Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242819/Gau-19470.inp" -scrdir="/scratch/8242819/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19477. 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-p62.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 0.92949 -0.46084 1.91656 6 1.10087 0.54617 1.53771 1 0.44347 1.23051 2.08289 1 2.13705 0.83433 1.74461 6 0.82593 0.6644 0.03838 6 -0.57644 0.16467 -0.44716 1 -0.70454 0.53533 -1.47398 6 -1.74373 0.65996 0.42008 1 -1.6291 1.73797 0.59265 1 -1.6857 0.17155 1.39826 6 -3.10867 0.38229 -0.22062 1 -3.25014 -0.68947 -0.38955 1 -3.20873 0.89345 -1.18673 1 -3.91718 0.7352 0.42969 6 1.07381 2.0922 -0.4583 1 0.31945 2.7738 -0.05347 1 1.03147 2.13952 -1.55158 1 2.05917 2.44294 -0.1351 8 1.86687 -0.09648 -0.7148 8 2.062 -1.3331 -0.29485 8 -0.64959 -1.23956 -0.69163 8 -0.57083 -1.97815 0.56065 1 0.37711 -2.22406 0.53025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 estimate D2E/DX2 ! ! R2 R(2,3) 1.0944 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5289 estimate D2E/DX2 ! ! R5 R(5,6) 1.5659 estimate D2E/DX2 ! ! R6 R(5,15) 1.5319 estimate D2E/DX2 ! ! R7 R(5,19) 1.4932 estimate D2E/DX2 ! ! R8 R(6,7) 1.0992 estimate D2E/DX2 ! ! R9 R(6,8) 1.5362 estimate D2E/DX2 ! ! R10 R(6,21) 1.4272 estimate D2E/DX2 ! ! R11 R(8,9) 1.0977 estimate D2E/DX2 ! ! R12 R(8,10) 1.0949 estimate D2E/DX2 ! ! R13 R(8,11) 1.5332 estimate D2E/DX2 ! ! R14 R(11,12) 1.0942 estimate D2E/DX2 ! ! R15 R(11,13) 1.0976 estimate D2E/DX2 ! ! R16 R(11,14) 1.096 estimate D2E/DX2 ! ! R17 R(15,16) 1.0943 estimate D2E/DX2 ! ! R18 R(15,17) 1.0951 estimate D2E/DX2 ! ! R19 R(15,18) 1.0947 estimate D2E/DX2 ! ! R20 R(19,20) 1.3205 estimate D2E/DX2 ! ! R21 R(21,22) 1.456 estimate D2E/DX2 ! ! R22 R(22,23) 0.9798 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0746 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0459 estimate D2E/DX2 ! ! A3 A(1,2,5) 112.5939 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0398 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.3986 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5754 estimate D2E/DX2 ! ! A7 A(2,5,6) 116.1314 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.1574 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.2609 estimate D2E/DX2 ! ! A10 A(6,5,15) 109.9879 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.775 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.4544 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.6432 estimate D2E/DX2 ! ! A14 A(5,6,8) 113.7378 estimate D2E/DX2 ! ! A15 A(5,6,21) 114.3931 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.2748 estimate D2E/DX2 ! ! A17 A(7,6,21) 99.5431 estimate D2E/DX2 ! ! A18 A(8,6,21) 112.0225 estimate D2E/DX2 ! ! A19 A(6,8,9) 109.0265 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.6787 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.4674 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.9833 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.6645 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8619 estimate D2E/DX2 ! ! A25 A(8,11,12) 110.9174 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.3867 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5167 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.9683 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.1581 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7624 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.428 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9587 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3977 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4064 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1623 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.4033 estimate D2E/DX2 ! ! A37 A(5,19,20) 114.8217 estimate D2E/DX2 ! ! A38 A(6,21,22) 110.4263 estimate D2E/DX2 ! ! A39 A(21,22,23) 98.7988 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.1375 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.8729 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -68.9775 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.0483 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.6872 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 170.8368 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.6788 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.5858 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 52.5639 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 166.6709 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 46.1513 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -84.3296 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 39.3535 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -81.1661 estimate D2E/DX2 ! ! D15 D(15,5,6,21) 148.353 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -70.433 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 169.0474 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 38.5664 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.7584 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 171.0111 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 50.8045 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 61.2805 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -58.9499 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.1565 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.181 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.9505 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.2561 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 50.1217 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -76.8884 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 167.5672 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 47.2981 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -68.9802 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 169.1555 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -71.7304 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 171.9912 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 50.127 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 178.9458 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 62.6674 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -59.1968 estimate D2E/DX2 ! ! D40 D(5,6,21,22) 69.6089 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -177.1167 estimate D2E/DX2 ! ! D42 D(8,6,21,22) -61.7078 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.2649 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.0242 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.2154 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -179.2408 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 60.4701 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -59.2903 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -61.925 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 177.7859 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 58.0255 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -99.2763 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 0.929485 -0.460844 1.916557 2 6 0 1.100870 0.546168 1.537707 3 1 0 0.443473 1.230506 2.082888 4 1 0 2.137052 0.834329 1.744611 5 6 0 0.825930 0.664404 0.038382 6 6 0 -0.576444 0.164669 -0.447157 7 1 0 -0.704543 0.535325 -1.473978 8 6 0 -1.743734 0.659957 0.420084 9 1 0 -1.629099 1.737971 0.592645 10 1 0 -1.685698 0.171550 1.398260 11 6 0 -3.108665 0.382287 -0.220621 12 1 0 -3.250136 -0.689467 -0.389550 13 1 0 -3.208732 0.893446 -1.186733 14 1 0 -3.917184 0.735202 0.429692 15 6 0 1.073812 2.092205 -0.458302 16 1 0 0.319449 2.773798 -0.053468 17 1 0 1.031468 2.139523 -1.551580 18 1 0 2.059167 2.442935 -0.135099 19 8 0 1.866865 -0.096484 -0.714799 20 8 0 2.062003 -1.333097 -0.294846 21 8 0 -0.649587 -1.239562 -0.691633 22 8 0 -0.570833 -1.978152 0.560646 23 1 0 0.377112 -2.224060 0.530250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089483 0.000000 3 H 1.767636 1.094400 0.000000 4 H 1.779117 1.095226 1.771891 0.000000 5 C 2.191905 1.528904 2.155632 2.158502 0.000000 6 C 2.871625 2.626520 2.928714 3.551810 1.565930 7 H 3.893344 3.511393 3.801646 4.303880 2.155514 8 C 3.262166 3.058398 2.806121 4.104300 2.597862 9 H 3.624070 3.125103 2.602672 4.040729 2.736224 10 H 2.740025 2.815092 2.474565 3.895209 2.898353 11 C 4.645972 4.564949 4.317790 5.619967 3.953190 12 H 4.779083 4.916540 4.841693 5.991527 4.316295 13 H 5.346901 5.110366 4.913515 6.097022 4.222779 14 H 5.208790 5.142402 4.689745 6.196177 4.759755 15 C 3.489820 2.524879 2.756356 2.750556 1.531913 16 H 3.836151 2.846892 2.638399 3.209098 2.171291 17 H 4.335929 3.476678 3.792283 3.713586 2.178578 18 H 3.730604 2.704503 2.999986 2.475276 2.171207 19 O 2.816997 2.464454 3.407932 2.643504 1.493244 20 O 2.633197 2.795293 3.852962 2.977038 2.372536 21 O 3.146828 3.350058 3.872206 4.242837 2.516974 22 O 2.528176 3.181420 3.693443 4.079763 3.034272 23 H 2.309955 3.035286 3.788023 3.731729 2.964219 6 7 8 9 10 6 C 0.000000 7 H 1.099162 0.000000 8 C 1.536224 2.164006 0.000000 9 H 2.159757 2.563609 1.097740 0.000000 10 H 2.153150 3.056918 1.094869 1.762355 0.000000 11 C 2.551631 2.715534 1.533180 2.165270 2.165646 12 H 2.807400 3.025912 2.178463 3.079760 2.526872 13 H 2.829669 2.545923 2.186915 2.524807 3.085929 14 H 3.500702 3.739649 2.174773 2.503484 2.497070 15 C 2.537492 2.572551 3.280467 2.921592 3.840655 16 H 2.786605 2.842036 2.991538 2.299400 3.591632 17 H 2.775821 2.364996 3.711916 3.440576 4.467378 18 H 3.497759 3.615199 4.236661 3.824904 4.640517 19 O 2.471759 2.754573 3.859610 4.158894 4.142169 20 O 3.037747 3.540499 4.355115 4.882964 4.379022 21 O 1.427229 1.940440 2.457894 3.387406 2.726246 22 O 2.367991 3.236532 2.890514 3.864003 2.562370 23 H 2.751476 3.577864 3.581575 4.441449 3.278349 11 12 13 14 15 11 C 0.000000 12 H 1.094170 0.000000 13 H 1.097574 1.772802 0.000000 14 H 1.095974 1.773638 1.771941 0.000000 15 C 4.524757 5.141882 4.506420 5.247860 0.000000 16 H 4.183208 4.984886 4.155487 4.726349 1.094314 17 H 4.690419 5.261714 4.434537 5.512414 1.095120 18 H 5.564178 6.169715 5.590851 6.241163 1.094713 19 O 5.022881 5.161503 5.192723 5.954560 2.342025 20 O 5.448290 5.351827 5.790821 6.368162 3.568744 21 O 2.983171 2.675203 3.368096 3.979228 3.758353 22 O 3.552836 3.121257 4.272929 4.310163 4.506764 23 H 4.416729 4.044495 5.052242 5.216160 4.482496 16 17 18 19 20 16 H 0.000000 17 H 1.775842 0.000000 18 H 1.772781 1.776131 0.000000 19 O 3.327217 2.529391 2.611835 0.000000 20 O 4.467812 3.834120 3.779411 1.320474 0.000000 21 O 4.177720 3.870875 4.605200 2.764000 2.742063 22 O 4.873476 4.897358 5.191047 3.333138 2.842497 23 H 5.032160 4.878837 5.005281 2.880294 2.076886 21 22 23 21 O 0.000000 22 O 1.455995 0.000000 23 H 1.875192 0.979793 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 0.929485 -0.460844 1.916557 2 6 0 1.100870 0.546168 1.537707 3 1 0 0.443473 1.230506 2.082888 4 1 0 2.137052 0.834329 1.744611 5 6 0 0.825930 0.664404 0.038382 6 6 0 -0.576444 0.164669 -0.447157 7 1 0 -0.704543 0.535325 -1.473978 8 6 0 -1.743734 0.659957 0.420084 9 1 0 -1.629099 1.737971 0.592645 10 1 0 -1.685698 0.171550 1.398260 11 6 0 -3.108665 0.382288 -0.220621 12 1 0 -3.250136 -0.689466 -0.389550 13 1 0 -3.208732 0.893447 -1.186733 14 1 0 -3.917184 0.735203 0.429692 15 6 0 1.073812 2.092205 -0.458302 16 1 0 0.319449 2.773798 -0.053468 17 1 0 1.031468 2.139523 -1.551580 18 1 0 2.059167 2.442935 -0.135099 19 8 0 1.866865 -0.096484 -0.714799 20 8 0 2.062003 -1.333097 -0.294846 21 8 0 -0.649587 -1.239562 -0.691633 22 8 0 -0.570834 -1.978152 0.560646 23 1 0 0.377111 -2.224060 0.530250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7250997 1.0975069 0.8464230 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 618.1038937464 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 = 618.0871749835 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-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) = -537.179866938 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -- -19.37758 -19.33376 -19.31548 -19.30332 -10.37938 Alpha occ. eigenvalues -- -10.36017 -10.30280 -10.29774 -10.29564 -10.27993 Alpha occ. eigenvalues -- -1.29877 -1.21939 -1.02660 -0.99356 -0.89945 Alpha occ. eigenvalues -- -0.86693 -0.81277 -0.78250 -0.71675 -0.67394 Alpha occ. eigenvalues -- -0.62791 -0.61336 -0.59742 -0.58557 -0.56823 Alpha occ. eigenvalues -- -0.55008 -0.53135 -0.51983 -0.50856 -0.49745 Alpha occ. eigenvalues -- -0.48805 -0.48668 -0.46595 -0.45432 -0.45007 Alpha occ. eigenvalues -- -0.43445 -0.42780 -0.38601 -0.38188 -0.37308 Alpha occ. eigenvalues -- -0.35441 Alpha virt. eigenvalues -- 0.02531 0.03381 0.03537 0.04235 0.05087 Alpha virt. eigenvalues -- 0.05256 0.05634 0.05947 0.06564 0.07353 Alpha virt. eigenvalues -- 0.07853 0.08093 0.08585 0.09196 0.09955 Alpha virt. eigenvalues -- 0.10681 0.10890 0.11384 0.11581 0.12038 Alpha virt. eigenvalues -- 0.12416 0.12853 0.12935 0.13731 0.14117 Alpha virt. eigenvalues -- 0.14618 0.14880 0.15109 0.15720 0.16183 Alpha virt. eigenvalues -- 0.16316 0.16600 0.17151 0.17749 0.18183 Alpha virt. eigenvalues -- 0.18648 0.19259 0.19834 0.20134 0.20432 Alpha virt. eigenvalues -- 0.21313 0.21705 0.21983 0.22635 0.23070 Alpha virt. eigenvalues -- 0.23676 0.24178 0.24874 0.25436 0.25711 Alpha virt. eigenvalues -- 0.25850 0.26158 0.26632 0.27081 0.27748 Alpha virt. eigenvalues -- 0.28024 0.28212 0.28512 0.28705 0.29268 Alpha virt. eigenvalues -- 0.30176 0.30318 0.30644 0.31385 0.31811 Alpha virt. eigenvalues -- 0.32467 0.32678 0.33437 0.34049 0.34118 Alpha virt. eigenvalues -- 0.35103 0.35185 0.35531 0.36298 0.36694 Alpha virt. eigenvalues -- 0.36835 0.37120 0.37319 0.38418 0.38652 Alpha virt. eigenvalues -- 0.38851 0.39555 0.39784 0.40319 0.40929 Alpha virt. eigenvalues -- 0.41046 0.41644 0.41882 0.42266 0.42420 Alpha virt. eigenvalues -- 0.42779 0.43524 0.44079 0.44655 0.44820 Alpha virt. eigenvalues -- 0.44978 0.45755 0.46306 0.46804 0.46949 Alpha virt. eigenvalues -- 0.47790 0.48180 0.48703 0.48747 0.49046 Alpha virt. eigenvalues -- 0.49768 0.50150 0.50292 0.51390 0.51964 Alpha virt. eigenvalues -- 0.52229 0.52805 0.53372 0.53431 0.54120 Alpha virt. eigenvalues -- 0.54950 0.55163 0.55583 0.56257 0.56775 Alpha virt. eigenvalues -- 0.57155 0.57347 0.57793 0.58588 0.58812 Alpha virt. eigenvalues -- 0.59420 0.59591 0.60075 0.61072 0.61484 Alpha virt. eigenvalues -- 0.62305 0.62609 0.63378 0.63496 0.64730 Alpha virt. eigenvalues -- 0.65471 0.65902 0.66218 0.67334 0.68237 Alpha virt. eigenvalues -- 0.68588 0.69121 0.69812 0.70373 0.71209 Alpha virt. eigenvalues -- 0.71962 0.72526 0.72985 0.73653 0.74077 Alpha virt. eigenvalues -- 0.75494 0.75745 0.76818 0.77264 0.77709 Alpha virt. eigenvalues -- 0.78158 0.78638 0.79395 0.79720 0.80207 Alpha virt. eigenvalues -- 0.80747 0.81163 0.82068 0.82702 0.83316 Alpha virt. eigenvalues -- 0.83870 0.84288 0.84666 0.85160 0.85584 Alpha virt. eigenvalues -- 0.86441 0.87555 0.87819 0.88163 0.89021 Alpha virt. eigenvalues -- 0.89815 0.90220 0.90646 0.91556 0.91632 Alpha virt. eigenvalues -- 0.92065 0.92192 0.92755 0.93260 0.93967 Alpha virt. eigenvalues -- 0.94043 0.94414 0.95439 0.96049 0.96262 Alpha virt. eigenvalues -- 0.97794 0.98162 0.98804 0.99529 0.99886 Alpha virt. eigenvalues -- 1.00541 1.01225 1.01736 1.02880 1.03444 Alpha virt. eigenvalues -- 1.04201 1.04622 1.05149 1.05402 1.06136 Alpha virt. eigenvalues -- 1.06918 1.07224 1.07775 1.08150 1.08485 Alpha virt. eigenvalues -- 1.09470 1.09739 1.10198 1.10908 1.11368 Alpha virt. eigenvalues -- 1.11954 1.12461 1.13080 1.13650 1.14341 Alpha virt. eigenvalues -- 1.15033 1.15354 1.16542 1.16751 1.17457 Alpha virt. eigenvalues -- 1.18783 1.19530 1.20165 1.20357 1.21601 Alpha virt. eigenvalues -- 1.22057 1.22692 1.23816 1.24513 1.25048 Alpha virt. eigenvalues -- 1.26118 1.26687 1.26787 1.28101 1.28223 Alpha virt. eigenvalues -- 1.28823 1.29688 1.30528 1.31053 1.31254 Alpha virt. eigenvalues -- 1.32561 1.33152 1.34209 1.35588 1.36256 Alpha virt. eigenvalues -- 1.37324 1.37743 1.37881 1.38301 1.39381 Alpha virt. eigenvalues -- 1.40318 1.40511 1.41256 1.41426 1.41987 Alpha virt. eigenvalues -- 1.42309 1.42962 1.43709 1.44155 1.45793 Alpha virt. eigenvalues -- 1.46343 1.47035 1.47392 1.47998 1.48527 Alpha virt. eigenvalues -- 1.49547 1.50208 1.50909 1.51702 1.52565 Alpha virt. eigenvalues -- 1.53451 1.54388 1.55688 1.56018 1.56556 Alpha virt. eigenvalues -- 1.57105 1.57573 1.58307 1.58985 1.59614 Alpha virt. eigenvalues -- 1.59813 1.60360 1.61540 1.61917 1.62777 Alpha virt. eigenvalues -- 1.63270 1.63307 1.64008 1.64703 1.65328 Alpha virt. eigenvalues -- 1.65880 1.66325 1.67421 1.67874 1.68162 Alpha virt. eigenvalues -- 1.68845 1.69393 1.70204 1.70922 1.71812 Alpha virt. eigenvalues -- 1.72101 1.73151 1.74072 1.74808 1.75348 Alpha virt. eigenvalues -- 1.75561 1.76688 1.77369 1.77713 1.78608 Alpha virt. eigenvalues -- 1.79655 1.80303 1.80579 1.81333 1.83166 Alpha virt. eigenvalues -- 1.83816 1.84588 1.84743 1.85419 1.85783 Alpha virt. eigenvalues -- 1.87045 1.87070 1.87993 1.89923 1.90062 Alpha virt. eigenvalues -- 1.90569 1.91161 1.92025 1.93614 1.95209 Alpha virt. eigenvalues -- 1.96042 1.96271 1.97391 1.98027 1.98150 Alpha virt. eigenvalues -- 1.99065 1.99908 2.01208 2.02420 2.02907 Alpha virt. eigenvalues -- 2.04233 2.04929 2.05395 2.06547 2.07050 Alpha virt. eigenvalues -- 2.07696 2.09614 2.10774 2.10930 2.11413 Alpha virt. eigenvalues -- 2.12397 2.12878 2.13882 2.14912 2.16170 Alpha virt. eigenvalues -- 2.16676 2.17574 2.18165 2.19118 2.19569 Alpha virt. eigenvalues -- 2.21157 2.22178 2.23503 2.23873 2.24291 Alpha virt. eigenvalues -- 2.25151 2.25658 2.27125 2.27660 2.28760 Alpha virt. eigenvalues -- 2.29656 2.31231 2.31776 2.33202 2.33647 Alpha virt. eigenvalues -- 2.34517 2.35189 2.35936 2.36684 2.37358 Alpha virt. eigenvalues -- 2.39761 2.40271 2.41889 2.42603 2.44118 Alpha virt. eigenvalues -- 2.45485 2.46484 2.47518 2.49440 2.50750 Alpha virt. eigenvalues -- 2.52953 2.54116 2.56277 2.56320 2.57639 Alpha virt. eigenvalues -- 2.60205 2.61150 2.62310 2.63016 2.64626 Alpha virt. eigenvalues -- 2.66889 2.67983 2.69248 2.71354 2.74593 Alpha virt. eigenvalues -- 2.75159 2.76117 2.78999 2.79799 2.81168 Alpha virt. eigenvalues -- 2.83755 2.85365 2.87189 2.89047 2.90098 Alpha virt. eigenvalues -- 2.92312 2.93084 2.96666 2.97145 2.98706 Alpha virt. eigenvalues -- 3.00150 3.01518 3.03231 3.06053 3.08217 Alpha virt. eigenvalues -- 3.10289 3.10624 3.13866 3.15304 3.17387 Alpha virt. eigenvalues -- 3.18354 3.18876 3.20325 3.22139 3.23925 Alpha virt. eigenvalues -- 3.25979 3.27356 3.27698 3.28227 3.30237 Alpha virt. eigenvalues -- 3.31712 3.32741 3.34516 3.37257 3.39492 Alpha virt. eigenvalues -- 3.40049 3.40454 3.42068 3.42637 3.43372 Alpha virt. eigenvalues -- 3.44766 3.46580 3.46989 3.47840 3.48149 Alpha virt. eigenvalues -- 3.50191 3.51784 3.52314 3.53206 3.55846 Alpha virt. eigenvalues -- 3.56763 3.57718 3.57759 3.58555 3.59841 Alpha virt. eigenvalues -- 3.61047 3.61728 3.62215 3.63559 3.65072 Alpha virt. eigenvalues -- 3.66407 3.66946 3.67750 3.68916 3.70003 Alpha virt. eigenvalues -- 3.70776 3.71310 3.73741 3.73899 3.74430 Alpha virt. eigenvalues -- 3.74981 3.76244 3.76929 3.78139 3.78456 Alpha virt. eigenvalues -- 3.79834 3.80802 3.81906 3.82521 3.83130 Alpha virt. eigenvalues -- 3.85069 3.85610 3.87487 3.89368 3.89598 Alpha virt. eigenvalues -- 3.90644 3.92520 3.93418 3.95526 3.96988 Alpha virt. eigenvalues -- 3.98031 3.99447 3.99928 4.00398 4.01938 Alpha virt. eigenvalues -- 4.02665 4.03817 4.04896 4.05044 4.06168 Alpha virt. eigenvalues -- 4.06841 4.09017 4.09844 4.10752 4.11644 Alpha virt. eigenvalues -- 4.12962 4.14007 4.14890 4.17349 4.17883 Alpha virt. eigenvalues -- 4.20151 4.21122 4.21841 4.22399 4.24698 Alpha virt. eigenvalues -- 4.26245 4.27264 4.29816 4.30477 4.30878 Alpha virt. eigenvalues -- 4.32232 4.34248 4.34409 4.35769 4.39078 Alpha virt. eigenvalues -- 4.39914 4.41259 4.42097 4.43960 4.45355 Alpha virt. eigenvalues -- 4.46587 4.49808 4.50365 4.50820 4.51836 Alpha virt. eigenvalues -- 4.53258 4.54909 4.55403 4.57151 4.58196 Alpha virt. eigenvalues -- 4.58631 4.60559 4.60924 4.61856 4.62772 Alpha virt. eigenvalues -- 4.63941 4.65094 4.66233 4.66485 4.69197 Alpha virt. eigenvalues -- 4.70788 4.71192 4.73252 4.75380 4.76751 Alpha virt. eigenvalues -- 4.77035 4.78878 4.79878 4.81446 4.82888 Alpha virt. eigenvalues -- 4.84674 4.85758 4.85943 4.87897 4.89702 Alpha virt. eigenvalues -- 4.91116 4.93722 4.95177 4.95323 4.97211 Alpha virt. eigenvalues -- 4.99312 5.01007 5.02897 5.05015 5.05639 Alpha virt. eigenvalues -- 5.06700 5.07711 5.08464 5.09371 5.11833 Alpha virt. eigenvalues -- 5.12473 5.12851 5.15571 5.15901 5.16912 Alpha virt. eigenvalues -- 5.18053 5.20015 5.20760 5.22356 5.24404 Alpha virt. eigenvalues -- 5.24439 5.25183 5.26712 5.29051 5.31036 Alpha virt. eigenvalues -- 5.33130 5.33784 5.34896 5.36077 5.37887 Alpha virt. eigenvalues -- 5.39823 5.41409 5.42862 5.43699 5.45905 Alpha virt. eigenvalues -- 5.47188 5.49617 5.50704 5.54029 5.54999 Alpha virt. eigenvalues -- 5.57489 5.58181 5.60414 5.62028 5.66973 Alpha virt. eigenvalues -- 5.72430 5.73918 5.76704 5.78181 5.80568 Alpha virt. eigenvalues -- 5.82261 5.85393 5.88064 5.90151 5.91897 Alpha virt. eigenvalues -- 5.94516 5.94839 5.97852 5.99353 6.00230 Alpha virt. eigenvalues -- 6.02150 6.02925 6.05594 6.07678 6.12293 Alpha virt. eigenvalues -- 6.13304 6.21141 6.27681 6.28587 6.31752 Alpha virt. eigenvalues -- 6.35973 6.38871 6.42391 6.46449 6.49624 Alpha virt. eigenvalues -- 6.51222 6.52649 6.54343 6.56651 6.58512 Alpha virt. eigenvalues -- 6.59121 6.60225 6.63777 6.66083 6.67760 Alpha virt. eigenvalues -- 6.68565 6.69593 6.72109 6.73468 6.73913 Alpha virt. eigenvalues -- 6.76396 6.81400 6.83029 6.84071 6.91108 Alpha virt. eigenvalues -- 6.93137 6.94259 6.97262 6.99123 7.01364 Alpha virt. eigenvalues -- 7.02438 7.05493 7.08102 7.10902 7.12804 Alpha virt. eigenvalues -- 7.15130 7.20320 7.21021 7.24310 7.28778 Alpha virt. eigenvalues -- 7.32395 7.41967 7.44549 7.47661 7.52478 Alpha virt. eigenvalues -- 7.65975 7.73165 7.82483 7.88790 7.99009 Alpha virt. eigenvalues -- 8.20358 8.38814 8.43084 13.75138 15.46224 Alpha virt. eigenvalues -- 15.62840 15.81616 17.35758 17.49399 17.95002 Alpha virt. eigenvalues -- 18.02235 18.61583 19.53872 Beta occ. eigenvalues -- -19.36865 -19.31698 -19.31536 -19.30332 -10.37970 Beta occ. eigenvalues -- -10.35992 -10.30279 -10.29767 -10.29551 -10.27992 Beta occ. eigenvalues -- -1.27027 -1.21879 -1.02299 -0.97215 -0.88940 Beta occ. eigenvalues -- -0.85875 -0.81186 -0.78161 -0.71326 -0.66874 Beta occ. eigenvalues -- -0.62112 -0.59677 -0.59316 -0.57437 -0.56248 Beta occ. eigenvalues -- -0.53027 -0.51963 -0.50766 -0.50646 -0.49416 Beta occ. eigenvalues -- -0.48552 -0.47707 -0.46546 -0.45165 -0.44321 Beta occ. eigenvalues -- -0.43259 -0.42179 -0.38271 -0.36277 -0.35553 Beta virt. eigenvalues -- -0.04349 0.02534 0.03397 0.03535 0.04265 Beta virt. eigenvalues -- 0.05087 0.05266 0.05654 0.05966 0.06577 Beta virt. eigenvalues -- 0.07377 0.07856 0.08106 0.08618 0.09221 Beta virt. eigenvalues -- 0.09963 0.10740 0.10906 0.11396 0.11723 Beta virt. eigenvalues -- 0.12119 0.12447 0.12868 0.12954 0.13929 Beta virt. eigenvalues -- 0.14134 0.14623 0.14900 0.15232 0.15732 Beta virt. eigenvalues -- 0.16204 0.16529 0.16642 0.17185 0.17836 Beta virt. eigenvalues -- 0.18209 0.18776 0.19379 0.19862 0.20210 Beta virt. eigenvalues -- 0.20464 0.21345 0.21947 0.22121 0.22829 Beta virt. eigenvalues -- 0.23228 0.23732 0.24197 0.24929 0.25506 Beta virt. eigenvalues -- 0.25932 0.25988 0.26300 0.26683 0.27135 Beta virt. eigenvalues -- 0.27835 0.28203 0.28267 0.28593 0.28830 Beta virt. eigenvalues -- 0.29345 0.30269 0.30359 0.30687 0.31431 Beta virt. eigenvalues -- 0.31900 0.32478 0.32683 0.33446 0.34066 Beta virt. eigenvalues -- 0.34116 0.35110 0.35206 0.35557 0.36329 Beta virt. eigenvalues -- 0.36759 0.36870 0.37127 0.37342 0.38426 Beta virt. eigenvalues -- 0.38647 0.38883 0.39589 0.39821 0.40350 Beta virt. eigenvalues -- 0.40955 0.41058 0.41675 0.41896 0.42297 Beta virt. eigenvalues -- 0.42423 0.42794 0.43552 0.44148 0.44682 Beta virt. eigenvalues -- 0.44837 0.45035 0.45790 0.46309 0.46842 Beta virt. eigenvalues -- 0.46978 0.47797 0.48193 0.48757 0.48766 Beta virt. eigenvalues -- 0.49049 0.49781 0.50161 0.50315 0.51419 Beta virt. eigenvalues -- 0.52011 0.52250 0.52822 0.53403 0.53453 Beta virt. eigenvalues -- 0.54133 0.54975 0.55239 0.55611 0.56289 Beta virt. eigenvalues -- 0.56794 0.57178 0.57377 0.57803 0.58671 Beta virt. eigenvalues -- 0.58827 0.59446 0.59597 0.60108 0.61084 Beta virt. eigenvalues -- 0.61541 0.62333 0.62653 0.63453 0.63563 Beta virt. eigenvalues -- 0.64766 0.65498 0.65947 0.66353 0.67390 Beta virt. eigenvalues -- 0.68269 0.68622 0.69218 0.69916 0.70427 Beta virt. eigenvalues -- 0.71314 0.72009 0.72556 0.73062 0.73672 Beta virt. eigenvalues -- 0.74123 0.75511 0.75810 0.76865 0.77331 Beta virt. eigenvalues -- 0.77867 0.78204 0.78658 0.79626 0.79900 Beta virt. eigenvalues -- 0.80214 0.80791 0.81196 0.82073 0.82740 Beta virt. eigenvalues -- 0.83379 0.83890 0.84323 0.84674 0.85226 Beta virt. eigenvalues -- 0.85736 0.86481 0.87607 0.87864 0.88188 Beta virt. eigenvalues -- 0.89050 0.89865 0.90334 0.90684 0.91578 Beta virt. eigenvalues -- 0.91641 0.92134 0.92206 0.92889 0.93385 Beta virt. eigenvalues -- 0.93991 0.94113 0.94547 0.95470 0.96099 Beta virt. eigenvalues -- 0.96306 0.98001 0.98196 0.98879 0.99582 Beta virt. eigenvalues -- 0.99926 1.00589 1.01248 1.01814 1.02923 Beta virt. eigenvalues -- 1.03561 1.04272 1.04688 1.05297 1.05448 Beta virt. eigenvalues -- 1.06187 1.06947 1.07280 1.07803 1.08175 Beta virt. eigenvalues -- 1.08543 1.09521 1.09831 1.10237 1.10966 Beta virt. eigenvalues -- 1.11439 1.12046 1.12507 1.13095 1.13696 Beta virt. eigenvalues -- 1.14376 1.15042 1.15417 1.16582 1.16807 Beta virt. eigenvalues -- 1.17485 1.18946 1.19594 1.20187 1.20389 Beta virt. eigenvalues -- 1.21659 1.22083 1.22730 1.23824 1.24559 Beta virt. eigenvalues -- 1.25119 1.26144 1.26725 1.26820 1.28121 Beta virt. eigenvalues -- 1.28280 1.28895 1.29751 1.30568 1.31115 Beta virt. eigenvalues -- 1.31292 1.32602 1.33219 1.34246 1.35716 Beta virt. eigenvalues -- 1.36335 1.37370 1.37798 1.37950 1.38447 Beta virt. eigenvalues -- 1.39412 1.40397 1.40635 1.41354 1.41482 Beta virt. eigenvalues -- 1.42068 1.42469 1.43139 1.43894 1.44212 Beta virt. eigenvalues -- 1.45813 1.46405 1.47075 1.47554 1.48015 Beta virt. eigenvalues -- 1.48549 1.49615 1.50282 1.50956 1.51766 Beta virt. eigenvalues -- 1.52665 1.53532 1.54482 1.55734 1.56051 Beta virt. eigenvalues -- 1.56618 1.57225 1.57648 1.58376 1.59048 Beta virt. eigenvalues -- 1.59630 1.59834 1.60416 1.61573 1.61962 Beta virt. eigenvalues -- 1.62907 1.63332 1.63397 1.64037 1.64746 Beta virt. eigenvalues -- 1.65409 1.65928 1.66359 1.67454 1.67894 Beta virt. eigenvalues -- 1.68182 1.68883 1.69474 1.70275 1.70990 Beta virt. eigenvalues -- 1.71871 1.72184 1.73237 1.74152 1.74901 Beta virt. eigenvalues -- 1.75419 1.75631 1.76743 1.77445 1.77821 Beta virt. eigenvalues -- 1.78674 1.79735 1.80403 1.80654 1.81391 Beta virt. eigenvalues -- 1.83236 1.83868 1.84655 1.84792 1.85491 Beta virt. eigenvalues -- 1.85880 1.87117 1.87191 1.88081 1.90007 Beta virt. eigenvalues -- 1.90212 1.90626 1.91236 1.92117 1.93737 Beta virt. eigenvalues -- 1.95302 1.96110 1.96572 1.97605 1.98082 Beta virt. eigenvalues -- 1.98274 1.99174 2.00095 2.01282 2.02484 Beta virt. eigenvalues -- 2.03010 2.04323 2.05012 2.05520 2.06726 Beta virt. eigenvalues -- 2.07297 2.07967 2.09788 2.10983 2.11144 Beta virt. eigenvalues -- 2.11966 2.12484 2.12971 2.13985 2.15141 Beta virt. eigenvalues -- 2.16424 2.16876 2.17697 2.18374 2.19267 Beta virt. eigenvalues -- 2.19857 2.21242 2.22354 2.23632 2.24221 Beta virt. eigenvalues -- 2.24657 2.25463 2.25959 2.27526 2.27874 Beta virt. eigenvalues -- 2.29026 2.29898 2.31519 2.32358 2.33347 Beta virt. eigenvalues -- 2.33774 2.34937 2.35292 2.36066 2.36778 Beta virt. eigenvalues -- 2.37670 2.40142 2.40526 2.42093 2.42718 Beta virt. eigenvalues -- 2.44307 2.45650 2.46710 2.47901 2.49677 Beta virt. eigenvalues -- 2.51122 2.53198 2.54469 2.56504 2.56629 Beta virt. eigenvalues -- 2.57801 2.60474 2.61597 2.62433 2.63267 Beta virt. eigenvalues -- 2.64838 2.67056 2.68235 2.69837 2.71524 Beta virt. eigenvalues -- 2.74793 2.75315 2.76421 2.79130 2.80051 Beta virt. eigenvalues -- 2.81336 2.83929 2.85678 2.87404 2.89186 Beta virt. eigenvalues -- 2.90310 2.92500 2.93341 2.96806 2.97421 Beta virt. eigenvalues -- 2.98969 3.00441 3.01742 3.03432 3.06142 Beta virt. eigenvalues -- 3.08462 3.10488 3.10939 3.13936 3.15535 Beta virt. eigenvalues -- 3.17564 3.18741 3.18978 3.20579 3.22375 Beta virt. eigenvalues -- 3.24110 3.26069 3.27720 3.27765 3.28388 Beta virt. eigenvalues -- 3.30675 3.31931 3.33094 3.34664 3.37389 Beta virt. eigenvalues -- 3.39719 3.40176 3.40703 3.42129 3.42695 Beta virt. eigenvalues -- 3.43415 3.44921 3.46691 3.47064 3.48007 Beta virt. eigenvalues -- 3.48253 3.50249 3.51891 3.52410 3.53274 Beta virt. eigenvalues -- 3.55883 3.56844 3.57780 3.57791 3.58625 Beta virt. eigenvalues -- 3.59875 3.61124 3.61802 3.62285 3.63626 Beta virt. eigenvalues -- 3.65104 3.66505 3.67026 3.67798 3.68965 Beta virt. eigenvalues -- 3.70029 3.70869 3.71366 3.73814 3.73931 Beta virt. eigenvalues -- 3.74458 3.75023 3.76311 3.76952 3.78172 Beta virt. eigenvalues -- 3.78542 3.79863 3.80860 3.81980 3.82582 Beta virt. eigenvalues -- 3.83154 3.85113 3.85661 3.87663 3.89422 Beta virt. eigenvalues -- 3.89678 3.90698 3.92569 3.93500 3.95577 Beta virt. eigenvalues -- 3.97064 3.98074 3.99488 3.99978 4.00447 Beta virt. eigenvalues -- 4.02054 4.02694 4.03840 4.04919 4.05153 Beta virt. eigenvalues -- 4.06262 4.06918 4.09058 4.09912 4.10843 Beta virt. eigenvalues -- 4.11745 4.13003 4.14134 4.14949 4.17518 Beta virt. eigenvalues -- 4.17925 4.20223 4.21180 4.21905 4.22428 Beta virt. eigenvalues -- 4.24742 4.26319 4.27318 4.29901 4.30627 Beta virt. eigenvalues -- 4.30920 4.32339 4.34292 4.34508 4.35825 Beta virt. eigenvalues -- 4.39171 4.39984 4.41426 4.42278 4.44248 Beta virt. eigenvalues -- 4.45651 4.46718 4.49897 4.50468 4.50928 Beta virt. eigenvalues -- 4.51891 4.53813 4.54946 4.55535 4.57237 Beta virt. eigenvalues -- 4.58406 4.58702 4.60757 4.61670 4.62934 Beta virt. eigenvalues -- 4.63294 4.64073 4.65186 4.66423 4.66815 Beta virt. eigenvalues -- 4.69337 4.70922 4.71355 4.73603 4.75743 Beta virt. eigenvalues -- 4.76871 4.77270 4.78961 4.80047 4.81505 Beta virt. eigenvalues -- 4.83021 4.84945 4.85858 4.86341 4.88014 Beta virt. eigenvalues -- 4.89956 4.91181 4.93800 4.95381 4.95510 Beta virt. eigenvalues -- 4.97364 4.99353 5.01048 5.03034 5.05053 Beta virt. eigenvalues -- 5.05835 5.06737 5.07849 5.08531 5.09467 Beta virt. eigenvalues -- 5.12005 5.12512 5.13163 5.15709 5.15991 Beta virt. eigenvalues -- 5.17043 5.18111 5.20056 5.20807 5.22383 Beta virt. eigenvalues -- 5.24479 5.24526 5.25246 5.26772 5.29105 Beta virt. eigenvalues -- 5.31169 5.33185 5.33859 5.34941 5.36149 Beta virt. eigenvalues -- 5.37918 5.39850 5.41437 5.42898 5.43753 Beta virt. eigenvalues -- 5.45936 5.47208 5.49649 5.50850 5.54068 Beta virt. eigenvalues -- 5.55017 5.57534 5.58212 5.60547 5.62141 Beta virt. eigenvalues -- 5.67095 5.72462 5.74122 5.76764 5.78319 Beta virt. eigenvalues -- 5.80979 5.82591 5.85836 5.88127 5.90340 Beta virt. eigenvalues -- 5.91955 5.94595 5.95161 5.98053 5.99665 Beta virt. eigenvalues -- 6.00736 6.02734 6.03724 6.06234 6.08214 Beta virt. eigenvalues -- 6.12549 6.13825 6.21483 6.28970 6.29523 Beta virt. eigenvalues -- 6.33866 6.37344 6.39712 6.44547 6.47883 Beta virt. eigenvalues -- 6.50986 6.51495 6.53689 6.55766 6.57009 Beta virt. eigenvalues -- 6.59161 6.59712 6.60686 6.64562 6.67236 Beta virt. eigenvalues -- 6.68541 6.69175 6.70600 6.72406 6.74022 Beta virt. eigenvalues -- 6.74634 6.77597 6.82436 6.83828 6.87129 Beta virt. eigenvalues -- 6.92686 6.95671 6.96511 6.97790 7.00889 Beta virt. eigenvalues -- 7.01848 7.03971 7.07552 7.08801 7.11051 Beta virt. eigenvalues -- 7.13139 7.18711 7.20765 7.22921 7.25133 Beta virt. eigenvalues -- 7.29039 7.34926 7.42215 7.46110 7.49151 Beta virt. eigenvalues -- 7.54109 7.66067 7.73226 7.83291 7.89202 Beta virt. eigenvalues -- 8.00243 8.20391 8.39041 8.43848 13.77906 Beta virt. eigenvalues -- 15.46562 15.63809 15.81717 17.35762 17.49421 Beta virt. eigenvalues -- 17.95032 18.02234 18.61605 19.53903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430631 0.378906 -0.018546 -0.045195 -0.058179 -0.103064 2 C 0.378906 6.833666 0.362401 0.581446 -0.600994 -0.149918 3 H -0.018546 0.362401 0.403173 -0.007078 0.057592 0.026256 4 H -0.045195 0.581446 -0.007078 0.541068 -0.217053 0.033595 5 C -0.058179 -0.600994 0.057592 -0.217053 8.040811 -0.839329 6 C -0.103064 -0.149918 0.026256 0.033595 -0.839329 7.375657 7 H -0.013727 0.032297 0.009109 0.011406 -0.558164 0.320861 8 C 0.019569 -0.049793 -0.003070 -0.000508 0.126664 -0.369443 9 H -0.002371 0.011054 -0.000153 -0.000265 0.008436 -0.004915 10 H -0.008045 -0.034854 -0.012007 0.003187 -0.062569 -0.062745 11 C 0.004408 0.005866 -0.001768 0.000136 0.015040 -0.019363 12 H 0.000619 0.001129 -0.000711 0.000098 0.015341 -0.062310 13 H 0.000702 0.001390 -0.000381 -0.000036 0.007388 -0.000507 14 H 0.000038 0.001135 -0.000111 0.000032 -0.004179 0.000842 15 C 0.048324 -0.188440 -0.069653 -0.056589 -0.781986 -0.236900 16 H 0.003574 -0.009389 -0.005893 0.003071 -0.105835 -0.018434 17 H 0.005485 -0.009075 -0.004501 -0.010909 -0.066609 -0.114016 18 H 0.000332 -0.046784 -0.000958 -0.015312 -0.073200 0.012036 19 O -0.005441 0.055447 -0.005205 0.015626 -0.690928 0.291913 20 O 0.020918 0.011659 -0.005548 0.001228 -0.154748 0.048300 21 O 0.012635 0.045166 0.002597 -0.002354 0.108109 -0.530992 22 O -0.021537 -0.002924 -0.005132 0.002806 0.011429 -0.144579 23 H 0.000380 -0.002438 -0.000284 0.000821 0.000941 0.010887 7 8 9 10 11 12 1 H -0.013727 0.019569 -0.002371 -0.008045 0.004408 0.000619 2 C 0.032297 -0.049793 0.011054 -0.034854 0.005866 0.001129 3 H 0.009109 -0.003070 -0.000153 -0.012007 -0.001768 -0.000711 4 H 0.011406 -0.000508 -0.000265 0.003187 0.000136 0.000098 5 C -0.558164 0.126664 0.008436 -0.062569 0.015040 0.015341 6 C 0.320861 -0.369443 -0.004915 -0.062745 -0.019363 -0.062310 7 H 1.109532 -0.141951 0.019507 0.026653 -0.063140 -0.025777 8 C -0.141951 6.123291 0.214615 0.510553 -0.087852 0.018177 9 H 0.019507 0.214615 0.566148 -0.075066 -0.118360 0.009249 10 H 0.026653 0.510553 -0.075066 0.559798 -0.067763 -0.007143 11 C -0.063140 -0.087852 -0.118360 -0.067763 6.276198 0.371567 12 H -0.025777 0.018177 0.009249 -0.007143 0.371567 0.348124 13 H -0.021480 -0.013973 -0.016816 -0.007158 0.436424 0.010418 14 H -0.000435 -0.031821 -0.013116 0.004109 0.437932 -0.004000 15 C -0.193456 0.018095 -0.007932 0.005292 0.009938 0.001604 16 H 0.013690 0.018351 -0.011333 0.005960 -0.000629 -0.000160 17 H -0.081142 0.007234 0.001543 -0.000929 0.003102 0.000543 18 H -0.005656 -0.002848 -0.000544 -0.000602 0.000513 0.000132 19 O 0.107928 0.002225 0.001765 0.006795 -0.002231 -0.000458 20 O 0.001872 -0.002796 -0.000980 -0.000024 0.001006 0.000341 21 O 0.058054 0.052775 -0.012494 0.013993 -0.000303 0.015515 22 O -0.029285 -0.005970 0.020010 0.013901 -0.003332 0.012960 23 H 0.001158 0.010016 -0.003464 0.000471 0.000142 -0.001075 13 14 15 16 17 18 1 H 0.000702 0.000038 0.048324 0.003574 0.005485 0.000332 2 C 0.001390 0.001135 -0.188440 -0.009389 -0.009075 -0.046784 3 H -0.000381 -0.000111 -0.069653 -0.005893 -0.004501 -0.000958 4 H -0.000036 0.000032 -0.056589 0.003071 -0.010909 -0.015312 5 C 0.007388 -0.004179 -0.781986 -0.105835 -0.066609 -0.073200 6 C -0.000507 0.000842 -0.236900 -0.018434 -0.114016 0.012036 7 H -0.021480 -0.000435 -0.193456 0.013690 -0.081142 -0.005656 8 C -0.013973 -0.031821 0.018095 0.018351 0.007234 -0.002848 9 H -0.016816 -0.013116 -0.007932 -0.011333 0.001543 -0.000544 10 H -0.007158 0.004109 0.005292 0.005960 -0.000929 -0.000602 11 C 0.436424 0.437932 0.009938 -0.000629 0.003102 0.000513 12 H 0.010418 -0.004000 0.001604 -0.000160 0.000543 0.000132 13 H 0.359505 -0.000732 0.003001 0.000590 0.001138 -0.000043 14 H -0.000732 0.355780 0.000719 -0.000229 0.000011 0.000009 15 C 0.003001 0.000719 7.420072 0.396189 0.585352 0.475660 16 H 0.000590 -0.000229 0.396189 0.409674 -0.023057 -0.010308 17 H 0.001138 0.000011 0.585352 -0.023057 0.448336 0.003211 18 H -0.000043 0.000009 0.475660 -0.010308 0.003211 0.412779 19 O -0.000706 -0.000132 0.009137 -0.000876 0.021369 0.022359 20 O 0.000274 -0.000013 0.017313 0.001216 -0.004695 -0.004097 21 O -0.008702 0.002274 -0.017723 0.003631 0.000619 -0.001807 22 O -0.001312 -0.000743 0.005129 -0.001152 0.000672 0.001060 23 H 0.000116 0.000003 -0.000472 0.000338 -0.000401 -0.000156 19 20 21 22 23 1 H -0.005441 0.020918 0.012635 -0.021537 0.000380 2 C 0.055447 0.011659 0.045166 -0.002924 -0.002438 3 H -0.005205 -0.005548 