050711 0.002953 -0.024551 -0.001050 11 C 0.433717 0.416296 -0.001805 0.000671 0.000608 -0.000297 12 H 0.010556 -0.006017 0.002114 0.000052 0.000507 0.000115 13 H 0.364327 -0.005288 0.000190 0.000153 0.000660 -0.000120 14 H -0.005288 0.359578 0.001787 0.000050 -0.000019 -0.000044 15 C 0.000190 0.001787 7.207015 0.397934 0.398855 0.543954 16 H 0.000153 0.000050 0.397934 0.396350 -0.041257 0.011030 17 H 0.000660 -0.000019 0.398855 -0.041257 0.458843 -0.016121 18 H -0.000120 -0.000044 0.543954 0.011030 -0.016121 0.480627 19 O 0.002279 0.000385 0.060031 0.005495 0.022277 0.028572 20 O 0.001568 0.000303 0.015787 0.000385 -0.004420 -0.001045 21 O -0.006037 -0.003169 0.059975 0.005835 0.009996 0.001039 22 O -0.000609 0.002634 0.010030 -0.007442 0.000190 -0.001935 23 H -0.000791 0.000018 0.000132 0.000491 -0.000449 -0.000049 19 20 21 22 23 1 H 0.000889 0.012284 0.006060 0.001065 0.000117 2 C -0.000888 0.014240 -0.026975 0.023736 -0.001752 3 H 0.001095 -0.003393 -0.004223 0.010895 -0.000300 4 H -0.014606 0.000371 0.002203 -0.000022 -0.000377 5 C -0.473209 -0.158355 0.071070 -0.049943 0.004335 6 C 0.125277 0.045619 -0.492630 -0.119049 -0.002141 7 H -0.004983 -0.037034 0.062991 -0.025237 0.000617 8 C 0.069385 0.007900 0.009002 -0.004707 0.010307 9 H -0.017277 0.006710 0.005629 0.003847 0.001808 10 H 0.003915 -0.004059 -0.020250 0.013062 0.003621 11 C 0.008824 0.001046 0.008586 -0.001683 -0.003781 12 H 0.000128 0.000363 0.015069 0.007105 0.002972 13 H 0.002279 0.001568 -0.006037 -0.000609 -0.000791 14 H 0.000385 0.000303 -0.003169 0.002634 0.000018 15 C 0.060031 0.015787 0.059975 0.010030 0.000132 16 H 0.005495 0.000385 0.005835 -0.007442 0.000491 17 H 0.022277 -0.004420 0.009996 0.000190 -0.000449 18 H 0.028572 -0.001045 0.001039 -0.001935 -0.000049 19 O 8.757587 -0.253668 0.001290 0.005099 -0.000755 20 O -0.253668 8.782071 0.011710 -0.000536 -0.000109 21 O 0.001290 0.011710 9.030333 -0.138917 0.019126 22 O 0.005099 -0.000536 -0.138917 8.417356 0.133564 23 H -0.000755 -0.000109 0.019126 0.133564 0.710027 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000721 -0.004409 0.000118 0.001337 -0.006157 0.006444 2 C -0.004409 0.006528 0.002430 0.001189 -0.003763 0.009665 3 H 0.000118 0.002430 0.001466 -0.005312 0.017366 -0.008722 4 H 0.001337 0.001189 -0.005312 0.008747 -0.019297 0.003193 5 C -0.006157 -0.003763 0.017366 -0.019297 -0.072610 0.046863 6 C 0.006444 0.009665 -0.008722 0.003193 0.046863 0.032443 7 H -0.002677 0.000496 0.002735 -0.001323 0.014940 -0.032686 8 C -0.000180 0.002595 0.000752 -0.000364 -0.000179 -0.010927 9 H 0.000046 0.000797 0.000082 -0.000073 -0.004161 0.002863 10 H -0.000331 -0.000952 0.000406 -0.000130 -0.003977 -0.005765 11 C 0.000119 0.000634 -0.000074 0.000078 0.005795 -0.003485 12 H 0.000030 0.000122 -0.000001 -0.000011 -0.001163 0.002803 13 H 0.000067 0.000027 -0.000086 0.000043 -0.000927 0.000811 14 H 0.000002 0.000069 0.000017 0.000006 0.001919 -0.002543 15 C 0.003264 -0.002058 -0.007337 0.007739 -0.010529 -0.006076 16 H 0.000373 0.000829 -0.001188 0.000530 0.004127 -0.004060 17 H 0.000178 0.001421 -0.000186 0.000200 0.001002 0.000514 18 H 0.000428 0.000871 -0.000930 0.001166 -0.006701 0.000378 19 O 0.001554 -0.017578 -0.001635 0.006813 0.016892 -0.029325 20 O -0.004876 -0.003024 0.002120 -0.005008 0.014447 0.006803 21 O 0.001534 0.001934 -0.002357 0.000884 -0.005024 0.008310 22 O -0.000251 0.000075 0.000553 -0.000098 0.001588 -0.004883 23 H 0.000015 0.000014 -0.000047 0.000005 -0.000755 0.000713 7 8 9 10 11 12 1 H -0.002677 -0.000180 0.000046 -0.000331 0.000119 0.000030 2 C 0.000496 0.002595 0.000797 -0.000952 0.000634 0.000122 3 H 0.002735 0.000752 0.000082 0.000406 -0.000074 -0.000001 4 H -0.001323 -0.000364 -0.000073 -0.000130 0.000078 -0.000011 5 C 0.014940 -0.000179 -0.004161 -0.003977 0.005795 -0.001163 6 C -0.032686 -0.010927 0.002863 -0.005765 -0.003485 0.002803 7 H 0.017641 0.005325 -0.003712 0.005294 -0.001270 -0.000767 8 C 0.005325 0.004787 0.000069 0.002958 0.001033 -0.003840 9 H -0.003712 0.000069 0.005209 -0.006125 0.002305 0.000418 10 H 0.005294 0.002958 -0.006125 0.015397 -0.002745 -0.002055 11 C -0.001270 0.001033 0.002305 -0.002745 -0.003589 0.001886 12 H -0.000767 -0.003840 0.000418 -0.002055 0.001886 0.001931 13 H 0.000911 0.000415 0.000117 0.000266 -0.000257 -0.001113 14 H -0.000316 0.001578 0.000110 0.000448 -0.000620 0.000757 15 C -0.004443 -0.001876 0.001101 -0.002122 -0.000025 0.000199 16 H -0.000545 0.000824 -0.000059 0.000160 -0.000091 0.000013 17 H 0.000180 -0.000722 -0.000046 0.001204 -0.000165 0.000098 18 H -0.000460 -0.000522 0.000206 -0.000490 0.000087 -0.000024 19 O 0.010843 0.002623 -0.006028 0.005713 -0.001889 -0.000173 20 O -0.008097 -0.003327 0.003707 -0.001343 -0.000282 0.000163 21 O -0.006987 -0.004458 0.001594 -0.005541 0.002053 0.000876 22 O 0.001266 0.002617 -0.000035 0.001318 -0.000347 -0.000110 23 H -0.000127 -0.000249 -0.000027 -0.000042 0.000052 -0.000029 13 14 15 16 17 18 1 H 0.000067 0.000002 0.003264 0.000373 0.000178 0.000428 2 C 0.000027 0.000069 -0.002058 0.000829 0.001421 0.000871 3 H -0.000086 0.000017 -0.007337 -0.001188 -0.000186 -0.000930 4 H 0.000043 0.000006 0.007739 0.000530 0.000200 0.001166 5 C -0.000927 0.001919 -0.010529 0.004127 0.001002 -0.006701 6 C 0.000811 -0.002543 -0.006076 -0.004060 0.000514 0.000378 7 H 0.000911 -0.000316 -0.004443 -0.000545 0.000180 -0.000460 8 C 0.000415 0.001578 -0.001876 0.000824 -0.000722 -0.000522 9 H 0.000117 0.000110 0.001101 -0.000059 -0.000046 0.000206 10 H 0.000266 0.000448 -0.002122 0.000160 0.001204 -0.000490 11 C -0.000257 -0.000620 -0.000025 -0.000091 -0.000165 0.000087 12 H -0.001113 0.000757 0.000199 0.000013 0.000098 -0.000024 13 H 0.000620 0.000070 0.000197 0.000027 -0.000064 0.000027 14 H 0.000070 -0.001228 -0.000252 -0.000059 -0.000015 0.000005 15 C 0.000197 -0.000252 0.019741 -0.002222 -0.001311 0.003767 16 H 0.000027 -0.000059 -0.002222 -0.003624 0.003267 0.000961 17 H -0.000064 -0.000015 -0.001311 0.003267 -0.003081 -0.001312 18 H 0.000027 0.000005 0.003767 0.000961 -0.001312 0.000885 19 O -0.000189 -0.000285 0.012220 0.000733 -0.001362 0.002536 20 O 0.000241 -0.000005 -0.003044 -0.000122 -0.000165 -0.000107 21 O -0.000435 0.000324 0.002074 0.000120 -0.000226 0.000419 22 O 0.000004 0.000013 -0.001002 -0.000287 0.000175 -0.000049 23 H 0.000010 0.000008 0.000164 0.000085 -0.000009 0.000001 19 20 21 22 23 1 H 0.001554 -0.004876 0.001534 -0.000251 0.000015 2 C -0.017578 -0.003024 0.001934 0.000075 0.000014 3 H -0.001635 0.002120 -0.002357 0.000553 -0.000047 4 H 0.006813 -0.005008 0.000884 -0.000098 0.000005 5 C 0.016892 0.014447 -0.005024 0.001588 -0.000755 6 C -0.029325 0.006803 0.008310 -0.004883 0.000713 7 H 0.010843 -0.008097 -0.006987 0.001266 -0.000127 8 C 0.002623 -0.003327 -0.004458 0.002617 -0.000249 9 H -0.006028 0.003707 0.001594 -0.000035 -0.000027 10 H 0.005713 -0.001343 -0.005541 0.001318 -0.000042 11 C -0.001889 -0.000282 0.002053 -0.000347 0.000052 12 H -0.000173 0.000163 0.000876 -0.000110 -0.000029 13 H -0.000189 0.000241 -0.000435 0.000004 0.000010 14 H -0.000285 -0.000005 0.000324 0.000013 0.000008 15 C 0.012220 -0.003044 0.002074 -0.001002 0.000164 16 H 0.000733 -0.000122 0.000120 -0.000287 0.000085 17 H -0.001362 -0.000165 -0.000226 0.000175 -0.000009 18 H 0.002536 -0.000107 0.000419 -0.000049 0.000001 19 O 0.455347 -0.167477 -0.002382 0.000240 0.000019 20 O -0.167477 0.879348 0.000982 -0.000118 0.000008 21 O -0.002382 0.000982 0.009435 -0.003012 0.000564 22 O 0.000240 -0.000118 -0.003012 0.003038 -0.000449 23 H 0.000019 0.000008 0.000564 -0.000449 0.000050 Mulliken charges and spin densities: 1 2 1 H 0.269955 -0.004094 2 C -1.514059 -0.002089 3 H 0.308286 0.000168 4 H 0.248456 0.000315 5 C 1.774113 -0.010303 6 C 0.835752 0.013332 7 H 0.498514 -0.003778 8 C -0.552180 -0.001067 9 H 0.413264 -0.001640 10 H 0.221559 0.001546 11 C -1.209108 -0.000798 12 H 0.282303 0.000011 13 H 0.249224 0.000779 14 H 0.268313 0.000003 15 C -1.343801 0.008170 16 H 0.336171 -0.000209 17 H 0.258831 -0.000426 18 H 0.202137 0.001143 19 O -0.327143 0.287211 20 O -0.437736 0.710822 21 O -0.627714 0.000681 22 O -0.278504 0.000247 23 H 0.123366 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.687362 -0.005700 5 C 1.774113 -0.010303 6 C 1.334266 0.009554 8 C 0.082644 -0.001162 11 C -0.409269 -0.000005 15 C -0.546662 0.008678 19 O -0.327143 0.287211 20 O -0.437736 0.710822 21 O -0.627714 0.000681 22 O -0.155137 0.000223 Electronic spatial extent (au): = 1559.7043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2363 Y= -1.4627 Z= 0.9850 Tot= 2.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4569 YY= -63.8460 ZZ= -61.7932 XY= -3.3234 XZ= 0.0849 YZ= -0.0670 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9085 YY= -2.4807 ZZ= -0.4278 XY= -3.3234 XZ= 0.0849 YZ= -0.0670 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9498 YYY= -7.4808 ZZZ= -2.3880 XYY= -13.4012 XXY= -24.0651 XXZ= -0.2321 XZZ= 2.1271 YZZ= 0.6743 YYZ= 0.1555 XYZ= -0.1069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.7226 YYYY= -635.5722 ZZZZ= -328.5403 XXXY= 56.4389 XXXZ= 7.8838 YYYX= 35.1301 YYYZ= 4.0973 ZZZX= -2.4164 ZZZY= -2.2240 XXYY= -261.4412 XXZZ= -226.8092 YYZZ= -159.4731 XXYZ= 7.9007 YYXZ= 4.4585 ZZXY= 6.7633 N-N= 6.116504143135D+02 E-N=-2.481035752658D+03 KE= 5.337093347978D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.40186 -0.14340 -0.13405 2 C(13) 0.00196 2.20776 0.78778 0.73643 3 H(1) -0.00041 -1.85151 -0.66067 -0.61760 4 H(1) -0.00024 -1.09155 -0.38949 -0.36410 5 C(13) -0.00894 -10.04552 -3.58449 -3.35083 6 C(13) 0.00206 2.31414 0.82574 0.77191 7 H(1) -0.00022 -1.00448 -0.35842 -0.33506 8 C(13) -0.00032 -0.36531 -0.13035 -0.12185 9 H(1) 0.00004 0.19722 0.07037 0.06579 10 H(1) 0.00015 0.67139 0.23957 0.22395 11 C(13) 0.00001 0.01628 0.00581 0.00543 12 H(1) 0.00005 0.21929 0.07825 0.07315 13 H(1) 0.00001 0.03246 0.01158 0.01083 14 H(1) 0.00003 0.14450 0.05156 0.04820 15 C(13) -0.00091 -1.02357 -0.36524 -0.34143 16 H(1) -0.00051 -2.26857 -0.80948 -0.75671 17 H(1) -0.00011 -0.49016 -0.17490 -0.16350 18 H(1) -0.00009 -0.40349 -0.14397 -0.13459 19 O(17) 0.03966 -24.04082 -8.57836 -8.01915 20 O(17) 0.03858 -23.38911 -8.34581 -7.80177 21 O(17) -0.00038 0.23112 0.08247 0.07709 22 O(17) -0.00025 0.15402 0.05496 0.05137 23 H(1) -0.00003 -0.11364 -0.04055 -0.03791 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007879 0.008496 -0.000617 2 Atom -0.011361 0.007720 0.003641 3 Atom -0.002693 0.005241 -0.002548 4 Atom -0.003558 0.008629 -0.005071 5 Atom -0.002391 0.008566 -0.006174 6 Atom 0.009348 -0.004183 -0.005165 7 Atom 0.011011 -0.005815 -0.005196 8 Atom 0.005807 -0.002446 -0.003361 9 Atom 0.007705 -0.005418 -0.002286 10 Atom 0.002683 -0.001765 -0.000918 11 Atom 0.003314 -0.001572 -0.001742 12 Atom 0.002196 -0.001076 -0.001121 13 Atom 0.003598 -0.001719 -0.001879 14 Atom 0.001935 -0.001019 -0.000916 15 Atom -0.002609 0.003578 -0.000969 16 Atom -0.001316 0.002378 -0.001062 17 Atom -0.002188 -0.000993 0.003181 18 Atom -0.004363 0.003585 0.000778 19 Atom 0.979385 -0.187050 -0.792335 20 Atom 1.805915 -0.408803 -1.397112 21 Atom 0.012542 -0.005859 -0.006682 22 Atom -0.001462 0.003007 -0.001545 23 Atom 0.000835 0.000139 -0.000974 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001683 0.000899 0.008515 2 Atom -0.001366 -0.005864 0.012082 3 Atom 0.002110 0.000008 0.001648 4 Atom -0.004799 -0.000615 0.001782 5 Atom 0.007728 -0.000906 -0.001430 6 Atom -0.000991 0.013384 -0.008603 7 Atom 0.009335 0.007161 0.001723 8 Atom 0.001831 -0.002408 -0.000067 9 Atom -0.001976 -0.006285 0.000584 10 Atom 0.001617 -0.002326 -0.000798 11 Atom -0.000259 -0.000262 -0.000096 12 Atom 0.000403 0.000161 0.000006 13 Atom -0.001059 0.000522 -0.000190 14 Atom -0.000406 -0.000638 0.000059 15 Atom 0.003041 -0.003085 -0.005659 16 Atom 0.001972 -0.001188 -0.002545 17 Atom 0.002593 -0.004037 -0.005190 18 Atom -0.000472 0.000309 -0.006461 19 Atom -1.000744 -0.327296 0.218099 20 Atom -1.901732 -0.619372 0.377742 21 Atom 0.002201 0.000418 0.000668 22 Atom 0.001502 0.000430 -0.002753 23 Atom 0.001398 0.000008 -0.000031 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -4.295 -1.533 -1.433 0.9954 -0.0957 -0.0107 1 H(1) Bbb -0.0057 -3.049 -1.088 -1.017 -0.0398 -0.5101 0.8592 Bcc 0.0138 7.344 2.621 2.450 0.0877 0.8548 0.5116 Baa -0.0139 -1.861 -0.664 -0.621 0.8887 -0.1798 0.4217 2 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 0.4292 0.6496 -0.6275 Bcc 0.0187 2.512 0.896 0.838 -0.1611 0.7387 0.6545 Baa -0.0035 -1.847 -0.659 -0.616 0.8006 -0.2931 0.5226 3 H(1) Bbb -0.0026 -1.390 -0.496 -0.464 -0.5531 -0.0261 0.8327 Bcc 0.0061 3.236 1.155 1.080 0.2304 0.9557 0.1831 Baa -0.0053 -2.827 -1.009 -0.943 0.0053 -0.1251 0.9921 4 H(1) Bbb -0.0052 -2.786 -0.994 -0.929 0.9457 0.3231 0.0357 Bcc 0.0105 5.613 2.003 1.872 -0.3250 0.9381 0.1200 Baa -0.0065 -0.873 -0.312 -0.291 0.7138 -0.3062 0.6299 5 C(13) Bbb -0.0062 -0.833 -0.297 -0.278 -0.5299 0.3520 0.7716 Bcc 0.0127 1.706 0.609 0.569 0.4580 0.8845 -0.0890 Baa -0.0171 -2.289 -0.817 -0.764 -0.3783 0.4940 0.7829 6 C(13) Bbb -0.0016 -0.208 -0.074 -0.069 0.4542 0.8360 -0.3080 Bcc 0.0186 2.498 0.891 0.833 0.8066 -0.2391 0.5406 Baa -0.0105 -5.610 -2.002 -1.871 -0.4711 0.7980 0.3758 7 H(1) Bbb -0.0070 -3.719 -1.327 -1.240 -0.1030 -0.4729 0.8751 Bcc 0.0175 9.329 3.329 3.112 0.8760 0.3735 0.3050 Baa -0.0041 -0.545 -0.195 -0.182 0.2757 -0.2743 0.9213 8 C(13) Bbb -0.0027 -0.361 -0.129 -0.120 -0.1139 0.9424 0.3146 Bcc 0.0068 0.906 0.323 0.302 0.9545 0.1917 -0.2285 Baa -0.0059 -3.131 -1.117 -1.045 0.3179 0.8504 0.4192 9 H(1) Bbb -0.0051 -2.732 -0.975 -0.911 0.3133 -0.5115 0.8001 Bcc 0.0110 5.864 2.092 1.956 0.8949 -0.1230 -0.4291 Baa -0.0023 -1.225 -0.437 -0.409 -0.2463 0.9591 0.1396 10 H(1) Bbb -0.0021 -1.098 -0.392 -0.366 0.4447 -0.0162 0.8955 Bcc 0.0044 2.324 0.829 0.775 0.8611 0.2826 -0.4225 Baa -0.0018 -0.243 -0.087 -0.081 0.0680 0.4386 0.8961 11 C(13) Bbb -0.0015 -0.206 -0.073 -0.069 0.0240 0.8972 -0.4410 Bcc 0.0033 0.448 0.160 0.150 0.9974 -0.0515 -0.0505 Baa -0.0011 -0.609 -0.217 -0.203 -0.1145 0.6459 0.7548 12 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 -0.0600 0.7539 -0.6542 Bcc 0.0023 1.202 0.429 0.401 0.9916 0.1202 0.0476 Baa -0.0020 -1.075 -0.384 -0.359 0.0627 0.6884 0.7226 13 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 0.2022 0.7002 -0.6847 Bcc 0.0039 2.056 0.734 0.686 0.9773 -0.1890 0.0953 Baa -0.0011 -0.582 -0.208 -0.194 0.2214 0.8198 0.5281 14 H(1) Bbb -0.0010 -0.551 -0.197 -0.184 0.1006 -0.5578 0.8238 Bcc 0.0021 1.134 0.404 0.378 0.9700 -0.1293 -0.2060 Baa -0.0053 -0.717 -0.256 -0.239 0.5337 0.3157 0.7845 15 C(13) Bbb -0.0036 -0.486 -0.174 -0.162 0.7718 -0.5611 -0.2993 Bcc 0.0090 1.203 0.429 0.401 0.3457 0.7652 -0.5431 Baa -0.0025 -1.316 -0.469 -0.439 0.3820 0.3032 0.8730 16 H(1) Bbb -0.0022 -1.149 -0.410 -0.383 0.8507 -0.4845 -0.2039 Bcc 0.0046 2.465 0.880 0.822 0.3612 0.8206 -0.4430 Baa -0.0045 -2.423 -0.865 -0.808 0.3414 0.6877 0.6407 17 H(1) Bbb -0.0042 -2.264 -0.808 -0.755 0.8503 -0.5164 0.1013 Bcc 0.0088 4.687 1.672 1.563 -0.4005 -0.5102 0.7611 Baa -0.0045 -2.384 -0.851 -0.795 0.5670 0.5354 0.6260 18 H(1) Bbb -0.0043 -2.320 -0.828 -0.774 0.8227 -0.3288 -0.4638 Bcc 0.0088 4.704 1.679 1.569 -0.0425 0.7780 -0.6269 Baa -0.8628 62.430 22.277 20.824 0.0114 -0.2918 0.9564 19 O(17) Bbb -0.7556 54.673 19.509 18.237 0.5187 0.8195 0.2438 Bcc 1.6183 -117.103 -41.785 -39.061 0.8549 -0.4933 -0.1607 Baa -1.5290 110.638 39.478 36.905 -0.1674 -0.5582 0.8127 20 O(17) Bbb -1.4893 107.766 38.454 35.947 0.4906 0.6678 0.5597 Bcc 3.0183 -218.403 -77.932 -72.852 0.8551 -0.4924 -0.1621 Baa -0.0071 0.513 0.183 0.171 0.0421 -0.5354 0.8436 21 O(17) Bbb -0.0057 0.414 0.148 0.138 -0.1130 0.8364 0.5364 Bcc 0.0128 -0.927 -0.331 -0.309 0.9927 0.1179 0.0253 Baa -0.0034 0.248 0.089 0.083 -0.4966 0.4366 0.7502 22 O(17) Bbb -0.0011 0.080 0.029 0.027 0.8454 0.0473 0.5320 Bcc 0.0045 -0.328 -0.117 -0.110 0.1968 0.8984 -0.3926 Baa -0.0010 -0.531 -0.189 -0.177 -0.3584 0.4642 0.8100 23 H(1) Bbb -0.0009 -0.498 -0.178 -0.166 -0.5009 0.6366 -0.5864 Bcc 0.0019 1.029 0.367 0.343 0.7879 0.6158 -0.0044 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000600711 -0.001124101 0.003434439 2 6 -0.000805977 0.000561707 0.001065988 3 1 0.001193504 0.003262623 0.000819113 4 1 -0.003721870 0.000848691 -0.000759670 5 6 0.002656889 0.005173746 0.000226685 6 6 -0.002401331 -0.004346577 -0.001980229 7 1 -0.000276231 -0.001280374 0.002855511 8 6 0.000417392 -0.000358163 -0.000889416 9 1 -0.001656027 -0.002873778 -0.001932399 10 1 0.001206978 0.001891944 -0.002831050 11 6 0.000692277 -0.000337290 0.000216838 12 1 0.002658841 0.002150429 0.001882994 13 1 -0.000561041 -0.002925225 0.002824682 14 1 0.002611374 -0.002170284 -0.002661484 15 6 -0.000311651 0.000272249 -0.001168747 16 1 0.001701520 0.003287434 -0.000629039 17 1 0.001165618 -0.001745588 -0.002918428 18 1 -0.003479047 0.000873661 -0.001556959 19 8 -0.001293869 0.003729467 -0.017417557 20 8 -0.003937368 -0.012335606 0.017246623 21 8 -0.000587232 -0.005187310 0.015378294 22 8 -0.006055640 0.010763736 -0.014056247 23 1 0.011383601 0.001868610 0.002850057 ------------------------------------------------------------------- Cartesian Forces: Max 0.017417557 RMS 0.005077564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021512678 RMS 0.003748611 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00305 0.00321 0.00359 0.00406 Eigenvalues --- 0.00421 0.00428 0.01258 0.03279 0.03505 Eigenvalues --- 0.03517 0.04585 0.04819 0.05423 0.05503 Eigenvalues --- 0.05572 0.05634 0.05762 0.05783 0.06443 Eigenvalues --- 0.06896 0.07940 0.08340 0.12210 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16226 Eigenvalues --- 0.17206 0.18475 0.20845 0.21920 0.25000 Eigenvalues --- 0.25000 0.27033 0.29092 0.29350 0.29786 Eigenvalues --- 0.29840 0.31877 0.33856 0.34005 0.34022 Eigenvalues --- 0.34135 0.34143 0.34186 0.34212 0.34215 Eigenvalues --- 0.34373 0.34430 0.34453 0.34510 0.36080 Eigenvalues --- 0.40589 0.52637 0.61792 RFO step: Lambda=-4.25600831D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04166327 RMS(Int)= 0.00166656 Iteration 2 RMS(Cart)= 0.00159784 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00359 0.00000 -0.01030 -0.01030 2.05580 R2 2.06572 -0.00351 0.00000 -0.01007 -0.01007 2.05564 R3 2.06973 -0.00386 0.00000 -0.01113 -0.01113 2.05860 R4 2.88283 -0.00697 0.00000 -0.02302 -0.02302 2.85981 R5 2.94302 -0.00802 0.00000 -0.02920 -0.02920 2.91382 R6 2.88391 -0.00683 0.00000 -0.02262 -0.02262 2.86130 R7 2.84369 -0.01000 0.00000 -0.03094 -0.03094 2.81275 R8 2.07575 -0.00305 0.00000 -0.00891 -0.00891 2.06684 R9 2.89278 -0.00759 0.00000 -0.02549 -0.02549 2.86729 R10 2.70761 -0.00976 0.00000 -0.02379 -0.02379 2.68382 R11 2.07293 -0.00380 0.00000 -0.01102 -0.01102 2.06191 R12 2.07017 -0.00358 0.00000 -0.01035 -0.01035 2.05982 R13 2.89812 -0.00667 0.00000 -0.02258 -0.02258 2.87554 R14 2.07090 -0.00385 0.00000 -0.01112 -0.01112 2.05977 R15 2.07321 -0.00406 0.00000 -0.01180 -0.01180 2.06141 R16 2.07104 -0.00430 0.00000 -0.01244 -0.01244 2.05859 R17 2.06477 -0.00369 0.00000 -0.01057 -0.01057 2.05420 R18 2.06705 -0.00352 0.00000 -0.01012 -0.01012 2.05693 R19 2.06969 -0.00387 0.00000 -0.01118 -0.01118 2.05851 R20 2.49550 -0.02151 0.00000 -0.03458 -0.03458 2.46092 R21 2.77256 -0.01766 0.00000 -0.04838 -0.04838 2.72418 R22 1.83994 -0.01186 0.00000 -0.02235 -0.02235 1.81759 A1 1.89331 0.00067 0.00000 0.00354 0.00353 1.89684 A2 1.89904 0.00070 0.00000 0.00475 0.00475 1.90379 A3 1.93973 -0.00077 0.00000 -0.00469 -0.00469 1.93503 A4 1.90032 0.00057 0.00000 0.00348 0.00347 1.90379 A5 1.91334 -0.00067 0.00000 -0.00433 -0.00434 1.90900 A6 1.91750 -0.00045 0.00000 -0.00246 -0.00246 1.91504 A7 1.95149 -0.00003 0.00000 -0.00224 -0.00225 1.94924 A8 1.96014 0.00042 0.00000 0.00169 0.00166 1.96180 A9 1.89125 0.00009 0.00000 0.00471 0.00470 1.89595 A10 2.02100 -0.00071 0.00000 -0.00729 -0.00729 2.01371 A11 1.84142 0.00008 0.00000 0.00090 0.00091 1.84233 A12 1.78180 0.00020 0.00000 0.00377 0.00376 1.78556 A13 1.84085 0.00054 0.00000 0.00597 0.00598 1.84683 A14 2.02001 -0.00195 0.00000 -0.01370 -0.01374 2.00626 A15 1.94944 0.00097 0.00000 0.00031 0.00017 1.94962 A16 1.90996 0.00058 0.00000 0.00554 0.00558 1.91554 A17 1.74273 0.00012 0.00000 0.01097 0.01096 1.75369 A18 1.97421 0.00010 0.00000 -0.00410 -0.00419 1.97002 A19 1.88452 0.00009 0.00000 -0.00150 -0.00148 1.88304 A20 1.90828 0.00026 0.00000 -0.00203 -0.00203 1.90625 A21 1.96848 -0.00154 0.00000 -0.00818 -0.00819 1.96029 A22 1.86406 -0.00011 0.00000 0.00367 0.00365 1.86772 A23 1.91331 0.00084 0.00000 0.00656 0.00654 1.91986 A24 1.92191 0.00052 0.00000 0.00205 0.00202 1.92393 A25 1.94733 -0.00078 0.00000 -0.00525 -0.00526 1.94207 A26 1.94120 -0.00060 0.00000 -0.00373 -0.00374 1.93746 A27 1.93201 -0.00016 0.00000 -0.00040 -0.00040 1.93161 A28 1.87768 0.00061 0.00000 0.00257 0.00255 1.88024 A29 1.88260 0.00052 0.00000 0.00334 0.00334 1.88594 A30 1.88026 0.00051 0.00000 0.00406 0.00407 1.88432 A31 1.91572 -0.00073 0.00000 -0.00485 -0.00487 1.91085 A32 1.94887 -0.00076 0.00000 -0.00474 -0.00475 1.94412 A33 1.91620 -0.00042 0.00000 -0.00204 -0.00204 1.91416 A34 1.89403 0.00066 0.00000 0.00302 0.00300 1.89703 A35 1.89942 0.00061 0.00000 0.00401 0.00401 1.90343 A36 1.88871 0.00070 0.00000 0.00501 0.00501 1.89371 A37 1.98635 -0.00378 0.00000 -0.01489 -0.01489 1.97147 A38 1.90412 -0.00317 0.00000 -0.01248 -0.01248 1.89164 A39 1.73873 -0.00072 0.00000 -0.00441 -0.00441 1.73432 D1 0.89894 0.00017 0.00000 -0.00056 -0.00055 0.89838 D2 -3.07813 -0.00048 0.00000 -0.01137 -0.01137 -3.08950 D3 -1.12326 0.00004 0.00000 -0.00324 -0.00324 -1.12649 D4 -1.19390 0.00026 0.00000 0.00081 0.00082 -1.19308 D5 1.11222 -0.00039 0.00000 -0.00999 -0.01000 1.10222 D6 3.06709 0.00012 0.00000 -0.00187 -0.00187 3.06523 D7 3.00167 0.00025 0.00000 0.00074 0.00074 3.00240 D8 -0.97540 -0.00040 0.00000 -0.01007 -0.01008 -0.98548 D9 0.97947 0.00011 0.00000 -0.00195 -0.00194 0.97753 D10 -1.11924 -0.00045 0.00000 -0.01997 -0.01997 -1.13921 D11 3.05019 -0.00038 0.00000 -0.02295 -0.02292 3.02727 D12 0.75750 0.00037 0.00000 -0.00418 -0.00417 0.75332 D13 2.88882 -0.00036 0.00000 -0.01343 -0.01345 2.87537 D14 0.77506 -0.00029 0.00000 -0.01640 -0.01640 0.75866 D15 -1.51764 0.00045 0.00000 0.00237 0.00235 -1.51528 D16 0.93310 -0.00031 0.00000 -0.01497 -0.01498 0.91811 D17 -1.18066 -0.00024 0.00000 -0.01795 -0.01793 -1.19860 D18 2.80983 0.00051 0.00000 0.00082 0.00082 2.81065 D19 -1.15855 0.00016 0.00000 0.00367 0.00368 -1.15487 D20 3.02346 0.00032 0.00000 0.00622 0.00621 3.02967 D21 0.92864 0.00021 0.00000 0.00435 0.00435 0.93299 D22 1.11244 -0.00014 0.00000 -0.00481 -0.00481 1.10763 D23 -0.98874 0.00001 0.00000 -0.00227 -0.00227 -0.99101 D24 -3.08355 -0.00010 0.00000 -0.00414 -0.00414 -3.08769 D25 3.10259 -0.00024 0.00000 -0.00466 -0.00467 3.09793 D26 1.00141 -0.00008 0.00000 -0.00212 -0.00213 0.99929 D27 -1.09340 -0.00020 0.00000 -0.00399 -0.00399 -1.09740 D28 1.00739 -0.00013 0.00000 0.00640 0.00640 1.01379 D29 -1.08511 -0.00018 0.00000 0.00613 0.00613 -1.07898 D30 3.07897 0.00049 0.00000 0.01219 0.01219 3.09116 D31 0.81783 0.00011 0.00000 0.01634 0.01630 0.83412 D32 -1.20404 0.00005 0.00000 0.01388 0.01385 -1.19019 D33 2.93461 0.00026 0.00000 0.01835 0.01832 2.95293 D34 -1.25834 0.00029 0.00000 0.01364 0.01364 -1.24470 D35 3.00298 0.00022 0.00000 0.01118 0.01119 3.01417 D36 0.85845 0.00043 0.00000 0.01566 0.01566 0.87411 D37 3.09878 -0.00025 0.00000 -0.00071 -0.00068 3.09810 D38 1.07691 -0.00032 0.00000 -0.00317 -0.00313 1.07379 D39 -1.06761 -0.00011 0.00000 0.00131 0.00134 -1.06628 D40 1.21761 -0.00091 0.00000 -0.01096 -0.01099 1.20662 D41 -3.12597 0.00009 0.00000 0.00129 0.00130 -3.12467 D42 -1.09817 0.00087 0.00000 0.01222 0.01224 -1.08593 D43 1.03491 -0.00007 0.00000 -0.00127 -0.00126 1.03365 D44 -1.06182 0.00009 0.00000 0.00157 0.00158 -1.06025 D45 3.13164 -0.00005 0.00000 -0.00082 -0.00081 3.13083 D46 3.13526 -0.00038 0.00000 -0.00400 -0.00401 3.13125 D47 1.03853 -0.00022 0.00000 -0.00116 -0.00118 1.03735 D48 -1.05119 -0.00036 0.00000 -0.00355 -0.00356 -1.05475 D49 -1.10199 0.00029 0.00000 0.00559 0.00560 -1.09639 D50 3.08446 0.00046 0.00000 0.00843 0.00843 3.09289 D51 0.99474 0.00032 0.00000 0.00604 0.00605 1.00079 D52 2.24335 -0.00115 0.00000 -0.13869 -0.13869 2.10466 Item Value Threshold Converged? Maximum Force 0.021513 0.000450 NO RMS Force 0.003749 0.000300 NO Maximum Displacement 0.252589 0.001800 NO RMS Displacement 0.041793 0.001200 NO Predicted change in Energy=-2.202276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.745834 -0.630113 -1.794845 2 6 0 1.711320 -1.115645 -0.821935 3 1 0 1.208101 -2.074142 -0.928532 4 1 0 2.729017 -1.284737 -0.472049 5 6 0 0.961898 -0.263708 0.179459 6 6 0 -0.416660 0.168737 -0.359165 7 1 0 -0.211894 0.821201 -1.212741 8 6 0 -1.295952 0.894692 0.641860 9 1 0 -0.691670 1.666636 1.120895 10 1 0 -1.601124 0.198194 1.422807 11 6 0 -2.518913 1.521748 -0.011317 12 1 0 -3.132814 0.768976 -0.505816 13 1 0 -2.227303 2.257859 -0.761691 14 1 0 -3.135878 2.025703 0.731711 15 6 0 0.954903 -0.873706 1.565262 16 1 0 0.381499 -1.797115 1.552050 17 1 0 0.511237 -0.197990 2.294204 18 1 0 1.976059 -1.093502 1.874352 19 8 0 1.721230 0.998649 0.392363 20 8 0 1.904336 1.672770 -0.706693 21 8 0 -1.086749 -0.902420 -1.007716 22 8 0 -1.462577 -1.873626 -0.010896 23 1 0 -2.415481 -1.871454 -0.141599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087881 0.000000 3 H 1.767731 1.087800 0.000000 4 H 1.773406 1.089366 1.773336 0.000000 5 C 2.155617 1.513348 2.136804 2.142352 0.000000 6 C 2.715827 2.528259 2.827460 3.467075 1.541929 7 H 2.505565 2.757327 3.237308 3.692228 2.119677 8 C 4.185096 3.902286 4.189318 4.710741 2.579455 9 H 4.440498 4.158129 4.669336 4.790529 2.710501 10 H 4.716090 4.211570 4.310922 4.953754 2.885887 11 C 5.098976 5.050527 5.259500 5.969037 3.916669 12 H 5.236436 5.207434 5.206299 6.211275 4.278166 13 H 5.019323 5.186223 5.531371 6.099097 4.173136 14 H 6.104749 5.981406 6.199620 6.841421 4.726325 15 C 3.460525 2.515832 2.779238 2.732593 1.514132 16 H 3.798027 2.805108 2.629316 3.141711 2.138272 17 H 4.293167 3.463035 3.793625 3.708331 2.163229 18 H 3.705501 2.709343 3.067177 2.471662 2.142368 19 O 2.727150 2.438208 3.383801 2.641343 1.488442 20 O 2.551954 2.797462 3.817500 3.079286 2.328820 21 O 2.952499 2.812325 2.577894 3.872102 2.452405 22 O 3.875913 3.362431 2.831039 4.257806 2.916530 23 H 4.646579 4.250246 3.713582 5.188381 3.754279 6 7 8 9 10 6 C 0.000000 7 H 1.093722 0.000000 8 C 1.517306 2.149448 0.000000 9 H 2.123655 2.528003 1.091114 0.000000 10 H 2.139918 3.043716 1.090008 1.753448 0.000000 11 C 2.524106 2.693794 1.521668 2.154464 2.156582 12 H 2.785550 3.005702 2.169568 3.067762 2.528132 13 H 2.793722 2.515811 2.166932 2.500368 3.066977 14 H 3.468787 3.712331 2.161617 2.500909 2.484527 15 C 2.582884 3.457083 3.007698 3.059739 2.775344 16 H 2.855587 3.853798 3.299714 3.651733 2.815804 17 H 2.834757 3.722946 2.681441 2.510074 2.319130 18 H 3.508126 4.240679 4.022189 3.911884 3.829961 19 O 2.413322 2.518891 3.029265 2.607499 3.569395 20 O 2.787456 2.336597 3.558911 3.174801 4.358600 21 O 1.420216 1.943778 2.448362 3.359631 2.717236 22 O 2.320879 3.204798 2.849112 3.795880 2.523318 23 H 2.864437 3.640540 3.085241 4.133218 2.719188 11 12 13 14 15 11 C 0.000000 12 H 1.089986 0.000000 13 H 1.090851 1.761305 0.000000 14 H 1.089361 1.763758 1.763421 0.000000 15 C 4.504575 4.867977 5.034664 5.082899 0.000000 16 H 4.676683 4.813526 5.348089 5.259166 1.087037 17 H 4.177887 4.696194 4.782184 4.548367 1.088479 18 H 5.531731 5.935874 5.987369 6.096471 1.089315 19 O 4.291318 4.941783 4.302134 4.976093 2.338518 20 O 4.480122 5.121531 4.173223 5.253316 3.542280 21 O 2.986720 2.689210 3.368791 3.974725 3.284719 22 O 3.555898 3.165120 4.268216 4.307687 3.054230 23 H 3.397277 2.760270 4.179850 4.058259 3.907475 16 17 18 19 20 16 H 0.000000 17 H 1.767717 0.000000 18 H 1.772448 1.767461 0.000000 19 O 3.309993 2.552064 2.576495 0.000000 20 O 4.411469 3.800770 3.784071 1.302264 0.000000 21 O 3.083607 3.735298 4.209942 3.668655 3.958385 22 O 2.418526 3.466581 3.998370 4.306879 4.939349 23 H 3.270637 4.159242 4.894373 5.063100 5.616198 21 22 23 21 O 0.000000 22 O 1.441575 0.000000 23 H 1.858686 0.961829 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.751280 -0.629646 -1.783988 2 6 0 1.716263 -1.111396 -0.809217 3 1 0 1.217145 -2.072320 -0.913204 4 1 0 2.733746 -1.275003 -0.456115 5 6 0 0.960933 -0.258445 0.186861 6 6 0 -0.417984 0.166308 -0.356939 7 1 0 -0.213683 0.816147 -1.212625 8 6 0 -1.302679 0.892757 0.638954 9 1 0 -0.702689 1.669035 1.116379 10 1 0 -1.607026 0.198189 1.421940 11 6 0 -2.526491 1.512279 -0.019794 12 1 0 -3.136137 0.755073 -0.512783 13 1 0 -2.235939 2.246527 -0.772400 14 1 0 -3.147327 2.016744 0.719655 15 6 0 0.952895 -0.862887 1.575091 16 1 0 0.383218 -1.788630 1.564172 17 1 0 0.504706 -0.186026 2.300193 18 1 0 1.974142 -1.077348 1.887610 19 8 0 1.714681 1.007789 0.396566 20 8 0 1.897852 1.678211 -0.704739 21 8 0 -1.082160 -0.910123 -1.002835 22 8 0 -1.456607 -1.878809 -0.003047 23 1 0 -2.409182 -1.880978 -0.136135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6281773 1.0995961 0.8647040 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.1253455785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 619.1088653719 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001115 0.001966 -0.002394 Ang= 0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -537.182276215 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015264 -0.000254402 -0.000054616 2 6 0.000407991 -0.000614348 -0.000186748 3 1 0.000333321 -0.000004148 -0.000064495 4 1 0.000088445 -0.000190621 -0.000214712 5 6 0.002160997 0.003118974 0.001731545 6 6 -0.000965670 -0.001112003 -0.002593150 7 1 0.000253786 0.000534722 0.000706419 8 6 -0.000404661 0.001043826 -0.000225191 9 1 -0.000263314 -0.000013820 0.000198128 10 1 0.000149981 0.000444412 0.000167793 11 6 -0.000295457 0.000537715 0.000750899 12 1 -0.000193377 0.000131830 -0.000197285 13 1 -0.000192469 -0.000129803 -0.000075392 14 1 -0.000307683 0.000074795 -0.000320860 15 6 -0.000047386 -0.001353637 0.000759131 16 1 0.000425038 0.000254941 0.000490913 17 1 0.000353426 -0.000267942 0.000114411 18 1 -0.000021768 -0.000015868 0.000172544 19 8 -0.000604052 0.000359470 -0.006101921 20 8 0.000610024 -0.000629212 0.004220184 21 8 0.000792413 -0.002918347 0.005771021 22 8 -0.002299698 0.002741446 -0.007087134 23 1 0.000004848 -0.001737980 0.002038516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087134 RMS 0.001715443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008289712 RMS 0.001280110 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.20D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6144D-01 Trust test= 9.32D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00306 0.00321 0.00358 0.00414 Eigenvalues --- 0.00421 0.00428 0.01257 0.03492 0.03557 Eigenvalues --- 0.03584 0.04594 0.04842 0.05469 0.05520 Eigenvalues --- 0.05621 0.05675 0.05798 0.05822 0.06421 Eigenvalues --- 0.06885 0.07840 0.08266 0.12146 0.15648 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16150 0.16288 Eigenvalues --- 0.17161 0.18157 0.20756 0.21924 0.23328 Eigenvalues --- 0.25039 0.27383 0.29162 0.29528 0.29801 Eigenvalues --- 0.30577 0.32704 0.33870 0.34013 0.34053 Eigenvalues --- 0.34138 0.34157 0.34194 0.34214 0.34302 Eigenvalues --- 0.34400 0.34439 0.34474 0.34838 0.36703 Eigenvalues --- 0.43056 0.52652 0.58811 RFO step: Lambda=-8.57676910D-04 EMin= 2.29386685D-03 Quartic linear search produced a step of -0.05228. Iteration 1 RMS(Cart)= 0.03238544 RMS(Int)= 0.00067843 Iteration 2 RMS(Cart)= 0.00079010 RMS(Int)= 0.00002857 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 -0.00006 0.00054 -0.00269 -0.00215 2.05365 R2 2.05564 -0.00014 0.00053 -0.00285 -0.00232 2.05332 R3 2.05860 0.00004 0.00058 -0.00259 -0.00201 2.05659 R4 2.85981 0.00136 0.00120 -0.00131 -0.00011 2.85970 R5 2.91382 0.00352 0.00153 0.00513 0.00665 2.92048 R6 2.86130 0.00196 0.00118 0.00068 0.00186 2.86316 R7 2.81275 -0.00049 0.00162 -0.00900 -0.00739 2.80536 R8 2.06684 -0.00018 0.00047 -0.00269 -0.00222 2.06462 R9 2.86729 0.00207 0.00133 0.00042 0.00176 2.86905 R10 2.68382 0.00182 0.00124 -0.00156 -0.00031 2.68351 R11 2.06191 -0.00007 0.00058 -0.00288 -0.00230 2.05961 R12 2.05982 -0.00021 0.00054 -0.00309 -0.00255 2.05727 R13 2.87554 0.00098 0.00118 -0.00233 -0.00115 2.87439 R14 2.05977 0.00011 0.00058 -0.00241 -0.00183 2.05794 R15 2.06141 -0.00009 0.00062 -0.00312 -0.00250 2.05891 R16 2.05859 -0.00001 0.00065 -0.00306 -0.00241 2.05618 R17 2.05420 -0.00045 0.00055 -0.00380 -0.00325 2.05096 R18 2.05693 -0.00023 0.00053 -0.00311 -0.00258 2.05435 R19 2.05851 0.00003 0.00058 -0.00264 -0.00205 2.05646 R20 2.46092 -0.00380 0.00181 -0.01421 -0.01240 2.44852 R21 2.72418 -0.00357 0.00253 -0.02110 -0.01857 2.70561 R22 1.81759 -0.00029 0.00117 -0.00595 -0.00478 1.81281 A1 1.89684 -0.00025 -0.00018 -0.00063 -0.00081 1.89603 A2 1.90379 -0.00023 -0.00025 0.00018 -0.00007 1.90373 A3 1.93503 0.00022 0.00025 0.00031 0.00055 1.93559 A4 1.90379 -0.00034 -0.00018 -0.00149 -0.00168 1.90211 A5 1.90900 0.00026 0.00023 0.00029 0.00052 1.90952 A6 1.91504 0.00032 0.00013 0.00129 0.00142 1.91645 A7 1.94924 -0.00014 0.00012 -0.00150 -0.00137 1.94787 A8 1.96180 -0.00078 -0.00009 -0.00580 -0.00588 1.95592 A9 1.89595 0.00009 -0.00025 -0.00091 -0.00116 1.89480 A10 2.01371 0.00093 0.00038 0.00514 0.00551 2.01922 A11 1.84233 -0.00001 -0.00005 0.00288 0.00283 1.84516 A12 1.78556 -0.00007 -0.00020 0.00072 0.00050 1.78606 A13 1.84683 -0.00077 -0.00031 -0.01212 -0.01241 1.83442 A14 2.00626 0.00076 0.00072 0.00465 0.00520 2.01147 A15 1.94962 0.00079 -0.00001 0.01314 0.01302 1.96264 A16 1.91554 -0.00049 -0.00029 -0.01215 -0.01245 1.90309 A17 1.75369 -0.00001 -0.00057 -0.00202 -0.00250 1.75119 A18 1.97002 -0.00047 0.00022 0.00513 0.00518 1.97520 A19 1.88304 -0.00005 0.00008 0.00038 0.00046 1.88350 A20 1.90625 -0.00004 0.00011 0.00113 0.00123 1.90749 A21 1.96029 0.00063 0.00043 0.00171 0.00213 1.96242 A22 1.86772 -0.00007 -0.00019 -0.00276 -0.00295 1.86477 A23 1.91986 -0.00028 -0.00034 -0.00041 -0.00075 1.91911 A24 1.92393 -0.00022 -0.00011 -0.00025 -0.00036 1.92358 A25 1.94207 0.00022 0.00027 -0.00035 -0.00008 1.94199 A26 1.93746 0.00007 0.00020 -0.00075 -0.00056 1.93690 A27 1.93161 0.00059 0.00002 0.00394 0.00396 1.93557 A28 1.88024 -0.00029 -0.00013 -0.00219 -0.00233 1.87791 A29 1.88594 -0.00037 -0.00017 -0.00086 -0.00104 1.88490 A30 1.88432 -0.00027 -0.00021 0.00007 -0.00015 1.88417 A31 1.91085 0.00071 0.00025 0.00371 0.00396 1.91481 A32 1.94412 0.00031 0.00025 0.00072 0.00096 1.94509 A33 1.91416 -0.00001 0.00011 -0.00138 -0.00127 1.91289 A34 1.89703 -0.00035 -0.00016 0.00017 0.00001 1.89704 A35 1.90343 -0.00036 -0.00021 -0.00128 -0.00149 1.90195 A36 1.89371 -0.00032 -0.00026 -0.00203 -0.00229 1.89143 A37 1.97147 0.00498 0.00078 0.01512 0.01590 1.98737 A38 1.89164 0.00829 0.00065 0.02818 0.02883 1.92047 A39 1.73432 0.00484 0.00023 0.02735 0.02758 1.76190 D1 0.89838 -0.00024 0.00003 -0.01051 -0.01048 0.88790 D2 -3.08950 0.00024 0.00059 -0.00984 -0.00924 -3.09874 D3 -1.12649 -0.00021 0.00017 -0.01261 -0.01244 -1.13893 D4 -1.19308 -0.00024 -0.00004 -0.01010 -0.01015 -1.20323 D5 1.10222 0.00024 0.00052 -0.00944 -0.00891 1.09331 D6 3.06523 -0.00020 0.00010 -0.01221 -0.01211 3.05312 D7 3.00240 -0.00018 -0.00004 -0.00924 -0.00928 2.99312 D8 -0.98548 0.00030 0.00053 -0.00857 -0.00804 -0.99352 D9 0.97753 -0.00015 0.00010 -0.01134 -0.01124 0.96629 D10 -1.13921 -0.00046 0.00104 -0.04261 -0.04155 -1.18075 D11 3.02727 0.00024 0.00120 -0.02145 -0.02023 3.00704 D12 0.75332 -0.00052 0.00022 -0.04551 -0.04535 0.70798 D13 2.87537 -0.00006 0.00070 -0.03756 -0.03683 2.83854 D14 0.75866 0.00065 0.00086 -0.01640 -0.01551 0.74315 D15 -1.51528 -0.00012 -0.00012 -0.04046 -0.04063 -1.55591 D16 0.91811 -0.00043 0.00078 -0.04277 -0.04197 0.87615 D17 -1.19860 0.00028 0.00094 -0.02161 -0.02065 -1.21924 D18 2.81065 -0.00049 -0.00004 -0.04567 -0.04577 2.76488 D19 -1.15487 0.00000 -0.00019 -0.00180 -0.00198 -1.15686 D20 3.02967 -0.00022 -0.00032 -0.00492 -0.00524 3.02444 D21 0.93299 -0.00001 -0.00023 -0.00193 -0.00216 0.93084 D22 1.10763 -0.00008 0.00025 -0.00475 -0.00450 1.10313 D23 -0.99101 -0.00031 0.00012 -0.00787 -0.00775 -0.99876 D24 -3.08769 -0.00010 0.00022 -0.00488 -0.00467 -3.09236 D25 3.09793 0.00028 0.00024 0.00145 0.00170 3.09963 D26 0.99929 0.00006 0.00011 -0.00166 -0.00155 0.99773 D27 -1.09740 0.00026 0.00021 0.00132 0.00153 -1.09587 D28 1.01379 0.00013 -0.00033 -0.02550 -0.02584 0.98795 D29 -1.07898 0.00025 -0.00032 -0.02486 -0.02518 -1.10416 D30 3.09116 -0.00076 -0.00064 -0.03216 -0.03280 3.05836 D31 0.83412 -0.00075 -0.00085 -0.00425 -0.00510 0.82903 D32 -1.19019 -0.00062 -0.00072 -0.00179 -0.00251 -1.19270 D33 2.95293 -0.00074 -0.00096 -0.00343 -0.00439 2.94855 D34 -1.24470 0.00009 -0.00071 0.01717 0.01645 -1.22825 D35 3.01417 0.00023 -0.00059 0.01962 0.01903 3.03320 D36 0.87411 0.00011 -0.00082 0.01799 0.01716 0.89127 D37 3.09810 0.00065 0.00004 0.02399 0.02403 3.12213 D38 1.07379 0.00078 0.00016 0.02645 0.02662 1.10040 D39 -1.06628 0.00067 -0.00007 0.02481 0.02474 -1.04153 D40 1.20662 0.00090 0.00057 0.02842 0.02904 1.23566 D41 -3.12467 0.00030 -0.00007 0.01837 0.01831 -3.10636 D42 -1.08593 -0.00047 -0.00064 0.00525 0.00456 -1.08136 D43 1.03365 -0.00005 0.00007 -0.00008 -0.00001 1.03364 D44 -1.06025 0.00011 -0.00008 0.00343 0.00335 -1.05690 D45 3.13083 0.00002 0.00004 0.00124 0.00128 3.13212 D46 3.13125 0.00011 0.00021 0.00125 0.00146 3.13271 D47 1.03735 0.00028 0.00006 0.00476 0.00482 1.04218 D48 -1.05475 0.00018 0.00019 0.00257 0.00276 -1.05199 D49 -1.09639 -0.00028 -0.00029 -0.00253 -0.00282 -1.09921 D50 3.09289 -0.00012 -0.00044 0.00098 0.00054 3.09343 D51 1.00079 -0.00021 -0.00032 -0.00121 -0.00153 0.99926 D52 2.10466 -0.00020 0.00725 -0.08462 -0.07737 2.02729 Item Value Threshold Converged? Maximum Force 0.008290 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.166126 0.001800 NO RMS Displacement 0.032115 0.001200 NO Predicted change in Energy=-4.428037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724733 -0.660884 -1.792668 2 6 0 1.707298 -1.126419 -0.810839 3 1 0 1.208745 -2.088482 -0.891565 4 1 0 2.730002 -1.284824 -0.474109 5 6 0 0.968190 -0.259042 0.184862 6 6 0 -0.417453 0.167457 -0.350403 7 1 0 -0.205593 0.839122 -1.185652 8 6 0 -1.305060 0.885956 0.650074 9 1 0 -0.707437 1.657848 1.134744 10 1 0 -1.608962 0.187475 1.427858 11 6 0 -2.528729 1.510339 -0.002923 12 1 0 -3.137402 0.757772 -0.502040 13 1 0 -2.238316 2.247856 -0.750452 14 1 0 -3.151177 2.009665 0.736781 15 6 0 0.979239 -0.855403 1.577635 16 1 0 0.406468 -1.777244 1.585663 17 1 0 0.549856 -0.172080 2.306005 18 1 0 2.003652 -1.072767 1.873562 19 8 0 1.731679 1.000135 0.372999 20 8 0 1.943362 1.654006 -0.725404 21 8 0 -1.082857 -0.885377 -1.032548 22 8 0 -1.504307 -1.885581 -0.098806 23 1 0 -2.457514 -1.832519 -0.192809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086746 0.000000 3 H 1.765295 1.086571 0.000000 4 H 1.771572 1.088302 1.770411 0.000000 5 C 2.155101 1.513290 2.136214 2.142534 0.000000 6 C 2.712054 2.529957 2.833132 3.468558 1.545450 7 H 2.518857 2.768210 3.264613 3.692581 2.112354 8 C 4.188000 3.906177 4.188454 4.717817 2.587491 9 H 4.456648 4.167540 4.670404 4.802469 2.717438 10 H 4.712221 4.211374 4.301067 4.961023 2.895882 11 C 5.099935 5.054616 5.264020 5.974044 3.923572 12 H 5.226726 5.207365 5.209788 6.212842 4.285048 13 H 5.025211 5.192038 5.541297 6.102489 4.176247 14 H 6.107737 5.986229 6.201229 6.848955 4.735064 15 C 3.457246 2.511639 2.769496 2.731159 1.515119 16 H 3.794365 2.803383 2.622437 3.143874 2.140726 17 H 4.291665 3.459068 3.785655 3.704087 2.163749 18 H 3.699823 2.701243 3.051144 2.466599 2.141503 19 O 2.729313 2.433989 3.378185 2.633491 1.484533 20 O 2.558431 2.791736 3.817524 3.052650 2.332230 21 O 2.917318 2.809310 2.592061 3.874184 2.466004 22 O 3.846525 3.376052 2.833777 4.293149 2.973102 23 H 4.628550 4.269216 3.741021 5.223928 3.788656 6 7 8 9 10 6 C 0.000000 7 H 1.092548 0.000000 8 C 1.518236 2.140306 0.000000 9 H 2.123915 2.511254 1.089897 0.000000 10 H 2.140632 3.037190 1.088659 1.749474 0.000000 11 C 2.526175 2.691903 1.521060 2.152474 2.154779 12 H 2.787398 3.011553 2.168242 3.064951 2.527028 13 H 2.793500 2.511154 2.164997 2.499133 3.063705 14 H 3.471160 3.707073 2.162959 2.500803 2.485235 15 C 2.591200 3.451231 3.018397 3.058996 2.794425 16 H 2.865145 3.860074 3.301104 3.639226 2.819039 17 H 2.847362 3.712802 2.702270 2.510234 2.358160 18 H 3.513677 4.230233 4.034984 3.918178 3.851993 19 O 2.415664 2.491654 3.051490 2.638585 3.596252 20 O 2.814943 2.343901 3.610275 3.238349 4.405254 21 O 1.420051 1.940858 2.453204 3.362452 2.735214 22 O 2.336561 3.208098 2.877835 3.835692 2.576667 23 H 2.861222 3.632431 3.070620 4.124055 2.725248 11 12 13 14 15 11 C 0.000000 12 H 1.089017 0.000000 13 H 1.089528 1.757958 0.000000 14 H 1.088086 1.761279 1.761225 0.000000 15 C 4.516717 4.886114 5.040126 5.096664 0.000000 16 H 4.684782 4.831545 5.352919 5.264800 1.085320 17 H 4.199925 4.727115 4.792904 4.573853 1.087116 18 H 5.544016 5.951874 5.992185 6.112768 1.088229 19 O 4.307285 4.953018 4.310431 4.999378 2.336737 20 O 4.532352 5.164039 4.223709 5.312138 3.539867 21 O 2.981632 2.683754 3.351390 3.973631 3.326589 22 O 3.548366 3.133195 4.248377 4.310838 3.168552 23 H 3.349004 2.695826 4.124133 4.013438 3.987543 16 17 18 19 20 16 H 0.000000 17 H 1.765220 0.000000 18 H 1.769229 1.764020 0.000000 19 O 3.307653 2.550942 2.573438 0.000000 20 O 4.413224 3.803405 3.767433 1.295703 0.000000 21 O 3.141424 3.784241 4.243481 3.667742 3.962425 22 O 2.549556 3.597052 4.105689 4.361372 4.980735 23 H 3.371708 4.247988 4.974849 5.088557 5.639790 21 22 23 21 O 0.000000 22 O 1.431747 0.000000 23 H 1.868669 0.959300 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.709691 -0.716579 -1.768225 2 6 0 1.693453 -1.156022 -0.774423 3 1 0 1.188259 -2.116529 -0.827736 4 1 0 2.716543 -1.312336 -0.437890 5 6 0 0.964361 -0.257866 0.201173 6 6 0 -0.420759 0.163646 -0.339370 7 1 0 -0.208116 0.811698 -1.192876 8 6 0 -1.299301 0.914093 0.645532 9 1 0 -0.694540 1.694456 1.107239 10 1 0 -1.604408 0.238339 1.442680 11 6 0 -2.521663 1.529243 -0.018581 12 1 0 -3.137411 0.767892 -0.495192 13 1 0 -2.229659 2.244905 -0.786456 14 1 0 -3.137620 2.051977 0.710307 15 6 0 0.977525 -0.817475 1.609097 16 1 0 0.398764 -1.734947 1.643754 17 1 0 0.555786 -0.112397 2.321012 18 1 0 2.001762 -1.033811 1.906384 19 8 0 1.736895 1.000703 0.352942 20 8 0 1.948106 1.624053 -0.763154 21 8 0 -1.095995 -0.902294 -0.990809 22 8 0 -1.519950 -1.874778 -0.029332 23 1 0 -2.473186 -1.817852 -0.120740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6317347 1.0797174 0.8571387 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.7477748125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.7312818360 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.008941 -0.002160 0.006612 Ang= 1.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -537.182540223 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000079715 -0.000014022 -0.000708926 2 6 -0.000174309 -0.000394474 -0.000535006 3 1 -0.000212136 -0.000694306 -0.000210050 4 1 0.000719965 -0.000071046 0.000180874 5 6 0.000494285 0.000156444 0.000570215 6 6 -0.000260217 0.000163899 -0.001101021 7 1 0.000208923 0.000402019 -0.000806888 8 6 -0.000085100 -0.000528033 -0.000001818 9 1 0.000484478 0.000497493 0.000432617 10 1 -0.000213594 -0.000550237 0.001090437 11 6 0.000021628 -0.000018193 0.000208310 12 1 -0.000607729 -0.000335258 -0.000497473 13 1 0.000061951 0.000503526 -0.000652788 14 1 -0.000474036 0.000359865 0.000487750 15 6 -0.000363179 0.000311640 -0.000183739 16 1 -0.000863553 -0.001027152 -0.000113534 17 1 -0.000269020 0.000441345 0.000701898 18 1 0.000577575 -0.000345567 0.000336226 19 8 -0.000370680 -0.000309854 0.001535188 20 8 0.000046461 0.000960826 -0.001324613 21 8 0.000027466 -0.000844949 0.000344603 22 8 0.003589601 0.001033262 0.000172654 23 1 -0.002418496 0.000302772 0.000075086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003589601 RMS 0.000750291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847128 RMS 0.000677960 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.64D-04 DEPred=-4.43D-04 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0685D-01 Trust test= 5.96D-01 RLast= 1.69D-01 DXMaxT set to 5.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00317 0.00321 0.00345 0.00370 Eigenvalues --- 0.00421 0.00428 0.01299 0.03482 0.03541 Eigenvalues --- 0.03941 0.04590 0.04827 0.05465 0.05498 Eigenvalues --- 0.05620 0.05664 0.05786 0.05814 0.06408 Eigenvalues --- 0.07031 0.07817 0.08291 0.12159 0.14825 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.16072 0.16347 Eigenvalues --- 0.17174 0.18659 0.20972 0.21932 0.24005 Eigenvalues --- 0.26833 0.27512 0.29162 0.29472 0.29774 Eigenvalues --- 0.30595 0.32548 0.33878 0.34013 0.34052 Eigenvalues --- 0.34138 0.34149 0.34196 0.34214 0.34305 Eigenvalues --- 0.34404 0.34436 0.34466 0.36191 0.36967 Eigenvalues --- 0.43834 0.54049 0.59359 RFO step: Lambda=-2.48769148D-04 EMin= 2.52206601D-03 Quartic linear search produced a step of -0.27668. Iteration 1 RMS(Cart)= 0.04637746 RMS(Int)= 0.00128320 Iteration 2 RMS(Cart)= 0.00136503 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05365 0.00064 0.00059 0.00003 0.00062 2.05428 R2 2.05332 0.00073 0.00064 0.00011 0.00076 2.05408 R3 2.05659 0.00074 0.00056 0.00033 0.00089 2.05748 R4 2.85970 0.00171 0.00003 0.00388 0.00391 2.86361 R5 2.92048 0.00006 -0.00184 0.00389 0.00205 2.92253 R6 2.86316 0.00092 -0.00052 0.00316 0.00265 2.86581 R7 2.80536 0.00041 0.00204 -0.00341 -0.00137 2.80399 R8 2.06462 0.00090 0.00061 0.00057 0.00118 2.06580 R9 2.86905 0.00114 -0.00049 0.00366 0.00317 2.87222 R10 2.68351 -0.00121 0.00009 -0.00232 -0.00223 2.68127 R11 2.05961 0.00081 0.00064 0.00031 0.00095 2.06056 R12 2.05727 0.00119 0.00071 0.00094 0.00165 2.05892 R13 2.87439 0.00121 0.00032 0.00218 0.00250 2.87688 R14 2.05794 0.00080 0.00051 0.00056 0.00106 2.05901 R15 2.05891 0.00081 0.00069 0.00019 0.00088 2.05979 R16 2.05618 0.00077 0.00067 0.00015 0.00082 2.05701 R17 2.05096 0.00133 0.00090 0.00080 0.00169 2.05265 R18 2.05435 0.00085 0.00071 0.00023 0.00094 2.05529 R19 2.05646 0.00070 0.00057 0.00023 0.00080 2.05725 R20 2.44852 0.00161 0.00343 -0.00539 -0.00196 2.44656 R21 2.70561 -0.00112 0.00514 -0.01294 -0.00781 2.69780 R22 1.81281 0.00241 0.00132 0.00039 0.00172 1.81453 A1 1.89603 -0.00030 0.00022 -0.00170 -0.00148 1.89455 A2 1.90373 -0.00016 0.00002 -0.00069 -0.00067 1.90305 A3 1.93559 0.00040 -0.00015 0.00207 0.00192 1.93750 A4 1.90211 -0.00009 0.00046 -0.00141 -0.00095 1.90116 A5 1.90952 0.00022 -0.00014 0.00122 0.00108 1.91059 A6 1.91645 -0.00008 -0.00039 0.00043 0.00003 1.91649 A7 1.94787 0.00023 0.00038 -0.00144 -0.00108 1.94679 A8 1.95592 0.00018 0.00163 -0.00315 -0.00154 1.95438 A9 1.89480 0.00017 0.00032 0.00383 0.00416 1.89895 A10 2.01922 -0.00074 -0.00153 -0.00278 -0.00431 2.01491 A11 1.84516 -0.00012 -0.00078 0.00130 0.00052 1.84568 A12 1.78606 0.00034 -0.00014 0.00362 0.00349 1.78955 A13 1.83442 0.00055 0.00343 0.00061 0.00405 1.83847 A14 2.01147 -0.00013 -0.00144 -0.00103 -0.00245 2.00901 A15 1.96264 -0.00106 -0.00360 -0.00175 -0.00535 1.95729 A16 1.90309 0.00000 0.00344 -0.00152 0.00193 1.90502 A17 1.75119 0.00038 0.00069 0.00533 0.00601 1.75721 A18 1.97520 0.00041 -0.00143 -0.00063 -0.00205 1.97315 A19 1.88350 -0.00017 -0.00013 -0.00102 -0.00115 1.88236 A20 1.90749 0.00005 -0.00034 0.00203 0.00169 1.90917 A21 1.96242 0.00028 -0.00059 0.00254 0.00194 1.96436 A22 1.86477 -0.00007 0.00082 -0.00341 -0.00259 1.86217 A23 1.91911 -0.00003 0.00021 -0.00088 -0.00067 1.91844 A24 1.92358 -0.00007 0.00010 0.00042 0.00051 1.92409 A25 1.94199 0.00037 0.00002 0.00160 0.00162 1.94361 A26 1.93690 0.00014 0.00015 0.00022 0.00038 1.93728 A27 1.93557 -0.00002 -0.00110 0.00219 0.00109 1.93666 A28 1.87791 -0.00028 0.00064 -0.00260 -0.00196 1.87595 A29 1.88490 -0.00016 0.00029 -0.00118 -0.00089 1.88401 A30 1.88417 -0.00007 0.00004 -0.00046 -0.00042 1.88375 A31 1.91481 -0.00036 -0.00110 0.00028 -0.00082 1.91399 A32 1.94509 0.00024 -0.00027 0.00166 0.00139 1.94648 A33 1.91289 0.00036 0.00035 0.00113 0.00149 1.91437 A34 1.89704 -0.00002 0.00000 -0.00070 -0.00070 1.89634 A35 1.90195 -0.00002 0.00041 -0.00110 -0.00069 1.90125 A36 1.89143 -0.00019 0.00063 -0.00136 -0.00073 1.89070 A37 1.98737 0.00005 -0.00440 0.00921 0.00481 1.99218 A38 1.92047 -0.00385 -0.00798 0.00576 -0.00222 1.91825 A39 1.76190 0.00017 -0.00763 0.01648 0.00885 1.77075 D1 0.88790 0.00023 0.00290 -0.00557 -0.00267 0.88524 D2 -3.09874 -0.00046 0.00256 -0.01354 -0.01098 -3.10973 D3 -1.13893 0.00015 0.00344 -0.00865 -0.00521 -1.14414 D4 -1.20323 0.00021 0.00281 -0.00554 -0.00273 -1.20596 D5 1.09331 -0.00047 0.00247 -0.01351 -0.01105 1.08226 D6 3.05312 0.00013 0.00335 -0.00862 -0.00527 3.04785 D7 2.99312 0.00023 0.00257 -0.00482 -0.00225 2.99088 D8 -0.99352 -0.00045 0.00222 -0.01279 -0.01056 -1.00409 D9 0.96629 0.00015 0.00311 -0.00790 -0.00479 0.96150 D10 -1.18075 0.00004 0.01150 0.03313 0.04462 -1.13613 D11 3.00704 -0.00026 0.00560 0.03521 0.04081 3.04785 D12 0.70798 0.00032 0.01255 0.03891 0.05146 0.75944 D13 2.83854 0.00026 0.01019 0.04157 0.05176 2.89030 D14 0.74315 -0.00005 0.00429 0.04365 0.04794 0.79109 D15 -1.55591 0.00054 0.01124 0.04735 0.05859 -1.49732 D16 0.87615 0.00029 0.01161 0.03774 0.04935 0.92549 D17 -1.21924 -0.00002 0.00571 0.03982 0.04553 -1.17372 D18 2.76488 0.00057 0.01266 0.04351 0.05618 2.82106 D19 -1.15686 0.00012 0.00055 -0.00811 -0.00757 -1.16442 D20 3.02444 0.00024 0.00145 -0.00849 -0.00705 3.01739 D21 0.93084 0.00009 0.00060 -0.00860 -0.00800 0.92283 D22 1.10313 -0.00007 0.00125 -0.01577 -0.01452 1.08862 D23 -0.99876 0.00004 0.00215 -0.01615 -0.01399 -1.01275 D24 -3.09236 -0.00011 0.00129 -0.01625 -0.01495 -3.10731 D25 3.09963 -0.00035 -0.00047 -0.01321 -0.01369 3.08594 D26 0.99773 -0.00023 0.00043 -0.01359 -0.01316 0.98457 D27 -1.09587 -0.00038 -0.00042 -0.01370 -0.01412 -1.10999 D28 0.98795 0.00014 0.00715 0.03111 0.03825 1.02620 D29 -1.10416 -0.00014 0.00697 0.03011 0.03708 -1.06708 D30 3.05836 0.00059 0.00907 0.03099 0.04007 3.09844 D31 0.82903 0.00059 0.00141 0.00880 0.01021 0.83923 D32 -1.19270 0.00075 0.00070 0.01232 0.01302 -1.17969 D33 2.94855 0.00062 0.00121 0.00861 0.00982 2.95837 D34 -1.22825 -0.00002 -0.00455 0.00977 0.00522 -1.22303 D35 3.03320 0.00013 -0.00527 0.01329 0.00803 3.04123 D36 0.89127 0.00000 -0.00475 0.00958 0.00483 0.89610 D37 3.12213 -0.00069 -0.00665 0.00454 -0.00210 3.12002 D38 1.10040 -0.00054 -0.00736 0.00807 0.00070 1.10110 D39 -1.04153 -0.00067 -0.00685 0.00435 -0.00250 -1.04403 D40 1.23566 -0.00082 -0.00803 -0.01498 -0.02302 1.21264 D41 -3.10636 -0.00038 -0.00507 -0.01217 -0.01724 -3.12360 D42 -1.08136 0.00000 -0.00126 -0.01118 -0.01244 -1.09381 D43 1.03364 0.00008 0.00000 0.00246 0.00247 1.03611 D44 -1.05690 0.00009 -0.00093 0.00454 0.00361 -1.05329 D45 3.13212 0.00011 -0.00036 0.00352 0.00316 3.13528 D46 3.13271 0.00002 -0.00040 0.00224 0.00184 3.13455 D47 1.04218 0.00004 -0.00133 0.00432 0.00298 1.04516 D48 -1.05199 0.00005 -0.00076 0.00330 0.00254 -1.04946 D49 -1.09921 -0.00012 0.00078 -0.00221 -0.00143 -1.10064 D50 3.09343 -0.00011 -0.00015 -0.00014 -0.00029 3.09315 D51 0.99926 -0.00010 0.00042 -0.00115 -0.00073 0.99853 D52 2.02729 -0.00061 0.02141 -0.13110 -0.10969 1.91760 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.281458 0.001800 NO RMS Displacement 0.046575 0.001200 NO Predicted change in Energy=-1.668538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.745728 -0.627493 -1.798658 2 6 0 1.723994 -1.109126 -0.824342 3 1 0 1.236213 -2.075074 -0.926903 4 1 0 2.745834 -1.264053 -0.481899 5 6 0 0.967541 -0.265639 0.181947 6 6 0 -0.417058 0.159562 -0.360142 7 1 0 -0.206299 0.812634 -1.211085 8 6 0 -1.297872 0.901575 0.631688 9 1 0 -0.695358 1.684416 1.093326 10 1 0 -1.594304 0.222649 1.430605 11 6 0 -2.528462 1.512827 -0.023798 12 1 0 -3.144774 0.750488 -0.499385 13 1 0 -2.245088 2.231498 -0.792756 14 1 0 -3.143174 2.031631 0.709584 15 6 0 0.961680 -0.896498 1.561011 16 1 0 0.384542 -1.816456 1.539661 17 1 0 0.527010 -0.230314 2.302742 18 1 0 1.981887 -1.126465 1.863422 19 8 0 1.716194 0.995376 0.407885 20 8 0 1.899317 1.701416 -0.661756 21 8 0 -1.088653 -0.908881 -1.008662 22 8 0 -1.483359 -1.889021 -0.048651 23 1 0 -2.437121 -1.778045 -0.043868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087076 0.000000 3 H 1.764951 1.086971 0.000000 4 H 1.771800 1.088773 1.770520 0.000000 5 C 2.158543 1.515358 2.139109 2.144726 0.000000 6 C 2.714116 2.531631 2.836921 3.470647 1.546535 7 H 2.495920 2.751139 3.240442 3.682314 2.116864 8 C 4.184272 3.910833 4.208472 4.720337 2.587808 9 H 4.434793 4.163483 4.684662 4.797562 2.720029 10 H 4.722996 4.227235 4.341567 4.970388 2.891474 11 C 5.099000 5.059535 5.278391 5.978221 3.927762 12 H 5.244421 5.221941 5.230643 6.225588 4.290439 13 H 5.011215 5.187907 5.539316 6.101214 4.184104 14 H 6.104390 5.992212 6.222712 6.852852 4.738547 15 C 3.460414 2.513213 2.766609 2.737112 1.516520 16 H 3.796161 2.807661 2.622245 3.157144 2.142033 17 H 4.297034 3.461753 3.786386 3.707563 2.166353 18 H 3.703454 2.700163 3.040033 2.470440 2.144126 19 O 2.739235 2.438724 3.382263 2.637592 1.483809 20 O 2.596142 2.820695 3.843421 3.089166 2.334384 21 O 2.955840 2.825784 2.602248 3.886762 2.461553 22 O 3.883424 3.390730 2.863917 4.297019 2.948806 23 H 4.679667 4.286195 3.789639 5.226766 3.732303 6 7 8 9 10 6 C 0.000000 7 H 1.093173 0.000000 8 C 1.519916 2.143654 0.000000 9 H 2.124900 2.511869 1.090399 0.000000 10 H 2.143983 3.041901 1.089532 1.748892 0.000000 11 C 2.530313 2.700437 1.522381 2.153527 2.156965 12 H 2.794462 3.024072 2.170991 3.067342 2.531290 13 H 2.796742 2.518895 2.166784 2.501652 3.066321 14 H 3.475725 3.714855 2.165233 2.501923 2.488229 15 C 2.589789 3.459743 3.033526 3.102518 2.793305 16 H 2.855952 3.850690 3.323044 3.690732 2.843532 17 H 2.852055 3.737975 2.720990 2.573531 2.337899 18 H 3.514689 4.242742 4.048078 3.957492 3.846633 19 O 2.416447 2.520007 3.023818 2.600036 3.549994 20 O 2.798907 2.350599 3.540446 3.132561 4.332449 21 O 1.418869 1.945029 2.451994 3.361283 2.736068 22 O 2.330390 3.206412 2.878315 3.833342 2.580632 23 H 2.816913 3.612559 2.989085 4.039255 2.624345 11 12 13 14 15 11 C 0.000000 12 H 1.089579 0.000000 13 H 1.089993 1.757524 0.000000 14 H 1.088520 1.761515 1.761683 0.000000 15 C 4.527423 4.880651 5.060428 5.113579 0.000000 16 H 4.691921 4.816947 5.361068 5.285980 1.086216 17 H 4.217492 4.721852 4.829819 4.596172 1.087614 18 H 5.556142 5.948820 6.016520 6.129532 1.088651 19 O 4.297815 4.950971 4.319871 4.977780 2.340551 20 O 4.477476 5.135512 4.180220 5.236060 3.545281 21 O 2.984574 2.690819 3.353496 3.977441 3.287436 22 O 3.558852 3.151265 4.255890 4.324514 3.091007 23 H 3.292200 2.664911 4.083398 3.947129 3.860648 16 17 18 19 20 16 H 0.000000 17 H 1.765909 0.000000 18 H 1.769864 1.764301 0.000000 19 O 3.310682 2.550874 2.586772 0.000000 20 O 4.417715 3.795136 3.792130 1.294665 0.000000 21 O 3.080251 3.746494 4.210039 3.674230 3.982708 22 O 2.452969 3.510263 4.030564 4.331895 4.970879 23 H 3.235865 4.085109 4.856948 5.014575 5.594026 21 22 23 21 O 0.000000 22 O 1.427617 0.000000 23 H 1.872068 0.960208 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.733016 -0.645092 -1.800637 2 6 0 1.718439 -1.115979 -0.820950 3 1 0 1.229951 -2.082973 -0.909302 4 1 0 2.742767 -1.267179 -0.484321 5 6 0 0.969354 -0.261439 0.181518 6 6 0 -0.419195 0.157841 -0.355053 7 1 0 -0.214700 0.801504 -1.214649 8 6 0 -1.292740 0.910761 0.634985 9 1 0 -0.686885 1.698603 1.083556 10 1 0 -1.583287 0.240678 1.443471 11 6 0 -2.528122 1.514825 -0.018149 12 1 0 -3.147877 0.747331 -0.480792 13 1 0 -2.250414 2.224981 -0.797021 14 1 0 -3.137458 2.041694 0.713968 15 6 0 0.973620 -0.877091 1.567443 16 1 0 0.396372 -1.797200 1.560444 17 1 0 0.544377 -0.202767 2.304968 18 1 0 1.996024 -1.103766 1.864880 19 8 0 1.719601 1.001950 0.388079 20 8 0 1.894857 1.696173 -0.690576 21 8 0 -1.095490 -0.917638 -0.986843 22 8 0 -1.483118 -1.887141 -0.013242 23 1 0 -2.436822 -1.776073 -0.002689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6229489 1.0956786 0.8575445 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.3479778213 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 618.3314129835 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009041 -0.000206 -0.005446 Ang= -1.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -537.182636047 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000074688 0.000273971 -0.000575880 2 6 -0.000042569 0.000346818 -0.000022677 3 1 -0.000233633 -0.000395772 -0.000045121 4 1 0.000411805 -0.000036500 0.000114170 5 6 -0.000631710 0.000188934 0.000182198 6 6 0.000494885 0.000498435 -0.000116165 7 1 -0.000086499 0.000164939 -0.000202131 8 6 0.000165937 0.000017485 0.000036767 9 1 0.000127009 0.000186876 0.000315692 10 1 -0.000141946 -0.000289189 0.000638851 11 6 0.000206898 -0.000231443 -0.000008741 12 1 -0.000403137 -0.000268186 -0.000363229 13 1 0.000092733 0.000278228 -0.000369020 14 1 -0.000174435 0.000195983 0.000395427 15 6 0.000171496 0.000027071 -0.000044822 16 1 -0.000130814 -0.000120002 -0.000124862 17 1 -0.000185339 0.000415067 0.000330319 18 1 0.000506668 -0.000020753 0.000200606 19 8 0.000053323 -0.001280546 0.003007164 20 8 0.000223226 0.000741696 -0.002668851 21 8 -0.000079132 -0.000436964 -0.000866560 22 8 0.001435837 -0.000489964 0.000329279 23 1 -0.001855292 0.000233816 -0.000142414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007164 RMS 0.000654533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002641600 RMS 0.000441473 Search for a local minimum. Step number 4 out of a maximum of 123 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= -9.58D-05 DEPred=-1.67D-04 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.5241D-01 6.1934D-01 Trust test= 5.74D-01 RLast= 2.06D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00313 0.00322 0.00359 0.00421 Eigenvalues --- 0.00428 0.00485 0.01432 0.03518 0.03611 Eigenvalues --- 0.03960 0.04594 0.04813 0.05450 0.05492 Eigenvalues --- 0.05609 0.05651 0.05784 0.05807 0.06404 Eigenvalues --- 0.07167 0.07815 0.08317 0.12167 0.14351 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16042 0.16073 0.16399 Eigenvalues --- 0.17301 0.18591 0.20924 0.21981 0.25227 Eigenvalues --- 0.26909 0.27425 0.29159 0.29409 0.29769 Eigenvalues --- 0.30377 0.33049 0.33891 0.34013 0.34065 Eigenvalues --- 0.34138 0.34150 0.34194 0.34217 0.34305 Eigenvalues --- 0.34402 0.34449 0.34637 0.35374 0.36221 Eigenvalues --- 0.44151 0.53548 0.61404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.87690020D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67694 0.32306 Iteration 1 RMS(Cart)= 0.02451517 RMS(Int)= 0.00020802 Iteration 2 RMS(Cart)= 0.00027107 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05428 0.00064 -0.00020 0.00161 0.00141 2.05569 R2 2.05408 0.00046 -0.00024 0.00140 0.00116 2.05524 R3 2.05748 0.00043 -0.00029 0.00141 0.00112 2.05860 R4 2.86361 0.00035 -0.00126 0.00276 0.00149 2.86510 R5 2.92253 0.00028 -0.00066 0.00129 0.00063 2.92316 R6 2.86581 0.00020 -0.00086 0.00172 0.00086 2.86667 R7 2.80399 -0.00027 0.00044 -0.00007 0.00037 2.80437 R8 2.06580 0.00024 -0.00038 0.00124 0.00086 2.06666 R9 2.87222 0.00044 -0.00103 0.00245 0.00143 2.87365 R10 2.68127 0.00107 0.00072 0.00070 0.00142 2.68270 R11 2.06056 0.00034 -0.00031 0.00132 0.00101 2.06157 R12 2.05892 0.00069 -0.00053 0.00221 0.00168 2.06060 R13 2.87688 0.00036 -0.00081 0.00222 0.00142 2.87830 R14 2.05901 0.00058 -0.00034 0.00171 0.00137 2.06037 R15 2.05979 0.00047 -0.00028 0.00152 0.00124 2.06102 R16 2.05701 0.00046 -0.00027 0.00148 0.00121 2.05822 R17 2.05265 0.00017 -0.00055 0.00148 0.00093 2.05358 R18 2.05529 0.00055 -0.00030 0.00166 0.00136 2.05665 R19 2.05725 0.00054 -0.00026 0.00154 0.00128 2.05853 R20 2.44656 0.00264 0.00063 0.00292 0.00356 2.45012 R21 2.69780 0.00042 0.00252 -0.00080 0.00172 2.69952 R22 1.81453 0.00187 -0.00055 0.00343 0.00287 1.81740 A1 1.89455 0.00000 0.00048 -0.00062 -0.00014 1.89441 A2 1.90305 -0.00005 0.00022 -0.00060 -0.00039 1.90267 A3 1.93750 0.00006 -0.00062 0.00108 0.00046 1.93797 A4 1.90116 0.00002 0.00031 -0.00022 0.00008 1.90125 A5 1.91059 -0.00003 -0.00035 0.00045 0.00010 1.91069 A6 1.91649 0.00000 -0.00001 -0.00011 -0.00012 1.91636 A7 1.94679 -0.00033 0.00035 -0.00119 -0.00084 1.94595 A8 1.95438 0.00036 0.00050 0.00131 0.00181 1.95619 A9 1.89895 -0.00028 -0.00134 -0.00058 -0.00192 1.89703 A10 2.01491 0.00014 0.00139 -0.00081 0.00058 2.01549 A11 1.84568 0.00026 -0.00017 0.00051 0.00034 1.84602 A12 1.78955 -0.00017 -0.00113 0.00089 -0.00024 1.78931 A13 1.83847 0.00000 -0.00131 0.00269 0.00138 1.83985 A14 2.00901 -0.00032 0.00079 -0.00194 -0.00114 2.00787 A15 1.95729 0.00034 0.00173 -0.00256 -0.00082 1.95647 A16 1.90502 0.00022 -0.00062 0.00274 0.00211 1.90713 A17 1.75721 -0.00021 -0.00194 0.00141 -0.00053 1.75667 A18 1.97315 -0.00001 0.00066 -0.00123 -0.00056 1.97259 A19 1.88236 0.00014 0.00037 0.00001 0.00038 1.88274 A20 1.90917 0.00014 -0.00054 0.00126 0.00071 1.90989 A21 1.96436 -0.00028 -0.00063 0.00030 -0.00033 1.96404 A22 1.86217 -0.00014 0.00084 -0.00194 -0.00111 1.86107 A23 1.91844 0.00008 0.00022 -0.00010 0.00011 1.91855 A24 1.92409 0.00007 -0.00017 0.00035 0.00019 1.92428 A25 1.94361 0.00028 -0.00052 0.00189 0.00136 1.94498 A26 1.93728 0.00002 -0.00012 0.00027 0.00015 1.93742 A27 1.93666 -0.00022 -0.00035 -0.00060 -0.00095 1.93571 A28 1.87595 -0.00015 0.00063 -0.00119 -0.00056 1.87539 A29 1.88401 -0.00001 0.00029 -0.00025 0.00003 1.88405 A30 1.88375 0.00007 0.00014 -0.00020 -0.00006 1.88369 A31 1.91399 -0.00015 0.00026 -0.00111 -0.00084 1.91315 A32 1.94648 -0.00011 -0.00045 0.00015 -0.00031 1.94617 A33 1.91437 0.00006 -0.00048 0.00107 0.00059 1.91496 A34 1.89634 0.00012 0.00023 -0.00002 0.00021 1.89655 A35 1.90125 0.00009 0.00022 0.00031 0.00053 1.90179 A36 1.89070 -0.00001 0.00024 -0.00039 -0.00015 1.89054 A37 1.99218 -0.00199 -0.00155 -0.00329 -0.00484 1.98734 A38 1.91825 0.00058 0.00072 -0.00217 -0.00145 1.91680 A39 1.77075 -0.00021 -0.00286 0.00109 -0.00177 1.76898 D1 0.88524 -0.00006 0.00086 -0.00176 -0.00089 0.88434 D2 -3.10973 0.00014 0.00355 -0.00278 0.00077 -3.10896 D3 -1.14414 -0.00002 0.00168 -0.00134 0.00034 -1.14380 D4 -1.20596 -0.00008 0.00088 -0.00195 -0.00107 -1.20703 D5 1.08226 0.00013 0.00357 -0.00298 0.00059 1.08285 D6 3.04785 -0.00004 0.00170 -0.00154 0.00016 3.04801 D7 2.99088 -0.00009 0.00073 -0.00188 -0.00116 2.98972 D8 -1.00409 0.00012 0.00341 -0.00291 0.00050 -1.00358 D9 0.96150 -0.00005 0.00155 -0.00147 0.00007 0.96157 D10 -1.13613 0.00012 -0.01442 -0.01405 -0.02847 -1.16459 D11 3.04785 0.00003 -0.01318 -0.01822 -0.03141 3.01644 D12 0.75944 0.00003 -0.01663 -0.01209 -0.02872 0.73072 D13 2.89030 -0.00019 -0.01672 -0.01407 -0.03079 2.85951 D14 0.79109 -0.00029 -0.01549 -0.01824 -0.03373 0.75736 D15 -1.49732 -0.00029 -0.01893 -0.01212 -0.03104 -1.52836 D16 0.92549 -0.00023 -0.01594 -0.01507 -0.03101 0.89448 D17 -1.17372 -0.00032 -0.01471 -0.01924 -0.03395 -1.20767 D18 2.82106 -0.00033 -0.01815 -0.01312 -0.03126 2.78980 D19 -1.16442 -0.00010 0.00244 -0.00466 -0.00221 -1.16664 D20 3.01739 -0.00008 0.00228 -0.00399 -0.00172 3.01567 D21 0.92283 -0.00004 0.00259 -0.00431 -0.00172 0.92111 D22 1.08862 -0.00012 0.00469 -0.00586 -0.00117 1.08744 D23 -1.01275 -0.00010 0.00452 -0.00520 -0.00068 -1.01343 D24 -3.10731 -0.00006 0.00483 -0.00551 -0.00068 -3.10799 D25 3.08594 0.00016 0.00442 -0.00507 -0.00065 3.08530 D26 0.98457 0.00018 0.00425 -0.00440 -0.00015 0.98442 D27 -1.10999 0.00022 0.00456 -0.00471 -0.00015 -1.11014 D28 1.02620 -0.00041 -0.01236 -0.01978 -0.03213 0.99407 D29 -1.06708 -0.00002 -0.01198 -0.01836 -0.03033 -1.09742 D30 3.09844 -0.00021 -0.01295 -0.01808 -0.03103 3.06741 D31 0.83923 -0.00008 -0.00330 0.00648 0.00318 0.84241 D32 -1.17969 -0.00006 -0.00420 0.00811 0.00391 -1.17578 D33 2.95837 -0.00006 -0.00317 0.00654 0.00337 2.96174 D34 -1.22303 -0.00004 -0.00169 0.00232 0.00064 -1.22240 D35 3.04123 -0.00002 -0.00259 0.00396 0.00136 3.04259 D36 0.89610 -0.00002 -0.00156 0.00239 0.00083 0.89693 D37 3.12002 0.00009 0.00068 -0.00035 0.00033 3.12036 D38 1.10110 0.00011 -0.00023 0.00129 0.00106 1.10216 D39 -1.04403 0.00011 0.00081 -0.00028 0.00053 -1.04350 D40 1.21264 0.00025 0.00744 0.00051 0.00795 1.22059 D41 -3.12360 0.00026 0.00557 0.00337 0.00894 -3.11466 D42 -1.09381 0.00040 0.00402 0.00685 0.01087 -1.08294 D43 1.03611 -0.00001 -0.00080 0.00080 0.00000 1.03611 D44 -1.05329 -0.00003 -0.00117 0.00087 -0.00029 -1.05358 D45 3.13528 0.00002 -0.00102 0.00134 0.00032 3.13560 D46 3.13455 0.00003 -0.00059 0.00094 0.00035 3.13490 D47 1.04516 0.00002 -0.00096 0.00101 0.00005 1.04521 D48 -1.04946 0.00007 -0.00082 0.00148 0.00066 -1.04880 D49 -1.10064 -0.00005 0.00046 -0.00129 -0.00083 -1.10147 D50 3.09315 -0.00006 0.00009 -0.00122 -0.00112 3.09202 D51 0.99853 -0.00002 0.00024 -0.00075 -0.00051 0.99802 D52 1.91760 0.00018 0.03544 -0.03372 0.00172 1.91931 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.087660 0.001800 NO RMS Displacement 0.024517 0.001200 NO Predicted change in Energy=-5.827337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.738683 -0.648339 -1.798850 2 6 0 1.717146 -1.119474 -0.818581 3 1 0 1.222635 -2.083887 -0.909171 4 1 0 2.739827 -1.277237 -0.478064 5 6 0 0.969506 -0.260082 0.182012 6 6 0 -0.413839 0.168912 -0.361239 7 1 0 -0.202035 0.835838 -1.201696 8 6 0 -1.303153 0.889780 0.639717 9 1 0 -0.707088 1.669083 1.116720 10 1 0 -1.598437 0.196383 1.427771 11 6 0 -2.535609 1.504156 -0.011066 12 1 0 -3.146724 0.746289 -0.501917 13 1 0 -2.253755 2.237441 -0.767612 14 1 0 -3.155858 2.007684 0.729219 15 6 0 0.964100 -0.873874 1.569255 16 1 0 0.378744 -1.789419 1.560818 17 1 0 0.537342 -0.194399 2.304553 18 1 0 1.984058 -1.108578 1.871310 19 8 0 1.728987 0.997817 0.389745 20 8 0 1.942272 1.667819 -0.699586 21 8 0 -1.077755 -0.892961 -1.029794 22 8 0 -1.482667 -1.883380 -0.083325 23 1 0 -2.437963 -1.772564 -0.090255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087823 0.000000 3 H 1.765965 1.087585 0.000000 4 H 1.772647 1.089366 1.771555 0.000000 5 C 2.160137 1.516148 2.140332 2.145773 0.000000 6 C 2.714402 2.531836 2.837848 3.471398 1.546868 7 H 2.515107 2.766455 3.261909 3.693681 2.118536 8 C 4.191084 3.909723 4.197780 4.721344 2.587789 9 H 4.455647 4.171132 4.681116 4.806804 2.721456 10 H 4.718157 4.215526 4.315017 4.962287 2.890433 11 C 5.108716 5.061762 5.273049 5.982012 3.928823 12 H 5.243494 5.219059 5.221786 6.224685 4.292306 13 H 5.032965 5.199954 5.547901 6.113318 4.186743 14 H 6.115728 5.993410 6.212607 6.856190 4.739285 15 C 3.463376 2.515782 2.770121 2.739968 1.516975 16 H 3.799850 2.810993 2.626729 3.161342 2.142190 17 H 4.299674 3.464342 3.790490 3.710315 2.167086 18 H 3.707034 2.703122 3.043364 2.473699 2.145458 19 O 2.738589 2.437849 3.382377 2.636429 1.484006 20 O 2.571851 2.798900 3.825847 3.059171 2.332443 21 O 2.929780 2.812008 2.593193 3.876340 2.461765 22 O 3.852979 3.370898 2.835645 4.284003 2.952736 23 H 4.650544 4.268714 3.763978 5.215866 3.737991 6 7 8 9 10 6 C 0.000000 7 H 1.093627 0.000000 8 C 1.520672 2.146200 0.000000 9 H 2.126234 2.514841 1.090935 0.000000 10 H 2.145829 3.045149 1.090421 1.749314 0.000000 11 C 2.531286 2.703668 1.523131 2.154668 2.158429 12 H 2.796751 3.028020 2.173171 3.069748 2.534420 13 H 2.798078 2.522395 2.168043 2.503181 3.068398 14 H 3.476902 3.718431 2.165695 2.502255 2.488844 15 C 2.590931 3.458490 3.019098 3.076408 2.780659 16 H 2.856142 3.854966 3.294740 3.652053 2.805416 17 H 2.853627 3.728518 2.708236 2.536162 2.341583 18 H 3.516555 4.243008 4.039308 3.940441 3.838479 19 O 2.417181 2.507542 3.044344 2.629364 3.576527 20 O 2.812910 2.354221 3.596090 3.212176 4.384904 21 O 1.419622 1.945555 2.452802 3.362884 2.738139 22 O 2.330564 3.207011 2.871485 3.829050 2.573369 23 H 2.817772 3.610878 2.984749 4.037035 2.624112 11 12 13 14 15 11 C 0.000000 12 H 1.090301 0.000000 13 H 1.090647 1.758273 0.000000 14 H 1.089161 1.762639 1.762692 0.000000 15 C 4.516681 4.879913 5.049338 5.097361 0.000000 16 H 4.670323 4.807662 5.344833 5.253852 1.086709 17 H 4.205974 4.725834 4.810641 4.579364 1.088334 18 H 5.549515 5.949593 6.009893 6.118349 1.089329 19 O 4.313214 4.962951 4.328785 4.999679 2.340838 20 O 4.533461 5.175535 4.235060 5.305461 3.544667 21 O 2.984848 2.691919 3.354271 3.978238 3.305238 22 O 3.548142 3.139978 4.247822 4.312792 3.120383 23 H 3.279131 2.648854 4.070981 3.934106 3.890457 16 17 18 19 20 16 H 0.000000 17 H 1.767028 0.000000 18 H 1.771153 1.765336 0.000000 19 O 3.311080 2.551056 2.587855 0.000000 20 O 4.416621 3.803490 3.784129 1.296548 0.000000 21 O 3.104239 3.770200 4.223458 3.669869 3.973311 22 O 2.485333 3.554582 4.054515 4.340485 4.972021 23 H 3.264991 4.132573 4.882918 5.026817 5.603033 21 22 23 21 O 0.000000 22 O 1.428526 0.000000 23 H 1.872592 0.961728 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.726260 -0.685956 -1.780034 2 6 0 1.707333 -1.136790 -0.790211 3 1 0 1.210565 -2.101832 -0.859173 4 1 0 2.730925 -1.289646 -0.450190 5 6 0 0.965053 -0.255455 0.195167 6 6 0 -0.419390 0.165155 -0.351828 7 1 0 -0.209299 0.814218 -1.206579 8 6 0 -1.303621 0.908298 0.637271 9 1 0 -0.704268 1.696003 1.096004 10 1 0 -1.597434 0.231867 1.440473 11 6 0 -2.537195 1.511726 -0.021589 12 1 0 -3.151604 0.745199 -0.494553 13 1 0 -2.256616 2.228713 -0.794062 14 1 0 -3.153743 2.031657 0.710403 15 6 0 0.963448 -0.840582 1.594752 16 1 0 0.376230 -1.754888 1.607246 17 1 0 0.540724 -0.145246 2.317445 18 1 0 1.984022 -1.071146 1.897912 19 8 0 1.727804 1.004867 0.374260 20 8 0 1.938478 1.651886 -0.729379 21 8 0 -1.087856 -0.908857 -0.996018 22 8 0 -1.491316 -1.878762 -0.027931 23 1 0 -2.446408 -1.766126 -0.033715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6318903 1.0840996 0.8577018 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9657652443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.9491995494 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005192 0.001684 0.002276 Ang= 0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -537.182686987 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027856 -0.000020224 0.000042602 2 6 -0.000078464 -0.000079825 -0.000050675 3 1 -0.000004761 -0.000027324 0.000036031 4 1 0.000051007 0.000057678 0.000053906 5 6 0.000257844 -0.000040950 -0.000075628 6 6 0.000234389 0.000317205 0.000231509 7 1 -0.000009163 -0.000000890 0.000026722 8 6 -0.000027604 0.000024872 -0.000214818 9 1 0.000048846 0.000068097 0.000039966 10 1 0.000048557 0.000031960 0.000057078 11 6 0.000134824 -0.000042254 0.000075734 12 1 -0.000057852 -0.000012711 -0.000092580 13 1 -0.000000101 -0.000005133 -0.000058111 14 1 -0.000001609 0.000008946 0.000064362 15 6 0.000093594 0.000007707 -0.000073298 16 1 -0.000138448 -0.000026233 -0.000104671 17 1 0.000044921 0.000093659 0.000015736 18 1 0.000024837 -0.000013170 -0.000005766 19 8 -0.000193404 -0.000466013 0.001108153 20 8 -0.000048582 0.000453354 -0.000857460 21 8 -0.000346450 -0.000271344 -0.000139916 22 8 0.000326219 -0.000010312 -0.000047165 23 1 -0.000330743 -0.000047093 -0.000031710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108153 RMS 