0.002597 -0.005132 -0.000284 4 H 0.015626 0.001228 -0.002354 0.002806 0.000821 5 C -0.690928 -0.154748 0.108109 0.011429 0.000941 6 C 0.291913 0.048300 -0.530992 -0.144579 0.010887 7 H 0.107928 0.001872 0.058054 -0.029285 0.001158 8 C 0.002225 -0.002796 0.052775 -0.005970 0.010016 9 H 0.001765 -0.000980 -0.012494 0.020010 -0.003464 10 H 0.006795 -0.000024 0.013993 0.013901 0.000471 11 C -0.002231 0.001006 -0.000303 -0.003332 0.000142 12 H -0.000458 0.000341 0.015515 0.012960 -0.001075 13 H -0.000706 0.000274 -0.008702 -0.001312 0.000116 14 H -0.000132 -0.000013 0.002274 -0.000743 0.000003 15 C 0.009137 0.017313 -0.017723 0.005129 -0.000472 16 H -0.000876 0.001216 0.003631 -0.001152 0.000338 17 H 0.021369 -0.004695 0.000619 0.000672 -0.000401 18 H 0.022359 -0.004097 -0.001807 0.001060 -0.000156 19 O 8.777435 -0.244419 -0.014297 0.011386 -0.008368 20 O -0.244419 8.770178 -0.018230 -0.008926 -0.022342 21 O -0.014297 -0.018230 9.023242 -0.167865 0.020307 22 O 0.011386 -0.008926 -0.167865 8.591391 0.163276 23 H -0.008368 -0.022342 0.020307 0.163276 0.543767 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003525 -0.000147 -0.003489 0.001164 -0.004327 0.007336 2 C -0.000147 -0.017463 0.005718 -0.005728 0.019595 0.026517 3 H -0.003489 0.005718 0.009498 -0.002403 0.000450 -0.008691 4 H 0.001164 -0.005728 -0.002403 -0.000685 0.002287 0.002752 5 C -0.004327 0.019595 0.000450 0.002287 -0.089146 0.079114 6 C 0.007336 0.026517 -0.008691 0.002752 0.079114 -0.073087 7 H -0.000997 -0.000059 0.000943 -0.000322 0.001030 -0.033832 8 C -0.001276 -0.003453 0.002147 -0.000398 -0.011702 0.012127 9 H -0.000387 -0.001695 0.001418 -0.000150 -0.005817 0.009524 10 H 0.000807 -0.000428 -0.002576 0.000252 0.000611 -0.000350 11 C -0.000263 -0.001241 0.000365 -0.000034 -0.004245 0.007947 12 H 0.000114 0.000143 -0.000070 0.000029 -0.001316 0.003773 13 H 0.000008 -0.000062 0.000012 0.000010 -0.000480 0.001357 14 H -0.000055 -0.000167 0.000075 -0.000016 0.000158 -0.000725 15 C -0.000702 -0.005810 -0.001593 0.001439 0.002014 0.000550 16 H 0.000314 0.000604 -0.001244 -0.000308 -0.000018 -0.005210 17 H -0.000261 -0.000819 0.001001 -0.000097 0.000430 0.005375 18 H 0.000788 0.002200 -0.003468 0.002049 -0.012816 -0.001563 19 O 0.003302 -0.011693 -0.002509 -0.002173 -0.013132 -0.022028 20 O -0.007468 -0.005873 0.003524 -0.002094 0.033025 -0.000950 21 O 0.000087 0.000659 0.000263 -0.000097 -0.002463 -0.007787 22 O -0.000486 -0.001833 0.000222 -0.000109 -0.001487 0.002467 23 H -0.000644 0.000449 0.000522 -0.000245 0.001997 -0.002873 7 8 9 10 11 12 1 H -0.000997 -0.001276 -0.000387 0.000807 -0.000263 0.000114 2 C -0.000059 -0.003453 -0.001695 -0.000428 -0.001241 0.000143 3 H 0.000943 0.002147 0.001418 -0.002576 0.000365 -0.000070 4 H -0.000322 -0.000398 -0.000150 0.000252 -0.000034 0.000029 5 C 0.001030 -0.011702 -0.005817 0.000611 -0.004245 -0.001316 6 C -0.033832 0.012127 0.009524 -0.000350 0.007947 0.003773 7 H 0.023874 0.004300 0.004568 -0.000725 0.000030 -0.001406 8 C 0.004300 0.004729 -0.003667 -0.000611 -0.001189 -0.000969 9 H 0.004568 -0.003667 -0.001697 -0.000566 -0.001448 -0.000655 10 H -0.000725 -0.000611 -0.000566 0.007557 -0.002004 0.000386 11 C 0.000030 -0.001189 -0.001448 -0.002004 0.002766 -0.000964 12 H -0.001406 -0.000969 -0.000655 0.000386 -0.000964 0.000526 13 H -0.000922 -0.000005 -0.000127 0.000173 -0.000928 0.000715 14 H 0.000158 0.000258 0.000078 -0.000407 0.001019 -0.000154 15 C -0.002437 0.001532 -0.000325 -0.000447 0.000013 -0.000050 16 H -0.001515 0.000621 0.000694 -0.000004 0.000308 0.000020 17 H 0.002943 -0.000434 -0.000489 -0.000131 -0.000342 0.000017 18 H -0.001996 -0.000041 -0.000045 0.000120 0.000147 0.000001 19 O 0.011568 0.000142 0.000354 -0.000638 0.000391 -0.000306 20 O -0.007016 0.000333 0.000042 0.000474 0.000200 0.000325 21 O 0.002256 0.000962 0.000085 -0.000500 0.000440 0.000236 22 O 0.000657 -0.000250 -0.000190 0.000323 -0.000451 0.000055 23 H 0.000155 0.000710 0.000098 -0.000528 0.000131 -0.000056 13 14 15 16 17 18 1 H 0.000008 -0.000055 -0.000702 0.000314 -0.000261 0.000788 2 C -0.000062 -0.000167 -0.005810 0.000604 -0.000819 0.002200 3 H 0.000012 0.000075 -0.001593 -0.001244 0.001001 -0.003468 4 H 0.000010 -0.000016 0.001439 -0.000308 -0.000097 0.002049 5 C -0.000480 0.000158 0.002014 -0.000018 0.000430 -0.012816 6 C 0.001357 -0.000725 0.000550 -0.005210 0.005375 -0.001563 7 H -0.000922 0.000158 -0.002437 -0.001515 0.002943 -0.001996 8 C -0.000005 0.000258 0.001532 0.000621 -0.000434 -0.000041 9 H -0.000127 0.000078 -0.000325 0.000694 -0.000489 -0.000045 10 H 0.000173 -0.000407 -0.000447 -0.000004 -0.000131 0.000120 11 C -0.000928 0.001019 0.000013 0.000308 -0.000342 0.000147 12 H 0.000715 -0.000154 -0.000050 0.000020 0.000017 0.000001 13 H 0.001302 -0.000687 -0.000308 0.000023 -0.000024 -0.000001 14 H -0.000687 0.000561 0.000005 0.000020 -0.000023 0.000006 15 C -0.000308 0.000005 0.002201 0.001538 -0.005215 0.006020 16 H 0.000023 0.000020 0.001538 -0.002505 0.002586 0.003022 17 H -0.000024 -0.000023 -0.005215 0.002586 -0.000891 -0.004533 18 H -0.000001 0.000006 0.006020 0.003022 -0.004533 0.007085 19 O -0.000008 0.000065 0.013389 0.001121 -0.000075 0.006044 20 O 0.000061 -0.000030 -0.002249 -0.000131 -0.000111 -0.000538 21 O -0.000100 0.000166 0.000218 0.000072 0.000229 -0.000228 22 O -0.000002 -0.000054 0.000007 0.000044 -0.000046 -0.000002 23 H -0.000019 0.000018 0.000193 -0.000048 0.000064 -0.000003 19 20 21 22 23 1 H 0.003302 -0.007468 0.000087 -0.000486 -0.000644 2 C -0.011693 -0.005873 0.000659 -0.001833 0.000449 3 H -0.002509 0.003524 0.000263 0.000222 0.000522 4 H -0.002173 -0.002094 -0.000097 -0.000109 -0.000245 5 C -0.013132 0.033025 -0.002463 -0.001487 0.001997 6 C -0.022028 -0.000950 -0.007787 0.002467 -0.002873 7 H 0.011568 -0.007016 0.002256 0.000657 0.000155 8 C 0.000142 0.000333 0.000962 -0.000250 0.000710 9 H 0.000354 0.000042 0.000085 -0.000190 0.000098 10 H -0.000638 0.000474 -0.000500 0.000323 -0.000528 11 C 0.000391 0.000200 0.000440 -0.000451 0.000131 12 H -0.000306 0.000325 0.000236 0.000055 -0.000056 13 H -0.000008 0.000061 -0.000100 -0.000002 -0.000019 14 H 0.000065 -0.000030 0.000166 -0.000054 0.000018 15 C 0.013389 -0.002249 0.000218 0.000007 0.000193 16 H 0.001121 -0.000131 0.000072 0.000044 -0.000048 17 H -0.000075 -0.000111 0.000229 -0.000046 0.000064 18 H 0.006044 -0.000538 -0.000228 -0.000002 -0.000003 19 O 0.462584 -0.155876 0.006393 0.000401 0.000232 20 O -0.155876 0.850231 -0.006735 0.001034 -0.003705 21 O 0.006393 -0.006735 0.007769 0.000774 -0.000165 22 O 0.000401 0.001034 0.000774 0.000159 0.000365 23 H 0.000232 -0.003705 -0.000165 0.000365 -0.000091 Mulliken charges and spin densities: 1 2 1 H 0.349584 -0.003058 2 C -1.226952 -0.000587 3 H 0.279871 0.000114 4 H 0.160782 -0.004880 5 C 1.822020 -0.006240 6 C 0.536166 0.001743 7 H 0.422145 0.001255 8 C -0.411541 0.003867 9 H 0.415482 -0.000396 10 H 0.188194 0.000789 11 C -1.197529 0.000650 12 H 0.295819 0.000396 13 H 0.250901 -0.000012 14 H 0.252628 0.000265 15 C -1.442674 0.009983 16 H 0.331009 0.000002 17 H 0.236719 -0.000847 18 H 0.234224 0.002248 19 O -0.350324 0.297549 20 O -0.407489 0.696474 21 O -0.584150 0.002532 22 O -0.441263 0.001599 23 H 0.286378 -0.003444 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.436716 -0.008411 5 C 1.822020 -0.006240 6 C 0.958311 0.002998 8 C 0.192135 0.004260 11 C -0.398181 0.001299 15 C -0.640722 0.011385 19 O -0.350324 0.297549 20 O -0.407489 0.696474 21 O -0.584150 0.002532 22 O -0.154884 -0.001846 Electronic spatial extent (au): = 1531.1846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3625 Y= 3.5620 Z= 1.2240 Tot= 3.7838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4407 YY= -61.5789 ZZ= -60.8212 XY= -0.4324 XZ= 2.5449 YZ= -1.9380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1604 YY= 0.7014 ZZ= 1.4591 XY= -0.4324 XZ= 2.5449 YZ= -1.9380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5062 YYY= -12.1780 ZZZ= -4.0605 XYY= 10.5100 XXY= 4.1459 XXZ= 5.4774 XZZ= 3.3340 YZZ= -2.6361 YYZ= 1.5744 XYZ= -2.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.4222 YYYY= -594.7866 ZZZZ= -281.8863 XXXY= 15.7441 XXXZ= 0.8150 YYYX= -16.5736 YYYZ= -5.2398 ZZZX= -5.1618 ZZZY= -5.8383 XXYY= -284.8406 XXZZ= -227.3946 YYZZ= -147.8844 XXYZ= -0.2972 YYXZ= 2.4874 ZZXY= -3.8820 N-N= 6.180871749835D+02 E-N=-2.493667341775D+03 KE= 5.337070870090D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.52290 -0.18658 -0.17442 2 C(13) 0.00174 1.95910 0.69906 0.65349 3 H(1) -0.00047 -2.09261 -0.74670 -0.69802 4 H(1) -0.00017 -0.77575 -0.27681 -0.25876 5 C(13) -0.00934 -10.49717 -3.74565 -3.50148 6 C(13) 0.00834 9.37760 3.34616 3.12803 7 H(1) -0.00021 -0.93750 -0.33452 -0.31272 8 C(13) 0.00245 2.75811 0.98416 0.92001 9 H(1) -0.00007 -0.32462 -0.11583 -0.10828 10 H(1) -0.00005 -0.21202 -0.07565 -0.07072 11 C(13) 0.00008 0.09482 0.03383 0.03163 12 H(1) -0.00001 -0.06494 -0.02317 -0.02166 13 H(1) 0.00000 0.01532 0.00547 0.00511 14 H(1) 0.00010 0.44179 0.15764 0.14737 15 C(13) -0.00026 -0.29062 -0.10370 -0.09694 16 H(1) -0.00037 -1.64696 -0.58768 -0.54937 17 H(1) -0.00013 -0.59926 -0.21383 -0.19989 18 H(1) -0.00008 -0.33759 -0.12046 -0.11261 19 O(17) 0.04048 -24.53672 -8.75531 -8.18457 20 O(17) 0.04093 -24.81060 -8.85304 -8.27592 21 O(17) -0.00015 0.09290 0.03315 0.03099 22 O(17) 0.00036 -0.21557 -0.07692 -0.07191 23 H(1) 0.00004 0.17252 0.06156 0.05755 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003292 -0.004717 0.008009 2 Atom -0.009794 -0.005994 0.015787 3 Atom -0.001296 -0.000209 0.001505 4 Atom -0.005777 0.000144 0.005634 5 Atom 0.003096 0.001874 -0.004970 6 Atom 0.025553 -0.011234 -0.014319 7 Atom 0.005263 -0.002934 -0.002329 8 Atom 0.005327 -0.003021 -0.002306 9 Atom 0.001128 0.000280 -0.001408 10 Atom 0.001958 -0.001682 -0.000275 11 Atom 0.002689 -0.001211 -0.001478 12 Atom 0.002095 -0.000960 -0.001135 13 Atom 0.001469 -0.000681 -0.000787 14 Atom 0.001122 -0.000538 -0.000584 15 Atom -0.003335 0.007931 -0.004595 16 Atom -0.001137 0.003308 -0.002171 17 Atom -0.003336 0.006624 -0.003287 18 Atom -0.004365 0.008652 -0.004287 19 Atom 0.411904 -0.593571 0.181667 20 Atom 0.675365 -1.028970 0.353605 21 Atom 0.036314 -0.018095 -0.018218 22 Atom 0.006344 -0.005005 -0.001339 23 Atom 0.008811 -0.004926 -0.003885 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001868 -0.007580 0.003465 2 Atom -0.004417 -0.003825 0.003792 3 Atom -0.002524 -0.002736 0.003321 4 Atom 0.000319 0.000487 0.007941 5 Atom -0.007315 -0.004374 0.005778 6 Atom 0.001295 0.003764 0.000632 7 Atom -0.004445 0.003925 -0.001981 8 Atom -0.003819 -0.004406 0.001605 9 Atom -0.002068 -0.000980 0.000876 10 Atom -0.001126 -0.002226 0.000384 11 Atom -0.000268 0.000126 0.000113 12 Atom -0.000083 -0.000043 0.000038 13 Atom -0.000799 0.000412 -0.000152 14 Atom -0.000484 -0.000308 0.000139 15 Atom -0.005628 0.000673 -0.000395 16 Atom -0.002670 -0.000320 0.000869 17 Atom -0.003545 0.001411 -0.003769 18 Atom 0.000347 0.000076 0.001740 19 Atom 0.527873 1.075380 0.533540 20 Atom 1.031331 1.987793 0.952919 21 Atom -0.001206 -0.002661 -0.001296 22 Atom 0.003099 -0.009861 -0.000790 23 Atom 0.012116 -0.012947 -0.007780 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0071 -3.791 -1.353 -1.264 0.8981 0.0736 0.4336 1 H(1) Bbb -0.0056 -2.986 -1.066 -0.996 0.0314 0.9726 -0.2302 Bcc 0.0127 6.777 2.418 2.261 -0.4386 0.2203 0.8712 Baa -0.0127 -1.711 -0.610 -0.571 0.8471 0.5296 0.0432 2 C(13) Bbb -0.0044 -0.597 -0.213 -0.199 -0.5040 0.8266 -0.2502 Bcc 0.0172 2.308 0.823 0.770 -0.1682 0.1902 0.9672 Baa -0.0033 -1.780 -0.635 -0.594 0.7946 0.6062 0.0331 3 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.4020 -0.5663 0.7195 Bcc 0.0060 3.187 1.137 1.063 -0.4550 0.5584 0.6937 Baa -0.0058 -3.094 -1.104 -1.032 0.9963 0.0444 -0.0733 4 H(1) Bbb -0.0055 -2.941 -1.049 -0.981 -0.0786 0.8135 -0.5762 Bcc 0.0113 6.035 2.153 2.013 0.0340 0.5798 0.8140 Baa -0.0083 -1.110 -0.396 -0.370 0.0297 -0.4785 0.8776 5 C(13) Bbb -0.0044 -0.597 -0.213 -0.199 0.7479 0.5931 0.2981 Bcc 0.0127 1.706 0.609 0.569 0.6631 -0.6475 -0.3755 Baa -0.0147 -1.979 -0.706 -0.660 -0.0874 -0.1453 0.9855 6 C(13) Bbb -0.0112 -1.504 -0.537 -0.502 -0.0493 0.9887 0.1414 Bcc 0.0260 3.483 1.243 1.162 0.9950 0.0362 0.0936 Baa -0.0049 -2.634 -0.940 -0.879 0.3143 0.9218 0.2271 7 H(1) Bbb -0.0040 -2.127 -0.759 -0.710 -0.4213 -0.0789 0.9035 Bcc 0.0089 4.762 1.699 1.588 0.8507 -0.3797 0.3636 Baa -0.0045 -0.609 -0.217 -0.203 0.4617 0.8292 0.3150 8 C(13) Bbb -0.0043 -0.571 -0.204 -0.190 0.2185 -0.4505 0.8656 Bcc 0.0088 1.180 0.421 0.394 0.8597 -0.3308 -0.3892 Baa -0.0018 -0.956 -0.341 -0.319 0.1167 -0.2858 0.9512 9 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 0.6593 0.7385 0.1410 Bcc 0.0032 1.702 0.607 0.568 0.7428 -0.6107 -0.2746 Baa -0.0021 -1.115 -0.398 -0.372 0.4196 0.8431 0.3363 10 H(1) Bbb -0.0015 -0.799 -0.285 -0.267 0.3521 -0.4926 0.7958 Bcc 0.0036 1.914 0.683 0.639 0.8366 -0.2155 -0.5036 Baa -0.0015 -0.205 -0.073 -0.068 -0.0513 -0.3711 0.9272 11 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 0.0521 0.9261 0.3736 Bcc 0.0027 0.364 0.130 0.121 0.9973 -0.0675 0.0281 Baa -0.0011 -0.610 -0.218 -0.203 0.0080 -0.1977 0.9802 12 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.0295 0.9799 0.1974 Bcc 0.0021 1.119 0.399 0.373 0.9995 -0.0273 -0.0137 Baa -0.0009 -0.506 -0.181 -0.169 0.2836 0.9443 0.1670 13 H(1) Bbb -0.0009 -0.458 -0.163 -0.153 -0.2092 -0.1090 0.9718 Bcc 0.0018 0.964 0.344 0.322 0.9358 -0.3106 0.1667 Baa -0.0007 -0.379 -0.135 -0.126 0.1055 0.7867 -0.6083 14 H(1) Bbb -0.0006 -0.321 -0.114 -0.107 0.2953 0.5593 0.7746 Bcc 0.0013 0.700 0.250 0.233 0.9496 -0.2613 -0.1733 Baa -0.0058 -0.785 -0.280 -0.262 0.8678 0.3443 -0.3583 15 C(13) Bbb -0.0044 -0.596 -0.213 -0.199 0.3162 0.1736 0.9327 Bcc 0.0103 1.380 0.493 0.460 -0.3833 0.9227 -0.0418 Baa -0.0024 -1.298 -0.463 -0.433 0.7594 0.4274 -0.4906 16 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.4976 0.1044 0.8611 Bcc 0.0047 2.499 0.892 0.834 -0.4193 0.8980 0.1334 Baa -0.0047 -2.524 -0.901 -0.842 -0.6315 0.0594 0.7731 17 H(1) Bbb -0.0043 -2.313 -0.825 -0.772 0.7175 0.4226 0.5537 Bcc 0.0091 4.837 1.726 1.613 -0.2938 0.9044 -0.3095 Baa -0.0045 -2.413 -0.861 -0.805 -0.2001 -0.1231 0.9720 18 H(1) Bbb -0.0044 -2.331 -0.832 -0.777 0.9794 -0.0522 0.1950 Bcc 0.0089 4.744 1.693 1.582 0.0267 0.9910 0.1310 Baa -0.8671 62.742 22.388 20.929 0.0922 0.8461 -0.5250 19 O(17) Bbb -0.7637 55.260 19.718 18.433 0.7072 -0.4268 -0.5636 Bcc 1.6308 -118.002 -42.106 -39.361 0.7009 0.3193 0.6377 Baa -1.5186 109.884 39.209 36.653 -0.2215 0.9438 -0.2453 20 O(17) Bbb -1.4798 107.075 38.207 35.716 -0.6850 0.0284 0.7280 Bcc 2.9984 -216.959 -77.416 -72.370 0.6940 0.3292 0.6403 Baa -0.0196 1.418 0.506 0.473 0.0496 0.6765 0.7347 21 O(17) Bbb -0.0169 1.221 0.436 0.407 -0.0172 0.7361 -0.6766 Bcc 0.0365 -2.639 -0.942 -0.880 0.9986 -0.0209 -0.0481 Baa -0.0085 0.613 0.219 0.205 0.5694 -0.3380 0.7494 22 O(17) Bbb -0.0051 0.369 0.132 0.123 0.0660 0.9274 0.3681 Bcc 0.0136 -0.982 -0.350 -0.328 0.8194 0.1601 -0.5504 Baa -0.0122 -6.511 -2.323 -2.172 -0.0058 0.7348 0.6783 23 H(1) Bbb -0.0118 -6.315 -2.254 -2.107 0.6515 -0.5118 0.5600 Bcc 0.0240 12.826 4.577 4.278 0.7586 0.4451 -0.4758 --------------------------------------------------------------------------------- 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 0.000068780 0.002795163 -0.001848199 2 6 -0.000503830 0.000357907 -0.001421262 3 1 0.001728578 -0.002012734 -0.002352191 4 1 -0.003531755 -0.000918214 -0.001231692 5 6 0.003234264 -0.002870022 -0.002072553 6 6 -0.000284789 -0.004954058 -0.000016205 7 1 0.000382631 -0.000391780 0.003161917 8 6 0.000722457 -0.000214948 -0.001144662 9 1 0.000081050 -0.003718182 -0.000777645 10 1 0.000208398 0.001296575 -0.003197141 11 6 0.000800344 0.000347911 0.000386086 12 1 0.000982411 0.003608606 0.000721716 13 1 0.000953778 -0.001809992 0.003586216 14 1 0.003353740 -0.001346850 -0.002331999 15 6 -0.000592736 -0.000868345 0.000436842 16 1 0.002199548 -0.002809313 -0.001010542 17 1 -0.000118285 -0.000772039 0.003830260 18 1 -0.003437594 -0.001715616 -0.000725140 19 8 -0.002699763 -0.014983570 0.010106008 20 8 -0.003775739 0.020505205 -0.005800502 21 8 0.001330958 0.000294751 0.015809389 22 8 0.009205864 0.006242152 -0.014532805 23 1 -0.010308310 0.003937391 0.000424105 ------------------------------------------------------------------- Cartesian Forces: Max 0.020505205 RMS 0.005014101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021606545 RMS 0.003744476 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 0.00287 0.00327 0.00344 0.00384 Eigenvalues --- 0.00458 0.00554 0.01332 0.03370 0.03518 Eigenvalues --- 0.03664 0.04618 0.04806 0.05427 0.05469 Eigenvalues --- 0.05546 0.05547 0.05619 0.05709 0.05806 Eigenvalues --- 0.07513 0.07712 0.08263 0.12157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16432 Eigenvalues --- 0.16537 0.18142 0.20896 0.21919 0.25000 Eigenvalues --- 0.25000 0.26340 0.28856 0.29132 0.29248 Eigenvalues --- 0.29525 0.33097 0.33775 0.33933 0.33952 Eigenvalues --- 0.34131 0.34216 0.34228 0.34256 0.34274 Eigenvalues --- 0.34309 0.34319 0.34335 0.34872 0.37470 Eigenvalues --- 0.41390 0.51425 0.61813 RFO step: Lambda=-4.56586037D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05605265 RMS(Int)= 0.00350267 Iteration 2 RMS(Cart)= 0.00342693 RMS(Int)= 0.00003174 Iteration 3 RMS(Cart)= 0.00001573 RMS(Int)= 0.00003042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 -0.00324 0.00000 -0.00917 -0.00917 2.04966 R2 2.06812 -0.00347 0.00000 -0.00998 -0.00998 2.05814 R3 2.06968 -0.00381 0.00000 -0.01100 -0.01100 2.05867 R4 2.88921 -0.00714 0.00000 -0.02382 -0.02382 2.86539 R5 2.95918 -0.00835 0.00000 -0.03117 -0.03117 2.92801 R6 2.89490 -0.00688 0.00000 -0.02316 -0.02316 2.87173 R7 2.82182 -0.00950 0.00000 -0.02831 -0.02831 2.79351 R8 2.07711 -0.00313 0.00000 -0.00915 -0.00915 2.06797 R9 2.90304 -0.00754 0.00000 -0.02573 -0.02573 2.87731 R10 2.69707 -0.01061 0.00000 -0.02535 -0.02535 2.67172 R11 2.07443 -0.00377 0.00000 -0.01095 -0.01095 2.06348 R12 2.06900 -0.00342 0.00000 -0.00986 -0.00986 2.05914 R13 2.89729 -0.00655 0.00000 -0.02215 -0.02215 2.87514 R14 2.06768 -0.00377 0.00000 -0.01084 -0.01084 2.05684 R15 2.07411 -0.00409 0.00000 -0.01188 -0.01188 2.06223 R16 2.07109 -0.00429 0.00000 -0.01241 -0.01241 2.05868 R17 2.06795 -0.00364 0.00000 -0.01047 -0.01047 2.05749 R18 2.06948 -0.00385 0.00000 -0.01110 -0.01110 2.05837 R19 2.06871 -0.00386 0.00000 -0.01111 -0.01111 2.05760 R20 2.49533 -0.02161 0.00000 -0.03470 -0.03470 2.46064 R21 2.75143 -0.01736 0.00000 -0.04576 -0.04576 2.70567 R22 1.85154 -0.01097 0.00000 -0.02115 -0.02115 1.83039 A1 1.88626 0.00074 0.00000 0.00308 0.00305 1.88931 A2 1.90321 0.00077 0.00000 0.00545 0.00545 1.90866 A3 1.96513 -0.00093 0.00000 -0.00601 -0.00602 1.95911 A4 1.88565 0.00064 0.00000 0.00460 0.00459 1.89024 A5 1.90937 -0.00079 0.00000 -0.00526 -0.00527 1.90409 A6 1.91245 -0.00035 0.00000 -0.00135 -0.00135 1.91110 A7 2.02688 -0.00096 0.00000 -0.01011 -0.01013 2.01675 A8 1.94006 0.00061 0.00000 0.00109 0.00102 1.94109 A9 1.90696 0.00005 0.00000 0.00307 0.00307 1.91004 A10 1.91965 -0.00025 0.00000 -0.00423 -0.00427 1.91538 A11 1.88103 0.00059 0.00000 0.00598 0.00600 1.88703 A12 1.77071 0.00012 0.00000 0.00684 0.00684 1.77756 A13 1.86128 0.00069 0.00000 0.00695 0.00701 1.86828 A14 1.98510 -0.00203 0.00000 -0.01559 -0.01568 1.96942 A15 1.99654 0.00006 0.00000 -0.00567 -0.00581 1.99072 A16 1.90720 0.00046 0.00000 0.00612 0.00614 1.91335 A17 1.73736 0.00028 0.00000 0.01496 0.01496 1.75232 A18 1.95516 0.00090 0.00000 -0.00110 -0.00130 1.95386 A19 1.90287 0.00004 0.00000 -0.00178 -0.00177 1.90110 A20 1.89680 0.00009 0.00000 -0.00249 -0.00249 1.89431 A21 1.96293 -0.00118 0.00000 -0.00620 -0.00621 1.95672 A22 1.86721 -0.00009 0.00000 0.00264 0.00263 1.86984 A23 1.91401 0.00068 0.00000 0.00528 0.00527 1.91928 A24 1.91745 0.00051 0.00000 0.00290 0.00287 1.92032 A25 1.93587 -0.00058 0.00000 -0.00398 -0.00398 1.93189 A26 1.94407 -0.00065 0.00000 -0.00413 -0.00413 1.93993 A27 1.92888 -0.00011 0.00000 -0.00006 -0.00006 1.92882 A28 1.88440 0.00052 0.00000 0.00198 0.00197 1.88637 A29 1.88771 0.00040 0.00000 0.00283 0.00283 1.89054 A30 1.88081 0.00049 0.00000 0.00380 0.00380 1.88461 A31 1.92733 -0.00079 0.00000 -0.00534 -0.00535 1.92198 A32 1.93659 -0.00061 0.00000 -0.00347 -0.00348 1.93311 A33 1.92680 -0.00055 0.00000 -0.00305 -0.00306 1.92375 A34 1.89205 0.00066 0.00000 0.00343 0.00342 1.89546 A35 1.88779 0.00064 0.00000 0.00343 0.00342 1.89121 A36 1.89199 0.00073 0.00000 0.00548 0.00548 1.89748 A37 2.00402 -0.00298 0.00000 -0.01171 -0.01171 1.99231 A38 1.92730 -0.00452 0.00000 -0.01775 -0.01775 1.90956 A39 1.72436 -0.00096 0.00000 -0.00582 -0.00582 1.71854 D1 0.92742 0.00011 0.00000 -0.00004 -0.00004 0.92739 D2 3.13937 -0.00051 0.00000 -0.01356 -0.01356 3.12582 D3 -1.20388 -0.00002 0.00000 -0.00313 -0.00313 -1.20701 D4 -1.17021 0.00032 0.00000 0.00358 0.00357 -1.16664 D5 1.04174 -0.00029 0.00000 -0.00994 -0.00995 1.03179 D6 2.98166 0.00020 0.00000 0.00049 0.00048 2.98215 D7 3.04872 0.00022 0.00000 0.00191 0.00191 3.05063 D8 -1.02251 -0.00040 0.00000 -0.01161 -0.01161 -1.03413 D9 0.91741 0.00009 0.00000 -0.00118 -0.00118 0.91623 D10 2.90896 -0.00022 0.00000 0.00545 0.00547 2.91442 D11 0.80549 -0.00005 0.00000 0.00248 0.00256 0.80805 D12 -1.47183 0.00054 0.00000 0.02471 0.02469 -1.44714 D13 0.68685 -0.00005 0.00000 0.01612 0.01609 0.70294 D14 -1.41662 0.00013 0.00000 0.01315 0.01318 -1.40344 D15 2.58925 0.00072 0.00000 0.03537 0.03531 2.62456 D16 -1.22929 -0.00036 0.00000 0.00715 0.00714 -1.22215 D17 2.95043 -0.00019 0.00000 0.00418 0.00423 2.95466 D18 0.67311 0.00040 0.00000 0.02641 0.02636 0.69947 D19 -1.20006 0.00045 0.00000 0.00724 0.00725 -1.19281 D20 2.98471 0.00053 0.00000 0.00874 0.00874 2.99345 D21 0.88671 0.00038 0.00000 0.00614 0.00615 0.89286 D22 1.06955 -0.00055 0.00000 -0.00885 -0.00885 1.06070 D23 -1.02887 -0.00046 0.00000 -0.00735 -0.00736 -1.03623 D24 -3.12687 -0.00062 0.00000 -0.00995 -0.00995 -3.13682 D25 3.05748 0.00007 0.00000 -0.00037 -0.00038 3.05711 D26 0.95907 0.00016 0.00000 0.00113 0.00112 0.96018 D27 -1.13893 0.00001 0.00000 -0.00147 -0.00148 -1.14041 D28 0.87479 -0.00079 0.00000 -0.03410 -0.03409 0.84070 D29 -1.34196 -0.00002 0.00000 -0.02755 -0.02755 -1.36950 D30 2.92460 -0.00002 0.00000 -0.02818 -0.02820 2.89640 D31 0.82551 0.00026 0.00000 0.01246 0.01243 0.83794 D32 -1.20393 0.00030 0.00000 0.01166 0.01164 -1.19229 D33 2.95232 0.00037 0.00000 0.01380 0.01378 2.96610 D34 -1.25193 0.00036 0.00000 0.00942 0.00943 -1.24251 D35 3.00181 0.00040 0.00000 0.00862 0.00864 3.01045 D36 0.87488 0.00047 0.00000 0.01076 0.01077 0.88565 D37 3.12319 -0.00069 0.00000 -0.01126 -0.01125 3.11194 D38 1.09375 -0.00065 0.00000 -0.01206 -0.01204 1.08172 D39 -1.03318 -0.00058 0.00000 -0.00992 -0.00990 -1.04308 D40 1.21490 -0.00083 0.00000 -0.00508 -0.00510 1.20980 D41 -3.09127 0.00016 0.00000 0.00932 0.00930 -3.08197 D42 -1.07700 0.00117 0.00000 0.02379 0.02382 -1.05318 D43 1.03437 -0.00009 0.00000 -0.00149 -0.00149 1.03288 D44 -1.06507 0.00008 0.00000 0.00145 0.00145 -1.06362 D45 3.12790 -0.00004 0.00000 -0.00058 -0.00058 3.12732 D46 -3.12834 -0.00036 0.00000 -0.00422 -0.00422 -3.13257 D47 1.05540 -0.00018 0.00000 -0.00127 -0.00128 1.05412 D48 -1.03481 -0.00030 0.00000 -0.00331 -0.00332 -1.03813 D49 -1.08080 0.00023 0.00000 0.00382 0.00384 -1.07696 D50 3.10295 0.00041 0.00000 0.00677 0.00678 3.10972 D51 1.01274 0.00029 0.00000 0.00474 0.00474 1.01748 D52 -1.73270 0.00203 0.00000 0.20130 0.20130 -1.53140 Item Value Threshold Converged? Maximum Force 0.021607 0.000450 NO RMS Force 0.003744 0.000300 NO Maximum Displacement 0.426391 0.001800 NO RMS Displacement 0.056590 0.001200 NO Predicted change in Energy=-2.420396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.892678 -0.502577 1.864717 2 6 0 1.072373 0.506352 1.509473 3 1 0 0.410217 1.181275 2.050038 4 1 0 2.101543 0.788427 1.728659 5 6 0 0.815417 0.645432 0.021593 6 6 0 -0.572750 0.158853 -0.465219 7 1 0 -0.702999 0.530504 -1.486224 8 6 0 -1.714281 0.657775 0.410173 9 1 0 -1.590872 1.729977 0.576000 10 1 0 -1.642569 0.172140 1.382980 11 6 0 -3.075354 0.381413 -0.211067 12 1 0 -3.214518 -0.685846 -0.373165 13 1 0 -3.179029 0.886432 -1.172896 14 1 0 -3.872120 0.735310 0.442180 15 6 0 1.052659 2.071595 -0.446515 16 1 0 0.292771 2.732772 -0.033178 17 1 0 1.012708 2.132911 -1.533298 18 1 0 2.028730 2.419890 -0.112547 19 8 0 1.851394 -0.096299 -0.727973 20 8 0 2.057234 -1.307247 -0.295848 21 8 0 -0.648957 -1.235006 -0.689309 22 8 0 -0.577797 -1.923054 0.564290 23 1 0 0.385554 -1.998424 0.631092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084633 0.000000 3 H 1.761383 1.089120 0.000000 4 H 1.773854 1.089403 1.765842 0.000000 5 C 2.172786 1.516297 2.136798 2.142111 0.000000 6 C 2.830825 2.593567 2.887575 3.515864 1.549435 7 H 3.852563 3.482345 3.764027 4.274043 2.142966 8 C 3.202866 2.999472 2.734356 4.039306 2.559398 9 H 3.579541 3.075956 2.545235 3.981089 2.697005 10 H 2.667356 2.738359 2.382698 3.810207 2.849399 11 C 4.564602 4.492160 4.231025 5.543325 3.906652 12 H 4.680893 4.831469 4.743075 5.903528 4.262453 13 H 5.266425 5.041228 4.832900 6.026032 4.176180 14 H 5.124381 5.063551 4.595923 6.110851 4.707226 15 C 3.463200 2.505247 2.727303 2.734604 1.519656 16 H 3.798602 2.818598 2.600140 3.186879 2.152475 17 H 4.301943 3.450755 3.756183 3.692365 2.160834 18 H 3.706886 2.684622 2.971620 2.461100 2.153793 19 O 2.793965 2.444631 3.380315 2.623042 1.478263 20 O 2.582969 2.741948 3.795865 2.914179 2.335772 21 O 3.071830 3.290889 3.803195 4.184029 2.487130 22 O 2.423048 3.085198 3.580570 3.985818 2.971983 23 H 2.004136 2.741747 3.482025 3.451928 2.747042 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.522606 2.152954 0.000000 9 H 2.142228 2.545549 1.091946 0.000000 10 H 2.135540 3.040320 1.089651 1.755205 0.000000 11 C 2.525303 2.697466 1.521457 2.154480 2.153521 12 H 2.775055 3.004353 2.160936 3.061591 2.508229 13 H 2.796939 2.521028 2.168842 2.508475 3.066500 14 H 3.470090 3.715376 2.159469 2.492261 2.484586 15 C 2.510157 2.557008 3.223160 2.854908 3.770841 16 H 2.749699 2.820086 2.920691 2.219191 3.508259 17 H 2.747976 2.348099 3.659177 3.374926 4.404520 18 H 3.464731 3.594316 4.169942 3.748546 4.557128 19 O 2.451655 2.737289 3.818120 4.109115 4.090961 20 O 3.015783 3.523238 4.310928 4.826337 4.323840 21 O 1.413813 1.937788 2.434420 3.358473 2.694756 22 O 2.322553 3.200036 2.824187 3.790923 2.488741 23 H 2.602707 3.473248 3.393156 4.220221 3.064305 11 12 13 14 15 11 C 0.000000 12 H 1.088433 0.000000 13 H 1.091287 1.764338 0.000000 14 H 1.089409 1.765478 1.763996 0.000000 15 C 4.466838 5.081109 4.454147 5.179662 0.000000 16 H 4.111545 4.909544 4.094060 4.643506 1.088776 17 H 4.639858 5.211596 4.387967 5.451362 1.089244 18 H 5.496977 6.099604 5.531418 6.161620 1.088833 19 O 4.976770 5.112428 5.144791 5.900800 2.327436 20 O 5.403907 5.308812 5.744553 6.314584 3.528235 21 O 2.954476 2.642656 3.337008 3.943501 3.726669 22 O 3.485619 3.059707 4.204454 4.234900 4.431404 23 H 4.283776 3.961301 4.927780 5.063277 4.262783 16 17 18 19 20 16 H 0.000000 17 H 1.768758 0.000000 18 H 1.765714 1.770082 0.000000 19 O 3.303890 2.514223 2.596421 0.000000 20 O 4.416342 3.802236 3.731751 1.302112 0.000000 21 O 4.130451 3.849196 4.567376 2.747709 2.735598 22 O 4.774052 4.835332 5.110113 3.302718 2.839444 23 H 4.778502 4.705936 4.772266 2.759316 2.032599 21 22 23 21 O 0.000000 22 O 1.431777 0.000000 23 H 1.842954 0.968600 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 0.889136 -0.511738 1.869257 2 6 0 1.064435 0.500592 1.521568 3 1 0 0.395853 1.167956 2.063606 4 1 0 2.090914 0.787268 1.747307 5 6 0 0.813366 0.648108 0.033496 6 6 0 -0.569679 0.156606 -0.462855 7 1 0 -0.697530 0.534308 -1.481940 8 6 0 -1.718087 0.642904 0.410645 9 1 0 -1.601796 1.714682 0.584177 10 1 0 -1.647876 0.151199 1.380509 11 6 0 -3.074680 0.362671 -0.218605 12 1 0 -3.206772 -0.704284 -0.388446 13 1 0 -3.177017 0.873496 -1.177506 14 1 0 -3.876470 0.707472 0.433358 15 6 0 1.044242 2.078750 -0.424009 16 1 0 0.278586 2.732644 -0.009731 17 1 0 1.008825 2.147102 -1.510529 18 1 0 2.016712 2.430562 -0.083292 19 8 0 1.857097 -0.082454 -0.716280 20 8 0 2.068175 -1.295031 -0.291309 21 8 0 -0.636597 -1.236148 -0.696578 22 8 0 -0.567002 -1.932140 0.552716 23 1 0 0.396468 -2.002262 0.623393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7823487 1.1193588 0.8695041 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 625.7496677534 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 = 625.7328058781 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003408 0.001720 -0.002660 Ang= -0.53 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) = -537.180942696 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000690620 0.002077697 0.001833088 2 6 0.000633912 0.000743751 0.001194570 3 1 0.000477761 -0.000414983 0.000095210 4 1 -0.000084946 -0.000196393 0.000284009 5 6 0.002979181 0.000785085 -0.003050078 6 6 -0.000941892 -0.001562179 -0.002071104 7 1 -0.000003904 0.000654168 0.000274731 8 6 -0.001013371 0.001239154 -0.000066835 9 1 -0.000416248 -0.000232017 0.000114994 10 1 -0.000338849 0.000298584 -0.000387828 11 6 -0.000347020 0.000369289 0.000475453 12 1 -0.000138677 0.000019801 -0.000015513 13 1 -0.000096274 -0.000090723 -0.000030425 14 1 -0.000225974 -0.000176946 -0.000259158 15 6 -0.000228433 0.001161635 0.000521148 16 1 0.000459473 0.000191690 -0.000291936 17 1 0.000037696 0.000081171 0.000080281 18 1 -0.000029047 0.000232152 -0.000083641 19 8 -0.001164793 -0.003924103 0.003009904 20 8 -0.001015850 0.003659882 -0.001315858 21 8 -0.001122173 -0.001036383 0.004968828 22 8 0.001540652 0.001452372 -0.005513535 23 1 0.000348155 -0.005332704 0.000233697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513535 RMS 0.001598882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017038644 RMS 0.002306593 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= -1.08D-03 DEPred=-2.42D-03 R= 4.44D-01 Trust test= 4.44D-01 RLast= 2.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00287 0.00327 0.00344 0.00383 Eigenvalues --- 0.00458 0.00932 0.01370 0.03555 0.03676 Eigenvalues --- 0.03864 0.04715 0.04822 0.05476 0.05508 Eigenvalues --- 0.05563 0.05584 0.05665 0.05727 0.05854 Eigenvalues --- 0.07413 0.07598 0.08212 0.12109 0.15364 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16166 0.16438 Eigenvalues --- 0.16472 0.17701 0.19605 0.21637 0.22034 Eigenvalues --- 0.25100 0.26858 0.28949 0.29176 0.29375 Eigenvalues --- 0.30807 0.33306 0.33800 0.33938 0.34013 Eigenvalues --- 0.34156 0.34220 0.34234 0.34258 0.34290 Eigenvalues --- 0.34313 0.34325 0.34732 0.35523 0.36572 Eigenvalues --- 0.44450 0.51026 0.57848 RFO step: Lambda=-4.52298284D-03 EMin= 2.35024874D-03 Quartic linear search produced a step of -0.34482. Iteration 1 RMS(Cart)= 0.10879382 RMS(Int)= 0.01777435 Iteration 2 RMS(Cart)= 0.02945575 RMS(Int)= 0.00275314 Iteration 3 RMS(Cart)= 0.00266531 RMS(Int)= 0.00003722 Iteration 4 RMS(Cart)= 0.00001096 RMS(Int)= 0.00003660 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 -0.00145 0.00316 -0.01662 -0.01346 2.03620 R2 2.05814 -0.00050 0.00344 -0.01600 -0.01256 2.04558 R3 2.05867 -0.00007 0.00379 -0.01669 -0.01290 2.04578 R4 2.86539 0.00343 0.00822 -0.02786 -0.01965 2.84574 R5 2.92801 0.00457 0.01075 -0.03500 -0.02425 2.90376 R6 2.87173 0.00153 0.00799 -0.03123 -0.02325 2.84849 R7 2.79351 -0.00225 0.00976 -0.04721 -0.03745 2.75606 R8 2.06797 -0.00003 0.00315 -0.01382 -0.01066 2.05730 R9 2.87731 0.00230 0.00887 -0.03322 -0.02435 2.85296 R10 2.67172 0.00485 0.00874 -0.03011 -0.02137 2.65035 R11 2.06348 -0.00026 0.00378 -0.01698 -0.01320 2.05028 R12 2.05914 -0.00050 0.00340 -0.01583 -0.01243 2.04671 R13 2.87514 0.00063 0.00764 -0.03180 -0.02416 2.85097 R14 2.05684 0.00000 0.00374 -0.01630 -0.01256 2.04428 R15 2.06223 0.00000 0.00410 -0.01787 -0.01377 2.04846 R16 2.05868 -0.00005 0.00428 -0.01875 -0.01447 2.04421 R17 2.05749 -0.00032 0.00361 -0.01637 -0.01276 2.04473 R18 2.05837 -0.00008 0.00383 -0.01685 -0.01302 2.04535 R19 2.05760 0.00002 0.00383 -0.01666 -0.01283 2.04477 R20 2.46064 -0.00400 0.01196 -0.05672 -0.04475 2.41588 R21 2.70567 -0.00266 0.01578 -0.07369 -0.05791 2.64775 R22 1.83039 0.00078 0.00729 -0.03081 -0.02352 1.80687 A1 1.88931 -0.00151 -0.00105 -0.00069 -0.00171 1.88760 A2 1.90866 -0.00145 -0.00188 0.00335 0.00146 1.91012 A3 1.95911 0.00351 0.00208 0.00700 0.00909 1.96821 A4 1.89024 -0.00028 -0.00158 0.00306 0.00145 1.89169 A5 1.90409 -0.00013 0.00182 -0.00911 -0.00729 1.89680 A6 1.91110 -0.00026 0.00047 -0.00368 -0.00323 1.90787 A7 2.01675 0.00325 0.00349 -0.00014 0.00325 2.02000 A8 1.94109 -0.00283 -0.00035 -0.01132 -0.01167 1.92942 A9 1.91004 -0.00008 -0.00106 0.00588 0.00484 1.91488 A10 1.91538 -0.00036 0.00147 -0.00910 -0.00765 1.90773 A11 1.88703 -0.00177 -0.00207 0.00310 0.00103 1.88806 A12 1.77756 0.00159 -0.00236 0.01394 0.01162 1.78917 A13 1.86828 -0.00079 -0.00242 -0.00421 -0.00675 1.86154 A14 1.96942 -0.00097 0.00541 -0.01738 -0.01210 1.95733 A15 1.99072 0.00345 0.00200 0.01645 0.01853 2.00926 A16 1.91335 0.00009 -0.00212 -0.00381 -0.00604 1.90730 A17 1.75232 -0.00176 -0.00516 0.00081 -0.00428 1.74804 A18 1.95386 -0.00024 0.00045 0.00885 0.00938 1.96324 A19 1.90110 0.00014 0.00061 -0.00083 -0.00022 1.90088 A20 1.89431 0.00007 0.00086 -0.00243 -0.00158 1.89273 A21 1.95672 0.00039 0.00214 -0.00779 -0.00565 1.95107 A22 1.86984 0.00002 -0.00091 0.00303 0.00212 1.87196 A23 1.91928 -0.00034 -0.00182 0.00591 0.00410 1.92338 A24 1.92032 -0.00029 -0.00099 0.00246 0.00146 1.92179 A25 1.93189 0.00006 0.00137 -0.00588 -0.00451 1.92738 A26 1.93993 0.00006 0.00143 -0.00592 -0.00450 1.93543 A27 1.92882 0.00051 0.00002 0.00221 0.00223 1.93106 A28 1.88637 -0.00013 -0.00068 0.00207 0.00138 1.88775 A29 1.89054 -0.00029 -0.00097 0.00300 0.00203 1.89257 A30 1.88461 -0.00024 -0.00131 0.00498 0.00368 1.88828 A31 1.92198 0.00064 0.00185 -0.00508 -0.00323 1.91874 A32 1.93311 -0.00004 0.00120 -0.00552 -0.00432 1.92879 A33 1.92375 0.00021 0.00105 -0.00382 -0.00277 1.92098 A34 1.89546 -0.00027 -0.00118 0.00420 0.00302 1.89848 A35 1.89121 -0.00040 -0.00118 0.00364 0.00246 1.89366 A36 1.89748 -0.00016 -0.00189 0.00703 0.00514 1.90262 A37 1.99231 -0.00066 0.00404 -0.01938 -0.01535 1.97696 A38 1.90956 0.01704 0.00612 0.01973 0.02585 1.93541 A39 1.71854 0.00494 0.00201 0.01211 0.01412 1.73266 D1 0.92739 -0.00002 0.00001 -0.00288 -0.00287 0.92452 D2 3.12582 -0.00030 0.00467 -0.02546 -0.02079 3.10503 D3 -1.20701 0.00005 0.00108 -0.01152 -0.01046 -1.21747 D4 -1.16664 -0.00027 -0.00123 -0.00035 -0.00156 -1.16820 D5 1.03179 -0.00055 0.00343 -0.02292 -0.01948 1.01231 D6 2.98215 -0.00020 -0.00017 -0.00898 -0.00915 2.97300 D7 3.05063 0.00030 -0.00066 0.00347 0.00282 3.05345 D8 -1.03413 0.00002 0.00400 -0.01910 -0.01510 -1.04922 D9 0.91623 0.00036 0.00041 -0.00516 -0.00477 0.91146 D10 2.91442 -0.00205 -0.00188 -0.12653 -0.12840 2.78602 D11 0.80805 -0.00105 -0.00088 -0.10843 -0.10939 0.69866 D12 -1.44714 -0.00295 -0.00851 -0.11998 -0.12850 -1.57564 D13 0.70294 -0.00048 -0.00555 -0.10306 -0.10855 0.59439 D14 -1.40344 0.00053 -0.00454 -0.08496 -0.08954 -1.49298 D15 2.62456 -0.00137 -0.01218 -0.09651 -0.10865 2.51591 D16 -1.22215 -0.00127 -0.00246 -0.11650 -0.11892 -1.34107 D17 2.95466 -0.00026 -0.00146 -0.09840 -0.09990 2.85476 D18 0.69947 -0.00216 -0.00909 -0.10994 -0.11902 0.58045 D19 -1.19281 -0.00075 -0.00250 0.00817 0.00562 -1.18719 D20 2.99345 -0.00080 -0.00302 0.00979 0.00672 3.00017 D21 0.89286 -0.00071 -0.00212 0.00707 0.00490 0.89775 D22 1.06070 0.00107 0.00305 -0.00803 -0.00493 1.05577 D23 -1.03623 0.00102 0.00254 -0.00641 -0.00383 -1.04006 D24 -3.13682 0.00112 0.00343 -0.00913 -0.00565 3.14071 D25 3.05711 -0.00030 0.00013 -0.00127 -0.00114 3.05597 D26 0.96018 -0.00035 -0.00038 0.00034 -0.00004 0.96014 D27 -1.14041 -0.00026 0.00051 -0.00238 -0.00186 -1.14227 D28 0.84070 0.00197 0.01176 -0.01855 -0.00683 0.83386 D29 -1.36950 -0.00085 0.00950 -0.02443 -0.01491 -1.38442 D30 2.89640 -0.00049 0.00972 -0.02188 -0.01214 2.88426 D31 0.83794 -0.00170 -0.00429 -0.00692 -0.01116 0.82678 D32 -1.19229 -0.00184 -0.00401 -0.00873 -0.01270 -1.20499 D33 2.96610 -0.00177 -0.00475 -0.00514 -0.00984 2.95626 D34 -1.24251 -0.00014 -0.00325 0.01219 0.00890 -1.23360 D35 3.01045 -0.00028 -0.00298 0.01037 0.00736 3.01781 D36 0.88565 -0.00021 -0.00371 0.01397 0.01022 0.89587 D37 3.11194 0.00206 0.00388 0.00865 0.01252 3.12446 D38 1.08172 0.00192 0.00415 0.00684 0.01097 1.09269 D39 -1.04308 0.00199 0.00342 0.01043 0.01383 -1.02925 D40 1.20980 -0.00079 0.00176 -0.04531 -0.04344 1.16637 D41 -3.08197 -0.00133 -0.00321 -0.04317 -0.04636 -3.12834 D42 -1.05318 -0.00228 -0.00821 -0.04354 -0.05189 -1.10507 D43 1.03288 -0.00004 0.00051 -0.00198 -0.00146 1.03142 D44 -1.06362 0.00004 -0.00050 0.00324 0.00274 -1.06088 D45 3.12732 -0.00003 0.00020 -0.00060 -0.00040 3.12692 D46 -3.13257 0.00017 0.00146 -0.00415 -0.00269 -3.13526 D47 1.05412 0.00025 0.00044 0.00107 0.00150 1.05562 D48 -1.03813 0.00017 0.00114 -0.00278 -0.00164 -1.03976 D49 -1.07696 -0.00018 -0.00132 0.00461 0.00329 -1.07367 D50 3.10972 -0.00010 -0.00234 0.00983 0.00749 3.11721 D51 1.01748 -0.00018 -0.00164 0.00598 0.00435 1.02183 D52 -1.53140 -0.00824 -0.06941 -0.30917 -0.37859 -1.90998 Item Value Threshold Converged? Maximum Force 0.017039 0.000450 NO RMS Force 0.002307 0.000300 NO Maximum Displacement 0.715409 0.001800 NO RMS Displacement 0.126515 0.001200 NO Predicted change in Energy=-3.474997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.807793 -0.355261 1.956239 2 6 0 1.019814 0.612559 1.532680 3 1 0 0.363235 1.335907 1.998968 4 1 0 2.043119 0.886956 1.755229 5 6 0 0.805182 0.656430 0.042800 6 6 0 -0.568913 0.174518 -0.447882 7 1 0 -0.710017 0.594359 -1.442389 8 6 0 -1.689113 0.637436 0.452184 9 1 0 -1.561462 1.695238 0.656871 10 1 0 -1.607290 0.115126 1.397460 11 6 0 -3.042983 0.385712 -0.164059 12 1 0 -3.176730 -0.669011 -0.363878 13 1 0 -3.147669 0.922789 -1.099815 14 1 0 -3.831336 0.710430 0.501707 15 6 0 1.066079 2.042627 -0.488712 16 1 0 0.306409 2.724418 -0.129768 17 1 0 1.051120 2.042878 -1.570964 18 1 0 2.031359 2.394698 -0.149447 19 8 0 1.830713 -0.136438 -0.625559 20 8 0 1.995004 -1.292252 -0.104516 21 8 0 -0.649178 -1.194114 -0.743569 22 8 0 -0.509152 -1.965239 0.417863 23 1 0 0.356047 -2.337156 0.252514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077511 0.000000 3 H 1.749145 1.082476 0.000000 4 H 1.763388 1.082578 1.755840 0.000000 5 C 2.164434 1.505900 2.117451 2.125569 0.000000 6 C 2.820600 2.576540 2.864403 3.490556 1.536602 7 H 3.841380 3.441465 3.680313 4.229672 2.122608 8 C 3.079313 2.916569 2.663181 3.961027 2.527738 9 H 3.392090 2.932954 2.373774 3.853921 2.656540 10 H 2.523118 2.677199 2.394804 3.748227 2.819243 11 C 4.457935 4.408707 4.145345 5.459244 3.863218 12 H 4.621451 4.780202 4.704688 5.844524 4.216373 13 H 5.159318 4.939047 4.701018 5.924258 4.123293 14 H 4.977236 4.960457 4.497493 6.009301 4.659486 15 C 3.434293 2.476543 2.679925 2.706558 1.507354 16 H 3.753297 2.780761 2.542186 3.153671 2.134275 17 H 4.272170 3.417514 3.703702 3.658384 2.141718 18 H 3.673323 2.651188 2.918795 2.429242 2.135894 19 O 2.785665 2.424160 3.348050 2.600116 1.458444 20 O 2.556195 2.694385 3.740928 2.865295 2.287956 21 O 3.180472 3.351255 3.866200 4.221766 2.481542 22 O 2.587079 3.197748 3.762781 4.054338 2.956568 23 H 2.652294 3.283326 4.067130 3.936910 3.034347 6 7 8 9 10 6 C 0.000000 7 H 1.088678 0.000000 8 C 1.509722 2.133048 0.000000 9 H 2.125610 2.518687 1.084959 0.000000 10 H 2.118263 3.016538 1.083074 1.745659 0.000000 11 C 2.499236 2.668406 1.508670 2.140955 2.138405 12 H 2.742135 2.973880 2.141440 3.039851 2.486026 13 H 2.763133 2.483419 2.148840 2.489714 3.043266 14 H 3.439814 3.679078 2.144038 2.479163 2.470454 15 C 2.482881 2.482236 3.232790 2.887388 3.797342 16 H 2.714660 2.700601 2.945552 2.273094 3.578139 17 H 2.715988 2.283932 3.684735 3.451041 4.426614 18 H 3.432154 3.525345 4.158346 3.748034 4.563895 19 O 2.426204 2.767053 3.761593 4.062820 3.996968 20 O 2.973716 3.558981 4.195990 4.706724 4.148875 21 O 1.402507 1.921116 2.421955 3.337940 2.686279 22 O 2.309036 3.170556 2.857867 3.816224 2.548222 23 H 2.766697 3.550066 3.615348 4.483363 3.343543 11 12 13 14 15 11 C 0.000000 12 H 1.081784 0.000000 13 H 1.083998 1.753932 0.000000 14 H 1.081751 1.755165 1.754243 0.000000 15 C 4.442427 5.036863 4.402630 5.171107 0.000000 16 H 4.085236 4.868514 4.014662 4.644981 1.082025 17 H 4.635436 5.165861 4.371088 5.468982 1.082355 18 H 5.457581 6.046196 5.467362 6.134489 1.082045 19 O 4.923264 5.042478 5.111865 5.834956 2.313378 20 O 5.310407 5.215604 5.687188 6.190677 3.483092 21 O 2.926087 2.609294 3.294032 3.912049 3.671995 22 O 3.505125 3.067131 4.195929 4.266514 4.400707 23 H 4.375037 3.955143 4.973134 5.184984 4.498451 16 17 18 19 20 16 H 0.000000 17 H 1.759584 0.000000 18 H 1.756290 1.762201 0.000000 19 O 3.279300 2.500195 2.583330 0.000000 20 O 4.357251 3.763573 3.687403 1.278430 0.000000 21 O 4.079803 3.748828 4.518609 2.698603 2.722080 22 O 4.791443 4.738659 5.077902 3.147731 2.645107 23 H 5.076233 4.795091 5.035741 2.790844 1.976227 21 22 23 21 O 0.000000 22 O 1.401131 0.000000 23 H 1.819122 0.956155 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 0.837455 -0.304773 1.943357 2 6 0 1.041128 0.651499 1.490487 3 1 0 0.388994 1.385903 1.945598 4 1 0 2.066616 0.934276 1.691449 5 6 0 0.806214 0.653825 0.003025 6 6 0 -0.573108 0.155420 -0.455459 7 1 0 -0.728795 0.547385 -1.459125 8 6 0 -1.682245 0.640373 0.446702 9 1 0 -1.554663 1.703702 0.620455 10 1 0 -1.586226 0.144486 1.404786 11 6 0 -3.043662 0.368657 -0.143892 12 1 0 -3.177281 -0.691475 -0.312781 13 1 0 -3.162452 0.879515 -1.092556 14 1 0 -3.823789 0.709774 0.523363 15 6 0 1.056177 2.025454 -0.569922 16 1 0 0.299619 2.715122 -0.219558 17 1 0 1.026557 1.995862 -1.651467 18 1 0 2.025020 2.388955 -0.253646 19 8 0 1.824713 -0.154789 -0.657173 20 8 0 1.999140 -1.295433 -0.106818 21 8 0 -0.653710 -1.221018 -0.712265 22 8 0 -0.495900 -1.959538 0.467926 23 1 0 0.367972 -2.333875 0.301105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7887815 1.1594983 0.8854538 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 631.7844959808 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 = 631.7676855177 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.017167 -0.001771 0.000973 Ang= 1.98 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) = -537.176375867 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 -0.000698907 -0.005219855 0.001245690 2 6 -0.000231359 -0.000263016 0.003154995 3 1 -0.001183276 0.003014829 0.002688756 4 1 0.004256450 0.000941257 0.001834689 5 6 0.001784561 0.002226509 -0.000171306 6 6 0.000089508 0.001436498 -0.001966497 7 1 -0.001304101 0.001296412 -0.003323098 8 6 -0.002291832 -0.000543889 0.000708841 9 1 -0.000003558 0.004282760 0.001264017 10 1 -0.000120195 -0.001569101 0.004348428 11 6 -0.001833851 0.000099246 0.000370584 12 1 -0.001370874 -0.004290844 -0.001123861 13 1 -0.001302788 0.002195403 -0.004333608 14 1 -0.004388130 0.001305164 0.002545791 15 6 0.000469900 0.002684086 -0.000753537 16 1 -0.002826635 0.003546714 0.000841755 17 1 0.000384706 0.001028926 -0.004689460 18 1 0.004003985 0.002505950 0.000975682 19 8 0.001254017 0.010759280 -0.007913957 20 8 0.012189558 -0.017817128 0.002313531 21 8 -0.002873982 0.002198661 -0.014840047 22 8 -0.012384257 -0.007950103 0.012319833 23 1 0.008381059 -0.001867759 0.004502778 ------------------------------------------------------------------- Cartesian Forces: Max 0.017817128 RMS 0.004898872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025885315 RMS 0.005602331 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.57D-03 DEPred=-3.47D-03 R=-1.31D+00 Trust test=-1.31D+00 RLast= 5.32D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76196. Iteration 1 RMS(Cart)= 0.08449535 RMS(Int)= 0.01017363 Iteration 2 RMS(Cart)= 0.01791966 RMS(Int)= 0.00086633 Iteration 3 RMS(Cart)= 0.00086509 RMS(Int)= 0.00000622 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000614 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03620 0.00532 0.01025 0.00000 0.01025 2.04645 R2 2.04558 0.00389 0.00957 0.00000 0.00957 2.05515 R3 2.04578 0.00464 0.00983 0.00000 0.00983 2.05560 R4 2.84574 0.00918 0.01497 0.00000 0.01497 2.86071 R5 2.90376 0.01827 0.01848 0.00000 0.01848 2.92224 R6 2.84849 0.01061 0.01771 0.00000 0.01771 2.86620 R7 2.75606 0.01586 0.02854 0.00000 0.02854 2.78460 R8 2.05730 0.00371 0.00813 0.00000 0.00813 2.06543 R9 2.85296 0.01110 0.01855 0.00000 0.01855 2.87151 R10 2.65035 0.00741 0.01628 0.00000 0.01628 2.66663 R11 2.05028 0.00441 0.01006 0.00000 0.01006 2.06034 R12 2.04671 0.00454 0.00947 0.00000 0.00947 2.05618 R13 2.85097 0.00914 0.01841 0.00000 0.01841 2.86939 R14 2.04428 0.00456 0.00957 0.00000 0.00957 2.05385 R15 2.04846 0.00495 0.01050 0.00000 0.01050 2.05895 R16 2.04421 0.00516 0.01103 0.00000 0.01103 2.05524 R17 2.04473 0.00450 0.00972 0.00000 0.00972 2.05445 R18 2.04535 0.00468 0.00992 0.00000 0.00992 2.05527 R19 2.04477 0.00469 0.00977 0.00000 0.00977 2.05454 R20 2.41588 0.01862 0.03410 0.00000 0.03410 2.44998 R21 2.64775 0.01894 0.04413 0.00000 0.04413 2.69188 R22 1.80687 0.00753 0.01792 0.00000 0.01792 1.82479 A1 1.88760 0.00020 0.00130 0.00000 0.00130 1.88890 A2 1.91012 -0.00022 -0.00111 0.00000 -0.00111 1.90901 A3 1.96821 -0.00172 -0.00693 0.00000 -0.00693 1.96128 A4 1.89169 -0.00134 -0.00110 0.00000 -0.00110 1.89059 A5 1.89680 0.00197 0.00556 0.00000 0.00556 1.90236 A6 1.90787 0.00111 0.00246 0.00000 0.00246 1.91033 A7 2.02000 -0.00074 -0.00248 0.00000 -0.00246 2.01754 A8 1.92942 0.00266 0.00889 0.00000 0.00890 1.93831 A9 1.91488 -0.00034 -0.00369 0.00000 -0.00370 1.91119 A10 1.90773 -0.00248 0.00583 0.00000 0.00583 1.91356 A11 1.88806 0.00450 -0.00079 0.00000 -0.00079 1.88727 A12 1.78917 -0.00394 -0.00885 0.00000 -0.00886 1.78031 A13 1.86154 -0.00449 0.00514 0.00000 0.00516 1.86670 A14 1.95733 0.00653 0.00922 0.00000 0.00924 1.96657 A15 2.00926 0.00422 -0.01412 0.00000 -0.01413 1.99513 A16 1.90730 -0.00067 0.00461 0.00000 0.00463 1.91193 A17 1.74804 0.00278 0.00326 0.00000 0.00324 1.75129 A18 1.96324 -0.00897 -0.00714 0.00000 -0.00714 1.95609 A19 1.90088 -0.00043 0.00017 0.00000 0.00016 1.90105 A20 1.89273 -0.00031 0.00120 0.00000 0.00120 1.89394 A21 1.95107 0.00250 0.00430 0.00000 0.00430 1.95538 A22 1.87196 0.00012 -0.00162 0.00000 -0.00162 1.87034 A23 1.92338 -0.00108 -0.00312 0.00000 -0.00312 1.92025 A24 1.92179 -0.00088 -0.00112 0.00000 -0.00111 1.92068 A25 1.92738 0.00085 0.00344 0.00000 0.00344 1.93082 A26 1.93543 0.00083 0.00343 0.00000 0.00343 1.93886 A27 1.93106 0.00092 -0.00170 0.00000 -0.00170 1.92936 A28 1.88775 -0.00085 -0.00105 0.00000 -0.00105 1.88670 A29 1.89257 -0.00092 -0.00155 0.00000 -0.00155 1.89102 A30 1.88828 -0.00094 -0.00280 0.00000 -0.00280 1.88548 A31 1.91874 0.00098 0.00246 0.00000 0.00247 1.92121 A32 1.92879 0.00109 0.00329 0.00000 0.00329 1.93209 A33 1.92098 0.00113 0.00211 0.00000 0.00211 1.92309 A34 1.89848 -0.00106 -0.00230 0.00000 -0.00230 1.89618 A35 1.89366 -0.00103 -0.00187 0.00000 -0.00187 1.89179 A36 1.90262 -0.00119 -0.00392 0.00000 -0.00391 1.89870 A37 1.97696 0.02589 0.01169 0.00000 0.01169 1.98865 A38 1.93541 -0.00521 -0.01970 0.00000 -0.01970 1.91571 A39 1.73266 0.00802 -0.01076 0.00000 -0.01076 1.72190 D1 0.92452 0.00254 0.00219 0.00000 0.00219 0.92670 D2 3.10503 0.00084 0.01584 0.00000 0.01584 3.12087 D3 -1.21747 -0.00263 0.00797 0.00000 0.00797 -1.20950 D4 -1.16820 0.00204 0.00119 0.00000 0.00118 -1.16702 D5 1.01231 0.00034 0.01484 0.00000 0.01484 1.02715 D6 2.97300 -0.00313 0.00697 0.00000 0.00697 2.97997 D7 3.05345 0.00189 -0.00215 0.00000 -0.00215 3.05130 D8 -1.04922 0.00019 0.01151 0.00000 0.01151 -1.03772 D9 0.91146 -0.00328 0.00363 0.00000 0.00364 0.91510 D10 2.78602 0.00162 0.09784 0.00000 0.09783 2.88385 D11 0.69866 0.00156 0.08335 0.00000 0.08336 0.78202 D12 -1.57564 0.00432 0.09791 0.00000 0.09792 -1.47773 D13 0.59439 0.00068 0.08271 0.00000 0.08270 0.67709 D14 -1.49298 0.00061 0.06822 0.00000 0.06823 -1.42475 D15 2.51591 0.00337 0.08279 0.00000 0.08279 2.59869 D16 -1.34107 0.00423 0.09061 0.00000 0.09060 -1.25046 D17 2.85476 0.00416 0.07612 0.00000 0.07613 2.93088 D18 0.58045 0.00692 0.09069 0.00000 0.09069 0.67114 D19 -1.18719 -0.00028 -0.00428 0.00000 -0.00427 -1.19146 D20 3.00017 -0.00028 -0.00512 0.00000 -0.00511 2.99506 D21 0.89775 -0.00024 -0.00373 0.00000 -0.00372 0.89403 D22 1.05577 -0.00113 0.00375 0.00000 0.00375 1.05952 D23 -1.04006 -0.00113 0.00292 0.00000 0.00291 -1.03715 D24 3.14071 -0.00109 0.00431 0.00000 0.00430 -3.13817 D25 3.05597 0.00105 0.00087 0.00000 0.00086 3.05684 D26 0.96014 0.00105 0.00003 0.00000 0.00003 0.96017 D27 -1.14227 0.00109 0.00142 0.00000 0.00142 -1.14085 D28 0.83386 -0.00197 0.00521 0.00000 0.00521 0.83908 D29 -1.38442 -0.00394 0.01136 0.00000 0.01136 -1.37306 D30 2.88426 -0.00111 0.00925 0.00000 0.00925 2.89351 D31 0.82678 -0.00202 0.00850 0.00000 0.00849 0.83528 D32 -1.20499 -0.00176 0.00968 0.00000 0.00967 -1.19532 D33 2.95626 -0.00204 0.00750 0.00000 0.00749 2.96375 D34 -1.23360 -0.00001 -0.00678 0.00000 -0.00678 -1.24038 D35 3.01781 0.00025 -0.00561 0.00000 -0.00561 3.01221 D36 0.89587 -0.00003 -0.00779 0.00000 -0.00778 0.88809 D37 3.12446 0.00175 -0.00954 0.00000 -0.00953 3.11493 D38 1.09269 0.00201 -0.00836 0.00000 -0.00836 1.08433 D39 -1.02925 0.00173 -0.01054 0.00000 -0.01054 -1.03979 D40 1.16637 0.01031 0.03310 0.00000 0.03308 1.19944 D41 -3.12834 0.00838 0.03533 0.00000 0.03533 -3.09301 D42 -1.10507 0.00553 0.03954 0.00000 0.03956 -1.06551 D43 1.03142 0.00010 0.00111 0.00000 0.00111 1.03253 D44 -1.06088 0.00006 -0.00209 0.00000 -0.00209 -1.06297 D45 3.12692 0.00010 0.00031 0.00000 0.00031 3.12722 D46 -3.13526 0.00049 0.00205 0.00000 0.00205 -3.13321 D47 1.05562 0.00046 -0.00115 0.00000 -0.00114 1.05448 D48 -1.03976 0.00049 0.00125 0.00000 0.00125 -1.03851 D49 -1.07367 -0.00056 -0.00251 0.00000 -0.00251 -1.07618 D50 3.11721 -0.00059 -0.00571 0.00000 -0.00571 3.11151 D51 1.02183 -0.00056 -0.00331 0.00000 -0.00331 1.01851 D52 -1.90998 0.00747 0.28847 0.00000 0.28847 -1.62151 Item Value Threshold Converged? Maximum Force 0.025885 0.000450 NO RMS Force 0.005602 0.000300 NO Maximum Displacement 0.545898 0.001800 NO RMS Displacement 0.096092 0.001200 NO Predicted change in Energy=-3.163105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.871488 -0.468778 1.887063 2 6 0 1.058921 0.531075 1.515692 3 1 0 0.397782 1.217841 2.039129 4 1 0 2.086703 0.811121 1.735921 5 6 0 0.812427 0.648318 0.026682 6 6 0 -0.572396 0.163288 -0.461484 7 1 0 -0.705026 0.547130 -1.476214 8 6 0 -1.708950 0.653375 0.420025 9 1 0 -1.584446 1.722167 0.595802 10 1 0 -1.635032 0.158334 1.386151 11 6 0 -3.068242 0.383431 -0.200489 12 1 0 -3.206193 -0.680860 -0.372240 13 1 0 -3.171943 0.896736 -1.155940 14 1 0 -3.863082 0.730136 0.455916 15 6 0 1.055446 2.065505 -0.456002 16 1 0 0.295478 2.731717 -0.055321 17 1 0 1.021713 2.112840 -1.542052 18 1 0 2.028942 2.414372 -0.120383 19 8 0 1.846223 -0.105824 -0.703982 20 8 0 2.042076 -1.304562 -0.250643 21 8 0 -0.649648 -1.224760 -0.703595 22 8 0 -0.561895 -1.934204 0.528532 23 1 0 0.391685 -2.085787 0.541391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082937 0.000000 3 H 1.758467 1.087539 0.000000 4 H 1.771365 1.087779 1.763465 0.000000 5 C 2.170809 1.513822 2.132189 2.138173 0.000000 6 C 2.828424 2.589534 2.882081 3.509855 1.546381 7 H 3.850857 3.473222 3.744820 4.263948 2.138129 8 C 3.173340 2.979355 2.716329 4.020379 2.551879 9 H 3.535421 3.041757 2.503351 3.950596 2.687387 10 H 2.631886 2.722701 2.383541 3.794705 2.842234 11 C 4.539339 4.472197 4.210160 5.523229 3.896326 12 H 4.666574 4.819157 4.733752 5.889406 4.251489 13 H 5.241548 5.017124 4.801511 6.001962 4.163593 14 H 5.089374 5.038736 4.571584 6.086453 4.695883 15 C 3.456354 2.498412 2.716015 2.727911 1.516727 16 H 3.787850 2.809582 2.586311 3.178950 2.148141 17 H 4.294898 3.442842 3.743684 3.684262 2.156282 18 H 3.698931 2.676656 2.959030 2.453491 2.149531 19 O 2.792017 2.439762 3.372645 2.617584 1.473545 20 O 2.576548 2.730585 3.782760 2.902506 2.324368 21 O 3.097882 3.305662 3.819156 4.193288 2.485837 22 O 2.459200 3.111130 3.624676 4.001208 2.968170 23 H 2.157722 2.870963 3.627288 3.562592 2.813766 6 7 8 9 10 6 C 0.000000 7 H 1.092979 0.000000 8 C 1.519539 2.148226 0.000000 9 H 2.138271 2.539162 1.090282 0.000000 10 H 2.131426 3.034668 1.088085 1.752935 0.000000 11 C 2.519092 2.690550 1.518413 2.151266 2.149926 12 H 2.767208 2.997091 2.156293 3.056421 2.502945 13 H 2.788881 2.512067 2.164078 2.504013 3.060973 14 H 3.462882 3.706742 2.155798 2.489151 2.481229 15 C 2.503663 2.538811 3.225434 2.862378 3.777500 16 H 2.741349 2.791481 2.926293 2.230979 3.525196 17 H 2.740358 2.331826 3.665557 3.393393 4.410529 18 H 3.456976 3.577632 4.167132 3.748152 4.558953 19 O 2.445597 2.744369 3.805132 4.098839 4.069100 20 O 3.005745 3.532330 4.284100 4.798877 4.282556 21 O 1.411122 1.933805 2.431468 3.353604 2.692763 22 O 2.319422 3.193198 2.832503 3.797260 2.503168 23 H 2.644532 3.493673 3.454042 4.290521 3.139631 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.089552 1.761864 0.000000 14 H 1.087586 1.763025 1.761678 0.000000 15 C 4.460881 5.070612 4.441481 5.177521 0.000000 16 H 4.104891 4.899777 4.074496 4.643415 1.087169 17 H 4.638791 5.200808 4.383462 5.455728 1.087604 18 H 5.487478 6.086914 5.515867 6.155056 1.087217 19 O 4.964357 5.095844 5.137254 5.885606 2.324111 20 O 5.382117 5.286598 5.731603 6.285707 3.517522 21 O 2.947709 2.634682 3.326760 3.936019 3.714094 22 O 3.490656 3.061793 4.202858 4.242855 4.425242 23 H 4.314917 3.969039 4.947304 5.102918 4.320717 16 17 18 19 20 16 H 0.000000 17 H 1.766578 0.000000 18 H 1.763473 1.768212 0.000000 19 O 3.298062 2.510906 2.593330 0.000000 20 O 4.402306 3.793087 3.721237 1.296475 0.000000 21 O 4.119130 3.825707 4.556123 2.735213 2.730735 22 O 4.779831 4.813907 5.103297 3.265133 2.790023 23 H 4.855271 4.729285 4.834251 2.754430 1.990332 21 22 23 21 O 0.000000 22 O 1.424482 0.000000 23 H 1.837316 0.965638 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 0.876851 -0.463368 1.888348 2 6 0 1.058242 0.537024 1.515431 3 1 0 0.393025 1.220604 2.037872 4 1 0 2.084338 0.823580 1.735146 5 6 0 0.810936 0.650504 0.026264 6 6 0 -0.570982 0.156411 -0.461043 7 1 0 -0.705993 0.537894 -1.476348 8 6 0 -1.710397 0.641005 0.419810 9 1 0 -1.592307 1.710794 0.593942 10 1 0 -1.633432 0.147897 1.386687 11 6 0 -3.068087 0.361944 -0.200175 12 1 0 -3.199650 -0.703417 -0.370286 13 1 0 -3.174943 0.873154 -1.156402 14 1 0 -3.864948 0.704870 0.455765 15 6 0 1.045395 2.068385 -0.458608 16 1 0 0.281465 2.730629 -0.058883 17 1 0 1.011297 2.113854 -1.544726 18 1 0 2.016801 2.423612 -0.123605 19 8 0 1.849193 -0.098528 -0.703332 20 8 0 2.052283 -1.295371 -0.248174 21 8 0 -0.639906 -1.232446 -0.701023 22 8 0 -0.547798 -1.939462 0.532181 23 1 0 0.406677 -2.085290 0.545192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7841638 1.1290599 0.8731623 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 627.1867907816 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 = 627.1698932427 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.36D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003893 -0.000520 -0.000174 Ang= 0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013267 0.001258 -0.001154 Ang= -1.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -537.181622767 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000154169 0.000103301 0.001328046 2 6 0.000410556 0.000277534 0.001675319 3 1 0.000084826 0.000413038 0.000708129 4 1 0.000951926 0.000138906 0.000643472 5 6 0.002362873 0.001084107 -0.002291622 6 6 -0.000715344 -0.000922680 -0.002053913 7 1 -0.000302751 0.000798455 -0.000604650 8 6 -0.001237778 0.000788082 0.000125863 9 1 -0.000297433 0.000857748 0.000388703 10 1 -0.000261172 -0.000132226 0.000728786 11 6 -0.000667703 0.000317209 0.000437729 12 1 -0.000428825 -0.000995828 -0.000248086 13 1 -0.000383117 0.000416612 -0.001057132 14 1 -0.001201512 0.000192068 0.000384186 15 6 -0.000036870 0.001472882 0.000165537 16 1 -0.000314797 0.000933459 0.000021590 17 1 0.000094186 0.000379190 -0.001036398 18 1 0.000911699 0.000774829 0.000170729 19 8 -0.000498715 -0.000713144 0.001308620 20 8 0.001825829 -0.001569667 -0.001481257 21 8 -0.001318448 -0.000697695 0.000753801 22 8 -0.002081420 -0.000926711 -0.001881974 23 1 0.002949821 -0.002989469 0.001814522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989469 RMS 0.001097645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009143738 RMS 0.001754044 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00287 0.00327 0.00344 0.00383 Eigenvalues --- 0.00465 0.01152 0.02719 0.03564 0.03729 Eigenvalues --- 0.04308 0.04821 0.05120 0.05472 0.05518 Eigenvalues --- 0.05565 0.05594 0.05674 0.05698 0.05889 Eigenvalues --- 0.07404 0.07568 0.08198 0.12100 0.15424 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.16092 0.16446 Eigenvalues --- 0.17097 0.17787 0.21138 0.21936 0.23223 Eigenvalues --- 0.26640 0.28938 0.29166 0.29362 0.30484 Eigenvalues --- 0.32808 0.33794 0.33937 0.34003 0.34155 Eigenvalues --- 0.34219 0.34225 0.34252 0.34282 0.34312 Eigenvalues --- 0.34322 0.34549 0.34950 0.36179 0.37439 Eigenvalues --- 0.43847 0.52006 0.57778 RFO step: Lambda=-1.45636298D-03 EMin= 2.77795346D-03 Quartic linear search produced a step of 0.04650. Iteration 1 RMS(Cart)= 0.05858105 RMS(Int)= 0.00174590 Iteration 2 RMS(Cart)= 0.00199179 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00004811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 0.00034 -0.00015 -0.00030 -0.00044 2.04601 R2 2.05515 0.00055 -0.00014 -0.00004 -0.00018 2.05497 R3 2.05560 0.00106 -0.00014 0.00108 0.00094 2.05654 R4 2.86071 0.00448 -0.00022 0.00928 0.00906 2.86977 R5 2.92224 0.00674 -0.00027 0.01797 0.01770 2.93993 R6 2.86620 0.00364 -0.00026 0.00736 0.00710 2.87330 R7 2.78460 0.00218 -0.00041 0.00211 0.00170 2.78629 R8 2.06543 0.00088 -0.00012 0.00090 0.00078 2.06621 R9 2.87151 0.00425 -0.00027 0.00884 0.00857 2.88009 R10 2.66663 0.00445 -0.00024 0.00504 0.00480 2.67143 R11 2.06034 0.00087 -0.00015 0.00063 0.00048 2.06082 R12 2.05618 0.00069 -0.00014 0.00038 0.00024 2.05643 R13 2.86939 0.00261 -0.00027 0.00452 0.00425 2.87364 R14 2.05385 0.00107 -0.00014 0.00110 0.00096 2.05481 R15 2.05895 0.00116 -0.00015 0.00122 0.00107 2.06002 R16 2.05524 0.00117 -0.00016 0.00116 0.00099 2.05623 R17 2.05445 0.00080 -0.00014 0.00053 0.00039 2.05484 R18 2.05527 0.00105 -0.00014 0.00103 0.00089 2.05616 R19 2.05454 0.00112 -0.00014 0.00120 0.00106 2.05560 R20 2.44998 0.00121 -0.00050 -0.00338 -0.00388 2.44611 R21 2.69188 0.00194 -0.00064 -0.00193 -0.00257 2.68931 R22 1.82479 0.00340 -0.00026 0.00212 0.00186 1.82665 A1 1.88890 -0.00089 -0.00002 -0.00261 -0.00264 1.88626 A2 1.90901 -0.00090 0.00002 -0.00325 -0.00324 1.90577 A3 1.96128 0.00172 0.00010 0.00823 0.00832 1.96960 A4 1.89059 -0.00053 0.00002 -0.00407 -0.00405 1.88654 A5 1.90236 0.00035 -0.00008 0.00108 0.00100 1.90335 A6 1.91033 0.00017 -0.00004 0.00018 0.00014 1.91047 A7 2.01754 0.00165 0.00004 0.00998 0.00995 2.02750 A8 1.93831 -0.00136 -0.00013 -0.00909 -0.00919 1.92912 A9 1.91119 0.00014 0.00005 0.00446 0.00444 1.91562 A10 1.91356 -0.00025 -0.00008 -0.00541 -0.00546 1.90810 A11 1.88727 -0.00058 0.00001 0.00324 0.00318 1.89045 A12 1.78031 0.00023 0.00013 -0.00457 -0.00442 1.77589 A13 1.86670 -0.00123 -0.00007 -0.01481 -0.01479 1.85190 A14 1.96657 0.00148 -0.00013 0.01012 0.00979 1.97636 A15 1.99513 0.00151 0.00020 0.01746 0.01753 2.01266 A16 1.91193 -0.00052 -0.00007 -0.01298 -0.01304 1.89889 A17 1.75129 -0.00015 -0.00005 -0.00596 -0.00591 1.74537 A18 1.95609 -0.00141 0.00010 0.00131 0.00109 1.95718 A19 1.90105 0.00001 0.00000 0.00146 0.00146 1.90251 A20 1.89394 -0.00006 -0.00002 0.00121 0.00120 1.89513 A21 1.95538 0.00089 -0.00006 0.00341 0.00334 1.95872 A22 1.87034 0.00004 0.00002 -0.00195 -0.00193 1.86842 A23 1.92025 -0.00051 0.00005 -0.00247 -0.00243 1.91782 A24 1.92068 -0.00040 0.00002 -0.00183 -0.00182 1.91886 A25 1.93082 0.00024 -0.00005 0.00057 0.00052 1.93134 A26 1.93886 0.00025 -0.00005 0.00070 0.00065 1.93951 A27 1.92936 0.00060 0.00002 0.00338 0.00341 1.93276 A28 1.88670 -0.00030 0.00002 -0.00168 -0.00166 1.88504 A29 1.89102 -0.00044 0.00002 -0.00188 -0.00185 1.88917 A30 1.88548 -0.00041 0.00004 -0.00132 -0.00128 1.88420 A31 1.92121 0.00067 -0.00004 0.00282 0.00278 1.92399 A32 1.93209 0.00027 -0.00005 0.00088 0.00083 1.93292 A33 1.92309 0.00044 -0.00003 0.00185 0.00182 1.92490 A34 1.89618 -0.00046 0.00003 -0.00178 -0.00175 1.89444 A35 1.89179 -0.00054 0.00003 -0.00218 -0.00215 1.88964 A36 1.89870 -0.00042 0.00006 -0.00176 -0.00170 1.89700 A37 1.98865 0.00624 -0.00017 0.02187 0.02170 2.01036 A38 1.91571 0.00914 0.00029 0.02615 0.02643 1.94214 A39 1.72190 0.00503 0.00016 0.02633 0.02649 1.74839 D1 0.92670 0.00016 -0.00003 -0.00937 -0.00937 0.91733 D2 3.12087 -0.00001 -0.00023 -0.01654 -0.01677 3.10410 D3 -1.20950 -0.00038 -0.00012 -0.02440 -0.02454 -1.23403 D4 -1.16702 -0.00005 -0.00002 -0.01205 -0.01204 -1.17906 D5 1.02715 -0.00022 -0.00022 -0.01922 -0.01944 1.00771 D6 2.97997 -0.00059 -0.00010 -0.02708 -0.02721 2.95276 D7 3.05130 0.00029 0.00003 -0.00786 -0.00781 3.04349 D8 -1.03772 0.00012 -0.00017 -0.01503 -0.01520 -1.05292 D9 0.91510 -0.00025 -0.00005 -0.02290 -0.02297 0.89213 D10 2.88385 -0.00079 -0.00142 0.03286 0.03145 2.91531 D11 0.78202 -0.00021 -0.00121 0.05271 0.05156 0.83357 D12 -1.47773 -0.00096 -0.00142 0.02548 0.02394 -1.45379 D13 0.67709 -0.00004 -0.00120 0.04197 0.04081 0.71789 D14 -1.42475 0.00054 -0.00099 0.06182 0.06091 -1.36384 D15 2.59869 -0.00021 -0.00120 0.03459 0.03329 2.63199 D16 -1.25046 0.00011 -0.00132 0.04828 0.04700 -1.20346 D17 2.93088 0.00069 -0.00111 0.06813 0.06711 2.99799 D18 0.67114 -0.00006 -0.00132 0.04090 0.03949 0.71063 D19 -1.19146 -0.00043 0.00006 -0.00589 -0.00584 -1.19730 D20 2.99506 -0.00046 0.00007 -0.00607 -0.00600 2.98906 D21 0.89403 -0.00040 0.00005 -0.00565 -0.00560 0.88843 D22 1.05952 0.00051 -0.00005 -0.00397 -0.00401 1.05551 D23 -1.03715 0.00047 -0.00004 -0.00415 -0.00417 -1.04132 D24 -3.13817 0.00054 -0.00006 -0.00373 -0.00378 3.14124 D25 3.05684 -0.00014 -0.00001 -0.00468 -0.00470 3.05214 D26 0.96017 -0.00017 0.00000 -0.00485 -0.00486 0.95531 D27 -1.14085 -0.00011 -0.00002 -0.00443 -0.00446 -1.14532 D28 0.83908 0.00120 -0.00008 -0.00043 -0.00051 0.83856 D29 -1.37306 -0.00057 -0.00017 -0.01819 -0.01835 -1.39141 D30 2.89351 -0.00017 -0.00013 -0.01126 -0.01140 2.88211 D31 0.83528 -0.00104 -0.00012 -0.02083 -0.02095 0.81433 D32 -1.19532 -0.00106 -0.00014 -0.01998 -0.02011 -1.21543 D33 2.96375 -0.00109 -0.00011 -0.02071 -0.02081 2.94294 D34 -1.24038 -0.00008 0.00010 0.00008 0.00019 -1.24019 D35 3.01221 -0.00010 0.00008 0.00093 0.00103 3.01324 D36 0.88809 -0.00013 0.00011 0.00021 0.00034 0.88842 D37 3.11493 0.00114 0.00014 0.01389 0.01401 3.12893 D38 1.08433 0.00112 0.00012 0.01474 0.01484 1.09917 D39 -1.03979 0.00109 0.00015 0.01402 0.01415 -1.02564 D40 1.19944 0.00149 -0.00048 0.06711 0.06666 1.26610 D41 -3.09301 0.00056 -0.00051 0.05338 0.05286 -3.04015 D42 -1.06551 -0.00069 -0.00057 0.03573 0.03513 -1.03038 D43 1.03253 -0.00002 -0.00002 0.00078 0.00076 1.03329 D44 -1.06297 0.00003 0.00003 0.00205 0.00208 -1.06089 D45 3.12722 -0.00001 0.00000 0.00100 0.00100 3.12822 D46 -3.13321 0.00024 -0.00003 0.00321 0.00317 -3.13003 D47 1.05448 0.00029 0.00002 0.00448 0.00449 1.05897 D48 -1.03851 0.00024 -0.00002 0.00344 0.00342 -1.03510 D49 -1.07618 -0.00026 0.00004 -0.00177 -0.00174 -1.07791 D50 3.11151 -0.00020 0.00008 -0.00050 -0.00042 3.11109 D51 1.01851 -0.00025 0.00005 -0.00155 -0.00150 1.01702 D52 -1.62151 -0.00237 -0.00419 -0.11107 -0.11526 -1.73678 Item Value Threshold Converged? Maximum Force 0.009144 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.310052 0.001800 NO RMS Displacement 0.058991 0.001200 NO Predicted change in Energy=-7.673248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.943502 -0.464830 1.901943 2 6 0 1.111848 0.534006 1.519542 3 1 0 0.460428 1.216519 2.060245 4 1 0 2.142357 0.823389 1.716142 5 6 0 0.828221 0.651629 0.032288 6 6 0 -0.563968 0.145225 -0.442802 7 1 0 -0.688242 0.513721 -1.464699 8 6 0 -1.715665 0.664202 0.409879 9 1 0 -1.588209 1.736191 0.564364 10 1 0 -1.662445 0.192147 1.388930 11 6 0 -3.070138 0.390593 -0.224911 12 1 0 -3.215338 -0.676664 -0.374016 13 1 0 -3.155815 0.881035 -1.194697 14 1 0 -3.874228 0.758411 0.409232 15 6 0 1.029950 2.083605 -0.437421 16 1 0 0.261295 2.728658 -0.018539 17 1 0 0.978874 2.144130 -1.522607 18 1 0 1.999914 2.453906 -0.112917 19 8 0 1.866863 -0.064004 -0.731305 20 8 0 2.131317 -1.260416 -0.313938 21 8 0 -0.655258 -1.246909 -0.670984 22 8 0 -0.654242 -1.972076 0.553518 23 1 0 0.271012 -2.249859 0.586709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082702 0.000000 3 H 1.756517 1.087443 0.000000 4 H 1.769544 1.088276 1.761205 0.000000 5 C 2.180683 1.518619 2.137050 2.142854 0.000000 6 C 2.853500 2.609655 2.909003 3.527767 1.555746 7 H 3.867096 3.485173 3.773407 4.269185 2.135333 8 C 3.251482 3.040252 2.786421 4.076273 2.571787 9 H 3.611533 3.106111 2.589331 4.009605 2.701576 10 H 2.736012 2.798326 2.450835 3.870666 2.873155 11 C 4.622181 4.533507 4.285905 5.578988 3.915545 12 H 4.745610 4.876046 4.798023 5.943385 4.275490 13 H 5.310831 5.069563 4.876926 6.045407 4.175005 14 H 5.189897 5.113130 4.661003 6.157235 4.718741 15 C 3.460435 2.497532 2.704538 2.731927 1.520485 16 H 3.788406 2.811696 2.578287 3.190230 2.153610 17 H 4.305284 3.444539 3.737122 3.686129 2.160545 18 H 3.700633 2.672003 2.936627 2.454452 2.154565 19 O 2.819087 2.448259 3.377950 2.617893 1.474443 20 O 2.637042 2.760600 3.816257 2.909225 2.339625 21 O 3.128519 3.330574 3.843545 4.220327 2.509930 22 O 2.577368 3.214455 3.698628 4.121564 3.058301 23 H 2.316983 3.054027 3.771334 3.771261 3.006077 6 7 8 9 10 6 C 0.000000 7 H 1.093393 0.000000 8 C 1.524076 2.142962 0.000000 9 H 2.143507 2.534062 1.090537 0.000000 10 H 2.136374 3.032438 1.088214 1.751997 0.000000 11 C 2.527562 2.688060 1.520663 2.151674 2.150689 12 H 2.776688 2.998803 2.159035 3.057772 2.504853 13 H 2.797219 2.509331 2.166959 2.506586 3.062654 14 H 3.472719 3.704322 2.160618 2.491185 2.484441 15 C 2.509565 2.544016 3.204843 2.824717 3.763264 16 H 2.745028 2.810506 2.890310 2.178401 3.480752 17 H 2.746263 2.332565 3.631147 3.333433 4.389061 18 H 3.465880 3.580198 4.157148 3.721351 4.558944 19 O 2.456817 2.720329 3.829763 4.105726 4.125169 20 O 3.042531 3.524446 4.362033 4.856536 4.404807 21 O 1.413661 1.931551 2.438252 3.360858 2.707130 22 O 2.341744 3.202116 2.845560 3.824089 2.529475 23 H 2.737429 3.572929 3.531276 4.398386 3.216397 11 12 13 14 15 11 C 0.000000 12 H 1.087360 0.000000 13 H 1.090118 1.761671 0.000000 14 H 1.088112 1.762683 1.761743 0.000000 15 C 4.440964 5.064145 4.420438 5.150138 0.000000 16 H 4.075240 4.879503 4.058780 4.600805 1.087376 17 H 4.599283 5.183392 4.335734 5.404148 1.088073 18 H 5.474964 6.088308 5.497792 6.136195 1.087776 19 O 4.983680 5.131449 5.131776 5.910779 2.323578 20 O 5.457920 5.378764 5.771942 6.376928 3.522886 21 O 2.951616 2.639580 3.324937 3.943342 3.739892 22 O 3.467666 3.016227 4.177842 4.224297 4.501889 23 H 4.335205 3.943676 4.971826 5.124862 4.517049 16 17 18 19 20 16 H 0.000000 17 H 1.766016 0.000000 18 H 1.762723 1.767968 0.000000 19 O 3.299219 2.508095 2.596147 0.000000 20 O 4.415535 3.792089 3.722078 1.294423 0.000000 21 O 4.131692 3.859377 4.588835 2.786394 2.809389 22 O 4.823106 4.890860 5.203652 3.412840 3.003045 23 H 5.015182 4.925183 5.060038 3.010293 2.291484 21 22 23 21 O 0.000000 22 O 1.423121 0.000000 23 H 1.856254 0.966624 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 0.927622 -0.489769 1.907191 2 6 0 1.113771 0.506745 1.526992 3 1 0 0.471811 1.199077 2.066525 4 1 0 2.148220 0.778770 1.727647 5 6 0 0.837344 0.631351 0.038952 6 6 0 -0.561338 0.148741 -0.441800 7 1 0 -0.675927 0.520829 -1.463528 8 6 0 -1.707298 0.685332 0.407701 9 1 0 -1.562710 1.754829 0.564360 10 1 0 -1.665311 0.210939 1.386169 11 6 0 -3.063866 0.435111 -0.232242 12 1 0 -3.226137 -0.629369 -0.383575 13 1 0 -3.138035 0.928411 -1.201527 14 1 0 -3.863996 0.815166 0.399690 15 6 0 1.064325 2.060531 -0.427738 16 1 0 0.304955 2.717533 -0.010495 17 1 0 1.018062 2.123581 -1.512997 18 1 0 2.039124 2.414263 -0.099261 19 8 0 1.866705 -0.100142 -0.722175 20 8 0 2.109913 -1.301405 -0.305823 21 8 0 -0.674790 -1.241339 -0.672547 22 8 0 -0.690039 -1.968330 0.550779 23 1 0 0.230383 -2.261402 0.586743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7574514 1.1012074 0.8520730 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 621.9125190447 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 = 621.8956347889 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.002799 0.000243 0.009729 Ang= -1.16 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) = -537.181365274 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000116321 -0.001579223 0.000110999 2 6 -0.000881847 -0.000636748 -0.000670618 3 1 -0.000720222 0.000546795 0.000448213 4 1 0.000721504 -0.000094143 0.000166272 5 6 0.000553795 -0.000801002 0.000357153 6 6 0.000688428 0.000785556 -0.000267112 7 1 0.000022157 -0.000155273 -0.000785250 8 6 0.000308169 -0.000057156 0.000673423 9 1 -0.000095363 0.000244596 0.000216839 10 1 0.000076346 -0.000234390 0.001052255 11 6 0.000054215 -0.000185017 0.000000332 12 1 -0.000316131 -0.000721686 -0.000180528 13 1 -0.000143253 0.000305247 -0.000719204 14 1 -0.000556799 0.000268685 0.000467340 15 6 -0.000516595 0.000626976 -0.000176320 16 1 -0.000039376 0.000632844 0.000083278 17 1 0.000109850 0.000203021 -0.000812215 18 1 0.000662572 0.000145288 0.000087583 19 8 -0.001248168 0.002353908 -0.002039794 20 8 -0.002400514 -0.002967866 0.002724609 21 8 0.001251439 -0.000262368 -0.001541973 22 8 0.002399927 0.001347632 0.000911497 23 1 0.000186190 0.000234323 -0.000106779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967866 RMS 0.000935765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008093002 RMS 0.001622576 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.57D-04 DEPred=-7.67D-04 R=-3.36D-01 Trust test=-3.36D-01 RLast= 2.24D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61125. Iteration 1 RMS(Cart)= 0.03599700 RMS(Int)= 0.00064320 Iteration 2 RMS(Cart)= 0.00072854 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04601 0.00151 0.00027 0.00000 0.00027 2.04628 R2 2.05497 0.00100 0.00011 0.00000 0.00011 2.05508 R3 2.05654 0.00069 -0.00057 0.00000 -0.00057 2.05597 R4 2.86977 0.00001 -0.00554 0.00000 -0.00554 2.86423 R5 2.93993 -0.00389 -0.01082 0.00000 -0.01082 2.92912 R6 2.87330 0.00180 -0.00434 0.00000 -0.00434 2.86896 R7 2.78629 -0.00263 -0.00104 0.00000 -0.00104 2.78526 R8 2.06621 0.00068 -0.00048 0.00000 -0.00048 2.06573 R9 2.88009 0.00122 -0.00524 0.00000 -0.00524 2.87484 R10 2.67143 -0.00143 -0.00293 0.00000 -0.00293 2.66850 R11 2.06082 0.00026 -0.00029 0.00000 -0.00029 2.06052 R12 2.05643 0.00105 -0.00015 0.00000 -0.00015 2.05628 R13 2.87364 0.00110 -0.00260 0.00000 -0.00260 2.87104 R14 2.05481 0.00078 -0.00059 0.00000 -0.00059 2.05422 R15 2.06002 0.00079 -0.00065 0.00000 -0.00065 2.05937 R16 2.05623 0.00077 -0.00061 0.00000 -0.00061 2.05563 R17 2.05484 0.00044 -0.00024 0.00000 -0.00024 2.05460 R18 2.05616 0.00081 -0.00054 0.00000 -0.00054 2.05562 R19 2.05560 0.00067 -0.00065 0.00000 -0.00065 2.05495 R20 2.44611 0.00313 0.00237 0.00000 0.00237 2.44848 R21 2.68931 -0.00011 0.00157 0.00000 0.00157 2.69088 R22 1.82665 0.00011 -0.00114 0.00000 -0.00114 1.82552 A1 1.88626 0.00028 0.00161 0.00000 0.00162 1.88788 A2 1.90577 0.00004 0.00198 0.00000 0.00198 1.90775 A3 1.96960 -0.00068 -0.00508 0.00000 -0.00508 1.96451 A4 1.88654 0.00010 0.00248 0.00000 0.00248 1.88902 A5 1.90335 0.00006 -0.00061 0.00000 -0.00061 1.90275 A6 1.91047 0.00024 -0.00008 0.00000 -0.00008 1.91039 A7 2.02750 -0.00155 -0.00608 0.00000 -0.00607 2.02143 A8 1.92912 0.00020 0.00562 0.00000 0.00561 1.93473 A9 1.91562 0.00046 -0.00271 0.00000 -0.00269 1.91293 A10 1.90810 0.00217 0.00334 0.00000 0.00333 1.91143 A11 1.89045 -0.00214 -0.00194 0.00000 -0.00193 1.88852 A12 1.77589 0.00116 0.00270 0.00000 0.00270 1.77859 A13 1.85190 0.00169 0.00904 0.00000 0.00902 1.86092 A14 1.97636 0.00145 -0.00598 0.00000 -0.00593 1.97042 A15 2.01266 -0.00613 -0.01072 0.00000 -0.01069 2.00198 A16 1.89889 -0.00074 0.00797 0.00000 0.00797 1.90686 A17 1.74537 0.00050 0.00362 0.00000 0.00359 1.74897 A18 1.95718 0.00326 -0.00066 0.00000 -0.00059 1.95659 A19 1.90251 0.00009 -0.00089 0.00000 -0.00089 1.90162 A20 1.89513 0.00002 -0.00073 0.00000 -0.00073 1.89440 A21 1.95872 0.00005 -0.00204 0.00000 -0.00204 1.95668 A22 1.86842 -0.00010 0.00118 0.00000 0.00118 1.86960 A23 1.91782 -0.00005 0.00149 0.00000 0.00149 1.91931 A24 1.91886 -0.00001 0.00111 0.00000 0.00111 1.91997 A25 1.93134 0.00032 -0.00032 0.00000 -0.00032 1.93102 A26 1.93951 0.00009 -0.00040 0.00000 -0.00040 1.93911 A27 1.93276 -0.00012 -0.00208 0.00000 -0.00208 1.93068 A28 1.88504 -0.00017 0.00102 0.00000 0.00102 1.88606 A29 1.88917 -0.00011 0.00113 0.00000 0.00113 1.89030 A30 1.88420 -0.00003 0.00078 0.00000 0.00078 1.88498 A31 1.92399 0.00067 -0.00170 0.00000 -0.00170 1.92229 A32 1.93292 0.00017 -0.00051 0.00000 -0.00051 1.93241 A33 1.92490 -0.00025 -0.00111 0.00000 -0.00111 1.92379 A34 1.89444 -0.00026 0.00107 0.00000 0.00107 1.89551 A35 1.88964 -0.00021 0.00132 0.00000 0.00132 1.89095 A36 1.89700 -0.00014 0.00104 0.00000 0.00104 1.89804 A37 2.01036 -0.00809 -0.01327 0.00000 -0.01327 1.99709 A38 1.94214 -0.00522 -0.01616 0.00000 -0.01616 1.92599 A39 1.74839 -0.00043 -0.01619 0.00000 -0.01619 1.73220 D1 0.91733 -0.00177 0.00573 0.00000 0.00572 0.92305 D2 3.10410 