0.000219953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000948204 RMS 0.000131131 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.09D-05 DEPred=-5.83D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.0416D+00 3.3013D-01 Trust test= 8.74D-01 RLast= 1.10D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00257 0.00321 0.00343 0.00387 0.00427 Eigenvalues --- 0.00465 0.00569 0.01512 0.03510 0.03616 Eigenvalues --- 0.04100 0.04603 0.04787 0.05441 0.05495 Eigenvalues --- 0.05612 0.05648 0.05782 0.05806 0.06437 Eigenvalues --- 0.07278 0.07835 0.08320 0.12172 0.14478 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16025 0.16137 0.16487 Eigenvalues --- 0.17469 0.18559 0.20895 0.21986 0.25402 Eigenvalues --- 0.26408 0.27275 0.29161 0.29485 0.29834 Eigenvalues --- 0.30742 0.32845 0.33759 0.34006 0.34037 Eigenvalues --- 0.34069 0.34153 0.34198 0.34217 0.34256 Eigenvalues --- 0.34358 0.34449 0.34537 0.34814 0.37128 Eigenvalues --- 0.44639 0.51328 0.58502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.33232229D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84147 0.12099 0.03754 Iteration 1 RMS(Cart)= 0.00673697 RMS(Int)= 0.00005976 Iteration 2 RMS(Cart)= 0.00005867 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 -0.00005 -0.00025 0.00052 0.00027 2.05596 R2 2.05524 0.00002 -0.00021 0.00057 0.00035 2.05559 R3 2.05860 0.00006 -0.00021 0.00063 0.00042 2.05903 R4 2.86510 -0.00004 -0.00038 0.00072 0.00034 2.86544 R5 2.92316 0.00003 -0.00018 0.00048 0.00031 2.92346 R6 2.86667 -0.00018 -0.00024 0.00001 -0.00023 2.86644 R7 2.80437 -0.00010 -0.00001 -0.00043 -0.00044 2.80392 R8 2.06666 -0.00002 -0.00018 0.00035 0.00017 2.06682 R9 2.87365 -0.00013 -0.00035 0.00042 0.00007 2.87373 R10 2.68270 0.00051 -0.00014 0.00143 0.00129 2.68399 R11 2.06157 0.00009 -0.00020 0.00067 0.00047 2.06204 R12 2.06060 0.00001 -0.00033 0.00083 0.00050 2.06110 R13 2.87830 -0.00008 -0.00032 0.00049 0.00017 2.87847 R14 2.06037 0.00008 -0.00026 0.00083 0.00058 2.06095 R15 2.06102 0.00004 -0.00023 0.00063 0.00040 2.06142 R16 2.05822 0.00005 -0.00022 0.00064 0.00042 2.05864 R17 2.05358 0.00010 -0.00021 0.00066 0.00045 2.05404 R18 2.05665 0.00005 -0.00025 0.00074 0.00049 2.05714 R19 2.05853 0.00003 -0.00023 0.00063 0.00040 2.05893 R20 2.45012 0.00095 -0.00049 0.00243 0.00194 2.45206 R21 2.69952 -0.00001 0.00002 -0.00023 -0.00021 2.69931 R22 1.81740 0.00032 -0.00052 0.00178 0.00126 1.81866 A1 1.89441 0.00002 0.00008 0.00005 0.00013 1.89454 A2 1.90267 0.00004 0.00009 -0.00008 0.00000 1.90267 A3 1.93797 0.00000 -0.00015 0.00034 0.00020 1.93817 A4 1.90125 0.00004 0.00002 0.00016 0.00018 1.90143 A5 1.91069 -0.00001 -0.00006 0.00011 0.00005 1.91074 A6 1.91636 -0.00009 0.00002 -0.00057 -0.00055 1.91581 A7 1.94595 0.00004 0.00017 -0.00022 -0.00005 1.94590 A8 1.95619 -0.00011 -0.00023 0.00046 0.00023 1.95642 A9 1.89703 0.00016 0.00015 0.00065 0.00080 1.89783 A10 2.01549 0.00008 0.00007 0.00015 0.00021 2.01571 A11 1.84602 -0.00016 -0.00007 -0.00100 -0.00107 1.84495 A12 1.78931 0.00000 -0.00009 -0.00008 -0.00017 1.78914 A13 1.83985 0.00003 -0.00037 0.00044 0.00007 1.83992 A14 2.00787 -0.00007 0.00027 -0.00073 -0.00046 2.00742 A15 1.95647 0.00007 0.00033 0.00031 0.00064 1.95711 A16 1.90713 -0.00005 -0.00041 -0.00007 -0.00048 1.90665 A17 1.75667 -0.00003 -0.00014 -0.00017 -0.00031 1.75636 A18 1.97259 0.00005 0.00017 0.00030 0.00047 1.97306 A19 1.88274 0.00000 -0.00002 -0.00004 -0.00006 1.88268 A20 1.90989 0.00002 -0.00018 0.00071 0.00053 1.91042 A21 1.96404 -0.00003 -0.00002 -0.00011 -0.00013 1.96391 A22 1.86107 -0.00003 0.00027 -0.00102 -0.00075 1.86032 A23 1.91855 0.00001 0.00001 -0.00006 -0.00005 1.91850 A24 1.92428 0.00003 -0.00005 0.00046 0.00041 1.92469 A25 1.94498 0.00008 -0.00028 0.00113 0.00085 1.94583 A26 1.93742 0.00001 -0.00004 0.00006 0.00002 1.93745 A27 1.93571 -0.00007 0.00011 -0.00061 -0.00050 1.93520 A28 1.87539 -0.00006 0.00016 -0.00081 -0.00065 1.87474 A29 1.88405 0.00001 0.00003 0.00008 0.00011 1.88415 A30 1.88369 0.00003 0.00003 0.00013 0.00015 1.88385 A31 1.91315 -0.00016 0.00016 -0.00122 -0.00106 1.91209 A32 1.94617 -0.00004 0.00000 -0.00035 -0.00036 1.94582 A33 1.91496 0.00003 -0.00015 0.00053 0.00038 1.91535 A34 1.89655 0.00009 -0.00001 0.00042 0.00041 1.89696 A35 1.90179 0.00009 -0.00006 0.00076 0.00071 1.90249 A36 1.89054 0.00001 0.00005 -0.00010 -0.00004 1.89050 A37 1.98734 -0.00039 0.00059 -0.00307 -0.00248 1.98486 A38 1.91680 0.00024 0.00031 0.00037 0.00068 1.91748 A39 1.76898 0.00008 -0.00005 0.00054 0.00049 1.76947 D1 0.88434 -0.00005 0.00024 -0.00456 -0.00431 0.88003 D2 -3.10896 0.00000 0.00029 -0.00415 -0.00386 -3.11282 D3 -1.14380 0.00003 0.00014 -0.00361 -0.00347 -1.14727 D4 -1.20703 -0.00007 0.00027 -0.00491 -0.00463 -1.21167 D5 1.08285 -0.00002 0.00032 -0.00450 -0.00418 1.07867 D6 3.04801 0.00001 0.00017 -0.00396 -0.00379 3.04422 D7 2.98972 -0.00006 0.00027 -0.00482 -0.00455 2.98517 D8 -1.00358 -0.00002 0.00032 -0.00441 -0.00409 -1.00767 D9 0.96157 0.00001 0.00017 -0.00388 -0.00371 0.95787 D10 -1.16459 -0.00005 0.00284 -0.00140 0.00144 -1.16316 D11 3.01644 0.00003 0.00345 -0.00119 0.00226 3.01870 D12 0.73072 -0.00004 0.00262 -0.00123 0.00139 0.73211 D13 2.85951 0.00000 0.00294 -0.00198 0.00096 2.86047 D14 0.75736 0.00008 0.00355 -0.00177 0.00178 0.75914 D15 -1.52836 0.00001 0.00272 -0.00181 0.00091 -1.52745 D16 0.89448 0.00006 0.00306 -0.00133 0.00174 0.89622 D17 -1.20767 0.00014 0.00367 -0.00111 0.00256 -1.20511 D18 2.78980 0.00007 0.00285 -0.00116 0.00169 2.79149 D19 -1.16664 -0.00001 0.00064 -0.00805 -0.00741 -1.17405 D20 3.01567 0.00001 0.00054 -0.00752 -0.00699 3.00868 D21 0.92111 0.00001 0.00057 -0.00753 -0.00696 0.91415 D22 1.08744 0.00001 0.00073 -0.00780 -0.00707 1.08038 D23 -1.01343 0.00003 0.00063 -0.00728 -0.00664 -1.02008 D24 -3.10799 0.00003 0.00067 -0.00728 -0.00661 -3.11461 D25 3.08530 -0.00015 0.00062 -0.00897 -0.00836 3.07694 D26 0.98442 -0.00013 0.00052 -0.00845 -0.00793 0.97649 D27 -1.11014 -0.00013 0.00055 -0.00846 -0.00790 -1.11804 D28 0.99407 0.00014 0.00366 0.01622 0.01988 1.01395 D29 -1.09742 0.00011 0.00342 0.01669 0.02011 -1.07731 D30 3.06741 0.00009 0.00341 0.01699 0.02041 3.08782 D31 0.84241 -0.00003 -0.00089 0.00408 0.00319 0.84560 D32 -1.17578 -0.00001 -0.00111 0.00493 0.00383 -1.17196 D33 2.96174 -0.00004 -0.00090 0.00391 0.00301 2.96474 D34 -1.22240 0.00001 -0.00030 0.00403 0.00374 -1.21866 D35 3.04259 0.00003 -0.00052 0.00489 0.00438 3.04697 D36 0.89693 0.00000 -0.00031 0.00387 0.00356 0.90048 D37 3.12036 0.00005 0.00003 0.00412 0.00414 3.12450 D38 1.10216 0.00007 -0.00019 0.00497 0.00478 1.10694 D39 -1.04350 0.00004 0.00001 0.00395 0.00396 -1.03954 D40 1.22059 -0.00005 -0.00040 0.00070 0.00031 1.22089 D41 -3.11466 -0.00001 -0.00077 0.00123 0.00046 -3.11419 D42 -1.08294 -0.00006 -0.00126 0.00118 -0.00007 -1.08301 D43 1.03611 0.00000 -0.00009 -0.00004 -0.00013 1.03598 D44 -1.05358 0.00002 -0.00009 0.00020 0.00011 -1.05347 D45 3.13560 0.00002 -0.00017 0.00041 0.00024 3.13584 D46 3.13490 -0.00001 -0.00012 -0.00020 -0.00032 3.13457 D47 1.04521 0.00000 -0.00012 0.00004 -0.00008 1.04512 D48 -1.04880 0.00000 -0.00020 0.00024 0.00004 -1.04876 D49 -1.10147 -0.00002 0.00018 -0.00121 -0.00102 -1.10249 D50 3.09202 -0.00001 0.00019 -0.00097 -0.00078 3.09124 D51 0.99802 -0.00001 0.00011 -0.00076 -0.00066 0.99737 D52 1.91931 0.00014 0.00385 0.01988 0.02372 1.94304 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.040145 0.001800 NO RMS Displacement 0.006739 0.001200 NO Predicted change in Energy=-1.027035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.736771 -0.651442 -1.799158 2 6 0 1.718179 -1.120843 -0.817838 3 1 0 1.225689 -2.086766 -0.905560 4 1 0 2.742073 -1.275338 -0.478754 5 6 0 0.970705 -0.261246 0.182971 6 6 0 -0.412277 0.168963 -0.360704 7 1 0 -0.199744 0.834958 -1.201831 8 6 0 -1.299810 0.892723 0.639803 9 1 0 -0.702914 1.674046 1.113018 10 1 0 -1.592905 0.202217 1.431571 11 6 0 -2.533849 1.504539 -0.010608 12 1 0 -3.146333 0.745300 -0.498298 13 1 0 -2.253728 2.235524 -0.770322 14 1 0 -3.152492 2.010410 0.729750 15 6 0 0.964739 -0.874989 1.570102 16 1 0 0.372409 -1.786329 1.562162 17 1 0 0.544416 -0.192210 2.306426 18 1 0 1.983915 -1.116845 1.869910 19 8 0 1.729456 0.996710 0.391359 20 8 0 1.921028 1.677182 -0.696740 21 8 0 -1.078461 -0.892652 -1.028864 22 8 0 -1.485633 -1.882090 -0.082505 23 1 0 -2.442813 -1.784812 -0.105925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087967 0.000000 3 H 1.766318 1.087772 0.000000 4 H 1.772948 1.089590 1.772004 0.000000 5 C 2.160543 1.516326 2.140663 2.145695 0.000000 6 C 2.713047 2.532077 2.840442 3.471291 1.547030 7 H 2.513220 2.766050 3.264368 3.691947 2.118794 8 C 4.189726 3.909914 4.200434 4.721068 2.587582 9 H 4.454293 4.171487 4.683788 4.806302 2.722378 10 H 4.717318 4.215876 4.318112 4.962313 2.888927 11 C 5.107383 5.062014 5.275654 5.981824 3.929041 12 H 5.242884 5.219969 5.225039 6.225487 4.292699 13 H 5.031616 5.200337 5.550389 6.113035 4.188030 14 H 6.114387 5.993598 6.215268 6.855838 4.739213 15 C 3.463802 2.516023 2.768645 2.741716 1.516855 16 H 3.801042 2.813959 2.628307 3.168873 2.141495 17 H 4.299817 3.464261 3.790821 3.709459 2.166921 18 H 3.706716 2.700856 3.036261 2.473084 2.145788 19 O 2.741318 2.438507 3.382839 2.635278 1.483773 20 O 2.582976 2.807981 3.833328 3.072296 2.331203 21 O 2.928664 2.813858 2.598118 3.878860 2.462986 22 O 3.852958 3.374111 2.840876 4.289366 2.954862 23 H 4.649784 4.273351 3.766762 5.223180 3.749242 6 7 8 9 10 6 C 0.000000 7 H 1.093716 0.000000 8 C 1.520710 2.145949 0.000000 9 H 2.126406 2.513120 1.091184 0.000000 10 H 2.146448 3.045664 1.090688 1.749240 0.000000 11 C 2.531284 2.704699 1.523221 2.154899 2.159004 12 H 2.797527 3.030740 2.174087 3.070700 2.536232 13 H 2.798107 2.523220 2.168300 2.503448 3.069097 14 H 3.476895 3.719061 2.165582 2.502093 2.488861 15 C 2.591143 3.458836 3.019677 3.080190 2.778688 16 H 2.852422 3.852033 3.290043 3.651334 2.798898 17 H 2.856447 3.730511 2.712172 2.542236 2.342879 18 H 3.517197 4.244230 4.041581 3.947278 3.837409 19 O 2.416150 2.507235 3.041215 2.626023 3.570902 20 O 2.798563 2.337120 3.574286 3.187523 4.364969 21 O 1.420305 1.945944 2.453775 3.364020 2.741739 22 O 2.331589 3.207608 2.873300 3.832496 2.578424 23 H 2.829351 3.618779 3.005289 4.059159 2.652268 11 12 13 14 15 11 C 0.000000 12 H 1.090606 0.000000 13 H 1.090858 1.758268 0.000000 14 H 1.089383 1.763134 1.763142 0.000000 15 C 4.516737 4.878988 5.050882 5.097383 0.000000 16 H 4.663662 4.799602 5.339698 5.247196 1.086949 17 H 4.209906 4.729379 4.815587 4.583074 1.088592 18 H 5.551413 5.949406 6.013885 6.120650 1.089540 19 O 4.312219 4.962661 4.330117 4.997550 2.340403 20 O 4.510710 5.156154 4.212570 5.280769 3.544945 21 O 2.983542 2.690814 3.351654 3.977700 3.305995 22 O 3.545868 3.135919 4.244739 4.311582 3.122449 23 H 3.291991 2.655253 4.079249 3.950406 3.904902 16 17 18 19 20 16 H 0.000000 17 H 1.767690 0.000000 18 H 1.771967 1.765688 0.000000 19 O 3.310236 2.546632 2.591906 0.000000 20 O 4.415514 3.795878 3.794500 1.297575 0.000000 21 O 3.101144 3.774719 4.222712 3.670303 3.963747 22 O 2.483228 3.561430 4.054046 4.341525 4.964981 23 H 3.272307 4.156844 4.893467 5.039046 5.601568 21 22 23 21 O 0.000000 22 O 1.428416 0.000000 23 H 1.873291 0.962395 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.723919 -0.687537 -1.783818 2 6 0 1.710183 -1.136629 -0.792960 3 1 0 1.216683 -2.103814 -0.858211 4 1 0 2.735746 -1.284814 -0.456109 5 6 0 0.968447 -0.256103 0.193826 6 6 0 -0.417108 0.163774 -0.351374 7 1 0 -0.208588 0.812170 -1.207128 8 6 0 -1.298981 0.908582 0.638636 9 1 0 -0.699169 1.699069 1.092549 10 1 0 -1.588335 0.234719 1.445967 11 6 0 -2.536048 1.507728 -0.017790 12 1 0 -3.151512 0.739033 -0.486548 13 1 0 -2.259479 2.222729 -0.793840 14 1 0 -3.150521 2.029154 0.715213 15 6 0 0.969375 -0.841162 1.593309 16 1 0 0.376485 -1.752066 1.607218 17 1 0 0.553300 -0.143085 2.317602 18 1 0 1.989963 -1.077495 1.892715 19 8 0 1.729004 1.005355 0.372316 20 8 0 1.915281 1.663156 -0.730543 21 8 0 -1.087389 -0.910911 -0.994057 22 8 0 -1.490182 -1.880382 -0.025421 23 1 0 -2.447415 -1.782950 -0.045849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6287656 1.0872011 0.8586408 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.0014273273 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.9848703931 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000187 -0.000954 -0.001044 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -537.182690376 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039358 -0.000020320 0.000096482 2 6 0.000094971 0.000049769 0.000044390 3 1 0.000030948 0.000082106 0.000027868 4 1 -0.000078040 0.000021233 -0.000014482 5 6 -0.000103109 0.000161631 -0.000018097 6 6 -0.000223023 -0.000022545 0.000177154 7 1 -0.000050301 -0.000173449 0.000137038 8 6 -0.000081506 -0.000124392 -0.000026531 9 1 -0.000030288 -0.000015418 -0.000086076 10 1 0.000003648 0.000071047 -0.000167867 11 6 0.000025158 0.000004604 0.000034168 12 1 0.000099130 0.000068280 0.000085400 13 1 -0.000008111 -0.000058123 0.000061869 14 1 0.000051698 -0.000041362 -0.000067439 15 6 -0.000006034 -0.000123799 -0.000016155 16 1 0.000005762 0.000046436 0.000011548 17 1 0.000064320 -0.000040966 -0.000114257 18 1 -0.000118598 -0.000015218 -0.000035984 19 8 -0.000069025 -0.000141502 -0.000116972 20 8 0.000303649 0.000169288 -0.000030640 21 8 -0.000025899 0.000119803 -0.000145332 22 8 -0.000274997 -0.000106278 0.000210174 23 1 0.000429006 0.000089176 -0.000046258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429006 RMS 0.000113480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615682 RMS 0.000116755 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.39D-06 DEPred=-1.03D-05 R= 3.30D-01 Trust test= 3.30D-01 RLast= 5.10D-02 DXMaxT set to 6.19D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00263 0.00317 0.00323 0.00373 0.00427 Eigenvalues --- 0.00471 0.00747 0.01510 0.03486 0.03638 Eigenvalues --- 0.04148 0.04621 0.04829 0.05436 0.05497 Eigenvalues --- 0.05614 0.05649 0.05776 0.05809 0.06515 Eigenvalues --- 0.07655 0.07879 0.08325 0.12175 0.14791 Eigenvalues --- 0.15715 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16030 0.16106 0.17000 Eigenvalues --- 0.17679 0.18539 0.20948 0.21985 0.25697 Eigenvalues --- 0.27120 0.29140 0.29448 0.29779 0.30205 Eigenvalues --- 0.30849 0.33021 0.33488 0.34016 0.34069 Eigenvalues --- 0.34145 0.34160 0.34196 0.34216 0.34322 Eigenvalues --- 0.34436 0.34453 0.34695 0.35347 0.36944 Eigenvalues --- 0.44956 0.50009 0.57062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.15683351D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60966 0.41355 0.00648 -0.02969 Iteration 1 RMS(Cart)= 0.00527156 RMS(Int)= 0.00002728 Iteration 2 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 -0.00010 -0.00005 0.00002 -0.00004 2.05592 R2 2.05559 -0.00009 -0.00009 0.00009 0.00000 2.05559 R3 2.05903 -0.00008 -0.00011 0.00016 0.00004 2.05907 R4 2.86544 -0.00017 0.00002 -0.00016 -0.00014 2.86530 R5 2.92346 -0.00003 -0.00004 0.00019 0.00015 2.92361 R6 2.86644 -0.00009 0.00019 -0.00039 -0.00021 2.86623 R7 2.80392 0.00012 0.00014 -0.00020 -0.00006 2.80386 R8 2.06682 -0.00022 -0.00001 -0.00028 -0.00029 2.06653 R9 2.87373 -0.00019 0.00010 -0.00036 -0.00026 2.87346 R10 2.68399 -0.00015 -0.00054 0.00087 0.00033 2.68432 R11 2.06204 -0.00007 -0.00013 0.00021 0.00008 2.06212 R12 2.06110 -0.00017 -0.00011 0.00006 -0.00005 2.06105 R13 2.87847 -0.00019 0.00004 -0.00031 -0.00027 2.87820 R14 2.06095 -0.00014 -0.00016 0.00018 0.00002 2.06096 R15 2.06142 -0.00009 -0.00010 0.00012 0.00002 2.06144 R16 2.05864 -0.00009 -0.00011 0.00013 0.00002 2.05865 R17 2.05404 -0.00004 -0.00011 0.00020 0.00010 2.05413 R18 2.05714 -0.00013 -0.00013 0.00012 -0.00001 2.05713 R19 2.05893 -0.00012 -0.00010 0.00008 -0.00002 2.05891 R20 2.45206 0.00016 -0.00073 0.00156 0.00082 2.45288 R21 2.69931 0.00008 -0.00011 -0.00008 -0.00019 2.69912 R22 1.81866 -0.00042 -0.00037 0.00045 0.00008 1.81874 A1 1.89454 0.00003 -0.00010 0.00019 0.00010 1.89464 A2 1.90267 0.00003 -0.00003 0.00015 0.00012 1.90279 A3 1.93817 -0.00005 -0.00001 -0.00007 -0.00008 1.93809 A4 1.90143 0.00002 -0.00010 0.00022 0.00012 1.90155 A5 1.91074 -0.00002 0.00001 -0.00006 -0.00005 1.91069 A6 1.91581 -0.00001 0.00021 -0.00042 -0.00020 1.91560 A7 1.94590 0.00008 -0.00003 0.00011 0.00008 1.94598 A8 1.95642 0.00004 -0.00009 -0.00035 -0.00044 1.95598 A9 1.89783 -0.00016 -0.00023 0.00003 -0.00021 1.89762 A10 2.01571 -0.00020 -0.00020 -0.00044 -0.00064 2.01507 A11 1.84495 0.00022 0.00044 0.00077 0.00121 1.84616 A12 1.78914 0.00003 0.00016 -0.00002 0.00015 1.78929 A13 1.83992 0.00001 0.00012 0.00012 0.00024 1.84016 A14 2.00742 0.00010 0.00008 -0.00008 0.00000 2.00742 A15 1.95711 -0.00012 -0.00043 0.00027 -0.00016 1.95695 A16 1.90665 -0.00003 0.00029 -0.00039 -0.00010 1.90655 A17 1.75636 0.00003 0.00029 -0.00027 0.00002 1.75638 A18 1.97306 0.00000 -0.00026 0.00028 0.00002 1.97308 A19 1.88268 -0.00003 0.00000 -0.00015 -0.00015 1.88253 A20 1.91042 -0.00002 -0.00014 0.00037 0.00023 1.91065 A21 1.96391 0.00005 0.00010 -0.00007 0.00003 1.96394 A22 1.86032 0.00005 0.00019 -0.00020 -0.00001 1.86031 A23 1.91850 -0.00003 0.00000 -0.00021 -0.00021 1.91829 A24 1.92469 -0.00003 -0.00014 0.00023 0.00009 1.92478 A25 1.94583 -0.00006 -0.00025 0.00040 0.00015 1.94597 A26 1.93745 -0.00001 0.00001 -0.00001 0.00000 1.93745 A27 1.93520 0.00002 0.00021 -0.00031 -0.00010 1.93511 A28 1.87474 0.00003 0.00018 -0.00039 -0.00021 1.87453 A29 1.88415 0.00002 -0.00007 0.00012 0.00005 1.88420 A30 1.88385 0.00000 -0.00007 0.00019 0.00011 1.88396 A31 1.91209 0.00002 0.00037 -0.00070 -0.00034 1.91176 A32 1.94582 -0.00007 0.00017 -0.00057 -0.00039 1.94542 A33 1.91535 0.00003 -0.00009 0.00036 0.00027 1.91562 A34 1.89696 0.00002 -0.00018 0.00038 0.00020 1.89716 A35 1.90249 -0.00002 -0.00028 0.00054 0.00025 1.90275 A36 1.89050 0.00002 -0.00001 0.00002 0.00002 1.89052 A37 1.98486 0.00062 0.00100 -0.00055 0.00045 1.98531 A38 1.91748 -0.00040 -0.00037 0.00008 -0.00029 1.91719 A39 1.76947 -0.00024 0.00003 -0.00033 -0.00030 1.76917 D1 0.88003 0.00011 0.00158 -0.00331 -0.00172 0.87830 D2 -3.11282 -0.00005 0.00120 -0.00413 -0.00293 -3.11575 D3 -1.14727 -0.00010 0.00121 -0.00432 -0.00311 -1.15039 D4 -1.21167 0.00012 0.00170 -0.00347 -0.00176 -1.21343 D5 1.07867 -0.00004 0.00132 -0.00429 -0.00298 1.07570 D6 3.04422 -0.00009 0.00133 -0.00448 -0.00315 3.04106 D7 2.98517 0.00012 0.00168 -0.00344 -0.00176 2.98341 D8 -1.00767 -0.00005 0.00129 -0.00426 -0.00297 -1.01064 D9 0.95787 -0.00009 0.00131 -0.00445 -0.00315 0.95472 D10 -1.16316 0.00003 0.00010 0.00468 0.00478 -1.15837 D11 3.01870 0.00000 -0.00040 0.00514 0.00474 3.02344 D12 0.73211 0.00002 0.00032 0.00454 0.00486 0.73697 D13 2.86047 0.00007 0.00045 0.00547 0.00592 2.86639 D14 0.75914 0.00004 -0.00006 0.00593 0.00588 0.76501 D15 -1.52745 0.00007 0.00066 0.00534 0.00600 -1.52145 D16 0.89622 0.00000 0.00007 0.00523 0.00530 0.90151 D17 -1.20511 -0.00003 -0.00043 0.00569 0.00525 -1.19986 D18 2.79149 0.00000 0.00028 0.00509 0.00537 2.79686 D19 -1.17405 -0.00007 0.00262 -0.00792 -0.00531 -1.17935 D20 3.00868 -0.00006 0.00248 -0.00757 -0.00509 3.00360 D21 0.91415 -0.00006 0.00244 -0.00747 -0.00504 0.90912 D22 1.08038 -0.00009 0.00230 -0.00850 -0.00620 1.07418 D23 -1.02008 -0.00009 0.00216 -0.00814 -0.00598 -1.02606 D24 -3.11461 -0.00009 0.00212 -0.00805 -0.00593 -3.12053 D25 3.07694 0.00009 0.00284 -0.00779 -0.00495 3.07199 D26 0.97649 0.00010 0.00270 -0.00743 -0.00473 0.97176 D27 -1.11804 0.00010 0.00266 -0.00734 -0.00468 -1.12272 D28 1.01395 -0.00009 -0.00737 -0.00934 -0.01671 0.99724 D29 -1.07731 -0.00022 -0.00745 -0.00991 -0.01736 -1.09467 D30 3.08782 -0.00010 -0.00750 -0.00974 -0.01724 3.07058 D31 0.84560 0.00006 -0.00087 0.00204 0.00117 0.84677 D32 -1.17196 0.00003 -0.00102 0.00216 0.00114 -1.17082 D33 2.96474 0.00004 -0.00080 0.00163 0.00083 2.96557 D34 -1.21866 0.00000 -0.00129 0.00222 0.00093 -1.21773 D35 3.04697 -0.00003 -0.00144 0.00234 0.00090 3.04787 D36 0.90048 -0.00002 -0.00123 0.00182 0.00059 0.90107 D37 3.12450 -0.00002 -0.00167 0.00263 0.00096 3.12546 D38 1.10694 -0.00005 -0.00182 0.00275 0.00093 1.10787 D39 -1.03954 -0.00004 -0.00161 0.00222 0.00061 -1.03893 D40 1.22089 -0.00003 -0.00062 -0.00090 -0.00152 1.21937 D41 -3.11419 -0.00004 -0.00048 -0.00081 -0.00130 -3.11549 D42 -1.08301 -0.00006 -0.00009 -0.00130 -0.00139 -1.08440 D43 1.03598 0.00001 0.00012 0.00041 0.00054 1.03652 D44 -1.05347 0.00001 0.00006 0.00065 0.00071 -1.05276 D45 3.13584 0.00000 0.00001 0.00062 0.00063 3.13647 D46 3.13457 -0.00001 0.00019 0.00003 0.00022 3.13480 D47 1.04512 -0.00001 0.00012 0.00027 0.00039 1.04552 D48 -1.04876 -0.00002 0.00007 0.00024 0.00032 -1.04844 D49 -1.10249 0.00001 0.00034 -0.00019 0.00014 -1.10235 D50 3.09124 0.00002 0.00027 0.00004 0.00031 3.09156 D51 0.99737 0.00000 0.00022 0.00002 0.00024 0.99760 D52 1.94304 -0.00009 -0.01248 0.00985 -0.00263 1.94041 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.031034 0.001800 NO RMS Displacement 0.005278 0.001200 NO Predicted change in Energy=-5.848714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.736286 -0.646121 -1.799671 2 6 0 1.719365 -1.116705 -0.818908 3 1 0 1.229590 -2.083928 -0.907480 4 1 0 2.743785 -1.268507 -0.480124 5 6 0 0.969781 -0.260379 0.183015 6 6 0 -0.413656 0.168605 -0.360692 7 1 0 -0.202008 0.832603 -1.203418 8 6 0 -1.300420 0.894546 0.638708 9 1 0 -0.703390 1.677706 1.108799 10 1 0 -1.592130 0.206336 1.432944 11 6 0 -2.535408 1.503852 -0.011920 12 1 0 -3.148405 0.742987 -0.496440 13 1 0 -2.256534 2.232405 -0.774439 14 1 0 -3.153112 2.011919 0.727730 15 6 0 0.962840 -0.878134 1.568240 16 1 0 0.366904 -1.787157 1.557862 17 1 0 0.545616 -0.195709 2.306647 18 1 0 1.981292 -1.124636 1.866675 19 8 0 1.727426 0.997500 0.395624 20 8 0 1.937450 1.671710 -0.693487 21 8 0 -1.080265 -0.894838 -1.025886 22 8 0 -1.484698 -1.882681 -0.076846 23 1 0 -2.441889 -1.784366 -0.096966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087948 0.000000 3 H 1.766362 1.087771 0.000000 4 H 1.773027 1.089612 1.772098 0.000000 5 C 2.160409 1.516252 2.140564 2.145499 0.000000 6 C 2.712321 2.532146 2.841328 3.471165 1.547108 7 H 2.509805 2.763933 3.262393 3.689921 2.118938 8 C 4.188188 3.910099 4.202732 4.720824 2.587531 9 H 4.450998 4.170675 4.685263 4.804983 2.722637 10 H 4.717503 4.217497 4.322615 4.963381 2.888518 11 C 5.105467 5.061782 5.277253 5.981226 3.928977 12 H 5.242922 5.220884 5.227547 6.226097 4.292769 13 H 5.027885 5.198682 5.549910 6.111154 4.188055 14 H 6.112212 5.993447 6.217552 6.855181 4.739019 15 C 3.463361 2.515497 2.766639 2.742253 1.516746 16 H 3.801341 2.815616 2.628729 3.173633 2.141195 17 H 4.299117 3.463382 3.789961 3.707955 2.166543 18 H 3.705549 2.698338 3.030056 2.471752 2.145881 19 O 2.742423 2.438240 3.382473 2.633383 1.483741 20 O 2.576130 2.799741 3.827751 3.056235 2.331868 21 O 2.931477 2.816024 2.600651 3.880830 2.463061 22 O 3.856415 3.376891 2.845666 4.291843 2.953618 23 H 4.653165 4.275863 3.771794 5.225336 3.747054 6 7 8 9 10 6 C 0.000000 7 H 1.093561 0.000000 8 C 1.520572 2.145641 0.000000 9 H 2.126202 2.512356 1.091225 0.000000 10 H 2.146475 3.045498 1.090660 1.749246 0.000000 11 C 2.531078 2.704625 1.523078 2.154652 2.158924 12 H 2.797713 3.031354 2.174070 3.070602 2.536240 13 H 2.797617 2.522806 2.168181 2.503305 3.069028 14 H 3.476649 3.718755 2.165390 2.501610 2.488799 15 C 2.590595 3.459131 3.021385 3.085406 2.778894 16 H 2.848707 3.848567 3.288821 3.654102 2.797755 17 H 2.857906 3.733219 2.716344 2.550400 2.344132 18 H 3.517018 4.245357 4.044086 3.954114 3.837833 19 O 2.417294 2.511342 3.039332 2.623006 3.566711 20 O 2.810298 2.354020 3.586437 3.197234 4.373439 21 O 1.420479 1.945997 2.453820 3.364060 2.742341 22 O 2.331410 3.207370 2.873841 3.833087 2.579728 23 H 2.827963 3.617987 3.003454 4.057363 2.650587 11 12 13 14 15 11 C 0.000000 12 H 1.090615 0.000000 13 H 1.090869 1.758148 0.000000 14 H 1.089391 1.763180 1.763229 0.000000 15 C 4.517577 4.877835 5.052522 5.099012 0.000000 16 H 4.660297 4.793661 5.336566 5.245246 1.087000 17 H 4.213902 4.731199 4.820879 4.587722 1.088588 18 H 5.553256 5.948624 6.017008 6.123502 1.089528 19 O 4.312103 4.963293 4.331971 4.995897 2.340433 20 O 4.527601 5.173710 4.232073 5.296171 3.544994 21 O 2.983166 2.690723 3.350595 3.977575 3.302128 22 O 3.546379 3.136576 4.244561 4.312639 3.115424 23 H 3.290647 2.654479 4.077718 3.949398 3.896966 16 17 18 19 20 16 H 0.000000 17 H 1.767858 0.000000 18 H 1.772160 1.765686 0.000000 19 O 3.310005 2.544097 2.594591 0.000000 20 O 4.415761 3.798060 3.791556 1.298010 0.000000 21 O 3.092941 3.773334 4.218157 3.672160 3.975457 22 O 2.471806 3.556556 4.045368 4.340093 4.972428 23 H 3.260028 4.150466 4.884226 5.036329 5.610607 21 22 23 21 O 0.000000 22 O 1.428312 0.000000 23 H 1.873012 0.962437 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.722730 -0.683429 -1.784732 2 6 0 1.708986 -1.134605 -0.794842 3 1 0 1.216391 -2.102104 -0.862226 4 1 0 2.734517 -1.282386 -0.457644 5 6 0 0.966020 -0.256809 0.193337 6 6 0 -0.418736 0.165008 -0.352614 7 1 0 -0.209167 0.811765 -1.209154 8 6 0 -1.299219 0.912752 0.636208 9 1 0 -0.698137 1.703442 1.088182 10 1 0 -1.589126 0.241043 1.445097 11 6 0 -2.535551 1.512368 -0.020839 12 1 0 -3.152609 0.743727 -0.487606 13 1 0 -2.258238 2.225069 -0.798753 14 1 0 -3.148681 2.036477 0.711387 15 6 0 0.963684 -0.847205 1.590457 16 1 0 0.365423 -1.754702 1.600573 17 1 0 0.551465 -0.149318 2.317130 18 1 0 1.982830 -1.090444 1.889201 19 8 0 1.727765 1.003029 0.377840 20 8 0 1.934641 1.655159 -0.725228 21 8 0 -1.090969 -0.909562 -0.993834 22 8 0 -1.493663 -1.877510 -0.023787 23 1 0 -2.450683 -1.777119 -0.041628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6313438 1.0850657 0.8574527 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9134777358 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.8969199646 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000359 0.000626 0.001233 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -537.182694122 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002445 -0.000072051 0.000109852 2 6 0.000000126 -0.000016671 -0.000047361 3 1 0.000027006 0.000071731 0.000039177 4 1 -0.000102195 0.000012729 -0.000037533 5 6 0.000156541 0.000019107 -0.000069620 6 6 0.000000395 0.000054307 0.000201307 7 1 0.000004067 -0.000031960 0.000006191 8 6 -0.000030947 -0.000066017 0.000038825 9 1 -0.000032542 -0.000061101 -0.000078421 10 1 0.000002019 0.000047321 -0.000158421 11 6 -0.000049721 0.000018132 -0.000001671 12 1 0.000094433 0.000065945 0.000096605 13 1 -0.000011970 -0.000046164 0.000076461 14 1 0.000048250 -0.000038676 -0.000085914 15 6 -0.000053994 -0.000138465 0.000066226 16 1 0.000099126 0.000117239 0.000078595 17 1 0.000032174 -0.000045387 -0.000076562 18 1 -0.000118685 0.000010272 -0.000039857 19 8 -0.000093848 0.000026369 -0.000367151 20 8 -0.000072119 -0.000042057 0.000258725 21 8 0.000132489 0.000172737 -0.000111008 22 8 -0.000481381 -0.000088897 0.000126275 23 1 0.000448330 0.000031556 -0.000024723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481381 RMS 0.000121606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443064 RMS 0.000078666 Search for a local minimum. Step number 7 out of a maximum of 123 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= -3.75D-06 DEPred=-5.85D-06 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.0416D+00 1.1565D-01 Trust test= 6.41D-01 RLast= 3.85D-02 DXMaxT set to 6.19D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00215 0.00322 0.00362 0.00417 0.00432 Eigenvalues --- 0.00513 0.00844 0.01600 0.03502 0.03640 Eigenvalues --- 0.04225 0.04668 0.04832 0.05439 0.05497 Eigenvalues --- 0.05634 0.05653 0.05766 0.05812 0.06561 Eigenvalues --- 0.07877 0.08063 0.08363 0.12175 0.15034 Eigenvalues --- 0.15706 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16019 0.16064 0.16336 0.17100 Eigenvalues --- 0.18135 0.18718 0.20949 0.22040 0.25561 Eigenvalues --- 0.27198 0.29132 0.29454 0.29650 0.29982 Eigenvalues --- 0.30404 0.33257 0.34010 0.34049 0.34069 Eigenvalues --- 0.34146 0.34153 0.34206 0.34213 0.34320 Eigenvalues --- 0.34438 0.34456 0.34923 0.35533 0.37112 Eigenvalues --- 0.45292 0.53448 0.55897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.27026779D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59264 0.24426 0.13303 0.02767 0.00240 Iteration 1 RMS(Cart)= 0.00277576 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05592 -0.00013 -0.00007 -0.00016 -0.00023 2.05569 R2 2.05559 -0.00008 -0.00009 -0.00005 -0.00014 2.05544 R3 2.05907 -0.00011 -0.00012 -0.00006 -0.00018 2.05889 R4 2.86530 -0.00008 -0.00005 -0.00014 -0.00019 2.86511 R5 2.92361 -0.00012 -0.00013 -0.00009 -0.00022 2.92339 R6 2.86623 0.00005 0.00009 -0.00003 0.00005 2.86629 R7 2.80386 -0.00011 0.00009 -0.00025 -0.00016 2.80371 R8 2.06653 -0.00002 0.00006 -0.00019 -0.00012 2.06641 R9 2.87346 -0.00012 0.00004 -0.00034 -0.00030 2.87317 R10 2.68432 -0.00013 -0.00038 0.00024 -0.00014 2.68418 R11 2.06212 -0.00010 -0.00014 -0.00001 -0.00016 2.06196 R12 2.06105 -0.00015 -0.00012 -0.00016 -0.00028 2.06077 R13 2.87820 -0.00010 0.00003 -0.00030 -0.00027 2.87793 R14 2.06096 -0.00014 -0.00014 -0.00011 -0.00025 2.06071 R15 2.06144 -0.00009 -0.00011 -0.00004 -0.00016 2.06129 R16 2.05865 -0.00010 -0.00011 -0.00007 -0.00018 2.05847 R17 2.05413 -0.00015 -0.00015 -0.00010 -0.00024 2.05389 R18 2.05713 -0.00009 -0.00012 -0.00005 -0.00017 2.05696 R19 2.05891 -0.00012 -0.00010 -0.00013 -0.00022 2.05869 R20 2.45288 -0.00025 -0.00075 0.00067 -0.00008 2.45280 R21 2.69912 0.00012 0.00008 0.00012 0.00020 2.69932 R22 1.81874 -0.00044 -0.00033 -0.00018 -0.00051 1.81824 A1 1.89464 0.00001 -0.00005 0.00012 0.00007 1.89470 A2 1.90279 -0.00001 -0.00004 0.00008 0.00004 1.90283 A3 1.93809 0.00003 -0.00002 0.00014 0.00012 1.93821 A4 1.90155 0.00001 -0.00008 0.00007 -0.00001 1.90154 A5 1.91069 -0.00005 0.00001 -0.00021 -0.00021 1.91049 A6 1.91560 0.00001 0.00018 -0.00018 -0.00001 1.91560 A7 1.94598 0.00001 0.00000 0.00002 0.00003 1.94600 A8 1.95598 -0.00005 0.00009 -0.00020 -0.00011 1.95587 A9 1.89762 0.00008 0.00000 0.00031 0.00032 1.89794 A10 2.01507 0.00006 0.00022 -0.00026 -0.00004 2.01503 A11 1.84616 -0.00011 -0.00033 0.00001 -0.00032 1.84584 A12 1.78929 0.00002 -0.00003 0.00019 0.00016 1.78945 A13 1.84016 -0.00006 -0.00016 -0.00013 -0.00029 1.83988 A14 2.00742 0.00006 0.00011 0.00021 0.00032 2.00774 A15 1.95695 0.00001 0.00000 0.00004 0.00004 1.95699 A16 1.90655 0.00003 0.00005 0.00007 0.00012 1.90667 A17 1.75638 -0.00001 0.00004 -0.00035 -0.00030 1.75608 A18 1.97308 -0.00004 -0.00006 0.00006 0.00000 1.97308 A19 1.88253 -0.00004 0.00006 -0.00022 -0.00016 1.88237 A20 1.91065 -0.00003 -0.00021 0.00007 -0.00013 1.91052 A21 1.96394 0.00008 0.00001 0.00014 0.00015 1.96409 A22 1.86031 0.00004 0.00016 0.00018 0.00035 1.86066 A23 1.91829 -0.00002 0.00009 -0.00016 -0.00007 1.91822 A24 1.92478 -0.00003 -0.00011 -0.00001 -0.00012 1.92466 A25 1.94597 -0.00006 -0.00024 0.00000 -0.00024 1.94573 A26 1.93745 -0.00001 -0.00001 0.00001 0.00000 1.93745 A27 1.93511 0.00004 0.00015 -0.00003 0.00012 1.93523 A28 1.87453 0.00004 0.00021 -0.00007 0.00015 1.87467 A29 1.88420 0.00001 -0.00004 0.00002 -0.00001 1.88419 A30 1.88396 -0.00001 -0.00007 0.00006 -0.00001 1.88395 A31 1.91176 0.00012 0.00034 0.00010 0.00043 1.91219 A32 1.94542 -0.00005 0.00022 -0.00049 -0.00027 1.94516 A33 1.91562 -0.00001 -0.00019 0.00018 -0.00001 1.91561 A34 1.89716 -0.00003 -0.00015 0.00011 -0.00004 1.89711 A35 1.90275 -0.00005 -0.00023 0.00013 -0.00010 1.90265 A36 1.89052 0.00002 0.00001 -0.00002 -0.00001 1.89050 A37 1.98531 0.00018 0.00036 0.00029 0.00065 1.98596 A38 1.91719 -0.00004 0.00006 -0.00026 -0.00020 1.91699 A39 1.76917 -0.00014 0.00008 -0.00070 -0.00062 1.76854 D1 0.87830 -0.00005 0.00144 -0.00264 -0.00120 0.87711 D2 -3.11575 -0.00001 0.00183 -0.00316 -0.00133 -3.11708 D3 -1.15039 0.00004 0.00184 -0.00285 -0.00101 -1.15140 D4 -1.21343 -0.00005 0.00151 -0.00273 -0.00122 -1.21465 D5 1.07570 -0.00002 0.00190 -0.00325 -0.00135 1.07435 D6 3.04106 0.00003 0.00191 -0.00295 -0.00104 3.04003 D7 2.98341 -0.00004 0.00150 -0.00257 -0.00107 2.98234 D8 -1.01064 0.00000 0.00189 -0.00309 -0.00120 -1.01185 D9 0.95472 0.00005 0.00190 -0.00279 -0.00089 0.95383 D10 -1.15837 -0.00002 -0.00143 -0.00186 -0.00330 -1.16167 D11 3.02344 -0.00004 -0.00145 -0.00198 -0.00344 3.02000 D12 0.73697 -0.00005 -0.00147 -0.00231 -0.00378 0.73320 D13 2.86639 0.00000 -0.00177 -0.00136 -0.00313 2.86326 D14 0.76501 -0.00003 -0.00178 -0.00148 -0.00327 0.76175 D15 -1.52145 -0.00003 -0.00180 -0.00181 -0.00361 -1.52506 D16 0.90151 0.00002 -0.00163 -0.00147 -0.00309 0.89842 D17 -1.19986 -0.00001 -0.00164 -0.00159 -0.00323 -1.20309 D18 2.79686 -0.00002 -0.00166 -0.00192 -0.00357 2.79329 D19 -1.17935 0.00002 0.00346 -0.00480 -0.00134 -1.18070 D20 3.00360 0.00001 0.00328 -0.00468 -0.00140 3.00220 D21 0.90912 0.00003 0.00326 -0.00446 -0.00120 0.90791 D22 1.07418 0.00003 0.00375 -0.00519 -0.00145 1.07273 D23 -1.02606 0.00002 0.00357 -0.00508 -0.00151 -1.02756 D24 -3.12053 0.00004 0.00355 -0.00486 -0.00131 -3.12184 D25 3.07199 -0.00006 0.00343 -0.00518 -0.00175 3.07024 D26 0.97176 -0.00007 0.00326 -0.00507 -0.00181 0.96995 D27 -1.12272 -0.00005 0.00323 -0.00485 -0.00161 -1.12433 D28 0.99724 0.00006 0.00444 0.00067 0.00511 1.00235 D29 -1.09467 0.00007 0.00462 0.00047 0.00509 -1.08958 D30 3.07058 0.00005 0.00453 0.00067 0.00520 3.07579 D31 0.84677 -0.00002 -0.00112 -0.00023 -0.00135 0.84542 D32 -1.17082 -0.00003 -0.00124 -0.00036 -0.00160 -1.17242 D33 2.96557 -0.00002 -0.00095 -0.00050 -0.00145 2.96412 D34 -1.21773 -0.00001 -0.00102 -0.00026 -0.00128 -1.21900 D35 3.04787 -0.00002 -0.00114 -0.00039 -0.00153 3.04634 D36 0.90107 -0.00001 -0.00086 -0.00052 -0.00138 0.89969 D37 3.12546 0.00001 -0.00107 0.00009 -0.00098 3.12448 D38 1.10787 0.00000 -0.00119 -0.00004 -0.00123 1.10664 D39 -1.03893 0.00001 -0.00091 -0.00018 -0.00108 -1.04001 D40 1.21937 0.00009 0.00039 0.00160 0.00198 1.22135 D41 -3.11549 0.00002 0.00022 0.00129 0.00152 -3.11397 D42 -1.08440 0.00003 0.00028 0.00120 0.00149 -1.08291 D43 1.03652 0.00001 -0.00020 0.00075 0.00055 1.03707 D44 -1.05276 0.00000 -0.00031 0.00083 0.00052 -1.05224 D45 3.13647 0.00000 -0.00031 0.00076 0.00045 3.13692 D46 3.13480 0.00000 -0.00005 0.00045 0.00040 3.13519 D47 1.04552 -0.00001 -0.00015 0.00053 0.00037 1.04589 D48 -1.04844 -0.00001 -0.00016 0.00046 0.00030 -1.04814 D49 -1.10235 0.00002 0.00014 0.00057 0.00070 -1.10164 D50 3.09156 0.00001 0.00003 0.00065 0.00068 3.09224 D51 0.99760 0.00001 0.00003 0.00058 0.00060 0.99821 D52 1.94041 -0.00005 -0.00259 -0.00491 -0.00750 1.93291 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010281 0.001800 NO RMS Displacement 0.002775 0.001200 NO Predicted change in Energy=-1.792499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.734576 -0.649804 -1.799845 2 6 0 1.718863 -1.118343 -0.818219 3 1 0 1.229130 -2.085738 -0.904172 4 1 0 2.743590 -1.269314 -0.480304 5 6 0 0.970283 -0.260330 0.182857 6 6 0 -0.413098 0.168648 -0.360666 7 1 0 -0.201230 0.834057 -1.202138 8 6 0 -1.301036 0.892225 0.639164 9 1 0 -0.704455 1.674072 1.111815 10 1 0 -1.594006 0.202066 1.431041 11 6 0 -2.534942 1.503399 -0.011434 12 1 0 -3.147523 0.743736 -0.498062 13 1 0 -2.254953 2.233384 -0.772056 14 1 0 -3.153282 2.010102 0.728479 15 6 0 0.963633 -0.876447 1.568844 16 1 0 0.366193 -1.784351 1.560608 17 1 0 0.548454 -0.192227 2.306607 18 1 0 1.981848 -1.124290 1.866544 19 8 0 1.728206 0.997614 0.393499 20 8 0 1.933040 1.673959 -0.695223 21 8 0 -1.078534 -0.893864 -1.028361 22 8 0 -1.484963 -1.882619 -0.080970 23 1 0 -2.441376 -1.778926 -0.098043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087826 0.000000 3 H 1.766242 1.087694 0.000000 4 H 1.772876 1.089515 1.771948 0.000000 5 C 2.160311 1.516151 2.140268 2.145332 0.000000 6 C 2.711753 2.531988 2.841578 3.470839 1.546992 7 H 2.511263 2.765144 3.264953 3.690146 2.118570 8 C 4.188265 3.909750 4.201415 4.720642 2.587564 9 H 4.452756 4.170742 4.683922 4.804933 2.722062 10 H 4.716329 4.216367 4.319416 4.963158 2.889178 11 C 5.105240 5.061550 5.277037 5.980859 3.928752 12 H 5.241325 5.220302 5.227422 6.225584 4.292799 13 H 5.028465 5.198790 5.550775 6.110601 4.187196 14 H 6.112174 5.993100 6.216670 6.854839 4.738813 15 C 3.463205 2.515345 2.765625 2.742554 1.516775 16 H 3.801620 2.816399 2.628809 3.175311 2.141440 17 H 4.298745 3.462959 3.789169 3.707507 2.166308 18 H 3.705225 2.697619 3.027843 2.471635 2.145808 19 O 2.743135 2.438365 3.382320 2.633155 1.483658 20 O 2.580591 2.803204 3.830727 3.060398 2.332252 21 O 2.927173 2.814246 2.600250 3.879428 2.462939 22 O 3.852246 3.375227 2.843453 4.291418 2.954601 23 H 4.648615 4.273478 3.770490 5.223954 3.744924 6 7 8 9 10 6 C 0.000000 7 H 1.093496 0.000000 8 C 1.520414 2.145542 0.000000 9 H 2.125886 2.512616 1.091143 0.000000 10 H 2.146129 3.045139 1.090514 1.749288 0.000000 11 C 2.530957 2.704072 1.522936 2.154414 2.158602 12 H 2.797621 3.030598 2.173671 3.070148 2.535402 13 H 2.797285 2.522075 2.167996 2.503167 3.068671 14 H 3.476463 3.718195 2.165281 2.501323 2.488761 15 C 2.590486 3.458479 3.020138 3.081645 2.779153 16 H 2.848296 3.848480 3.285236 3.648067 2.793746 17 H 2.858174 3.731834 2.716067 2.545660 2.347811 18 H 3.516805 4.244734 4.043529 3.951794 3.838700 19 O 2.416844 2.509090 3.041013 2.625149 3.570221 20 O 2.807536 2.348938 3.584822 3.197150 4.373502 21 O 1.420406 1.945654 2.453622 3.363716 2.741429 22 O 2.331270 3.207073 2.872661 3.831707 2.577591 23 H 2.824168 3.614548 2.996481 4.050166 2.642056 11 12 13 14 15 11 C 0.000000 12 H 1.090481 0.000000 13 H 1.090787 1.758068 0.000000 14 H 1.089295 1.762985 1.763081 0.000000 15 C 4.516743 4.878391 5.050758 5.097780 0.000000 16 H 4.658026 4.793282 5.334222 5.241852 1.086873 17 H 4.213763 4.733122 4.818802 4.587330 1.088496 18 H 5.552742 5.949062 6.015536 6.122840 1.089410 19 O 4.312101 4.963070 4.330265 4.996625 2.340537 20 O 4.523220 5.168782 4.225890 5.292504 3.545465 21 O 2.983644 2.691406 3.351019 3.977949 3.303972 22 O 3.545759 3.136210 4.244050 4.311817 3.119278 23 H 3.284800 2.649997 4.072797 3.942928 3.897059 16 17 18 19 20 16 H 0.000000 17 H 1.767651 0.000000 18 H 1.771897 1.765507 0.000000 19 O 3.310068 2.543132 2.595510 0.000000 20 O 4.416298 3.796144 3.794104 1.297966 0.000000 21 O 3.095637 3.776427 4.218947 3.671126 3.971684 22 O 2.476129 3.562686 4.048043 4.341120 4.970845 23 H 3.260920 4.151992 4.883960 5.033508 5.604869 21 22 23 21 O 0.000000 22 O 1.428416 0.000000 23 H 1.872476 0.962169 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.720800 -0.687995 -1.784070 2 6 0 1.708657 -1.136455 -0.793059 3 1 0 1.216333 -2.104237 -0.857040 4 1 0 2.734622 -1.282949 -0.456936 5 6 0 0.966755 -0.256515 0.193854 6 6 0 -0.418200 0.164597 -0.351808 7 1 0 -0.208798 0.812270 -1.207614 8 6 0 -1.299769 0.910433 0.637243 9 1 0 -0.699194 1.700311 1.091111 10 1 0 -1.590562 0.237199 1.444345 11 6 0 -2.535342 1.511174 -0.019875 12 1 0 -3.151933 0.743230 -0.488092 13 1 0 -2.257292 2.224892 -0.796478 14 1 0 -3.149035 2.034264 0.712466 15 6 0 0.965248 -0.844328 1.592096 16 1 0 0.365720 -1.750799 1.605108 17 1 0 0.555106 -0.144282 2.317728 18 1 0 1.984292 -1.088476 1.890012 19 8 0 1.728511 1.003656 0.375339 20 8 0 1.929739 1.657256 -0.727852 21 8 0 -1.089185 -0.909687 -0.994652 22 8 0 -1.493379 -1.878027 -0.025468 23 1 0 -2.449624 -1.772444 -0.040178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6307307 1.0855081 0.8578630 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9558335217 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.9392683814 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 -0.000152 -0.000260 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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. SCF Done: E(UwB97XD) = -537.182695960 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000775 -0.000029474 0.000023627 2 6 0.000020215 0.000027051 -0.000014600 3 1 0.000014378 0.000026142 0.000008598 4 1 -0.000041046 0.000005483 -0.000013098 5 6 0.000015351 0.000026518 -0.000068653 6 6 0.000009088 0.000016702 0.000025069 7 1 0.000014979 0.000011145 -0.000001611 8 6 0.000020072 -0.000010886 0.000016354 9 1 -0.000012824 -0.000026582 -0.000026373 10 1 0.000017292 0.000017971 -0.000042589 11 6 -0.000033269 0.000022935 -0.000011847 12 1 0.000025862 0.000022445 0.000030483 13 1 -0.000006573 -0.000020519 0.000034861 14 1 0.000016288 -0.000014754 -0.000036671 15 6 -0.000008810 -0.000023077 0.000031887 16 1 0.000028619 0.000036350 0.000016960 17 1 0.000004808 -0.000013587 -0.000023495 18 1 -0.000046892 -0.000009199 -0.000004997 19 8 -0.000009807 0.000075559 -0.000203168 20 8 -0.000039789 -0.000139218 0.000204980 21 8 0.000072811 0.000091270 0.000008686 22 8 -0.000215588 -0.000045741 0.000029680 23 1 0.000154059 -0.000046534 0.000015918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215588 RMS 0.000057898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249921 RMS 0.000036926 Search for a local minimum. Step number 8 out of a maximum of 123 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= -1.84D-06 DEPred=-1.79D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.0416D+00 5.2024D-02 Trust test= 1.03D+00 RLast= 1.73D-02 DXMaxT set to 6.19D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00203 0.00322 0.00361 0.00416 0.00431 Eigenvalues --- 0.00574 0.00858 0.01633 0.03503 0.03665 Eigenvalues --- 0.04256 0.04751 0.04819 0.05439 0.05496 Eigenvalues --- 0.05649 0.05650 0.05763 0.05808 0.06568 Eigenvalues --- 0.07877 0.07946 0.08337 0.12175 0.15673 Eigenvalues --- 0.15741 0.15996 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16043 0.16147 0.16192 0.17126 Eigenvalues --- 0.18157 0.19158 0.20945 0.21895 0.26199 Eigenvalues --- 0.26998 0.29113 0.29264 0.29846 0.30069 Eigenvalues --- 0.31030 0.33507 0.33812 0.34021 0.34081 Eigenvalues --- 0.34132 0.34183 0.34196 0.34242 0.34337 Eigenvalues --- 0.34447 0.34476 0.34793 0.35596 0.37022 Eigenvalues --- 0.45823 0.51946 0.59285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.50059146D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93035 0.01317 0.01676 0.01947 0.02025 Iteration 1 RMS(Cart)= 0.00078269 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 -0.00003 -0.00002 -0.00010 -0.00012 2.05557 R2 2.05544 -0.00003 -0.00003 -0.00007 -0.00010 2.05534 R3 2.05889 -0.00004 -0.00003 -0.00011 -0.00014 2.05874 R4 2.86511 -0.00002 -0.00002 -0.00007 -0.00009 2.86502 R5 2.92339 -0.00007 -0.00002 -0.00025 -0.00027 2.92312 R6 2.86629 0.00002 0.00000 0.00009 0.00008 2.86637 R7 2.80371 -0.00008 0.00002 -0.00029 -0.00027 2.80344 R8 2.06641 0.00001 0.00000 0.00001 0.00001 2.06642 R9 2.87317 -0.00004 0.00000 -0.00019 -0.00019 2.87298 R10 2.68418 -0.00003 -0.00009 -0.00001 -0.00010 2.68408 R11 2.06196 -0.00004 -0.00003 -0.00009 -0.00012 2.06184 R12 2.06077 -0.00005 -0.00003 -0.00013 -0.00016 2.06061 R13 2.87793 0.00000 0.00000 -0.00006 -0.00006 2.87788 R14 2.06071 -0.00004 -0.00003 -0.00012 -0.00015 2.06056 R15 2.06129 -0.00004 -0.00003 -0.00010 -0.00013 2.06116 R16 2.05847 -0.00004 -0.00003 -0.00011 -0.00014 2.05833 R17 2.05389 -0.00005 -0.00003 -0.00013 -0.00016 2.05373 R18 2.05696 -0.00003 -0.00003 -0.00006 -0.00009 2.05687 R19 2.05869 -0.00004 -0.00002 -0.00012 -0.00015 2.05854 R20 2.45280 -0.00025 -0.00019 -0.00017 -0.00036 2.45244 R21 2.69932 0.00011 -0.00003 0.00033 0.00030 2.69962 R22 1.81824 -0.00016 -0.00008 -0.00028 -0.00036 1.81788 A1 1.89470 -0.00001 -0.00001 -0.00001 -0.00002 1.89468 A2 1.90283 -0.00001 0.00000 0.00001 0.00001 1.90285 A3 1.93821 0.00002 -0.00002 0.00021 0.00019 1.93840 A4 1.90154 0.00000 -0.00001 -0.00003 -0.00004 1.90149 A5 1.91049 -0.00001 0.00001 -0.00012 -0.00011 1.91038 A6 1.91560 0.00000 0.00004 -0.00007 -0.00003 1.91556 A7 1.94600 0.00002 0.00001 0.00011 0.00013 1.94613 A8 1.95587 0.00002 -0.00001 0.00015 0.00014 1.95601 A9 1.89794 -0.00001 0.00000 0.00008 0.00008 1.89802 A10 2.01503 -0.00003 0.00002 -0.00026 -0.00024 2.01479 A11 1.84584 0.00000 -0.00001 -0.00012 -0.00013 1.84571 A12 1.78945 0.00000 -0.00001 0.00003 0.00002 1.78947 A13 1.83988 0.00000 -0.00002 0.00004 0.00001 1.83989 A14 2.00774 0.00000 0.00002 -0.00005 -0.00003 2.00771 A15 1.95699 -0.00002 0.00000 -0.00020 -0.00020 1.95679 A16 1.90667 0.00000 -0.00003 0.00016 0.00013 1.90680 A17 1.75608 0.00001 0.00004 0.00009 0.00013 1.75621 A18 1.97308 0.00001 -0.00001 0.00001 0.00000 1.97308 A19 1.88237 -0.00001 0.00001 -0.00013 -0.00012 1.88225 A20 1.91052 -0.00002 -0.00004 -0.00011 -0.00015 1.91037 A21 1.96409 0.00003 0.00000 0.00014 0.00014 1.96423 A22 1.86066 0.00001 0.00003 0.00010 0.00013 1.86079 A23 1.91822 0.00000 0.00002 0.00000 0.00002 1.91824 A24 1.92466 0.00000 -0.00002 0.00000 -0.00002 1.92464 A25 1.94573 -0.00002 -0.00005 -0.00008 -0.00013 1.94560 A26 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A27 1.93523 0.00002 0.00004 0.00008 0.00012 1.93534 A28 1.87467 0.00001 0.00004 0.00006 0.00010 1.87478 A29 1.88419 0.00000 -0.00001 -0.00004 -0.00005 1.88414 A30 1.88395 -0.00001 -0.00001 -0.00003 -0.00004 1.88392 A31 1.91219 0.00002 0.00005 0.00013 0.00018 1.91237 A32 1.94516 -0.00002 0.00006 -0.00023 -0.00017 1.94499 A33 1.91561 0.00002 -0.00004 0.00019 0.00015 1.91575 A34 1.89711 -0.00001 -0.00003 -0.00004 -0.00007 1.89705 A35 1.90265 -0.00002 -0.00005 -0.00008 -0.00013 1.90252 A36 1.89050 0.00000 0.00000 0.00003 0.00003 1.89053 A37 1.98596 -0.00002 0.00013 -0.00009 0.00003 1.98599 A38 1.91699 0.00009 0.00003 0.00020 0.00024 1.91722 A39 1.76854 0.00006 0.00008 0.00013 0.00021 1.76875 D1 0.87711 0.00000 0.00037 -0.00134 -0.00097 0.87614 D2 -3.11708 -0.00001 0.00040 -0.00147 -0.00107 -3.11815 D3 -1.15140 0.00000 0.00038 -0.00131 -0.00093 -1.15233 D4 -1.21465 0.00000 0.00039 -0.00138 -0.00099 -1.21564 D5 1.07435 -0.00001 0.00042 -0.00151 -0.00109 1.07326 D6 3.04003 0.00000 0.00040 -0.00135 -0.00095 3.03907 D7 2.98234 0.00001 0.00038 -0.00123 -0.00085 2.98148 D8 -1.01185 -0.00001 0.00040 -0.00136 -0.00096 -1.01280 D9 0.95383 0.00000 0.00039 -0.00120 -0.00081 0.95302 D10 -1.16167 0.00000 0.00048 -0.00068 -0.00020 -1.16187 D11 3.02000 0.00000 0.00052 -0.00087 -0.00035 3.01965 D12 0.73320 0.00001 0.00051 -0.00064 -0.00013 0.73307 D13 2.86326 -0.00001 0.00047 -0.00077 -0.00030 2.86296 D14 0.76175 -0.00001 0.00051 -0.00096 -0.00045 0.76130 D15 -1.52506 -0.00001 0.00050 -0.00073 -0.00023 -1.52528 D16 0.89842 0.00000 0.00048 -0.00059 -0.00012 0.89830 D17 -1.20309 0.00000 0.00051 -0.00079 -0.00027 -1.20337 D18 2.79329 0.00000 0.00051 -0.00056 -0.00005 2.79324 D19 -1.18070 -0.00001 0.00073 -0.00172 -0.00099 -1.18168 D20 3.00220 0.00000 0.00070 -0.00161 -0.00091 3.00128 D21 0.90791 -0.00001 0.00068 -0.00162 -0.00094 0.90697 D22 1.07273 0.00001 0.00076 -0.00165 -0.00089 1.07184 D23 -1.02756 0.00001 0.00072 -0.00154 -0.00082 -1.02838 D24 -3.12184 0.00001 0.00070 -0.00155 -0.00085 -3.12269 D25 3.07024 -0.00001 0.00075 -0.00189 -0.00115 3.06909 D26 0.96995 -0.00001 0.00071 -0.00179 -0.00107 0.96887 D27 -1.12433 -0.00001 0.00069 -0.00180 -0.00110 -1.12544 D28 1.00235 0.00000 0.00045 -0.00098 -0.00053 1.00181 D29 -1.08958 -0.00002 0.00044 -0.00109 -0.00065 -1.09023 D30 3.07579 0.00001 0.00043 -0.00076 -0.00033 3.07545 D31 0.84542 0.00000 -0.00016 0.00055 0.00039 0.84581 D32 -1.17242 0.00001 -0.00018 0.00056 0.00038 -1.17204 D33 2.96412 0.00001 -0.00013 0.00055 0.00042 2.96454 D34 -1.21900 0.00000 -0.00013 0.00043 0.00030 -1.21870 D35 3.04634 0.00001 -0.00015 0.00044 0.00029 3.04663 D36 0.89969 0.00001 -0.00010 0.00042 0.00033 0.90002 D37 3.12448 -0.00001 -0.00016 0.00022 0.00006 3.12454 D38 1.10664 -0.00001 -0.00018 0.00023 0.00005 1.10669 D39 -1.04001 -0.00001 -0.00013 0.00022 0.00009 -1.03992 D40 1.22135 -0.00001 -0.00023 0.00011 -0.00011 1.22124 D41 -3.11397 -0.00001 -0.00023 0.00012 -0.00011 -3.11408 D42 -1.08291 0.00000 -0.00024 0.00036 0.00012 -1.08280 D43 1.03707 0.00000 -0.00006 0.00031 0.00025 1.03732 D44 -1.05224 0.00000 -0.00007 0.00028 0.00021 -1.05203 D45 3.13692 0.00000 -0.00008 0.00026 0.00018 3.13709 D46 3.13519 0.00000 -0.00003 0.00024 0.00020 3.13540 D47 1.04589 0.00000 -0.00005 0.00021 0.00016 1.04605 D48 -1.04814 0.00000 -0.00005 0.00018 0.00013 -1.04801 D49 -1.10164 0.00001 0.00000 0.00036 0.00036 -1.10129 D50 3.09224 0.00000 -0.00001 0.00033 0.00031 3.09255 D51 0.99821 0.00000 -0.00002 0.00030 0.00028 0.99849 D52 1.93291 0.00002 -0.00031 0.00288 0.00258 1.93549 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003631 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-2.599520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.733895 -0.650580 -1.800102 2 6 0 1.718775 -1.118370 -0.818182 3 1 0 1.229437 -2.085983 -0.903240 4 1 0 2.743626 -1.268704 -0.480604 5 6 0 0.970268 -0.260176 0.182724 6 6 0 -0.412920 0.169006 -0.360725 7 1 0 -0.200961 0.834503 -1.202111 8 6 0 -1.300782 0.892328 0.639206 9 1 0 -0.704201 1.674173 1.111710 10 1 0 -1.593415 0.202011 1.430951 11 6 0 -2.534948 1.503346 -0.010973 12 1 0 -3.147526 0.743551 -0.497219 13 1 0 -2.255311 2.233260 -0.771693 14 1 0 -3.153122 2.010016 0.728996 15 6 0 0.963199 -0.876083 1.568852 16 1 0 0.364806 -1.783263 1.561074 17 1 0 0.548878 -0.191207 2.306416 18 1 0 1.981069 -1.125036 1.866518 19 8 0 1.728175 0.997619 0.393305 20 8 0 1.933671 1.673483 -0.695366 21 8 0 -1.078264 -0.893497 -1.028416 22 8 0 -1.484768 -1.882613 -0.081191 23 1 0 -2.441160 -1.780778 -0.099964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087760 0.000000 3 H 1.766131 1.087640 0.000000 4 H 1.772769 1.089440 1.771816 0.000000 5 C 2.160356 1.516104 2.140106 2.145211 0.000000 6 C 2.711520 2.531941 2.841942 3.470614 1.546850 7 H 2.511320 2.765230 3.265670 3.689802 2.118459 8 C 4.188084 3.909553 4.201367 4.720303 2.587336 9 H 4.452801 4.170562 4.683776 4.804529 2.721869 10 H 4.715677 4.215757 4.318780 4.962557 2.888626 11 C 5.105232 5.061535 5.277312 5.980648 3.928622 12 H 5.241123 5.220215 5.227707 6.225360 4.292553 13 H 5.028710 5.198937 5.551273 6.110471 4.187183 14 H 6.112122 5.992990 6.216770 6.854544 4.738621 15 C 3.463333 2.515458 2.765136 2.743053 1.516820 16 H 3.801957 2.817122 2.629082 3.176792 2.141548 17 H 4.298695 3.462860 3.788829 3.707479 2.166193 18 H 3.705443 2.697491 3.026537 2.472067 2.145894 19 O 2.743652 2.438278 3.382066 2.632694 1.483515 20 O 2.581011 2.802803 3.830501 3.059185 2.332000 21 O 2.926216 2.813928 2.600611 3.879139 2.462608 22 O 3.851279 3.374894 2.843244 4.291355 2.954515 23 H 4.647461 4.273134 3.769839 5.223897 3.745662 6 7 8 9 10 6 C 0.000000 7 H 1.093501 0.000000 8 C 1.520314 2.145554 0.000000 9 H 2.125662 2.512383 1.091078 0.000000 10 H 2.145871 3.044995 1.090428 1.749251 0.000000 11 C 2.530967 2.704378 1.522906 2.154353 2.158495 12 H 2.797642 3.031071 2.173490 3.069942 2.535028 13 H 2.797221 2.522328 2.167916 2.503144 3.068505 14 H 3.476423 3.718368 2.165284 2.501295 2.488837 15 C 2.590209 3.458267 3.019458 3.081072 2.778053 16 H 2.847723 3.848115 3.283719 3.646720 2.791572 17 H 2.858050 3.731501 2.715672 2.545029 2.347441 18 H 3.516580 4.244706 4.043092 3.951706 3.837669 19 O 2.416495 2.508690 3.040745 2.624935 3.569687 20 O 2.807477 2.348900 3.585104 3.197483 4.373419 21 O 1.420354 1.945717 2.453497 3.363479 2.741169 22 O 2.331552 3.207389 2.872824 3.831843 2.577602 23 H 2.825492 3.615648 2.998721 4.052390 2.644584 11 12 13 14 15 11 C 0.000000 12 H 1.090401 0.000000 13 H 1.090719 1.758015 0.000000 14 H 1.089223 1.762829 1.762943 0.000000 15 C 4.516034 4.877491 5.050245 5.096962 0.000000 16 H 4.656362 4.791433 5.332849 5.239956 1.086789 17 H 4.213287 4.732604 4.818327 4.586768 1.088447 18 H 5.552276 5.948222 6.015415 6.122289 1.089331 19 O 4.312009 4.962866 4.330380 4.996469 2.340482 20 O 4.523926 5.169390 4.226908 5.293159 3.545248 21 O 2.983618 2.691457 3.350814 3.977929 3.303585 22 O 3.545775 3.136013 4.243930 4.311886 3.119020 23 H 3.286667 2.651226 4.074096 3.945146 3.897830 16 17 18 19 20 16 H 0.000000 17 H 1.767501 0.000000 18 H 1.771684 1.765423 0.000000 19 O 3.309949 2.542448 2.596146 0.000000 20 O 4.416102 3.795447 3.794365 1.297778 0.000000 21 O 3.095092 3.776494 4.218266 3.670655 3.971405 22 O 2.475445 3.563318 4.047162 4.340955 4.970790 23 H 3.260751 4.154242 4.883969 5.034496 5.605851 21 22 23 21 O 0.000000 22 O 1.428577 0.000000 23 H 1.872638 0.961981 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.720202 -0.689367 -1.783899 2 6 0 1.708495 -1.136843 -0.792511 3 1 0 1.216504 -2.104802 -0.855432 4 1 0 2.734531 -1.282709 -0.456574 5 6 0 0.966610 -0.256440 0.193932 6 6 0 -0.418050 0.164858 -0.351934 7 1 0 -0.208397 0.812407 -1.207779 8 6 0 -1.299609 0.910738 0.636939 9 1 0 -0.699032 1.700669 1.090554 10 1 0 -1.590221 0.237552 1.444031 11 6 0 -2.535313 1.511276 -0.020049 12 1 0 -3.151898 0.743148 -0.487782 13 1 0 -2.257461 2.224721 -0.796877 14 1 0 -3.148890 2.034551 0.712149 15 6 0 0.964463 -0.843716 1.592447 16 1 0 0.363914 -1.749401 1.606041 17 1 0 0.555143 -0.142820 2.317650 18 1 0 1.983103 -1.088983 1.890539 19 8 0 1.728425 1.003564 0.375163 20 8 0 1.930503 1.656411 -0.728096 21 8 0 -1.088944 -0.909513 -0.994610 22 8 0 -1.493413 -1.877962 -0.025412 23 1 0 -2.449638 -1.774201 -0.041929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6309220 1.0855360 0.8579374 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9821143786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.9655500640 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000063 0.000060 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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. SCF Done: E(UwB97XD) = -537.182696213 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000845 -0.000002771 -0.000006835 2 6 -0.000004847 0.000010965 0.000005717 3 1 -0.000001247 -0.000009527 -0.000000391 4 1 0.000005907 -0.000000977 0.000003914 5 6 0.000016947 0.000009832 -0.000010033 6 6 -0.000027402 -0.000036530 0.000025371 7 1 -0.000002414 -0.000002289 -0.000013848 8 6 0.000004853 0.000017668 0.000006437 9 1 0.000002227 0.000006363 0.000004431 10 1 -0.000001951 -0.000005797 0.000000625 11 6 -0.000000649 0.000001515 -0.000011520 12 1 -0.000004480 -0.000005914 -0.000001070 13 1 0.000002348 0.000006717 -0.000001727 14 1 -0.000000822 0.000004073 0.000005188 15 6 0.000004523 0.000001120 0.000001087 16 1 -0.000003166 -0.000005626 -0.000000361 17 1 -0.000000028 0.000005056 0.000001709 18 1 0.000007712 -0.000007902 0.000002788 19 8 0.000019759 0.000035562 -0.000034559 20 8 -0.000011683 -0.000040688 0.000051165 21 8 -0.000020786 0.000012577 -0.000033786 22 8 0.000035508 -0.000012270 0.000020795 23 1 -0.000019465 0.000018843 -0.000015098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051165 RMS 0.000015502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065192 RMS 0.000009731 Search for a local minimum. Step number 9 out of a maximum of 123 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 9 DE= -2.53D-07 DEPred=-2.60D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.26D-03 DXMaxT set to 6.19D-01 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00182 0.00321 0.00359 0.00416 0.00432 Eigenvalues --- 0.00567 0.00858 0.01635 0.03495 0.03684 Eigenvalues --- 0.04288 0.04729 0.04872 0.05434 0.05497 Eigenvalues --- 0.05646 0.05659 0.05761 0.05799 0.06549 Eigenvalues --- 0.07872 0.08149 0.08415 0.12177 0.15300 Eigenvalues --- 0.15690 0.15997 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16089 0.16123 0.16508 0.17238 Eigenvalues --- 0.18167 0.19358 0.20982 0.22056 0.26234 Eigenvalues --- 0.28037 0.29125 0.29630 0.29682 0.30301 Eigenvalues --- 0.30973 0.33465 0.34017 0.34039 0.34107 Eigenvalues --- 0.34168 0.34182 0.34220 0.34325 0.34395 Eigenvalues --- 0.34455 0.34554 0.35601 0.36208 0.37098 Eigenvalues --- 0.45397 0.50713 0.58876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.99834087D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97113 0.07707 -0.01930 -0.01801 -0.01090 Iteration 1 RMS(Cart)= 0.00030313 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00001 -0.00001 0.00000 0.00000 2.05557 R2 2.05534 0.00001 0.00000 0.00001 0.00001 2.05535 R3 2.05874 0.00001 0.00000 0.00000 0.00000 2.05875 R4 2.86502 0.00000 -0.00001 -0.00001 -0.00001 2.86501 R5 2.92312 0.00004 0.00000 0.00008 0.00009 2.92321 R6 2.86637 0.00001 -0.00001 0.00004 0.00003 2.86641 R7 2.80344 0.00000 -0.00001 -0.00004 -0.00004 2.80340 R8 2.06642 0.00001 -0.00001 0.00004 0.00003 2.06644 R9 2.87298 0.00001 -0.00002 0.00003 0.00001 2.87299 R10 2.68408 0.00000 0.00002 -0.00002 0.00000 2.68408 R11 2.06184 0.00001 0.00000 0.00000 0.00001 2.06185 R12 2.06061 0.00001 0.00000 0.00000 0.00000 2.06060 R13 2.87788 0.00001 -0.00002 0.00004 0.00002 2.87790 R14 2.06056 0.00001 0.00000 0.00001 0.00001 2.06056 R15 2.06116 0.00001 0.00000 0.00000 0.00000 2.06116 R16 2.05833 0.00001 0.00000 0.00000 0.00000 2.05833 R17 2.05373 0.00001 0.00000 0.00000 0.00000 2.05373 R18 2.05687 0.00000 0.00000 0.00001 0.00000 2.05687 R19 2.05854 0.00001 0.00000 0.00001 0.00001 2.05855 R20 2.45244 -0.00007 0.00005 -0.00017 -0.00012 2.45232 R21 2.69962 0.00000 -0.00001 0.00004 0.00003 2.69965 R22 1.81788 0.00002 0.00000 -0.00001 0.00000 1.81788 A1 1.89468 0.00000 0.00001 -0.00002 -0.00001 1.89467 A2 1.90285 0.00000 0.00001 0.00000 0.00001 1.90285 A3 1.93840 0.00001 0.00000 0.00008 0.00008 1.93848 A4 1.90149 0.00000 0.00001 -0.00003 -0.00002 1.90147 A5 1.91038 0.00000 -0.00001 0.00000 -0.00001 1.91037 A6 1.91556 0.00000 -0.00001 -0.00003 -0.00004 1.91552 A7 1.94613 0.00000 0.00000 0.00002 0.00002 1.94615 A8 1.95601 0.00000 -0.00002 -0.00001 -0.00003 1.95598 A9 1.89802 0.00000 0.00002 0.00000 0.00001 1.89803 A10 2.01479 0.00001 -0.00001 0.00003 0.00002 2.01481 A11 1.84571 0.00000 0.00001 0.00001 0.00002 1.84573 A12 1.78947 -0.00001 0.00001 -0.00006 -0.00006 1.78941 A13 1.83989 0.00000 -0.00001 -0.00005 -0.00006 1.83983 A14 2.00771 0.00000 0.00001 0.00005 0.00007 2.00777 A15 1.95679 0.00001 0.00001 0.00009 0.00010 1.95688 A16 1.90680 0.00000 -0.00001 -0.00003 -0.00004 1.90677 A17 1.75621 -0.00001 -0.00002 -0.00016 -0.00018 1.75603 A18 1.97308 0.00000 0.00001 0.00006 0.00007 1.97315 A19 1.88225 0.00000 -0.00001 0.00004 0.00003 1.88227 A20 1.91037 0.00000 0.00001 -0.00006 -0.00005 1.91032 A21 1.96423 -0.00001 0.00000 -0.00001 -0.00001 1.96422 A22 1.86079 0.00000 0.00000 0.00003 0.00004 1.86082 A23 1.91824 0.00000 -0.00001 0.00003 0.00002 1.91826 A24 1.92464 0.00000 0.00000 -0.00002 -0.00002 1.92462 A25 1.94560 0.00000 0.00001 -0.00002 -0.00002 1.94558 A26 1.93745 0.00000 0.00000 0.00002 0.00002 1.93746 A27 1.93534 0.00000 -0.00001 -0.00001 -0.00002 1.93533 A28 1.87478 0.00000 -0.00001 0.00005 0.00004 1.87482 A29 1.88414 0.00000 0.00000 -0.00001 -0.00001 1.88413 A30 1.88392 0.00000 0.00001 -0.00002 -0.00001 1.88390 A31 1.91237 0.00000 -0.00001 0.00003 0.00002 1.91239 A32 1.94499 0.00000 -0.00002 -0.00003 -0.00006 1.94493 A33 1.91575 0.00000 0.00001 0.00004 0.00004 1.91580 A34 1.89705 0.00000 0.00001 0.00000 0.00001 1.89706 A35 1.90252 0.00000 0.00001 -0.00005 -0.00003 1.90249 A36 1.89053 0.00000 0.00000 0.00001 0.00001 1.89054 A37 1.98599 -0.00002 0.00002 -0.00010 -0.00008 1.98591 A38 1.91722 -0.00003 -0.00002 -0.00007 -0.00008 1.91714 A39 1.76875 -0.00004 -0.00004 -0.00018 -0.00022 1.76853 D1 0.87614 0.00000 -0.00013 -0.00041 -0.00054 0.87560 D2 -3.11815 0.00000 -0.00016 -0.00035 -0.00051 -3.11866 D3 -1.15233 -0.00001 -0.00015 -0.00044 -0.00059 -1.15292 D4 -1.21564 0.00000 -0.00013 -0.00044 -0.00057 -1.21621 D5 1.07326 0.00000 -0.00016 -0.00038 -0.00054 1.07271 D6 3.03907 -0.00001 -0.00015 -0.00046 -0.00062 3.03846 D7 2.98148 0.00000 -0.00013 -0.00038 -0.00051 2.98098 D8 -1.01280 0.00000 -0.00016 -0.00032 -0.00048 -1.01329 D9 0.95302 0.00000 -0.00015 -0.00041 -0.00056 0.95246 D10 -1.16187 0.00000 0.00000 0.00015 0.00015 -1.16171 D11 3.01965 0.00000 0.00001 0.00020 0.00020 3.01986 D12 0.73307 -0.00001 -0.00002 -0.00003 -0.00005 0.73302 D13 2.86296 0.00000 0.00004 0.00011 0.00015 2.86311 D14 0.76130 0.00000 0.00004 0.00016 0.00020 0.76150 D15 -1.52528 0.00000 0.00002 -0.00007 -0.00005 -1.52534 D16 0.89830 0.00000 0.00003 0.00017 0.00019 0.89849 D17 -1.20337 0.00001 0.00003 0.00021 0.00024 -1.20312 D18 2.79324 0.00000 0.00000 -0.00001 -0.00001 2.79323 D19 -1.18168 0.00000 -0.00027 -0.00034 -0.00061 -1.18229 D20 3.00128 0.00000 -0.00026 -0.00034 -0.00061 3.00067 D21 0.90697 0.00000 -0.00025 -0.00036 -0.00061 0.90636 D22 1.07184 0.00000 -0.00030 -0.00029 -0.00059 1.07125 D23 -1.02838 0.00000 -0.00029 -0.00029 -0.00058 -1.02896 D24 -3.12269 0.00000 -0.00028 -0.00031 -0.00059 -3.12328 D25 3.06909 0.00000 -0.00029 -0.00030 -0.00059 3.06851 D26 0.96887 0.00000 -0.00028 -0.00030 -0.00058 0.96829 D27 -1.12544 0.00000 -0.00027 -0.00032 -0.00059 -1.12602 D28 1.00181 0.00000 0.00000 -0.00017 -0.00018 1.00164 D29 -1.09023 0.00000 -0.00002 -0.00020 -0.00022 -1.09045 D30 3.07545 -0.00001 -0.00002 -0.00021 -0.00023 3.07522 D31 0.84581 -0.00001 -0.00001 0.00002 0.00001 0.84582 D32 -1.17204 -0.00001 -0.00001 -0.00001 -0.00002 -1.17206 D33 2.96454 0.00000 -0.00003 0.00007 0.00004 2.96458 D34 -1.21870 0.00000 0.00000 0.00007 0.00007 -1.21863 D35 3.04663 0.00000 -0.00001 0.00005 0.00004 3.04668 D36 0.90002 0.00000 -0.00002 0.00013 0.00011 0.90013 D37 3.12454 0.00001 0.00002 0.00026 0.00028 3.12482 D38 1.10669 0.00001 0.00002 0.00023 0.00025 1.10694 D39 -1.03992 0.00001 0.00001 0.00031 0.00032 -1.03960 D40 1.22124 0.00000 0.00006 0.00016 0.00022 1.22146 D41 -3.11408 0.00000 0.00004 0.00004 0.00009 -3.11399 D42 -1.08280 0.00000 0.00003 -0.00006 -0.00003 -1.08283 D43 1.03732 0.00000 0.00003 0.00004 0.00007 1.03739 D44 -1.05203 0.00000 0.00004 -0.00002 0.00002 -1.05201 D45 3.13709 0.00000 0.00004 0.00000 0.00004 3.13713 D46 3.13540 0.00000 0.00002 0.00010 0.00012 3.13551 D47 1.04605 0.00000 0.00002 0.00004 0.00006 1.04611 D48 -1.04801 0.00000 0.00002 0.00006 0.00008 -1.04793 D49 -1.10129 0.00000 0.00002 0.00014 0.00016 -1.10113 D50 3.09255 0.00000 0.00002 0.00008 0.00011 3.09266 D51 0.99849 0.00000 0.00002 0.00010 0.00012 0.99862 D52 1.93549 0.00000 -0.00025 0.00028 0.00003 1.93552 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-2.960496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5161 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5468 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4835 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5203 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4204 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0911 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0868 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2978 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4286 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5571 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.025 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0621 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9475 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4566 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7537 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.505 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.071 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7483 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.439 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7513 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.529 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.4178 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.0332 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.1156 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.2519 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.6235 -DE/DX = 0.0 ! ! A18 A(8,6,21) 113.0491 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.8448 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.4562 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5421 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6152 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9071 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.2737 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.4747 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0076 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8871 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.4168 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9532 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9404 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5708 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4397 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7645 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6928 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.0064 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3196 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.7888 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.8487 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3419 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.1989 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.6568 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.0237 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.6513 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.493 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.1261 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.8265 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.0292 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6039 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -66.5701 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 173.0134 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 42.0018 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 164.0358 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 43.6192 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -87.3923 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 51.4688 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -68.9477 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 160.0407 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.7054 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.9608 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 51.9657 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.412 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -58.9218 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.9169 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.8462 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.5123 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.4828 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 57.3997 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.4656 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.2105 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.4615 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.1527 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.8555 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -69.8265 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 174.5593 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.5675 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.023 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 63.4088 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -59.583 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 69.9719 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -178.4237 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -62.0397 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.4338 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.277 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.7422 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.6449 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.9341 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.0466 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.099 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.1902 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2094 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 110.8954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.733895 -0.650580 -1.800102 2 6 0 1.718775 -1.118370 -0.818182 3 1 0 1.229437 -2.085983 -0.903240 4 1 0 2.743626 -1.268704 -0.480604 5 6 0 0.970268 -0.260176 0.182724 6 6 0 -0.412920 0.169006 -0.360725 7 1 0 -0.200961 0.834503 -1.202111 8 6 0 -1.300782 0.892328 0.639206 9 1 0 -0.704201 1.674173 1.111710 10 1 0 -1.593415 0.202011 1.430951 11 6 0 -2.534948 1.503346 -0.010973 12 1 0 -3.147526 0.743551 -0.497219 13 1 0 -2.255311 2.233260 -0.771693 14 1 0 -3.153122 2.010016 0.728996 15 6 0 0.963199 -0.876083 1.568852 16 1 0 0.364806 -1.783263 1.561074 17 1 0 0.548878 -0.191207 2.306416 18 1 0 1.981069 -1.125036 1.866518 19 8 0 1.728175 0.997619 0.393305 20 8 0 1.933671 1.673483 -0.695366 21 8 0 -1.078264 -0.893497 -1.028416 22 8 0 -1.484768 -1.882613 -0.081191 23 1 0 -2.441160 -1.780778 -0.099964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087760 0.000000 3 H 1.766131 1.087640 0.000000 4 H 1.772769 1.089440 1.771816 0.000000 5 C 2.160356 1.516104 2.140106 2.145211 0.000000 6 C 2.711520 2.531941 2.841942 3.470614 1.546850 7 H 2.511320 2.765230 3.265670 3.689802 2.118459 8 C 4.188084 3.909553 4.201367 4.720303 2.587336 9 H 4.452801 4.170562 4.683776 4.804529 2.721869 10 H 4.715677 4.215757 4.318780 4.962557 2.888626 11 C 5.105232 5.061535 5.277312 5.980648 3.928622 12 H 5.241123 5.220215 5.227707 6.225360 4.292553 13 H 5.028710 5.198937 5.551273 6.110471 4.187183 14 H 6.112122 5.992990 6.216770 6.854544 4.738621 15 C 3.463333 2.515458 2.765136 2.743053 1.516820 16 H 3.801957 2.817122 2.629082 3.176792 2.141548 17 H 4.298695 3.462860 3.788829 3.707479 2.166193 18 H 3.705443 2.697491 3.026537 2.472067 2.145894 19 O 2.743652 2.438278 3.382066 2.632694 1.483515 20 O 2.581011 2.802803 3.830501 3.059185 2.332000 21 O 2.926216 2.813928 2.600611 3.879139 2.462608 22 O 3.851279 3.374894 2.843244 4.291355 2.954515 23 H 4.647461 4.273134 3.769839 5.223897 3.745662 6 7 8 9 10 6 C 0.000000 7 H 1.093501 0.000000 8 C 1.520314 2.145554 0.000000 9 H 2.125662 2.512383 1.091078 0.000000 10 H 2.145871 3.044995 1.090428 1.749251 0.000000 11 C 2.530967 2.704378 1.522906 2.154353 2.158495 12 H 2.797642 3.031071 2.173490 3.069942 2.535028 13 H 2.797221 2.522328 2.167916 2.503144 3.068505 14 H 3.476423 3.718368 2.165284 2.501295 2.488837 15 C 2.590209 3.458267 3.019458 3.081072 2.778053 16 H 2.847723 3.848115 3.283719 3.646720 2.791572 17 H 2.858050 3.731501 2.715672 2.545029 2.347441 18 H 3.516580 4.244706 4.043092 3.951706 3.837669 19 O 2.416495 2.508690 3.040745 2.624935 3.569687 20 O 2.807477 2.348900 3.585104 3.197483 4.373419 21 O 1.420354 1.945717 2.453497 3.363479 2.741169 22 O 2.331552 3.207389 2.872824 3.831843 2.577602 23 H 2.825492 3.615648 2.998721 4.052390 2.644584 11 12 13 14 15 11 C 0.000000 12 H 1.090401 0.000000 13 H 1.090719 1.758015 0.000000 14 H 1.089223 1.762829 1.762943 0.000000 15 C 4.516034 4.877491 5.050245 5.096962 0.000000 16 H 4.656362 4.791433 5.332849 5.239956 1.086789 17 H 4.213287 4.732604 4.818327 4.586768 1.088447 18 H 5.552276 5.948222 6.015415 6.122289 1.089331 19 O 4.312009 4.962866 4.330380 4.996469 2.340482 20 O 4.523926 5.169390 4.226908 5.293159 3.545248 21 O 2.983618 2.691457 3.350814 3.977929 3.303585 22 O 3.545775 3.136013 4.243930 4.311886 3.119020 23 H 3.286667 2.651226 4.074096 3.945146 3.897830 16 17 18 19 20 16 H 0.000000 17 H 1.767501 0.000000 