0.00015 0.01025 0.00000 0.01025 3.11435 D3 -1.23403 0.00189 0.01500 0.00000 0.01500 -1.21903 D4 -1.17906 -0.00172 0.00736 0.00000 0.00736 -1.17170 D5 1.00771 0.00019 0.01188 0.00000 0.01189 1.01959 D6 2.95276 0.00193 0.01663 0.00000 0.01664 2.96940 D7 3.04349 -0.00202 0.00477 0.00000 0.00476 3.04826 D8 -1.05292 -0.00010 0.00929 0.00000 0.00929 -1.04363 D9 0.89213 0.00164 0.01404 0.00000 0.01404 0.90618 D10 2.91531 0.00118 -0.01923 0.00000 -0.01923 2.89608 D11 0.83357 0.00015 -0.03151 0.00000 -0.03153 0.80205 D12 -1.45379 -0.00010 -0.01463 0.00000 -0.01460 -1.46839 D13 0.71789 0.00026 -0.02494 0.00000 -0.02495 0.69294 D14 -1.36384 -0.00078 -0.03723 0.00000 -0.03725 -1.40109 D15 2.63199 -0.00103 -0.02035 0.00000 -0.02033 2.61166 D16 -1.20346 -0.00107 -0.02873 0.00000 -0.02874 -1.23220 D17 2.99799 -0.00211 -0.04102 0.00000 -0.04104 2.95695 D18 0.71063 -0.00236 -0.02414 0.00000 -0.02412 0.68651 D19 -1.19730 0.00059 0.00357 0.00000 0.00357 -1.19373 D20 2.98906 0.00036 0.00367 0.00000 0.00367 2.99273 D21 0.88843 0.00059 0.00343 0.00000 0.00343 0.89186 D22 1.05551 0.00039 0.00245 0.00000 0.00245 1.05795 D23 -1.04132 0.00016 0.00255 0.00000 0.00255 -1.03877 D24 3.14124 0.00039 0.00231 0.00000 0.00230 -3.13965 D25 3.05214 -0.00063 0.00287 0.00000 0.00287 3.05501 D26 0.95531 -0.00086 0.00297 0.00000 0.00297 0.95828 D27 -1.14532 -0.00063 0.00273 0.00000 0.00273 -1.14259 D28 0.83856 -0.00057 0.00031 0.00000 0.00031 0.83888 D29 -1.39141 0.00259 0.01122 0.00000 0.01121 -1.38019 D30 2.88211 0.00044 0.00697 0.00000 0.00697 2.88908 D31 0.81433 0.00230 0.01281 0.00000 0.01280 0.82713 D32 -1.21543 0.00237 0.01229 0.00000 0.01229 -1.20314 D33 2.94294 0.00233 0.01272 0.00000 0.01272 2.95566 D34 -1.24019 -0.00021 -0.00012 0.00000 -0.00012 -1.24031 D35 3.01324 -0.00014 -0.00063 0.00000 -0.00063 3.01260 D36 0.88842 -0.00017 -0.00020 0.00000 -0.00021 0.88822 D37 3.12893 -0.00205 -0.00856 0.00000 -0.00856 3.12038 D38 1.09917 -0.00199 -0.00907 0.00000 -0.00907 1.09010 D39 -1.02564 -0.00202 -0.00865 0.00000 -0.00864 -1.03428 D40 1.26610 -0.00228 -0.04074 0.00000 -0.04075 1.22535 D41 -3.04015 -0.00242 -0.03231 0.00000 -0.03231 -3.07246 D42 -1.03038 -0.00174 -0.02147 0.00000 -0.02147 -1.05185 D43 1.03329 0.00001 -0.00046 0.00000 -0.00046 1.03283 D44 -1.06089 -0.00005 -0.00127 0.00000 -0.00127 -1.06216 D45 3.12822 0.00000 -0.00061 0.00000 -0.00061 3.12761 D46 -3.13003 0.00012 -0.00194 0.00000 -0.00194 -3.13197 D47 1.05897 0.00006 -0.00275 0.00000 -0.00275 1.05623 D48 -1.03510 0.00011 -0.00209 0.00000 -0.00209 -1.03719 D49 -1.07791 -0.00004 0.00106 0.00000 0.00106 -1.07685 D50 3.11109 -0.00010 0.00026 0.00000 0.00025 3.11134 D51 1.01702 -0.00005 0.00091 0.00000 0.00091 1.01793 D52 -1.73678 0.00034 0.07046 0.00000 0.07046 -1.66632 Item Value Threshold Converged? Maximum Force 0.008093 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.187470 0.001800 NO RMS Displacement 0.036040 0.001200 NO Predicted change in Energy=-1.495912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.899346 -0.467436 1.892850 2 6 0 1.079393 0.532082 1.517215 3 1 0 0.421951 1.217124 2.047446 4 1 0 2.108300 0.815758 1.728311 5 6 0 0.818501 0.649629 0.028785 6 6 0 -0.569204 0.156287 -0.454388 7 1 0 -0.698579 0.534234 -1.471920 8 6 0 -1.711674 0.657702 0.416076 9 1 0 -1.585986 1.727776 0.583632 10 1 0 -1.645814 0.171490 1.387312 11 6 0 -3.069143 0.386492 -0.209990 12 1 0 -3.209943 -0.679005 -0.372977 13 1 0 -3.165827 0.891019 -1.171087 14 1 0 -3.867608 0.741486 0.437870 15 6 0 1.045434 2.072726 -0.448910 16 1 0 0.281947 2.730703 -0.041154 17 1 0 1.005040 2.125263 -1.534676 18 1 0 2.017610 2.429969 -0.117603 19 8 0 1.854463 -0.089529 -0.714715 20 8 0 2.077215 -1.287826 -0.275121 21 8 0 -0.651941 -1.233368 -0.691171 22 8 0 -0.598009 -1.949313 0.538526 23 1 0 0.346561 -2.150654 0.559644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082846 0.000000 3 H 1.757711 1.087502 0.000000 4 H 1.770658 1.087972 1.762588 0.000000 5 C 2.174652 1.515687 2.134080 2.139993 0.000000 6 C 2.838167 2.597366 2.892565 3.516831 1.550021 7 H 3.857251 3.477947 3.756043 4.266064 2.137045 8 C 3.203782 3.003056 2.743479 4.042170 2.559657 9 H 3.565092 3.066840 2.536795 3.973640 2.692919 10 H 2.672384 2.752028 2.409311 3.824230 2.854306 11 C 4.571655 4.496086 4.239540 5.545016 3.903848 12 H 4.697338 4.841276 4.758613 5.910451 4.260873 13 H 5.268656 5.037628 4.830884 6.019019 4.168072 14 H 5.128578 5.067708 4.606222 6.114101 4.704828 15 C 3.457977 2.498076 2.711564 2.729458 1.518188 16 H 3.788093 2.810404 2.583171 3.183330 2.150268 17 H 4.298976 3.443514 3.741163 3.684979 2.157939 18 H 3.699647 2.674856 2.950348 2.453833 2.151488 19 O 2.802581 2.443080 3.374754 2.617700 1.473894 20 O 2.600099 2.742295 3.795918 2.905129 2.330334 21 O 3.109711 3.315312 3.828600 4.203777 2.495238 22 O 2.504441 3.151005 3.652873 4.047878 3.003471 23 H 2.217258 2.941268 3.682549 3.642679 2.888966 6 7 8 9 10 6 C 0.000000 7 H 1.093140 0.000000 8 C 1.521302 2.146191 0.000000 9 H 2.140306 2.537189 1.090381 0.000000 10 H 2.133349 3.033817 1.088135 1.752572 0.000000 11 C 2.522384 2.689586 1.519288 2.151426 2.150224 12 H 2.770892 2.997762 2.157359 3.056948 2.503688 13 H 2.792121 2.510997 2.165198 2.505015 3.061628 14 H 3.466706 3.705806 2.157672 2.489943 2.482480 15 C 2.505957 2.540686 3.217473 2.847718 3.772164 16 H 2.742779 2.798749 2.912201 2.210292 3.508040 17 H 2.742650 2.331872 3.652355 3.370258 4.402529 18 H 3.460442 3.578500 4.163328 3.737741 4.559185 19 O 2.449971 2.735043 3.815019 4.101828 4.091282 20 O 3.020122 3.529485 4.314918 4.821863 4.330616 21 O 1.412109 1.932915 2.434168 3.356477 2.698425 22 O 2.328146 3.196876 2.837564 3.807771 2.513193 23 H 2.681206 3.525365 3.484796 4.333305 3.169692 11 12 13 14 15 11 C 0.000000 12 H 1.087048 0.000000 13 H 1.089772 1.761789 0.000000 14 H 1.087791 1.762892 1.761704 0.000000 15 C 4.453112 5.068137 4.433135 5.166871 0.000000 16 H 4.093120 4.891779 4.067963 4.626581 1.087249 17 H 4.623536 5.194183 4.364823 5.435851 1.087786 18 H 5.482644 6.087548 5.508739 6.147790 1.087434 19 O 4.972247 5.110036 5.135470 5.895858 2.323903 20 O 5.412263 5.322995 5.748009 6.321977 3.519672 21 O 2.949296 2.636653 3.326103 3.938946 3.724248 22 O 3.481777 3.044128 4.193322 4.235659 4.455641 23 H 4.323943 3.960334 4.958233 5.112585 4.398016 16 17 18 19 20 16 H 0.000000 17 H 1.766360 0.000000 18 H 1.763182 1.768117 0.000000 19 O 3.298515 2.509812 2.594422 0.000000 20 O 4.407529 3.792785 3.721608 1.295677 0.000000 21 O 4.124139 3.838944 4.568973 2.755174 2.761224 22 O 4.797177 4.844596 5.142964 3.323257 2.873398 23 H 4.918616 4.806583 4.922721 2.854120 2.106293 21 22 23 21 O 0.000000 22 O 1.423953 0.000000 23 H 1.844711 0.966021 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 0.896792 -0.473319 1.895571 2 6 0 1.079786 0.525648 1.519895 3 1 0 0.423385 1.212461 2.049125 4 1 0 2.109130 0.806829 1.732198 5 6 0 0.821040 0.643443 0.031110 6 6 0 -0.567281 0.153415 -0.453661 7 1 0 -0.694450 0.531408 -1.471454 8 6 0 -1.709587 0.657895 0.415245 9 1 0 -1.581454 1.727699 0.582674 10 1 0 -1.646143 0.171782 1.386691 11 6 0 -3.066944 0.389885 -0.212440 12 1 0 -3.210182 -0.675304 -0.375320 13 1 0 -3.161178 0.894392 -1.173791 14 1 0 -3.865333 0.747031 0.434330 15 6 0 1.052097 2.065844 -0.446679 16 1 0 0.289737 2.725822 -0.040050 17 1 0 1.013186 2.118191 -1.532508 18 1 0 2.024743 2.420764 -0.114255 19 8 0 1.856091 -0.098481 -0.710902 20 8 0 2.075323 -1.297210 -0.270713 21 8 0 -0.653169 -1.236094 -0.690178 22 8 0 -0.602546 -1.951842 0.539775 23 1 0 0.341495 -2.155519 0.562123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7733884 1.1181982 0.8648255 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 625.0754427686 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 = 625.0585345249 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001105 0.000061 0.003657 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001694 -0.000183 -0.006073 Ang= 0.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.181891353 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000014641 -0.000595662 0.000854920 2 6 -0.000141479 -0.000115486 0.000700924 3 1 -0.000233557 0.000466311 0.000609786 4 1 0.000859971 0.000043276 0.000456919 5 6 0.001651523 0.000281313 -0.001311220 6 6 -0.000086677 -0.000223198 -0.001311800 7 1 -0.000179567 0.000415944 -0.000682429 8 6 -0.000611925 0.000443527 0.000318064 9 1 -0.000213951 0.000615959 0.000324431 10 1 -0.000102744 -0.000164876 0.000867168 11 6 -0.000387702 0.000129443 0.000267986 12 1 -0.000386946 -0.000889250 -0.000222262 13 1 -0.000288590 0.000370554 -0.000926230 14 1 -0.000950822 0.000221206 0.000413254 15 6 -0.000239163 0.001143155 0.000038761 16 1 -0.000208810 0.000823979 0.000043488 17 1 0.000101662 0.000310598 -0.000948120 18 1 0.000810458 0.000529970 0.000139476 19 8 -0.000790581 0.000469563 0.000009416 20 8 -0.000279748 -0.002208606 0.000304077 21 8 -0.000360167 -0.000452946 -0.000052160 22 8 0.000256012 0.000098403 -0.000956833 23 1 0.001768164 -0.001713177 0.001062383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208606 RMS 0.000702673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003113482 RMS 0.000975131 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 Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00327 0.00333 0.00346 0.00379 Eigenvalues --- 0.00491 0.01327 0.03141 0.03556 0.04125 Eigenvalues --- 0.04449 0.04813 0.05035 0.05453 0.05513 Eigenvalues --- 0.05556 0.05588 0.05665 0.05882 0.07029 Eigenvalues --- 0.07492 0.07745 0.08206 0.12109 0.13941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16030 0.16082 0.16539 Eigenvalues --- 0.17055 0.19657 0.20903 0.21916 0.26165 Eigenvalues --- 0.28694 0.29055 0.29230 0.29547 0.30995 Eigenvalues --- 0.33618 0.33801 0.33934 0.33986 0.34150 Eigenvalues --- 0.34220 0.34243 0.34284 0.34289 0.34314 Eigenvalues --- 0.34329 0.34687 0.35824 0.36780 0.42465 Eigenvalues --- 0.46426 0.51558 0.59379 RFO step: Lambda=-5.93312331D-04 EMin= 2.86680517D-03 Quartic linear search produced a step of 0.00473. Iteration 1 RMS(Cart)= 0.02813971 RMS(Int)= 0.00054892 Iteration 2 RMS(Cart)= 0.00054205 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 0.00084 0.00000 0.00168 0.00168 2.04797 R2 2.05508 0.00073 0.00000 0.00111 0.00111 2.05619 R3 2.05597 0.00091 0.00000 0.00191 0.00191 2.05788 R4 2.86423 0.00268 0.00002 0.00863 0.00865 2.87288 R5 2.92912 0.00203 0.00003 0.01130 0.01133 2.94045 R6 2.86896 0.00293 0.00001 0.00925 0.00927 2.87823 R7 2.78526 -0.00004 0.00000 0.00053 0.00053 2.78579 R8 2.06573 0.00080 0.00000 0.00168 0.00168 2.06742 R9 2.87484 0.00304 0.00002 0.00991 0.00992 2.88477 R10 2.66850 0.00193 0.00001 0.00276 0.00277 2.67127 R11 2.06052 0.00063 0.00000 0.00116 0.00116 2.06168 R12 2.05628 0.00084 0.00000 0.00161 0.00161 2.05789 R13 2.87104 0.00202 0.00001 0.00594 0.00594 2.87698 R14 2.05422 0.00095 0.00000 0.00197 0.00197 2.05620 R15 2.05937 0.00102 0.00000 0.00213 0.00213 2.06150 R16 2.05563 0.00102 0.00000 0.00207 0.00207 2.05770 R17 2.05460 0.00066 0.00000 0.00120 0.00120 2.05581 R18 2.05562 0.00096 0.00000 0.00196 0.00196 2.05758 R19 2.05495 0.00094 0.00000 0.00198 0.00198 2.05694 R20 2.44848 0.00210 -0.00001 -0.00064 -0.00064 2.44783 R21 2.69088 0.00098 0.00000 -0.00098 -0.00098 2.68990 R22 1.82552 0.00211 0.00000 0.00270 0.00270 1.82822 A1 1.88788 -0.00044 0.00000 -0.00156 -0.00157 1.88630 A2 1.90775 -0.00052 -0.00001 -0.00281 -0.00282 1.90493 A3 1.96451 0.00075 0.00002 0.00412 0.00413 1.96864 A4 1.88902 -0.00029 -0.00001 -0.00291 -0.00291 1.88610 A5 1.90275 0.00024 0.00000 0.00177 0.00176 1.90451 A6 1.91039 0.00021 0.00000 0.00111 0.00111 1.91150 A7 2.02143 0.00029 0.00002 0.00130 0.00130 2.02272 A8 1.93473 -0.00082 -0.00002 -0.00049 -0.00052 1.93422 A9 1.91293 0.00030 0.00001 0.00008 0.00007 1.91300 A10 1.91143 0.00096 -0.00001 0.00510 0.00509 1.91652 A11 1.88852 -0.00152 0.00001 -0.00952 -0.00951 1.87901 A12 1.77859 0.00082 -0.00001 0.00354 0.00355 1.78214 A13 1.86092 0.00023 -0.00003 -0.00219 -0.00222 1.85871 A14 1.97042 0.00152 0.00002 0.00965 0.00967 1.98009 A15 2.00198 -0.00231 0.00003 -0.00632 -0.00631 1.99566 A16 1.90686 -0.00075 -0.00002 -0.00478 -0.00480 1.90206 A17 1.74897 0.00013 -0.00001 -0.00020 -0.00022 1.74875 A18 1.95659 0.00099 0.00000 0.00207 0.00208 1.95867 A19 1.90162 0.00003 0.00000 0.00158 0.00159 1.90320 A20 1.89440 -0.00005 0.00000 0.00107 0.00108 1.89548 A21 1.95668 0.00058 0.00001 0.00379 0.00379 1.96047 A22 1.86960 -0.00002 0.00000 -0.00271 -0.00272 1.86688 A23 1.91931 -0.00033 0.00000 -0.00237 -0.00238 1.91693 A24 1.91997 -0.00024 0.00000 -0.00159 -0.00160 1.91837 A25 1.93102 0.00028 0.00000 0.00126 0.00125 1.93228 A26 1.93911 0.00019 0.00000 0.00094 0.00094 1.94005 A27 1.93068 0.00032 0.00001 0.00294 0.00295 1.93363 A28 1.88606 -0.00025 0.00000 -0.00186 -0.00186 1.88420 A29 1.89030 -0.00031 0.00000 -0.00204 -0.00204 1.88826 A30 1.88498 -0.00026 0.00000 -0.00149 -0.00149 1.88349 A31 1.92229 0.00068 0.00001 0.00399 0.00399 1.92628 A32 1.93241 0.00023 0.00000 0.00132 0.00132 1.93373 A33 1.92379 0.00017 0.00000 0.00121 0.00121 1.92501 A34 1.89551 -0.00038 0.00000 -0.00180 -0.00181 1.89369 A35 1.89095 -0.00042 0.00000 -0.00247 -0.00248 1.88848 A36 1.89804 -0.00031 0.00000 -0.00246 -0.00246 1.89558 A37 1.99709 -0.00030 0.00004 0.01189 0.01193 2.00902 A38 1.92599 0.00311 0.00005 0.01192 0.01196 1.93795 A39 1.73220 0.00279 0.00005 0.02271 0.02276 1.75496 D1 0.92305 -0.00083 -0.00002 -0.02521 -0.02523 0.89782 D2 3.11435 0.00003 -0.00003 -0.01756 -0.01760 3.09676 D3 -1.21903 0.00073 -0.00005 -0.01355 -0.01359 -1.23262 D4 -1.17170 -0.00093 -0.00002 -0.02708 -0.02711 -1.19881 D5 1.01959 -0.00007 -0.00004 -0.01943 -0.01947 1.00012 D6 2.96940 0.00064 -0.00005 -0.01542 -0.01546 2.95393 D7 3.04826 -0.00085 -0.00001 -0.02524 -0.02526 3.02300 D8 -1.04363 0.00001 -0.00003 -0.01759 -0.01762 -1.06125 D9 0.90618 0.00072 -0.00004 -0.01358 -0.01362 0.89256 D10 2.89608 0.00006 0.00006 -0.02005 -0.02000 2.87608 D11 0.80205 -0.00006 0.00009 -0.01838 -0.01829 0.78375 D12 -1.46839 -0.00077 0.00004 -0.02466 -0.02461 -1.49300 D13 0.69294 0.00011 0.00007 -0.02480 -0.02473 0.66821 D14 -1.40109 -0.00001 0.00011 -0.02312 -0.02302 -1.42411 D15 2.61166 -0.00072 0.00006 -0.02941 -0.02934 2.58232 D16 -1.23220 -0.00055 0.00009 -0.02662 -0.02653 -1.25873 D17 2.95695 -0.00066 0.00012 -0.02494 -0.02482 2.93213 D18 0.68651 -0.00138 0.00007 -0.03123 -0.03114 0.65538 D19 -1.19373 0.00000 -0.00001 -0.00416 -0.00417 -1.19790 D20 2.99273 -0.00010 -0.00001 -0.00535 -0.00537 2.98736 D21 0.89186 0.00003 -0.00001 -0.00393 -0.00394 0.88791 D22 1.05795 0.00051 -0.00001 0.00114 0.00113 1.05908 D23 -1.03877 0.00041 -0.00001 -0.00006 -0.00007 -1.03885 D24 -3.13965 0.00054 -0.00001 0.00136 0.00135 -3.13830 D25 3.05501 -0.00043 -0.00001 -0.00591 -0.00592 3.04909 D26 0.95828 -0.00054 -0.00001 -0.00711 -0.00712 0.95117 D27 -1.14259 -0.00041 -0.00001 -0.00569 -0.00569 -1.14828 D28 0.83888 0.00056 0.00000 0.06764 0.06765 0.90652 D29 -1.38019 0.00104 -0.00003 0.07258 0.07253 -1.30766 D30 2.88908 0.00017 -0.00002 0.06892 0.06890 2.95798 D31 0.82713 0.00058 -0.00004 0.00060 0.00054 0.82767 D32 -1.20314 0.00061 -0.00004 0.00237 0.00232 -1.20082 D33 2.95566 0.00056 -0.00004 0.00119 0.00114 2.95680 D34 -1.24031 -0.00016 0.00000 0.00051 0.00051 -1.23980 D35 3.01260 -0.00013 0.00000 0.00228 0.00228 3.01489 D36 0.88822 -0.00017 0.00000 0.00110 0.00110 0.88932 D37 3.12038 -0.00040 0.00003 0.00235 0.00239 3.12276 D38 1.09010 -0.00037 0.00003 0.00412 0.00416 1.09427 D39 -1.03428 -0.00041 0.00003 0.00294 0.00298 -1.03130 D40 1.22535 -0.00049 0.00012 -0.00153 -0.00141 1.22393 D41 -3.07246 -0.00107 0.00010 -0.00673 -0.00663 -3.07909 D42 -1.05185 -0.00148 0.00006 -0.01152 -0.01144 -1.06329 D43 1.03283 -0.00001 0.00000 0.00145 0.00145 1.03427 D44 -1.06216 0.00000 0.00000 0.00233 0.00234 -1.05982 D45 3.12761 -0.00001 0.00000 0.00164 0.00164 3.12925 D46 -3.13197 0.00019 0.00001 0.00436 0.00436 -3.12761 D47 1.05623 0.00020 0.00001 0.00524 0.00525 1.06147 D48 -1.03719 0.00019 0.00001 0.00455 0.00455 -1.03264 D49 -1.07685 -0.00017 0.00000 -0.00134 -0.00134 -1.07820 D50 3.11134 -0.00016 0.00000 -0.00046 -0.00046 3.11089 D51 1.01793 -0.00017 0.00000 -0.00115 -0.00115 1.01678 D52 -1.66632 -0.00116 -0.00021 0.02983 0.02962 -1.63671 Item Value Threshold Converged? Maximum Force 0.003113 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.129350 0.001800 NO RMS Displacement 0.028089 0.001200 NO Predicted change in Energy=-3.047817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.874364 -0.437674 1.922811 2 6 0 1.081476 0.551145 1.530604 3 1 0 0.445366 1.262029 2.054007 4 1 0 2.118749 0.808315 1.739913 5 6 0 0.823191 0.658065 0.036261 6 6 0 -0.570083 0.164146 -0.449564 7 1 0 -0.701613 0.553725 -1.463382 8 6 0 -1.724900 0.649879 0.422690 9 1 0 -1.610069 1.719906 0.601921 10 1 0 -1.659881 0.156677 1.391408 11 6 0 -3.082410 0.374780 -0.209206 12 1 0 -3.217845 -0.691034 -0.381377 13 1 0 -3.181157 0.885570 -1.168064 14 1 0 -3.887109 0.719437 0.438363 15 6 0 1.067255 2.078922 -0.455070 16 1 0 0.309386 2.751752 -0.059555 17 1 0 1.034688 2.122847 -1.542520 18 1 0 2.041855 2.431311 -0.122245 19 8 0 1.849037 -0.103828 -0.698826 20 8 0 2.008766 -1.328658 -0.308730 21 8 0 -0.639745 -1.224569 -0.704150 22 8 0 -0.573368 -1.969978 0.506684 23 1 0 0.376076 -2.150156 0.551983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083737 0.000000 3 H 1.757908 1.088091 0.000000 4 H 1.770433 1.088982 1.762022 0.000000 5 C 2.182278 1.520265 2.139818 2.145571 0.000000 6 C 2.841967 2.607390 2.916222 3.526837 1.556019 7 H 3.864308 3.484733 3.766866 4.275554 2.141225 8 C 3.192070 3.018770 2.783160 4.066180 2.577239 9 H 3.545745 3.077803 2.557932 4.003762 2.714448 10 H 2.656696 2.773088 2.468381 3.850212 2.872883 11 C 4.567454 4.516192 4.284220 5.571272 3.923547 12 H 4.703153 4.866503 4.812969 5.935247 4.280708 13 H 5.267991 5.056154 4.865709 6.045767 4.187715 14 H 5.119972 5.090005 4.655647 6.145914 4.727830 15 C 3.467677 2.505435 2.711001 2.745548 1.523091 16 H 3.797554 2.822659 2.589384 3.207620 2.157939 17 H 4.311669 3.452032 3.744771 3.698317 2.163993 18 H 3.711653 2.681280 2.941440 2.471368 2.157468 19 O 2.816811 2.447141 3.378453 2.617670 1.474176 20 O 2.657159 2.788669 3.839062 2.962378 2.339161 21 O 3.132516 3.333150 3.868859 4.208961 2.496538 22 O 2.539547 3.184805 3.725305 4.060451 3.013019 23 H 2.249457 2.958431 3.728791 3.633268 2.889981 6 7 8 9 10 6 C 0.000000 7 H 1.094029 0.000000 8 C 1.526554 2.147936 0.000000 9 H 2.146528 2.539833 1.090994 0.000000 10 H 2.139368 3.037392 1.088987 1.751987 0.000000 11 C 2.532572 2.696882 1.522434 2.152924 2.152469 12 H 2.783277 3.008585 2.161818 3.060140 2.507716 13 H 2.802571 2.519022 2.169500 2.509439 3.065365 14 H 3.478423 3.713688 2.163384 2.492509 2.487075 15 C 2.519380 2.543976 3.257108 2.900721 3.813368 16 H 2.760667 2.797173 2.964583 2.277403 3.566192 17 H 2.757962 2.341612 3.694186 3.428662 4.442348 18 H 3.474104 3.584773 4.202249 3.790391 4.600865 19 O 2.446648 2.742761 3.820851 4.121088 4.092609 20 O 2.983079 3.496104 4.288339 4.818609 4.307628 21 O 1.413576 1.934577 2.441493 3.364118 2.709222 22 O 2.338569 3.204166 2.862994 3.833936 2.546745 23 H 2.693382 3.540350 3.503001 4.350247 3.189237 11 12 13 14 15 11 C 0.000000 12 H 1.088092 0.000000 13 H 1.090901 1.762357 0.000000 14 H 1.088887 1.763325 1.762548 0.000000 15 C 4.492690 5.102957 4.470062 5.214609 0.000000 16 H 4.144475 4.939404 4.110391 4.689222 1.087886 17 H 4.667328 5.229743 4.409582 5.487945 1.088824 18 H 5.522225 6.122143 5.546432 6.196564 1.088483 19 O 4.978751 5.110664 5.148004 5.905450 2.331309 20 O 5.369513 5.265863 5.707588 6.286031 3.538285 21 O 2.961334 2.652441 3.335667 3.953463 3.726788 22 O 3.507945 3.068813 4.214202 4.268313 4.473277 23 H 4.349234 3.989545 4.982780 5.140255 4.401930 16 17 18 19 20 16 H 0.000000 17 H 1.766570 0.000000 18 H 1.762970 1.768252 0.000000 19 O 3.306589 2.516559 2.607020 0.000000 20 O 4.427158 3.792618 3.764736 1.295336 0.000000 21 O 4.138537 3.835594 4.571111 2.729492 2.679889 22 O 4.836798 4.851422 5.158128 3.286916 2.782734 23 H 4.940357 4.804088 4.921305 2.814533 2.020238 21 22 23 21 O 0.000000 22 O 1.423432 0.000000 23 H 1.861847 0.967450 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 0.873474 -0.409964 1.936310 2 6 0 1.087727 0.570496 1.527311 3 1 0 0.455936 1.294630 2.037617 4 1 0 2.126512 0.824189 1.733338 5 6 0 0.831720 0.653317 0.031047 6 6 0 -0.564385 0.160553 -0.447773 7 1 0 -0.692209 0.533430 -1.468323 8 6 0 -1.716765 0.669133 0.414627 9 1 0 -1.594828 1.741293 0.575471 10 1 0 -1.656110 0.192322 1.391798 11 6 0 -3.075464 0.392383 -0.213983 12 1 0 -3.217984 -0.675303 -0.367864 13 1 0 -3.169737 0.887177 -1.181638 14 1 0 -3.878465 0.753646 0.426607 15 6 0 1.085971 2.063774 -0.484484 16 1 0 0.332297 2.748478 -0.101529 17 1 0 1.054827 2.089111 -1.572568 18 1 0 2.062606 2.415232 -0.156678 19 8 0 1.853109 -0.128128 -0.689582 20 8 0 2.004082 -1.347087 -0.278193 21 8 0 -0.643248 -1.231851 -0.678401 22 8 0 -0.583204 -1.956647 0.545210 23 1 0 0.364942 -2.142464 0.594709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7506441 1.1237185 0.8637062 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 624.3659268170 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 = 624.3490907558 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006353 -0.000548 0.003214 Ang= 0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -537.181880776 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000250307 -0.000836993 0.000005953 2 6 -0.000072324 -0.000058674 -0.000706330 3 1 -0.000437021 0.000215130 0.000196794 4 1 0.000326007 0.000014570 -0.000048243 5 6 -0.000164759 -0.000707857 -0.000300418 6 6 -0.000961803 0.000096197 0.000329807 7 1 0.000037846 -0.000076999 -0.000178306 8 6 0.000582383 -0.000330178 0.000163997 9 1 0.000335826 0.000531154 -0.000015277 10 1 0.000151788 -0.000203902 0.000445097 11 6 0.000454667 -0.000204219 -0.000218732 12 1 -0.000014254 -0.000295210 -0.000050163 13 1 -0.000031063 0.000139246 -0.000273136 14 1 -0.000046764 0.000170047 0.000284905 15 6 0.000137576 -0.000937242 0.000068569 16 1 -0.000484029 -0.000075099 0.000306866 17 1 -0.000002092 -0.000110477 -0.000244271 18 1 0.000308159 0.000050365 0.000127696 19 8 0.000428037 0.002814835 -0.001459021 20 8 0.001016196 -0.000949091 0.001983243 21 8 0.000351312 -0.000935941 0.000153027 22 8 -0.003027764 0.001270411 0.001430942 23 1 0.001362382 0.000419927 -0.002002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027764 RMS 0.000784843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003855195 RMS 0.000837240 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 3 2 5 4 6 7 DE= 1.06D-05 DEPred=-3.05D-04 R=-3.47D-02 Trust test=-3.47D-02 RLast= 1.64D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00322 0.00327 0.00345 0.00377 Eigenvalues --- 0.00817 0.01286 0.02969 0.03530 0.04049 Eigenvalues --- 0.04330 0.04807 0.04885 0.05420 0.05499 Eigenvalues --- 0.05535 0.05569 0.05638 0.05865 0.06683 Eigenvalues --- 0.07608 0.08093 0.08282 0.12142 0.15460 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16006 0.16032 0.16158 0.16595 Eigenvalues --- 0.18029 0.20375 0.21910 0.23365 0.26457 Eigenvalues --- 0.27462 0.28998 0.29174 0.29411 0.31832 Eigenvalues --- 0.32678 0.33799 0.33943 0.33986 0.34150 Eigenvalues --- 0.34219 0.34242 0.34268 0.34287 0.34308 Eigenvalues --- 0.34326 0.34680 0.36344 0.37523 0.38564 Eigenvalues --- 0.44415 0.51733 0.59876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.65332367D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48548 0.51452 Iteration 1 RMS(Cart)= 0.02029318 RMS(Int)= 0.00067377 Iteration 2 RMS(Cart)= 0.00066998 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04797 0.00081 -0.00087 0.00229 0.00143 2.04939 R2 2.05619 0.00049 -0.00057 0.00143 0.00085 2.05705 R3 2.05788 0.00030 -0.00098 0.00158 0.00059 2.05847 R4 2.87288 -0.00057 -0.00445 0.00404 -0.00042 2.87247 R5 2.94045 0.00052 -0.00583 0.00553 -0.00030 2.94014 R6 2.87823 -0.00109 -0.00477 0.00435 -0.00042 2.87781 R7 2.78579 -0.00022 -0.00027 -0.00084 -0.00112 2.78467 R8 2.06742 0.00013 -0.00086 0.00126 0.00040 2.06781 R9 2.88477 -0.00095 -0.00511 0.00467 -0.00044 2.88433 R10 2.67127 -0.00060 -0.00143 0.00040 -0.00103 2.67024 R11 2.06168 0.00055 -0.00060 0.00132 0.00073 2.06241 R12 2.05789 0.00050 -0.00083 0.00175 0.00092 2.05880 R13 2.87698 -0.00018 -0.00306 0.00343 0.00038 2.87736 R14 2.05620 0.00030 -0.00102 0.00163 0.00061 2.05681 R15 2.06150 0.00031 -0.00110 0.00174 0.00064 2.06215 R16 2.05770 0.00026 -0.00107 0.00164 0.00057 2.05827 R17 2.05581 0.00040 -0.00062 0.00123 0.00061 2.05642 R18 2.05758 0.00024 -0.00101 0.00157 0.00056 2.05814 R19 2.05694 0.00033 -0.00102 0.00164 0.00062 2.05756 R20 2.44783 0.00162 0.00033 0.00100 0.00133 2.44916 R21 2.68990 -0.00145 0.00051 -0.00228 -0.00177 2.68813 R22 1.82822 0.00116 -0.00139 0.00224 0.00085 1.82907 A1 1.88630 0.00014 0.00081 -0.00060 0.00021 1.88651 A2 1.90493 0.00020 0.00145 -0.00138 0.00007 1.90500 A3 1.96864 -0.00047 -0.00212 0.00025 -0.00188 1.96677 A4 1.88610 0.00014 0.00150 -0.00053 0.00096 1.88707 A5 1.90451 0.00002 -0.00091 0.00133 0.00043 1.90494 A6 1.91150 -0.00002 -0.00057 0.00089 0.00032 1.91181 A7 2.02272 -0.00099 -0.00067 -0.00377 -0.00443 2.01830 A8 1.93422 0.00135 0.00027 0.00168 0.00195 1.93617 A9 1.91300 -0.00095 -0.00004 -0.00288 -0.00290 1.91010 A10 1.91652 -0.00093 -0.00262 0.00247 -0.00016 1.91636 A11 1.87901 0.00236 0.00490 0.00085 0.00574 1.88475 A12 1.78214 -0.00079 -0.00182 0.00234 0.00051 1.78265 A13 1.85871 0.00026 0.00114 0.00267 0.00382 1.86253 A14 1.98009 -0.00236 -0.00497 0.00038 -0.00460 1.97549 A15 1.99566 0.00259 0.00325 -0.00393 -0.00068 1.99498 A16 1.90206 0.00088 0.00247 0.00018 0.00265 1.90471 A17 1.74875 -0.00042 0.00011 0.00200 0.00212 1.75087 A18 1.95867 -0.00066 -0.00107 -0.00066 -0.00174 1.95693 A19 1.90320 -0.00010 -0.00082 0.00013 -0.00069 1.90252 A20 1.89548 0.00011 -0.00055 0.00069 0.00013 1.89561 A21 1.96047 -0.00042 -0.00195 0.00142 -0.00053 1.95994 A22 1.86688 -0.00006 0.00140 -0.00158 -0.00018 1.86669 A23 1.91693 0.00032 0.00122 -0.00051 0.00072 1.91765 A24 1.91837 0.00017 0.00082 -0.00028 0.00055 1.91892 A25 1.93228 0.00003 -0.00065 0.00102 0.00038 1.93265 A26 1.94005 0.00006 -0.00048 0.00075 0.00027 1.94033 A27 1.93363 -0.00031 -0.00152 0.00078 -0.00073 1.93290 A28 1.88420 0.00000 0.00096 -0.00099 -0.00003 1.88416 A29 1.88826 0.00013 0.00105 -0.00097 0.00009 1.88835 A30 1.88349 0.00010 0.00077 -0.00074 0.00003 1.88353 A31 1.92628 -0.00057 -0.00205 0.00122 -0.00083 1.92545 A32 1.93373 -0.00006 -0.00068 0.00072 0.00004 1.93377 A33 1.92501 0.00004 -0.00063 0.00067 0.00004 1.92505 A34 1.89369 0.00028 0.00093 -0.00056 0.00037 1.89407 A35 1.88848 0.00026 0.00127 -0.00094 0.00034 1.88882 A36 1.89558 0.00008 0.00127 -0.00121 0.00006 1.89564 A37 2.00902 -0.00130 -0.00614 0.00167 -0.00447 2.00456 A38 1.93795 -0.00234 -0.00616 0.00041 -0.00575 1.93220 A39 1.75496 -0.00386 -0.01171 0.00347 -0.00824 1.74672 D1 0.89782 0.00086 0.01298 -0.01260 0.00039 0.89821 D2 3.09676 -0.00004 0.00905 -0.01082 -0.00177 3.09499 D3 -1.23262 -0.00079 0.00699 -0.00871 -0.00172 -1.23434 D4 -1.19881 0.00097 0.01395 -0.01291 0.00104 -1.19777 D5 1.00012 0.00006 0.01002 -0.01114 -0.00112 0.99901 D6 2.95393 -0.00069 0.00796 -0.00902 -0.00107 2.95287 D7 3.02300 0.00079 0.01300 -0.01357 -0.00056 3.02243 D8 -1.06125 -0.00012 0.00907 -0.01179 -0.00272 -1.06397 D9 0.89256 -0.00087 0.00701 -0.00967 -0.00267 0.88989 D10 2.87608 -0.00005 0.01029 -0.00674 0.00355 2.87963 D11 0.78375 0.00008 0.00941 -0.00898 0.00044 0.78419 D12 -1.49300 0.00083 0.01266 -0.00465 0.00801 -1.48499 D13 0.66821 -0.00031 0.01273 -0.00815 0.00458 0.67279 D14 -1.42411 -0.00018 0.01185 -0.01039 0.00146 -1.42265 D15 2.58232 0.00057 0.01510 -0.00606 0.00904 2.59135 D16 -1.25873 -0.00013 0.01365 -0.01247 0.00116 -1.25756 D17 2.93213 0.00000 0.01277 -0.01471 -0.00195 2.93018 D18 0.65538 0.00075 0.01602 -0.01038 0.00562 0.66100 D19 -1.19790 -0.00002 0.00214 -0.00303 -0.00088 -1.19878 D20 2.98736 0.00005 0.00276 -0.00360 -0.00083 2.98653 D21 0.88791 -0.00003 0.00203 -0.00299 -0.00096 0.88695 D22 1.05908 -0.00100 -0.00058 -0.00477 -0.00535 1.05373 D23 -1.03885 -0.00093 0.00004 -0.00534 -0.00530 -1.04414 D24 -3.13830 -0.00102 -0.00069 -0.00473 -0.00542 3.13947 D25 3.04909 0.00092 0.00304 -0.00169 0.00135 3.05045 D26 0.95117 0.00099 0.00366 -0.00225 0.00140 0.95257 D27 -1.14828 0.00091 0.00293 -0.00165 0.00128 -1.14700 D28 0.90652 -0.00160 -0.03480 -0.04899 -0.08380 0.82272 D29 -1.30766 -0.00135 -0.03732 -0.04293 -0.08024 -1.38790 D30 2.95798 -0.00087 -0.03545 -0.04709 -0.08255 2.87543 D31 0.82767 -0.00050 -0.00028 0.00818 0.00791 0.83558 D32 -1.20082 -0.00044 -0.00119 0.00962 0.00843 -1.19239 D33 2.95680 -0.00045 -0.00059 0.00857 0.00799 2.96478 D34 -1.23980 0.00005 -0.00026 0.00446 0.00420 -1.23560 D35 3.01489 0.00011 -0.00118 0.00589 0.00472 3.01961 D36 0.88932 0.00010 -0.00057 0.00484 0.00428 0.89360 D37 3.12276 0.00040 -0.00123 0.00230 0.00107 3.12383 D38 1.09427 0.00046 -0.00214 0.00374 0.00159 1.09586 D39 -1.03130 0.00045 -0.00153 0.00269 0.00115 -1.03015 D40 1.22393 -0.00079 0.00073 -0.01803 -0.01729 1.20664 D41 -3.07909 0.00029 0.00341 -0.01530 -0.01189 -3.09098 D42 -1.06329 0.00081 0.00589 -0.01428 -0.00839 -1.07169 D43 1.03427 0.00008 -0.00074 0.00216 0.00141 1.03569 D44 -1.05982 0.00003 -0.00120 0.00223 0.00102 -1.05880 D45 3.12925 0.00006 -0.00084 0.00213 0.00129 3.13054 D46 -3.12761 -0.00011 -0.00224 0.00292 0.00068 -3.12693 D47 1.06147 -0.00016 -0.00270 0.00299 0.00029 1.06177 D48 -1.03264 -0.00013 -0.00234 0.00290 0.00056 -1.03208 D49 -1.07820 0.00011 0.00069 0.00053 0.00122 -1.07698 D50 3.11089 0.00006 0.00023 0.00060 0.00083 3.11172 D51 1.01678 0.00009 0.00059 0.00050 0.00109 1.01787 D52 -1.63671 -0.00088 -0.01524 -0.02876 -0.04400 -1.68070 Item Value Threshold Converged? Maximum Force 0.003855 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.117448 0.001800 NO RMS Displacement 0.020294 0.001200 NO Predicted change in Energy=-2.439044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.860709 -0.449641 1.909694 2 6 0 1.072498 0.541413 1.523585 3 1 0 0.435928 1.251688 2.048192 4 1 0 2.110224 0.794070 1.737718 5 6 0 0.819676 0.654724 0.029003 6 6 0 -0.574998 0.165349 -0.456887 7 1 0 -0.708451 0.552584 -1.471578 8 6 0 -1.723331 0.655898 0.420810 9 1 0 -1.605862 1.727037 0.593930 10 1 0 -1.651838 0.167400 1.391999 11 6 0 -3.085127 0.378391 -0.201212 12 1 0 -3.223087 -0.688539 -0.366380 13 1 0 -3.189678 0.883909 -1.162632 14 1 0 -3.885197 0.727978 0.449950 15 6 0 1.066076 2.076332 -0.458285 16 1 0 0.306246 2.748071 -0.063791 17 1 0 1.037759 2.122630 -1.546052 18 1 0 2.039720 2.427885 -0.120732 19 8 0 1.848783 -0.105982 -0.701560 20 8 0 2.069689 -1.299260 -0.246579 21 8 0 -0.650165 -1.223833 -0.704238 22 8 0 -0.565927 -1.956582 0.512100 23 1 0 0.378385 -2.168912 0.516900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084492 0.000000 3 H 1.759018 1.088542 0.000000 4 H 1.771351 1.089296 1.763258 0.000000 5 C 2.181354 1.520045 2.140270 2.145843 0.000000 6 C 2.835520 2.603447 2.911619 3.524486 1.555858 7 H 3.860015 3.484667 3.766580 4.278180 2.144142 8 C 3.180606 3.007637 2.768707 4.055797 2.573014 9 H 3.543040 3.073040 2.551419 3.998496 2.711500 10 H 2.638492 2.753036 2.442342 3.829536 2.864197 11 C 4.550955 4.504148 4.268524 5.560928 3.921333 12 H 4.681343 4.851474 4.794061 5.921956 4.278389 13 H 5.255775 5.049674 4.856919 6.042273 4.188966 14 H 5.103064 5.076045 4.636892 6.132519 4.724235 15 C 3.468435 2.506756 2.712849 2.748976 1.522870 16 H 3.798346 2.824224 2.591611 3.212147 2.157388 17 H 4.311625 3.453133 3.746910 3.701135 2.164049 18 H 3.713873 2.682922 2.942757 2.475511 2.157551 19 O 2.813013 2.443975 3.376472 2.613145 1.473586 20 O 2.614000 2.741523 3.800327 2.884634 2.335921 21 O 3.116849 3.323681 3.857936 4.201765 2.495405 22 O 2.501885 3.153969 3.695442 4.028649 2.995362 23 H 2.264597 2.973394 3.748155 3.642654 2.899258 6 7 8 9 10 6 C 0.000000 7 H 1.094238 0.000000 8 C 1.526322 2.149835 0.000000 9 H 2.146104 2.539883 1.091379 0.000000 10 H 2.139619 3.039477 1.089472 1.752568 0.000000 11 C 2.532095 2.700512 1.522633 2.153908 2.153407 12 H 2.783827 3.014174 2.162509 3.061473 2.508655 13 H 2.801955 2.522244 2.170126 2.510945 3.066672 14 H 3.477976 3.716820 2.163263 2.492833 2.487890 15 C 2.518924 2.549022 3.251343 2.892821 3.801924 16 H 2.757094 2.798506 2.954862 2.265229 3.551518 17 H 2.760111 2.349434 3.693707 3.424142 4.437229 18 H 3.474020 3.590818 4.194492 3.780502 4.585384 19 O 2.451163 2.750650 3.821018 4.119809 4.088040 20 O 3.030459 3.556404 4.319150 4.834728 4.322706 21 O 1.413032 1.935940 2.439428 3.362474 2.707968 22 O 2.332726 3.201750 2.858840 3.828473 2.542582 23 H 2.702957 3.541439 3.522214 4.372823 3.216512 11 12 13 14 15 11 C 0.000000 12 H 1.088418 0.000000 13 H 1.091240 1.762874 0.000000 14 H 1.089190 1.763889 1.763088 0.000000 15 C 4.492391 5.103908 4.475424 5.211338 0.000000 16 H 4.139526 4.935386 4.111452 4.681121 1.088209 17 H 4.674308 5.239189 4.421839 5.492228 1.089121 18 H 5.520051 6.121239 5.551218 6.190315 1.088813 19 O 4.982814 5.116208 5.155439 5.907621 2.331160 20 O 5.421135 5.329241 5.767696 6.328942 3.527985 21 O 2.957905 2.649645 3.331941 3.950589 3.727876 22 O 3.508174 3.072484 4.213927 4.269458 4.457519 23 H 4.358940 3.992779 4.987144 5.155054 4.409762 16 17 18 19 20 16 H 0.000000 17 H 1.767310 0.000000 18 H 1.763716 1.768797 0.000000 19 O 3.306325 2.517467 2.606588 0.000000 20 O 4.418600 3.803004 3.729389 1.296040 0.000000 21 O 4.135325 3.841426 4.572855 2.737578 2.759120 22 O 4.819346 4.842290 5.139399 3.275441 2.820308 23 H 4.951679 4.807065 4.929214 2.811120 2.049318 21 22 23 21 O 0.000000 22 O 1.422496 0.000000 23 H 1.855334 0.967901 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 0.865013 -0.442634 1.911025 2 6 0 1.075172 0.546737 1.519744 3 1 0 0.438925 1.258957 2.042101 4 1 0 2.113062 0.801370 1.730720 5 6 0 0.819468 0.652599 0.025105 6 6 0 -0.575657 0.159615 -0.455817 7 1 0 -0.711351 0.541824 -1.472114 8 6 0 -1.722807 0.653350 0.421641 9 1 0 -1.606001 1.725419 0.589369 10 1 0 -1.649058 0.169612 1.395041 11 6 0 -3.085501 0.371603 -0.196497 12 1 0 -3.222786 -0.696237 -0.356255 13 1 0 -3.192303 0.872377 -1.160148 14 1 0 -3.884680 0.723601 0.454461 15 6 0 1.063654 2.072062 -0.469497 16 1 0 0.303942 2.745006 -0.076835 17 1 0 1.033272 2.113081 -1.557420 18 1 0 2.037600 2.426127 -0.135460 19 8 0 1.847914 -0.110688 -0.703694 20 8 0 2.070763 -1.301553 -0.243371 21 8 0 -0.650005 -1.230813 -0.696319 22 8 0 -0.562833 -1.957603 0.523382 23 1 0 0.381681 -2.169048 0.527448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7678581 1.1156453 0.8614362 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 624.2139310599 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 = 624.1970705430 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004294 -0.000079 -0.005017 Ang= -0.76 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) = -537.182059504 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000034792 0.000122638 -0.000130240 2 6 -0.000267088 0.000083312 0.000173309 3 1 -0.000107487 0.000183423 -0.000041711 4 1 0.000088814 0.000042061 -0.000058877 5 6 -0.000181825 0.000343209 0.000715643 6 6 -0.000120973 0.000296935 0.000452112 7 1 0.000018986 -0.000064147 0.000019978 8 6 0.000175404 -0.000129171 0.000033079 9 1 0.000141564 0.000239728 -0.000033685 10 1 0.000035681 -0.000075322 0.000056468 11 6 0.000286103 -0.000086279 -0.000148000 12 1 0.000025617 -0.000078379 -0.000007490 13 1 -0.000000239 0.000040216 -0.000068433 14 1 0.000039897 0.000081718 0.000123757 15 6 0.000038011 -0.000573076 0.000086997 16 1 -0.000279407 -0.000082217 0.000098009 17 1 -0.000013427 -0.000084438 -0.000108715 18 1 0.000085295 -0.000039228 0.000069766 19 8 0.000315682 0.000953172 -0.000927982 20 8 -0.000116997 -0.000823334 -0.000104203 21 8 0.000545173 -0.000240824 -0.001048452 22 8 -0.000981066 -0.000466457 0.000945071 23 1 0.000307072 0.000356461 -0.000096402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048452 RMS 0.000345923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804891 RMS 0.000261799 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 3 2 5 4 6 7 8 DE= -1.79D-04 DEPred=-2.44D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4090D-02 4.6075D-01 Trust test= 7.33D-01 RLast= 1.54D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00327 0.00334 0.00349 0.00371 Eigenvalues --- 0.01087 0.01286 0.03249 0.03533 0.04166 Eigenvalues --- 0.04336 0.04806 0.04933 0.05432 0.05500 Eigenvalues --- 0.05537 0.05572 0.05641 0.05863 0.07361 Eigenvalues --- 0.07701 0.08269 0.08386 0.12137 0.15734 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16084 0.16160 0.16771 Eigenvalues --- 0.17990 0.20235 0.21934 0.23451 0.26339 Eigenvalues --- 0.28667 0.29119 0.29181 0.29561 0.32178 Eigenvalues --- 