18 H 1.771684 1.765423 0.000000 19 O 3.309949 2.542448 2.596146 0.000000 20 O 4.416102 3.795447 3.794365 1.297778 0.000000 21 O 3.095092 3.776494 4.218266 3.670655 3.971405 22 O 2.475445 3.563318 4.047162 4.340955 4.970790 23 H 3.260751 4.154242 4.883969 5.034496 5.605851 21 22 23 21 O 0.000000 22 O 1.428577 0.000000 23 H 1.872638 0.961981 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.720202 -0.689367 -1.783899 2 6 0 1.708495 -1.136843 -0.792511 3 1 0 1.216504 -2.104802 -0.855432 4 1 0 2.734531 -1.282709 -0.456574 5 6 0 0.966610 -0.256440 0.193932 6 6 0 -0.418050 0.164858 -0.351934 7 1 0 -0.208397 0.812407 -1.207779 8 6 0 -1.299609 0.910738 0.636939 9 1 0 -0.699032 1.700669 1.090554 10 1 0 -1.590221 0.237552 1.444031 11 6 0 -2.535313 1.511276 -0.020049 12 1 0 -3.151898 0.743148 -0.487782 13 1 0 -2.257461 2.224721 -0.796877 14 1 0 -3.148890 2.034551 0.712149 15 6 0 0.964463 -0.843716 1.592447 16 1 0 0.363914 -1.749401 1.606041 17 1 0 0.555143 -0.142820 2.317650 18 1 0 1.983103 -1.088983 1.890539 19 8 0 1.728425 1.003564 0.375163 20 8 0 1.930503 1.656411 -0.728096 21 8 0 -1.088944 -0.909513 -0.994610 22 8 0 -1.493413 -1.877962 -0.025412 23 1 0 -2.449638 -1.774201 -0.041929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6309220 1.0855360 0.8579374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.37057 -19.32465 -19.32099 -19.32077 -10.36401 Alpha occ. eigenvalues -- -10.35160 -10.29287 -10.28442 -10.28286 -10.28021 Alpha occ. eigenvalues -- -1.30659 -1.24700 -1.03666 -0.99075 -0.89204 Alpha occ. eigenvalues -- -0.86910 -0.80291 -0.78871 -0.71143 -0.67855 Alpha occ. eigenvalues -- -0.64180 -0.61190 -0.58858 -0.58624 -0.57028 Alpha occ. eigenvalues -- -0.56549 -0.54392 -0.51665 -0.50450 -0.49517 Alpha occ. eigenvalues -- -0.48459 -0.47701 -0.46549 -0.45187 -0.44202 Alpha occ. eigenvalues -- -0.43712 -0.42335 -0.40271 -0.37495 -0.36378 Alpha occ. eigenvalues -- -0.35133 Alpha virt. eigenvalues -- 0.02511 0.03493 0.03795 0.04021 0.05180 Alpha virt. eigenvalues -- 0.05369 0.05735 0.05950 0.06387 0.07455 Alpha virt. eigenvalues -- 0.07872 0.08189 0.08919 0.09369 0.10468 Alpha virt. eigenvalues -- 0.10713 0.10975 0.11367 0.11866 0.12468 Alpha virt. eigenvalues -- 0.12628 0.13087 0.13539 0.13626 0.14116 Alpha virt. eigenvalues -- 0.14381 0.14985 0.15238 0.15624 0.16130 Alpha virt. eigenvalues -- 0.16991 0.17421 0.18000 0.18149 0.18566 Alpha virt. eigenvalues -- 0.18655 0.19384 0.20217 0.20550 0.21079 Alpha virt. eigenvalues -- 0.21543 0.22009 0.22126 0.23040 0.23307 Alpha virt. eigenvalues -- 0.23606 0.24174 0.24701 0.25140 0.25395 Alpha virt. eigenvalues -- 0.26014 0.26522 0.26820 0.27157 0.27770 Alpha virt. eigenvalues -- 0.28058 0.28733 0.28924 0.29396 0.30134 Alpha virt. eigenvalues -- 0.30354 0.30641 0.30974 0.31480 0.32583 Alpha virt. eigenvalues -- 0.32994 0.33327 0.33684 0.33919 0.34805 Alpha virt. eigenvalues -- 0.35046 0.35585 0.35830 0.36658 0.37050 Alpha virt. eigenvalues -- 0.37207 0.37775 0.37885 0.38493 0.38780 Alpha virt. eigenvalues -- 0.39108 0.39764 0.40062 0.40211 0.40821 Alpha virt. eigenvalues -- 0.41249 0.41466 0.42057 0.42539 0.42754 Alpha virt. eigenvalues -- 0.43405 0.43993 0.44063 0.44741 0.45068 Alpha virt. eigenvalues -- 0.45493 0.45647 0.46630 0.46885 0.47597 Alpha virt. eigenvalues -- 0.47677 0.47861 0.48630 0.49183 0.49399 Alpha virt. eigenvalues -- 0.50156 0.50253 0.51146 0.51288 0.51568 Alpha virt. eigenvalues -- 0.52419 0.52886 0.53424 0.53961 0.54031 Alpha virt. eigenvalues -- 0.55138 0.55377 0.55691 0.56281 0.56801 Alpha virt. eigenvalues -- 0.57216 0.57414 0.57864 0.58347 0.58645 Alpha virt. eigenvalues -- 0.59558 0.59825 0.60538 0.61335 0.61968 Alpha virt. eigenvalues -- 0.62503 0.62814 0.63814 0.63960 0.64269 Alpha virt. eigenvalues -- 0.65759 0.66439 0.67170 0.67908 0.68607 Alpha virt. eigenvalues -- 0.68856 0.69254 0.70344 0.70519 0.71337 Alpha virt. eigenvalues -- 0.72486 0.72552 0.73833 0.74108 0.74695 Alpha virt. eigenvalues -- 0.75060 0.75978 0.76892 0.77074 0.77613 Alpha virt. eigenvalues -- 0.78736 0.79834 0.80051 0.80319 0.80696 Alpha virt. eigenvalues -- 0.81026 0.81410 0.82288 0.82569 0.83124 Alpha virt. eigenvalues -- 0.84213 0.84336 0.84467 0.85230 0.85752 Alpha virt. eigenvalues -- 0.86459 0.86819 0.87657 0.88451 0.88693 Alpha virt. eigenvalues -- 0.88994 0.89661 0.90714 0.91442 0.91746 Alpha virt. eigenvalues -- 0.92142 0.92493 0.93508 0.94137 0.94433 Alpha virt. eigenvalues -- 0.95032 0.95207 0.96131 0.96873 0.97180 Alpha virt. eigenvalues -- 0.98093 0.98184 0.98368 0.99555 0.99931 Alpha virt. eigenvalues -- 1.00221 1.00857 1.01860 1.02080 1.03149 Alpha virt. eigenvalues -- 1.03283 1.04376 1.04525 1.04809 1.05952 Alpha virt. eigenvalues -- 1.05990 1.06840 1.07879 1.08205 1.09598 Alpha virt. eigenvalues -- 1.09702 1.10581 1.10606 1.11489 1.11987 Alpha virt. eigenvalues -- 1.12928 1.13077 1.13360 1.14402 1.14825 Alpha virt. eigenvalues -- 1.15453 1.15964 1.16899 1.17097 1.18068 Alpha virt. eigenvalues -- 1.18197 1.19359 1.20561 1.20900 1.21222 Alpha virt. eigenvalues -- 1.22016 1.23000 1.23238 1.24162 1.24636 Alpha virt. eigenvalues -- 1.25309 1.26807 1.27150 1.28042 1.29069 Alpha virt. eigenvalues -- 1.29462 1.30279 1.30842 1.31838 1.32628 Alpha virt. eigenvalues -- 1.33280 1.33622 1.33690 1.34788 1.35237 Alpha virt. eigenvalues -- 1.36503 1.37130 1.37854 1.38715 1.39640 Alpha virt. eigenvalues -- 1.39954 1.40745 1.41522 1.42205 1.42585 Alpha virt. eigenvalues -- 1.43527 1.44146 1.44698 1.45294 1.46573 Alpha virt. eigenvalues -- 1.47212 1.47611 1.48410 1.49109 1.49460 Alpha virt. eigenvalues -- 1.50148 1.50485 1.51012 1.51914 1.53372 Alpha virt. eigenvalues -- 1.54103 1.54347 1.55331 1.55462 1.56443 Alpha virt. eigenvalues -- 1.57173 1.57981 1.58613 1.59165 1.59342 Alpha virt. eigenvalues -- 1.59860 1.61347 1.61634 1.62365 1.62805 Alpha virt. eigenvalues -- 1.63195 1.63670 1.64846 1.64888 1.65787 Alpha virt. eigenvalues -- 1.66432 1.67762 1.67951 1.68228 1.69643 Alpha virt. eigenvalues -- 1.70195 1.70424 1.70977 1.71277 1.72404 Alpha virt. eigenvalues -- 1.73728 1.74041 1.74593 1.75691 1.75871 Alpha virt. eigenvalues -- 1.76550 1.77358 1.77922 1.78528 1.79295 Alpha virt. eigenvalues -- 1.80436 1.80643 1.82577 1.82883 1.83208 Alpha virt. eigenvalues -- 1.84347 1.85085 1.85516 1.86123 1.86781 Alpha virt. eigenvalues -- 1.88736 1.89561 1.90189 1.90465 1.91591 Alpha virt. eigenvalues -- 1.92811 1.93145 1.93409 1.94165 1.95181 Alpha virt. eigenvalues -- 1.95496 1.96608 1.98300 1.98527 1.99440 Alpha virt. eigenvalues -- 1.99895 2.01240 2.02266 2.03330 2.04002 Alpha virt. eigenvalues -- 2.04862 2.05837 2.06310 2.08198 2.08397 Alpha virt. eigenvalues -- 2.08889 2.09345 2.10967 2.11820 2.12444 Alpha virt. eigenvalues -- 2.12887 2.13601 2.15114 2.15991 2.16452 Alpha virt. eigenvalues -- 2.16915 2.18591 2.19132 2.19826 2.20516 Alpha virt. eigenvalues -- 2.21704 2.22849 2.23208 2.24679 2.25242 Alpha virt. eigenvalues -- 2.25571 2.26590 2.28032 2.28549 2.30456 Alpha virt. eigenvalues -- 2.30690 2.32089 2.33058 2.34425 2.35160 Alpha virt. eigenvalues -- 2.35744 2.36311 2.37657 2.38615 2.39261 Alpha virt. eigenvalues -- 2.40139 2.40915 2.42074 2.43795 2.44561 Alpha virt. eigenvalues -- 2.45573 2.47500 2.48743 2.49720 2.51123 Alpha virt. eigenvalues -- 2.51830 2.54223 2.54984 2.57737 2.59176 Alpha virt. eigenvalues -- 2.60561 2.60695 2.62380 2.63627 2.64791 Alpha virt. eigenvalues -- 2.66355 2.68180 2.69626 2.70559 2.73257 Alpha virt. eigenvalues -- 2.76049 2.76624 2.78800 2.79664 2.82442 Alpha virt. eigenvalues -- 2.82507 2.83659 2.85526 2.86333 2.88699 Alpha virt. eigenvalues -- 2.91593 2.94632 2.96277 2.97540 2.99213 Alpha virt. eigenvalues -- 3.00311 3.01661 3.04304 3.07160 3.08199 Alpha virt. eigenvalues -- 3.09111 3.12047 3.12465 3.14468 3.18295 Alpha virt. eigenvalues -- 3.20728 3.21390 3.24280 3.24719 3.26300 Alpha virt. eigenvalues -- 3.27344 3.27800 3.29859 3.30843 3.33132 Alpha virt. eigenvalues -- 3.33879 3.35630 3.36567 3.37318 3.39916 Alpha virt. eigenvalues -- 3.40664 3.41513 3.43457 3.44041 3.45744 Alpha virt. eigenvalues -- 3.46345 3.46623 3.48079 3.49665 3.50531 Alpha virt. eigenvalues -- 3.51597 3.52981 3.54514 3.55410 3.56828 Alpha virt. eigenvalues -- 3.57301 3.58119 3.59073 3.59799 3.61412 Alpha virt. eigenvalues -- 3.63529 3.64562 3.64885 3.65883 3.66195 Alpha virt. eigenvalues -- 3.67300 3.68042 3.68971 3.69695 3.71440 Alpha virt. eigenvalues -- 3.72306 3.73304 3.73718 3.74807 3.76627 Alpha virt. eigenvalues -- 3.78095 3.79793 3.80389 3.80803 3.81140 Alpha virt. eigenvalues -- 3.81663 3.83520 3.84371 3.85155 3.86226 Alpha virt. eigenvalues -- 3.86462 3.88502 3.89167 3.91571 3.92662 Alpha virt. eigenvalues -- 3.93018 3.94080 3.96189 3.96677 3.98353 Alpha virt. eigenvalues -- 3.98856 4.00392 4.01222 4.02651 4.02982 Alpha virt. eigenvalues -- 4.05443 4.05866 4.05986 4.07345 4.08932 Alpha virt. eigenvalues -- 4.09359 4.10141 4.12253 4.13064 4.14574 Alpha virt. eigenvalues -- 4.15690 4.17373 4.18263 4.18650 4.19400 Alpha virt. eigenvalues -- 4.21608 4.23004 4.24180 4.24750 4.27127 Alpha virt. eigenvalues -- 4.28638 4.29927 4.30866 4.32147 4.33382 Alpha virt. eigenvalues -- 4.35417 4.37034 4.37607 4.39093 4.40283 Alpha virt. eigenvalues -- 4.42458 4.42634 4.43830 4.45409 4.46024 Alpha virt. eigenvalues -- 4.48139 4.49652 4.51514 4.52188 4.53595 Alpha virt. eigenvalues -- 4.54315 4.56137 4.57209 4.58464 4.59172 Alpha virt. eigenvalues -- 4.60499 4.62192 4.63880 4.64708 4.65249 Alpha virt. eigenvalues -- 4.65992 4.67257 4.68385 4.69010 4.70226 Alpha virt. eigenvalues -- 4.70723 4.72786 4.75717 4.77119 4.77738 Alpha virt. eigenvalues -- 4.78993 4.80752 4.82237 4.84266 4.86383 Alpha virt. eigenvalues -- 4.87215 4.88971 4.89954 4.90806 4.91879 Alpha virt. eigenvalues -- 4.94185 4.95439 4.95925 4.97617 5.00525 Alpha virt. eigenvalues -- 5.02251 5.03193 5.04018 5.05820 5.06482 Alpha virt. eigenvalues -- 5.07431 5.09152 5.10892 5.12093 5.12758 Alpha virt. eigenvalues -- 5.14111 5.16397 5.17473 5.19411 5.20553 Alpha virt. eigenvalues -- 5.21244 5.23158 5.24314 5.25543 5.26629 Alpha virt. eigenvalues -- 5.27192 5.28551 5.30728 5.31403 5.32394 Alpha virt. eigenvalues -- 5.35710 5.37246 5.38663 5.39449 5.41656 Alpha virt. eigenvalues -- 5.45441 5.45970 5.46678 5.49011 5.50856 Alpha virt. eigenvalues -- 5.52844 5.54633 5.56276 5.58525 5.59654 Alpha virt. eigenvalues -- 5.61547 5.62214 5.64378 5.66747 5.71655 Alpha virt. eigenvalues -- 5.74022 5.75778 5.79654 5.81804 5.83806 Alpha virt. eigenvalues -- 5.87634 5.89968 5.90876 5.93011 5.94470 Alpha virt. eigenvalues -- 5.96947 5.98108 6.00383 6.02276 6.04002 Alpha virt. eigenvalues -- 6.05322 6.06609 6.08527 6.10606 6.12558 Alpha virt. eigenvalues -- 6.16978 6.24713 6.26258 6.29390 6.31876 Alpha virt. eigenvalues -- 6.35027 6.36940 6.40179 6.40853 6.47691 Alpha virt. eigenvalues -- 6.51493 6.52554 6.54248 6.56888 6.58649 Alpha virt. eigenvalues -- 6.59957 6.61414 6.63875 6.65801 6.68613 Alpha virt. eigenvalues -- 6.68937 6.71452 6.74031 6.75242 6.76331 Alpha virt. eigenvalues -- 6.78525 6.81081 6.83972 6.85878 6.86976 Alpha virt. eigenvalues -- 6.92182 6.93824 6.94669 7.00484 7.02528 Alpha virt. eigenvalues -- 7.04024 7.05779 7.09262 7.13321 7.15308 Alpha virt. eigenvalues -- 7.17233 7.22027 7.23030 7.28027 7.30682 Alpha virt. eigenvalues -- 7.36666 7.38628 7.46596 7.50846 7.56842 Alpha virt. eigenvalues -- 7.66438 7.76338 7.86603 7.91763 8.03082 Alpha virt. eigenvalues -- 8.25028 8.39146 8.44918 13.83368 15.62427 Alpha virt. eigenvalues -- 15.82847 16.06056 17.49753 17.87231 18.10435 Alpha virt. eigenvalues -- 18.30451 18.84938 19.85568 Beta occ. eigenvalues -- -19.36155 -19.32463 -19.32098 -19.30409 -10.36436 Beta occ. eigenvalues -- -10.35135 -10.29287 -10.28442 -10.28286 -10.28003 Beta occ. eigenvalues -- -1.27802 -1.24686 -1.03571 -0.96793 -0.88849 Beta occ. eigenvalues -- -0.85367 -0.80195 -0.78773 -0.71010 -0.67347 Beta occ. eigenvalues -- -0.63325 -0.60154 -0.58123 -0.56874 -0.56577 Beta occ. eigenvalues -- -0.56007 -0.51623 -0.50735 -0.49995 -0.49332 Beta occ. eigenvalues -- -0.48154 -0.46563 -0.46479 -0.45066 -0.44088 Beta occ. eigenvalues -- -0.43427 -0.42095 -0.39677 -0.36528 -0.34348 Beta virt. eigenvalues -- -0.03094 0.02518 0.03494 0.03809 0.04050 Beta virt. eigenvalues -- 0.05205 0.05386 0.05745 0.05953 0.06414 Beta virt. eigenvalues -- 0.07459 0.07907 0.08217 0.08943 0.09389 Beta virt. eigenvalues -- 0.10472 0.10737 0.11049 0.11414 0.11891 Beta virt. eigenvalues -- 0.12506 0.12687 0.13212 0.13583 0.13654 Beta virt. eigenvalues -- 0.14178 0.14394 0.14983 0.15280 0.15701 Beta virt. eigenvalues -- 0.16141 0.17073 0.17433 0.18145 0.18165 Beta virt. eigenvalues -- 0.18594 0.18707 0.19431 0.20272 0.20658 Beta virt. eigenvalues -- 0.21332 0.21625 0.22046 0.22599 0.23067 Beta virt. eigenvalues -- 0.23440 0.23718 0.24311 0.24714 0.25207 Beta virt. eigenvalues -- 0.25506 0.26049 0.26519 0.26852 0.27181 Beta virt. eigenvalues -- 0.27950 0.28157 0.28978 0.29124 0.29494 Beta virt. eigenvalues -- 0.30252 0.30443 0.30960 0.31055 0.31512 Beta virt. eigenvalues -- 0.32637 0.33088 0.33387 0.33707 0.33992 Beta virt. eigenvalues -- 0.34865 0.35057 0.35600 0.35861 0.36645 Beta virt. eigenvalues -- 0.37067 0.37216 0.37802 0.37924 0.38508 Beta virt. eigenvalues -- 0.38795 0.39129 0.39823 0.40079 0.40219 Beta virt. eigenvalues -- 0.40865 0.41292 0.41475 0.42075 0.42603 Beta virt. eigenvalues -- 0.42771 0.43431 0.44031 0.44089 0.44774 Beta virt. eigenvalues -- 0.45073 0.45551 0.45682 0.46662 0.46925 Beta virt. eigenvalues -- 0.47615 0.47685 0.47870 0.48645 0.49235 Beta virt. eigenvalues -- 0.49437 0.50187 0.50249 0.51174 0.51296 Beta virt. eigenvalues -- 0.51592 0.52431 0.52896 0.53463 0.53992 Beta virt. eigenvalues -- 0.54061 0.55152 0.55383 0.55711 0.56323 Beta virt. eigenvalues -- 0.56828 0.57243 0.57453 0.57895 0.58390 Beta virt. eigenvalues -- 0.58728 0.59589 0.59841 0.60544 0.61354 Beta virt. eigenvalues -- 0.61986 0.62568 0.62829 0.63861 0.64011 Beta virt. eigenvalues -- 0.64297 0.65861 0.66481 0.67221 0.67912 Beta virt. eigenvalues -- 0.68661 0.68863 0.69292 0.70352 0.70619 Beta virt. eigenvalues -- 0.71422 0.72541 0.72662 0.73943 0.74216 Beta virt. eigenvalues -- 0.74727 0.75105 0.76070 0.76892 0.77185 Beta virt. eigenvalues -- 0.77737 0.78843 0.79951 0.80077 0.80373 Beta virt. eigenvalues -- 0.80812 0.81093 0.81434 0.82389 0.82776 Beta virt. eigenvalues -- 0.83144 0.84253 0.84405 0.84540 0.85263 Beta virt. eigenvalues -- 0.85807 0.86528 0.86888 0.87708 0.88497 Beta virt. eigenvalues -- 0.88797 0.89094 0.89786 0.90741 0.91496 Beta virt. eigenvalues -- 0.91801 0.92233 0.92516 0.93561 0.94272 Beta virt. eigenvalues -- 0.94514 0.95078 0.95232 0.96222 0.97027 Beta virt. eigenvalues -- 0.97220 0.98153 0.98233 0.98416 0.99678 Beta virt. eigenvalues -- 1.00022 1.00247 1.00945 1.01954 1.02120 Beta virt. eigenvalues -- 1.03201 1.03316 1.04488 1.04569 1.04930 Beta virt. eigenvalues -- 1.05991 1.06092 1.06933 1.07930 1.08231 Beta virt. eigenvalues -- 1.09713 1.09728 1.10588 1.10678 1.11515 Beta virt. eigenvalues -- 1.12039 1.12953 1.13099 1.13430 1.14432 Beta virt. eigenvalues -- 1.14861 1.15482 1.16034 1.16913 1.17148 Beta virt. eigenvalues -- 1.18099 1.18274 1.19394 1.20637 1.21025 Beta virt. eigenvalues -- 1.21321 1.22051 1.23007 1.23258 1.24196 Beta virt. eigenvalues -- 1.24673 1.25335 1.26867 1.27161 1.28100 Beta virt. eigenvalues -- 1.29094 1.29524 1.30366 1.30852 1.31932 Beta virt. eigenvalues -- 1.32714 1.33318 1.33685 1.33728 1.34883 Beta virt. eigenvalues -- 1.35254 1.36554 1.37184 1.37899 1.38817 Beta virt. eigenvalues -- 1.39666 1.39987 1.40821 1.41549 1.42245 Beta virt. eigenvalues -- 1.42656 1.43633 1.44172 1.44740 1.45365 Beta virt. eigenvalues -- 1.46635 1.47366 1.47627 1.48513 1.49152 Beta virt. eigenvalues -- 1.49651 1.50314 1.50532 1.51217 1.52082 Beta virt. eigenvalues -- 1.53443 1.54142 1.54418 1.55371 1.55543 Beta virt. eigenvalues -- 1.56484 1.57297 1.58125 1.58725 1.59221 Beta virt. eigenvalues -- 1.59389 1.59898 1.61365 1.61655 1.62383 Beta virt. eigenvalues -- 1.62842 1.63248 1.63752 1.64904 1.64924 Beta virt. eigenvalues -- 1.65885 1.66518 1.67808 1.67967 1.68287 Beta virt. eigenvalues -- 1.69704 1.70275 1.70528 1.71008 1.71428 Beta virt. eigenvalues -- 1.72474 1.73773 1.74132 1.74685 1.75813 Beta virt. eigenvalues -- 1.75932 1.76625 1.77492 1.77988 1.78681 Beta virt. eigenvalues -- 1.79394 1.80477 1.80710 1.82639 1.82946 Beta virt. eigenvalues -- 1.83270 1.84396 1.85138 1.85549 1.86164 Beta virt. eigenvalues -- 1.86898 1.88807 1.89708 1.90238 1.90507 Beta virt. eigenvalues -- 1.91692 1.92851 1.93259 1.93517 1.94220 Beta virt. eigenvalues -- 1.95261 1.95677 1.96640 1.98527 1.98630 Beta virt. eigenvalues -- 1.99567 2.00045 2.01431 2.02318 2.03436 Beta virt. eigenvalues -- 2.04175 2.04988 2.05909 2.06437 2.08430 Beta virt. eigenvalues -- 2.08512 2.08934 2.09434 2.11184 2.12100 Beta virt. eigenvalues -- 2.12559 2.13018 2.13879 2.15234 2.16207 Beta virt. eigenvalues -- 2.16587 2.17107 2.18793 2.19927 2.20136 Beta virt. eigenvalues -- 2.21043 2.21884 2.23138 2.23685 2.24975 Beta virt. eigenvalues -- 2.25340 2.25891 2.26855 2.28231 2.28840 Beta virt. eigenvalues -- 2.30659 2.31055 2.32241 2.33302 2.34666 Beta virt. eigenvalues -- 2.35546 2.35925 2.36618 2.37942 2.38747 Beta virt. eigenvalues -- 2.39522 2.40282 2.41386 2.42248 2.43989 Beta virt. eigenvalues -- 2.44830 2.45786 2.47792 2.48874 2.49990 Beta virt. eigenvalues -- 2.51321 2.52155 2.54413 2.55186 2.57944 Beta virt. eigenvalues -- 2.59497 2.60715 2.61027 2.62671 2.64027 Beta virt. eigenvalues -- 2.65075 2.66563 2.68472 2.69756 2.70912 Beta virt. eigenvalues -- 2.73610 2.76277 2.76823 2.79096 2.79946 Beta virt. eigenvalues -- 2.82588 2.82722 2.83828 2.85669 2.86463 Beta virt. eigenvalues -- 2.88780 2.91812 2.94747 2.96552 2.97838 Beta virt. eigenvalues -- 2.99349 3.00505 3.01897 3.04588 3.07398 Beta virt. eigenvalues -- 3.08433 3.09408 3.12136 3.12691 3.14562 Beta virt. eigenvalues -- 3.18559 3.21041 3.21483 3.24446 3.25019 Beta virt. eigenvalues -- 3.26484 3.27525 3.27855 3.29955 3.31100 Beta virt. eigenvalues -- 3.33549 3.33998 3.35883 3.36675 3.37476 Beta virt. eigenvalues -- 3.40199 3.40835 3.41787 3.43589 3.44244 Beta virt. eigenvalues -- 3.45808 3.46429 3.46663 3.48091 3.49786 Beta virt. eigenvalues -- 3.50632 3.51741 3.53015 3.54561 3.55592 Beta virt. eigenvalues -- 3.56917 3.57352 3.58193 3.59121 3.59858 Beta virt. eigenvalues -- 3.61527 3.63580 3.64622 3.64907 3.65997 Beta virt. eigenvalues -- 3.66233 3.67329 3.68079 3.69036 3.69812 Beta virt. eigenvalues -- 3.71482 3.72329 3.73336 3.73808 3.74830 Beta virt. eigenvalues -- 3.76668 3.78172 3.79817 3.80418 3.80859 Beta virt. eigenvalues -- 3.81193 3.81727 3.83577 3.84435 3.85249 Beta virt. eigenvalues -- 3.86261 3.86520 3.88586 3.89275 3.91635 Beta virt. eigenvalues -- 3.92738 3.93067 3.94103 3.96264 3.96762 Beta virt. eigenvalues -- 3.98444 3.98904 4.00463 4.01312 4.02696 Beta virt. eigenvalues -- 4.03094 4.05467 4.05929 4.06055 4.07384 Beta virt. eigenvalues -- 4.08958 4.09400 4.10293 4.12303 4.13165 Beta virt. eigenvalues -- 4.14614 4.15732 4.17463 4.18347 4.18774 Beta virt. eigenvalues -- 4.19450 4.21703 4.23097 4.24236 4.24817 Beta virt. eigenvalues -- 4.27211 4.28705 4.29978 4.30953 4.32191 Beta virt. eigenvalues -- 4.33409 4.35541 4.37071 4.37677 4.39218 Beta virt. eigenvalues -- 4.40425 4.42548 4.42800 4.43948 4.45594 Beta virt. eigenvalues -- 4.46749 4.48228 4.49711 4.51660 4.52224 Beta virt. eigenvalues -- 4.53715 4.54540 4.56185 4.57816 4.58771 Beta virt. eigenvalues -- 4.59625 4.60616 4.62309 4.63966 4.64742 Beta virt. eigenvalues -- 4.65277 4.66101 4.67353 4.68424 4.69092 Beta virt. eigenvalues -- 4.70283 4.71687 4.73315 4.75879 4.77446 Beta virt. eigenvalues -- 4.78046 4.79077 4.80864 4.82554 4.84416 Beta virt. eigenvalues -- 4.86577 4.87622 4.89154 4.90154 4.91433 Beta virt. eigenvalues -- 4.92594 4.94272 4.95767 4.95967 4.97758 Beta virt. eigenvalues -- 5.00728 5.02324 5.03259 5.04054 5.05926 Beta virt. eigenvalues -- 5.06558 5.07460 5.09207 5.11060 5.12116 Beta virt. eigenvalues -- 5.12818 5.14282 5.16442 5.17517 5.19459 Beta virt. eigenvalues -- 5.20659 5.21352 5.23198 5.24361 5.25570 Beta virt. eigenvalues -- 5.26761 5.27229 5.28624 5.30829 5.31453 Beta virt. eigenvalues -- 5.32442 5.35788 5.37289 5.38742 5.39508 Beta virt. eigenvalues -- 5.41703 5.45466 5.46001 5.46701 5.49031 Beta virt. eigenvalues -- 5.50896 5.52884 5.54706 5.56321 5.58598 Beta virt. eigenvalues -- 5.59745 5.61620 5.62358 5.64476 5.66837 Beta virt. eigenvalues -- 5.71731 5.74132 5.75977 5.79700 5.81869 Beta virt. eigenvalues -- 5.84289 5.87907 5.90121 5.91276 5.93265 Beta virt. eigenvalues -- 5.94536 5.97095 5.98247 6.00699 6.02452 Beta virt. eigenvalues -- 6.04300 6.06321 6.07243 6.09500 6.10874 Beta virt. eigenvalues -- 6.13377 6.17086 6.25094 6.27547 6.30413 Beta virt. eigenvalues -- 6.34141 6.35938 6.39683 6.40346 6.42464 Beta virt. eigenvalues -- 6.47940 6.52021 6.53298 6.54781 6.58135 Beta virt. eigenvalues -- 6.59611 6.61029 6.61633 6.64670 6.66550 Beta virt. eigenvalues -- 6.69592 6.70901 6.71986 6.74279 6.76212 Beta virt. eigenvalues -- 6.77115 6.79186 6.81650 6.85180 6.89911 Beta virt. eigenvalues -- 6.91007 6.92560 6.94233 6.95817 7.01759 Beta virt. eigenvalues -- 7.03262 7.05522 7.07065 7.10920 7.13592 Beta virt. eigenvalues -- 7.15579 7.17668 7.23701 7.26663 7.29247 Beta virt. eigenvalues -- 7.30927 7.38414 7.40037 7.47617 7.53116 Beta virt. eigenvalues -- 7.57626 7.66510 7.76354 7.87617 7.91871 Beta virt. eigenvalues -- 8.04336 8.25038 8.39466 8.45615 13.86112 Beta virt. eigenvalues -- 15.62434 15.83264 16.06997 17.49755 17.87227 Beta virt. eigenvalues -- 18.10466 18.30473 18.84955 19.85597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375604 0.441317 -0.002360 -0.010662 -0.061969 -0.028907 2 C 0.441317 7.238510 0.390603 0.496936 -0.668229 -0.079140 3 H -0.002360 0.390603 0.355314 0.005090 -0.000693 -0.024921 4 H -0.010662 0.496936 0.005090 0.428532 -0.065179 -0.027454 5 C -0.061969 -0.668229 -0.000693 -0.065179 7.885909 -0.710684 6 C -0.028907 -0.079140 -0.024921 -0.027454 -0.710684 7.193399 7 H -0.031636 -0.147871 0.002858 -0.006596 -0.226896 -0.016226 8 C 0.004195 0.023980 0.004180 0.003593 -0.022563 -0.308181 9 H 0.001246 0.008412 0.001201 -0.000267 -0.032388 -0.083674 10 H -0.001022 0.004321 0.002296 0.000281 -0.020441 -0.071170 11 C 0.000172 -0.003124 -0.000155 0.000031 -0.055822 0.076959 12 H 0.000214 0.000552 0.000161 -0.000094 0.001514 -0.030638 13 H -0.000022 -0.000774 -0.000290 0.000151 0.012113 0.005886 14 H -0.000043 0.001265 0.000075 0.000023 -0.012853 0.015970 15 C 0.013863 -0.135094 -0.031631 -0.022259 -0.954724 -0.202973 16 H -0.002693 -0.028658 -0.001830 -0.000333 -0.073779 0.001730 17 H 0.003424 0.024053 -0.000659 -0.002871 0.015215 -0.136432 18 H 0.000770 -0.066306 -0.002075 -0.023150 -0.201601 0.052514 19 O 0.003228 0.000348 -0.001125 -0.014708 -0.467807 0.114089 20 O 0.017460 0.006291 -0.004338 -0.000284 -0.158744 0.044761 21 O 0.012405 -0.022253 -0.004712 0.000876 0.085653 -0.528541 22 O -0.001267 0.033091 -0.000828 0.001369 -0.071621 -0.095852 23 H -0.000131 -0.002993 0.000594 -0.000224 0.009117 -0.003526 7 8 9 10 11 12 1 H -0.031636 0.004195 0.001246 -0.001022 0.000172 0.000214 2 C -0.147871 0.023980 0.008412 0.004321 -0.003124 0.000552 3 H 0.002858 0.004180 0.001201 0.002296 -0.000155 0.000161 4 H -0.006596 0.003593 -0.000267 0.000281 0.000031 -0.000094 5 C -0.226896 -0.022563 -0.032388 -0.020441 -0.055822 0.001514 6 C -0.016226 -0.308181 -0.083674 -0.071170 0.076959 -0.030638 7 H 1.098217 -0.170175 0.015903 0.065741 -0.092113 -0.023486 8 C -0.170175 6.359151 0.327527 0.405568 -0.157709 -0.007377 9 H 0.015903 0.327527 0.502719 -0.041419 -0.138968 0.000268 10 H 0.065741 0.405568 -0.041419 0.681478 -0.119469 -0.018726 11 C -0.092113 -0.157709 -0.138968 -0.119469 6.438387 0.400916 12 H -0.023486 -0.007377 0.000268 -0.018726 0.400916 0.362633 13 H -0.032098 -0.000409 -0.023705 -0.011597 0.445134 0.011548 14 H 0.004111 -0.042066 -0.008301 -0.001574 0.431841 -0.010839 15 C 0.036930 -0.002048 -0.001289 -0.053937 -0.001555 0.002070 16 H 0.005228 0.006779 -0.002448 0.004131 0.000743 0.000228 17 H -0.012179 0.037802 0.010183 -0.035227 0.000942 0.000594 18 H 0.004547 -0.006655 -0.003944 0.000064 -0.000023 0.000123 19 O 0.000562 0.070027 -0.012570 0.006442 0.008612 0.000268 20 O -0.043814 0.011043 0.007962 -0.003954 0.000550 0.000485 21 O 0.072670 -0.007605 0.015486 -0.026159 0.005279 0.013804 22 O -0.020721 0.005522 -0.007179 0.026545 -0.002061 0.003698 23 H 0.001298 -0.005542 0.003294 0.003444 -0.004383 0.003894 13 14 15 16 17 18 1 H -0.000022 -0.000043 0.013863 -0.002693 0.003424 0.000770 2 C -0.000774 0.001265 -0.135094 -0.028658 0.024053 -0.066306 3 H -0.000290 0.000075 -0.031631 -0.001830 -0.000659 -0.002075 4 H 0.000151 0.000023 -0.022259 -0.000333 -0.002871 -0.023150 5 C 0.012113 -0.012853 -0.954724 -0.073779 0.015215 -0.201601 6 C 0.005886 0.015970 -0.202973 0.001730 -0.136432 0.052514 7 H -0.032098 0.004111 0.036930 0.005228 -0.012179 0.004547 8 C -0.000409 -0.042066 -0.002048 0.006779 0.037802 -0.006655 9 H -0.023705 -0.008301 -0.001289 -0.002448 0.010183 -0.003944 10 H -0.011597 -0.001574 -0.053937 0.004131 -0.035227 0.000064 11 C 0.445134 0.431841 -0.001555 0.000743 0.000942 -0.000023 12 H 0.011548 -0.010839 0.002070 0.000228 0.000594 0.000123 13 H 0.371418 -0.002641 -0.000405 0.000222 0.000568 -0.000155 14 H -0.002641 0.366958 0.001760 -0.000059 0.000034 -0.000017 15 C -0.000405 0.001760 7.238074 0.387924 0.394317 0.543293 16 H 0.000222 -0.000059 0.387924 0.398454 -0.041517 0.005170 17 H 0.000568 0.000034 0.394317 -0.041517 0.486052 -0.030291 18 H -0.000155 -0.000017 0.543293 0.005170 -0.030291 0.515252 19 O 0.001844 0.000449 0.051090 0.004921 0.021253 0.026317 20 O 0.001052 0.000213 0.017804 0.000144 -0.005978 -0.000757 21 O -0.009104 -0.003498 0.061692 0.000137 0.011836 -0.000278 22 O 0.000641 0.003220 0.004570 0.005368 -0.000747 0.000990 23 H -0.001290 -0.000140 0.005478 -0.002354 0.000236 -0.000157 19 20 21 22 23 1 H 0.003228 0.017460 0.012405 -0.001267 -0.000131 2 C 0.000348 0.006291 -0.022253 0.033091 -0.002993 3 H -0.001125 -0.004338 -0.004712 -0.000828 0.000594 4 H -0.014708 -0.000284 0.000876 0.001369 -0.000224 5 C -0.467807 -0.158744 0.085653 -0.071621 0.009117 6 C 0.114089 0.044761 -0.528541 -0.095852 -0.003526 7 H 0.000562 -0.043814 0.072670 -0.020721 0.001298 8 C 0.070027 0.011043 -0.007605 0.005522 -0.005542 9 H -0.012570 0.007962 0.015486 -0.007179 0.003294 10 H 0.006442 -0.003954 -0.026159 0.026545 0.003444 11 C 0.008612 0.000550 0.005279 -0.002061 -0.004383 12 H 0.000268 0.000485 0.013804 0.003698 0.003894 13 H 0.001844 0.001052 -0.009104 0.000641 -0.001290 14 H 0.000449 0.000213 -0.003498 0.003220 -0.000140 15 C 0.051090 0.017804 0.061692 0.004570 0.005478 16 H 0.004921 0.000144 0.000137 0.005368 -0.002354 17 H 0.021253 -0.005978 0.011836 -0.000747 0.000236 18 H 0.026317 -0.000757 -0.000278 0.000990 -0.000157 19 O 8.816909 -0.312560 -0.003008 0.005687 -0.000716 20 O -0.312560 8.868467 0.013364 -0.001060 -0.000098 21 O -0.003008 0.013364 9.120920 -0.213570 0.026159 22 O 0.005687 -0.001060 -0.213570 8.436993 0.157723 23 H -0.000716 -0.000098 0.026159 0.157723 0.702574 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000981 -0.004400 0.000623 0.000866 -0.005713 0.007150 2 C -0.004400 0.008592 0.001186 0.002102 -0.008680 0.014523 3 H 0.000623 0.001186 0.001621 -0.005853 0.017062 -0.008934 4 H 0.000866 0.002102 -0.005853 0.010346 -0.021238 0.003357 5 C -0.005713 -0.008680 0.017062 -0.021238 -0.061348 0.048432 6 C 0.007150 0.014523 -0.008934 0.003357 0.048432 0.033984 7 H -0.002971 -0.000151 0.003171 -0.001752 0.017103 -0.039728 8 C -0.000020 0.002932 0.000433 -0.000159 -0.000565 -0.011193 9 H 0.000088 0.001019 0.000021 -0.000046 -0.005951 0.005149 10 H -0.000342 -0.000995 0.000421 -0.000121 -0.001880 -0.009078 11 C 0.000124 0.000580 -0.000069 0.000061 0.005627 -0.002922 12 H 0.000036 0.000108 -0.000010 -0.000009 -0.001448 0.003430 13 H 0.000056 0.000002 -0.000089 0.000051 -0.000970 0.000581 14 H -0.000002 0.000057 0.000021 0.000001 0.002049 -0.002696 15 C 0.002690 -0.002992 -0.006352 0.008269 -0.014621 -0.007065 16 H 0.000345 0.000598 -0.000869 0.000304 0.003572 -0.003520 17 H 0.000089 0.000991 -0.000110 0.000182 0.000577 0.001028 18 H 0.000472 0.001293 -0.000987 0.001278 -0.007296 -0.000083 19 O 0.001763 -0.015938 -0.001870 0.007524 0.010754 -0.028782 20 O -0.005113 -0.004377 0.002508 -0.006107 0.017304 0.007817 21 O 0.001550 0.002202 -0.002527 0.001136 -0.006100 0.010600 22 O -0.000354 -0.000402 0.000837 -0.000240 0.002509 -0.005731 23 H 0.000005 0.000032 -0.000044 -0.000005 -0.000906 0.000771 7 8 9 10 11 12 1 H -0.002971 -0.000020 0.000088 -0.000342 0.000124 0.000036 2 C -0.000151 0.002932 0.001019 -0.000995 0.000580 0.000108 3 H 0.003171 0.000433 0.000021 0.000421 -0.000069 -0.000010 4 H -0.001752 -0.000159 -0.000046 -0.000121 0.000061 -0.000009 5 C 0.017103 -0.000565 -0.005951 -0.001880 0.005627 -0.001448 6 C -0.039728 -0.011193 0.005149 -0.009078 -0.002922 0.003430 7 H 0.025683 0.005261 -0.005251 0.006641 -0.001588 -0.000923 8 C 0.005261 0.005947 -0.000895 0.003161 0.000665 -0.004142 9 H -0.005251 -0.000895 0.008283 -0.008475 0.003391 0.000645 10 H 0.006641 0.003161 -0.008475 0.019387 -0.003917 -0.002430 11 C -0.001588 0.000665 0.003391 -0.003917 -0.003005 0.002095 12 H -0.000923 -0.004142 0.000645 -0.002430 0.002095 0.002114 13 H 0.001214 0.000675 -0.000211 0.000490 -0.000584 -0.001289 14 H -0.000231 0.001725 0.000208 0.000483 -0.000720 0.000648 15 C -0.004818 -0.001518 0.001075 -0.002482 0.000087 0.000235 16 H -0.000598 0.000802 -0.000097 0.000043 -0.000069 0.000026 17 H 0.000424 -0.000912 -0.000562 0.001908 -0.000191 0.000097 18 H -0.000581 -0.000403 0.000304 -0.000622 0.000091 -0.000027 19 O 0.013171 0.001751 -0.007408 0.006017 -0.001844 -0.000211 20 O -0.010411 -0.003164 0.004694 -0.001613 -0.000321 0.000201 21 O -0.009692 -0.004331 0.002365 -0.006845 0.002253 0.001097 22 O 0.002052 0.002546 -0.000193 0.001975 -0.000513 -0.000188 23 H -0.000149 -0.000113 -0.000024 -0.000112 0.000046 -0.000045 13 14 15 16 17 18 1 H 0.000056 -0.000002 0.002690 0.000345 0.000089 0.000472 2 C 0.000002 0.000057 -0.002992 0.000598 0.000991 0.001293 3 H -0.000089 0.000021 -0.006352 -0.000869 -0.000110 -0.000987 4 H 0.000051 0.000001 0.008269 0.000304 0.000182 0.001278 5 C -0.000970 0.002049 -0.014621 0.003572 0.000577 -0.007296 6 C 0.000581 -0.002696 -0.007065 -0.003520 0.001028 -0.000083 7 H 0.001214 -0.000231 -0.004818 -0.000598 0.000424 -0.000581 8 C 0.000675 0.001725 -0.001518 0.000802 -0.000912 -0.000403 9 H -0.000211 0.000208 0.001075 -0.000097 -0.000562 0.000304 10 H 0.000490 0.000483 -0.002482 0.000043 0.001908 -0.000622 11 C -0.000584 -0.000720 0.000087 -0.000069 -0.000191 0.000091 12 H -0.001289 0.000648 0.000235 0.000026 0.000097 -0.000027 13 H 0.000980 0.000072 0.000240 0.000032 -0.000081 0.000035 14 H 0.000072 -0.001217 -0.000285 -0.000063 -0.000019 0.000002 15 C 0.000240 -0.000285 0.024463 -0.002150 -0.001409 0.004273 16 H 0.000032 -0.000063 -0.002150 -0.003233 0.003528 0.000592 17 H -0.000081 -0.000019 -0.001409 0.003528 -0.003095 -0.001347 18 H 0.000035 0.000002 0.004273 0.000592 -0.001347 0.001124 19 O -0.000081 -0.000184 0.012371 0.000674 -0.000924 0.003142 20 O 0.000172 -0.000091 -0.003266 -0.000072 -0.000336 -0.000127 21 O -0.000606 0.000216 0.002310 0.000206 -0.000388 0.000531 22 O 0.000016 0.000014 -0.001088 -0.000316 0.000196 -0.000119 23 H 0.000006 0.000022 0.000123 0.000106 -0.000030 -0.000004 19 20 21 22 23 1 H 0.001763 -0.005113 0.001550 -0.000354 0.000005 2 C -0.015938 -0.004377 0.002202 -0.000402 0.000032 3 H -0.001870 0.002508 -0.002527 0.000837 -0.000044 4 H 0.007524 -0.006107 0.001136 -0.000240 -0.000005 5 C 0.010754 0.017304 -0.006100 0.002509 -0.000906 6 C -0.028782 0.007817 0.010600 -0.005731 0.000771 7 H 0.013171 -0.010411 -0.009692 0.002052 -0.000149 8 C 0.001751 -0.003164 -0.004331 0.002546 -0.000113 9 H -0.007408 0.004694 0.002365 -0.000193 -0.000024 10 H 0.006017 -0.001613 -0.006845 0.001975 -0.000112 11 C -0.001844 -0.000321 0.002253 -0.000513 0.000046 12 H -0.000211 0.000201 0.001097 -0.000188 -0.000045 13 H -0.000081 0.000172 -0.000606 0.000016 0.000006 14 H -0.000184 -0.000091 0.000216 0.000014 0.000022 15 C 0.012371 -0.003266 0.002310 -0.001088 0.000123 16 H 0.000674 -0.000072 0.000206 -0.000316 0.000106 17 H -0.000924 -0.000336 -0.000388 0.000196 -0.000030 18 H 0.003142 -0.000127 0.000531 -0.000119 -0.000004 19 O 0.472545 -0.178664 -0.002671 0.000363 0.000030 20 O -0.178664 0.884377 0.001137 -0.000147 -0.000006 21 O -0.002671 0.001137 0.011893 -0.004001 0.000717 22 O 0.000363 -0.000147 -0.004001 0.003320 -0.000427 23 H 0.000030 -0.000006 0.000717 -0.000427 -0.000008 Mulliken charges and spin densities: 1 2 1 H 0.266813 -0.004039 2 C -1.515235 -0.001720 3 H 0.313245 0.000190 4 H 0.237196 -0.000052 5 C 1.796474 -0.011727 6 C 0.843010 0.017087 7 H 0.515744 -0.004124 8 C -0.529039 -0.001518 9 H 0.461951 -0.001871 10 H 0.204387 0.001613 11 C -1.234185 -0.000722 12 H 0.288192 0.000007 13 H 0.231913 0.000709 14 H 0.256114 0.000011 15 C -1.352949 0.008090 16 H 0.332491 -0.000159 17 H 0.259392 -0.000384 18 H 0.186367 0.001539 19 O -0.319554 0.291527 20 O -0.458009 0.704397 21 O -0.621551 0.001052 22 O -0.270511 0.000109 23 H 0.107744 -0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.697981 -0.005621 5 C 1.796474 -0.011727 6 C 1.358754 0.012963 8 C 0.137299 -0.001776 11 C -0.457966 0.000005 15 C -0.574698 0.009085 19 O -0.319554 0.291527 20 O -0.458009 0.704397 21 O -0.621551 0.001052 22 O -0.162767 0.000095 Electronic spatial extent (au): = 1532.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2485 Y= -1.0772 Z= 1.3348 Tot= 2.8280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3236 YY= -64.8055 ZZ= -61.9423 XY= -4.1744 XZ= -0.6242 YZ= -0.6356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3669 YY= -3.1150 ZZ= -0.2519 XY= -4.1744 XZ= -0.6242 YZ= -0.6356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1451 YYY= -3.1060 ZZZ= -2.6465 XYY= -9.5649 XXY= -21.2445 XXZ= 2.2806 XZZ= 2.1289 YZZ= 0.9487 YYZ= 1.6236 XYZ= 2.1050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.1282 YYYY= -619.7902 ZZZZ= -326.1320 XXXY= 48.9402 XXXZ= 2.2464 YYYX= 22.7378 YYYZ= 1.2152 ZZZX= -2.8641 ZZZY= -2.0418 XXYY= -264.9930 XXZZ= -225.4940 YYZZ= -155.4861 XXYZ= 3.1240 YYXZ= 0.7073 ZZXY= 5.7857 N-N= 6.179655500640D+02 E-N=-2.493790359592D+03 KE= 5.340850826658D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.37175 -0.13265 -0.12400 2 C(13) 0.00235 2.64394 0.94342 0.88192 3 H(1) -0.00042 -1.88280 -0.67183 -0.62804 4 H(1) -0.00026 -1.16412 -0.41539 -0.38831 5 C(13) -0.00946 -10.63479 -3.79476 -3.54739 6 C(13) 0.00241 2.70958 0.96685 0.90382 7 H(1) -0.00025 -1.12937 -0.40299 -0.37672 8 C(13) -0.00035 -0.38952 -0.13899 -0.12993 9 H(1) 0.00006 0.27540 0.09827 0.09186 10 H(1) 0.00019 0.83930 0.29948 0.27996 11 C(13) 0.00002 0.02659 0.00949 0.00887 12 H(1) 0.00005 0.23018 0.08213 0.07678 13 H(1) 0.00001 0.02618 0.00934 0.00873 14 H(1) 0.00004 0.16111 0.05749 0.05374 15 C(13) -0.00089 -1.00429 -0.35835 -0.33499 16 H(1) -0.00048 -2.15623 -0.76940 -0.71924 17 H(1) -0.00012 -0.55709 -0.19878 -0.18582 18 H(1) -0.00009 -0.39919 -0.14244 -0.13315 19 O(17) 0.03972 -24.08075 -8.59261 -8.03247 20 O(17) 0.03990 -24.18699 -8.63052 -8.06791 21 O(17) -0.00037 0.22146 0.07902 0.07387 22 O(17) -0.00031 0.18861 0.06730 0.06291 23 H(1) -0.00002 -0.08364 -0.02984 -0.02790 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007854 0.008646 -0.000792 2 Atom -0.011929 0.008767 0.003162 3 Atom -0.002780 0.005499 -0.002718 4 Atom -0.003681 0.009052 -0.005371 5 Atom -0.002458 0.009662 -0.007204 6 Atom 0.009681 -0.004730 -0.004950 7 Atom 0.011800 -0.006332 -0.005468 8 Atom 0.005909 -0.002386 -0.003523 9 Atom 0.007885 -0.005447 -0.002438 10 Atom 0.002752 -0.001874 -0.000878 11 Atom 0.003359 -0.001607 -0.001752 12 Atom 0.002228 -0.001087 -0.001141 13 Atom 0.003566 -0.001709 -0.001857 14 Atom 0.001949 -0.001026 -0.000923 15 Atom -0.002717 0.003350 -0.000632 16 Atom -0.001292 0.002278 -0.000986 17 Atom -0.002290 -0.001378 0.003667 18 Atom -0.004429 0.003444 0.000986 19 Atom 0.982869 -0.168030 -0.814838 20 Atom 1.776558 -0.361842 -1.414716 21 Atom 0.013303 -0.006246 -0.007056 22 Atom -0.001181 0.002336 -0.001155 23 Atom 0.001036 -0.000005 -0.001032 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001898 0.001017 0.008312 2 Atom -0.001755 -0.006218 0.013096 3 Atom 0.002206 -0.000081 0.001502 4 Atom -0.005005 -0.000559 0.001667 5 Atom 0.009277 -0.000924 -0.001638 6 Atom -0.002012 0.014799 -0.009792 7 Atom 0.009578 0.007295 0.001494 8 Atom 0.001838 -0.002474 -0.000028 9 Atom -0.002199 -0.006273 0.000743 10 Atom 0.001630 -0.002462 -0.000818 11 Atom -0.000275 -0.000255 -0.000091 12 Atom 0.000421 0.000142 0.000008 13 Atom -0.001028 0.000543 -0.000190 14 Atom -0.000413 -0.000638 0.000063 15 Atom 0.003154 -0.003409 -0.005920 16 Atom 0.002097 -0.001320 -0.002687 17 Atom 0.002576 -0.004322 -0.005278 18 Atom -0.000377 0.000277 -0.006585 19 Atom -1.036961 -0.290954 0.193600 20 Atom -1.916841 -0.533486 0.338355 21 Atom 0.001681 0.001932 0.000228 22 Atom 0.001733 0.000097 -0.002568 23 Atom 0.001457 -0.000146 -0.000109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.306 -1.537 -1.436 0.9946 -0.1013 -0.0233 1 H(1) Bbb -0.0056 -3.003 -1.072 -1.002 -0.0306 -0.4999 0.8655 Bcc 0.0137 7.309 2.608 2.438 0.0993 0.8601 0.5003 Baa -0.0147 -1.968 -0.702 -0.657 0.8806 -0.1792 0.4387 2 C(13) Bbb -0.0056 -0.747 -0.267 -0.249 -0.4444 -0.6333 0.6336 Bcc 0.0202 2.715 0.969 0.906 -0.1643 0.7529 0.6373 Baa -0.0036 -1.930 -0.689 -0.644 0.7928 -0.2810 0.5408 3 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 -0.5635 0.0002 0.8261 Bcc 0.0063 3.351 1.196 1.118 0.2322 0.9597 0.1581 Baa -0.0056 -2.967 -1.059 -0.990 -0.0722 -0.1374 0.9879 4 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 0.9430 0.3133 0.1125 Bcc 0.0110 5.855 2.089 1.953 -0.3250 0.9396 0.1070 Baa -0.0075 -1.005 -0.359 -0.335 0.8606 -0.4413 0.2541 5 C(13) Bbb -0.0074 -0.987 -0.352 -0.329 -0.1852 0.1937 0.9634 Bcc 0.0148 1.992 0.711 0.664 0.4744 0.8762 -0.0850 Baa -0.0184 -2.468 -0.881 -0.823 -0.3745 0.5031 0.7789 6 C(13) Bbb -0.0024 -0.328 -0.117 -0.110 0.4928 0.8195 -0.2924 Bcc 0.0208 2.796 0.998 0.933 0.7854 -0.2743 0.5549 Baa -0.0111 -5.913 -2.110 -1.972 -0.4577 0.8032 0.3812 7 H(1) Bbb -0.0071 -3.787 -1.351 -1.263 -0.0989 -0.4721 0.8760 Bcc 0.0182 9.699 3.461 3.235 0.8836 0.3633 0.2955 Baa -0.0042 -0.569 -0.203 -0.190 0.2724 -0.2559 0.9275 8 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 -0.1183 0.9478 0.2962 Bcc 0.0069 0.921 0.329 0.307 0.9549 0.1904 -0.2279 Baa -0.0059 -3.151 -1.124 -1.051 0.3071 0.8779 0.3673 9 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.3190 -0.4586 0.8294 Bcc 0.0112 5.958 2.126 1.988 0.8966 -0.1375 -0.4209 Baa -0.0024 -1.277 -0.456 -0.426 -0.2521 0.9615 0.1096 10 H(1) Bbb -0.0021 -1.132 -0.404 -0.378 0.4468 0.0152 0.8945 Bcc 0.0045 2.409 0.860 0.804 0.8584 0.2745 -0.4334 Baa -0.0018 -0.244 -0.087 -0.081 0.0682 0.4648 0.8828 11 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 0.0251 0.8838 -0.4672 Bcc 0.0034 0.454 0.162 0.152 0.9974 -0.0540 -0.0486 Baa -0.0012 -0.616 -0.220 -0.205 -0.1053 0.5722 0.8133 12 H(1) Bbb -0.0011 -0.604 -0.216 -0.202 -0.0771 0.8107 -0.5804 Bcc 0.0023 1.220 0.435 0.407 0.9914 0.1238 0.0413 Baa -0.0020 -1.064 -0.380 -0.355 0.0555 0.6842 0.7271 13 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 0.2030 0.7053 -0.6792 Bcc 0.0038 2.036 0.727 0.679 0.9776 -0.1853 0.0997 Baa -0.0011 -0.585 -0.209 -0.195 0.2190 0.8347 0.5053 14 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 0.1049 -0.5350 0.8383 Bcc 0.0021 1.142 0.407 0.381 0.9701 -0.1306 -0.2048 Baa -0.0056 -0.747 -0.266 -0.249 0.5771 0.3002 0.7595 15 C(13) Bbb -0.0038 -0.506 -0.180 -0.169 0.7356 -0.5951 -0.3237 Bcc 0.0093 1.252 0.447 0.418 0.3548 0.7455 -0.5643 Baa -0.0025 -1.360 -0.485 -0.454 0.3833 0.3165 0.8677 16 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.8433 -0.5031 -0.1890 Bcc 0.0048 2.559 0.913 0.854 0.3767 0.8042 -0.4597 Baa -0.0048 -2.537 -0.905 -0.846 0.3680 0.6912 0.6220 17 H(1) Bbb -0.0044 -2.370 -0.846 -0.791 0.8388 -0.5354 0.0986 Bcc 0.0092 4.907 1.751 1.637 -0.4011 -0.4854 0.7768 Baa -0.0045 -2.400 -0.856 -0.801 0.4625 0.5788 0.6716 18 H(1) Bbb -0.0044 -2.364 -0.844 -0.789 0.8859 -0.2718 -0.3758 Bcc 0.0089 4.765 1.700 1.589 -0.0349 0.7688 -0.6385 Baa -0.8684 62.838 22.422 20.960 0.0132 -0.2482 0.9686 19 O(17) Bbb -0.7745 56.041 19.997 18.693 0.5224 0.8277 0.2049 Bcc 1.6429 -118.879 -42.419 -39.654 0.8526 -0.5033 -0.1406 Baa -1.5195 109.949 39.232 36.675 -0.1804 -0.5391 0.8227 20 O(17) Bbb -1.4732 106.600 38.037 35.558 0.4893 0.6764 0.5505 Bcc 2.9927 -216.548 -77.270 -72.233 0.8532 -0.5019 -0.1418 Baa -0.0072 0.524 0.187 0.175 -0.0868 -0.0803 0.9930 21 O(17) Bbb -0.0064 0.462 0.165 0.154 -0.0919 0.9931 0.0723 Bcc 0.0136 -0.986 -0.352 -0.329 0.9920 0.0850 0.0936 Baa -0.0030 0.220 0.078 0.073 -0.5022 0.4992 0.7061 22 O(17) Bbb -0.0011 0.078 0.028 0.026 0.8197 0.0147 0.5727 Bcc 0.0041 -0.298 -0.106 -0.099 0.2755 0.8663 -0.4166 Baa -0.0010 -0.557 -0.199 -0.186 -0.1537 0.3133 0.9371 23 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 -0.5573 0.7557 -0.3441 Bcc 0.0021 1.106 0.395 0.369 0.8160 0.5751 -0.0584 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.7338945 042,-0.6505799523,-1.800101951\C,1.718774578,-1.1183695139,-0.81818214 75\H,1.2294373612,-2.0859826356,-0.903239782\H,2.7436255728,-1.2687040 251,-0.4806042204\C,0.9702680541,-0.260176059,0.1827239964\C,-0.412920 1793,0.1690057563,-0.3607251329\H,-0.2009606035,0.8345033209,-1.202111 4361\C,-1.3007818348,0.8923278107,0.639206053\H,-0.7042011443,1.674173 0573,1.1117104635\H,-1.5934151845,0.2020110437,1.4309514234\C,-2.53494 84379,1.50334558,-0.0109729568\H,-3.1475255715,0.7435509878,-0.4972186 602\H,-2.2553112578,2.2332601896,-0.7716927765\H,-3.1531222927,2.01001 5542,0.7289958245\C,0.9631988804,-0.8760828142,1.5688518118\H,0.364806 0122,-1.783263062,1.5610743312\H,0.5488777787,-0.1912069648,2.30641592 28\H,1.9810685323,-1.125036117,1.8665178867\O,1.7281749981,0.997619144 3,0.3933051972\O,1.9336711809,1.6734828814,-0.6953664843\O,-1.07826394 17,-0.8934967593,-1.0284162861\O,-1.4847684454,-1.882612824,-0.0811906 767\H,-2.4411595596,-1.7807775867,-0.0999644\\Version=EM64L-G09RevD.01 \State=2-A\HF=-537.1826962\S2=0.754675\S2-1=0.\S2A=0.750015\RMSD=3.864 e-09\RMSF=1.550e-05\Dipole=-0.8859496,-0.4365769,0.5122563\Quadrupole= 2.5224892,-2.3101187,-0.2123705,-3.0796795,-0.5140505,-0.5313184\PG=C0 1 [X(C6H13O4)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 5 days 2 hours 44 minutes 49.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 01:56:23 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: "23-mhp-avtz-16ooh-p16.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.7338945042,-0.6505799523,-1.800101951 C,0,1.718774578,-1.1183695139,-0.8181821475 H,0,1.2294373612,-2.0859826356,-0.903239782 H,0,2.7436255728,-1.2687040251,-0.4806042204 C,0,0.9702680541,-0.260176059,0.1827239964 C,0,-0.4129201793,0.1690057563,-0.3607251329 H,0,-0.2009606035,0.8345033209,-1.2021114361 C,0,-1.3007818348,0.8923278107,0.639206053 H,0,-0.7042011443,1.6741730573,1.1117104635 H,0,-1.5934151845,0.2020110437,1.4309514234 C,0,-2.5349484379,1.50334558,-0.0109729568 H,0,-3.1475255715,0.7435509878,-0.4972186602 H,0,-2.2553112578,2.2332601896,-0.7716927765 H,0,-3.1531222927,2.010015542,0.7289958245 C,0,0.9631988804,-0.8760828142,1.5688518118 H,0,0.3648060122,-1.783263062,1.5610743312 H,0,0.5488777787,-0.1912069648,2.3064159228 H,0,1.9810685323,-1.125036117,1.8665178867 O,0,1.7281749981,0.9976191443,0.3933051972 O,0,1.9336711809,1.6734828814,-0.6953664843 O,0,-1.0782639417,-0.8934967593,-1.0284162861 O,0,-1.4847684454,-1.882612824,-0.0811906767 H,0,-2.4411595596,-1.7807775867,-0.0999644 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5161 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5468 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5168 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4835 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5203 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4204 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2978 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4286 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.962 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5571 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.025 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0621 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9475 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.4566 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7537 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.505 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.071 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.7483 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.439 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.7513 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.529 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.4178 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.0332 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.1156 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.2519 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 100.6235 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 113.0491 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 107.8448 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.4562 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.5421 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.6152 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.9071 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.2737 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.4747 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 111.0076 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.8871 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.4168 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9532 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9404 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5708 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4397 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.7645 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6928 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.0064 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3196 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.7888 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.8487 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.3419 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 50.1989 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.6568 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.0237 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -69.6513 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.493 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.1261 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 170.8265 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.0292 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.6039 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -66.5701 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 173.0134 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 42.0018 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 164.0358 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 43.6192 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -87.3923 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 51.4688 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -68.9477 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 160.0407 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.7054 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 171.9608 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 51.9657 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 61.412 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -58.9218 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.9169 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.8462 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.5123 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.4828 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 57.3997 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -62.4656 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 176.2105 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 48.4615 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -67.1527 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 169.8555 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -69.8265 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 174.5593 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 51.5675 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 179.023 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 63.4088 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -59.583 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) 69.9719 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) -178.4237 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) -62.0397 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.4338 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -60.277 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 179.7422 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.6449 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.9341 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.0466 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.099 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.1902 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.2094 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 110.8954 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1 0 1.733895 -0.650580 -1.800102 2 6 0 1.718775 -1.118370 -0.818182 3 1 0 1.229437 -2.085983 -0.903240 4 1 0 2.743626 -1.268704 -0.480604 5 6 0 0.970268 -0.260176 0.182724 6 6 0 -0.412920 0.169006 -0.360725 7 1 0 -0.200961 0.834503 -1.202111 8 6 0 -1.300782 0.892328 0.639206 9 1 0 -0.704201 1.674173 1.111710 10 1 0 -1.593415 0.202011 1.430951 11 6 0 -2.534948 1.503346 -0.010973 12 1 0 -3.147526 0.743551 -0.497219 13 1 0 -2.255311 2.233260 -0.771693 14 1 0 -3.153122 2.010016 0.728996 15 6 0 0.963199 -0.876083 1.568852 16 1 0 0.364806 -1.783263 1.561074 17 1 0 0.548878 -0.191207 2.306416 18 1 0 1.981069 -1.125036 1.866518 19 8 0 1.728175 0.997619 0.393305 20 8 0 1.933671 1.673483 -0.695366 21 8 0 -1.078264 -0.893497 -1.028416 22 8 0 -1.484768 -1.882613 -0.081191 23 1 0 -2.441160 -1.780778 -0.099964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087760 0.000000 3 H 1.766131 1.087640 0.000000 4 H 1.772769 1.089440 1.771816 0.000000 5 C 2.160356 1.516104 2.140106 2.145211 0.000000 6 C 2.711520 2.531941 2.841942 3.470614 1.546850 7 H 2.511320 2.765230 3.265670 3.689802 2.118459 8 C 4.188084 3.909553 4.201367 4.720303 2.587336 9 H 4.452801 4.170562 4.683776 4.804529 2.721869 10 H 4.715677 4.215757 4.318780 4.962557 2.888626 11 C 5.105232 5.061535 5.277312 5.980648 3.928622 12 H 5.241123 5.220215 5.227707 6.225360 4.292553 13 H 5.028710 5.198937 5.551273 6.110471 4.187183 14 H 6.112122 5.992990 6.216770 6.854544 4.738621 15 C 3.463333 2.515458 2.765136 2.743053 1.516820 16 H 3.801957 2.817122 2.629082 3.176792 2.141548 17 H 4.298695 3.462860 3.788829 3.707479 2.166193 18 H 3.705443 2.697491 3.026537 2.472067 2.145894 19 O 2.743652 2.438278 3.382066 2.632694 1.483515 20 O 2.581011 2.802803 3.830501 3.059185 2.332000 21 O 2.926216 2.813928 2.600611 3.879139 2.462608 22 O 3.851279 3.374894 2.843244 4.291355 2.954515 23 H 4.647461 4.273134 3.769839 5.223897 3.745662 6 7 8 9 10 6 C 0.000000 7 H 1.093501 0.000000 8 C 1.520314 2.145554 0.000000 9 H 2.125662 2.512383 1.091078 0.000000 10 H 2.145871 3.044995 1.090428 1.749251 0.000000 11 C 2.530967 2.704378 1.522906 2.154353 2.158495 12 H 2.797642 3.031071 2.173490 3.069942 2.535028 13 H 2.797221 2.522328 2.167916 2.503144 3.068505 14 H 3.476423 3.718368 2.165284 2.501295 2.488837 15 C 2.590209 3.458267 3.019458 3.081072 2.778053 16 H 2.847723 3.848115 3.283719 3.646720 2.791572 17 H 2.858050 3.731501 2.715672 2.545029 2.347441 18 H 3.516580 4.244706 4.043092 3.951706 3.837669 19 O 2.416495 2.508690 3.040745 2.624935 3.569687 20 O 2.807477 2.348900 3.585104 3.197483 4.373419 21 O 1.420354 1.945717 2.453497 3.363479 2.741169 22 O 2.331552 3.207389 2.872824 3.831843 2.577602 23 H 2.825492 3.615648 2.998721 4.052390 2.644584 11 12 13 14 15 11 C 0.000000 12 H 1.090401 0.000000 13 H 1.090719 1.758015 0.000000 14 H 1.089223 1.762829 1.762943 0.000000 15 C 4.516034 4.877491 5.050245 5.096962 0.000000 16 H 4.656362 4.791433 5.332849 5.239956 1.086789 17 H 4.213287 4.732604 4.818327 4.586768 1.088447 18 H 5.552276 5.948222 6.015415 6.122289 1.089331 19 O 4.312009 4.962866 4.330380 4.996469 2.340482 20 O 4.523926 5.169390 4.226908 5.293159 3.545248 21 O 2.983618 2.691457 3.350814 3.977929 3.303585 22 O 3.545775 3.136013 4.243930 4.311886 3.119020 23 H 3.286667 2.651226 4.074096 3.945146 3.897830 16 17 18 19 20 16 H 0.000000 17 H 1.767501 0.000000 18 H 1.771684 1.765423 0.000000 19 O 3.309949 2.542448 2.596146 0.000000 20 O 4.416102 3.795447 3.794365 1.297778 0.000000 21 O 3.095092 3.776494 4.218266 3.670655 3.971405 22 O 2.475445 3.563318 4.047162 4.340955 4.970790 23 H 3.260751 4.154242 4.883969 5.034496 5.605851 21 22 23 21 O 0.000000 22 O 1.428577 0.000000 23 H 1.872638 0.961981 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 1 0 1.720202 -0.689367 -1.783899 2 6 0 1.708495 -1.136843 -0.792511 3 1 0 1.216504 -2.104802 -0.855432 4 1 0 2.734531 -1.282709 -0.456574 5 6 0 0.966610 -0.256440 0.193932 6 6 0 -0.418050 0.164858 -0.351934 7 1 0 -0.208397 0.812407 -1.207779 8 6 0 -1.299609 0.910738 0.636939 9 1 0 -0.699032 1.700669 1.090554 10 1 0 -1.590221 0.237552 1.444031 11 6 0 -2.535313 1.511276 -0.020049 12 1 0 -3.151898 0.743148 -0.487782 13 1 0 -2.257461 2.224721 -0.796877 14 1 0 -3.148890 2.034551 0.712149 15 6 0 0.964463 -0.843716 1.592447 16 1 0 0.363914 -1.749401 1.606041 17 1 0 0.555143 -0.142820 2.317650 18 1 0 1.983103 -1.088983 1.890539 19 8 0 1.728425 1.003564 0.375163 20 8 0 1.930503 1.656411 -0.728096 21 8 0 -1.088944 -0.909513 -0.994610 22 8 0 -1.493413 -1.877962 -0.025412 23 1 0 -2.449638 -1.774201 -0.041929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6309220 1.0855360 0.8579374 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.9821143786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. Nuclear repulsion after empirical dispersion term = 617.9655500640 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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. SCF Done: E(UwB97XD) = -537.182696213 A.U. after 2 cycles NFock= 2 Conv=0.40D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12362207D+03 **** Warning!!: The largest beta MO coefficient is 0.11563147D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.10D+01 9.46D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D+01 3.96D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.44D-01 6.68D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.28D-03 8.27D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-04 9.96D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-06 9.78D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D-08 7.68D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D-10 6.54D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D-12 6.58D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.93D-14 8.24D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.36D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 93.26 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.37057 -19.32465 -19.32099 -19.32077 -10.36401 Alpha occ. eigenvalues -- -10.35160 -10.29287 -10.28442 -10.28286 -10.28021 Alpha occ. eigenvalues -- -1.30659 -1.24700 -1.03666 -0.99075 -0.89204 Alpha occ. eigenvalues -- -0.86910 -0.80291 -0.78871 -0.71143 -0.67855 Alpha occ. eigenvalues -- -0.64180 -0.61190 -0.58858 -0.58624 -0.57028 Alpha occ. eigenvalues -- -0.56549 -0.54392 -0.51665 -0.50450 -0.49517 Alpha occ. eigenvalues -- -0.48459 -0.47701 -0.46549 -0.45187 -0.44202 Alpha occ. eigenvalues -- -0.43712 -0.42335 -0.40271 -0.37495 -0.36378 Alpha occ. eigenvalues -- -0.35133 Alpha virt. eigenvalues -- 0.02511 0.03493 0.03795 0.04021 0.05180 Alpha virt. eigenvalues -- 0.05369 0.05735 0.05950 0.06387 0.07455 Alpha virt. eigenvalues -- 0.07872 0.08189 0.08919 0.09369 0.10468 Alpha virt. eigenvalues -- 0.10713 0.10975 0.11367 0.11866 0.12468 Alpha virt. eigenvalues -- 0.12628 0.13087 0.13539 0.13626 0.14116 Alpha virt. eigenvalues -- 0.14381 0.14985 0.15238 0.15624 0.16130 Alpha virt. eigenvalues -- 0.16991 0.17421 0.18000 0.18149 0.18566 Alpha virt. eigenvalues -- 0.18655 0.19384 0.20217 0.20550 0.21079 Alpha virt. eigenvalues -- 0.21543 0.22009 0.22126 0.23040 0.23307 Alpha virt. eigenvalues -- 0.23606 0.24174 0.24701 0.25140 0.25395 Alpha virt. eigenvalues -- 0.26014 0.26522 0.26820 0.27157 0.27770 Alpha virt. eigenvalues -- 0.28058 0.28733 0.28924 0.29396 0.30134 Alpha virt. eigenvalues -- 0.30354 0.30641 0.30974 0.31480 0.32583 Alpha virt. eigenvalues -- 0.32994 0.33327 0.33684 0.33919 0.34805 Alpha virt. eigenvalues -- 0.35046 0.35585 0.35830 0.36658 0.37050 Alpha virt. eigenvalues -- 0.37207 0.37775 0.37885 0.38493 0.38780 Alpha virt. eigenvalues -- 0.39108 0.39764 0.40062 0.40211 0.40821 Alpha virt. eigenvalues -- 0.41249 0.41466 0.42057 0.42539 0.42754 Alpha virt. eigenvalues -- 0.43405 0.43993 0.44063 0.44741 0.45068 Alpha virt. eigenvalues -- 0.45493 0.45647 0.46630 0.46885 0.47597 Alpha virt. eigenvalues -- 0.47677 0.47861 0.48630 0.49183 0.49399 Alpha virt. eigenvalues -- 0.50156 0.50253 0.51146 0.51288 0.51568 Alpha virt. eigenvalues -- 0.52419 0.52886 0.53424 0.53961 0.54031 Alpha virt. eigenvalues -- 0.55138 0.55377 0.55691 0.56281 0.56801 Alpha virt. eigenvalues -- 0.57216 0.57414 0.57864 0.58347 0.58645 Alpha virt. eigenvalues -- 0.59558 0.59825 0.60538 0.61335 0.61968 Alpha virt. eigenvalues -- 0.62503 0.62814 0.63814 0.63960 0.64269 Alpha virt. eigenvalues -- 0.65759 0.66439 0.67170 0.67908 0.68607 Alpha virt. eigenvalues -- 0.68856 0.69254 0.70344 0.70519 0.71337 Alpha virt. eigenvalues -- 0.72486 0.72552 0.73833 0.74108 0.74695 Alpha virt. eigenvalues -- 0.75060 0.75978 0.76892 0.77074 0.77613 Alpha virt. eigenvalues -- 0.78736 0.79834 0.80051 0.80319 0.80696 Alpha virt. eigenvalues -- 0.81026 0.81410 0.82288 0.82569 0.83124 Alpha virt. eigenvalues -- 0.84213 0.84336 0.84467 0.85230 0.85752 Alpha virt. eigenvalues -- 0.86459 0.86819 0.87657 0.88451 0.88693 Alpha virt. eigenvalues -- 0.88994 0.89661 0.90714 0.91442 0.91746 Alpha virt. eigenvalues -- 0.92142 0.92493 0.93508 0.94137 0.94433 Alpha virt. eigenvalues -- 0.95032 0.95207 0.96131 0.96873 0.97180 Alpha virt. eigenvalues -- 0.98093 0.98184 0.98368 0.99555 0.99931 Alpha virt. eigenvalues -- 1.00221 1.00857 1.01860 1.02080 1.03149 Alpha virt. eigenvalues -- 1.03283 1.04376 1.04525 1.04809 1.05952 Alpha virt. eigenvalues -- 1.05990 1.06840 1.07879 1.08205 1.09598 Alpha virt. eigenvalues -- 1.09702 1.10581 1.10606 1.11489 1.11987 Alpha virt. eigenvalues -- 1.12928 1.13077 1.13360 1.14402 1.14825 Alpha virt. eigenvalues -- 1.15453 1.15964 1.16899 1.17097 1.18068 Alpha virt. eigenvalues -- 1.18197 1.19359 1.20561 1.20900 1.21222 Alpha virt. eigenvalues -- 1.22016 1.23000 1.23238 1.24162 1.24636 Alpha virt. eigenvalues -- 1.25309 1.26807 1.27150 1.28042 1.29069 Alpha virt. eigenvalues -- 1.29462 1.30279 1.30842 1.31838 1.32628 Alpha virt. eigenvalues -- 1.33280 1.33622 1.33690 1.34788 1.35237 Alpha virt. eigenvalues -- 1.36503 1.37130 1.37854 1.38715 1.39640 Alpha virt. eigenvalues -- 1.39954 1.40745 1.41522 1.42205 1.42585 Alpha virt. eigenvalues -- 1.43527 1.44146 1.44698 1.45294 1.46573 Alpha virt. eigenvalues -- 1.47212 1.47611 1.48410 1.49109 1.49460 Alpha virt. eigenvalues -- 1.50148 1.50485 1.51012 1.51914 1.53372 Alpha virt. eigenvalues -- 1.54103 1.54347 1.55331 1.55462 1.56443 Alpha virt. eigenvalues -- 1.57173 1.57981 1.58613 1.59165 1.59342 Alpha virt. eigenvalues -- 1.59860 1.61347 1.61634 1.62365 1.62805 Alpha virt. eigenvalues -- 1.63195 1.63670 1.64846 1.64888 1.65787 Alpha virt. eigenvalues -- 1.66432 1.67762 1.67951 1.68228 1.69643 Alpha virt. eigenvalues -- 1.70195 1.70424 1.70977 1.71277 1.72404 Alpha virt. eigenvalues -- 1.73728 1.74041 1.74593 1.75691 1.75871 Alpha virt. eigenvalues -- 1.76550 1.77358 1.77922 1.78528 1.79295 Alpha virt. eigenvalues -- 1.80437 1.80643 1.82577 1.82883 1.83208 Alpha virt. eigenvalues -- 1.84347 1.85085 1.85516 1.86123 1.86781 Alpha virt. eigenvalues -- 1.88736 1.89561 1.90189 1.90465 1.91591 Alpha virt. eigenvalues -- 1.92811 1.93145 1.93409 1.94165 1.95181 Alpha virt. eigenvalues -- 1.95496 1.96608 1.98300 1.98527 1.99440 Alpha virt. eigenvalues -- 1.99895 2.01240 2.02266 2.03330 2.04002 Alpha virt. eigenvalues -- 2.04862 2.05837 2.06310 2.08198 2.08397 Alpha virt. eigenvalues -- 2.08889 2.09345 2.10967 2.11820 2.12444 Alpha virt. eigenvalues -- 2.12887 2.13601 2.15114 2.15991 2.16452 Alpha virt. eigenvalues -- 2.16915 2.18591 2.19132 2.19826 2.20516 Alpha virt. eigenvalues -- 2.21704 2.22849 2.23208 2.24679 2.25242 Alpha virt. eigenvalues -- 2.25571 2.26590 2.28032 2.28549 2.30456 Alpha virt. eigenvalues -- 2.30690 2.32089 2.33058 2.34425 2.35160 Alpha virt. eigenvalues -- 2.35744 2.36311 2.37657 2.38615 2.39261 Alpha virt. eigenvalues -- 2.40139 2.40915 2.42074 2.43795 2.44561 Alpha virt. eigenvalues -- 2.45573 2.47500 2.48743 2.49720 2.51123 Alpha virt. eigenvalues -- 2.51830 2.54223 2.54984 2.57737 2.59176 Alpha virt. eigenvalues -- 2.60561 2.60695 2.62380 2.63627 2.64791 Alpha virt. eigenvalues -- 2.66355 2.68180 2.69626 2.70559 2.73257 Alpha virt. eigenvalues -- 2.76049 2.76624 2.78800 2.79664 2.82442 Alpha virt. eigenvalues -- 2.82507 2.83659 2.85526 2.86333 2.88699 Alpha virt. eigenvalues -- 2.91593 2.94632 2.96277 2.97540 2.99213 Alpha virt. eigenvalues -- 3.00311 3.01661 3.04304 3.07160 3.08199 Alpha virt. eigenvalues -- 3.09111 3.12047 3.12465 3.14468 3.18295 Alpha virt. eigenvalues -- 3.20728 3.21390 3.24280 3.24719 3.26300 Alpha virt. eigenvalues -- 3.27344 3.27800 3.29859 3.30843 3.33132 Alpha virt. eigenvalues -- 3.33879 3.35630 3.36567 3.37318 3.39916 Alpha virt. eigenvalues -- 3.40664 3.41513 3.43457 3.44041 3.45744 Alpha virt. eigenvalues -- 3.46345 3.46623 3.48079 3.49665 3.50531 Alpha virt. eigenvalues -- 3.51597 3.52981 3.54514 3.55410 3.56828 Alpha virt. eigenvalues -- 3.57301 3.58119 3.59073 3.59799 3.61412 Alpha virt. eigenvalues -- 3.63529 3.64562 3.64885 3.65883 3.66195 Alpha virt. eigenvalues -- 3.67300 3.68042 3.68971 3.69695 3.71440 Alpha virt. eigenvalues -- 3.72306 3.73304 3.73718 3.74807 3.76627 Alpha virt. eigenvalues -- 3.78095 3.79793 3.80389 3.80803 3.81140 Alpha virt. eigenvalues -- 3.81663 3.83520 3.84371 3.85155 3.86226 Alpha virt. eigenvalues -- 3.86462 3.88502 3.89167 3.91571 3.92662 Alpha virt. eigenvalues -- 3.93018 3.94080 3.96189 3.96677 3.98353 Alpha virt. eigenvalues -- 3.98856 4.00392 4.01222 4.02651 4.02982 Alpha virt. eigenvalues -- 4.05443 4.05866 4.05986 4.07345 4.08932 Alpha virt. eigenvalues -- 4.09359 4.10141 4.12253 4.13064 4.14574 Alpha virt. eigenvalues -- 4.15690 4.17373 4.18263 4.18650 4.19400 Alpha virt. eigenvalues -- 4.21608 4.23004 4.24180 4.24750 4.27127 Alpha virt. eigenvalues -- 4.28638 4.29927 4.30866 4.32148 4.33382 Alpha virt. eigenvalues -- 4.35417 4.37034 4.37607 4.39093 4.40283 Alpha virt. eigenvalues -- 4.42458 4.42634 4.43830 4.45409 4.46024 Alpha virt. eigenvalues -- 4.48139 4.49652 4.51514 4.52188 4.53595 Alpha virt. eigenvalues -- 4.54315 4.56137 4.57209 4.58464 4.59172 Alpha virt. eigenvalues -- 4.60499 4.62192 4.63880 4.64708 4.65249 Alpha virt. eigenvalues -- 4.65992 4.67257 4.68385 4.69010 4.70226 Alpha virt. eigenvalues -- 4.70723 4.72786 4.75717 4.77119 4.77738 Alpha virt. eigenvalues -- 4.78993 4.80752 4.82237 4.84266 4.86383 Alpha virt. eigenvalues -- 4.87215 4.88971 4.89954 4.90806 4.91879 Alpha virt. eigenvalues -- 4.94185 4.95439 4.95925 4.97617 5.00525 Alpha virt. eigenvalues -- 5.02251 5.03193 5.04018 5.05820 5.06482 Alpha virt. eigenvalues -- 5.07431 5.09152 5.10892 5.12093 5.12758 Alpha virt. eigenvalues -- 5.14111 5.16397 5.17473 5.19411 5.20553 Alpha virt. eigenvalues -- 5.21244 5.23158 5.24314 5.25543 5.26629 Alpha virt. eigenvalues -- 5.27192 5.28551 5.30728 5.31403 5.32394 Alpha virt. eigenvalues -- 5.35710 5.37246 5.38663 5.39449 5.41656 Alpha virt. eigenvalues -- 5.45441 5.45970 5.46678 5.49011 5.50856 Alpha virt. eigenvalues -- 5.52844 5.54633 5.56276 5.58525 5.59654 Alpha virt. eigenvalues -- 5.61547 5.62214 5.64378 5.66747 5.71655 Alpha virt. eigenvalues -- 5.74022 5.75778 5.79654 5.81804 5.83806 Alpha virt. eigenvalues -- 5.87634 5.89968 5.90876 5.93011 5.94470 Alpha virt. eigenvalues -- 5.96947 5.98108 6.00383 6.02276 6.04002 Alpha virt. eigenvalues -- 6.05322 6.06609 6.08527 6.10606 6.12558 Alpha virt. eigenvalues -- 6.16978 6.24713 6.26258 6.29390 6.31876 Alpha virt. eigenvalues -- 6.35027 6.36940 6.40179 6.40853 6.47691 Alpha virt. eigenvalues -- 6.51493 6.52554 6.54248 6.56888 6.58649 Alpha virt. eigenvalues -- 6.59957 6.61414 6.63875 6.65801 6.68613 Alpha virt. eigenvalues -- 6.68937 6.71452 6.74031 6.75242 6.76331 Alpha virt. eigenvalues -- 6.78525 6.81081 6.83972 6.85878 6.86976 Alpha virt. eigenvalues -- 6.92182 6.93824 6.94669 7.00484 7.02528 Alpha virt. eigenvalues -- 7.04024 7.05779 7.09262 7.13321 7.15308 Alpha virt. eigenvalues -- 7.17233 7.22027 7.23030 7.28027 7.30682 Alpha virt. eigenvalues -- 7.36666 7.38628 7.46596 7.50846 7.56842 Alpha virt. eigenvalues -- 7.66438 7.76338 7.86603 7.91763 8.03082 Alpha virt. eigenvalues -- 8.25028 8.39146 8.44918 13.83368 15.62427 Alpha virt. eigenvalues -- 15.82847 16.06056 17.49753 17.87231 18.10435 Alpha virt. eigenvalues -- 18.30451 18.84938 19.85568 Beta occ. eigenvalues -- -19.36155 -19.32463 -19.32098 -19.30409 -10.36436 Beta occ. eigenvalues -- -10.35135 -10.29287 -10.28442 -10.28286 -10.28003 Beta occ. eigenvalues -- -1.27802 -1.24686 -1.03571 -0.96793 -0.88849 Beta occ. eigenvalues -- -0.85367 -0.80195 -0.78773 -0.71010 -0.67347 Beta occ. eigenvalues -- -0.63325 -0.60154 -0.58123 -0.56874 -0.56577 Beta occ. eigenvalues -- -0.56007 -0.51623 -0.50735 -0.49995 -0.49332 Beta occ. eigenvalues -- -0.48154 -0.46563 -0.46479 -0.45066 -0.44088 Beta occ. eigenvalues -- -0.43427 -0.42095 -0.39677 -0.36528 -0.34348 Beta virt. eigenvalues -- -0.03094 0.02518 0.03494 0.03809 0.04050 Beta virt. eigenvalues -- 0.05205 0.05386 0.05745 0.05953 0.06414 Beta virt. eigenvalues -- 0.07459 0.07907 0.08217 0.08943 0.09389 Beta virt. eigenvalues -- 0.10472 0.10737 0.11049 0.11414 0.11891 Beta virt. eigenvalues -- 0.12506 0.12687 0.13212 0.13583 0.13654 Beta virt. eigenvalues -- 0.14178 0.14394 0.14983 0.15280 0.15701 Beta virt. eigenvalues -- 0.16141 0.17073 0.17433 0.18145 0.18165 Beta virt. eigenvalues -- 0.18594 0.18707 0.19431 0.20272 0.20658 Beta virt. eigenvalues -- 0.21332 0.21625 0.22046 0.22599 0.23067 Beta virt. eigenvalues -- 0.23440 0.23718 0.24311 0.24714 0.25207 Beta virt. eigenvalues -- 0.25506 0.26049 0.26519 0.26852 0.27181 Beta virt. eigenvalues -- 0.27950 0.28157 0.28978 0.29124 0.29494 Beta virt. eigenvalues -- 0.30252 0.30443 0.30960 0.31055 0.31512 Beta virt. eigenvalues -- 0.32637 0.33088 0.33387 0.33707 0.33992 Beta virt. eigenvalues -- 0.34865 0.35057 0.35600 0.35861 0.36645 Beta virt. eigenvalues -- 0.37067 0.37216 0.37802 0.37924 0.38508 Beta virt. eigenvalues -- 0.38795 0.39129 0.39823 0.40079 0.40219 Beta virt. eigenvalues -- 0.40865 0.41292 0.41475 0.42075 0.42603 Beta virt. eigenvalues -- 0.42771 0.43431 0.44031 0.44089 0.44774 Beta virt. eigenvalues -- 0.45073 0.45551 0.45682 0.46662 0.46925 Beta virt. eigenvalues -- 0.47615 0.47685 0.47870 0.48645 0.49235 Beta virt. eigenvalues -- 0.49437 0.50187 0.50249 0.51174 0.51296 Beta virt. eigenvalues -- 0.51592 0.52431 0.52896 0.53463 0.53992 Beta virt. eigenvalues -- 0.54061 0.55152 0.55383 0.55711 0.56323 Beta virt. eigenvalues -- 0.56828 0.57243 0.57453 0.57895 0.58390 Beta virt. eigenvalues -- 0.58728 0.59589 0.59841 0.60544 0.61354 Beta virt. eigenvalues -- 0.61986 0.62568 0.62829 0.63861 0.64011 Beta virt. eigenvalues -- 0.64297 0.65861 0.66481 0.67221 0.67912 Beta virt. eigenvalues -- 0.68661 0.68863 0.69292 0.70352 0.70619 Beta virt. eigenvalues -- 0.71422 0.72541 0.72662 0.73943 0.74216 Beta virt. eigenvalues -- 0.74727 0.75105 0.76070 0.76892 0.77185 Beta virt. eigenvalues -- 0.77737 0.78843 0.79951 0.80077 0.80373 Beta virt. eigenvalues -- 0.80812 0.81093 0.81434 0.82389 0.82776 Beta virt. eigenvalues -- 0.83144 0.84253 0.84405 0.84540 0.85263 Beta virt. eigenvalues -- 0.85807 0.86528 0.86888 0.87708 0.88497 Beta virt. eigenvalues -- 0.88797 0.89094 0.89786 0.90741 0.91496 Beta virt. eigenvalues -- 0.91801 0.92233 0.92516 0.93561 0.94272 Beta virt. eigenvalues -- 0.94514 0.95078 0.95232 0.96222 0.97027 Beta virt. eigenvalues -- 0.97220 0.98153 0.98233 0.98416 0.99678 Beta virt. eigenvalues -- 1.00022 1.00247 1.00945 1.01954 1.02120 Beta virt. eigenvalues -- 1.03201 1.03316 1.04488 1.04569 1.04930 Beta virt. eigenvalues -- 1.05991 1.06092 1.06933 1.07930 1.08231 Beta virt. eigenvalues -- 1.09713 1.09728 1.10588 1.10678 1.11515 Beta virt. eigenvalues -- 1.12039 1.12953 1.13099 1.13430 1.14432 Beta virt. eigenvalues -- 1.14861 1.15482 1.16034 1.16913 1.17148 Beta virt. eigenvalues -- 1.18099 1.18274 1.19394 1.20637 1.21025 Beta virt. eigenvalues -- 1.21321 1.22051 1.23007 1.23258 1.24196 Beta virt. eigenvalues -- 1.24673 1.25335 1.26867 1.27161 1.28100 Beta virt. eigenvalues -- 1.29094 1.29524 1.30366 1.30852 1.31932 Beta virt. eigenvalues -- 1.32714 1.33318 1.33685 1.33728 1.34883 Beta virt. eigenvalues -- 1.35254 1.36554 1.37184 1.37899 1.38817 Beta virt. eigenvalues -- 1.39666 1.39987 1.40821 1.41549 1.42245 Beta virt. eigenvalues -- 1.42656 1.43633 1.44172 1.44740 1.45365 Beta virt. eigenvalues -- 1.46635 1.47366 1.47627 1.48513 1.49152 Beta virt. eigenvalues -- 1.49651 1.50314 1.50532 1.51217 1.52082 Beta virt. eigenvalues -- 1.53443 1.54142 1.54418 1.55371 1.55543 Beta virt. eigenvalues -- 1.56484 1.57297 1.58125 1.58725 1.59221 Beta virt. eigenvalues -- 1.59389 1.59898 1.61365 1.61655 1.62383 Beta virt. eigenvalues -- 1.62842 1.63248 1.63752 1.64904 1.64924 Beta virt. eigenvalues -- 1.65885 1.66518 1.67808 1.67967 1.68287 Beta virt. eigenvalues -- 1.69704 1.70275 1.70528 1.71008 1.71428 Beta virt. eigenvalues -- 1.72474 1.73773 1.74132 1.74685 1.75813 Beta virt. eigenvalues -- 1.75932 1.76625 1.77492 1.77988 1.78681 Beta virt. eigenvalues -- 1.79394 1.80477 1.80710 1.82639 1.82946 Beta virt. eigenvalues -- 1.83270 1.84396 1.85138 1.85549 1.86164 Beta virt. eigenvalues -- 1.86898 1.88807 1.89708 1.90238 1.90507 Beta virt. eigenvalues -- 1.91692 1.92851 1.93259 1.93517 1.94220 Beta virt. eigenvalues -- 