0.32519 0.33810 0.33902 0.33972 0.34151 Eigenvalues --- 0.34217 0.34238 0.34263 0.34286 0.34308 Eigenvalues --- 0.34326 0.34479 0.35680 0.36972 0.39739 Eigenvalues --- 0.44869 0.51825 0.59373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.05326327D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57153 0.20566 0.22281 Iteration 1 RMS(Cart)= 0.00916181 RMS(Int)= 0.00007968 Iteration 2 RMS(Cart)= 0.00008255 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04939 -0.00015 -0.00099 0.00093 -0.00005 2.04934 R2 2.05705 0.00016 -0.00061 0.00114 0.00052 2.05757 R3 2.05847 0.00008 -0.00068 0.00099 0.00031 2.05878 R4 2.87247 -0.00014 -0.00175 0.00131 -0.00044 2.87203 R5 2.94014 -0.00045 -0.00239 0.00091 -0.00149 2.93866 R6 2.87781 -0.00080 -0.00189 0.00003 -0.00185 2.87595 R7 2.78467 0.00058 0.00036 0.00092 0.00128 2.78595 R8 2.06781 -0.00004 -0.00054 0.00061 0.00007 2.06788 R9 2.88433 -0.00056 -0.00202 0.00063 -0.00139 2.88294 R10 2.67024 0.00039 -0.00018 0.00124 0.00107 2.67131 R11 2.06241 0.00025 -0.00057 0.00123 0.00066 2.06307 R12 2.05880 0.00009 -0.00075 0.00109 0.00033 2.05914 R13 2.87736 -0.00026 -0.00149 0.00103 -0.00045 2.87691 R14 2.05681 0.00007 -0.00070 0.00100 0.00030 2.05711 R15 2.06215 0.00008 -0.00075 0.00107 0.00032 2.06246 R16 2.05827 0.00007 -0.00071 0.00102 0.00032 2.05859 R17 2.05642 0.00018 -0.00053 0.00104 0.00051 2.05693 R18 2.05814 0.00010 -0.00068 0.00102 0.00034 2.05848 R19 2.05756 0.00009 -0.00071 0.00103 0.00032 2.05788 R20 2.44916 0.00070 -0.00043 0.00233 0.00191 2.45107 R21 2.68813 0.00074 0.00098 0.00124 0.00222 2.69035 R22 1.82907 0.00022 -0.00097 0.00174 0.00077 1.82984 A1 1.88651 0.00012 0.00026 0.00003 0.00029 1.88680 A2 1.90500 0.00010 0.00060 -0.00006 0.00054 1.90554 A3 1.96677 -0.00007 -0.00012 -0.00009 -0.00021 1.96656 A4 1.88707 0.00009 0.00024 0.00019 0.00043 1.88749 A5 1.90494 -0.00017 -0.00058 -0.00015 -0.00072 1.90421 A6 1.91181 -0.00006 -0.00038 0.00010 -0.00029 1.91153 A7 2.01830 -0.00006 0.00161 -0.00168 -0.00007 2.01823 A8 1.93617 -0.00014 -0.00072 0.00014 -0.00058 1.93558 A9 1.91010 0.00060 0.00123 0.00206 0.00329 1.91338 A10 1.91636 0.00010 -0.00107 -0.00014 -0.00121 1.91515 A11 1.88475 -0.00027 -0.00034 0.00015 -0.00019 1.88456 A12 1.78265 -0.00024 -0.00101 -0.00031 -0.00132 1.78133 A13 1.86253 -0.00009 -0.00114 0.00074 -0.00040 1.86212 A14 1.97549 -0.00027 -0.00018 -0.00179 -0.00197 1.97352 A15 1.99498 0.00023 0.00170 -0.00024 0.00146 1.99644 A16 1.90471 0.00015 -0.00007 0.00099 0.00092 1.90564 A17 1.75087 -0.00001 -0.00086 0.00043 -0.00043 1.75043 A18 1.95693 0.00003 0.00028 0.00030 0.00059 1.95751 A19 1.90252 -0.00001 -0.00006 -0.00059 -0.00065 1.90187 A20 1.89561 0.00008 -0.00030 0.00040 0.00010 1.89571 A21 1.95994 -0.00028 -0.00062 -0.00053 -0.00114 1.95879 A22 1.86669 -0.00002 0.00068 -0.00005 0.00063 1.86733 A23 1.91765 0.00015 0.00022 0.00036 0.00058 1.91823 A24 1.91892 0.00010 0.00012 0.00042 0.00054 1.91946 A25 1.93265 -0.00001 -0.00044 0.00047 0.00003 1.93269 A26 1.94033 0.00003 -0.00033 0.00049 0.00016 1.94049 A27 1.93290 -0.00019 -0.00034 -0.00077 -0.00112 1.93178 A28 1.88416 0.00002 0.00043 -0.00011 0.00032 1.88448 A29 1.88835 0.00010 0.00042 0.00002 0.00043 1.88878 A30 1.88353 0.00007 0.00032 -0.00010 0.00022 1.88374 A31 1.92545 -0.00030 -0.00053 -0.00088 -0.00141 1.92404 A32 1.93377 -0.00006 -0.00031 0.00000 -0.00032 1.93346 A33 1.92505 -0.00003 -0.00029 0.00025 -0.00003 1.92502 A34 1.89407 0.00014 0.00024 0.00015 0.00039 1.89446 A35 1.88882 0.00018 0.00041 0.00047 0.00088 1.88970 A36 1.89564 0.00008 0.00052 0.00003 0.00055 1.89619 A37 2.00456 0.00027 -0.00075 -0.00136 -0.00211 2.00245 A38 1.93220 -0.00080 -0.00020 -0.00178 -0.00199 1.93021 A39 1.74672 -0.00053 -0.00154 -0.00363 -0.00517 1.74155 D1 0.89821 0.00001 0.00546 -0.00436 0.00110 0.89930 D2 3.09499 -0.00004 0.00468 -0.00581 -0.00113 3.09385 D3 -1.23434 -0.00007 0.00377 -0.00497 -0.00120 -1.23554 D4 -1.19777 0.00001 0.00559 -0.00423 0.00136 -1.19641 D5 0.99901 -0.00003 0.00482 -0.00568 -0.00087 0.99814 D6 2.95287 -0.00006 0.00390 -0.00484 -0.00094 2.95193 D7 3.02243 0.00004 0.00587 -0.00443 0.00144 3.02387 D8 -1.06397 0.00000 0.00509 -0.00589 -0.00079 -1.06476 D9 0.88989 -0.00003 0.00418 -0.00504 -0.00086 0.88903 D10 2.87963 -0.00012 0.00293 0.00218 0.00511 2.88474 D11 0.78419 -0.00008 0.00389 0.00152 0.00540 0.78960 D12 -1.48499 -0.00008 0.00205 0.00301 0.00506 -1.47993 D13 0.67279 0.00004 0.00355 0.00346 0.00701 0.67979 D14 -1.42265 0.00008 0.00450 0.00280 0.00730 -1.41535 D15 2.59135 0.00009 0.00267 0.00429 0.00695 2.59831 D16 -1.25756 0.00041 0.00541 0.00381 0.00922 -1.24834 D17 2.93018 0.00045 0.00636 0.00315 0.00952 2.93970 D18 0.66100 0.00046 0.00453 0.00464 0.00917 0.67017 D19 -1.19878 0.00016 0.00131 -0.00319 -0.00189 -1.20067 D20 2.98653 0.00022 0.00155 -0.00280 -0.00125 2.98528 D21 0.88695 0.00018 0.00129 -0.00300 -0.00171 0.88524 D22 1.05373 0.00004 0.00204 -0.00542 -0.00338 1.05036 D23 -1.04414 0.00010 0.00229 -0.00502 -0.00274 -1.04688 D24 3.13947 0.00006 0.00202 -0.00523 -0.00320 3.13626 D25 3.05045 -0.00035 0.00074 -0.00546 -0.00472 3.04573 D26 0.95257 -0.00028 0.00098 -0.00507 -0.00408 0.94849 D27 -1.14700 -0.00033 0.00072 -0.00527 -0.00455 -1.15155 D28 0.82272 0.00039 0.02083 0.00847 0.02931 0.85203 D29 -1.38790 0.00025 0.01822 0.00911 0.02732 -1.36058 D30 2.87543 0.00036 0.02002 0.00935 0.02937 2.90480 D31 0.83558 -0.00009 -0.00351 0.00222 -0.00129 0.83429 D32 -1.19239 -0.00011 -0.00413 0.00238 -0.00175 -1.19414 D33 2.96478 -0.00010 -0.00368 0.00192 -0.00176 2.96302 D34 -1.23560 0.00009 -0.00191 0.00174 -0.00017 -1.23578 D35 3.01961 0.00008 -0.00253 0.00190 -0.00063 3.01898 D36 0.89360 0.00008 -0.00208 0.00144 -0.00064 0.89296 D37 3.12383 0.00000 -0.00099 0.00052 -0.00048 3.12336 D38 1.09586 -0.00001 -0.00161 0.00068 -0.00093 1.09492 D39 -1.03015 0.00000 -0.00116 0.00022 -0.00094 -1.03109 D40 1.20664 0.00048 0.00773 0.00238 0.01011 1.21675 D41 -3.09098 0.00046 0.00657 0.00339 0.00997 -3.08102 D42 -1.07169 0.00063 0.00615 0.00488 0.01103 -1.06066 D43 1.03569 0.00004 -0.00093 0.00165 0.00072 1.03641 D44 -1.05880 0.00001 -0.00096 0.00115 0.00019 -1.05861 D45 3.13054 0.00003 -0.00092 0.00147 0.00056 3.13109 D46 -3.12693 -0.00006 -0.00126 0.00080 -0.00046 -3.12739 D47 1.06177 -0.00009 -0.00129 0.00030 -0.00099 1.06077 D48 -1.03208 -0.00007 -0.00125 0.00062 -0.00063 -1.03271 D49 -1.07698 0.00006 -0.00022 0.00121 0.00098 -1.07600 D50 3.11172 0.00003 -0.00025 0.00071 0.00046 3.11217 D51 1.01787 0.00005 -0.00021 0.00103 0.00082 1.01869 D52 -1.68070 0.00056 0.01225 -0.01682 -0.00457 -1.68527 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.054109 0.001800 NO RMS Displacement 0.009182 0.001200 NO Predicted change in Energy=-3.775745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.866689 -0.451616 1.908551 2 6 0 1.074757 0.540796 1.523988 3 1 0 0.434844 1.248171 2.049019 4 1 0 2.111635 0.797532 1.738220 5 6 0 0.821522 0.655134 0.029789 6 6 0 -0.571183 0.162753 -0.456191 7 1 0 -0.703201 0.546546 -1.472414 8 6 0 -1.718873 0.656561 0.419239 9 1 0 -1.599955 1.728440 0.588951 10 1 0 -1.648482 0.170450 1.391904 11 6 0 -3.079661 0.378258 -0.204043 12 1 0 -3.218321 -0.689229 -0.366025 13 1 0 -3.182564 0.881196 -1.167183 14 1 0 -3.879810 0.730927 0.445639 15 6 0 1.061022 2.078011 -0.454163 16 1 0 0.295946 2.743902 -0.059145 17 1 0 1.033883 2.125891 -1.542072 18 1 0 2.032316 2.434180 -0.114143 19 8 0 1.852874 -0.098389 -0.706397 20 8 0 2.054871 -1.304876 -0.275212 21 8 0 -0.646405 -1.227700 -0.699574 22 8 0 -0.576937 -1.954474 0.522641 23 1 0 0.367064 -2.169853 0.532578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084464 0.000000 3 H 1.759403 1.088819 0.000000 4 H 1.771799 1.089460 1.763888 0.000000 5 C 2.180981 1.519813 2.139744 2.145554 0.000000 6 C 2.834948 2.602526 2.909691 3.523619 1.555070 7 H 3.858990 3.484192 3.766685 4.277203 2.143173 8 C 3.182960 3.006366 2.764901 4.053686 2.570074 9 H 3.546593 3.072276 2.550072 3.995411 2.707065 10 H 2.641964 2.751478 2.435883 3.827746 2.862026 11 C 4.552519 4.502411 4.264362 5.558573 3.917981 12 H 4.681609 4.849292 4.788692 5.920028 4.276016 13 H 5.256708 5.048075 4.854304 6.039611 4.185278 14 H 5.105660 5.074122 4.631911 6.129650 4.720297 15 C 3.466871 2.505254 2.710471 2.747718 1.521890 16 H 3.795907 2.822504 2.588602 3.211791 2.155711 17 H 4.310255 3.451800 3.745020 3.699514 2.163093 18 H 3.711845 2.680539 2.939014 2.473086 2.156790 19 O 2.816963 2.447169 3.378809 2.616444 1.474263 20 O 2.628432 2.757581 3.813737 2.911572 2.335769 21 O 3.113531 3.321777 3.854063 4.201331 2.496366 22 O 2.502675 3.155497 3.689237 4.034797 3.001441 23 H 2.257270 2.971758 3.739930 3.647256 2.905147 6 7 8 9 10 6 C 0.000000 7 H 1.094274 0.000000 8 C 1.525587 2.149894 0.000000 9 H 2.145243 2.539738 1.091727 0.000000 10 H 2.139179 3.039625 1.089649 1.753403 0.000000 11 C 2.530313 2.699009 1.522393 2.154382 2.153719 12 H 2.782327 3.012817 2.162437 3.062060 2.508736 13 H 2.800175 2.520396 2.170159 2.511270 3.067164 14 H 3.476080 3.715342 2.162378 2.492651 2.487645 15 C 2.516407 2.548471 3.242092 2.879424 3.793172 16 H 2.751706 2.797141 2.940295 2.246249 3.536806 17 H 2.758493 2.348754 3.685558 3.411207 4.430242 18 H 3.471970 3.590420 4.185193 3.766404 4.576125 19 O 2.450887 2.745222 3.820259 4.115490 4.090798 20 O 3.013777 3.531009 4.309367 4.827582 4.320959 21 O 1.413596 1.936093 2.439748 3.362784 2.707999 22 O 2.332552 3.201764 2.851704 3.822934 2.533600 23 H 2.701671 3.541792 3.514626 4.366811 3.205914 11 12 13 14 15 11 C 0.000000 12 H 1.088574 0.000000 13 H 1.091409 1.763340 0.000000 14 H 1.089358 1.764429 1.763499 0.000000 15 C 4.482965 5.096877 4.466406 5.199625 0.000000 16 H 4.124559 4.922462 4.098470 4.663026 1.088481 17 H 4.665382 5.233472 4.412282 5.480994 1.089301 18 H 5.510645 6.114598 5.542168 6.177998 1.088982 19 O 4.980909 5.116831 5.150490 5.905812 2.329671 20 O 5.403835 5.309786 5.745020 6.315423 3.530394 21 O 2.957261 2.648766 3.331397 3.950018 3.728706 22 O 3.497620 3.060635 4.205452 4.257497 4.460716 23 H 4.349184 3.981799 4.979754 5.143736 4.415833 16 17 18 19 20 16 H 0.000000 17 H 1.767926 0.000000 18 H 1.764633 1.769433 0.000000 19 O 3.304780 2.513269 2.607080 0.000000 20 O 4.419627 3.797040 3.742592 1.297048 0.000000 21 O 4.131802 3.844443 4.574673 2.742586 2.735495 22 O 4.814056 4.848419 5.145287 3.295385 2.825767 23 H 4.949766 4.816870 4.938464 2.834370 2.061408 21 22 23 21 O 0.000000 22 O 1.423670 0.000000 23 H 1.852828 0.968310 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 0.864749 -0.444047 1.914664 2 6 0 1.075649 0.545277 1.523739 3 1 0 0.436955 1.257691 2.043414 4 1 0 2.112941 0.800878 1.737320 5 6 0 0.824196 0.650319 0.028557 6 6 0 -0.569230 0.158150 -0.455566 7 1 0 -0.699282 0.535514 -1.474447 8 6 0 -1.716577 0.660576 0.415399 9 1 0 -1.595188 1.733262 0.578118 10 1 0 -1.648360 0.180759 1.391338 11 6 0 -3.077421 0.381490 -0.207411 12 1 0 -3.218550 -0.686705 -0.362449 13 1 0 -3.178118 0.878277 -1.173970 14 1 0 -3.877349 0.740428 0.439102 15 6 0 1.067688 2.069360 -0.464578 16 1 0 0.303861 2.739736 -0.074766 17 1 0 1.041759 2.110086 -1.552808 18 1 0 2.039516 2.425388 -0.125938 19 8 0 1.854425 -0.110606 -0.701562 20 8 0 2.053015 -1.314698 -0.262178 21 8 0 -0.647635 -1.233699 -0.689797 22 8 0 -0.581185 -1.952515 0.537283 23 1 0 0.362271 -2.170144 0.549611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7636660 1.1184117 0.8630431 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 624.3183318973 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 = 624.3014621927 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000551 0.000624 0.001989 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -537.182094604 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000007649 0.000065056 -0.000048857 2 6 0.000109400 -0.000091153 0.000055193 3 1 0.000054776 0.000004306 -0.000058404 4 1 -0.000015091 0.000009479 -0.000022578 5 6 0.000137339 -0.000051226 -0.000151246 6 6 -0.000002908 -0.000008822 0.000096903 7 1 -0.000008133 -0.000013194 0.000050196 8 6 -0.000052803 -0.000017681 -0.000007199 9 1 -0.000015058 -0.000053634 -0.000029261 10 1 -0.000038764 0.000033020 -0.000089552 11 6 0.000006115 0.000012043 0.000028335 12 1 0.000017906 0.000041723 0.000011112 13 1 0.000014154 -0.000022194 0.000041742 14 1 0.000011626 -0.000007314 -0.000018909 15 6 0.000015314 -0.000015839 0.000028462 16 1 0.000040992 -0.000021667 -0.000034502 17 1 0.000002356 -0.000015758 0.000033391 18 1 -0.000036273 0.000004435 -0.000014394 19 8 -0.000190575 0.000320801 0.000078998 20 8 0.000004262 -0.000180535 0.000143023 21 8 -0.000089891 0.000147883 -0.000142049 22 8 0.000127748 -0.000294725 -0.000039758 23 1 -0.000100141 0.000154997 0.000089353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320801 RMS 0.000086874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313284 RMS 0.000069735 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 3 2 5 4 6 7 8 9 DE= -3.51D-05 DEPred=-3.78D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 1.4142D-01 1.7783D-01 Trust test= 9.30D-01 RLast= 5.93D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00286 0.00323 0.00329 0.00366 0.00411 Eigenvalues --- 0.01163 0.01392 0.03244 0.03537 0.04158 Eigenvalues --- 0.04408 0.04813 0.04952 0.05439 0.05503 Eigenvalues --- 0.05542 0.05576 0.05647 0.05874 0.07207 Eigenvalues --- 0.07698 0.08263 0.08468 0.12117 0.15498 Eigenvalues --- 0.15966 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16018 0.16067 0.16196 0.17077 Eigenvalues --- 0.17989 0.20369 0.21934 0.23747 0.26235 Eigenvalues --- 0.28476 0.29088 0.29142 0.29596 0.32221 Eigenvalues --- 0.32683 0.33786 0.33906 0.33988 0.34152 Eigenvalues --- 0.34215 0.34238 0.34260 0.34284 0.34309 Eigenvalues --- 0.34327 0.34712 0.37143 0.38289 0.41718 Eigenvalues --- 0.45081 0.52071 0.59265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.89526488D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.62203 0.17965 0.09979 0.09853 Iteration 1 RMS(Cart)= 0.00662477 RMS(Int)= 0.00003960 Iteration 2 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04934 -0.00008 -0.00043 0.00033 -0.00010 2.04924 R2 2.05757 -0.00006 -0.00048 0.00051 0.00004 2.05761 R3 2.05878 -0.00002 -0.00042 0.00051 0.00009 2.05887 R4 2.87203 -0.00005 -0.00060 0.00062 0.00002 2.87205 R5 2.93866 0.00013 -0.00049 0.00100 0.00051 2.93916 R6 2.87595 -0.00005 -0.00013 -0.00024 -0.00037 2.87559 R7 2.78595 -0.00031 -0.00031 -0.00002 -0.00033 2.78562 R8 2.06788 -0.00005 -0.00027 0.00023 -0.00004 2.06783 R9 2.88294 0.00000 -0.00037 0.00024 -0.00012 2.88282 R10 2.67131 0.00001 -0.00047 0.00081 0.00034 2.67165 R11 2.06307 -0.00006 -0.00051 0.00059 0.00008 2.06315 R12 2.05914 -0.00010 -0.00047 0.00040 -0.00007 2.05907 R13 2.87691 -0.00007 -0.00049 0.00035 -0.00014 2.87676 R14 2.05711 -0.00004 -0.00043 0.00046 0.00003 2.05714 R15 2.06246 -0.00005 -0.00046 0.00049 0.00003 2.06250 R16 2.05859 -0.00002 -0.00044 0.00051 0.00008 2.05866 R17 2.05693 -0.00005 -0.00043 0.00048 0.00005 2.05698 R18 2.05848 -0.00003 -0.00043 0.00049 0.00005 2.05853 R19 2.05788 -0.00004 -0.00044 0.00050 0.00006 2.05794 R20 2.45107 0.00022 -0.00092 0.00154 0.00062 2.45169 R21 2.69035 0.00012 -0.00039 0.00090 0.00050 2.69085 R22 1.82984 -0.00013 -0.00073 0.00088 0.00015 1.82999 A1 1.88680 0.00004 0.00000 0.00021 0.00022 1.88702 A2 1.90554 0.00003 0.00006 0.00013 0.00019 1.90572 A3 1.96656 -0.00001 0.00004 0.00006 0.00011 1.96667 A4 1.88749 0.00001 -0.00007 0.00002 -0.00005 1.88744 A5 1.90421 -0.00004 0.00002 -0.00030 -0.00029 1.90392 A6 1.91153 -0.00002 -0.00006 -0.00011 -0.00018 1.91135 A7 2.01823 0.00014 0.00078 0.00001 0.00079 2.01902 A8 1.93558 -0.00003 -0.00012 -0.00021 -0.00033 1.93526 A9 1.91338 -0.00011 -0.00067 0.00048 -0.00019 1.91320 A10 1.91515 -0.00006 -0.00001 -0.00040 -0.00041 1.91474 A11 1.88456 -0.00002 -0.00013 0.00054 0.00042 1.88497 A12 1.78133 0.00006 0.00005 -0.00045 -0.00041 1.78092 A13 1.86212 -0.00005 -0.00039 -0.00048 -0.00087 1.86125 A14 1.97352 0.00014 0.00070 -0.00038 0.00032 1.97384 A15 1.99644 -0.00007 0.00021 0.00088 0.00108 1.99753 A16 1.90564 -0.00004 -0.00040 -0.00006 -0.00046 1.90518 A17 1.75043 -0.00002 -0.00024 -0.00078 -0.00102 1.74942 A18 1.95751 0.00002 -0.00008 0.00066 0.00058 1.95810 A19 1.90187 -0.00001 0.00022 -0.00040 -0.00018 1.90169 A20 1.89571 0.00001 -0.00017 0.00036 0.00019 1.89589 A21 1.95879 0.00003 0.00016 -0.00030 -0.00014 1.95866 A22 1.86733 0.00001 0.00006 0.00014 0.00020 1.86753 A23 1.91823 -0.00001 -0.00013 0.00016 0.00003 1.91826 A24 1.91946 -0.00003 -0.00016 0.00007 -0.00008 1.91938 A25 1.93269 -0.00002 -0.00021 0.00014 -0.00007 1.93262 A26 1.94049 -0.00001 -0.00021 0.00022 0.00001 1.94050 A27 1.93178 0.00002 0.00028 -0.00037 -0.00010 1.93168 A28 1.88448 0.00001 0.00007 -0.00004 0.00003 1.88451 A29 1.88878 0.00000 0.00002 0.00006 0.00008 1.88886 A30 1.88374 0.00000 0.00006 -0.00001 0.00005 1.88379 A31 1.92404 0.00002 0.00030 -0.00050 -0.00020 1.92385 A32 1.93346 -0.00003 -0.00002 -0.00017 -0.00019 1.93326 A33 1.92502 0.00003 -0.00012 0.00029 0.00018 1.92519 A34 1.89446 0.00000 -0.00004 0.00006 0.00002 1.89448 A35 1.88970 -0.00002 -0.00016 0.00029 0.00013 1.88983 A36 1.89619 0.00000 0.00002 0.00005 0.00007 1.89626 A37 2.00245 -0.00018 0.00051 -0.00106 -0.00055 2.00190 A38 1.93021 0.00020 0.00071 -0.00012 0.00060 1.93081 A39 1.74155 0.00003 0.00134 -0.00227 -0.00092 1.74063 D1 0.89930 -0.00001 0.00200 -0.00345 -0.00145 0.89785 D2 3.09385 0.00000 0.00251 -0.00417 -0.00166 3.09219 D3 -1.23554 0.00000 0.00213 -0.00456 -0.00243 -1.23797 D4 -1.19641 -0.00003 0.00195 -0.00355 -0.00160 -1.19801 D5 0.99814 -0.00002 0.00247 -0.00427 -0.00181 0.99633 D6 2.95193 -0.00002 0.00209 -0.00466 -0.00257 2.94936 D7 3.02387 0.00000 0.00206 -0.00332 -0.00126 3.02261 D8 -1.06476 0.00001 0.00258 -0.00405 -0.00147 -1.06623 D9 0.88903 0.00000 0.00220 -0.00444 -0.00224 0.88679 D10 2.88474 0.00002 -0.00067 -0.00891 -0.00958 2.87516 D11 0.78960 0.00002 -0.00033 -0.00830 -0.00862 0.78097 D12 -1.47993 -0.00007 -0.00108 -0.00971 -0.01079 -1.49072 D13 0.67979 0.00000 -0.00112 -0.00829 -0.00941 0.67039 D14 -1.41535 0.00000 -0.00078 -0.00767 -0.00845 -1.42380 D15 2.59831 -0.00009 -0.00153 -0.00909 -0.01062 2.58769 D16 -1.24834 -0.00004 -0.00110 -0.00784 -0.00894 -1.25728 D17 2.93970 -0.00003 -0.00076 -0.00722 -0.00799 2.93171 D18 0.67017 -0.00013 -0.00151 -0.00864 -0.01015 0.66002 D19 -1.20067 -0.00008 0.00130 -0.00334 -0.00205 -1.20271 D20 2.98528 -0.00008 0.00117 -0.00298 -0.00182 2.98346 D21 0.88524 -0.00007 0.00123 -0.00312 -0.00189 0.88335 D22 1.05036 0.00003 0.00223 -0.00380 -0.00158 1.04878 D23 -1.04688 0.00004 0.00209 -0.00344 -0.00135 -1.04823 D24 3.13626 0.00004 0.00215 -0.00358 -0.00143 3.13484 D25 3.04573 0.00002 0.00210 -0.00357 -0.00147 3.04426 D26 0.94849 0.00003 0.00197 -0.00321 -0.00124 0.94725 D27 -1.15155 0.00003 0.00203 -0.00334 -0.00132 -1.15287 D28 0.85203 0.00002 -0.00112 -0.00178 -0.00291 0.84912 D29 -1.36058 -0.00007 -0.00156 -0.00250 -0.00406 -1.36464 D30 2.90480 -0.00003 -0.00152 -0.00205 -0.00357 2.90123 D31 0.83429 -0.00001 -0.00113 0.00048 -0.00065 0.83363 D32 -1.19414 -0.00002 -0.00124 0.00034 -0.00090 -1.19504 D33 2.96302 -0.00001 -0.00103 0.00020 -0.00083 2.96219 D34 -1.23578 0.00000 -0.00082 0.00136 0.00055 -1.23523 D35 3.01898 -0.00002 -0.00092 0.00123 0.00030 3.01928 D36 0.89296 -0.00001 -0.00072 0.00109 0.00037 0.89333 D37 3.12336 0.00004 -0.00027 0.00199 0.00172 3.12508 D38 1.09492 0.00002 -0.00037 0.00185 0.00148 1.09640 D39 -1.03109 0.00004 -0.00017 0.00171 0.00154 -1.02955 D40 1.21675 0.00010 -0.00025 0.00427 0.00402 1.22077 D41 -3.08102 0.00000 -0.00075 0.00361 0.00285 -3.07817 D42 -1.06066 -0.00005 -0.00138 0.00339 0.00201 -1.05865 D43 1.03641 0.00000 -0.00070 0.00117 0.00047 1.03688 D44 -1.05861 0.00001 -0.00051 0.00098 0.00047 -1.05814 D45 3.13109 0.00001 -0.00063 0.00110 0.00047 3.13156 D46 -3.12739 0.00000 -0.00039 0.00056 0.00017 -3.12722 D47 1.06077 0.00001 -0.00020 0.00037 0.00017 1.06094 D48 -1.03271 0.00000 -0.00032 0.00049 0.00017 -1.03254 D49 -1.07600 -0.00001 -0.00048 0.00087 0.00039 -1.07561 D50 3.11217 0.00000 -0.00029 0.00068 0.00038 3.11256 D51 1.01869 -0.00001 -0.00041 0.00080 0.00038 1.01907 D52 -1.68527 0.00028 0.00753 0.01267 0.02020 -1.66507 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.027188 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-6.399044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.861652 -0.444979 1.913345 2 6 0 1.073292 0.545235 1.525234 3 1 0 0.435382 1.256882 2.046962 4 1 0 2.110907 0.799480 1.739103 5 6 0 0.821477 0.654988 0.030442 6 6 0 -0.571730 0.163868 -0.456232 7 1 0 -0.704774 0.553502 -1.470071 8 6 0 -1.718961 0.652623 0.422513 9 1 0 -1.600240 1.723713 0.597547 10 1 0 -1.647958 0.161478 1.392561 11 6 0 -3.079906 0.377054 -0.201459 12 1 0 -3.218340 -0.689696 -0.368525 13 1 0 -3.183374 0.884638 -1.162118 14 1 0 -3.879793 0.726434 0.450387 15 6 0 1.063937 2.075767 -0.457568 16 1 0 0.298412 2.743710 -0.066835 17 1 0 1.039636 2.119842 -1.545734 18 1 0 2.034746 2.432095 -0.116232 19 8 0 1.852724 -0.101909 -0.702069 20 8 0 2.055039 -1.306170 -0.263881 21 8 0 -0.647058 -1.225084 -0.709027 22 8 0 -0.580270 -1.960858 0.508254 23 1 0 0.367228 -2.160005 0.527358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084411 0.000000 3 H 1.759514 1.088839 0.000000 4 H 1.771913 1.089507 1.763910 0.000000 5 C 2.181024 1.519822 2.139556 2.145468 0.000000 6 C 2.835521 2.603411 2.911174 3.524208 1.555338 7 H 3.859814 3.483309 3.763539 4.276373 2.142727 8 C 3.175984 3.004031 2.764988 4.052514 2.570516 9 H 3.534892 3.065483 2.542143 3.991237 2.707119 10 H 2.633847 2.751377 2.443043 3.828343 2.863046 11 C 4.547968 4.500978 4.264592 5.557766 3.918139 12 H 4.681149 4.850720 4.793060 5.921201 4.276385 13 H 5.252484 5.045419 4.850995 6.037694 4.184945 14 H 5.098407 5.071605 4.631540 6.128182 4.720529 15 C 3.466455 2.504819 2.708934 2.747802 1.521694 16 H 3.795535 2.822837 2.587964 3.213500 2.155416 17 H 4.309897 3.451284 3.743967 3.698801 2.162804 18 H 3.711185 2.679374 2.935729 2.472550 2.156768 19 O 2.817856 2.446873 3.378216 2.615049 1.474088 20 O 2.627953 2.755443 3.812155 2.906687 2.335475 21 O 3.124357 3.329498 3.863587 4.206967 2.497614 22 O 2.520180 3.170018 3.708506 4.046837 3.005968 23 H 2.259807 2.968603 3.740181 3.642430 2.894383 6 7 8 9 10 6 C 0.000000 7 H 1.094251 0.000000 8 C 1.525521 2.149483 0.000000 9 H 2.145087 2.538956 1.091772 0.000000 10 H 2.139231 3.039399 1.089614 1.753541 0.000000 11 C 2.530080 2.698474 1.522317 2.154370 2.153566 12 H 2.782231 3.012799 2.162336 3.062040 2.508390 13 H 2.799726 2.519512 2.170113 2.511330 3.067058 14 H 3.475877 3.714675 2.162271 2.492505 2.487560 15 C 2.516101 2.543776 3.247215 2.887048 3.800244 16 H 2.750338 2.787915 2.946507 2.255366 3.547692 17 H 2.758505 2.345659 3.692776 3.423378 4.437559 18 H 3.471912 3.587055 4.188925 3.771526 4.581973 19 O 2.451337 2.749580 3.819809 4.116413 4.087986 20 O 3.016278 3.539752 4.307098 4.825279 4.313929 21 O 1.413777 1.935429 2.440316 3.363197 2.709433 22 O 2.333402 3.201761 2.852060 3.824183 2.535008 23 H 2.692485 3.535821 3.503434 4.354207 3.193561 11 12 13 14 15 11 C 0.000000 12 H 1.088591 0.000000 13 H 1.091427 1.763389 0.000000 14 H 1.089398 1.764529 1.763576 0.000000 15 C 4.485828 5.098393 4.467083 5.204377 0.000000 16 H 4.127011 4.924108 4.096172 4.668438 1.088507 17 H 4.670655 5.235427 4.416640 5.488795 1.089329 18 H 5.512724 6.115893 5.542317 6.181594 1.089014 19 O 4.981050 5.115901 5.152398 5.905596 2.328999 20 O 5.404147 5.310322 5.748691 6.313786 3.529490 21 O 2.956894 2.648410 3.330032 3.950094 3.726439 22 O 3.495383 3.056797 4.202753 4.255789 4.464366 23 H 4.341724 3.977525 4.973022 5.135624 4.404230 16 17 18 19 20 16 H 0.000000 17 H 1.767983 0.000000 18 H 1.764766 1.769525 0.000000 19 O 3.304081 2.511784 2.607204 0.000000 20 O 4.418834 3.796281 3.741235 1.297377 0.000000 21 O 4.130090 3.838430 4.573668 2.740526 2.739719 22 O 4.820349 4.847172 5.150372 3.292421 2.823059 23 H 4.940062 4.802805 4.927698 2.820275 2.050317 21 22 23 21 O 0.000000 22 O 1.423938 0.000000 23 H 1.852431 0.968388 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 0.861362 -0.432370 1.920185 2 6 0 1.077098 0.553198 1.522617 3 1 0 0.442211 1.272455 2.037551 4 1 0 2.115785 0.805141 1.733995 5 6 0 0.825610 0.649709 0.026856 6 6 0 -0.569679 0.159780 -0.455032 7 1 0 -0.701186 0.540258 -1.472542 8 6 0 -1.714781 0.661696 0.419059 9 1 0 -1.591575 1.733905 0.583841 10 1 0 -1.645742 0.179552 1.393753 11 6 0 -3.076920 0.385859 -0.202183 12 1 0 -3.219820 -0.681852 -0.359039 13 1 0 -3.178355 0.884666 -1.167645 14 1 0 -3.875283 0.744790 0.446333 15 6 0 1.073954 2.064734 -0.474722 16 1 0 0.311258 2.739571 -0.090353 17 1 0 1.049740 2.098509 -1.563259 18 1 0 2.046272 2.420253 -0.136857 19 8 0 1.853623 -0.118452 -0.698438 20 8 0 2.050950 -1.319305 -0.248770 21 8 0 -0.650825 -1.231198 -0.694537 22 8 0 -0.587000 -1.955576 0.529718 23 1 0 0.359660 -2.158485 0.550678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7632652 1.1182960 0.8625830 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 624.2573029292 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 = 624.2404253896 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001034 -0.000025 0.000952 Ang= 0.16 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) = -537.182094272 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000041026 -0.000114524 -0.000010141 2 6 0.000023248 -0.000044314 -0.000028245 3 1 0.000050656 -0.000037087 -0.000048130 4 1 -0.000060381 -0.000052552 -0.000002950 5 6 0.000206042 -0.000047981 -0.000153463 6 6 -0.000231788 -0.000062321 -0.000196648 7 1 -0.000028434 0.000022770 0.000035444 8 6 0.000011925 -0.000022904 -0.000016545 9 1 0.000007361 -0.000045197 -0.000025449 10 1 -0.000015516 0.000046114 -0.000059237 11 6 -0.000040863 0.000009808 0.000030590 12 1 0.000012898 0.000061023 0.000013775 13 1 0.000012088 -0.000030130 0.000051403 14 1 0.000024093 -0.000019864 -0.000040516 15 6 -0.000013807 0.000106148 0.000015059 16 1 0.000008625 -0.000011411 -0.000040035 17 1 0.000002538 -0.000006551 0.000060707 18 1 -0.000061322 0.000010862 -0.000013347 19 8 -0.000037618 -0.000097234 0.000277211 20 8 -0.000098772 0.000121493 -0.000097907 21 8 0.000001823 0.000204032 0.000110862 22 8 0.000313896 0.000186052 -0.000042055 23 1 -0.000045669 -0.000176230 0.000179619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313896 RMS 0.000094643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452601 RMS 0.000101338 Search for a local minimum. Step number 10 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 3 2 5 4 6 7 8 9 10 DE= 3.31D-07 DEPred=-6.40D-06 R=-5.18D-02 Trust test=-5.18D-02 RLast= 3.68D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00273 0.00305 0.00328 0.00363 0.00747 Eigenvalues --- 0.01104 0.01552 0.03457 0.03561 0.04115 Eigenvalues --- 0.04371 0.04814 0.05063 0.05437 0.05504 Eigenvalues --- 0.05543 0.05580 0.05643 0.05884 0.07585 Eigenvalues --- 0.07746 0.08256 0.08554 0.12086 0.15763 Eigenvalues --- 0.15932 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16024 0.16106 0.16708 0.17334 Eigenvalues --- 0.18770 0.20491 0.21952 0.24205 0.25949 Eigenvalues --- 0.28195 0.29034 0.29197 0.29432 0.31706 Eigenvalues --- 0.33131 0.33760 0.33899 0.33989 0.34152 Eigenvalues --- 0.34219 0.34240 0.34260 0.34281 0.34319 Eigenvalues --- 0.34327 0.34980 0.37092 0.38576 0.41279 Eigenvalues --- 0.47427 0.52620 0.58885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.44356061D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41429 0.47096 0.04994 0.03957 0.02524 Iteration 1 RMS(Cart)= 0.00418127 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04924 0.00011 -0.00007 0.00011 0.00004 2.04928 R2 2.05761 -0.00008 -0.00017 0.00002 -0.00015 2.05746 R3 2.05887 -0.00007 -0.00017 0.00006 -0.00011 2.05876 R4 2.87205 -0.00007 -0.00015 0.00005 -0.00010 2.87195 R5 2.93916 -0.00009 -0.00039 0.00049 0.00010 2.93926 R6 2.87559 0.00008 0.00022 -0.00023 0.00000 2.87558 R7 2.78562 -0.00020 0.00011 -0.00069 -0.00058 2.78504 R8 2.06783 -0.00002 -0.00005 -0.00003 -0.00008 2.06775 R9 2.88282 -0.00004 0.00001 -0.00010 -0.00009 2.88272 R10 2.67165 -0.00027 -0.00033 0.00006 -0.00026 2.67139 R11 2.06315 -0.00005 -0.00020 0.00010 -0.00010 2.06305 R12 2.05907 -0.00007 -0.00010 -0.00007 -0.00017 2.05890 R13 2.87676 -0.00003 -0.00004 -0.00011 -0.00015 2.87661 R14 2.05714 -0.00006 -0.00014 0.00003 -0.00012 2.05702 R15 2.06250 -0.00006 -0.00015 0.00003 -0.00012 2.06238 R16 2.05866 -0.00005 -0.00017 0.00007 -0.00010 2.05857 R17 2.05698 -0.00003 -0.00016 0.00007 -0.00008 2.05690 R18 2.05853 -0.00006 -0.00016 0.00004 -0.00011 2.05842 R19 2.05794 -0.00006 -0.00016 0.00006 -0.00010 2.05784 R20 2.45169 -0.00016 -0.00065 0.00046 -0.00020 2.45149 R21 2.69085 0.00013 -0.00041 0.00031 -0.00010 2.69075 R22 1.82999 0.00000 -0.00030 0.00024 -0.00006 1.82993 A1 1.88702 0.00004 -0.00013 0.00023 0.00009 1.88711 A2 1.90572 0.00001 -0.00011 0.00012 0.00002 1.90574 A3 1.96667 -0.00009 -0.00002 -0.00009 -0.00011 1.96655 A4 1.88744 0.00000 -0.00001 0.00004 0.00003 1.88747 A5 1.90392 0.00000 0.00018 -0.00026 -0.00008 1.90384 A6 1.91135 0.00004 0.00009 -0.00003 0.00006 1.91141 A7 2.01902 -0.00018 -0.00020 -0.00021 -0.00042 2.01860 A8 1.93526 0.00014 0.00015 0.00024 0.00038 1.93564 A9 1.91320 -0.00005 -0.00008 -0.00057 -0.00065 1.91255 A10 1.91474 0.00005 0.00026 -0.00002 0.00024 1.91498 A11 1.88497 0.00004 -0.00035 0.00039 0.00004 1.88501 A12 1.78092 0.00003 0.00027 0.00023 0.00050 1.78142 A13 1.86125 0.00012 0.00036 0.00011 0.00048 1.86173 A14 1.97384 0.00011 0.00009 -0.00012 -0.00003 1.97382 A15 1.99753 -0.00038 -0.00060 -0.00021 -0.00081 1.99672 A16 1.90518 -0.00012 0.00011 -0.00030 -0.00019 1.90498 A17 1.74942 0.00013 0.00051 0.00005 0.00056 1.74998 A18 1.95810 0.00015 -0.00035 0.00046 0.00012 1.95821 A19 1.90169 -0.00004 0.00018 -0.00034 -0.00016 1.90153 A20 1.89589 0.00000 -0.00016 0.00028 0.00013 1.89602 A21 1.95866 0.00006 0.00015 -0.00004 0.00011 1.95876 A22 1.86753 0.00001 -0.00011 0.00013 0.00002 1.86755 A23 1.91826 0.00000 -0.00007 0.00006 -0.00001 1.91825 A24 1.91938 -0.00003 -0.00001 -0.00008 -0.00009 1.91929 A25 1.93262 -0.00001 -0.00002 -0.00006 -0.00008 1.93254 A26 1.94050 -0.00001 -0.00007 0.00002 -0.00004 1.94046 A27 1.93168 0.00003 0.00016 -0.00003 0.00013 1.93181 A28 1.88451 0.00001 -0.00001 -0.00001 -0.00002 1.88449 A29 1.88886 -0.00001 -0.00005 0.00005 0.00000 1.88886 A30 1.88379 -0.00001 -0.00002 0.00003 0.00002 1.88381 A31 1.92385 0.00001 0.00023 -0.00022 0.00001 1.92385 A32 1.93326 -0.00002 0.00011 -0.00024 -0.00013 1.93313 A33 1.92519 0.00004 -0.00013 0.00033 0.00019 1.92539 A34 1.89448 -0.00001 -0.00004 -0.00005 -0.00009 1.89439 A35 1.88983 -0.00002 -0.00014 0.00014 0.00000 1.88983 A36 1.89626 -0.00001 -0.00005 0.00006 0.00002 1.89628 A37 2.00190 -0.00004 0.00055 -0.00072 -0.00016 2.00174 A38 1.93081 -0.00029 -0.00005 0.00013 0.00008 1.93089 A39 1.74063 0.00045 0.00109 0.00009 0.00119 1.74182 D1 0.89785 -0.00006 0.00134 -0.00369 -0.00235 0.89550 D2 3.09219 -0.00002 0.00166 -0.00368 -0.00202 3.09017 D3 -1.23797 0.00006 0.00201 -0.00360 -0.00158 -1.23955 D4 -1.19801 -0.00005 0.00140 -0.00373 -0.00234 -1.20034 D5 0.99633 -0.00001 0.00172 -0.00373 -0.00201 0.99432 D6 2.94936 0.00007 0.00207 -0.00365 -0.00157 2.94779 D7 3.02261 -0.00008 0.00125 -0.00361 -0.00236 3.02025 D8 -1.06623 -0.00004 0.00157 -0.00361 -0.00203 -1.06827 D9 0.88679 0.00004 0.00193 -0.00352 -0.00159 0.88519 D10 2.87516 0.00012 0.00530 0.00074 0.00604 2.88120 D11 0.78097 0.00013 0.00486 0.00112 0.00598 0.78695 D12 -1.49072 0.00017 0.00584 0.00076 0.00661 -1.48412 D13 0.67039 0.00004 0.00503 0.00061 0.00564 0.67603 D14 -1.42380 0.00004 0.00460 0.00098 0.00558 -1.41822 D15 2.58769 0.00008 0.00558 0.00063 0.00621 2.59389 D16 -1.25728 -0.00004 0.00477 0.00015 0.00493 -1.25236 D17 2.93171 -0.00004 0.00434 0.00053 0.00487 2.93658 D18 0.66002 0.00000 0.00532 0.00018 0.00549 0.66551 D19 -1.20271 0.00001 0.00158 -0.00349 -0.00191 -1.20462 D20 2.98346 0.00003 0.00140 -0.00312 -0.00172 2.98174 D21 0.88335 0.00003 0.00147 -0.00325 -0.00178 0.88156 D22 1.04878 -0.00008 0.00163 -0.00360 -0.00197 1.04680 D23 -1.04823 -0.00006 0.00145 -0.00324 -0.00179 -1.05002 D24 3.13484 -0.00007 0.00152 -0.00337 -0.00185 3.13299 D25 3.04426 0.00000 0.00146 -0.00306 -0.00159 3.04266 D26 0.94725 0.00002 0.00128 -0.00269 -0.00141 0.94584 D27 -1.15287 0.00001 0.00135 -0.00282 -0.00147 -1.15434 D28 0.84912 -0.00006 0.00206 0.00013 0.00219 0.85131 D29 -1.36464 0.00017 0.00261 0.00051 0.00312 -1.36152 D30 2.90123 0.00009 0.00233 0.00027 0.00261 2.90384 D31 0.83363 0.00015 0.00001 0.00174 0.00174 0.83538 D32 -1.19504 0.00016 0.00012 0.00161 0.00173 -1.19331 D33 2.96219 0.00016 0.00014 0.00155 0.00169 2.96389 D34 -1.23523 0.00001 -0.00058 0.00188 0.00130 -1.23393 D35 3.01928 0.00002 -0.00047 0.00175 0.00129 3.02057 D36 0.89333 0.00002 -0.00045 0.00169 0.00125 0.89457 D37 3.12508 -0.00015 -0.00108 0.00175 0.00067 3.12575 D38 1.09640 -0.00015 -0.00097 0.00163 0.00066 1.09706 D39 -1.02955 -0.00015 -0.00094 0.00157 0.00062 -1.02893 D40 1.22077 -0.00013 -0.00236 -0.00062 -0.00298 1.21779 D41 -3.07817 -0.00006 -0.00188 -0.00055 -0.00242 -3.08059 D42 -1.05865 -0.00007 -0.00161 -0.00069 -0.00229 -1.06094 D43 1.03688 0.00001 -0.00049 0.00089 0.00040 1.03728 D44 -1.05814 0.00002 -0.00042 0.00093 0.00051 -1.05763 D45 3.13156 0.00001 -0.00046 0.00089 0.00043 3.13199 D46 -3.12722 0.00000 -0.00020 0.00047 0.00027 -3.12695 D47 1.06094 0.00001 -0.00014 0.00051 0.00038 1.06132 D48 -1.03254 0.00000 -0.00018 0.00047 0.00029 -1.03224 D49 -1.07561 -0.00001 -0.00038 0.00062 0.00023 -1.07538 D50 3.11256 0.00000 -0.00032 0.00066 0.00034 3.11290 D51 1.01907 -0.00001 -0.00036 0.00062 0.00026 1.01933 D52 -1.66507 -0.00012 -0.00920 0.00285 -0.00635 -1.67143 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.013653 0.001800 NO RMS Displacement 0.004181 0.001200 NO Predicted change in Energy=-4.037559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.862137 -0.449262 1.910183 2 6 0 1.074601 0.541644 1.524227 3 1 0 0.438034 1.252815 2.048077 4 1 0 2.112657 0.794148 1.737718 5 6 0 0.821483 0.655093 0.029986 6 6 0 -0.571756 0.163520 -0.456302 7 1 0 -0.704248 0.550065 -1.471349 8 6 0 -1.719215 0.655555 0.420227 9 1 0 -1.600709 1.727346 0.590718 10 1 0 -1.648311 0.168569 1.392277 11 6 0 -3.079994 0.377123 -0.202639 12 1 0 -3.218250 -0.690328 -0.364902 13 1 0 -3.183288 0.880295 -1.165562 14 1 0 -3.880038 0.729329 0.447404 15 6 0 1.062247 2.077178 -0.455046 16 1 0 0.295415 2.743194 -0.063712 17 1 0 1.038626 2.123227 -1.543085 18 1 0 2.032193 2.434413 -0.112382 19 8 0 1.852586 -0.099635 -0.704342 20 8 0 2.053564 -1.305523 -0.270342 21 8 0 -0.646963 -1.226195 -0.704113 22 8 0 -0.577574 -1.957784 0.515479 23 1 0 0.368834 -2.162175 0.531435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084434 0.000000 3 H 1.759529 1.088761 0.000000 4 H 1.771896 1.089449 1.763820 0.000000 5 C 2.180916 1.519768 2.139391 2.145418 0.000000 6 C 2.834043 2.603068 2.911727 3.523846 1.555389 7 H 3.858364 3.483941 3.766301 4.276990 2.143103 8 C 3.178673 3.006193 2.767731 4.054409 2.570493 9 H 3.541782 3.071581 2.550598 3.996943 2.707611 10 H 2.636719 2.751517 2.441004 3.828258 2.862241 11 C 4.548331 4.502198 4.267210 5.559003 3.918278 12 H 4.678000 4.849240 4.792357 5.919734 4.276159 13 H 5.252940 5.047699 4.855947 6.040156 4.185479 14 H 5.100688 5.073778 4.634862 6.130376 4.720599 15 C 3.466590 2.505102 2.708291 2.749134 1.521692 16 H 3.795947 2.824094 2.588672 3.216566 2.155386 17 H 4.309745 3.451246 3.743630 3.699143 2.162665 18 H 3.711520 2.679188 2.933445 2.473825 2.156865 19 O 2.817618 2.446021 3.377260 2.613454 1.473779 20 O 2.628187 2.755153 3.811836 2.905928 2.335003 21 O 3.116977 3.324836 3.859696 4.202360 2.496894 22 O 2.508706 3.161391 3.699765 4.037864 3.003364 23 H 2.253522 2.965531 3.737264 3.638116 2.897127 6 7 8 9 10 6 C 0.000000 7 H 1.094208 0.000000 8 C 1.525472 2.149266 0.000000 9 H 2.144889 2.538060 1.091718 0.000000 10 H 2.139215 3.039268 1.089524 1.753439 0.000000 11 C 2.530064 2.698834 1.522237 2.154252 2.153362 12 H 2.782326 3.013803 2.162160 3.061829 2.508006 13 H 2.799448 2.519562 2.169964 2.511289 3.066797 14 H 3.475853 3.714754 2.162253 2.492373 2.487537 15 C 2.516357 2.546654 3.244016 2.882245 3.795064 16 H 2.749697 2.791161 2.941287 2.248447 3.539304 17 H 2.759507 2.348955 3.689761 3.417005 4.433584 18 H 3.472145 3.589661 4.185818 3.767263 4.576479 19 O 2.451165 2.747327 3.820043 4.115857 4.089502 20 O 3.014130 3.534283 4.307734 4.826327 4.317538 21 O 1.413638 1.935726 2.440255 3.362978 2.709781 22 O 2.333308 3.202006 2.853411 3.825265 2.537051 23 H 2.696144 3.538205 3.508834 4.360159 3.200358 11 12 13 14 15 11 C 0.000000 12 H 1.088529 0.000000 13 H 1.091363 1.763274 0.000000 14 H 1.089347 1.764435 1.763494 0.000000 15 C 4.484646 5.098026 4.467877 5.201663 0.000000 16 H 4.124437 