1.95261 1.95677 1.96640 1.98527 1.98630 Beta virt. eigenvalues -- 1.99567 2.00045 2.01431 2.02318 2.03436 Beta virt. eigenvalues -- 2.04175 2.04988 2.05909 2.06437 2.08430 Beta virt. eigenvalues -- 2.08512 2.08934 2.09434 2.11184 2.12100 Beta virt. eigenvalues -- 2.12559 2.13018 2.13879 2.15234 2.16207 Beta virt. eigenvalues -- 2.16587 2.17107 2.18793 2.19927 2.20136 Beta virt. eigenvalues -- 2.21043 2.21884 2.23138 2.23685 2.24975 Beta virt. eigenvalues -- 2.25340 2.25891 2.26855 2.28231 2.28840 Beta virt. eigenvalues -- 2.30659 2.31055 2.32241 2.33302 2.34666 Beta virt. eigenvalues -- 2.35546 2.35925 2.36618 2.37942 2.38747 Beta virt. eigenvalues -- 2.39522 2.40282 2.41386 2.42248 2.43989 Beta virt. eigenvalues -- 2.44830 2.45786 2.47792 2.48874 2.49990 Beta virt. eigenvalues -- 2.51321 2.52155 2.54413 2.55186 2.57944 Beta virt. eigenvalues -- 2.59497 2.60715 2.61027 2.62671 2.64027 Beta virt. eigenvalues -- 2.65075 2.66563 2.68472 2.69756 2.70912 Beta virt. eigenvalues -- 2.73610 2.76277 2.76823 2.79096 2.79946 Beta virt. eigenvalues -- 2.82588 2.82722 2.83828 2.85669 2.86463 Beta virt. eigenvalues -- 2.88780 2.91812 2.94747 2.96552 2.97838 Beta virt. eigenvalues -- 2.99349 3.00505 3.01897 3.04588 3.07398 Beta virt. eigenvalues -- 3.08433 3.09408 3.12136 3.12691 3.14562 Beta virt. eigenvalues -- 3.18559 3.21041 3.21483 3.24446 3.25019 Beta virt. eigenvalues -- 3.26484 3.27525 3.27855 3.29955 3.31100 Beta virt. eigenvalues -- 3.33549 3.33998 3.35883 3.36675 3.37476 Beta virt. eigenvalues -- 3.40199 3.40835 3.41787 3.43589 3.44244 Beta virt. eigenvalues -- 3.45808 3.46429 3.46663 3.48091 3.49786 Beta virt. eigenvalues -- 3.50632 3.51741 3.53015 3.54561 3.55592 Beta virt. eigenvalues -- 3.56917 3.57352 3.58193 3.59121 3.59858 Beta virt. eigenvalues -- 3.61527 3.63580 3.64622 3.64907 3.65997 Beta virt. eigenvalues -- 3.66233 3.67329 3.68079 3.69036 3.69812 Beta virt. eigenvalues -- 3.71482 3.72329 3.73336 3.73808 3.74830 Beta virt. eigenvalues -- 3.76668 3.78172 3.79817 3.80418 3.80859 Beta virt. eigenvalues -- 3.81193 3.81727 3.83577 3.84435 3.85249 Beta virt. eigenvalues -- 3.86261 3.86520 3.88586 3.89275 3.91635 Beta virt. eigenvalues -- 3.92738 3.93067 3.94103 3.96264 3.96762 Beta virt. eigenvalues -- 3.98444 3.98904 4.00463 4.01312 4.02696 Beta virt. eigenvalues -- 4.03094 4.05467 4.05929 4.06055 4.07384 Beta virt. eigenvalues -- 4.08958 4.09400 4.10293 4.12303 4.13165 Beta virt. eigenvalues -- 4.14614 4.15732 4.17463 4.18347 4.18774 Beta virt. eigenvalues -- 4.19450 4.21703 4.23097 4.24236 4.24817 Beta virt. eigenvalues -- 4.27211 4.28705 4.29978 4.30953 4.32191 Beta virt. eigenvalues -- 4.33409 4.35541 4.37071 4.37677 4.39218 Beta virt. eigenvalues -- 4.40425 4.42548 4.42800 4.43948 4.45594 Beta virt. eigenvalues -- 4.46749 4.48228 4.49711 4.51660 4.52224 Beta virt. eigenvalues -- 4.53715 4.54540 4.56185 4.57816 4.58771 Beta virt. eigenvalues -- 4.59625 4.60616 4.62309 4.63966 4.64742 Beta virt. eigenvalues -- 4.65277 4.66101 4.67353 4.68424 4.69092 Beta virt. eigenvalues -- 4.70283 4.71687 4.73315 4.75879 4.77446 Beta virt. eigenvalues -- 4.78046 4.79077 4.80864 4.82554 4.84416 Beta virt. eigenvalues -- 4.86577 4.87622 4.89154 4.90154 4.91433 Beta virt. eigenvalues -- 4.92594 4.94272 4.95767 4.95967 4.97758 Beta virt. eigenvalues -- 5.00728 5.02324 5.03259 5.04054 5.05926 Beta virt. eigenvalues -- 5.06558 5.07460 5.09207 5.11060 5.12116 Beta virt. eigenvalues -- 5.12818 5.14282 5.16442 5.17517 5.19459 Beta virt. eigenvalues -- 5.20659 5.21352 5.23198 5.24361 5.25570 Beta virt. eigenvalues -- 5.26761 5.27229 5.28624 5.30829 5.31453 Beta virt. eigenvalues -- 5.32442 5.35788 5.37289 5.38742 5.39508 Beta virt. eigenvalues -- 5.41703 5.45466 5.46001 5.46701 5.49031 Beta virt. eigenvalues -- 5.50896 5.52884 5.54706 5.56321 5.58598 Beta virt. eigenvalues -- 5.59745 5.61620 5.62358 5.64476 5.66837 Beta virt. eigenvalues -- 5.71731 5.74132 5.75977 5.79700 5.81869 Beta virt. eigenvalues -- 5.84289 5.87907 5.90121 5.91276 5.93265 Beta virt. eigenvalues -- 5.94536 5.97095 5.98247 6.00699 6.02452 Beta virt. eigenvalues -- 6.04300 6.06321 6.07243 6.09500 6.10874 Beta virt. eigenvalues -- 6.13377 6.17086 6.25094 6.27547 6.30413 Beta virt. eigenvalues -- 6.34141 6.35938 6.39683 6.40346 6.42464 Beta virt. eigenvalues -- 6.47940 6.52021 6.53298 6.54781 6.58135 Beta virt. eigenvalues -- 6.59611 6.61029 6.61633 6.64670 6.66550 Beta virt. eigenvalues -- 6.69592 6.70901 6.71986 6.74279 6.76212 Beta virt. eigenvalues -- 6.77115 6.79186 6.81650 6.85180 6.89911 Beta virt. eigenvalues -- 6.91007 6.92560 6.94233 6.95817 7.01759 Beta virt. eigenvalues -- 7.03262 7.05522 7.07065 7.10920 7.13592 Beta virt. eigenvalues -- 7.15579 7.17668 7.23701 7.26663 7.29247 Beta virt. eigenvalues -- 7.30927 7.38414 7.40037 7.47617 7.53116 Beta virt. eigenvalues -- 7.57626 7.66510 7.76354 7.87617 7.91871 Beta virt. eigenvalues -- 8.04336 8.25038 8.39466 8.45615 13.86112 Beta virt. eigenvalues -- 15.62434 15.83264 16.06997 17.49755 17.87227 Beta virt. eigenvalues -- 18.10466 18.30473 18.84955 19.85597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375604 0.441317 -0.002360 -0.010661 -0.061969 -0.028907 2 C 0.441317 7.238509 0.390603 0.496936 -0.668228 -0.079140 3 H -0.002360 0.390603 0.355314 0.005090 -0.000693 -0.024921 4 H -0.010661 0.496936 0.005090 0.428532 -0.065179 -0.027454 5 C -0.061969 -0.668228 -0.000693 -0.065179 7.885908 -0.710686 6 C -0.028907 -0.079140 -0.024921 -0.027454 -0.710686 7.193401 7 H -0.031636 -0.147872 0.002858 -0.006596 -0.226895 -0.016227 8 C 0.004195 0.023980 0.004180 0.003593 -0.022563 -0.308181 9 H 0.001246 0.008412 0.001201 -0.000267 -0.032387 -0.083674 10 H -0.001022 0.004321 0.002296 0.000281 -0.020441 -0.071170 11 C 0.000172 -0.003124 -0.000155 0.000031 -0.055822 0.076959 12 H 0.000214 0.000552 0.000161 -0.000094 0.001514 -0.030638 13 H -0.000022 -0.000774 -0.000290 0.000151 0.012112 0.005886 14 H -0.000043 0.001265 0.000075 0.000023 -0.012853 0.015970 15 C 0.013863 -0.135094 -0.031631 -0.022258 -0.954725 -0.202973 16 H -0.002693 -0.028659 -0.001830 -0.000333 -0.073779 0.001730 17 H 0.003424 0.024053 -0.000659 -0.002871 0.015215 -0.136432 18 H 0.000770 -0.066306 -0.002075 -0.023150 -0.201602 0.052514 19 O 0.003228 0.000348 -0.001125 -0.014708 -0.467807 0.114089 20 O 0.017460 0.006291 -0.004338 -0.000284 -0.158745 0.044761 21 O 0.012405 -0.022254 -0.004712 0.000876 0.085652 -0.528541 22 O -0.001267 0.033091 -0.000828 0.001369 -0.071621 -0.095852 23 H -0.000131 -0.002993 0.000594 -0.000224 0.009117 -0.003526 7 8 9 10 11 12 1 H -0.031636 0.004195 0.001246 -0.001022 0.000172 0.000214 2 C -0.147872 0.023980 0.008412 0.004321 -0.003124 0.000552 3 H 0.002858 0.004180 0.001201 0.002296 -0.000155 0.000161 4 H -0.006596 0.003593 -0.000267 0.000281 0.000031 -0.000094 5 C -0.226895 -0.022563 -0.032387 -0.020441 -0.055822 0.001514 6 C -0.016227 -0.308181 -0.083674 -0.071170 0.076959 -0.030638 7 H 1.098217 -0.170175 0.015903 0.065741 -0.092113 -0.023486 8 C -0.170175 6.359152 0.327526 0.405568 -0.157709 -0.007377 9 H 0.015903 0.327526 0.502719 -0.041419 -0.138968 0.000268 10 H 0.065741 0.405568 -0.041419 0.681478 -0.119470 -0.018726 11 C -0.092113 -0.157709 -0.138968 -0.119470 6.438388 0.400916 12 H -0.023486 -0.007377 0.000268 -0.018726 0.400916 0.362633 13 H -0.032098 -0.000409 -0.023705 -0.011597 0.445134 0.011548 14 H 0.004111 -0.042066 -0.008301 -0.001574 0.431841 -0.010839 15 C 0.036930 -0.002048 -0.001289 -0.053938 -0.001555 0.002070 16 H 0.005228 0.006779 -0.002448 0.004131 0.000743 0.000228 17 H -0.012179 0.037802 0.010183 -0.035227 0.000942 0.000594 18 H 0.004547 -0.006655 -0.003944 0.000064 -0.000023 0.000123 19 O 0.000562 0.070027 -0.012570 0.006442 0.008612 0.000268 20 O -0.043814 0.011043 0.007962 -0.003954 0.000550 0.000485 21 O 0.072670 -0.007605 0.015486 -0.026159 0.005279 0.013804 22 O -0.020721 0.005522 -0.007179 0.026545 -0.002061 0.003698 23 H 0.001298 -0.005542 0.003294 0.003444 -0.004383 0.003894 13 14 15 16 17 18 1 H -0.000022 -0.000043 0.013863 -0.002693 0.003424 0.000770 2 C -0.000774 0.001265 -0.135094 -0.028659 0.024053 -0.066306 3 H -0.000290 0.000075 -0.031631 -0.001830 -0.000659 -0.002075 4 H 0.000151 0.000023 -0.022258 -0.000333 -0.002871 -0.023150 5 C 0.012112 -0.012853 -0.954725 -0.073779 0.015215 -0.201602 6 C 0.005886 0.015970 -0.202973 0.001730 -0.136432 0.052514 7 H -0.032098 0.004111 0.036930 0.005228 -0.012179 0.004547 8 C -0.000409 -0.042066 -0.002048 0.006779 0.037802 -0.006655 9 H -0.023705 -0.008301 -0.001289 -0.002448 0.010183 -0.003944 10 H -0.011597 -0.001574 -0.053938 0.004131 -0.035227 0.000064 11 C 0.445134 0.431841 -0.001555 0.000743 0.000942 -0.000023 12 H 0.011548 -0.010839 0.002070 0.000228 0.000594 0.000123 13 H 0.371418 -0.002641 -0.000405 0.000222 0.000568 -0.000155 14 H -0.002641 0.366958 0.001760 -0.000059 0.000034 -0.000017 15 C -0.000405 0.001760 7.238074 0.387924 0.394317 0.543293 16 H 0.000222 -0.000059 0.387924 0.398454 -0.041517 0.005170 17 H 0.000568 0.000034 0.394317 -0.041517 0.486052 -0.030291 18 H -0.000155 -0.000017 0.543293 0.005170 -0.030291 0.515252 19 O 0.001844 0.000449 0.051090 0.004921 0.021253 0.026317 20 O 0.001052 0.000213 0.017804 0.000144 -0.005978 -0.000757 21 O -0.009104 -0.003498 0.061692 0.000137 0.011836 -0.000278 22 O 0.000641 0.003220 0.004570 0.005368 -0.000747 0.000990 23 H -0.001290 -0.000140 0.005478 -0.002354 0.000236 -0.000157 19 20 21 22 23 1 H 0.003228 0.017460 0.012405 -0.001267 -0.000131 2 C 0.000348 0.006291 -0.022254 0.033091 -0.002993 3 H -0.001125 -0.004338 -0.004712 -0.000828 0.000594 4 H -0.014708 -0.000284 0.000876 0.001369 -0.000224 5 C -0.467807 -0.158745 0.085652 -0.071621 0.009117 6 C 0.114089 0.044761 -0.528541 -0.095852 -0.003526 7 H 0.000562 -0.043814 0.072670 -0.020721 0.001298 8 C 0.070027 0.011043 -0.007605 0.005522 -0.005542 9 H -0.012570 0.007962 0.015486 -0.007179 0.003294 10 H 0.006442 -0.003954 -0.026159 0.026545 0.003444 11 C 0.008612 0.000550 0.005279 -0.002061 -0.004383 12 H 0.000268 0.000485 0.013804 0.003698 0.003894 13 H 0.001844 0.001052 -0.009104 0.000641 -0.001290 14 H 0.000449 0.000213 -0.003498 0.003220 -0.000140 15 C 0.051090 0.017804 0.061692 0.004570 0.005478 16 H 0.004921 0.000144 0.000137 0.005368 -0.002354 17 H 0.021253 -0.005978 0.011836 -0.000747 0.000236 18 H 0.026317 -0.000757 -0.000278 0.000990 -0.000157 19 O 8.816909 -0.312560 -0.003008 0.005687 -0.000716 20 O -0.312560 8.868467 0.013364 -0.001060 -0.000098 21 O -0.003008 0.013364 9.120920 -0.213570 0.026159 22 O 0.005687 -0.001060 -0.213570 8.436993 0.157723 23 H -0.000716 -0.000098 0.026159 0.157723 0.702574 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000981 -0.004400 0.000623 0.000866 -0.005713 0.007150 2 C -0.004400 0.008592 0.001186 0.002102 -0.008680 0.014523 3 H 0.000623 0.001186 0.001621 -0.005853 0.017062 -0.008934 4 H 0.000866 0.002102 -0.005853 0.010346 -0.021238 0.003357 5 C -0.005713 -0.008680 0.017062 -0.021238 -0.061348 0.048432 6 C 0.007150 0.014523 -0.008934 0.003357 0.048432 0.033984 7 H -0.002971 -0.000151 0.003171 -0.001752 0.017103 -0.039728 8 C -0.000020 0.002932 0.000433 -0.000159 -0.000565 -0.011193 9 H 0.000088 0.001019 0.000021 -0.000046 -0.005951 0.005149 10 H -0.000342 -0.000995 0.000421 -0.000121 -0.001880 -0.009078 11 C 0.000124 0.000580 -0.000069 0.000061 0.005627 -0.002922 12 H 0.000036 0.000108 -0.000010 -0.000009 -0.001448 0.003430 13 H 0.000056 0.000002 -0.000089 0.000051 -0.000970 0.000580 14 H -0.000002 0.000057 0.000021 0.000001 0.002049 -0.002696 15 C 0.002690 -0.002992 -0.006352 0.008269 -0.014621 -0.007065 16 H 0.000345 0.000598 -0.000869 0.000304 0.003572 -0.003520 17 H 0.000089 0.000991 -0.000110 0.000182 0.000577 0.001028 18 H 0.000472 0.001293 -0.000987 0.001278 -0.007296 -0.000083 19 O 0.001763 -0.015938 -0.001870 0.007524 0.010754 -0.028783 20 O -0.005113 -0.004377 0.002508 -0.006107 0.017304 0.007817 21 O 0.001550 0.002202 -0.002527 0.001136 -0.006100 0.010600 22 O -0.000354 -0.000402 0.000837 -0.000240 0.002509 -0.005731 23 H 0.000005 0.000032 -0.000044 -0.000005 -0.000906 0.000771 7 8 9 10 11 12 1 H -0.002971 -0.000020 0.000088 -0.000342 0.000124 0.000036 2 C -0.000151 0.002932 0.001019 -0.000995 0.000580 0.000108 3 H 0.003171 0.000433 0.000021 0.000421 -0.000069 -0.000010 4 H -0.001752 -0.000159 -0.000046 -0.000121 0.000061 -0.000009 5 C 0.017103 -0.000565 -0.005951 -0.001880 0.005627 -0.001448 6 C -0.039728 -0.011193 0.005149 -0.009078 -0.002922 0.003430 7 H 0.025683 0.005261 -0.005251 0.006641 -0.001588 -0.000923 8 C 0.005261 0.005947 -0.000895 0.003161 0.000665 -0.004142 9 H -0.005251 -0.000895 0.008283 -0.008475 0.003391 0.000645 10 H 0.006641 0.003161 -0.008475 0.019387 -0.003917 -0.002430 11 C -0.001588 0.000665 0.003391 -0.003917 -0.003005 0.002095 12 H -0.000923 -0.004142 0.000645 -0.002430 0.002095 0.002114 13 H 0.001214 0.000675 -0.000211 0.000490 -0.000584 -0.001289 14 H -0.000231 0.001725 0.000208 0.000483 -0.000720 0.000648 15 C -0.004818 -0.001518 0.001075 -0.002482 0.000087 0.000235 16 H -0.000598 0.000802 -0.000097 0.000043 -0.000069 0.000026 17 H 0.000424 -0.000912 -0.000562 0.001908 -0.000191 0.000097 18 H -0.000581 -0.000403 0.000304 -0.000622 0.000091 -0.000027 19 O 0.013171 0.001751 -0.007407 0.006017 -0.001844 -0.000211 20 O -0.010411 -0.003164 0.004694 -0.001613 -0.000321 0.000201 21 O -0.009692 -0.004331 0.002365 -0.006845 0.002253 0.001097 22 O 0.002052 0.002546 -0.000193 0.001975 -0.000513 -0.000188 23 H -0.000149 -0.000113 -0.000024 -0.000112 0.000046 -0.000045 13 14 15 16 17 18 1 H 0.000056 -0.000002 0.002690 0.000345 0.000089 0.000472 2 C 0.000002 0.000057 -0.002992 0.000598 0.000991 0.001293 3 H -0.000089 0.000021 -0.006352 -0.000869 -0.000110 -0.000987 4 H 0.000051 0.000001 0.008269 0.000304 0.000182 0.001278 5 C -0.000970 0.002049 -0.014621 0.003572 0.000577 -0.007296 6 C 0.000580 -0.002696 -0.007065 -0.003520 0.001028 -0.000083 7 H 0.001214 -0.000231 -0.004818 -0.000598 0.000424 -0.000581 8 C 0.000675 0.001725 -0.001518 0.000802 -0.000912 -0.000403 9 H -0.000211 0.000208 0.001075 -0.000097 -0.000562 0.000304 10 H 0.000490 0.000483 -0.002482 0.000043 0.001908 -0.000622 11 C -0.000584 -0.000720 0.000087 -0.000069 -0.000191 0.000091 12 H -0.001289 0.000648 0.000235 0.000026 0.000097 -0.000027 13 H 0.000980 0.000072 0.000240 0.000032 -0.000081 0.000035 14 H 0.000072 -0.001217 -0.000285 -0.000063 -0.000019 0.000002 15 C 0.000240 -0.000285 0.024463 -0.002150 -0.001409 0.004273 16 H 0.000032 -0.000063 -0.002150 -0.003233 0.003528 0.000592 17 H -0.000081 -0.000019 -0.001409 0.003528 -0.003095 -0.001347 18 H 0.000035 0.000002 0.004273 0.000592 -0.001347 0.001124 19 O -0.000081 -0.000184 0.012371 0.000674 -0.000924 0.003142 20 O 0.000172 -0.000091 -0.003266 -0.000072 -0.000336 -0.000127 21 O -0.000606 0.000216 0.002310 0.000206 -0.000388 0.000531 22 O 0.000016 0.000014 -0.001088 -0.000316 0.000196 -0.000119 23 H 0.000006 0.000022 0.000123 0.000106 -0.000030 -0.000004 19 20 21 22 23 1 H 0.001763 -0.005113 0.001550 -0.000354 0.000005 2 C -0.015938 -0.004377 0.002202 -0.000402 0.000032 3 H -0.001870 0.002508 -0.002527 0.000837 -0.000044 4 H 0.007524 -0.006107 0.001136 -0.000240 -0.000005 5 C 0.010754 0.017304 -0.006100 0.002509 -0.000906 6 C -0.028783 0.007817 0.010600 -0.005731 0.000771 7 H 0.013171 -0.010411 -0.009692 0.002052 -0.000149 8 C 0.001751 -0.003164 -0.004331 0.002546 -0.000113 9 H -0.007407 0.004694 0.002365 -0.000193 -0.000024 10 H 0.006017 -0.001613 -0.006845 0.001975 -0.000112 11 C -0.001844 -0.000321 0.002253 -0.000513 0.000046 12 H -0.000211 0.000201 0.001097 -0.000188 -0.000045 13 H -0.000081 0.000172 -0.000606 0.000016 0.000006 14 H -0.000184 -0.000091 0.000216 0.000014 0.000022 15 C 0.012371 -0.003266 0.002310 -0.001088 0.000123 16 H 0.000674 -0.000072 0.000206 -0.000316 0.000106 17 H -0.000924 -0.000336 -0.000388 0.000196 -0.000030 18 H 0.003142 -0.000127 0.000531 -0.000119 -0.000004 19 O 0.472545 -0.178664 -0.002671 0.000363 0.000030 20 O -0.178664 0.884378 0.001137 -0.000147 -0.000006 21 O -0.002671 0.001137 0.011894 -0.004001 0.000717 22 O 0.000363 -0.000147 -0.004001 0.003320 -0.000427 23 H 0.000030 -0.000006 0.000717 -0.000427 -0.000008 Mulliken charges and spin densities: 1 2 1 H 0.266813 -0.004039 2 C -1.515236 -0.001720 3 H 0.313245 0.000190 4 H 0.237196 -0.000052 5 C 1.796475 -0.011726 6 C 0.843010 0.017087 7 H 0.515744 -0.004124 8 C -0.529039 -0.001518 9 H 0.461951 -0.001871 10 H 0.204387 0.001613 11 C -1.234185 -0.000722 12 H 0.288192 0.000007 13 H 0.231913 0.000709 14 H 0.256114 0.000011 15 C -1.352949 0.008090 16 H 0.332491 -0.000159 17 H 0.259392 -0.000384 18 H 0.186367 0.001539 19 O -0.319555 0.291527 20 O -0.458009 0.704397 21 O -0.621551 0.001052 22 O -0.270511 0.000109 23 H 0.107744 -0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.697981 -0.005621 5 C 1.796475 -0.011726 6 C 1.358754 0.012963 8 C 0.137299 -0.001776 11 C -0.457966 0.000004 15 C -0.574698 0.009085 19 O -0.319555 0.291527 20 O -0.458009 0.704397 21 O -0.621551 0.001052 22 O -0.162767 0.000095 APT charges: 1 1 H 0.019742 2 C -0.043801 3 H 0.036067 4 H -0.003778 5 C 0.380132 6 C 0.354691 7 H 0.003618 8 C 0.015989 9 H 0.000180 10 H -0.010338 11 C 0.065634 12 H -0.015471 13 H -0.011570 14 H -0.022496 15 C -0.035755 16 H 0.039063 17 H 0.009644 18 H 0.003673 19 O -0.294125 20 O -0.139781 21 O -0.301994 22 O -0.299768 23 H 0.250442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.008231 5 C 0.380132 6 C 0.358310 8 C 0.005831 11 C 0.016097 15 C 0.016625 19 O -0.294125 20 O -0.139781 21 O -0.301994 22 O -0.049327 Electronic spatial extent (au): = 1532.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2485 Y= -1.0772 Z= 1.3348 Tot= 2.8280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3236 YY= -64.8055 ZZ= -61.9423 XY= -4.1744 XZ= -0.6242 YZ= -0.6356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3669 YY= -3.1150 ZZ= -0.2519 XY= -4.1744 XZ= -0.6242 YZ= -0.6356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1451 YYY= -3.1060 ZZZ= -2.6465 XYY= -9.5649 XXY= -21.2445 XXZ= 2.2806 XZZ= 2.1289 YZZ= 0.9487 YYZ= 1.6236 XYZ= 2.1050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -958.1282 YYYY= -619.7902 ZZZZ= -326.1320 XXXY= 48.9402 XXXZ= 2.2464 YYYX= 22.7378 YYYZ= 1.2152 ZZZX= -2.8641 ZZZY= -2.0418 XXYY= -264.9930 XXZZ= -225.4940 YYZZ= -155.4861 XXYZ= 3.1240 YYXZ= 0.7073 ZZXY= 5.7857 N-N= 6.179655500640D+02 E-N=-2.493790358439D+03 KE= 5.340850824700D+02 Exact polarizability: 98.144 0.554 95.206 -2.525 -4.536 86.428 Approx polarizability: 96.766 5.691 103.000 -2.817 -7.509 100.794 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.37175 -0.13265 -0.12400 2 C(13) 0.00235 2.64394 0.94343 0.88193 3 H(1) -0.00042 -1.88280 -0.67183 -0.62804 4 H(1) -0.00026 -1.16412 -0.41539 -0.38831 5 C(13) -0.00946 -10.63477 -3.79475 -3.54738 6 C(13) 0.00241 2.70956 0.96684 0.90381 7 H(1) -0.00025 -1.12936 -0.40298 -0.37671 8 C(13) -0.00035 -0.38951 -0.13899 -0.12993 9 H(1) 0.00006 0.27540 0.09827 0.09186 10 H(1) 0.00019 0.83930 0.29948 0.27996 11 C(13) 0.00002 0.02659 0.00949 0.00887 12 H(1) 0.00005 0.23018 0.08213 0.07678 13 H(1) 0.00001 0.02619 0.00934 0.00873 14 H(1) 0.00004 0.16111 0.05749 0.05374 15 C(13) -0.00089 -1.00429 -0.35836 -0.33500 16 H(1) -0.00048 -2.15623 -0.76939 -0.71924 17 H(1) -0.00012 -0.55709 -0.19878 -0.18582 18 H(1) -0.00009 -0.39918 -0.14244 -0.13315 19 O(17) 0.03972 -24.08071 -8.59260 -8.03246 20 O(17) 0.03990 -24.18699 -8.63052 -8.06791 21 O(17) -0.00037 0.22146 0.07902 0.07387 22 O(17) -0.00031 0.18860 0.06730 0.06291 23 H(1) -0.00002 -0.08364 -0.02984 -0.02790 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007854 0.008646 -0.000792 2 Atom -0.011929 0.008767 0.003162 3 Atom -0.002780 0.005499 -0.002718 4 Atom -0.003681 0.009052 -0.005371 5 Atom -0.002458 0.009662 -0.007204 6 Atom 0.009681 -0.004730 -0.004950 7 Atom 0.011800 -0.006332 -0.005468 8 Atom 0.005909 -0.002386 -0.003523 9 Atom 0.007885 -0.005447 -0.002438 10 Atom 0.002752 -0.001874 -0.000878 11 Atom 0.003359 -0.001607 -0.001752 12 Atom 0.002228 -0.001087 -0.001141 13 Atom 0.003566 -0.001709 -0.001857 14 Atom 0.001949 -0.001026 -0.000923 15 Atom -0.002717 0.003350 -0.000632 16 Atom -0.001292 0.002278 -0.000986 17 Atom -0.002290 -0.001378 0.003667 18 Atom -0.004429 0.003444 0.000986 19 Atom 0.982868 -0.168030 -0.814838 20 Atom 1.776559 -0.361843 -1.414717 21 Atom 0.013303 -0.006246 -0.007056 22 Atom -0.001181 0.002336 -0.001155 23 Atom 0.001036 -0.000005 -0.001032 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001898 0.001017 0.008312 2 Atom -0.001755 -0.006218 0.013095 3 Atom 0.002206 -0.000081 0.001502 4 Atom -0.005005 -0.000559 0.001667 5 Atom 0.009277 -0.000924 -0.001638 6 Atom -0.002012 0.014799 -0.009792 7 Atom 0.009578 0.007295 0.001494 8 Atom 0.001838 -0.002474 -0.000028 9 Atom -0.002199 -0.006273 0.000743 10 Atom 0.001630 -0.002462 -0.000818 11 Atom -0.000275 -0.000255 -0.000091 12 Atom 0.000421 0.000142 0.000008 13 Atom -0.001028 0.000543 -0.000190 14 Atom -0.000413 -0.000638 0.000063 15 Atom 0.003154 -0.003409 -0.005920 16 Atom 0.002097 -0.001320 -0.002687 17 Atom 0.002576 -0.004322 -0.005278 18 Atom -0.000377 0.000277 -0.006585 19 Atom -1.036961 -0.290954 0.193600 20 Atom -1.916841 -0.533485 0.338355 21 Atom 0.001681 0.001932 0.000228 22 Atom 0.001733 0.000097 -0.002568 23 Atom 0.001457 -0.000146 -0.000109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.306 -1.537 -1.436 0.9946 -0.1013 -0.0233 1 H(1) Bbb -0.0056 -3.003 -1.072 -1.002 -0.0306 -0.4999 0.8655 Bcc 0.0137 7.309 2.608 2.438 0.0993 0.8601 0.5003 Baa -0.0147 -1.968 -0.702 -0.657 0.8806 -0.1792 0.4387 2 C(13) Bbb -0.0056 -0.747 -0.267 -0.249 -0.4444 -0.6333 0.6336 Bcc 0.0202 2.715 0.969 0.906 -0.1643 0.7529 0.6373 Baa -0.0036 -1.930 -0.689 -0.644 0.7928 -0.2810 0.5408 3 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 -0.5635 0.0002 0.8261 Bcc 0.0063 3.351 1.196 1.118 0.2322 0.9597 0.1581 Baa -0.0056 -2.967 -1.059 -0.990 -0.0722 -0.1374 0.9879 4 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 0.9430 0.3133 0.1125 Bcc 0.0110 5.855 2.089 1.953 -0.3250 0.9396 0.1070 Baa -0.0075 -1.005 -0.359 -0.335 0.8607 -0.4413 0.2541 5 C(13) Bbb -0.0074 -0.987 -0.352 -0.329 -0.1851 0.1937 0.9634 Bcc 0.0148 1.992 0.711 0.664 0.4744 0.8762 -0.0850 Baa -0.0184 -2.468 -0.881 -0.823 -0.3745 0.5031 0.7789 6 C(13) Bbb -0.0024 -0.328 -0.117 -0.110 0.4928 0.8195 -0.2924 Bcc 0.0208 2.796 0.998 0.933 0.7854 -0.2743 0.5549 Baa -0.0111 -5.913 -2.110 -1.972 -0.4577 0.8032 0.3812 7 H(1) Bbb -0.0071 -3.787 -1.351 -1.263 -0.0989 -0.4721 0.8760 Bcc 0.0182 9.699 3.461 3.235 0.8836 0.3633 0.2955 Baa -0.0042 -0.569 -0.203 -0.190 0.2724 -0.2559 0.9275 8 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 -0.1183 0.9478 0.2962 Bcc 0.0069 0.921 0.329 0.307 0.9549 0.1904 -0.2279 Baa -0.0059 -3.151 -1.124 -1.051 0.3071 0.8779 0.3673 9 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.3190 -0.4586 0.8294 Bcc 0.0112 5.958 2.126 1.988 0.8966 -0.1375 -0.4209 Baa -0.0024 -1.277 -0.456 -0.426 -0.2521 0.9615 0.1096 10 H(1) Bbb -0.0021 -1.132 -0.404 -0.378 0.4468 0.0152 0.8945 Bcc 0.0045 2.409 0.860 0.804 0.8584 0.2745 -0.4334 Baa -0.0018 -0.244 -0.087 -0.081 0.0682 0.4648 0.8828 11 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 0.0251 0.8838 -0.4672 Bcc 0.0034 0.454 0.162 0.152 0.9974 -0.0540 -0.0486 Baa -0.0012 -0.616 -0.220 -0.205 -0.1053 0.5722 0.8133 12 H(1) Bbb -0.0011 -0.604 -0.216 -0.202 -0.0771 0.8107 -0.5804 Bcc 0.0023 1.220 0.435 0.407 0.9914 0.1238 0.0413 Baa -0.0020 -1.064 -0.380 -0.355 0.0555 0.6842 0.7271 13 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 0.2030 0.7053 -0.6792 Bcc 0.0038 2.036 0.727 0.679 0.9776 -0.1853 0.0997 Baa -0.0011 -0.585 -0.209 -0.195 0.2190 0.8347 0.5053 14 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 0.1049 -0.5350 0.8383 Bcc 0.0021 1.142 0.407 0.381 0.9701 -0.1306 -0.2048 Baa -0.0056 -0.747 -0.266 -0.249 0.5771 0.3002 0.7595 15 C(13) Bbb -0.0038 -0.506 -0.180 -0.169 0.7356 -0.5951 -0.3237 Bcc 0.0093 1.252 0.447 0.418 0.3548 0.7455 -0.5643 Baa -0.0025 -1.360 -0.485 -0.454 0.3833 0.3165 0.8677 16 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.8433 -0.5031 -0.1890 Bcc 0.0048 2.559 0.913 0.854 0.3767 0.8042 -0.4597 Baa -0.0048 -2.537 -0.905 -0.846 0.3680 0.6912 0.6220 17 H(1) Bbb -0.0044 -2.370 -0.846 -0.791 0.8388 -0.5354 0.0986 Bcc 0.0092 4.907 1.751 1.637 -0.4011 -0.4854 0.7768 Baa -0.0045 -2.400 -0.856 -0.801 0.4625 0.5788 0.6716 18 H(1) Bbb -0.0044 -2.364 -0.844 -0.789 0.8859 -0.2718 -0.3758 Bcc 0.0089 4.765 1.700 1.589 -0.0349 0.7688 -0.6385 Baa -0.8684 62.838 22.422 20.960 0.0132 -0.2482 0.9686 19 O(17) Bbb -0.7745 56.041 19.997 18.693 0.5224 0.8277 0.2049 Bcc 1.6429 -118.879 -42.419 -39.654 0.8526 -0.5033 -0.1406 Baa -1.5195 109.949 39.232 36.675 -0.1804 -0.5391 0.8227 20 O(17) Bbb -1.4732 106.600 38.037 35.558 0.4893 0.6764 0.5505 Bcc 2.9927 -216.548 -77.270 -72.233 0.8532 -0.5019 -0.1418 Baa -0.0072 0.524 0.187 0.175 -0.0868 -0.0803 0.9930 21 O(17) Bbb -0.0064 0.462 0.165 0.154 -0.0919 0.9931 0.0723 Bcc 0.0136 -0.986 -0.352 -0.329 0.9920 0.0850 0.0936 Baa -0.0030 0.220 0.078 0.073 -0.5022 0.4992 0.7061 22 O(17) Bbb -0.0011 0.078 0.028 0.026 0.8197 0.0147 0.5727 Bcc 0.0041 -0.298 -0.106 -0.099 0.2755 0.8663 -0.4166 Baa -0.0010 -0.557 -0.199 -0.186 -0.1537 0.3134 0.9371 23 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 -0.5572 0.7557 -0.3441 Bcc 0.0021 1.106 0.395 0.369 0.8160 0.5751 -0.0584 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.7959 -1.5917 -0.0008 0.0006 0.0006 11.3533 Low frequencies --- 56.3202 83.8153 127.9079 Diagonal vibrational polarizability: 15.0423676 41.0176687 44.7752225 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 -- 56.3172 83.8128 127.9077 Red. masses -- 4.6355 2.7925 6.6911 Frc consts -- 0.0087 0.0116 0.0645 IR Inten -- 2.3018 1.3464 1.5855 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.22 0.06 -0.02 -0.03 0.02 -0.15 0.19 -0.11 2 6 -0.09 -0.09 0.12 -0.02 -0.02 0.02 -0.04 0.17 -0.12 3 1 -0.10 -0.09 0.27 -0.02 -0.03 0.03 0.05 0.12 -0.11 4 1 -0.08 -0.06 0.09 -0.02 -0.02 0.03 0.00 0.26 -0.20 5 6 -0.03 0.04 0.05 -0.03 -0.01 0.01 -0.06 0.06 -0.04 6 6 -0.02 0.07 0.04 -0.03 -0.03 0.02 -0.10 0.01 0.00 7 1 0.00 0.15 0.11 -0.03 -0.02 0.03 -0.15 -0.01 -0.04 8 6 -0.06 -0.06 0.10 -0.03 -0.05 0.03 -0.11 0.01 -0.01 9 1 -0.11 -0.06 0.16 0.03 -0.20 0.22 -0.10 -0.03 0.06 10 1 -0.03 -0.13 0.05 -0.21 -0.13 -0.10 -0.16 -0.02 -0.05 11 6 -0.10 -0.07 0.15 0.14 0.24 -0.02 -0.06 0.08 -0.04 12 1 -0.06 -0.07 0.10 0.13 0.41 -0.29 -0.02 0.12 -0.16 13 1 -0.15 0.00 0.20 0.34 0.39 0.19 0.00 0.16 0.06 14 1 -0.12 -0.16 0.19 0.08 0.14 0.00 -0.12 0.00 -0.03 15 6 -0.04 0.16 0.11 0.00 0.02 0.03 -0.02 -0.05 -0.09 16 1 -0.17 0.25 0.21 0.07 -0.03 0.03 0.12 -0.14 -0.16 17 1 0.10 0.29 0.06 -0.07 0.00 0.01 -0.13 -0.16 -0.04 18 1 -0.06 0.04 0.08 0.01 0.11 0.05 0.02 0.08 -0.09 19 8 0.04 0.02 -0.07 -0.03 0.00 -0.02 -0.17 0.09 0.07 20 8 0.13 -0.13 -0.14 -0.13 0.02 -0.03 0.43 -0.17 0.02 21 8 0.02 0.12 -0.09 -0.02 -0.02 0.00 -0.08 -0.05 0.07 22 8 0.11 -0.03 -0.21 0.14 -0.13 -0.04 0.15 -0.10 0.12 23 1 0.11 -0.09 -0.16 0.13 -0.23 0.02 0.13 -0.25 0.18 4 5 6 A A A Frequencies -- 144.1149 185.3034 206.3517 Red. masses -- 3.2965 1.6198 1.2282 Frc consts -- 0.0403 0.0328 0.0308 IR Inten -- 0.7830 0.3714 0.7003 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 -0.01 0.11 0.00 0.04 0.40 0.15 0.12 2 6 -0.12 -0.07 -0.04 0.08 0.01 0.04 0.05 -0.02 0.04 3 1 -0.24 0.00 -0.11 0.12 -0.01 0.03 -0.16 0.10 -0.25 4 1 -0.15 -0.22 -0.03 0.06 0.06 0.10 -0.07 -0.31 0.27 5 6 -0.04 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 6 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.00 -0.05 7 1 0.03 0.04 -0.02 0.00 -0.06 -0.06 0.00 -0.01 -0.06 8 6 0.01 0.14 -0.04 0.07 0.03 -0.02 0.03 0.00 -0.02 9 1 -0.01 0.24 -0.19 0.14 0.02 -0.12 0.04 -0.01 -0.03 10 1 0.09 0.24 0.07 0.12 0.08 0.04 0.06 -0.02 -0.03 11 6 -0.07 -0.03 -0.06 0.02 0.06 0.10 -0.02 -0.01 0.07 12 1 -0.14 -0.16 0.25 -0.28 0.03 0.54 0.06 0.02 -0.07 13 1 -0.17 -0.26 -0.30 -0.04 -0.27 -0.22 -0.09 0.17 0.20 14 1 0.03 0.19 -0.13 0.34 0.44 0.10 -0.08 -0.20 0.16 15 6 -0.04 -0.04 -0.01 -0.05 0.01 0.00 -0.05 0.02 -0.01 16 1 0.06 -0.10 -0.03 -0.08 0.03 0.00 0.20 -0.15 -0.10 17 1 -0.12 -0.08 -0.02 -0.03 0.03 -0.01 -0.35 -0.10 -0.07 18 1 -0.02 0.06 0.01 -0.06 -0.02 0.02 -0.03 0.30 0.13 19 8 0.08 -0.10 0.02 -0.09 0.04 0.01 0.00 0.00 -0.01 20 8 -0.06 0.03 0.07 0.00 -0.02 -0.01 0.01 0.00 -0.01 21 8 -0.06 0.09 0.02 -0.02 -0.03 -0.03 -0.02 -0.01 -0.02 22 8 0.26 -0.04 0.03 0.00 -0.05 -0.04 0.01 0.02 0.02 23 1 0.24 -0.16 0.23 0.00 -0.06 -0.03 0.01 0.07 0.11 7 8 9 A A A Frequencies -- 217.5078 227.5279 242.8938 Red. masses -- 1.6167 1.1707 1.3579 Frc consts -- 0.0451 0.0357 0.0472 IR Inten -- 5.9634 94.9746 6.2483 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.10 0.04 -0.08 -0.08 -0.02 -0.29 -0.26 -0.08 2 6 -0.01 0.02 0.01 0.03 0.00 0.01 0.03 -0.02 0.03 3 1 -0.07 0.06 -0.08 0.12 -0.06 0.11 0.31 -0.18 0.37 4 1 -0.03 -0.06 0.02 0.06 0.12 -0.04 0.14 0.36 -0.13 5 6 0.01 -0.01 0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.08 0.01 -0.01 -0.01 0.01 0.02 -0.02 7 1 0.02 0.04 0.11 0.02 -0.02 -0.01 0.04 0.02 -0.02 8 6 -0.04 -0.02 0.05 0.03 0.02 -0.01 0.02 0.04 -0.02 9 1 -0.07 -0.02 0.09 0.03 0.05 -0.05 0.03 0.05 -0.06 10 1 -0.11 -0.01 0.04 0.06 0.06 0.03 0.06 0.05 0.00 11 6 0.02 -0.02 -0.07 0.01 -0.01 0.00 -0.02 0.00 0.03 12 1 -0.09 -0.04 0.12 0.08 -0.02 -0.10 0.04 0.00 -0.04 13 1 0.10 -0.24 -0.24 -0.02 0.07 0.06 -0.09 0.11 0.10 14 1 0.09 0.24 -0.19 -0.06 -0.12 0.02 -0.06 -0.12 0.09 15 6 0.12 -0.03 0.03 0.01 -0.01 0.00 -0.02 -0.06 -0.02 16 1 0.48 -0.27 -0.06 -0.03 0.02 0.02 0.22 -0.21 -0.12 17 1 -0.23 -0.23 0.03 0.06 0.02 0.01 -0.27 -0.21 -0.02 18 1 0.19 0.37 0.11 0.01 -0.05 -0.02 0.02 0.19 0.07 19 8 -0.02 0.03 0.00 -0.04 0.01 0.01 -0.04 -0.01 0.01 20 8 -0.01 -0.05 -0.05 -0.01 -0.01 0.01 -0.05 -0.05 -0.02 21 8 -0.01 0.05 0.00 -0.04 0.01 0.00 0.02 0.03 -0.02 22 8 -0.04 0.01 -0.06 0.01 -0.04 -0.06 0.03 0.07 0.03 23 1 -0.03 0.16 0.07 0.06 0.58 0.72 0.02 -0.12 -0.18 10 11 12 A A A Frequencies -- 265.5920 296.5916 321.8109 Red. masses -- 2.3584 2.3824 4.4220 Frc consts -- 0.0980 0.1235 0.2698 IR Inten -- 4.6405 10.8619 4.6120 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.24 -0.10 -0.08 -0.11 -0.02 0.03 0.23 0.04 2 6 -0.08 -0.07 -0.02 -0.05 -0.07 0.01 0.09 0.15 0.00 3 1 0.01 -0.13 0.23 -0.10 -0.05 0.07 0.24 0.08 -0.07 4 1 0.00 0.09 -0.17 -0.04 -0.11 -0.04 0.11 0.29 -0.01 5 6 0.00 0.02 -0.04 0.00 -0.03 0.00 0.03 0.05 0.05 6 6 -0.02 -0.02 -0.05 -0.01 -0.05 -0.01 -0.03 0.01 0.09 7 1 -0.06 -0.01 -0.05 0.03 -0.11 -0.05 -0.06 -0.08 0.01 8 6 -0.06 -0.08 -0.03 0.10 0.10 -0.04 -0.04 0.18 -0.01 9 1 -0.04 -0.14 0.06 0.15 0.17 -0.23 -0.01 0.26 -0.18 10 1 -0.09 -0.14 -0.09 0.18 0.22 0.09 0.00 0.32 0.14 11 6 -0.04 0.05 0.04 0.02 -0.02 0.00 -0.12 0.08 0.01 12 1 -0.21 0.11 0.16 0.19 -0.07 -0.13 -0.02 0.04 -0.05 13 1 -0.02 -0.04 -0.03 -0.08 0.15 0.11 -0.22 0.19 0.07 14 1 0.12 0.19 0.08 -0.10 -0.24 0.05 -0.18 -0.06 0.06 15 6 0.00 0.10 -0.01 0.15 0.07 0.04 -0.07 -0.04 0.01 16 1 0.25 -0.07 -0.02 0.26 -0.01 0.17 -0.02 -0.08 -0.16 17 1 -0.27 0.03 -0.09 0.14 0.08 0.02 -0.22 -0.13 0.01 18 1 0.04 0.42 0.11 0.21 0.22 -0.04 -0.10 -0.01 0.13 19 8 0.11 -0.04 -0.01 -0.07 0.03 0.02 0.24 -0.06 -0.03 20 8 0.08 0.13 0.09 0.05 0.06 0.07 -0.01 -0.03 -0.07 21 8 0.04 -0.09 -0.02 -0.11 0.00 -0.01 0.02 -0.06 0.09 22 8 -0.05 -0.02 0.00 -0.06 -0.09 -0.07 -0.11 -0.22 -0.11 23 1 -0.03 0.22 0.18 -0.09 -0.36 -0.33 -0.10 -0.11 -0.12 13 14 15 A A A Frequencies -- 324.2397 343.9730 372.4794 Red. masses -- 3.1985 3.0756 2.7608 Frc consts -- 0.1981 0.2144 0.2257 IR Inten -- 6.1547 3.2033 0.9791 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.10 -0.04 0.35 -0.14 0.07 -0.08 0.35 -0.03 2 6 0.09 0.00 0.00 0.20 -0.06 0.10 0.05 0.14 -0.13 3 1 0.24 -0.09 0.12 0.30 -0.11 0.10 0.22 0.06 -0.31 4 1 0.12 0.19 0.00 0.15 0.06 0.30 0.10 0.27 -0.22 5 6 0.01 0.00 -0.06 0.02 -0.04 -0.04 -0.02 -0.08 0.01 6 6 -0.01 0.00 0.04 -0.06 0.01 -0.03 0.00 -0.03 -0.04 7 1 -0.10 0.04 0.04 -0.04 0.02 -0.01 0.06 -0.02 -0.02 8 6 0.06 -0.06 0.12 -0.14 -0.03 -0.03 0.01 -0.04 -0.04 9 1 0.02 -0.06 0.18 -0.18 -0.07 0.09 0.02 -0.05 -0.03 10 1 0.01 -0.11 0.06 -0.19 -0.10 -0.11 0.01 -0.05 -0.05 11 6 0.15 -0.13 -0.06 -0.13 0.07 -0.02 0.01 -0.01 0.01 12 1 0.23 -0.20 -0.06 -0.22 0.13 0.01 -0.02 0.02 0.01 13 1 0.26 -0.23 -0.12 -0.11 0.06 -0.02 -0.01 0.02 0.02 14 1 0.03 -0.04 -0.23 -0.05 0.11 0.02 0.04 -0.02 0.05 15 6 -0.16 0.06 -0.05 0.15 -0.04 -0.03 0.02 0.16 0.12 16 1 -0.10 0.02 -0.12 0.06 0.02 0.07 0.06 0.13 0.39 17 1 -0.35 0.06 -0.16 0.35 0.01 0.04 0.01 0.35 -0.07 18 1 -0.20 0.15 0.16 0.18 -0.15 -0.21 0.04 0.32 0.16 19 8 0.05 0.00 -0.04 0.06 -0.06 -0.02 0.02 -0.14 0.04 20 8 0.05 0.08 0.00 0.02 0.03 0.02 -0.06 -0.12 0.05 21 8 -0.19 0.10 0.06 -0.16 0.07 -0.02 -0.06 0.02 -0.05 22 8 -0.02 -0.04 0.00 0.02 0.04 0.03 0.02 0.06 0.02 23 1 -0.04 -0.25 -0.04 0.00 -0.14 0.03 0.01 -0.03 0.00 16 17 18 A A A Frequencies -- 479.8183 528.7152 553.4527 Red. masses -- 3.9206 3.0144 4.0774 Frc consts -- 0.5318 0.4965 0.7359 IR Inten -- 3.3101 8.9585 7.1197 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.20 0.14 -0.16 0.01 -0.09 0.01 -0.26 -0.12 2 6 -0.13 0.15 0.11 0.05 -0.09 -0.14 0.01 -0.04 -0.03 3 1 -0.16 0.17 0.12 -0.03 -0.06 -0.15 -0.24 0.07 0.22 4 1 -0.09 0.11 -0.04 0.12 -0.19 -0.39 0.00 -0.26 -0.09 5 6 -0.03 0.08 0.14 0.16 -0.12 0.06 0.15 0.15 -0.05 6 6 0.01 -0.03 -0.13 0.12 -0.06 0.05 0.11 0.11 -0.06 7 1 0.10 -0.10 -0.16 0.23 -0.10 0.05 0.01 -0.01 -0.17 8 6 0.07 -0.11 -0.15 -0.03 -0.02 -0.08 0.02 -0.03 -0.09 9 1 0.09 -0.18 -0.05 -0.12 -0.03 0.04 -0.14 -0.12 0.25 10 1 0.11 -0.23 -0.23 -0.11 -0.06 -0.14 -0.04 -0.30 -0.33 11 6 0.06 -0.05 0.01 -0.09 0.04 -0.01 -0.02 0.00 -0.01 12 1 -0.03 0.01 0.03 -0.20 0.10 0.03 -0.10 0.01 0.07 13 1 0.00 0.00 0.03 -0.20 0.12 0.02 -0.11 0.01 -0.03 14 1 0.17 -0.07 0.12 0.04 -0.01 0.14 0.09 -0.01 0.09 15 6 0.02 -0.11 0.10 -0.06 -0.06 0.14 0.03 0.10 -0.15 16 1 0.03 -0.12 -0.09 -0.16 0.01 0.05 0.01 0.12 -0.21 17 1 0.06 -0.30 0.31 -0.21 0.03 -0.03 0.00 0.10 -0.17 18 1 0.04 -0.21 -0.03 -0.16 -0.13 0.44 0.00 0.08 -0.09 19 8 0.16 0.08 0.02 -0.03 0.11 -0.02 0.02 0.04 0.18 20 8 0.00 0.01 -0.06 0.03 0.07 -0.04 -0.11 -0.19 0.04 21 8 -0.17 0.00 -0.07 -0.05 0.07 0.04 -0.04 0.07 0.12 22 8 0.01 0.01 0.03 0.00 0.00 0.00 -0.05 -0.10 -0.01 23 1 -0.01 -0.14 0.07 0.00 -0.05 0.00 -0.05 -0.07 -0.01 19 20 21 A A A Frequencies -- 659.8057 756.6344 814.3633 Red. masses -- 3.0075 2.3403 2.7828 Frc consts -- 0.7714 0.7894 1.0874 IR Inten -- 0.1625 0.5773 1.5259 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.15 -0.09 0.04 -0.05 -0.07 -0.15 0.03 0.04 2 6 0.04 -0.04 -0.04 0.05 -0.06 -0.07 0.00 0.08 0.06 3 1 -0.16 0.05 0.11 0.07 -0.08 -0.10 -0.25 0.20 0.20 4 1 0.05 -0.23 -0.17 0.05 -0.05 -0.08 0.04 -0.14 -0.15 5 6 0.12 0.05 0.01 -0.03 -0.02 -0.01 0.18 0.12 0.03 6 6 -0.10 -0.12 0.02 -0.04 0.14 -0.12 0.03 -0.05 -0.01 7 1 -0.18 0.04 0.12 -0.07 0.07 -0.18 0.03 -0.06 -0.02 8 6 -0.06 -0.01 0.10 0.01 0.12 0.09 0.01 0.07 0.06 9 1 0.11 0.14 -0.36 0.00 -0.11 0.49 0.04 -0.09 0.29 10 1 0.06 0.35 0.44 -0.12 -0.23 -0.24 -0.19 -0.05 -0.11 11 6 -0.01 0.01 0.01 0.01 0.02 0.03 -0.02 0.04 0.00 12 1 0.02 0.06 -0.12 0.30 -0.28 0.12 0.18 -0.19 0.11 13 1 0.19 -0.02 0.05 -0.09 -0.13 -0.15 -0.19 -0.03 -0.12 14 1 -0.10 0.08 -0.12 -0.27 0.01 -0.20 -0.18 -0.03 -0.08 15 6 0.00 0.03 -0.04 -0.01 -0.05 0.11 0.05 0.03 0.02 16 1 -0.07 0.07 -0.15 0.04 -0.08 0.23 -0.09 0.12 -0.38 17 1 -0.09 0.03 -0.10 0.05 -0.04 0.14 -0.13 -0.11 0.06 18 1 -0.07 -0.05 0.14 0.03 0.01 0.03 -0.08 -0.21 0.27 19 8 0.10 0.11 0.12 0.04 0.07 0.04 -0.11 -0.18 -0.10 20 8 -0.04 -0.07 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.03 21 8 -0.07 -0.08 -0.16 -0.01 -0.08 -0.07 -0.04 -0.05 -0.07 22 8 0.04 0.07 0.02 -0.02 -0.03 0.02 0.01 0.02 0.01 23 1 0.03 -0.04 0.05 -0.02 0.00 0.03 0.00 -0.03 0.04 22 23 24 A A A Frequencies -- 833.2206 908.4391 953.7666 Red. masses -- 2.0364 2.4168 2.7429 Frc consts -- 0.8330 1.1751 1.4701 IR Inten -- 6.8937 9.1413 15.8744 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.11 -0.10 -0.18 0.21 0.17 0.09 -0.02 -0.03 2 6 0.05 -0.02 -0.06 -0.05 0.03 0.09 0.01 -0.05 -0.05 3 1 -0.04 0.02 0.03 -0.03 0.04 -0.03 0.11 -0.09 -0.10 4 1 0.05 -0.11 -0.09 0.00 0.07 -0.04 0.00 0.05 0.04 5 6 0.05 0.11 -0.01 0.03 -0.11 0.02 -0.02 0.04 0.03 6 6 -0.05 0.13 -0.09 0.17 0.07 -0.05 0.00 0.08 0.11 7 1 -0.20 0.14 -0.12 0.33 0.06 -0.02 0.06 0.31 0.30 8 6 -0.03 -0.06 0.00 0.00 0.01 0.09 -0.04 0.01 -0.06 9 1 -0.08 0.17 -0.33 -0.21 0.21 0.02 -0.11 0.06 -0.05 10 1 0.35 0.02 0.19 0.30 -0.08 0.12 -0.26 0.17 -0.01 11 6 0.00 -0.05 0.02 -0.10 0.00 0.02 0.11 -0.04 -0.03 12 1 -0.16 0.23 -0.21 -0.14 0.19 -0.23 -0.07 -0.02 0.16 13 1 0.41 -0.04 0.16 0.35 -0.07 0.10 -0.23 0.15 0.03 14 1 0.08 0.16 -0.07 -0.15 0.25 -0.20 0.39 -0.24 0.34 15 6 0.00 -0.03 0.15 0.00 0.00 -0.08 0.01 0.04 0.01 16 1 0.02 -0.05 0.01 -0.01 0.01 0.04 0.00 0.04 -0.20 17 1 0.00 -0.15 0.27 -0.01 0.13 -0.22 -0.02 -0.12 0.15 18 1 0.00 -0.09 0.12 0.00 0.08 -0.02 -0.01 -0.08 -0.04 19 8 -0.05 -0.07 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.00 20 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 21 8 0.02 0.02 0.04 -0.01 0.01 -0.11 0.02 0.06 -0.19 22 8 -0.02 -0.04 0.01 -0.04 -0.09 0.09 -0.05 -0.13 0.14 23 1 -0.01 0.00 -0.03 -0.03 -0.03 0.03 -0.04 0.00 0.08 25 26 27 A A A Frequencies -- 958.7101 1007.0674 1023.7641 Red. masses -- 1.4241 2.3057 2.0277 Frc consts -- 0.7712 1.3778 1.2521 IR Inten -- 1.9196 6.4125 8.1333 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.31 0.19 0.20 -0.24 -0.19 0.35 -0.24 -0.20 2 6 0.03 -0.11 0.01 0.00 0.02 -0.08 -0.05 0.01 -0.10 3 1 0.18 -0.16 -0.38 -0.01 0.01 0.12 0.15 -0.11 0.06 4 1 0.13 0.04 -0.26 -0.07 0.00 0.15 -0.17 0.19 0.37 5 6 -0.03 0.02 0.08 -0.05 0.07 -0.03 -0.04 0.06 -0.01 6 6 0.01 -0.01 -0.01 0.06 -0.12 0.02 0.14 -0.01 0.07 7 1 0.04 -0.07 -0.04 0.09 -0.01 0.10 0.25 -0.14 0.00 8 6 0.01 0.00 0.01 0.11 -0.09 0.04 0.02 0.05 0.04 9 1 0.02 -0.01 0.01 0.38 -0.24 -0.06 -0.29 0.20 0.20 10 1 0.06 -0.04 0.00 0.14 -0.05 0.08 0.04 -0.04 -0.03 11 6 -0.02 0.01 0.01 -0.13 0.10 -0.03 -0.02 -0.04 -0.02 12 1 0.02 0.00 -0.03 0.08 -0.07 -0.04 -0.20 0.15 -0.08 13 1 0.06 -0.03 0.00 -0.15 -0.03 -0.16 0.09 0.05 0.10 14 1 -0.07 0.05 -0.07 -0.37 0.09 -0.23 0.15 0.04 0.07 15 6 -0.02 0.11 -0.03 -0.06 0.02 0.05 0.00 0.03 0.05 16 1 0.07 0.04 -0.43 0.09 -0.08 0.04 0.01 0.02 -0.13 17 1 0.02 -0.26 0.34 0.09 -0.14 0.29 -0.02 -0.13 0.19 18 1 0.01 -0.09 -0.31 0.04 0.05 -0.24 -0.01 -0.06 -0.02 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 -0.01 -0.01 0.02 0.03 0.11 -0.04 -0.08 -0.12 -0.01 22 8 0.01 0.02 -0.02 -0.02 -0.06 0.06 0.02 0.06 -0.05 23 1 0.01 -0.01 0.00 -0.01 0.04 -0.01 0.00 -0.10 0.04 28 29 30 A A A Frequencies -- 1029.3698 1077.9314 1136.5805 Red. masses -- 1.3423 2.2342 2.4092 Frc consts -- 0.8380 1.5295 1.8337 IR Inten -- 1.5396 4.1203 17.5680 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.04 0.01 -0.07 0.18 0.14 0.03 -0.02 -0.02 2 6 -0.08 -0.03 -0.02 -0.03 -0.03 0.04 0.02 -0.02 -0.02 3 1 0.26 -0.19 -0.13 0.09 -0.07 -0.14 0.01 -0.01 0.00 4 1 -0.14 0.29 0.29 0.01 0.12 -0.01 0.02 -0.02 -0.01 5 6 0.01 -0.01 0.01 0.04 -0.01 -0.03 0.02 0.03 0.07 6 6 -0.05 0.01 -0.01 -0.01 0.13 0.02 0.07 0.16 0.14 7 1 0.04 -0.02 -0.02 -0.35 0.34 0.12 0.19 0.27 0.27 8 6 0.00 -0.02 -0.04 0.16 -0.10 0.10 -0.05 -0.09 -0.13 9 1 0.14 -0.10 -0.08 0.23 -0.09 0.00 0.20 -0.15 -0.34 10 1 0.10 -0.07 -0.05 0.13 -0.03 0.14 0.12 0.02 0.01 11 6 -0.01 0.02 0.04 -0.08 0.04 -0.15 0.01 0.07 0.08 12 1 0.13 -0.06 -0.03 -0.29 0.11 0.03 0.38 -0.22 0.05 13 1 0.09 -0.09 -0.03 -0.42 0.24 -0.09 0.05 -0.18 -0.13 14 1 -0.16 0.06 -0.13 0.14 -0.11 0.15 -0.30 0.03 -0.17 15 6 0.11 0.01 0.00 0.02 -0.02 0.01 -0.04 -0.03 -0.04 16 1 -0.15 0.17 -0.30 -0.03 0.02 0.02 0.02 -0.06 0.16 17 1 -0.21 0.01 -0.18 -0.03 0.04 -0.08 0.08 0.11 -0.11 18 1 -0.09 -0.22 0.46 -0.02 -0.02 0.15 0.03 0.16 -0.13 19 8 0.00 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.03 -0.01 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 21 8 0.02 0.03 0.00 -0.03 -0.08 0.01 -0.06 -0.11 0.00 22 8 -0.01 -0.02 0.01 0.01 0.02 -0.03 0.00 0.03 -0.03 23 1 0.00 0.02 0.00 0.00 -0.05 0.02 -0.02 -0.14 0.10 31 32 33 A A A Frequencies -- 1145.4928 1175.7047 1240.4090 Red. masses -- 2.0717 2.2161 2.3813 Frc consts -- 1.6016 1.8049 2.1588 IR Inten -- 18.6966 13.8224 2.6118 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.21 0.14 0.06 0.18 0.12 0.07 -0.13 -0.09 2 6 -0.10 -0.05 0.02 -0.04 -0.08 0.01 0.05 -0.03 -0.04 3 1 0.22 -0.18 -0.19 0.19 -0.17 -0.23 0.05 -0.04 -0.09 4 1 -0.08 0.32 0.15 0.02 0.17 -0.03 0.08 -0.15 -0.17 5 6 0.12 0.08 -0.06 0.09 0.17 0.04 -0.14 0.13 0.18 6 6 0.13 -0.05 -0.12 -0.08 -0.07 0.10 0.00 0.00 -0.09 7 1 -0.16 0.01 -0.15 -0.17 -0.15 0.01 0.54 -0.24 -0.14 8 6 -0.11 -0.04 0.05 0.08 0.08 -0.05 -0.02 -0.05 0.10 9 1 -0.11 0.08 -0.16 0.00 -0.03 0.23 -0.02 0.05 -0.07 10 1 -0.29 0.31 0.28 0.12 -0.21 -0.27 0.08 0.03 0.21 11 6 0.06 0.04 0.01 -0.04 -0.05 0.01 0.03 0.03 -0.06 12 1 0.16 -0.14 0.16 -0.13 0.13 -0.16 -0.05 -0.02 0.13 13 1 -0.17 0.01 -0.09 0.21 -0.03 0.11 -0.21 0.11 -0.06 14 1 -0.05 -0.12 0.03 0.05 0.13 -0.04 0.05 -0.14 0.09 15 6 -0.04 -0.04 0.03 -0.05 -0.09 -0.04 0.05 -0.05 -0.06 16 1 0.07 -0.11 0.22 0.00 -0.10 0.38 -0.17 0.10 0.06 17 1 0.12 0.04 0.04 0.15 0.20 -0.19 -0.06 0.18 -0.35 18 1 0.04 0.11 -0.10 0.04 0.25 -0.03 0.01 0.12 0.19 19 8 -0.01 -0.01 0.02 -0.02 -0.04 0.03 -0.01 -0.05 0.04 20 8 0.00 0.00 -0.01 0.01 0.03 -0.04 0.02 0.04 -0.06 21 8 -0.01 0.02 0.02 0.01 0.02 -0.05 0.00 0.01 0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 23 1 0.00 0.02 -0.04 0.00 0.00 0.02 0.00 0.03 -0.03 34 35 36 A A A Frequencies -- 1271.7180 1294.8180 1313.1159 Red. masses -- 5.2439 3.3976 1.2503 Frc consts -- 4.9967 3.3562 1.2702 IR Inten -- 3.6584 8.8294 0.7964 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.10 -0.11 -0.27 0.08 0.10 -0.05 0.04 0.03 2 6 -0.06 0.07 -0.06 0.06 -0.03 0.06 0.00 0.00 0.01 3 1 0.05 0.00 0.30 -0.19 0.11 -0.17 -0.04 0.02 -0.01 4 1 -0.18 0.04 0.34 0.13 -0.03 -0.20 0.01 0.02 -0.01 5 6 0.17 -0.21 0.10 -0.19 0.07 -0.19 0.00 -0.01 -0.06 6 6 -0.10 0.05 -0.05 0.13 -0.05 0.03 -0.03 -0.02 0.06 7 1 0.04 0.01 -0.04 -0.21 0.28 0.20 -0.10 -0.22 -0.10 8 6 -0.01 0.02 0.03 0.04 0.00 -0.06 -0.02 -0.04 0.00 9 1 0.17 -0.09 -0.04 -0.12 0.05 0.06 -0.47 0.32 -0.05 10 1 0.03 -0.06 -0.02 -0.30 0.19 -0.03 0.56 -0.32 -0.03 11 6 0.01 -0.02 -0.03 -0.03 -0.01 0.06 0.04 0.08 -0.02 12 1 -0.08 0.03 0.01 0.07 0.02 -0.11 0.15 -0.12 0.17 13 1 -0.01 0.05 0.03 0.11 -0.09 0.02 -0.17 0.01 -0.15 14 1 0.08 -0.03 0.04 -0.10 0.12 -0.10 -0.08 -0.14 0.03 15 6 -0.06 0.10 -0.01 0.09 -0.01 0.05 0.00 0.01 0.01 16 1 0.18 -0.06 -0.28 -0.14 0.13 0.00 0.03 -0.02 -0.01 17 1 0.10 -0.04 0.19 -0.21 -0.10 -0.03 0.01 -0.03 0.05 18 1 0.03 -0.01 -0.40 -0.03 -0.17 0.29 -0.02 -0.04 0.05 19 8 -0.06 -0.15 0.26 -0.01 -0.08 0.18 0.00 -0.01 0.03 20 8 0.05 0.16 -0.26 0.02 0.07 -0.15 0.00 0.01 -0.02 21 8 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.04 37 38 39 A A A Frequencies -- 1344.2222 1379.8270 1401.9860 Red. masses -- 1.4508 1.2287 1.2333 Frc consts -- 1.5446 1.3783 1.4283 IR Inten -- 3.0441 9.4668 48.9704 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.10 0.09 -0.02 -0.03 -0.02 -0.04 0.00 0.00 2 6 0.00 -0.02 0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 1 -0.11 0.05 -0.06 -0.01 0.01 0.01 -0.02 0.01 0.02 4 1 0.04 0.13 -0.03 0.00 -0.03 0.01 -0.01 -0.01 0.04 5 6 0.02 0.02 -0.15 -0.04 -0.01 0.02 -0.02 0.00 0.02 6 6 -0.03 0.03 0.03 0.08 0.03 0.05 0.07 0.02 0.05 7 1 0.62 -0.25 -0.03 -0.46 -0.37 -0.40 -0.29 -0.16 -0.17 8 6 -0.08 0.04 0.04 -0.04 0.01 0.01 -0.06 0.03 0.00 9 1 0.43 -0.28 -0.09 0.25 -0.17 -0.05 0.23 -0.16 -0.04 10 1 0.15 -0.09 0.02 0.00 0.02 0.04 0.15 -0.08 -0.01 11 6 0.00 -0.02 -0.04 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 12 1 -0.06 -0.02 0.05 0.03 -0.07 0.03 -0.03 0.00 0.03 13 1 0.06 0.05 0.06 0.09 0.03 0.06 0.02 0.02 0.02 14 1 0.13 -0.06 0.10 0.10 0.00 0.07 0.02 -0.03 0.02 15 6 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 16 1 0.06 -0.05 0.15 -0.07 0.05 -0.12 -0.03 0.03 -0.02 17 1 0.05 -0.11 0.16 -0.05 0.06 -0.09 -0.03 0.00 -0.03 18 1 -0.06 -0.07 0.13 0.04 0.05 -0.06 0.01 0.01 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.03 0.03 -0.04 -0.05 -0.01 -0.01 22 8 0.00 0.00 0.00 -0.02 0.02 -0.01 0.04 -0.02 0.03 23 1 -0.01 -0.06 0.06 -0.08 -0.40 0.37 0.13 0.62 -0.56 40 41 42 A A A Frequencies -- 1412.4978 1415.1848 1425.6401 Red. masses -- 1.4042 1.3897 1.2525 Frc consts -- 1.6506 1.6398 1.4998 IR Inten -- 9.8767 19.2565 4.5035 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.17 -0.06 -0.17 0.40 0.13 -0.01 0.06 0.02 2 6 -0.03 0.03 0.03 0.06 -0.07 -0.09 0.00 -0.01 -0.01 3 1 0.18 -0.06 -0.15 -0.32 0.10 0.39 -0.02 0.00 0.06 4 1 0.00 -0.14 -0.12 -0.05 0.24 0.35 -0.01 0.01 0.04 5 6 -0.01 0.01 0.00 -0.02 0.01 0.06 0.00 0.00 0.02 6 6 0.05 -0.09 -0.05 0.03 -0.04 -0.04 -0.01 -0.01 -0.02 7 1 -0.11 0.48 0.35 -0.15 0.21 0.12 0.01 0.07 0.04 8 6 -0.10 0.08 0.02 -0.04 0.03 0.01 0.03 -0.01 0.00 9 1 0.20 -0.08 -0.06 0.07 -0.03 -0.01 -0.08 0.04 0.05 10 1 0.40 -0.32 -0.14 0.15 -0.11 -0.04 -0.03 0.04 0.03 11 6 0.01 -0.01 -0.03 0.02 -0.01 0.00 -0.12 0.06 -0.05 12 1 0.00 -0.08 0.11 -0.06 0.03 0.03 0.37 -0.40 0.10 13 1 0.05 0.09 0.08 -0.07 0.06 0.03 0.53 -0.12 0.04 14 1 0.10 -0.03 0.06 -0.02 0.02 -0.05 0.34 -0.11 0.43 15 6 0.00 -0.02 0.03 0.01 0.02 -0.07 0.00 0.01 -0.02 16 1 -0.05 0.02 -0.16 0.01 0.02 0.24 0.01 0.00 0.08 17 1 -0.01 0.11 -0.10 0.01 -0.16 0.12 -0.01 -0.05 0.03 18 1 0.05 0.07 -0.09 -0.08 -0.04 0.19 -0.02 -0.03 0.04 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 22 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.02 -0.11 0.09 -0.02 -0.11 0.10 0.01 0.07 -0.06 43 44 45 A A A Frequencies -- 1432.6273 1486.6002 1489.8698 Red. masses -- 1.2630 1.0597 1.0510 Frc consts -- 1.5272 1.3798 1.3746 IR Inten -- 17.2563 1.6954 1.5191 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.22 -0.09 -0.07 -0.35 -0.14 -0.40 -0.11 -0.06 2 6 -0.03 0.05 0.03 0.03 -0.02 0.02 0.03 0.02 0.00 3 1 0.28 -0.10 -0.16 -0.35 0.20 -0.41 0.08 0.00 -0.20 4 1 -0.01 -0.26 -0.14 0.06 0.41 0.08 -0.11 -0.13 0.31 5 6 0.00 -0.01 0.03 0.00 0.00 0.04 0.00 0.00 0.00 6 6 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.16 0.00 -0.05 -0.06 0.02 0.00 0.01 0.02 0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 9 1 0.03 -0.03 0.00 0.01 0.04 -0.06 -0.05 -0.16 0.31 10 1 0.02 0.01 0.01 -0.05 -0.04 -0.05 0.18 0.21 0.22 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.03 0.04 -0.09 13 1 -0.03 0.02 0.01 0.01 0.03 0.03 -0.04 -0.06 -0.07 14 1 -0.01 0.02 -0.03 0.01 0.02 -0.01 0.04 -0.01 0.04 15 6 0.00 0.06 -0.11 -0.02 0.02 -0.01 -0.02 -0.02 -0.01 16 1 0.14 -0.03 0.50 0.34 -0.22 -0.03 -0.03 -0.01 -0.23 17 1 0.01 -0.34 0.28 0.10 0.19 -0.11 0.38 0.06 0.14 18 1 -0.19 -0.22 0.36 -0.11 -0.29 0.06 -0.03 0.27 0.27 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.00 46 47 48 A A A Frequencies -- 1499.0037 1503.5001 1505.4050 Red. masses -- 1.0636 1.0419 1.0558 Frc consts -- 1.4081 1.3876 1.4097 IR Inten -- 0.4504 9.0372 8.6558 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.03 0.01 0.01 0.10 0.04 -0.02 0.23 0.09 2 6 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 3 1 -0.19 0.07 0.06 0.08 -0.05 0.11 0.20 -0.12 0.24 4 1 0.12 0.26 -0.29 -0.01 -0.10 -0.01 -0.04 -0.26 -0.01 5 6 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.03 0.03 -0.01 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.04 0.05 0.02 0.03 -0.03 -0.01 0.00 0.00 0.00 8 6 -0.03 0.01 -0.05 -0.01 -0.01 0.01 0.00 0.01 -0.02 9 1 -0.04 -0.24 0.43 -0.01 0.02 -0.05 0.02 -0.08 0.12 10 1 0.33 0.25 0.30 0.04 -0.05 0.00 0.06 0.09 0.08 11 6 0.00 0.00 0.01 -0.02 -0.03 0.02 0.01 0.01 0.00 12 1 0.04 0.08 -0.18 0.40 -0.12 -0.35 -0.14 0.09 0.05 13 1 -0.09 -0.12 -0.14 -0.39 0.15 0.03 0.11 -0.11 -0.08 14 1 0.07 -0.03 0.08 0.39 0.50 -0.02 -0.12 -0.20 0.05 15 6 0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 16 1 -0.03 0.03 0.07 0.14 -0.10 -0.05 0.44 -0.29 -0.09 17 1 -0.13 -0.05 -0.02 0.04 0.11 -0.07 0.06 0.29 -0.21 18 1 0.02 -0.05 -0.08 -0.04 -0.12 0.02 -0.12 -0.41 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 0.02 -0.02 0.00 -0.02 0.01 49 50 51 A A A Frequencies -- 1510.7093 1520.4179 3051.0446 Red. masses -- 1.0625 1.0557 1.0360 Frc consts -- 1.4287 1.4379 5.6823 IR Inten -- 10.0589 9.2915 25.6716 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.04 0.02 0.38 0.08 0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.06 -0.09 0.02 0.19 0.00 0.00 0.00 4 1 0.02 0.00 -0.07 0.11 0.11 -0.32 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.06 0.01 -0.01 0.00 0.01 -0.01 8 6 0.01 -0.02 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 -0.07 0.20 0.03 0.07 -0.14 -0.01 -0.01 -0.01 10 1 0.08 0.17 0.15 -0.12 -0.08 -0.11 0.00 0.01 -0.01 11 6 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.04 0.02 -0.03 12 1 -0.03 -0.28 0.46 -0.02 0.02 0.00 0.33 0.43 0.25 13 1 0.09 0.46 0.44 0.04 -0.04 -0.02 -0.17 -0.41 0.44 14 1 -0.11 0.24 -0.30 -0.02 -0.04 0.02 0.28 -0.24 -0.35 15 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 16 1 0.03 -0.02 -0.04 0.05 -0.06 -0.28 0.00 0.00 0.00 17 1 0.05 0.03 0.00 0.50 0.10 0.18 0.00 0.00 0.00 18 1 -0.01 -0.01 0.03 -0.08 0.24 0.40 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3066.6465 3067.9417 3072.0007 Red. masses -- 1.0744 1.0362 1.0444 Frc consts -- 5.9531 5.7463 5.8069 IR Inten -- 0.1151 9.5267 5.9952 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 -0.07 0.00 0.20 -0.44 0.00 0.08 -0.18 2 6 0.00 0.00 0.00 -0.03 0.02 0.02 -0.01 0.01 0.01 3 1 -0.03 -0.06 0.00 -0.21 -0.40 -0.02 -0.09 -0.16 -0.01 4 1 0.08 -0.01 0.03 0.59 -0.08 0.20 0.23 -0.03 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 -0.05 0.00 0.00 0.00 0.00 -0.02 0.02 7 1 -0.15 -0.48 0.62 0.00 0.01 -0.01 0.07 0.22 -0.28 8 6 0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.01 9 1 -0.17 -0.24 -0.13 0.02 0.03 0.02 -0.09 -0.12 -0.07 10 1 0.12 0.28 -0.32 -0.02 -0.03 0.04 0.03 0.06 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 -0.02 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 15 6 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.04 16 1 -0.04 -0.06 0.00 0.10 0.15 0.00 -0.20 -0.30 0.00 17 1 -0.05 0.08 0.07 0.09 -0.15 -0.14 -0.19 0.32 0.32 18 1 0.11 -0.03 0.03 -0.26 0.06 -0.07 0.53 -0.13 0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.3296 3105.4818 3127.2866 Red. masses -- 1.0626 1.1015 1.1029 Frc consts -- 5.9133 6.2588 6.3550 IR Inten -- 22.3988 0.9621 33.2237 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 -0.06 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 1 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 -0.01 0.02 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 0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.08 -0.26 0.34 -0.03 -0.08 0.10 0.01 0.04 -0.05 8 6 -0.02 -0.01 -0.05 0.03 0.06 -0.02 -0.03 -0.05 0.01 9 1 0.36 0.48 0.26 -0.27 -0.36 -0.21 0.24 0.31 0.18 10 1 -0.14 -0.31 0.35 -0.15 -0.34 0.42 0.12 0.28 -0.34 11 6 0.00 0.01 0.01 -0.03 -0.05 0.01 -0.03 -0.06 0.01 12 1 -0.02 -0.03 -0.01 0.25 0.32 0.20 0.33 0.41 0.25 13 1 0.00 0.01 0.00 0.12 0.29 -0.32 0.13 0.32 -0.36 14 1 0.05 -0.05 -0.07 0.01 -0.03 -0.03 -0.04 0.02 0.04 15 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 -0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.07 0.12 0.12 0.00 -0.01 -0.01 -0.01 0.02 0.03 18 1 0.24 -0.06 0.07 0.03 -0.01 0.01 -0.04 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3130.4653 3143.7783 3149.5611 Red. masses -- 1.1016 1.1022 1.1022 Frc consts -- 6.3608 6.4180 6.4419 IR Inten -- 25.2421 15.2342 16.5394 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.05 -0.10 -0.02 -0.22 0.48 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.07 -0.01 -0.06 3 1 0.00 0.00 0.00 -0.05 -0.10 0.00 0.18 0.37 0.01 4 1 -0.01 0.00 0.00 -0.14 0.02 -0.05 0.66 -0.09 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.03 0.01 0.01 0.01 0.01 0.00 0.01 0.00 10 1 -0.03 -0.08 0.10 0.02 0.04 -0.05 0.00 0.01 -0.01 11 6 0.03 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.19 0.23 0.12 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.10 -0.26 0.26 0.01 0.02 -0.02 0.00 0.00 0.00 14 1 -0.48 0.41 0.57 0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.04 0.02 -0.01 0.01 0.01 16 1 0.00 0.00 0.00 0.05 0.11 0.00 -0.02 -0.02 0.00 17 1 0.01 -0.01 -0.01 0.26 -0.45 -0.47 0.07 -0.11 -0.12 18 1 0.02 0.00 0.01 0.62 -0.14 0.18 0.13 -0.03 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3162.0212 3173.7063 3835.8692 Red. masses -- 1.1027 1.1009 1.0685 Frc consts -- 6.4959 6.5333 9.2630 IR Inten -- 5.3734 3.9900 36.5294 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.26 -0.60 0.00 0.01 -0.03 0.00 0.00 0.00 2 6 -0.03 -0.08 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.34 0.66 0.05 0.05 0.10 0.01 0.00 0.00 0.00 4 1 0.03 -0.02 0.02 0.04 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 -0.05 -0.07 -0.02 0.00 0.00 0.00 16 1 -0.05 -0.08 0.00 0.49 0.74 -0.01 0.00 0.00 0.00 17 1 0.02 -0.03 -0.04 -0.15 0.23 0.24 0.00 0.00 0.00 18 1 -0.02 0.01 -0.01 0.23 -0.07 0.06 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.11 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1106.577291662.534672103.58148 X 0.99063 -0.13651 -0.00470 Y 0.13648 0.99062 -0.00709 Z 0.00562 0.00638 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07827 0.05210 0.04117 Rotational constants (GHZ): 1.63092 1.08554 0.85794 Zero-point vibrational energy 508807.3 (Joules/Mol) 121.60787 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.03 120.59 184.03 207.35 266.61 (Kelvin) 296.89 312.94 327.36 349.47 382.13 426.73 463.01 466.51 494.90 535.91 690.35 760.70 796.29 949.31 1088.63 1171.69 1198.82 1307.04 1372.26 1379.37 1448.94 1472.97 1481.03 1550.90 1635.28 1648.11 1691.57 1784.67 1829.72 1862.95 1889.28 1934.03 1985.26 2017.14 2032.27 2036.13 2051.18 2061.23 2138.88 2143.59 2156.73 2163.20 2165.94 2173.57 2187.54 4389.77 4412.21 4414.08 4419.92 4421.83 4468.09 4499.46 4504.04 4523.19 4531.51 4549.44 4566.25 5518.95 Zero-point correction= 0.193794 (Hartree/Particle) Thermal correction to Energy= 0.206075 Thermal correction to Enthalpy= 0.207019 Thermal correction to Gibbs Free Energy= 0.155687 Sum of electronic and zero-point Energies= -536.988902 Sum of electronic and thermal Energies= -536.976621 Sum of electronic and thermal Enthalpies= -536.975677 Sum of electronic and thermal Free Energies= -537.027009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.314 44.395 108.037 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.738 Vibrational 127.537 38.433 36.013 Vibration 1 0.596 1.975 4.582 Vibration 2 0.601 1.960 3.800 Vibration 3 0.611 1.925 2.977 Vibration 4 0.616 1.909 2.749 Vibration 5 0.631 1.860 2.274 Vibration 6 0.641 1.831 2.076 Vibration 7 0.646 1.814 1.980 Vibration 8 0.651 1.799 1.898 Vibration 9 0.659 1.775 1.782 Vibration 10 0.671 1.736 1.625 Vibration 11 0.690 1.680 1.436 Vibration 12 0.707 1.632 1.301 Vibration 13 0.709 1.627 1.289 Vibration 14 0.723 1.588 1.194 Vibration 15 0.744 1.529 1.070 Vibration 16 0.836 1.295 0.711 Vibration 17 0.884 1.186 0.590 Vibration 18 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.244867D-71 -71.611069 -164.890581 Total V=0 0.337299D+18 17.528015 40.359746 Vib (Bot) 0.243001D-85 -85.614392 -197.134423 Vib (Bot) 1 0.366830D+01 0.564465 1.299729 Vib (Bot) 2 0.245570D+01 0.390175 0.898412 Vib (Bot) 3 0.159468D+01 0.202673 0.466671 Vib (Bot) 4 0.140934D+01 0.149016 0.343122 Vib (Bot) 5 0.108189D+01 0.034184 0.078712 Vib (Bot) 6 0.963910D+00 -0.015964 -0.036758 Vib (Bot) 7 0.910355D+00 -0.040789 -0.093920 Vib (Bot) 8 0.866577D+00 -0.062193 -0.143205 Vib (Bot) 9 0.806200D+00 -0.093557 -0.215423 Vib (Bot) 10 0.729287D+00 -0.137101 -0.315687 Vib (Bot) 11 0.642432D+00 -0.192173 -0.442494 Vib (Bot) 12 0.583506D+00 -0.233955 -0.538700 Vib (Bot) 13 0.578288D+00 -0.237856 -0.547683 Vib (Bot) 14 0.538464D+00 -0.268844 -0.619036 Vib (Bot) 15 0.487947D+00 -0.311627 -0.717548 Vib (Bot) 16 0.348617D+00 -0.457652 -1.053782 Vib (Bot) 17 0.302848D+00 -0.518775 -1.194525 Vib (Bot) 18 0.282611D+00 -0.548810 -1.263683 Vib (V=0) 0.334728D+04 3.524692 8.115904 Vib (V=0) 1 0.420222D+01 0.623479 1.435613 Vib (V=0) 2 0.300609D+01 0.478001 1.100639 Vib (V=0) 3 0.217123D+01 0.336705 0.775292 Vib (V=0) 4 0.199541D+01 0.300031 0.690848 Vib (V=0) 5 0.169184D+01 0.228360 0.525819 Vib (V=0) 6 0.158587D+01 0.200269 0.461136 Vib (V=0) 7 0.153863D+01 0.187133 0.430891 Vib (V=0) 8 0.150048D+01 0.176229 0.405783 Vib (V=0) 9 0.144866D+01 0.160967 0.370640 Vib (V=0) 10 0.138423D+01 0.141208 0.325143 Vib (V=0) 11 0.131408D+01 0.118620 0.273134 Vib (V=0) 12 0.126843D+01 0.103265 0.237777 Vib (V=0) 13 0.126447D+01 0.101909 0.234654 Vib (V=0) 14 0.123481D+01 0.091599 0.210916 Vib (V=0) 15 0.119864D+01 0.078687 0.181184 Vib (V=0) 16 0.110954D+01 0.045141 0.103942 Vib (V=0) 17 0.108457D+01 0.035256 0.081179 Vib (V=0) 18 0.107434D+01 0.031143 0.071709 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.704210D+06 5.847702 13.464832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000848 -0.000002773 -0.000006820 2 6 -0.000004908 0.000010986 0.000005723 3 1 -0.000001239 -0.000009507 -0.000000392 4 1 0.000005904 -0.000000981 0.000003907 5 6 0.000016929 0.000009830 -0.000010070 6 6 -0.000027366 -0.000036512 0.000025380 7 1 -0.000002423 -0.000002287 -0.000013843 8 6 0.000004865 0.000017665 0.000006432 9 1 0.000002222 0.000006363 0.000004432 10 1 -0.000001955 -0.000005798 0.000000631 11 6 -0.000000602 0.000001499 -0.000011528 12 1 -0.000004485 -0.000005918 -0.000001073 13 1 0.000002350 0.000006714 -0.000001725 14 1 -0.000000815 0.000004066 0.000005186 15 6 0.000004528 0.000001104 0.000001100 16 1 -0.000003159 -0.000005612 -0.000000360 17 1 -0.000000028 0.000005052 0.000001702 18 1 0.000007706 -0.000007902 0.000002792 19 8 0.000019748 0.000035540 -0.000034540 20 8 -0.000011694 -0.000040685 0.000051154 21 8 -0.000020788 0.000012590 -0.000033775 22 8 0.000035522 -0.000012279 0.000020789 23 1 -0.000019466 0.000018845 -0.000015103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051154 RMS 0.000015499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065182 RMS 0.000009727 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 --- 0.00165 0.00189 0.00274 0.00396 0.00458 Eigenvalues --- 0.00642 0.00816 0.01513 0.03503 0.03632 Eigenvalues --- 0.03895 0.04281 0.04379 0.04480 0.04506 Eigenvalues --- 0.04535 0.04589 0.04690 0.05654 0.06935 Eigenvalues --- 0.06957 0.07429 0.07715 0.10724 0.12236 Eigenvalues --- 0.12380 0.12741 0.13729 0.14093 0.14190 Eigenvalues --- 0.14662 0.15436 0.15942 0.18199 0.18565 Eigenvalues --- 0.18661 0.19736 0.20922 0.21647 0.22312 Eigenvalues --- 0.28412 0.29002 0.29463 0.30439 0.31824 Eigenvalues --- 0.32108 0.32644 0.33669 0.33875 0.34057 Eigenvalues --- 0.34219 0.34374 0.34469 0.34666 0.34731 Eigenvalues --- 0.34800 0.34899 0.35161 0.35585 0.36992 Eigenvalues --- 0.45937 0.52752 0.53306 Angle between quadratic step and forces= 79.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034669 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00001 0.00000 0.00001 0.00001 2.05558 R2 2.05534 0.00001 0.00000 0.00003 0.00003 2.05537 R3 2.05874 0.00001 0.00000 0.00002 0.00002 2.05877 R4 2.86502 0.00000 0.00000 -0.00001 -0.00001 2.86501 R5 2.92312 0.00004 0.00000 0.00009 0.00009 2.92321 R6 2.86637 0.00001 0.00000 0.00003 0.00003 2.86640 R7 2.80344 0.00000 0.00000 0.00001 0.00001 2.80345 R8 2.06642 0.00001 0.00000 0.00004 0.00004 2.06646 R9 2.87298 0.00001 0.00000 0.00004 0.00004 2.87301 R10 2.68408 0.00000 0.00000 -0.00003 -0.00003 2.68405 R11 2.06184 0.00001 0.00000 0.00002 0.00002 2.06185 R12 2.06061 0.00001 0.00000 0.00002 0.00002 2.06063 R13 2.87788 0.00001 0.00000 0.00004 0.00004 2.87791 R14 2.06056 0.00001 0.00000 0.00002 0.00002 2.06058 R15 2.06116 0.00001 0.00000 0.00001 0.00001 2.06117 R16 2.05833 0.00001 0.00000 0.00002 0.00002 2.05835 R17 2.05373 0.00001 0.00000 0.00002 0.00002 2.05375 R18 2.05687 0.00000 0.00000 0.00002 0.00002 2.05689 R19 2.05854 0.00001 0.00000 0.00003 0.00003 2.05856 R20 2.45244 -0.00007 0.00000 -0.00012 -0.00012 2.45232 R21 2.69962 0.00000 0.00000 0.00006 0.00006 2.69968 R22 1.81788 0.00002 0.00000 0.00004 0.00004 1.81792 A1 1.89468 0.00000 0.00000 -0.00002 -0.00002 1.89466 A2 1.90285 0.00000 0.00000 0.00001 0.00001 1.90285 A3 1.93840 0.00001 0.00000 0.00010 0.00010 1.93850 A4 1.90149 0.00000 0.00000 -0.00003 -0.00003 1.90146 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 1.91556 0.00000 0.00000 -0.00005 -0.00005 1.91552 A7 1.94613 0.00000 0.00000 0.00001 0.00001 1.94614 A8 1.95601 0.00000 0.00000 -0.00003 -0.00003 1.95598 A9 1.89802 0.00000 0.00000 0.00002 0.00002 1.89804 A10 2.01479 0.00001 0.00000 0.00001 0.00001 2.01480 A11 1.84571 0.00000 0.00000 0.00002 0.00002 1.84573 A12 1.78947 -0.00001 0.00000 -0.00003 -0.00003 1.78944 A13 1.83989 0.00000 0.00000 -0.00006 -0.00006 1.83983 A14 2.00771 0.00000 0.00000 0.00002 0.00002 2.00773 A15 1.95679 0.00001 0.00000 0.00008 0.00008 1.95687 A16 1.90680 0.00000 0.00000 -0.00002 -0.00002 1.90678 A17 1.75621 -0.00001 0.00000 -0.00012 -0.00012 1.75609 A18 1.97308 0.00000 0.00000 0.00007 0.00007 1.97315 A19 1.88225 0.00000 0.00000 0.00003 0.00003 1.88227 A20 1.91037 0.00000 0.00000 -0.00003 -0.00003 1.91034 A21 1.96423 -0.00001 0.00000 -0.00003 -0.00003 1.96421 A22 1.86079 0.00000 0.00000 0.00003 0.00003 1.86082 A23 1.91824 0.00000 0.00000 0.00002 0.00002 1.91826 A24 1.92464 0.00000 0.00000 -0.00002 -0.00002 1.92462 A25 1.94560 0.00000 0.00000 -0.00001 -0.00001 1.94559 A26 1.93745 0.00000 0.00000 0.00002 0.00002 1.93746 A27 1.93534 0.00000 0.00000 -0.00004 -0.00004 1.93530 A28 1.87478 0.00000 0.00000 0.00004 0.00004 1.87482 A29 1.88414 0.00000 0.00000 -0.00001 -0.00001 1.88413 A30 1.88392 0.00000 0.00000 -0.00001 -0.00001 1.88391 A31 1.91237 0.00000 0.00000 0.00001 0.00001 1.91239 A32 1.94499 0.00000 0.00000 -0.00006 -0.00006 1.94493 A33 1.91575 0.00000 0.00000 0.00004 0.00004 1.91579 A34 1.89705 0.00000 0.00000 0.00002 0.00002 1.89707 A35 1.90252 0.00000 0.00000 -0.00003 -0.00003 1.90249 A36 1.89053 0.00000 0.00000 0.00002 0.00002 1.89055 A37 1.98599 -0.00002 0.00000 -0.00004 -0.00004 1.98595 A38 1.91722 -0.00003 0.00000 -0.00009 -0.00009 1.91713 A39 1.76875 -0.00004 0.00000 -0.00019 -0.00019 1.76856 D1 0.87614 0.00000 0.00000 -0.00066 -0.00066 0.87548 D2 -3.11815 0.00000 0.00000 -0.00066 -0.00066 -3.11881 D3 -1.15233 -0.00001 0.00000 -0.00070 -0.00070 -1.15303 D4 -1.21564 0.00000 0.00000 -0.00069 -0.00069 -1.21634 D5 1.07326 0.00000 0.00000 -0.00069 -0.00069 1.07256 D6 3.03907 -0.00001 0.00000 -0.00073 -0.00073 3.03834 D7 2.98148 0.00000 0.00000 -0.00062 -0.00062 2.98087 D8 -1.01280 0.00000 0.00000 -0.00062 -0.00062 -1.01342 D9 0.95302 0.00000 0.00000 -0.00066 -0.00066 0.95236 D10 -1.16187 0.00000 0.00000 -0.00005 -0.00005 -1.16192 D11 3.01965 0.00000 0.00000 0.00001 0.00001 3.01966 D12 0.73307 -0.00001 0.00000 -0.00019 -0.00019 0.73288 D13 2.86296 0.00000 0.00000 -0.00003 -0.00003 2.86294 D14 0.76130 0.00000 0.00000 0.00003 0.00003 0.76133 D15 -1.52528 0.00000 0.00000 -0.00017 -0.00017 -1.52545 D16 0.89830 0.00000 0.00000 -0.00001 -0.00001 0.89829 D17 -1.20337 0.00001 0.00000 0.00005 0.00005 -1.20332 D18 2.79324 0.00000 0.00000 -0.00015 -0.00015 2.79309 D19 -1.18168 0.00000 0.00000 -0.00068 -0.00068 -1.18236 D20 3.00128 0.00000 0.00000 -0.00067 -0.00067 3.00061 D21 0.90697 0.00000 0.00000 -0.00068 -0.00068 0.90629 D22 1.07184 0.00000 0.00000 -0.00068 -0.00068 1.07116 D23 -1.02838 0.00000 0.00000 -0.00068 -0.00068 -1.02906 D24 -3.12269 0.00000 0.00000 -0.00069 -0.00069 -3.12338 D25 3.06909 0.00000 0.00000 -0.00067 -0.00067 3.06842 D26 0.96887 0.00000 0.00000 -0.00067 -0.00067 0.96820 D27 -1.12544 0.00000 0.00000 -0.00067 -0.00067 -1.12611 D28 1.00181 0.00000 0.00000 -0.00023 -0.00023 1.00158 D29 -1.09023 0.00000 0.00000 -0.00026 -0.00026 -1.09049 D30 3.07545 -0.00001 0.00000 -0.00027 -0.00027 3.07518 D31 0.84581 -0.00001 0.00000 0.00008 0.00008 0.84589 D32 -1.17204 -0.00001 0.00000 0.00004 0.00004 -1.17200 D33 2.96454 0.00000 0.00000 0.00010 0.00010 2.96464 D34 -1.21870 0.00000 0.00000 0.00016 0.00016 -1.21854 D35 3.04663 0.00000 0.00000 0.00012 0.00012 3.04676 D36 0.90002 0.00000 0.00000 0.00018 0.00018 0.90020 D37 3.12454 0.00001 0.00000 0.00029 0.00029 3.12483 D38 1.10669 0.00001 0.00000 0.00025 0.00025 1.10694 D39 -1.03992 0.00001 0.00000 0.00031 0.00031 -1.03961 D40 1.22124 0.00000 0.00000 0.00008 0.00008 1.22132 D41 -3.11408 0.00000 0.00000 -0.00002 -0.00002 -3.11410 D42 -1.08280 0.00000 0.00000 -0.00009 -0.00009 -1.08289 D43 1.03732 0.00000 0.00000 0.00013 0.00013 1.03745 D44 -1.05203 0.00000 0.00000 0.00007 0.00007 -1.05196 D45 3.13709 0.00000 0.00000 0.00009 0.00009 3.13719 D46 3.13540 0.00000 0.00000 0.00016 0.00016 3.13556 D47 1.04605 0.00000 0.00000 0.00010 0.00010 1.04615 D48 -1.04801 0.00000 0.00000 0.00012 0.00012 -1.04789 D49 -1.10129 0.00000 0.00000 0.00020 0.00020 -1.10108 D50 3.09255 0.00000 0.00000 0.00014 0.00014 3.09269 D51 0.99849 0.00000 0.00000 0.00016 0.00016 0.99866 D52 1.93549 0.00000 0.00000 0.00030 0.00030 1.93579 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-2.830310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5161 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5468 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4835 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5203 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4204 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0911 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0868 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2978 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4286 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5571 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.025 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0621 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9475 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4566 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7537 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.505 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.071 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7483 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.439 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7513 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.529 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.4178 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.0332 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.1156 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.2519 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.6235 -DE/DX = 0.0 ! ! A18 A(8,6,21) 113.0491 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.8448 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.4562 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5421 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6152 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9071 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.2737 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.4747 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0076 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8871 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.4168 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9532 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9404 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5708 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4397 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7645 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6928 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.0064 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3196 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.7888 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.8487 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3419 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.1989 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.6568 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.0237 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.6513 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.493 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.1261 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.8265 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.0292 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6039 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -66.5701 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 173.0134 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 42.0018 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 164.0358 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 43.6192 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -87.3923 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 51.4688 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -68.9477 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 160.0407 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.7054 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.9608 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 51.9657 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.412 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -58.9218 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.9169 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.8462 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.5123 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.4828 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 57.3997 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -62.4656 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.2105 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 48.4615 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -67.1527 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.8555 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -69.8265 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 174.5593 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.5675 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.023 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 63.4088 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -59.583 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 69.9719 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -178.4237 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -62.0397 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.4338 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.277 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.7422 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.6449 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.9341 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.0466 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.099 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.1902 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2094 -DE/DX = 0.0 ! ! 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,-0.00001884,0.00001510\\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 5 days 6 hours 27 minutes 15.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:28:19 2017.