4.921954 4.097053 4.663830 1.088462 17 H 4.669979 5.236907 4.417234 5.486188 1.089269 18 H 5.511356 6.115140 5.543078 6.178605 1.088959 19 O 4.980898 5.116397 5.151020 5.905648 2.329226 20 O 5.402712 5.308430 5.744897 6.313749 3.529801 21 O 2.956643 2.648345 3.329140 3.950043 3.727694 22 O 3.497082 3.058543 4.203609 4.258107 4.462269 23 H 4.345263 3.979564 4.975338 5.140114 4.407502 16 17 18 19 20 16 H 0.000000 17 H 1.767841 0.000000 18 H 1.764685 1.769442 0.000000 19 O 3.304067 2.511400 2.608462 0.000000 20 O 4.418811 3.795564 3.743332 1.297273 0.000000 21 O 4.129678 3.842357 4.574722 2.741694 2.736293 22 O 4.816302 4.848138 5.147475 3.293382 2.822384 23 H 4.941886 4.808006 4.930506 2.825374 2.053050 21 22 23 21 O 0.000000 22 O 1.423883 0.000000 23 H 1.853235 0.968359 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 0.861347 -0.439310 1.916622 2 6 0 1.077130 0.547793 1.522842 3 1 0 0.442661 1.265167 2.040745 4 1 0 2.115915 0.798666 1.734710 5 6 0 0.824918 0.650107 0.027644 6 6 0 -0.569717 0.159134 -0.455239 7 1 0 -0.700600 0.537977 -1.473393 8 6 0 -1.715906 0.661836 0.416886 9 1 0 -1.594022 1.734571 0.578852 10 1 0 -1.646917 0.182411 1.392824 11 6 0 -3.077347 0.382800 -0.204261 12 1 0 -3.218971 -0.685464 -0.358042 13 1 0 -3.178677 0.878589 -1.171215 14 1 0 -3.876491 0.742755 0.442637 15 6 0 1.070421 2.067490 -0.468644 16 1 0 0.305590 2.739069 -0.082942 17 1 0 1.047341 2.104917 -1.557025 18 1 0 2.041385 2.424340 -0.128470 19 8 0 1.853858 -0.113769 -0.700230 20 8 0 2.050807 -1.316789 -0.256528 21 8 0 -0.649295 -1.232269 -0.691965 22 8 0 -0.582696 -1.954306 0.533461 23 1 0 0.363046 -2.161597 0.551417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7637081 1.1186071 0.8629195 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 624.3357438215 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 = 624.3188704794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000639 -0.000077 -0.000533 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.182098283 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.000006896 0.000014181 0.000002836 2 6 -0.000010089 -0.000020203 0.000046372 3 1 0.000011798 -0.000002809 0.000003442 4 1 -0.000022816 -0.000009077 -0.000010760 5 6 0.000085122 -0.000054194 -0.000099563 6 6 -0.000009857 -0.000031395 -0.000032437 7 1 0.000006373 0.000007208 -0.000006929 8 6 0.000021576 -0.000017145 0.000022710 9 1 -0.000006368 -0.000035242 -0.000001429 10 1 -0.000010031 0.000008784 0.000001515 11 6 -0.000033292 0.000000740 0.000012084 12 1 0.000000198 0.000020037 0.000001830 13 1 0.000000529 -0.000009824 0.000013537 14 1 0.000007821 -0.000005701 -0.000015752 15 6 -0.000019551 0.000059697 0.000011485 16 1 0.000030516 0.000006234 -0.000026086 17 1 0.000000421 -0.000001618 0.000012681 18 1 -0.000023682 0.000004960 -0.000007785 19 8 -0.000076342 -0.000013410 0.000074709 20 8 0.000037873 -0.000014801 -0.000024755 21 8 0.000015331 0.000070209 0.000023828 22 8 0.000056559 0.000029523 -0.000010603 23 1 -0.000055194 -0.000006153 0.000009072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099563 RMS 0.000030613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112649 RMS 0.000021709 Search for a local minimum. Step number 11 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 3 2 5 4 6 7 8 9 10 11 DE= -4.01D-06 DEPred=-4.04D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.1892D-01 6.4443D-02 Trust test= 9.93D-01 RLast= 2.15D-02 DXMaxT set to 7.07D-02 ITU= 1 -1 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00297 0.00328 0.00360 0.00879 Eigenvalues --- 0.01187 0.01557 0.03530 0.03768 0.04119 Eigenvalues --- 0.04351 0.04812 0.05060 0.05437 0.05504 Eigenvalues --- 0.05543 0.05581 0.05637 0.05887 0.07600 Eigenvalues --- 0.07786 0.08264 0.08575 0.12051 0.15876 Eigenvalues --- 0.15920 0.15997 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16090 0.16141 0.16657 0.17356 Eigenvalues --- 0.18649 0.20507 0.21943 0.23840 0.26245 Eigenvalues --- 0.28745 0.29135 0.29396 0.29689 0.31567 Eigenvalues --- 0.32103 0.33815 0.33942 0.33988 0.34150 Eigenvalues --- 0.34219 0.34237 0.34266 0.34279 0.34323 Eigenvalues --- 0.34344 0.34872 0.36947 0.37671 0.42335 Eigenvalues --- 0.47032 0.52162 0.59009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.23179088D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88130 0.02817 0.06172 0.02257 0.00624 Iteration 1 RMS(Cart)= 0.00128986 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04928 -0.00001 0.00000 -0.00001 -0.00002 2.04927 R2 2.05746 -0.00001 -0.00001 -0.00002 -0.00002 2.05744 R3 2.05876 -0.00003 -0.00001 -0.00006 -0.00007 2.05869 R4 2.87195 0.00004 0.00003 0.00011 0.00014 2.87208 R5 2.93926 -0.00001 -0.00001 0.00008 0.00007 2.93933 R6 2.87558 0.00007 0.00009 0.00007 0.00016 2.87575 R7 2.78504 -0.00004 0.00007 -0.00033 -0.00026 2.78478 R8 2.06775 0.00001 0.00001 0.00000 0.00001 2.06776 R9 2.88272 0.00002 0.00007 -0.00002 0.00005 2.88277 R10 2.67139 -0.00010 -0.00002 -0.00023 -0.00025 2.67114 R11 2.06305 -0.00004 -0.00002 -0.00007 -0.00009 2.06296 R12 2.05890 0.00000 0.00001 -0.00003 -0.00002 2.05888 R13 2.87661 0.00002 0.00004 -0.00002 0.00002 2.87663 R14 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R15 2.06238 -0.00002 0.00000 -0.00005 -0.00005 2.06233 R16 2.05857 -0.00002 -0.00001 -0.00004 -0.00005 2.05852 R17 2.05690 -0.00003 -0.00001 -0.00006 -0.00007 2.05683 R18 2.05842 -0.00001 0.00000 -0.00003 -0.00004 2.05838 R19 2.05784 -0.00002 -0.00001 -0.00005 -0.00006 2.05778 R20 2.45149 0.00001 -0.00010 0.00008 -0.00001 2.45148 R21 2.69075 -0.00001 -0.00009 -0.00004 -0.00013 2.69062 R22 1.82993 -0.00005 -0.00003 -0.00004 -0.00008 1.82985 A1 1.88711 -0.00001 -0.00004 0.00004 0.00000 1.88711 A2 1.90574 0.00000 -0.00004 0.00007 0.00004 1.90578 A3 1.96655 0.00001 0.00002 0.00002 0.00004 1.96660 A4 1.88747 0.00000 -0.00002 -0.00001 -0.00003 1.88745 A5 1.90384 0.00001 0.00005 -0.00004 0.00002 1.90386 A6 1.91141 -0.00001 0.00002 -0.00008 -0.00007 1.91134 A7 2.01860 -0.00002 0.00001 -0.00032 -0.00031 2.01829 A8 1.93564 0.00002 -0.00001 0.00012 0.00011 1.93575 A9 1.91255 0.00000 0.00002 0.00002 0.00004 1.91259 A10 1.91498 0.00000 0.00004 -0.00009 -0.00005 1.91493 A11 1.88501 0.00001 -0.00007 0.00017 0.00009 1.88510 A12 1.78142 0.00000 0.00001 0.00017 0.00018 1.78160 A13 1.86173 -0.00001 0.00001 0.00013 0.00014 1.86186 A14 1.97382 0.00002 0.00006 -0.00010 -0.00004 1.97377 A15 1.99672 -0.00001 -0.00004 -0.00025 -0.00029 1.99642 A16 1.90498 0.00001 0.00002 0.00024 0.00026 1.90524 A17 1.74998 0.00001 0.00002 0.00024 0.00026 1.75024 A18 1.95821 -0.00002 -0.00007 -0.00015 -0.00022 1.95799 A19 1.90153 -0.00001 0.00006 -0.00013 -0.00007 1.90146 A20 1.89602 0.00000 -0.00004 0.00016 0.00013 1.89615 A21 1.95876 0.00002 0.00004 0.00008 0.00012 1.95888 A22 1.86755 0.00000 -0.00004 -0.00003 -0.00006 1.86749 A23 1.91825 -0.00001 -0.00002 0.00000 -0.00002 1.91823 A24 1.91929 -0.00001 0.00000 -0.00009 -0.00009 1.91919 A25 1.93254 0.00000 0.00001 -0.00002 -0.00001 1.93253 A26 1.94046 0.00000 0.00000 0.00001 0.00000 1.94046 A27 1.93181 0.00001 0.00003 0.00005 0.00008 1.93189 A28 1.88449 0.00000 -0.00001 -0.00004 -0.00005 1.88444 A29 1.88886 0.00000 -0.00002 0.00001 -0.00001 1.88885 A30 1.88381 0.00000 -0.00001 0.00000 -0.00001 1.88379 A31 1.92385 0.00004 0.00006 0.00015 0.00021 1.92406 A32 1.93313 -0.00001 0.00004 -0.00017 -0.00013 1.93301 A33 1.92539 0.00001 -0.00004 0.00017 0.00013 1.92551 A34 1.89439 -0.00002 0.00000 -0.00010 -0.00011 1.89429 A35 1.88983 -0.00002 -0.00004 -0.00003 -0.00007 1.88976 A36 1.89628 0.00000 -0.00002 -0.00002 -0.00004 1.89624 A37 2.00174 0.00011 0.00016 0.00028 0.00044 2.00218 A38 1.93089 -0.00005 0.00003 -0.00021 -0.00018 1.93071 A39 1.74182 0.00003 0.00014 0.00018 0.00033 1.74214 D1 0.89550 0.00000 0.00038 -0.00216 -0.00178 0.89372 D2 3.09017 -0.00001 0.00043 -0.00245 -0.00201 3.08816 D3 -1.23955 0.00000 0.00045 -0.00217 -0.00171 -1.24126 D4 -1.20034 -0.00001 0.00038 -0.00220 -0.00182 -1.20217 D5 0.99432 -0.00001 0.00043 -0.00248 -0.00205 0.99227 D6 2.94779 0.00000 0.00045 -0.00220 -0.00175 2.94604 D7 3.02025 0.00000 0.00036 -0.00211 -0.00176 3.01849 D8 -1.06827 -0.00001 0.00041 -0.00240 -0.00199 -1.07025 D9 0.88519 0.00000 0.00043 -0.00212 -0.00168 0.88351 D10 2.88120 0.00000 -0.00002 -0.00109 -0.00111 2.88009 D11 0.78695 -0.00002 -0.00009 -0.00141 -0.00149 0.78546 D12 -1.48412 0.00001 0.00000 -0.00085 -0.00085 -1.48497 D13 0.67603 0.00000 -0.00005 -0.00092 -0.00096 0.67506 D14 -1.41822 -0.00002 -0.00012 -0.00123 -0.00135 -1.41957 D15 2.59389 0.00001 -0.00003 -0.00068 -0.00071 2.59318 D16 -1.25236 -0.00001 -0.00005 -0.00116 -0.00120 -1.25356 D17 2.93658 -0.00003 -0.00012 -0.00147 -0.00159 2.93499 D18 0.66551 0.00000 -0.00003 -0.00092 -0.00095 0.66456 D19 -1.20462 0.00001 0.00047 -0.00148 -0.00101 -1.20563 D20 2.98174 0.00001 0.00041 -0.00134 -0.00093 2.98081 D21 0.88156 0.00001 0.00044 -0.00132 -0.00088 0.88068 D22 1.04680 -0.00001 0.00051 -0.00188 -0.00137 1.04543 D23 -1.05002 -0.00001 0.00045 -0.00174 -0.00130 -1.05131 D24 3.13299 -0.00001 0.00047 -0.00172 -0.00125 3.13174 D25 3.04266 0.00000 0.00045 -0.00164 -0.00119 3.04147 D26 0.94584 0.00000 0.00039 -0.00151 -0.00112 0.94472 D27 -1.15434 0.00000 0.00042 -0.00149 -0.00107 -1.15541 D28 0.85131 -0.00002 -0.00032 -0.00037 -0.00069 0.85063 D29 -1.36152 0.00000 -0.00029 -0.00009 -0.00038 -1.36190 D30 2.90384 0.00000 -0.00032 -0.00014 -0.00045 2.90338 D31 0.83538 0.00001 -0.00016 0.00119 0.00103 0.83641 D32 -1.19331 0.00001 -0.00013 0.00120 0.00108 -1.19223 D33 2.96389 0.00002 -0.00012 0.00115 0.00103 2.96492 D34 -1.23393 0.00000 -0.00022 0.00093 0.00071 -1.23322 D35 3.02057 0.00000 -0.00019 0.00095 0.00076 3.02132 D36 0.89457 0.00000 -0.00019 0.00090 0.00071 0.89528 D37 3.12575 -0.00001 -0.00023 0.00059 0.00037 3.12611 D38 1.09706 -0.00001 -0.00020 0.00061 0.00041 1.09747 D39 -1.02893 -0.00001 -0.00019 0.00056 0.00037 -1.02856 D40 1.21779 0.00001 -0.00019 0.00098 0.00078 1.21857 D41 -3.08059 0.00000 -0.00018 0.00116 0.00098 -3.07961 D42 -1.06094 0.00001 -0.00017 0.00150 0.00133 -1.05962 D43 1.03728 0.00000 -0.00012 0.00052 0.00040 1.03768 D44 -1.05763 0.00000 -0.00011 0.00058 0.00046 -1.05717 D45 3.13199 0.00000 -0.00012 0.00054 0.00043 3.13242 D46 -3.12695 0.00000 -0.00004 0.00041 0.00037 -3.12658 D47 1.06132 0.00001 -0.00003 0.00047 0.00043 1.06175 D48 -1.03224 0.00001 -0.00004 0.00043 0.00040 -1.03184 D49 -1.07538 -0.00001 -0.00010 0.00032 0.00022 -1.07515 D50 3.11290 0.00000 -0.00009 0.00038 0.00029 3.11318 D51 1.01933 -0.00001 -0.00010 0.00035 0.00025 1.01959 D52 -1.67143 -0.00002 -0.00067 -0.00007 -0.00073 -1.67216 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005903 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-2.496248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.859013 -0.448337 1.910525 2 6 0 1.073834 0.541918 1.524228 3 1 0 0.438629 1.254718 2.047488 4 1 0 2.112313 0.792249 1.738041 5 6 0 0.821671 0.655320 0.029749 6 6 0 -0.571645 0.164197 -0.456890 7 1 0 -0.704273 0.551463 -1.471649 8 6 0 -1.718978 0.655232 0.420405 9 1 0 -1.600990 1.726994 0.591138 10 1 0 -1.647358 0.168079 1.392304 11 6 0 -3.079994 0.376232 -0.201717 12 1 0 -3.217895 -0.691252 -0.363873 13 1 0 -3.183995 0.879275 -1.164602 14 1 0 -3.879864 0.728119 0.448672 15 6 0 1.063038 2.077349 -0.455417 16 1 0 0.295654 2.743566 -0.065615 17 1 0 1.040993 2.122907 -1.543491 18 1 0 2.032419 2.434875 -0.111554 19 8 0 1.852704 -0.099953 -0.703839 20 8 0 2.053765 -1.305698 -0.269495 21 8 0 -0.646631 -1.225284 -0.705317 22 8 0 -0.578287 -1.957118 0.514108 23 1 0 0.367909 -2.162239 0.530756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084425 0.000000 3 H 1.759511 1.088748 0.000000 4 H 1.771882 1.089412 1.763761 0.000000 5 C 2.181002 1.519840 2.139456 2.145406 0.000000 6 C 2.833132 2.602903 2.912354 3.523606 1.555425 7 H 3.857793 3.483825 3.766314 4.277060 2.143242 8 C 3.175588 3.005173 2.768041 4.053853 2.570507 9 H 3.538992 3.070790 2.550304 3.997219 2.707938 10 H 2.632569 2.749918 2.441597 3.826781 2.861829 11 C 4.545025 4.501181 4.267478 5.558397 3.918476 12 H 4.674727 4.848151 4.792873 5.918609 4.276246 13 H 5.250226 5.047051 4.856118 6.040181 4.185927 14 H 5.096863 5.072536 4.634965 6.129663 4.720723 15 C 3.466756 2.505326 2.707608 2.750221 1.521779 16 H 3.796149 2.824964 2.588883 3.218861 2.155588 17 H 4.309830 3.451305 3.743224 3.699571 2.162637 18 H 3.711953 2.679170 2.931621 2.474995 2.157011 19 O 2.818456 2.446000 3.377061 2.612699 1.473641 20 O 2.629637 2.755248 3.812192 2.904308 2.335207 21 O 3.116608 3.324737 3.860847 4.201453 2.496578 22 O 2.508433 3.161491 3.701523 4.036875 3.003218 23 H 2.254420 2.966105 3.739128 3.637235 2.897507 6 7 8 9 10 6 C 0.000000 7 H 1.094212 0.000000 8 C 1.525496 2.149479 0.000000 9 H 2.144820 2.537925 1.091670 0.000000 10 H 2.139321 3.039509 1.089512 1.753349 0.000000 11 C 2.530195 2.699534 1.522249 2.154212 2.153294 12 H 2.782640 3.014929 2.162143 3.061754 2.507826 13 H 2.799387 2.520071 2.169958 2.511405 3.066728 14 H 3.475970 3.715268 2.162300 2.492251 2.487603 15 C 2.516414 2.546458 3.244856 2.883587 3.795476 16 H 2.749263 2.789642 2.942124 2.249889 3.540333 17 H 2.760044 2.349585 3.691665 3.419571 4.434803 18 H 3.472230 3.589789 4.186059 3.767829 4.576103 19 O 2.451168 2.748091 3.819835 4.116152 4.088531 20 O 3.014711 3.535674 4.307528 4.826505 4.316469 21 O 1.413505 1.935824 2.439984 3.362669 2.709784 22 O 2.332994 3.201887 2.852075 3.824204 2.535863 23 H 2.696388 3.538838 3.507908 4.359627 3.199054 11 12 13 14 15 11 C 0.000000 12 H 1.088500 0.000000 13 H 1.091337 1.763199 0.000000 14 H 1.089322 1.764383 1.763444 0.000000 15 C 4.485853 5.099011 4.469409 5.202892 0.000000 16 H 4.125263 4.922596 4.097720 4.664919 1.088426 17 H 4.672661 5.239190 4.420486 5.488988 1.089250 18 H 5.512070 6.115728 5.544346 6.179156 1.088929 19 O 4.981002 5.116266 5.151652 5.905618 2.329363 20 O 5.402681 5.308187 5.745385 6.313488 3.530030 21 O 2.956302 2.648239 3.328411 3.949844 3.727305 22 O 3.495063 3.056272 4.201536 4.256194 4.462158 23 H 4.343775 3.977707 4.974039 5.138529 4.407930 16 17 18 19 20 16 H 0.000000 17 H 1.767729 0.000000 18 H 1.764584 1.769377 0.000000 19 O 3.304139 2.510975 2.609301 0.000000 20 O 4.419170 3.795273 3.743966 1.297266 0.000000 21 O 4.129030 3.842003 4.574563 2.740994 2.736521 22 O 4.816252 4.847926 5.147508 3.292745 2.822425 23 H 4.942449 4.808120 4.931187 2.825219 2.053333 21 22 23 21 O 0.000000 22 O 1.423816 0.000000 23 H 1.853390 0.968317 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 0.857785 -0.438290 1.917295 2 6 0 1.076385 0.547948 1.522925 3 1 0 0.443523 1.267354 2.039948 4 1 0 2.115664 0.796271 1.735185 5 6 0 0.825347 0.649891 0.027432 6 6 0 -0.569511 0.159815 -0.455833 7 1 0 -0.700249 0.539148 -1.473828 8 6 0 -1.715471 0.662253 0.416788 9 1 0 -1.593674 1.734956 0.578707 10 1 0 -1.646084 0.182903 1.392721 11 6 0 -3.077195 0.383052 -0.203692 12 1 0 -3.218894 -0.685230 -0.357080 13 1 0 -3.178910 0.878483 -1.170760 14 1 0 -3.876092 0.743209 0.443357 15 6 0 1.072108 2.066971 -0.469362 16 1 0 0.306962 2.739171 -0.085474 17 1 0 1.050747 2.103602 -1.557787 18 1 0 2.042617 2.423812 -0.127978 19 8 0 1.853979 -0.115163 -0.699359 20 8 0 2.050454 -1.317992 -0.254952 21 8 0 -0.649425 -1.231393 -0.692792 22 8 0 -0.584320 -1.953353 0.532682 23 1 0 0.361117 -2.161760 0.551506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7641192 1.1185904 0.8629795 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 624.3549131047 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 = 624.3380382197 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000108 0.000222 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.182098515 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.000001748 0.000002462 -0.000000288 2 6 -0.000000149 -0.000001775 0.000012428 3 1 0.000003709 0.000001889 0.000003933 4 1 -0.000001072 -0.000002334 -0.000002315 5 6 0.000020116 -0.000019394 -0.000010195 6 6 -0.000013230 -0.000012506 0.000028446 7 1 -0.000005294 0.000001368 0.000001653 8 6 0.000004344 0.000017387 0.000001560 9 1 -0.000002011 0.000004678 0.000001224 10 1 -0.000000961 0.000005985 -0.000008132 11 6 -0.000007546 -0.000000710 -0.000004792 12 1 -0.000002000 0.000001025 0.000000148 13 1 -0.000002035 -0.000000028 -0.000001581 14 1 0.000003966 0.000002152 0.000000480 15 6 0.000010346 -0.000003215 0.000004358 16 1 -0.000003649 -0.000002536 -0.000001515 17 1 0.000000564 -0.000004897 -0.000002810 18 1 0.000000223 0.000003118 0.000001169 19 8 -0.000004737 0.000023119 -0.000017336 20 8 -0.000014417 0.000006062 0.000014062 21 8 0.000014766 -0.000002684 -0.000032063 22 8 0.000010759 -0.000026372 0.000026158 23 1 -0.000013441 0.000007206 -0.000014594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032063 RMS 0.000010448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050831 RMS 0.000009379 Search for a local minimum. Step number 12 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 3 2 5 4 6 7 8 9 10 11 12 DE= -2.32D-07 DEPred=-2.50D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 8.18D-03 DXMaxT set to 7.07D-02 ITU= 0 1 -1 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00294 0.00328 0.00363 0.00926 Eigenvalues --- 0.01180 0.01590 0.03528 0.03774 0.04221 Eigenvalues --- 0.04464 0.04820 0.05161 0.05440 0.05506 Eigenvalues --- 0.05543 0.05577 0.05626 0.05886 0.07598 Eigenvalues --- 0.08131 0.08279 0.08627 0.12052 0.15764 Eigenvalues --- 0.15911 0.15979 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16095 0.16261 0.16867 0.17752 Eigenvalues --- 0.18660 0.20431 0.21936 0.24174 0.26760 Eigenvalues --- 0.28689 0.29207 0.29294 0.29670 0.31692 Eigenvalues --- 0.33205 0.33807 0.33958 0.34008 0.34151 Eigenvalues --- 0.34187 0.34241 0.34264 0.34314 0.34331 Eigenvalues --- 0.34367 0.34956 0.37002 0.38030 0.45663 Eigenvalues --- 0.47124 0.51553 0.59103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.95079062D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91631 0.14752 -0.02619 -0.04022 0.00257 Iteration 1 RMS(Cart)= 0.00037797 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04927 0.00000 0.00000 0.00000 0.00000 2.04926 R2 2.05744 0.00000 -0.00001 0.00002 0.00001 2.05744 R3 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05868 R4 2.87208 0.00001 -0.00002 0.00009 0.00007 2.87216 R5 2.93933 0.00001 0.00002 0.00004 0.00006 2.93939 R6 2.87575 -0.00001 -0.00002 0.00003 0.00000 2.87575 R7 2.78478 -0.00003 -0.00003 -0.00009 -0.00012 2.78466 R8 2.06776 0.00000 -0.00001 0.00001 0.00000 2.06776 R9 2.88277 0.00001 -0.00001 0.00003 0.00002 2.88279 R10 2.67114 0.00002 0.00001 0.00000 0.00001 2.67115 R11 2.06296 0.00000 0.00000 0.00000 0.00001 2.06296 R12 2.05888 -0.00001 -0.00001 -0.00001 -0.00002 2.05886 R13 2.87663 0.00001 -0.00002 0.00005 0.00004 2.87667 R14 2.05697 0.00000 0.00000 0.00000 0.00000 2.05696 R15 2.06233 0.00000 0.00000 0.00001 0.00000 2.06233 R16 2.05852 0.00000 0.00000 -0.00001 -0.00001 2.05851 R17 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R18 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R19 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R20 2.45148 0.00000 0.00001 0.00001 0.00002 2.45150 R21 2.69062 0.00002 0.00002 0.00003 0.00005 2.69067 R22 1.82985 -0.00001 0.00001 -0.00003 -0.00003 1.82983 A1 1.88711 0.00000 0.00001 0.00001 0.00002 1.88713 A2 1.90578 0.00000 0.00000 -0.00001 0.00000 1.90577 A3 1.96660 0.00000 -0.00001 0.00001 0.00000 1.96660 A4 1.88745 0.00000 0.00000 -0.00002 -0.00002 1.88743 A5 1.90386 0.00001 -0.00002 0.00006 0.00004 1.90390 A6 1.91134 0.00000 0.00000 -0.00005 -0.00005 1.91129 A7 2.01829 0.00001 0.00003 -0.00006 -0.00003 2.01826 A8 1.93575 0.00000 0.00000 0.00003 0.00004 1.93578 A9 1.91259 0.00000 -0.00006 0.00010 0.00004 1.91263 A10 1.91493 0.00000 0.00001 -0.00003 -0.00003 1.91491 A11 1.88510 0.00000 0.00001 -0.00001 0.00000 1.88510 A12 1.78160 0.00000 0.00000 -0.00002 -0.00002 1.78159 A13 1.86186 0.00001 -0.00001 -0.00003 -0.00005 1.86182 A14 1.97377 0.00000 0.00002 0.00002 0.00004 1.97381 A15 1.99642 -0.00001 0.00001 -0.00004 -0.00003 1.99639 A16 1.90524 -0.00001 -0.00005 -0.00008 -0.00014 1.90511 A17 1.75024 -0.00001 -0.00002 -0.00004 -0.00007 1.75018 A18 1.95799 0.00003 0.00005 0.00016 0.00021 1.95820 A19 1.90146 0.00000 -0.00001 -0.00001 -0.00002 1.90144 A20 1.89615 0.00000 0.00000 0.00005 0.00005 1.89620 A21 1.95888 0.00000 -0.00001 0.00002 0.00002 1.95890 A22 1.86749 0.00000 0.00001 -0.00003 -0.00002 1.86747 A23 1.91823 0.00000 0.00000 -0.00003 -0.00002 1.91821 A24 1.91919 0.00000 0.00000 0.00000 -0.00001 1.91919 A25 1.93253 0.00000 -0.00001 0.00003 0.00002 1.93255 A26 1.94046 0.00000 0.00000 0.00003 0.00003 1.94049 A27 1.93189 -0.00001 0.00000 -0.00003 -0.00003 1.93185 A28 1.88444 0.00000 0.00000 -0.00002 -0.00001 1.88443 A29 1.88885 0.00000 0.00000 0.00000 0.00000 1.88885 A30 1.88379 0.00000 0.00000 -0.00001 0.00000 1.88379 A31 1.92406 0.00000 -0.00002 0.00002 0.00000 1.92406 A32 1.93301 -0.00001 0.00000 -0.00007 -0.00008 1.93293 A33 1.92551 0.00001 0.00001 0.00007 0.00008 1.92559 A34 1.89429 0.00000 0.00000 -0.00002 -0.00002 1.89427 A35 1.88976 0.00000 0.00001 0.00000 0.00001 1.88977 A36 1.89624 0.00000 0.00001 0.00001 0.00001 1.89625 A37 2.00218 -0.00005 -0.00006 -0.00005 -0.00012 2.00206 A38 1.93071 0.00003 0.00005 -0.00002 0.00003 1.93073 A39 1.74214 -0.00003 0.00003 -0.00015 -0.00012 1.74202 D1 0.89372 0.00000 -0.00006 -0.00057 -0.00063 0.89309 D2 3.08816 0.00000 -0.00002 -0.00063 -0.00065 3.08751 D3 -1.24126 0.00000 -0.00005 -0.00058 -0.00063 -1.24189 D4 -1.20217 0.00000 -0.00006 -0.00062 -0.00069 -1.20285 D5 0.99227 0.00000 -0.00002 -0.00069 -0.00071 0.99156 D6 2.94604 0.00000 -0.00005 -0.00064 -0.00069 2.94535 D7 3.01849 0.00000 -0.00005 -0.00061 -0.00066 3.01783 D8 -1.07025 0.00000 -0.00002 -0.00067 -0.00069 -1.07094 D9 0.88351 0.00000 -0.00004 -0.00062 -0.00067 0.88284 D10 2.88009 0.00000 0.00010 -0.00010 0.00001 2.88010 D11 0.78546 0.00001 0.00017 0.00002 0.00019 0.78565 D12 -1.48497 -0.00001 0.00007 -0.00019 -0.00011 -1.48508 D13 0.67506 0.00000 0.00007 -0.00007 0.00000 0.67507 D14 -1.41957 0.00001 0.00013 0.00005 0.00018 -1.41939 D15 2.59318 -0.00002 0.00004 -0.00016 -0.00012 2.59306 D16 -1.25356 0.00000 0.00006 -0.00002 0.00004 -1.25352 D17 2.93499 0.00001 0.00012 0.00010 0.00022 2.93521 D18 0.66456 -0.00001 0.00002 -0.00011 -0.00009 0.66447 D19 -1.20563 -0.00001 -0.00011 -0.00067 -0.00078 -1.20641 D20 2.98081 0.00000 -0.00010 -0.00061 -0.00070 2.98011 D21 0.88068 0.00000 -0.00011 -0.00061 -0.00072 0.87996 D22 1.04543 0.00000 -0.00006 -0.00075 -0.00081 1.04462 D23 -1.05131 0.00000 -0.00005 -0.00068 -0.00073 -1.05205 D24 3.13174 0.00000 -0.00006 -0.00069 -0.00075 3.13099 D25 3.04147 0.00000 -0.00005 -0.00079 -0.00084 3.04063 D26 0.94472 0.00000 -0.00003 -0.00072 -0.00076 0.94396 D27 -1.15541 0.00000 -0.00004 -0.00073 -0.00077 -1.15618 D28 0.85063 0.00000 0.00001 -0.00020 -0.00019 0.85044 D29 -1.36190 0.00000 0.00001 -0.00019 -0.00018 -1.36208 D30 2.90338 0.00000 -0.00001 -0.00013 -0.00014 2.90324 D31 0.83641 0.00000 0.00000 0.00015 0.00015 0.83656 D32 -1.19223 0.00000 -0.00001 0.00016 0.00015 -1.19208 D33 2.96492 0.00000 0.00000 0.00012 0.00012 2.96503 D34 -1.23322 0.00000 0.00004 0.00024 0.00028 -1.23294 D35 3.02132 0.00000 0.00003 0.00025 0.00028 3.02161 D36 0.89528 0.00000 0.00004 0.00021 0.00024 0.89553 D37 3.12611 0.00000 0.00008 0.00025 0.00033 3.12644 D38 1.09747 0.00000 0.00007 0.00027 0.00033 1.09780 D39 -1.02856 0.00000 0.00007 0.00022 0.00029 -1.02827 D40 1.21857 0.00000 -0.00013 0.00013 0.00000 1.21858 D41 -3.07961 -0.00001 -0.00015 0.00005 -0.00010 -3.07971 D42 -1.05962 -0.00001 -0.00021 0.00000 -0.00021 -1.05983 D43 1.03768 0.00000 0.00001 0.00027 0.00028 1.03796 D44 -1.05717 0.00000 0.00001 0.00026 0.00027 -1.05690 D45 3.13242 0.00000 0.00001 0.00027 0.00027 3.13269 D46 -3.12658 0.00000 -0.00001 0.00025 0.00025 -3.12634 D47 1.06175 0.00000 0.00000 0.00023 0.00023 1.06199 D48 -1.03184 0.00000 -0.00001 0.00025 0.00024 -1.03161 D49 -1.07515 0.00000 0.00001 0.00020 0.00021 -1.07494 D50 3.11318 0.00000 0.00001 0.00018 0.00019 3.11338 D51 1.01959 0.00000 0.00001 0.00019 0.00020 1.01979 D52 -1.67216 -0.00001 0.00043 -0.00038 0.00005 -1.67211 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001435 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-3.282820D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5554 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4736 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5255 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4135 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5222 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2973 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4238 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1234 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1931 -DE/DX = 0.0 ! ! A3 A(1,2,5) 112.6777 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1427 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.0831 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5118 -DE/DX = 0.0 ! ! A7 A(2,5,6) 115.6396 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.9101 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5832 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.7175 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0084 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.0783 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.6769 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.0889 -DE/DX = 0.0 ! ! A15 A(5,6,21) 114.3865 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1623 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.2816 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.1844 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.9456 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.6413 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2357 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9992 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9066 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9616 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.7258 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.1803 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.6889 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9707 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.223 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9333 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2408 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7532 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3239 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5346 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2751 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6463 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.7165 -DE/DX = -0.0001 ! ! A38 A(6,21,22) 110.6213 -DE/DX = 0.0 ! ! A39 A(21,22,23) 99.8174 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.2063 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 176.9384 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -71.1191 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.879 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 56.8531 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 168.7955 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.9468 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3211 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 50.6214 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 165.0173 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 45.0036 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -85.0825 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 38.6783 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -81.3354 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 148.5785 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -71.8237 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 168.1626 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 38.0765 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -69.0775 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 170.7879 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.4593 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.8988 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.2359 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.4355 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2632 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.1285 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.2001 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 48.7372 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -78.0312 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 166.3516 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 47.9227 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -68.3098 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.8772 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -70.6585 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 173.109 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.296 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.1131 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 62.8806 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -58.9324 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 69.8191 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -176.4487 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -60.7116 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.4548 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.5712 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.4744 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.14 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 60.834 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.1203 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -61.6017 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 178.3723 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 58.4179 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -95.8077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.859013 -0.448337 1.910525 2 6 0 1.073834 0.541918 1.524228 3 1 0 0.438629 1.254718 2.047488 4 1 0 2.112313 0.792249 1.738041 5 6 0 0.821671 0.655320 0.029749 6 6 0 -0.571645 0.164197 -0.456890 7 1 0 -0.704273 0.551463 -1.471649 8 6 0 -1.718978 0.655232 0.420405 9 1 0 -1.600990 1.726994 0.591138 10 1 0 -1.647358 0.168079 1.392304 11 6 0 -3.079994 0.376232 -0.201717 12 1 0 -3.217895 -0.691252 -0.363873 13 1 0 -3.183995 0.879275 -1.164602 14 1 0 -3.879864 0.728119 0.448672 15 6 0 1.063038 2.077349 -0.455417 16 1 0 0.295654 2.743566 -0.065615 17 1 0 1.040993 2.122907 -1.543491 18 1 0 2.032419 2.434875 -0.111554 19 8 0 1.852704 -0.099953 -0.703839 20 8 0 2.053765 -1.305698 -0.269495 21 8 0 -0.646631 -1.225284 -0.705317 22 8 0 -0.578287 -1.957118 0.514108 23 1 0 0.367909 -2.162239 0.530756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084425 0.000000 3 H 1.759511 1.088748 0.000000 4 H 1.771882 1.089412 1.763761 0.000000 5 C 2.181002 1.519840 2.139456 2.145406 0.000000 6 C 2.833132 2.602903 2.912354 3.523606 1.555425 7 H 3.857793 3.483825 3.766314 4.277060 2.143242 8 C 3.175588 3.005173 2.768041 4.053853 2.570507 9 H 3.538992 3.070790 2.550304 3.997219 2.707938 10 H 2.632569 2.749918 2.441597 3.826781 2.861829 11 C 4.545025 4.501181 4.267478 5.558397 3.918476 12 H 4.674727 4.848151 4.792873 5.918609 4.276246 13 H 5.250226 5.047051 4.856118 6.040181 4.185927 14 H 5.096863 5.072536 4.634965 6.129663 4.720723 15 C 3.466756 2.505326 2.707608 2.750221 1.521779 16 H 3.796149 2.824964 2.588883 3.218861 2.155588 17 H 4.309830 3.451305 3.743224 3.699571 2.162637 18 H 3.711953 2.679170 2.931621 2.474995 2.157011 19 O 2.818456 2.446000 3.377061 2.612699 1.473641 20 O 2.629637 2.755248 3.812192 2.904308 2.335207 21 O 3.116608 3.324737 3.860847 4.201453 2.496578 22 O 2.508433 3.161491 3.701523 4.036875 3.003218 23 H 2.254420 2.966105 3.739128 3.637235 2.897507 6 7 8 9 10 6 C 0.000000 7 H 1.094212 0.000000 8 C 1.525496 2.149479 0.000000 9 H 2.144820 2.537925 1.091670 0.000000 10 H 2.139321 3.039509 1.089512 1.753349 0.000000 11 C 2.530195 2.699534 1.522249 2.154212 2.153294 12 H 2.782640 3.014929 2.162143 3.061754 2.507826 13 H 2.799387 2.520071 2.169958 2.511405 3.066728 14 H 3.475970 3.715268 2.162300 2.492251 2.487603 15 C 2.516414 2.546458 3.244856 2.883587 3.795476 16 H 2.749263 2.789642 2.942124 2.249889 3.540333 17 H 2.760044 2.349585 3.691665 3.419571 4.434803 18 H 3.472230 3.589789 4.186059 3.767829 4.576103 19 O 2.451168 2.748091 3.819835 4.116152 4.088531 20 O 3.014711 3.535674 4.307528 4.826505 4.316469 21 O 1.413505 1.935824 2.439984 3.362669 2.709784 22 O 2.332994 3.201887 2.852075 3.824204 2.535863 23 H 2.696388 3.538838 3.507908 4.359627 3.199054 11 12 13 14 15 11 C 0.000000 12 H 1.088500 0.000000 13 H 1.091337 1.763199 0.000000 14 H 1.089322 1.764383 1.763444 0.000000 15 C 4.485853 5.099011 4.469409 5.202892 0.000000 16 H 4.125263 4.922596 4.097720 4.664919 1.088426 17 H 4.672661 5.239190 4.420486 5.488988 1.089250 18 H 5.512070 6.115728 5.544346 6.179156 1.088929 19 O 4.981002 5.116266 5.151652 5.905618 2.329363 20 O 5.402681 5.308187 5.745385 6.313488 3.530030 21 O 2.956302 2.648239 3.328411 3.949844 3.727305 22 O 3.495063 3.056272 4.201536 4.256194 4.462158 23 H 4.343775 3.977707 4.974039 5.138529 4.407930 16 17 18 19 20 16 H 0.000000 17 H 1.767729 0.000000 18 H 1.764584 1.769377 0.000000 19 O 3.304139 2.510975 2.609301 0.000000 20 O 4.419170 3.795273 3.743966 1.297266 0.000000 21 O 4.129030 3.842003 4.574563 2.740994 2.736521 22 O 4.816252 4.847926 5.147508 3.292745 2.822425 23 H 4.942449 4.808120 4.931187 2.825219 2.053333 21 22 23 21 O 0.000000 22 O 1.423816 0.000000 23 H 1.853390 0.968317 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 0.857785 -0.438290 1.917295 2 6 0 1.076385 0.547948 1.522925 3 1 0 0.443523 1.267354 2.039948 4 1 0 2.115664 0.796271 1.735185 5 6 0 0.825347 0.649891 0.027432 6 6 0 -0.569511 0.159815 -0.455833 7 1 0 -0.700249 0.539148 -1.473828 8 6 0 -1.715471 0.662253 0.416788 9 1 0 -1.593674 1.734956 0.578707 10 1 0 -1.646084 0.182903 1.392721 11 6 0 -3.077195 0.383052 -0.203692 12 1 0 -3.218894 -0.685230 -0.357080 13 1 0 -3.178910 0.878483 -1.170760 14 1 0 -3.876092 0.743209 0.443357 15 6 0 1.072108 2.066971 -0.469362 16 1 0 0.306962 2.739171 -0.085474 17 1 0 1.050747 2.103602 -1.557787 18 1 0 2.042617 2.423812 -0.127978 19 8 0 1.853979 -0.115163 -0.699359 20 8 0 2.050454 -1.317992 -0.254952 21 8 0 -0.649425 -1.231393 -0.692792 22 8 0 -0.584320 -1.953353 0.532682 23 1 0 0.361117 -2.161760 0.551506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7641192 1.1185904 0.8629795 ********************************************************************** 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 -- -19.37987 -19.33167 -19.31423 -19.30181 -10.37470 Alpha occ. eigenvalues -- -10.35591 -10.29966 -10.29369 -10.29307 -10.27640 Alpha occ. eigenvalues -- -1.31671 -1.23577 -1.02964 -0.99599 -0.90236 Alpha occ. eigenvalues -- -0.86891 -0.81515 -0.78510 -0.71969 -0.67824 Alpha occ. eigenvalues -- -0.63488 -0.62096 -0.60424 -0.59041 -0.57475 Alpha occ. eigenvalues -- -0.55502 -0.53461 -0.52122 -0.51132 -0.49977 Alpha occ. eigenvalues -- -0.48977 -0.48857 -0.46701 -0.45459 -0.45128 Alpha occ. eigenvalues -- -0.43466 -0.42775 -0.38202 -0.38016 -0.37143 Alpha occ. eigenvalues -- -0.35257 Alpha virt. eigenvalues -- 0.02540 0.03380 0.03531 0.04261 0.05098 Alpha virt. eigenvalues -- 0.05299 0.05673 0.05956 0.06570 0.07391 Alpha virt. eigenvalues -- 0.07878 0.08120 0.08714 0.09932 0.10076 Alpha virt. eigenvalues -- 0.10780 0.10902 0.11388 0.11689 0.12121 Alpha virt. eigenvalues -- 0.12616 0.12952 0.13010 0.14002 0.14160 Alpha virt. eigenvalues -- 0.14648 0.15074 0.15364 0.15767 0.16413 Alpha virt. eigenvalues -- 0.16613 0.16688 0.17227 0.17885 0.18305 Alpha virt. eigenvalues -- 0.18951 0.19441 0.20009 0.20303 0.20627 Alpha virt. eigenvalues -- 0.21418 0.21929 0.22303 0.22884 0.23424 Alpha virt. eigenvalues -- 0.23803 0.24328 0.25077 0.25644 0.25914 Alpha virt. eigenvalues -- 0.26062 0.26429 0.26882 0.27225 0.27807 Alpha virt. eigenvalues -- 0.28197 0.28347 0.28600 0.29011 0.29393 Alpha virt. eigenvalues -- 0.30354 0.30451 0.30799 0.31658 0.32002 Alpha virt. eigenvalues -- 0.32583 0.32861 0.33511 0.34150 0.34296 Alpha virt. eigenvalues -- 0.35271 0.35334 0.35752 0.36535 0.36833 Alpha virt. eigenvalues -- 0.37080 0.37288 0.37472 0.38656 0.38831 Alpha virt. eigenvalues -- 0.39198 0.39810 0.39993 0.40713 0.41137 Alpha virt. eigenvalues -- 0.41276 0.41854 0.42078 0.42611 0.42745 Alpha virt. eigenvalues -- 0.43044 0.43676 0.44413 0.44886 0.44994 Alpha virt. eigenvalues -- 0.45288 0.45994 0.46644 0.46990 0.47204 Alpha virt. eigenvalues -- 0.47943 0.48526 0.48940 0.49019 0.49320 Alpha virt. eigenvalues -- 0.49893 0.50442 0.50607 0.51816 0.52245 Alpha virt. eigenvalues -- 0.52311 0.53066 0.53638 0.53689 0.54402 Alpha virt. eigenvalues -- 0.55211 0.55530 0.55982 0.56580 0.56938 Alpha virt. eigenvalues -- 0.57352 0.57609 0.58011 0.58767 0.59104 Alpha virt. eigenvalues -- 0.59686 0.59790 0.60438 0.61404 0.61718 Alpha virt. eigenvalues -- 0.62570 0.62676 0.63600 0.63916 0.64873 Alpha virt. eigenvalues -- 0.65658 0.66134 0.66493 0.67545 0.68473 Alpha virt. eigenvalues -- 0.68840 0.69021 0.69946 0.70562 0.71383 Alpha virt. eigenvalues -- 0.72355 0.72770 0.73364 0.73711 0.74323 Alpha virt. eigenvalues -- 0.75735 0.76223 0.76968 0.77526 0.77905 Alpha virt. eigenvalues -- 0.78408 0.79182 0.79615 0.80139 0.80555 Alpha virt. eigenvalues -- 0.80886 0.81590 0.82300 0.83016 0.83624 Alpha virt. eigenvalues -- 0.84090 0.84732 0.85084 0.85458 0.86007 Alpha virt. eigenvalues -- 0.86949 0.88029 0.88183 0.88443 0.89402 Alpha virt. eigenvalues -- 0.90050 0.90575 0.90936 0.91796 0.91951 Alpha virt. eigenvalues -- 0.92234 0.92542 0.93250 0.93424 0.94298 Alpha virt. eigenvalues -- 0.94614 0.95051 0.95784 0.96369 0.96687 Alpha virt. eigenvalues -- 0.98104 0.98726 0.99118 0.99954 1.00359 Alpha virt. eigenvalues -- 1.00835 1.01735 1.01982 1.03269 1.03599 Alpha virt. eigenvalues -- 1.04551 1.04985 1.05456 1.05929 1.06725 Alpha virt. eigenvalues -- 1.07350 1.07579 1.08293 1.08461 1.09088 Alpha virt. eigenvalues -- 1.09925 1.10230 1.10686 1.11324 1.12196 Alpha virt. eigenvalues -- 1.12351 1.12904 1.13653 1.14199 1.15039 Alpha virt. eigenvalues -- 1.15459 1.16039 1.16949 1.17556 1.18278 Alpha virt. eigenvalues -- 1.19052 1.19937 1.20656 1.21127 1.22290 Alpha virt. eigenvalues -- 1.22815 1.23384 1.24235 1.25306 1.25465 Alpha virt. eigenvalues -- 1.26822 1.27221 1.27400 1.28315 1.28865 Alpha virt. eigenvalues -- 1.29318 1.30685 1.31013 1.31580 1.32146 Alpha virt. eigenvalues -- 1.33319 1.33903 1.34852 1.36198 1.36808 Alpha virt. eigenvalues -- 1.38089 1.38408 1.38625 1.39177 1.39845 Alpha virt. eigenvalues -- 1.40801 1.41087 1.41841 1.42039 1.42800 Alpha virt. eigenvalues -- 1.42935 1.43460 1.44372 1.45154 1.46507 Alpha virt. eigenvalues -- 1.46973 1.47629 1.47977 1.48549 1.49270 Alpha virt. eigenvalues -- 1.50201 1.50521 1.51982 1.52423 1.53164 Alpha virt. eigenvalues -- 1.54505 1.54794 1.56547 1.56881 1.57596 Alpha virt. eigenvalues -- 1.57682 1.58147 1.59020 1.59363 1.60094 Alpha virt. eigenvalues -- 1.60805 1.60932 1.62344 1.62785 1.63275 Alpha virt. eigenvalues -- 1.63553 1.64134 1.64748 1.65356 1.66124 Alpha virt. eigenvalues -- 1.66572 1.67228 1.67883 1.68639 1.68844 Alpha virt. eigenvalues -- 1.69858 1.70172 1.70787 1.71596 1.72080 Alpha virt. eigenvalues -- 1.72691 1.74054 1.74632 1.75540 1.75736 Alpha virt. eigenvalues -- 1.76385 1.77319 1.77896 1.79250 1.79370 Alpha virt. eigenvalues -- 1.80338 1.80894 1.81690 1.82081 1.83786 Alpha virt. eigenvalues -- 1.84351 1.85269 1.85883 1.86791 1.86992 Alpha virt. eigenvalues -- 1.87871 1.87964 1.89077 1.90552 1.91390 Alpha virt. eigenvalues -- 1.91625 1.92389 1.93038 1.94934 1.96383 Alpha virt. eigenvalues -- 1.97139 1.97341 1.98422 1.98997 1.99463 Alpha virt. eigenvalues -- 2.00319 2.00933 2.01812 2.02893 2.03945 Alpha virt. eigenvalues -- 2.05151 2.06060 2.06581 2.07228 2.07504 Alpha virt. eigenvalues -- 2.08680 2.10642 2.11656 2.11907 2.12826 Alpha virt. eigenvalues -- 2.13353 2.13803 2.14829 2.15872 2.17107 Alpha virt. eigenvalues -- 2.17806 2.18692 2.19474 2.20032 2.20260 Alpha virt. eigenvalues -- 2.22820 2.23371 2.24239 2.24972 2.25371 Alpha virt. eigenvalues -- 2.26239 2.26398 2.28154 2.28594 2.29827 Alpha virt. eigenvalues -- 2.31130 2.32612 2.32796 2.34504 2.34645 Alpha virt. eigenvalues -- 2.35796 2.36537 2.37142 2.38366 2.38754 Alpha virt. eigenvalues -- 2.40879 2.41472 2.43120 2.43848 2.45506 Alpha virt. eigenvalues -- 2.46131 2.48300 2.49278 2.50269 2.51939 Alpha virt. eigenvalues -- 2.53552 2.55399 2.57833 2.58343 2.59616 Alpha virt. eigenvalues -- 2.61751 2.62833 2.64051 2.64163 2.65952 Alpha virt. eigenvalues -- 2.67878 2.69706 2.70392 2.72884 2.75485 Alpha virt. eigenvalues -- 2.76814 2.78537 2.80841 2.81070 2.82878 Alpha virt. eigenvalues -- 2.85365 2.86990 2.88416 2.90422 2.91504 Alpha virt. eigenvalues -- 2.94007 2.94546 2.98566 2.99208 3.00590 Alpha virt. eigenvalues -- 3.03054 3.03703 3.04981 3.07746 3.09651 Alpha virt. eigenvalues -- 3.11329 3.12007 3.15774 3.16460 3.18280 Alpha virt. eigenvalues -- 3.18923 3.21093 3.21882 3.23569 3.25578 Alpha virt. eigenvalues -- 3.26805 3.27327 3.28568 3.29265 3.31093 Alpha virt. eigenvalues -- 3.32423 3.34163 3.35721 3.38161 3.40808 Alpha virt. eigenvalues -- 3.41094 3.41326 3.43410 3.43490 3.44716 Alpha virt. eigenvalues -- 3.46410 3.47505 3.48133 3.49013 3.49130 Alpha virt. eigenvalues -- 3.51273 3.52738 3.53372 3.54232 3.56807 Alpha virt. eigenvalues -- 3.57527 3.58323 3.59215 3.59682 3.60788 Alpha virt. eigenvalues -- 3.62030 3.62869 3.63575 3.64539 3.65869 Alpha virt. eigenvalues -- 3.67723 3.68353 3.69049 3.70529 3.70763 Alpha virt. eigenvalues -- 3.72260 3.73165 3.74759 3.75048 3.75734 Alpha virt. eigenvalues -- 3.75989 3.77452 3.78392 3.79203 3.80050 Alpha virt. eigenvalues -- 3.80823 3.82221 3.83324 3.83926 3.84429 Alpha virt. eigenvalues -- 3.86541 3.87429 3.88954 3.90744 3.91046 Alpha virt. eigenvalues -- 3.91958 3.94176 3.95300 3.97557 3.98583 Alpha virt. eigenvalues -- 3.99405 4.00739 4.01761 4.02193 4.03728 Alpha virt. eigenvalues -- 4.03941 4.05056 4.06416 4.06672 4.08230 Alpha virt. eigenvalues -- 4.08881 4.10875 4.11231 4.12524 4.13410 Alpha virt. eigenvalues -- 4.14479 4.16398 4.16565 4.18445 4.20152 Alpha virt. eigenvalues -- 4.22336 4.23600 4.23974 4.24462 4.26652 Alpha virt. eigenvalues -- 4.27936 4.29341 4.31641 4.32225 4.32785 Alpha virt. eigenvalues -- 4.33882 4.36480 4.37257 4.38365 4.41123 Alpha virt. eigenvalues -- 4.42064 4.42839 4.43760 4.45465 4.47039 Alpha virt. eigenvalues -- 4.48623 4.52419 4.52626 4.53056 4.53869 Alpha virt. eigenvalues -- 4.54914 4.56610 4.57000 4.59155 4.60653 Alpha virt. eigenvalues -- 4.61789 4.62977 4.63706 4.63848 4.64271 Alpha virt. eigenvalues -- 4.66249 4.67320 4.68283 4.69103 4.70900 Alpha virt. eigenvalues -- 4.72970 4.73808 4.75352 4.77222 4.78058 Alpha virt. eigenvalues -- 4.79290 4.81486 4.81991 4.83825 4.84820 Alpha virt. eigenvalues -- 4.86506 4.87595 4.89112 4.90260 4.92234 Alpha virt. eigenvalues -- 4.92454 4.96312 4.97370 4.98044 4.99226 Alpha virt. eigenvalues -- 5.01479 5.03199 5.05564 5.07569 5.08324 Alpha virt. eigenvalues -- 5.09223 5.10291 5.10603 5.12563 5.13976 Alpha virt. eigenvalues -- 5.15351 5.16029 5.17834 5.18519 5.19313 Alpha virt. eigenvalues -- 5.21119 5.22100 5.22996 5.24995 5.26054 Alpha virt. eigenvalues -- 5.26709 5.27506 5.28856 5.32133 5.33751 Alpha virt. eigenvalues -- 5.35456 5.36021 5.37563 5.39010 5.40153 Alpha virt. eigenvalues -- 5.42540 5.43794 5.46063 5.46683 5.48394 Alpha virt. eigenvalues -- 5.50310 5.52208 5.53232 5.56872 5.58454 Alpha virt. eigenvalues -- 5.60660 5.61889 5.64335 5.65201 5.70920 Alpha virt. eigenvalues -- 5.75384 5.77308 5.80091 5.81534 5.83880 Alpha virt. eigenvalues -- 5.85586 5.89335 5.91313 5.93030 5.94897 Alpha virt. eigenvalues -- 5.97663 5.97776 6.00560 6.01241 6.03328 Alpha virt. eigenvalues -- 6.04386 6.05767 6.09401 6.11615 6.14727 Alpha virt. eigenvalues -- 6.16248 6.23864 6.28555 6.30003 6.31966 Alpha virt. eigenvalues -- 6.36903 6.40013 6.42722 6.47512 6.49949 Alpha virt. eigenvalues -- 6.51994 6.54003 6.54809 6.56669 6.59003 Alpha virt. eigenvalues -- 6.59924 6.61142 6.64969 6.67227 6.69070 Alpha virt. eigenvalues -- 6.69330 6.71368 6.73467 6.74769 6.75573 Alpha virt. eigenvalues -- 6.78690 6.82794 6.85518 6.86044 6.94502 Alpha virt. eigenvalues -- 6.95949 6.97945 7.01580 7.02743 7.04443 Alpha virt. eigenvalues -- 7.05597 7.08359 7.11213 7.14623 7.16402 Alpha virt. eigenvalues -- 7.18982 7.24049 7.25071 7.28319 7.33543 Alpha virt. eigenvalues -- 7.35449 7.46361 7.47934 7.50279 7.55729 Alpha virt. eigenvalues -- 7.70855 7.78112 7.85125 7.91810 8.04400 Alpha virt. eigenvalues -- 8.27968 8.44435 8.47010 13.99760 15.82200 Alpha virt. eigenvalues -- 15.92085 16.03098 17.59001 17.75185 18.20461 Alpha virt. eigenvalues -- 18.30992 18.87430 19.75487 Beta occ. eigenvalues -- -19.37071 -19.31514 -19.31413 -19.30179 -10.37502 Beta occ. eigenvalues -- -10.35563 -10.29964 -10.29362 -10.29293 -10.27639 Beta occ. eigenvalues -- -1.28844 -1.23519 -1.02541 -0.97662 -0.89260 Beta occ. eigenvalues -- -0.86022 -0.81413 -0.78406 -0.71572 -0.67255 Beta occ. eigenvalues -- -0.62799 -0.60272 -0.59906 -0.57890 -0.56902 Beta occ. eigenvalues -- -0.53390 -0.52107 -0.51279 -0.50913 -0.49652 Beta occ. eigenvalues -- -0.48731 -0.48045 -0.46662 -0.45240 -0.44399 Beta occ. eigenvalues -- -0.43287 -0.42272 -0.37895 -0.36192 -0.35434 Beta virt. eigenvalues -- -0.04050 0.02544 0.03398 0.03530 0.04291 Beta virt. eigenvalues -- 0.05099 0.05309 0.05695 0.05977 0.06586 Beta virt. eigenvalues -- 0.07416 0.07880 0.08134 0.08744 0.09940 Beta virt. eigenvalues -- 0.10102 0.10832 0.10911 0.11397 0.11800 Beta virt. eigenvalues -- 0.12173 0.12647 0.12958 0.13031 0.14139 Beta virt. eigenvalues -- 0.14182 0.14658 0.15097 0.15450 0.15783 Beta virt. eigenvalues -- 0.16417 0.16691 0.16903 0.17259 0.17982 Beta virt. eigenvalues -- 0.18328 0.19079 0.19511 0.20039 0.20383 Beta virt. eigenvalues -- 0.20665 0.21471 0.22105 0.22436 0.22977 Beta virt. eigenvalues -- 0.23669 0.23859 0.24352 0.25139 0.25733 Beta virt. eigenvalues -- 0.26032 0.26301 0.26538 0.26984 0.27297 Beta virt. eigenvalues -- 0.27885 0.28352 0.28433 0.28737 0.29156 Beta virt. eigenvalues -- 0.29492 0.30421 0.30521 0.30884 0.31714 Beta virt. eigenvalues -- 0.32163 0.32598 0.32867 0.33527 0.34148 Beta virt. eigenvalues -- 0.34322 0.35296 0.35345 0.35785 0.36570 Beta virt. eigenvalues -- 0.36907 0.37125 0.37302 0.37492 0.38668 Beta virt. eigenvalues -- 0.38827 0.39236 0.39861 0.40033 0.40750 Beta virt. eigenvalues -- 0.41171 0.41284 0.41890 0.42089 0.42639 Beta virt. eigenvalues -- 0.42754 0.43063 0.43711 0.44491 0.44901 Beta virt. eigenvalues -- 0.45052 0.45325 0.46031 0.46650 0.47050 Beta virt. eigenvalues -- 0.47222 0.47951 0.48532 0.48985 0.49058 Beta virt. eigenvalues -- 0.49321 0.49907 0.50466 0.50619 0.51848 Beta virt. eigenvalues -- 0.52285 0.52332 0.53088 0.53648 0.53721 Beta virt. eigenvalues -- 0.54417 0.55240 0.55595 0.56028 0.56615 Beta virt. eigenvalues -- 0.56961 0.57401 0.57621 0.58020 0.58857 Beta virt. eigenvalues -- 0.59121 0.59699 0.59812 0.60474 0.61421 Beta virt. eigenvalues -- 0.61768 0.62591 0.62719 0.63712 0.63963 Beta virt. eigenvalues -- 0.64914 0.65678 0.66182 0.66612 0.67641 Beta virt. eigenvalues -- 0.68502 0.68865 0.69128 0.70027 0.70591 Beta virt. eigenvalues -- 0.71518 0.72412 0.72799 0.73427 0.73731 Beta virt. eigenvalues -- 0.74364 0.75760 0.76280 0.77020 0.77621 Beta virt. eigenvalues -- 0.78047 0.78437 0.79201 0.79825 0.80298 Beta virt. eigenvalues -- 0.80558 0.80950 0.81609 0.82327 0.83033 Beta virt. eigenvalues -- 0.83685 0.84108 0.84768 0.85108 0.85496 Beta virt. eigenvalues -- 0.86145 0.86998 0.88065 0.88228 0.88460 Beta virt. eigenvalues -- 0.89427 0.90069 0.90690 0.90993 0.91821 Beta virt. eigenvalues -- 0.91961 0.92278 0.92584 0.93413 0.93502 Beta virt. eigenvalues -- 0.94325 0.94705 0.95140 0.95825 0.96438 Beta virt. eigenvalues -- 0.96722 0.98297 0.98787 0.99172 1.00017 Beta virt. eigenvalues -- 1.00391 1.00889 1.01774 1.02063 1.03305 Beta virt. eigenvalues -- 1.03742 1.04628 1.05045 1.05593 1.05961 Beta virt. eigenvalues -- 1.06786 1.07379 1.07609 1.08322 1.08508 Beta virt. eigenvalues -- 1.09167 1.10033 1.10245 1.10707 1.11426 Beta virt. eigenvalues -- 1.12254 1.12447 1.12948 1.13672 1.14230 Beta virt. eigenvalues -- 1.15064 1.15496 1.16075 1.16999 1.17621 Beta virt. eigenvalues -- 1.18308 1.19190 1.20003 1.20712 1.21144 Beta virt. eigenvalues -- 1.22339 1.22848 1.23426 1.24237 1.25343 Beta virt. eigenvalues -- 1.25541 1.26879 1.27260 1.27432 1.28335 Beta virt. eigenvalues -- 1.28897 1.29402 1.30742 1.31058 1.31646 Beta virt. eigenvalues -- 1.32170 1.33366 1.33982 1.34879 1.36335 Beta virt. eigenvalues -- 1.36873 1.38138 1.38480 1.38724 1.39280 Beta virt. eigenvalues -- 1.39857 1.41033 1.41190 1.41901 1.42063 Beta virt. eigenvalues -- 1.42898 1.43153 1.43663 1.44436 1.45230 Beta virt. eigenvalues -- 1.46539 1.47130 1.47690 1.48046 1.48577 Beta virt. eigenvalues -- 1.49282 1.50239 1.50625 1.52043 1.52461 Beta virt. eigenvalues -- 1.53264 1.54576 1.54883 1.56557 1.56935 Beta virt. eigenvalues -- 1.57676 1.57755 1.58208 1.59107 1.59478 Beta virt. eigenvalues -- 1.60120 1.60829 1.60978 1.62378 1.62836 Beta virt. eigenvalues -- 1.63406 1.63595 1.64225 1.64769 1.65409 Beta virt. eigenvalues -- 1.66192 1.66616 1.67286 1.67917 1.68661 Beta virt. eigenvalues -- 1.68864 1.69898 1.70280 1.70870 1.71653 Beta virt. eigenvalues -- 1.72131 1.72824 1.74134 1.74707 1.75621 Beta virt. eigenvalues -- 1.75870 1.76427 1.77372 1.77980 1.79319 Beta virt. eigenvalues -- 1.79442 1.80397 1.80998 1.81777 1.82123 Beta virt. eigenvalues -- 1.83870 1.84409 1.85341 1.85920 1.86865 Beta virt. eigenvalues -- 1.87118 1.87978 1.88028 1.89151 1.90606 Beta virt. eigenvalues -- 1.91482 1.91780 1.92449 1.93145 1.95035 Beta virt. eigenvalues -- 1.96490 1.97226 1.97575 1.98548 1.99210 Beta virt. eigenvalues -- 1.99613 2.00433 2.01050 2.01859 2.02970 Beta virt. eigenvalues -- 2.04075 2.05237 2.06124 2.06734 2.07371 Beta virt. eigenvalues -- 2.07751 2.08922 2.10794 2.11824 2.12135 Beta virt. eigenvalues -- 2.13212 2.13674 2.13904 2.14905 2.16077 Beta virt. eigenvalues -- 2.17395 2.18030 2.18778 2.19581 2.20227 Beta virt. eigenvalues -- 2.20544 2.22898 2.23560 2.24408 2.25109 Beta virt. eigenvalues -- 2.25775 2.26473 2.26788 2.28485 2.28870 Beta virt. eigenvalues -- 2.30107 2.31397 2.32840 2.33307 2.34652 Beta virt. eigenvalues -- 2.34844 2.36079 2.36723 2.37276 2.38601 Beta virt. eigenvalues -- 2.38941 2.41091 2.41777 2.43501 2.43990 Beta virt. eigenvalues -- 2.45699 2.46300 2.48560 2.49655 2.50520 Beta virt. eigenvalues -- 2.52333 2.53784 2.55749 2.58087 2.58568 Beta virt. eigenvalues -- 2.59840 2.62009 2.63267 2.64240 2.64315 Beta virt. eigenvalues -- 2.66157 2.68095 2.69901 2.70957 2.73077 Beta virt. eigenvalues -- 2.75618 2.76934 2.78873 2.80983 2.81333 Beta virt. eigenvalues -- 2.83071 2.85531 2.87307 2.88635 2.90532 Beta virt. eigenvalues -- 2.91786 2.94148 2.94863 2.98730 2.99530 Beta virt. eigenvalues -- 3.00889 3.03408 3.03954 3.05077 3.07847 Beta virt. eigenvalues -- 3.09803 3.11841 3.12115 3.15832 3.16657 Beta virt. eigenvalues -- 3.18604 3.19226 3.21334 3.21970 3.23758 Beta virt. eigenvalues -- 3.25756 3.26886 3.27371 3.28888 3.29467 Beta virt. eigenvalues -- 3.31476 3.32824 3.34382 3.35832 3.38322 Beta virt. eigenvalues -- 3.41062 3.41149 3.41607 3.43471 3.43551 Beta virt. eigenvalues -- 3.44773 3.46519 3.47636 3.48196 3.49114 Beta virt. eigenvalues -- 3.49269 3.51340 3.52843 3.53568 3.54319 Beta virt. eigenvalues -- 3.56869 3.57593 3.58380 3.59263 3.59727 Beta virt. eigenvalues -- 3.60820 3.62113 3.62897 3.63712 3.64631 Beta virt. eigenvalues -- 3.65904 3.67828 3.68408 3.69122 3.70587 Beta virt. eigenvalues -- 3.70795 3.72361 3.73213 3.74783 3.75147 Beta virt. eigenvalues -- 3.75780 3.76025 3.77478 3.78457 3.79247 Beta virt. eigenvalues -- 3.80152 3.80854 3.82257 3.83435 3.83967 Beta virt. eigenvalues -- 3.84462 3.86633 3.87464 3.89102 3.90851 Beta virt. eigenvalues -- 3.91107 3.92005 3.94223 3.95396 3.97593 Beta virt. eigenvalues -- 3.98652 3.99483 4.00763 4.01828 4.02255 Beta virt. eigenvalues -- 4.03822 4.03982 4.05086 4.06507 4.06723 Beta virt. eigenvalues -- 4.08351 4.08939 4.10930 4.11291 4.12644 Beta virt. eigenvalues -- 4.13474 4.14518 4.16453 4.16736 4.18554 Beta virt. eigenvalues -- 4.20210 4.22415 4.23641 4.24054 4.24515 Beta virt. eigenvalues -- 4.26702 4.28039 4.29379 4.31780 4.32362 Beta virt. eigenvalues -- 4.32857 4.33962 4.36526 4.37365 4.38437 Beta virt. eigenvalues -- 4.41190 4.42108 4.43013 4.43964 4.45865 Beta virt. eigenvalues -- 4.47245 4.48776 4.52523 4.52659 4.53311 Beta virt. eigenvalues -- 4.53914 4.55263 4.56644 4.57164 4.59234 Beta virt. eigenvalues -- 4.60756 4.61844 4.63130 4.63783 4.64429 Beta virt. eigenvalues -- 4.65303 4.66613 4.67390 4.68902 4.69201 Beta virt. eigenvalues -- 4.71038 4.73080 4.74277 4.75492 4.77545 Beta virt. eigenvalues -- 4.78576 4.79368 4.81728 4.82077 4.83887 Beta virt. eigenvalues -- 4.84957 4.86712 4.87750 4.89567 4.90377 Beta virt. eigenvalues -- 4.92396 4.92592 4.96449 4.97672 4.98109 Beta virt. eigenvalues -- 4.99367 5.01518 5.03247 5.05718 5.07708 Beta virt. eigenvalues -- 5.08405 5.09242 5.10378 5.10698 5.12714 Beta virt. eigenvalues -- 5.14191 5.15435 5.16267 5.17909 5.18723 Beta virt. eigenvalues -- 5.19398 5.21162 5.22191 5.23034 5.25024 Beta virt. eigenvalues -- 5.26126 5.26828 5.27523 5.28944 5.32193 Beta virt. eigenvalues -- 5.33869 5.35523 5.36082 5.37616 5.39109 Beta virt. eigenvalues -- 5.40194 5.42566 5.43822 5.46102 5.46741 Beta virt. eigenvalues -- 5.48421 5.50336 5.52273 5.53365 5.56911 Beta virt. eigenvalues -- 5.58477 5.60696 5.61925 5.64479 5.65319 Beta virt. eigenvalues -- 5.71028 5.75426 5.77504 5.80141 5.81782 Beta virt. eigenvalues -- 5.84083 5.86192 5.89717 5.91357 5.93376 Beta virt. eigenvalues -- 5.94949 5.97785 5.98135 6.01324 6.02216 Beta virt. eigenvalues -- 6.03402 6.04570 6.06171 6.09854 6.12280 Beta virt. eigenvalues -- 6.15045 6.16591 6.24216 6.29937 6.30873 Beta virt. eigenvalues -- 6.33694 6.38169 6.40960 6.44588 6.48707 Beta virt. eigenvalues -- 6.51527 6.52405 6.54606 6.56214 6.57333 Beta virt. eigenvalues -- 6.59598 6.60327 6.62018 6.65601 6.68617 Beta virt. eigenvalues -- 6.69606 6.70032 6.72546 6.73718 6.75197 Beta virt. eigenvalues -- 6.76202 6.79975 6.84052 6.86573 6.89352 Beta virt. eigenvalues -- 6.96998 6.97974 6.99381 7.02366 7.03956 Beta virt. eigenvalues -- 7.05220 7.07006 7.10418 7.11900 7.14754 Beta virt. eigenvalues -- 7.16754 7.22143 7.24497 7.27066 7.29174 Beta virt. eigenvalues -- 7.33887 7.38000 7.46722 7.49327 7.51838 Beta virt. eigenvalues -- 7.57257 7.70938 7.78171 7.85819 7.92294 Beta virt. eigenvalues -- 8.05679 8.28019 8.44630 8.47811 14.02468 Beta virt. eigenvalues -- 15.82441 15.92344 16.04015 17.59007 17.75206 Beta virt. eigenvalues -- 18.20493 18.30991 18.87454 19.75523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465307 0.378851 -0.015665 -0.065352 -0.058696 -0.105473 2 C 0.378851 6.842117 0.370114 0.570707 -0.585386 -0.146152 3 H -0.015665 0.370114 0.419911 -0.013282 0.069544 0.020228 4 H -0.065352 0.570707 -0.013282 0.572781 -0.222352 0.037733 5 C -0.058696 -0.585386 0.069544 -0.222352 8.077842 -0.932911 6 C -0.105473 -0.146152 0.020228 0.037733 -0.932911 7.451851 7 H -0.014928 0.025405 0.008059 0.012093 -0.553329 0.326621 8 C 0.021902 -0.055674 -0.002938 0.000184 0.167891 -0.408799 9 H -0.005125 0.009810 0.000576 0.000133 0.016474 -0.005828 10 H -0.011132 -0.043039 -0.018012 0.004682 -0.057840 -0.064865 11 C 0.005001 0.004261 -0.001413 -0.000001 0.023006 -0.018006 12 H 0.000603 0.001336 -0.000787 0.000155 0.016934 -0.066702 13 H 0.000884 0.001555 -0.000435 -0.000079 0.007866 -0.001606 14 H 0.000042 0.000977 -0.000129 0.000034 -0.003329 0.000612 15 C 0.050115 -0.193158 -0.074778 -0.057187 -0.838089 -0.178667 16 H 0.003962 -0.012388 -0.008642 0.002565 -0.102932 -0.022922 17 H 0.006151 -0.008884 -0.003872 -0.012499 -0.061298 -0.112520 18 H 0.000932 -0.044063 -0.001009 -0.015278 -0.081498 0.016334 19 O -0.007747 0.054219 -0.005273 0.014364 -0.685997 0.283960 20 O 0.030556 -0.005178 -0.005938 -0.001666 -0.154959 0.054571 21 O 0.014856 0.048859 0.003184 -0.003319 0.105930 -0.536574 22 O -0.032534 -0.007133 -0.006077 0.005105 0.013708 -0.138312 23 H -0.003133 -0.000953 -0.000780 0.002146 0.001609 0.017804 7 8 9 10 11 12 1 H -0.014928 0.021902 -0.005125 -0.011132 0.005001 0.000603 2 C 0.025405 -0.055674 0.009810 -0.043039 0.004261 0.001336 3 H 0.008059 -0.002938 0.000576 -0.018012 -0.001413 -0.000787 4 H 0.012093 0.000184 0.000133 0.004682 -0.000001 0.000155 5 C -0.553329 0.167891 0.016474 -0.057840 0.023006 0.016934 6 C 0.326621 -0.408799 -0.005828 -0.064865 -0.018006 -0.066702 7 H 1.081846 -0.141416 0.028601 0.024982 -0.066055 -0.023371 8 C -0.141416 6.188231 0.200304 0.512927 -0.136539 0.020544 9 H 0.028601 0.200304 0.587637 -0.075020 -0.131021 0.008059 10 H 0.024982 0.512927 -0.075020 0.583597 -0.076492 -0.005723 11 C -0.066055 -0.136539 -0.131021 -0.076492 6.342098 0.370592 12 H -0.023371 0.020544 0.008059 -0.005723 0.370592 0.349288 13 H -0.022195 -0.012628 -0.018712 -0.007132 0.440627 0.009601 14 H -0.001993 -0.034016 -0.014125 0.002774 0.445680 -0.003091 15 C -0.189471 0.005722 -0.015140 0.006271 0.008796 0.001373 16 H 0.011977 0.019636 -0.013993 0.006434 -0.000514 -0.000110 17 H -0.084810 0.004373 0.001302 -0.001278 0.003404 0.000596 18 H -0.003347 -0.004128 -0.001181 -0.000640 0.000379 0.000115 19 O 0.110733 -0.000871 0.001777 0.006795 -0.002669 -0.000542 20 O 0.002277 -0.002336 -0.001300 -0.000345 0.000665 0.000354 21 O 0.052337 0.049667 -0.014762 0.016244 -0.001669 0.015187 22 O -0.031159 -0.011797 0.023125 0.017608 -0.004919 0.013399 23 H 0.001551 0.009591 -0.003726 0.000702 0.000669 -0.000993 13 14 15 16 17 18 1 H 0.000884 0.000042 0.050115 0.003962 0.006151 0.000932 2 C 0.001555 0.000977 -0.193158 -0.012388 -0.008884 -0.044063 3 H -0.000435 -0.000129 -0.074778 -0.008642 -0.003872 -0.001009 4 H -0.000079 0.000034 -0.057187 0.002565 -0.012499 -0.015278 5 C 0.007866 -0.003329 -0.838089 -0.102932 -0.061298 -0.081498 6 C -0.001606 0.000612 -0.178667 -0.022922 -0.112520 0.016334 7 H -0.022195 -0.001993 -0.189471 0.011977 -0.084810 -0.003347 8 C -0.012628 -0.034016 0.005722 0.019636 0.004373 -0.004128 9 H -0.018712 -0.014125 -0.015140 -0.013993 0.001302 -0.001181 10 H -0.007132 0.002774 0.006271 0.006434 -0.001278 -0.000640 11 C 0.440627 0.445680 0.008796 -0.000514 0.003404 0.000379 12 H 0.009601 -0.003091 0.001373 -0.000110 0.000596 0.000115 13 H 0.362486 0.000192 0.003143 0.000710 0.001155 -0.000081 14 H 0.000192 0.356742 0.000875 -0.000275 0.000031 0.000019 15 C 0.003143 0.000875 7.448563 0.400693 0.581152 0.480548 16 H 0.000710 -0.000275 0.400693 0.411695 -0.022065 -0.009030 17 H 0.001155 0.000031 0.581152 -0.022065 0.454630 -0.000797 18 H -0.000081 0.000019 0.480548 -0.009030 -0.000797 0.422721 19 O -0.000817 -0.000187 0.005994 -0.002783 0.023257 0.021685 20 O 0.000297 -0.000026 0.019587 0.001229 -0.005066 -0.004078 21 O -0.009318 0.002656 -0.024340 0.003501 -0.000264 -0.001529 22 O -0.001587 -0.000848 0.006271 -0.001097 0.000776 0.001152 23 H 0.000141 0.000031 -0.001427 0.000280 -0.000571 -0.000228 19 20 21 22 23 1 H -0.007747 0.030556 0.014856 -0.032534 -0.003133 2 C 0.054219 -0.005178 0.048859 -0.007133 -0.000953 3 H -0.005273 -0.005938 0.003184 -0.006077 -0.000780 4 H 0.014364 -0.001666 -0.003319 0.005105 0.002146 5 C -0.685997 -0.154959 0.105930 0.013708 0.001609 6 C 0.283960 0.054571 -0.536574 -0.138312 0.017804 7 H 0.110733 0.002277 0.052337 -0.031159 0.001551 8 C -0.000871 -0.002336 0.049667 -0.011797 0.009591 9 H 0.001777 -0.001300 -0.014762 0.023125 -0.003726 10 H 0.006795 -0.000345 0.016244 0.017608 0.000702 11 C -0.002669 0.000665 -0.001669 -0.004919 0.000669 12 H -0.000542 0.000354 0.015187 0.013399 -0.000993 13 H -0.000817 0.000297 -0.009318 -0.001587 0.000141 14 H -0.000187 -0.000026 0.002656 -0.000848 0.000031 15 C 0.005994 0.019587 -0.024340 0.006271 -0.001427 16 H -0.002783 0.001229 0.003501 -0.001097 0.000280 17 H 0.023257 -0.005066 -0.000264 0.000776 -0.000571 18 H 0.021685 -0.004078 -0.001529 0.001152 -0.000228 19 O 8.842860 -0.306081 -0.010798 0.012301 -0.007263 20 O -0.306081 8.856905 -0.020123 -0.007968 -0.028245 21 O -0.010798 -0.020123 9.102500 -0.223281 0.020214 22 O 0.012301 -0.007968 -0.223281 8.656351 0.150744 23 H -0.007263 -0.028245 0.020214 0.150744 0.570704 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004361 0.002592 -0.004008 0.001254 -0.006556 0.006828 2 C 0.002592 -0.013448 0.003842 -0.006742 0.014662 0.025933 3 H -0.004008 0.003842 0.010582 -0.002220 0.001747 -0.007726 4 H 0.001254 -0.006742 -0.002220 -0.001640 0.003236 0.003435 5 C -0.006556 0.014662 0.001747 0.003236 -0.074008 0.075594 6 C 0.006828 0.025933 -0.007726 0.003435 0.075594 -0.064901 7 H -0.001109 -0.000886 0.000835 -0.000207 0.001722 -0.031386 8 C -0.001187 -0.003407 0.001939 -0.000428 -0.010995 0.009836 9 H -0.000431 -0.001970 0.001587 -0.000190 -0.007223 0.011124 10 H 0.001211 -0.000229 -0.003445 0.000369 0.000871 -0.002382 11 C -0.000402 -0.001360 0.000544 -0.000087 -0.004647 0.008070 12 H 0.000141 0.000203 -0.000084 0.000036 -0.001338 0.003349 13 H 0.000005 -0.000059 0.000030 0.000005 -0.000489 0.001267 14 H -0.000076 -0.000202 0.000101 -0.000024 0.000162 -0.000574 15 C -0.000895 -0.004928 -0.001442 0.001159 0.000334 -0.000858 16 H 0.000340 0.000818 -0.001171 -0.000339 -0.000132 -0.004910 17 H -0.000323 -0.001165 0.001221 -0.000219 0.001060 0.005681 18 H 0.000905 0.003382 -0.004422 0.002582 -0.016627 -0.002704 19 O 0.003478 -0.009040 -0.002894 -0.002774 -0.021448 -0.020363 20 O -0.007566 -0.006711 0.003962 -0.002663 0.035732 -0.000673 21 O 0.000104 0.001004 0.000232 -0.000018 -0.001579 -0.008400 22 O -0.000523 -0.001973 0.000254 -0.000153 -0.001552 0.002169 23 H -0.000793 0.000310 0.000695 -0.000379 0.002756 -0.003304 7 8 9 10 11 12 1 H -0.001109 -0.001187 -0.000431 0.001211 -0.000402 0.000141 2 C -0.000886 -0.003407 -0.001970 -0.000229 -0.001360 0.000203 3 H 0.000835 0.001939 0.001587 -0.003445 0.000544 -0.000084 4 H -0.000207 -0.000428 -0.000190 0.000369 -0.000087 0.000036 5 C 0.001722 -0.010995 -0.007223 0.000871 -0.004647 -0.001338 6 C -0.031386 0.009836 0.011124 -0.002382 0.008070 0.003349 7 H 0.021592 0.003640 0.005181 -0.000822 0.001183 -0.001704 8 C 0.003640 0.006548 -0.003891 0.000152 -0.001577 -0.000194 9 H 0.005181 -0.003891 -0.002602 -0.000243 -0.001520 -0.000680 10 H -0.000822 0.000152 -0.000243 0.009586 -0.002736 0.000604 11 C 0.001183 -0.001577 -0.001520 -0.002736 0.003274 -0.001646 12 H -0.001704 -0.000194 -0.000680 0.000604 -0.001646 0.001051 13 H -0.000892 0.000282 -0.000127 0.000079 -0.001045 0.000845 14 H 0.000281 -0.000059 0.000059 -0.000576 0.001368 -0.000403 15 C -0.002270 0.001525 -0.000195 -0.000440 0.000096 -0.000104 16 H -0.001199 0.000393 0.000793 -0.000032 0.000294 0.000010 17 H 0.002734 -0.000285 -0.000603 -0.000160 -0.000353 0.000022 18 H -0.002392 0.000000 -0.000001 0.000189 0.000178 0.000007 19 O 0.010838 -0.000119 0.000397 -0.000755 0.000622 -0.000367 20 O -0.006939 0.000470 0.000075 0.000583 0.000111 0.000386 21 O 0.001748 0.000606 0.000174 -0.000609 0.000580 0.000238 22 O 0.000799 -0.000004 -0.000205 0.000478 -0.000519 0.000102 23 H 0.000116 0.000637 0.000101 -0.000771 0.000185 -0.000072 13 14 15 16 17 18 1 H 0.000005 -0.000076 -0.000895 0.000340 -0.000323 0.000905 2 C -0.000059 -0.000202 -0.004928 0.000818 -0.001165 0.003382 3 H 0.000030 0.000101 -0.001442 -0.001171 0.001221 -0.004422 4 H 0.000005 -0.000024 0.001159 -0.000339 -0.000219 0.002582 5 C -0.000489 0.000162 0.000334 -0.000132 0.001060 -0.016627 6 C 0.001267 -0.000574 -0.000858 -0.004910 0.005681 -0.002704 7 H -0.000892 0.000281 -0.002270 -0.001199 0.002734 -0.002392 8 C 0.000282 -0.000059 0.001525 0.000393 -0.000285 0.000000 9 H -0.000127 0.000059 -0.000195 0.000793 -0.000603 -0.000001 10 H 0.000079 -0.000576 -0.000440 -0.000032 -0.000160 0.000189 11 C -0.001045 0.001368 0.000096 0.000294 -0.000353 0.000178 12 H 0.000845 -0.000403 -0.000104 0.000010 0.000022 0.000007 13 H 0.001141 -0.000735 -0.000293 0.000018 -0.000009 0.000002 14 H -0.000735 0.000792 0.000016 0.000024 -0.000028 0.000005 15 C -0.000293 0.000016 0.003417 0.000981 -0.005700 0.007498 16 H 0.000018 0.000024 0.000981 -0.002262 0.002661 0.002822 17 H -0.000009 -0.000028 -0.005700 0.002661 -0.000103 -0.005411 18 H 0.000002 0.000005 0.007498 0.002822 -0.005411 0.010082 19 O 0.000007 0.000085 0.014825 0.001040 -0.000104 0.007521 20 O 0.000055 -0.000042 -0.002573 -0.000128 -0.000174 -0.000713 21 O -0.000080 0.000184 0.000200 0.000074 0.000281 -0.000280 22 O -0.000005 -0.000079 -0.000024 0.000050 -0.000061 -0.000007 23 H -0.000017 0.000026 0.000231 -0.000057 0.000092 -0.000017 19 20 21 22 23 1 H 0.003478 -0.007566 0.000104 -0.000523 -0.000793 2 C -0.009040 -0.006711 0.001004 -0.001973 0.000310 3 H -0.002894 0.003962 0.000232 0.000254 0.000695 4 H -0.002774 -0.002663 -0.000018 -0.000153 -0.000379 5 C -0.021448 0.035732 -0.001579 -0.001552 0.002756 6 C -0.020363 -0.000673 -0.008400 0.002169 -0.003304 7 H 0.010838 -0.006939 0.001748 0.000799 0.000116 8 C -0.000119 0.000470 0.000606 -0.000004 0.000637 9 H 0.000397 0.000075 0.000174 -0.000205 0.000101 10 H -0.000755 0.000583 -0.000609 0.000478 -0.000771 11 C 0.000622 0.000111 0.000580 -0.000519 0.000185 12 H -0.000367 0.000386 0.000238 0.000102 -0.000072 13 H 0.000007 0.000055 -0.000080 -0.000005 -0.000017 14 H 0.000085 -0.000042 0.000184 -0.000079 0.000026 15 C 0.014825 -0.002573 0.000200 -0.000024 0.000231 16 H 0.001040 -0.000128 0.000074 0.000050 -0.000057 17 H -0.000104 -0.000174 0.000281 -0.000061 0.000092 18 H 0.007521 -0.000713 -0.000280 -0.000007 -0.000017 19 O 0.483363 -0.165905 0.006236 0.000616 0.000239 20 O -0.165905 0.849592 -0.006935 0.000713 -0.003830 21 O 0.006236 -0.006935 0.007562 0.000769 -0.000161 22 O 0.000616 0.000713 0.000769 0.000700 0.000424 23 H 0.000239 -0.003830 -0.000161 0.000424 -0.000020 Mulliken charges and spin densities: 1 2 1 H 0.340622 -0.002650 2 C -1.206206 0.000625 3 H 0.267412 0.000158 4 H 0.168333 -0.006009 5 C 1.837812 -0.008719 6 C 0.529622 0.005102 7 H 0.445592 0.000862 8 C -0.389830 0.003881 9 H 0.422135 -0.000391 10 H 0.178500 0.000924 11 C -1.205883 0.000614 12 H 0.293183 0.000400 13 H 0.245933 -0.000016 14 H 0.247355 0.000307 15 C -1.446846 0.010559 16 H 0.334070 0.000087 17 H 0.237097 -0.000946 18 H 0.223000 0.002599 19 O -0.346915 0.305496 20 O -0.423132 0.686829 21 O -0.589158 0.001928 22 O -0.433827 0.001968 23 H 0.271132 -0.003607 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.429838 -0.007876 5 C 1.837812 -0.008719 6 C 0.975213 0.005964 8 C 0.210805 0.004413 11 C -0.419413 0.001305 15 C -0.652679 0.012298 19 O -0.346915 0.305496 20 O -0.423132 0.686829 21 O -0.589158 0.001928 22 O -0.162695 -0.001639 Electronic spatial extent (au): = 1503.5778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3099 Y= 3.5802 Z= 1.2069 Tot= 3.7909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3944 YY= -61.8594 ZZ= -60.6705 XY= -0.3114 XZ= 2.3677 YZ= -1.9671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0863 YY= 0.4487 ZZ= 1.6375 XY= -0.3114 XZ= 2.3677 YZ= -1.9671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1406 YYY= -11.2333 ZZZ= -4.0163 XYY= 9.7151 XXY= 4.1810 XXZ= 5.0533 XZZ= 3.4731 YZZ= -2.8268 YYZ= 1.7173 XYZ= -2.5134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.8987 YYYY= -586.0641 ZZZZ= -276.9451 XXXY= 15.7265 XXXZ= 0.5291 YYYX= -15.3024 YYYZ= -4.8455 ZZZX= -5.0434 ZZZY= -5.9135 XXYY= -279.9167 XXZZ= -222.8058 YYZZ= -144.7034 XXYZ= 0.0762 YYXZ= 2.3313 ZZXY= -3.9045 N-N= 6.243380382197D+02 E-N=-2.506338685487D+03 KE= 5.340812660164D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54612 -0.19487 -0.18217 2 C(13) 0.00188 2.10866 0.75242 0.70337 3 H(1) -0.00047 -2.11707 -0.75542 -0.70618 4 H(1) -0.00016 -0.72344 -0.25814 -0.24131 5 C(13) -0.00983 -11.05101 -3.94328 -3.68622 6 C(13) 0.00933 10.48902 3.74274 3.49876 7 H(1) -0.00024 -1.06533 -0.38014 -0.35536 8 C(13) 0.00254 2.85712 1.01949 0.95303 9 H(1) -0.00007 -0.32514 -0.11602 -0.10845 10 H(1) -0.00005 -0.21539 -0.07686 -0.07185 11 C(13) 0.00013 0.14427 0.05148 0.04812 12 H(1) -0.00002 -0.07208 -0.02572 -0.02404 13 H(1) 0.00000 0.02000 0.00714 0.00667 14 H(1) 0.00011 0.49628 0.17709 0.16554 15 C(13) 0.00004 0.05012 0.01788 0.01672 16 H(1) -0.00032 -1.41993 -0.50667 -0.47364 17 H(1) -0.00014 -0.64195 -0.22906 -0.21413 18 H(1) -0.00008 -0.36814 -0.13136 -0.12280 19 O(17) 0.04079 -24.72751 -8.82339 -8.24821 20 O(17) 0.04214 -25.54742 -9.11595 -8.52170 21 O(17) -0.00029 0.17778 0.06344 0.05930 22 O(17) 0.00055 -0.33415 -0.11923 -0.11146 23 H(1) 0.00002 0.11110 0.03964 0.03706 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002918 -0.004712 0.007630 2 Atom -0.010121 -0.006378 0.016499 3 Atom -0.001374 -0.000083 0.001457 4 Atom -0.006109 0.000116 0.005993 5 Atom 0.003604 0.002252 -0.005856 6 Atom 0.027987 -0.012453 -0.015535 7 Atom 0.005233 -0.003087 -0.002146 8 Atom 0.005551 -0.003160 -0.002391 9 Atom 0.001165 0.000324 -0.001488 10 Atom 0.002038 -0.001769 -0.000269 11 Atom 0.002861 -0.001289 -0.001572 12 Atom 0.002157 -0.000981 -0.001176 13 Atom 0.001521 -0.000717 -0.000803 14 Atom 0.001158 -0.000556 -0.000602 15 Atom -0.003696 0.008553 -0.004857 16 Atom -0.001156 0.003442 -0.002285 17 Atom -0.003541 0.006797 -0.003256 18 Atom -0.004443 0.008881 -0.004438 19 Atom 0.418500 -0.568132 0.149631 20 Atom 0.660541 -0.961534 0.300993 21 Atom 0.034876 -0.017249 -0.017627 22 Atom 0.007959 -0.005643 -0.002316 23 Atom 0.009837 -0.005712 -0.004125 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001893 -0.007768 0.003377 2 Atom -0.004655 -0.003918 0.004564 3 Atom -0.002675 -0.002757 0.003475 4 Atom 0.000257 0.000425 0.008402 5 Atom -0.008419 -0.005152 0.006506 6 Atom 0.001942 0.004653 0.000667 7 Atom -0.004502 0.004161 -0.002119 8 Atom -0.003996 -0.004605 0.001685 9 Atom -0.002177 -0.001003 0.000917 10 Atom -0.001182 -0.002325 0.000405 11 Atom -0.000236 0.000148 0.000115 12 Atom -0.000069 -0.000048 0.000039 13 Atom -0.000818 0.000443 -0.000161 14 Atom -0.000502 -0.000320 0.000149 15 Atom -0.005888 0.000778 -0.000874 16 Atom -0.002799 -0.000321 0.000814 17 Atom -0.003555 0.001482 -0.004096 18 Atom 0.000400 0.000071 0.001729 19 Atom 0.575376 1.085940 0.563479 20 Atom 1.077575 1.931206 0.985131 21 Atom -0.000759 -0.001380 -0.001345 22 Atom 0.003204 -0.010455 -0.001015 23 Atom 0.012079 -0.013577 -0.007698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0070 -3.756 -1.340 -1.253 0.8878 0.0601 0.4563 1 H(1) Bbb -0.0056 -2.972 -1.061 -0.992 0.0477 0.9741 -0.2211 Bcc 0.0126 6.728 2.401 2.244 -0.4578 0.2180 0.8619 Baa -0.0133 -1.783 -0.636 -0.595 0.8369 0.5466 0.0263 2 C(13) Bbb -0.0049 -0.657 -0.234 -0.219 -0.5209 0.8104 -0.2683 Bcc 0.0182 2.440 0.871 0.814 -0.1680 0.2108 0.9630 Baa -0.0035 -1.857 -0.663 -0.619 0.7916 0.6109 0.0121 3 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 0.4110 -0.5471 0.7292 Bcc 0.0062 3.300 1.178 1.101 -0.4520 0.5723 0.6842 Baa -0.0061 -3.269 -1.167 -1.091 0.9914 0.0884 -0.0960 4 H(1) Bbb -0.0058 -3.117 -1.112 -1.040 -0.1276 0.8109 -0.5711 Bcc 0.0120 6.386 2.279 2.130 0.0274 0.5785 0.8153 Baa -0.0095 -1.274 -0.455 -0.425 0.0616 -0.4495 0.8911 5 C(13) Bbb -0.0052 -0.694 -0.248 -0.231 0.7436 0.6162 0.2594 Bcc 0.0147 1.968 0.702 0.656 0.6657 -0.6467 -0.3722 Baa -0.0161 -2.159 -0.770 -0.720 -0.0985 -0.1286 0.9868 6 C(13) Bbb -0.0125 -1.676 -0.598 -0.559 -0.0617 0.9905 0.1229 Bcc 0.0286 3.835 1.368 1.279 0.9932 0.0487 0.1055 Baa -0.0051 -2.731 -0.975 -0.911 0.3133 0.9238 0.2200 7 H(1) Bbb -0.0040 -2.140 -0.764 -0.714 -0.4360 -0.0659 0.8975 Bcc 0.0091 4.872 1.738 1.625 0.8436 -0.3771 0.3822 Baa -0.0047 -0.637 -0.227 -0.212 0.4562 0.8413 0.2901 8 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 0.2320 -0.4272 0.8739 Bcc 0.0092 1.232 0.440 0.411 0.8591 -0.3314 -0.3901 Baa -0.0019 -1.003 -0.358 -0.335 0.1031 -0.2935 0.9504 9 H(1) Bbb -0.0015 -0.780 -0.278 -0.260 0.6646 0.7312 0.1537 Bcc 0.0033 1.783 0.636 0.595 0.7401 -0.6158 -0.2704 Baa -0.0022 -1.170 -0.417 -0.390 0.4152 0.8505 0.3228 10 H(1) Bbb -0.0016 -0.831 -0.296 -0.277 0.3600 -0.4795 0.8003 Bcc 0.0037 2.001 0.714 0.667 0.8355 -0.2160 -0.5052 Baa -0.0016 -0.218 -0.078 -0.073 -0.0497 -0.3565 0.9330 11 C(13) Bbb -0.0013 -0.168 -0.060 -0.056 0.0406 0.9327 0.3585 Bcc 0.0029 0.386 0.138 0.129 0.9979 -0.0557 0.0318 Baa -0.0012 -0.632 -0.225 -0.211 0.0104 -0.1847 0.9827 12 H(1) Bbb -0.0010 -0.520 -0.186 -0.174 0.0245 0.9825 0.1844 Bcc 0.0022 1.152 0.411 0.384 0.9996 -0.0222 -0.0148 Baa -0.0010 -0.526 -0.188 -0.176 0.2826 0.9475 0.1496 13 H(1) Bbb -0.0009 -0.472 -0.168 -0.157 -0.2102 -0.0910 0.9734 Bcc 0.0019 0.998 0.356 0.333 0.9359 -0.3065 0.1734 Baa -0.0007 -0.394 -0.141 -0.132 0.1036 0.7833 -0.6129 14 H(1) Bbb -0.0006 -0.329 -0.118 -0.110 0.2982 0.5634 0.7705 Bcc 0.0014 0.724 0.258 0.241 0.9489 -0.2626 -0.1752 Baa -0.0062 -0.831 -0.296 -0.277 0.8923 0.3387 -0.2984 15 C(13) Bbb -0.0048 -0.645 -0.230 -0.215 0.2525 0.1735 0.9519 Bcc 0.0110 1.476 0.527 0.492 -0.3742 0.9248 -0.0693 Baa -0.0025 -1.338 -0.477 -0.446 0.7881 0.4309 -0.4395 16 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.4468 0.0906 0.8900 Bcc 0.0049 2.599 0.927 0.867 -0.4233 0.8978 0.1211 Baa -0.0049 -2.612 -0.932 -0.871 -0.6534 0.0655 0.7542 17 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 0.7013 0.4274 0.5705 Bcc 0.0094 5.015 1.789 1.673 -0.2850 0.9017 -0.3252 Baa -0.0047 -2.487 -0.887 -0.829 -0.0938 -0.1234 0.9879 18 H(1) Bbb -0.0045 -2.376 -0.848 -0.793 0.9951 -0.0414 0.0893 Bcc 0.0091 4.863 1.735 1.622 0.0299 0.9915 0.1266 Baa -0.8792 63.619 22.701 21.221 0.1050 0.8213 -0.5607 19 O(17) Bbb -0.7885 57.054 20.358 19.031 0.7051 -0.4591 -0.5405 Bcc 1.6677 -120.674 -43.059 -40.252 0.7013 0.3386 0.6273 Baa -1.5047 108.882 38.852 36.319 -0.2249 0.9362 -0.2702 20 O(17) Bbb -1.4587 105.549 37.663 35.207 -0.6853 0.0452 0.7268 Bcc 2.9634 -214.431 -76.514 -71.527 0.6926 0.3486 0.6314 Baa -0.0188 1.363 0.486 0.455 0.0287 0.6531 0.7567 21 O(17) Bbb -0.0161 1.164 0.415 0.388 -0.0064 0.7571 -0.6533 Bcc 0.0349 -2.527 -0.902 -0.843 0.9996 -0.0139 -0.0259 Baa -0.0091 0.656 0.234 0.219 0.5404 -0.2698 0.7970 22 O(17) Bbb -0.0059 0.429 0.153 0.143 0.0152 0.9502 0.3114 Bcc 0.0150 -1.084 -0.387 -0.362 0.8413 0.1561 -0.5175 Baa -0.0127 -6.761 -2.412 -2.255 0.1047 0.6504 0.7523 23 H(1) Bbb -0.0122 -6.491 -2.316 -2.165 -0.6279 0.6299 -0.4572 Bcc 0.0248 13.252 4.728 4.420 0.7712 0.4245 -0.4744 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.8590127 09,-0.4483368301,1.9105253738\C,1.0738343628,0.5419175419,1.5242280026 \H,0.4386288905,1.2547184173,2.0474884478\H,2.112312958,0.792248554,1. 7380407597\C,0.8216705463,0.6553197298,0.0297492669\C,-0.5716446129,0. 1641967736,-0.4568903945\H,-0.7042731933,0.5514626676,-1.4716486737\C, -1.7189779146,0.6552324938,0.4204049763\H,-1.6009904707,1.7269940279,0 .5911379534\H,-1.6473583116,0.1680785219,1.3923038729\C,-3.0799939764, 0.3762317528,-0.201716766\H,-3.2178945158,-0.6912519005,-0.3638733433\ H,-3.1839946844,0.8792747285,-1.1646020788\H,-3.8798642922,0.728118510 8,0.4486721599\C,1.0630382196,2.0773490842,-0.4554169666\H,0.295653501 4,2.7435659959,-0.0656146191\H,1.0409929723,2.1229067056,-1.5434908683 \H,2.0324194369,2.4348745044,-0.1115536135\O,1.8527036062,-0.099953384 4,-0.7038387015\O,2.0537652173,-1.3056976678,-0.2694952213\O,-0.646631 1853,-1.2252839302,-0.705317464\O,-0.5782869971,-1.9571183425,0.514107 9653\H,0.3679087339,-2.1622389545,0.5307559318\\Version=EM64L-G09RevD. 01\State=2-A\HF=-537.1820985\S2=0.754552\S2-1=0.\S2A=0.750014\RMSD=8.3 14e-09\RMSF=1.045e-05\Dipole=-0.1267952,1.4041416,0.486525\Quadrupole= -1.5475986,0.3560654,1.1915332,-0.2536667,1.764975,-1.4630681\PG=C01 [ X(C6H13O4)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 7 days 0 hours 13 minutes 31.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 05:44:06 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-p62.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.859012709,-0.4483368301,1.9105253738 C,0,1.0738343628,0.5419175419,1.5242280026 H,0,0.4386288905,1.2547184173,2.0474884478 H,0,2.112312958,0.792248554,1.7380407597 C,0,0.8216705463,0.6553197298,0.0297492669 C,0,-0.5716446129,0.1641967736,-0.4568903945 H,0,-0.7042731933,0.5514626676,-1.4716486737 C,0,-1.7189779146,0.6552324938,0.4204049763 H,0,-1.6009904707,1.7269940279,0.5911379534 H,0,-1.6473583116,0.1680785219,1.3923038729 C,0,-3.0799939764,0.3762317528,-0.201716766 H,0,-3.2178945158,-0.6912519005,-0.3638733433 H,0,-3.1839946844,0.8792747285,-1.1646020788 H,0,-3.8798642922,0.7281185108,0.4486721599 C,0,1.0630382196,2.0773490842,-0.4554169666 H,0,0.2956535014,2.7435659959,-0.0656146191 H,0,1.0409929723,2.1229067056,-1.5434908683 H,0,2.0324194369,2.4348745044,-0.1115536135 O,0,1.8527036062,-0.0999533844,-0.7038387015 O,0,2.0537652173,-1.3056976678,-0.2694952213 O,0,-0.6466311853,-1.2252839302,-0.705317464 O,0,-0.5782869971,-1.9571183425,0.5141079653 H,0,0.3679087339,-2.1622389545,0.5307559318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5198 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5554 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4736 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0942 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5255 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4135 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5222 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2973 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4238 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9683 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1234 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1931 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 112.6777 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1427 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.0831 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5118 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 115.6396 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.9101 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5832 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.7175 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0084 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.0783 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.6769 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.0889 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 114.3865 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.1623 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 100.2816 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.1844 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.9456 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.6413 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.2357 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.9992 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.9066 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9616 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.7258 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 111.1803 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.6889 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.9707 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.223 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9333 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.2408 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7532 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3239 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5346 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2751 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.6463 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.7165 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 110.6213 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 99.8174 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 51.2063 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 176.9384 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -71.1191 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -68.879 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 56.8531 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 168.7955 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 172.9468 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.3211 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 50.6214 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 165.0173 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 45.0036 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -85.0825 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 38.6783 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -81.3354 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) 148.5785 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -71.8237 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 168.1626 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 38.0765 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -69.0775 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 170.7879 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 50.4593 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 59.8988 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.2359 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.4355 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.2632 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.1285 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.2001 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 48.7372 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -78.0312 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 166.3516 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 47.9227 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -68.3098 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 169.8772 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -70.6585 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 173.109 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 51.296 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 179.1131 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 62.8806 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -58.9324 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) 69.8191 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) -176.4487 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) -60.7116 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.4548 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -60.5712 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 179.4744 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -179.14 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 60.834 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -59.1203 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -61.6017 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 178.3723 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 58.4179 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -95.8077 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 0.859013 -0.448337 1.910525 2 6 0 1.073834 0.541918 1.524228 3 1 0 0.438629 1.254718 2.047488 4 1 0 2.112313 0.792249 1.738041 5 6 0 0.821671 0.655320 0.029749 6 6 0 -0.571645 0.164197 -0.456890 7 1 0 -0.704273 0.551463 -1.471649 8 6 0 -1.718978 0.655232 0.420405 9 1 0 -1.600990 1.726994 0.591138 10 1 0 -1.647358 0.168079 1.392304 11 6 0 -3.079994 0.376232 -0.201717 12 1 0 -3.217895 -0.691252 -0.363873 13 1 0 -3.183995 0.879275 -1.164602 14 1 0 -3.879864 0.728119 0.448672 15 6 0 1.063038 2.077349 -0.455417 16 1 0 0.295654 2.743566 -0.065615 17 1 0 1.040993 2.122907 -1.543491 18 1 0 2.032419 2.434875 -0.111554 19 8 0 1.852704 -0.099953 -0.703839 20 8 0 2.053765 -1.305698 -0.269495 21 8 0 -0.646631 -1.225284 -0.705317 22 8 0 -0.578287 -1.957118 0.514108 23 1 0 0.367909 -2.162239 0.530756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084425 0.000000 3 H 1.759511 1.088748 0.000000 4 H 1.771882 1.089412 1.763761 0.000000 5 C 2.181002 1.519840 2.139456 2.145406 0.000000 6 C 2.833132 2.602903 2.912354 3.523606 1.555425 7 H 3.857793 3.483825 3.766314 4.277060 2.143242 8 C 3.175588 3.005173 2.768041 4.053853 2.570507 9 H 3.538992 3.070790 2.550304 3.997219 2.707938 10 H 2.632569 2.749918 2.441597 3.826781 2.861829 11 C 4.545025 4.501181 4.267478 5.558397 3.918476 12 H 4.674727 4.848151 4.792873 5.918609 4.276246 13 H 5.250226 5.047051 4.856118 6.040181 4.185927 14 H 5.096863 5.072536 4.634965 6.129663 4.720723 15 C 3.466756 2.505326 2.707608 2.750221 1.521779 16 H 3.796149 2.824964 2.588883 3.218861 2.155588 17 H 4.309830 3.451305 3.743224 3.699571 2.162637 18 H 3.711953 2.679170 2.931621 2.474995 2.157011 19 O 2.818456 2.446000 3.377061 2.612699 1.473641 20 O 2.629637 2.755248 3.812192 2.904308 2.335207 21 O 3.116608 3.324737 3.860847 4.201453 2.496578 22 O 2.508433 3.161491 3.701523 4.036875 3.003218 23 H 2.254420 2.966105 3.739128 3.637235 2.897507 6 7 8 9 10 6 C 0.000000 7 H 1.094212 0.000000 8 C 1.525496 2.149479 0.000000 9 H 2.144820 2.537925 1.091670 0.000000 10 H 2.139321 3.039509 1.089512 1.753349 0.000000 11 C 2.530195 2.699534 1.522249 2.154212 2.153294 12 H 2.782640 3.014929 2.162143 3.061754 2.507826 13 H 2.799387 2.520071 2.169958 2.511405 3.066728 14 H 3.475970 3.715268 2.162300 2.492251 2.487603 15 C 2.516414 2.546458 3.244856 2.883587 3.795476 16 H 2.749263 2.789642 2.942124 2.249889 3.540333 17 H 2.760044 2.349585 3.691665 3.419571 4.434803 18 H 3.472230 3.589789 4.186059 3.767829 4.576103 19 O 2.451168 2.748091 3.819835 4.116152 4.088531 20 O 3.014711 3.535674 4.307528 4.826505 4.316469 21 O 1.413505 1.935824 2.439984 3.362669 2.709784 22 O 2.332994 3.201887 2.852075 3.824204 2.535863 23 H 2.696388 3.538838 3.507908 4.359627 3.199054 11 12 13 14 15 11 C 0.000000 12 H 1.088500 0.000000 13 H 1.091337 1.763199 0.000000 14 H 1.089322 1.764383 1.763444 0.000000 15 C 4.485853 5.099011 4.469409 5.202892 0.000000 16 H 4.125263 4.922596 4.097720 4.664919 1.088426 17 H 4.672661 5.239190 4.420486 5.488988 1.089250 18 H 5.512070 6.115728 5.544346 6.179156 1.088929 19 O 4.981002 5.116266 5.151652 5.905618 2.329363 20 O 5.402681 5.308187 5.745385 6.313488 3.530030 21 O 2.956302 2.648239 3.328411 3.949844 3.727305 22 O 3.495063 3.056272 4.201536 4.256194 4.462158 23 H 4.343775 3.977707 4.974039 5.138529 4.407930 16 17 18 19 20 16 H 0.000000 17 H 1.767729 0.000000 18 H 1.764584 1.769377 0.000000 19 O 3.304139 2.510975 2.609301 0.000000 20 O 4.419170 3.795273 3.743966 1.297266 0.000000 21 O 4.129030 3.842003 4.574563 2.740994 2.736521 22 O 4.816252 4.847926 5.147508 3.292745 2.822425 23 H 4.942449 4.808120 4.931187 2.825219 2.053333 21 22 23 21 O 0.000000 22 O 1.423816 0.000000 23 H 1.853390 0.968317 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 0.857785 -0.438290 1.917295 2 6 0 1.076385 0.547948 1.522925 3 1 0 0.443523 1.267354 2.039948 4 1 0 2.115664 0.796271 1.735185 5 6 0 0.825347 0.649891 0.027432 6 6 0 -0.569511 0.159815 -0.455833 7 1 0 -0.700249 0.539148 -1.473828 8 6 0 -1.715471 0.662253 0.416788 9 1 0 -1.593674 1.734956 0.578707 10 1 0 -1.646084 0.182903 1.392721 11 6 0 -3.077195 0.383052 -0.203692 12 1 0 -3.218894 -0.685230 -0.357080 13 1 0 -3.178910 0.878483 -1.170760 14 1 0 -3.876092 0.743209 0.443357 15 6 0 1.072108 2.066971 -0.469362 16 1 0 0.306962 2.739171 -0.085474 17 1 0 1.050747 2.103602 -1.557787 18 1 0 2.042617 2.423812 -0.127978 19 8 0 1.853979 -0.115163 -0.699359 20 8 0 2.050454 -1.317992 -0.254952 21 8 0 -0.649425 -1.231393 -0.692792 22 8 0 -0.584320 -1.953353 0.532682 23 1 0 0.361117 -2.161760 0.551506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7641192 1.1185904 0.8629795 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 624.3549131047 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 = 624.3380382197 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p62.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 = 0.7546 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) = -537.182098515 A.U. after 2 cycles NFock= 2 Conv=0.25D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.10156695D+03 **** Warning!!: The largest beta MO coefficient is 0.10629541D+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= 7.52D+01 1.35D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D+01 4.15D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.61D-01 1.34D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-02 1.21D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.74D-04 1.08D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-06 1.17D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.81D-08 1.03D-05. 47 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.99D-10 1.11D-06. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.86D-12 6.82D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.51D-14 1.03D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.85D-15 3.39D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 3.28D-15 3.08D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 7.27D-15 4.21D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-15 2.32D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 7.59D-16 1.60D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 9.36D-15 5.27D-09. 3 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D-14 4.60D-09. 3 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 3.09D-15 2.89D-09. 3 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-15 2.28D-09. 1 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-15 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 568 with 72 vectors. Isotropic polarizability for W= 0.000000 93.11 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 -- -19.37987 -19.33167 -19.31423 -19.30181 -10.37470 Alpha occ. eigenvalues -- -10.35591 -10.29966 -10.29369 -10.29307 -10.27640 Alpha occ. eigenvalues -- -1.31671 -1.23577 -1.02964 -0.99599 -0.90236 Alpha occ. eigenvalues -- -0.86891 -0.81515 -0.78510 -0.71969 -0.67824 Alpha occ. eigenvalues -- -0.63488 -0.62096 -0.60424 -0.59041 -0.57475 Alpha occ. eigenvalues -- -0.55502 -0.53461 -0.52122 -0.51132 -0.49977 Alpha occ. eigenvalues -- -0.48977 -0.48857 -0.46701 -0.45459 -0.45128 Alpha occ. eigenvalues -- -0.43466 -0.42775 -0.38202 -0.38016 -0.37143 Alpha occ. eigenvalues -- -0.35257 Alpha virt. eigenvalues -- 0.02540 0.03380 0.03531 0.04261 0.05098 Alpha virt. eigenvalues -- 0.05299 0.05673 0.05956 0.06570 0.07391 Alpha virt. eigenvalues -- 0.07878 0.08120 0.08714 0.09932 0.10076 Alpha virt. eigenvalues -- 0.10780 0.10902 0.11388 0.11689 0.12121 Alpha virt. eigenvalues -- 0.12616 0.12952 0.13010 0.14002 0.14160 Alpha virt. eigenvalues -- 0.14648 0.15074 0.15364 0.15767 0.16413 Alpha virt. eigenvalues -- 0.16613 0.16688 0.17227 0.17885 0.18305 Alpha virt. eigenvalues -- 0.18951 0.19441 0.20009 0.20303 0.20627 Alpha virt. eigenvalues -- 0.21418 0.21929 0.22303 0.22884 0.23424 Alpha virt. eigenvalues -- 0.23803 0.24328 0.25077 0.25644 0.25914 Alpha virt. eigenvalues -- 0.26062 0.26429 0.26882 0.27225 0.27807 Alpha virt. eigenvalues -- 0.28197 0.28347 0.28600 0.29011 0.29393 Alpha virt. eigenvalues -- 0.30354 0.30451 0.30799 0.31658 0.32002 Alpha virt. eigenvalues -- 0.32583 0.32861 0.33511 0.34150 0.34296 Alpha virt. eigenvalues -- 0.35271 0.35334 0.35752 0.36535 0.36833 Alpha virt. eigenvalues -- 0.37080 0.37288 0.37472 0.38656 0.38831 Alpha virt. eigenvalues -- 0.39198 0.39810 0.39993 0.40713 0.41137 Alpha virt. eigenvalues -- 0.41276 0.41854 0.42078 0.42611 0.42745 Alpha virt. eigenvalues -- 0.43044 0.43676 0.44413 0.44886 0.44994 Alpha virt. eigenvalues -- 0.45288 0.45994 0.46644 0.46990 0.47204 Alpha virt. eigenvalues -- 0.47943 0.48526 0.48940 0.49019 0.49320 Alpha virt. eigenvalues -- 0.49893 0.50442 0.50607 0.51816 0.52245 Alpha virt. eigenvalues -- 0.52311 0.53066 0.53638 0.53689 0.54402 Alpha virt. eigenvalues -- 0.55211 0.55530 0.55982 0.56580 0.56938 Alpha virt. eigenvalues -- 0.57352 0.57609 0.58011 0.58767 0.59104 Alpha virt. eigenvalues -- 0.59686 0.59790 0.60438 0.61404 0.61718 Alpha virt. eigenvalues -- 0.62570 0.62676 0.63600 0.63916 0.64873 Alpha virt. eigenvalues -- 0.65658 0.66134 0.66493 0.67545 0.68473 Alpha virt. eigenvalues -- 0.68840 0.69021 0.69946 0.70562 0.71383 Alpha virt. eigenvalues -- 0.72355 0.72770 0.73364 0.73711 0.74323 Alpha virt. eigenvalues -- 0.75735 0.76223 0.76968 0.77526 0.77905 Alpha virt. eigenvalues -- 0.78408 0.79182 0.79615 0.80139 0.80555 Alpha virt. eigenvalues -- 0.80886 0.81590 0.82300 0.83016 0.83624 Alpha virt. eigenvalues -- 0.84090 0.84732 0.85084 0.85458 0.86007 Alpha virt. eigenvalues -- 0.86949 0.88029 0.88183 0.88443 0.89402 Alpha virt. eigenvalues -- 0.90050 0.90575 0.90936 0.91796 0.91951 Alpha virt. eigenvalues -- 0.92234 0.92542 0.93250 0.93424 0.94298 Alpha virt. eigenvalues -- 0.94614 0.95051 0.95784 0.96369 0.96687 Alpha virt. eigenvalues -- 0.98104 0.98726 0.99118 0.99954 1.00359 Alpha virt. eigenvalues -- 1.00835 1.01735 1.01982 1.03269 1.03599 Alpha virt. eigenvalues -- 1.04551 1.04985 1.05456 1.05929 1.06725 Alpha virt. eigenvalues -- 1.07350 1.07579 1.08293 1.08461 1.09088 Alpha virt. eigenvalues -- 1.09925 1.10230 1.10686 1.11324 1.12196 Alpha virt. eigenvalues -- 1.12351 1.12904 1.13653 1.14199 1.15039 Alpha virt. eigenvalues -- 1.15459 1.16039 1.16949 1.17556 1.18278 Alpha virt. eigenvalues -- 1.19052 1.19937 1.20656 1.21127 1.22290 Alpha virt. eigenvalues -- 1.22815 1.23384 1.24235 1.25306 1.25465 Alpha virt. eigenvalues -- 1.26822 1.27221 1.27400 1.28315 1.28865 Alpha virt. eigenvalues -- 1.29318 1.30685 1.31013 1.31580 1.32146 Alpha virt. eigenvalues -- 1.33319 1.33903 1.34852 1.36198 1.36808 Alpha virt. eigenvalues -- 1.38089 1.38408 1.38625 1.39177 1.39845 Alpha virt. eigenvalues -- 1.40801 1.41087 1.41841 1.42039 1.42800 Alpha virt. eigenvalues -- 1.42935 1.43460 1.44372 1.45154 1.46507 Alpha virt. eigenvalues -- 1.46973 1.47629 1.47977 1.48549 1.49270 Alpha virt. eigenvalues -- 1.50201 1.50521 1.51982 1.52423 1.53164 Alpha virt. eigenvalues -- 1.54505 1.54794 1.56547 1.56881 1.57596 Alpha virt. eigenvalues -- 1.57682 1.58147 1.59020 1.59363 1.60094 Alpha virt. eigenvalues -- 1.60805 1.60932 1.62344 1.62785 1.63275 Alpha virt. eigenvalues -- 1.63553 1.64134 1.64748 1.65356 1.66124 Alpha virt. eigenvalues -- 1.66572 1.67228 1.67883 1.68639 1.68844 Alpha virt. eigenvalues -- 1.69858 1.70172 1.70787 1.71596 1.72080 Alpha virt. eigenvalues -- 1.72691 1.74054 1.74632 1.75540 1.75736 Alpha virt. eigenvalues -- 1.76385 1.77319 1.77896 1.79250 1.79370 Alpha virt. eigenvalues -- 1.80338 1.80894 1.81690 1.82081 1.83786 Alpha virt. eigenvalues -- 1.84351 1.85269 1.85883 1.86791 1.86992 Alpha virt. eigenvalues -- 1.87871 1.87964 1.89077 1.90552 1.91390 Alpha virt. eigenvalues -- 1.91625 1.92389 1.93038 1.94934 1.96383 Alpha virt. eigenvalues -- 1.97139 1.97341 1.98422 1.98997 1.99463 Alpha virt. eigenvalues -- 2.00319 2.00933 2.01812 2.02893 2.03945 Alpha virt. eigenvalues -- 2.05151 2.06060 2.06581 2.07228 2.07504 Alpha virt. eigenvalues -- 2.08680 2.10642 2.11656 2.11907 2.12826 Alpha virt. eigenvalues -- 2.13353 2.13803 2.14829 2.15872 2.17107 Alpha virt. eigenvalues -- 2.17806 2.18692 2.19474 2.20032 2.20260 Alpha virt. eigenvalues -- 2.22820 2.23371 2.24239 2.24972 2.25371 Alpha virt. eigenvalues -- 2.26239 2.26398 2.28154 2.28594 2.29827 Alpha virt. eigenvalues -- 2.31130 2.32612 2.32796 2.34504 2.34645 Alpha virt. eigenvalues -- 2.35796 2.36537 2.37142 2.38366 2.38754 Alpha virt. eigenvalues -- 2.40879 2.41471 2.43120 2.43848 2.45506 Alpha virt. eigenvalues -- 2.46131 2.48300 2.49278 2.50269 2.51939 Alpha virt. eigenvalues -- 2.53552 2.55399 2.57833 2.58343 2.59616 Alpha virt. eigenvalues -- 2.61751 2.62833 2.64051 2.64163 2.65952 Alpha virt. eigenvalues -- 2.67878 2.69706 2.70392 2.72884 2.75485 Alpha virt. eigenvalues -- 2.76814 2.78537 2.80841 2.81070 2.82878 Alpha virt. eigenvalues -- 2.85365 2.86990 2.88416 2.90422 2.91504 Alpha virt. eigenvalues -- 2.94007 2.94546 2.98566 2.99208 3.00590 Alpha virt. eigenvalues -- 3.03054 3.03703 3.04981 3.07746 3.09651 Alpha virt. eigenvalues -- 3.11329 3.12007 3.15774 3.16460 3.18280 Alpha virt. eigenvalues -- 3.18923 3.21093 3.21882 3.23569 3.25578 Alpha virt. eigenvalues -- 3.26805 3.27327 3.28568 3.29265 3.31093 Alpha virt. eigenvalues -- 3.32423 3.34163 3.35721 3.38161 3.40808 Alpha virt. eigenvalues -- 3.41094 3.41326 3.43410 3.43490 3.44716 Alpha virt. eigenvalues -- 3.46410 3.47505 3.48133 3.49013 3.49130 Alpha virt. eigenvalues -- 3.51273 3.52738 3.53372 3.54232 3.56807 Alpha virt. eigenvalues -- 3.57527 3.58323 3.59215 3.59682 3.60788 Alpha virt. eigenvalues -- 3.62030 3.62869 3.63575 3.64539 3.65869 Alpha virt. eigenvalues -- 3.67723 3.68353 3.69049 3.70529 3.70763 Alpha virt. eigenvalues -- 3.72260 3.73165 3.74759 3.75048 3.75734 Alpha virt. eigenvalues -- 3.75989 3.77452 3.78392 3.79203 3.80050 Alpha virt. eigenvalues -- 3.80823 3.82221 3.83324 3.83926 3.84429 Alpha virt. eigenvalues -- 3.86541 3.87429 3.88954 3.90744 3.91046 Alpha virt. eigenvalues -- 3.91958 3.94176 3.95300 3.97557 3.98583 Alpha virt. eigenvalues -- 3.99405 4.00739 4.01761 4.02193 4.03728 Alpha virt. eigenvalues -- 4.03941 4.05056 4.06416 4.06672 4.08230 Alpha virt. eigenvalues -- 4.08881 4.10875 4.11231 4.12524 4.13410 Alpha virt. eigenvalues -- 4.14479 4.16398 4.16565 4.18445 4.20152 Alpha virt. eigenvalues -- 4.22336 4.23600 4.23974 4.24462 4.26652 Alpha virt. eigenvalues -- 4.27936 4.29341 4.31641 4.32225 4.32785 Alpha virt. eigenvalues -- 4.33882 4.36480 4.37257 4.38365 4.41123 Alpha virt. eigenvalues -- 4.42064 4.42839 4.43760 4.45465 4.47039 Alpha virt. eigenvalues -- 4.48623 4.52419 4.52626 4.53056 4.53869 Alpha virt. eigenvalues -- 4.54914 4.56610 4.57000 4.59155 4.60653 Alpha virt. eigenvalues -- 4.61789 4.62977 4.63706 4.63848 4.64271 Alpha virt. eigenvalues -- 4.66249 4.67320 4.68283 4.69103 4.70900 Alpha virt. eigenvalues -- 4.72970 4.73808 4.75352 4.77222 4.78058 Alpha virt. eigenvalues -- 4.79290 4.81486 4.81991 4.83825 4.84820 Alpha virt. eigenvalues -- 4.86506 4.87595 4.89112 4.90260 4.92234 Alpha virt. eigenvalues -- 4.92454 4.96312 4.97370 4.98044 4.99226 Alpha virt. eigenvalues -- 5.01479 5.03199 5.05564 5.07569 5.08324 Alpha virt. eigenvalues -- 5.09223 5.10291 5.10603 5.12563 5.13976 Alpha virt. eigenvalues -- 5.15351 5.16029 5.17834 5.18519 5.19313 Alpha virt. eigenvalues -- 5.21119 5.22100 5.22996 5.24995 5.26054 Alpha virt. eigenvalues -- 5.26709 5.27506 5.28856 5.32133 5.33751 Alpha virt. eigenvalues -- 5.35456 5.36021 5.37563 5.39010 5.40153 Alpha virt. eigenvalues -- 5.42540 5.43794 5.46063 5.46683 5.48394 Alpha virt. eigenvalues -- 5.50310 5.52208 5.53232 5.56872 5.58454 Alpha virt. eigenvalues -- 5.60660 5.61889 5.64335 5.65201 5.70920 Alpha virt. eigenvalues -- 5.75384 5.77308 5.80091 5.81534 5.83880 Alpha virt. eigenvalues -- 5.85586 5.89335 5.91313 5.93030 5.94897 Alpha virt. eigenvalues -- 5.97663 5.97776 6.00560 6.01241 6.03328 Alpha virt. eigenvalues -- 6.04386 6.05767 6.09401 6.11615 6.14727 Alpha virt. eigenvalues -- 6.16248 6.23864 6.28555 6.30003 6.31966 Alpha virt. eigenvalues -- 6.36903 6.40013 6.42722 6.47512 6.49949 Alpha virt. eigenvalues -- 6.51994 6.54003 6.54809 6.56669 6.59003 Alpha virt. eigenvalues -- 6.59924 6.61142 6.64969 6.67227 6.69070 Alpha virt. eigenvalues -- 6.69330 6.71368 6.73467 6.74769 6.75573 Alpha virt. eigenvalues -- 6.78690 6.82794 6.85518 6.86044 6.94502 Alpha virt. eigenvalues -- 6.95949 6.97945 7.01580 7.02743 7.04443 Alpha virt. eigenvalues -- 7.05597 7.08359 7.11213 7.14623 7.16402 Alpha virt. eigenvalues -- 7.18982 7.24049 7.25071 7.28319 7.33543 Alpha virt. eigenvalues -- 7.35449 7.46361 7.47934 7.50279 7.55729 Alpha virt. eigenvalues -- 7.70855 7.78112 7.85125 7.91810 8.04400 Alpha virt. eigenvalues -- 8.27968 8.44435 8.47010 13.99760 15.82200 Alpha virt. eigenvalues -- 15.92085 16.03098 17.59001 17.75185 18.20461 Alpha virt. eigenvalues -- 18.30992 18.87430 19.75487 Beta occ. eigenvalues -- -19.37071 -19.31514 -19.31413 -19.30179 -10.37502 Beta occ. eigenvalues -- -10.35563 -10.29964 -10.29362 -10.29293 -10.27639 Beta occ. eigenvalues -- -1.28844 -1.23519 -1.02541 -0.97662 -0.89260 Beta occ. eigenvalues -- -0.86022 -0.81413 -0.78406 -0.71572 -0.67255 Beta occ. eigenvalues -- -0.62799 -0.60272 -0.59906 -0.57890 -0.56902 Beta occ. eigenvalues -- -0.53390 -0.52107 -0.51279 -0.50913 -0.49652 Beta occ. eigenvalues -- -0.48731 -0.48045 -0.46663 -0.45240 -0.44399 Beta occ. eigenvalues -- -0.43287 -0.42272 -0.37895 -0.36192 -0.35434 Beta virt. eigenvalues -- -0.04050 0.02544 0.03398 0.03530 0.04291 Beta virt. eigenvalues -- 0.05099 0.05309 0.05695 0.05977 0.06586 Beta virt. eigenvalues -- 0.07416 0.07880 0.08134 0.08744 0.09940 Beta virt. eigenvalues -- 0.10102 0.10832 0.10911 0.11397 0.11800 Beta virt. eigenvalues -- 0.12173 0.12647 0.12958 0.13031 0.14139 Beta virt. eigenvalues -- 0.14182 0.14658 0.15097 0.15450 0.15783 Beta virt. eigenvalues -- 0.16417 0.16691 0.16903 0.17259 0.17982 Beta virt. eigenvalues -- 0.18328 0.19079 0.19511 0.20039 0.20383 Beta virt. eigenvalues -- 0.20665 0.21471 0.22105 0.22436 0.22977 Beta virt. eigenvalues -- 0.23669 0.23859 0.24352 0.25139 0.25733 Beta virt. eigenvalues -- 0.26032 0.26301 0.26538 0.26984 0.27297 Beta virt. eigenvalues -- 0.27885 0.28352 0.28433 0.28737 0.29156 Beta virt. eigenvalues -- 0.29492 0.30421 0.30521 0.30884 0.31714 Beta virt. eigenvalues -- 0.32163 0.32597 0.32867 0.33527 0.34148 Beta virt. eigenvalues -- 0.34322 0.35296 0.35345 0.35785 0.36570 Beta virt. eigenvalues -- 0.36907 0.37125 0.37302 0.37492 0.38668 Beta virt. eigenvalues -- 0.38827 0.39236 0.39861 0.40033 0.40750 Beta virt. eigenvalues -- 0.41171 0.41284 0.41890 0.42089 0.42639 Beta virt. eigenvalues -- 0.42754 0.43063 0.43711 0.44491 0.44901 Beta virt. eigenvalues -- 0.45052 0.45325 0.46031 0.46650 0.47050 Beta virt. eigenvalues -- 0.47222 0.47951 0.48532 0.48985 0.49058 Beta virt. eigenvalues -- 0.49321 0.49907 0.50466 0.50619 0.51848 Beta virt. eigenvalues -- 0.52285 0.52332 0.53088 0.53648 0.53721 Beta virt. eigenvalues -- 0.54417 0.55240 0.55595 0.56028 0.56615 Beta virt. eigenvalues -- 0.56961 0.57401 0.57621 0.58020 0.58857 Beta virt. eigenvalues -- 0.59121 0.59699 0.59812 0.60474 0.61421 Beta virt. eigenvalues -- 0.61768 0.62591 0.62719 0.63712 0.63963 Beta virt. eigenvalues -- 0.64914 0.65678 0.66182 0.66612 0.67641 Beta virt. eigenvalues -- 0.68502 0.68865 0.69128 0.70027 0.70591 Beta virt. eigenvalues -- 0.71518 0.72412 0.72799 0.73427 0.73731 Beta virt. eigenvalues -- 0.74364 0.75760 0.76280 0.77020 0.77621 Beta virt. eigenvalues -- 0.78047 0.78437 0.79201 0.79825 0.80298 Beta virt. eigenvalues -- 0.80558 0.80950 0.81609 0.82327 0.83033 Beta virt. eigenvalues -- 0.83685 0.84108 0.84768 0.85108 0.85496 Beta virt. eigenvalues -- 0.86145 0.86998 0.88065 0.88228 0.88460 Beta virt. eigenvalues -- 0.89427 0.90069 0.90690 0.90993 0.91821 Beta virt. eigenvalues -- 0.91961 0.92278 0.92584 0.93413 0.93502 Beta virt. eigenvalues -- 0.94325 0.94705 0.95140 0.95825 0.96438 Beta virt. eigenvalues -- 0.96722 0.98297 0.98787 0.99172 1.00017 Beta virt. eigenvalues -- 1.00391 1.00889 1.01774 1.02063 1.03305 Beta virt. eigenvalues -- 1.03741 1.04628 1.05045 1.05593 1.05961 Beta virt. eigenvalues -- 1.06786 1.07379 1.07609 1.08322 1.08508 Beta virt. eigenvalues -- 1.09167 1.10033 1.10245 1.10707 1.11426 Beta virt. eigenvalues -- 1.12254 1.12447 1.12948 1.13672 1.14230 Beta virt. eigenvalues -- 1.15064 1.15496 1.16075 1.16999 1.17621 Beta virt. eigenvalues -- 1.18308 1.19190 1.20003 1.20712 1.21144 Beta virt. eigenvalues -- 1.22339 1.22848 1.23426 1.24237 1.25343 Beta virt. eigenvalues -- 1.25541 1.26879 1.27260 1.27432 1.28335 Beta virt. eigenvalues -- 1.28897 1.29401 1.30742 1.31058 1.31646 Beta virt. eigenvalues -- 1.32170 1.33366 1.33982 1.34879 1.36335 Beta virt. eigenvalues -- 1.36873 1.38138 1.38480 1.38724 1.39280 Beta virt. eigenvalues -- 1.39857 1.41033 1.41190 1.41901 1.42063 Beta virt. eigenvalues -- 1.42898 1.43153 1.43663 1.44436 1.45230 Beta virt. eigenvalues -- 1.46539 1.47130 1.47690 1.48046 1.48577 Beta virt. eigenvalues -- 1.49282 1.50239 1.50625 1.52043 1.52461 Beta virt. eigenvalues -- 1.53264 1.54576 1.54883 1.56557 1.56935 Beta virt. eigenvalues -- 1.57676 1.57755 1.58208 1.59107 1.59478 Beta virt. eigenvalues -- 1.60120 1.60829 1.60978 1.62378 1.62836 Beta virt. eigenvalues -- 1.63406 1.63595 1.64225 1.64769 1.65409 Beta virt. eigenvalues -- 1.66192 1.66616 1.67286 1.67917 1.68661 Beta virt. eigenvalues -- 1.68864 1.69898 1.70280 1.70870 1.71653 Beta virt. eigenvalues -- 1.72131 1.72824 1.74134 1.74707 1.75621 Beta virt. eigenvalues -- 1.75870 1.76427 1.77372 1.77980 1.79319 Beta virt. eigenvalues -- 1.79442 1.80397 1.80998 1.81777 1.82123 Beta virt. eigenvalues -- 1.83870 1.84409 1.85341 1.85920 1.86865 Beta virt. eigenvalues -- 1.87118 1.87978 1.88028 1.89151 1.90606 Beta virt. eigenvalues -- 1.91482 1.91780 1.92449 1.93145 1.95035 Beta virt. eigenvalues -- 1.96490 1.97226 1.97575 1.98548 1.99210 Beta virt. eigenvalues -- 1.99613 2.00433 2.01050 2.01859 2.02970 Beta virt. eigenvalues -- 2.04075 2.05237 2.06124 2.06734 2.07371 Beta virt. eigenvalues -- 2.07751 2.08922 2.10794 2.11824 2.12135 Beta virt. eigenvalues -- 2.13212 2.13674 2.13904 2.14905 2.16077 Beta virt. eigenvalues -- 2.17395 2.18030 2.18778 2.19581 2.20227 Beta virt. eigenvalues -- 2.20544 2.22898 2.23560 2.24408 2.25109 Beta virt. eigenvalues -- 2.25775 2.26473 2.26788 2.28485 2.28870 Beta virt. eigenvalues -- 2.30107 2.31397 2.32840 2.33307 2.34652 Beta virt. eigenvalues -- 2.34844 2.36079 2.36723 2.37276 2.38601 Beta virt. eigenvalues -- 2.38941 2.41091 2.41777 2.43501 2.43990 Beta virt. eigenvalues -- 2.45699 2.46300 2.48560 2.49655 2.50520 Beta virt. eigenvalues -- 2.52333 2.53784 2.55749 2.58087 2.58568 Beta virt. eigenvalues -- 2.59840 2.62009 2.63267 2.64240 2.64315 Beta virt. eigenvalues -- 2.66157 2.68095 2.69901 2.70957 2.73077 Beta virt. eigenvalues -- 2.75618 2.76934 2.78873 2.80983 2.81333 Beta virt. eigenvalues -- 2.83071 2.85531 2.87307 2.88635 2.90532 Beta virt. eigenvalues -- 2.91786 2.94148 2.94863 2.98730 2.99530 Beta virt. eigenvalues -- 3.00889 3.03408 3.03954 3.05077 3.07847 Beta virt. eigenvalues -- 3.09803 3.11841 3.12115 3.15832 3.16657 Beta virt. eigenvalues -- 3.18604 3.19226 3.21334 3.21970 3.23758 Beta virt. eigenvalues -- 3.25756 3.26886 3.27371 3.28888 3.29467 Beta virt. eigenvalues -- 3.31476 3.32824 3.34382 3.35832 3.38322 Beta virt. eigenvalues -- 3.41062 3.41149 3.41607 3.43471 3.43551 Beta virt. eigenvalues -- 3.44773 3.46519 3.47636 3.48196 3.49114 Beta virt. eigenvalues -- 3.49269 3.51340 3.52843 3.53568 3.54319 Beta virt. eigenvalues -- 3.56869 3.57593 3.58380 3.59263 3.59727 Beta virt. eigenvalues -- 3.60820 3.62113 3.62897 3.63712 3.64631 Beta virt. eigenvalues -- 3.65903 3.67828 3.68408 3.69122 3.70587 Beta virt. eigenvalues -- 3.70795 3.72361 3.73213 3.74783 3.75147 Beta virt. eigenvalues -- 3.75780 3.76025 3.77478 3.78457 3.79247 Beta virt. eigenvalues -- 3.80152 3.80854 3.82257 3.83435 3.83967 Beta virt. eigenvalues -- 3.84462 3.86633 3.87464 3.89102 3.90851 Beta virt. eigenvalues -- 3.91107 3.92005 3.94223 3.95396 3.97593 Beta virt. eigenvalues -- 3.98652 3.99483 4.00763 4.01828 4.02255 Beta virt. eigenvalues -- 4.03822 4.03982 4.05086 4.06507 4.06723 Beta virt. eigenvalues -- 4.08351 4.08939 4.10930 4.11291 4.12644 Beta virt. eigenvalues -- 4.13474 4.14518 4.16453 4.16736 4.18554 Beta virt. eigenvalues -- 4.20210 4.22415 4.23641 4.24054 4.24515 Beta virt. eigenvalues -- 4.26702 4.28039 4.29379 4.31780 4.32362 Beta virt. eigenvalues -- 4.32857 4.33962 4.36526 4.37365 4.38437 Beta virt. eigenvalues -- 4.41190 4.42108 4.43013 4.43964 4.45865 Beta virt. eigenvalues -- 4.47245 4.48776 4.52523 4.52659 4.53311 Beta virt. eigenvalues -- 4.53914 4.55263 4.56644 4.57164 4.59234 Beta virt. eigenvalues -- 4.60756 4.61844 4.63130 4.63783 4.64429 Beta virt. eigenvalues -- 4.65303 4.66613 4.67390 4.68902 4.69201 Beta virt. eigenvalues -- 4.71038 4.73080 4.74277 4.75492 4.77545 Beta virt. eigenvalues -- 4.78576 4.79368 4.81728 4.82077 4.83887 Beta virt. eigenvalues -- 4.84957 4.86712 4.87750 4.89567 4.90377 Beta virt. eigenvalues -- 4.92396 4.92592 4.96449 4.97672 4.98109 Beta virt. eigenvalues -- 4.99367 5.01518 5.03247 5.05718 5.07708 Beta virt. eigenvalues -- 5.08405 5.09242 5.10378 5.10698 5.12714 Beta virt. eigenvalues -- 5.14191 5.15435 5.16267 5.17909 5.18723 Beta virt. eigenvalues -- 5.19398 5.21162 5.22191 5.23034 5.25024 Beta virt. eigenvalues -- 5.26126 5.26828 5.27523 5.28944 5.32193 Beta virt. eigenvalues -- 5.33869 5.35523 5.36082 5.37616 5.39109 Beta virt. eigenvalues -- 5.40194 5.42566 5.43822 5.46102 5.46741 Beta virt. eigenvalues -- 5.48421 5.50336 5.52273 5.53365 5.56911 Beta virt. eigenvalues -- 5.58477 5.60696 5.61925 5.64479 5.65319 Beta virt. eigenvalues -- 5.71028 5.75426 5.77504 5.80141 5.81782 Beta virt. eigenvalues -- 5.84083 5.86192 5.89717 5.91357 5.93376 Beta virt. eigenvalues -- 5.94949 5.97785 5.98135 6.01324 6.02216 Beta virt. eigenvalues -- 6.03402 6.04570 6.06171 6.09854 6.12280 Beta virt. eigenvalues -- 6.15045 6.16591 6.24216 6.29937 6.30873 Beta virt. eigenvalues -- 6.33694 6.38169 6.40960 6.44588 6.48707 Beta virt. eigenvalues -- 6.51527 6.52405 6.54606 6.56214 6.57333 Beta virt. eigenvalues -- 6.59598 6.60327 6.62018 6.65601 6.68617 Beta virt. eigenvalues -- 6.69606 6.70032 6.72546 6.73718 6.75197 Beta virt. eigenvalues -- 6.76202 6.79975 6.84052 6.86573 6.89352 Beta virt. eigenvalues -- 6.96998 6.97974 6.99381 7.02366 7.03956 Beta virt. eigenvalues -- 7.05220 7.07006 7.10418 7.11900 7.14754 Beta virt. eigenvalues -- 7.16754 7.22143 7.24497 7.27066 7.29174 Beta virt. eigenvalues -- 7.33887 7.38000 7.46722 7.49327 7.51838 Beta virt. eigenvalues -- 7.57257 7.70938 7.78171 7.85819 7.92294 Beta virt. eigenvalues -- 8.05679 8.28019 8.44630 8.47811 14.02468 Beta virt. eigenvalues -- 15.82441 15.92344 16.04015 17.59007 17.75206 Beta virt. eigenvalues -- 18.20493 18.30991 18.87454 19.75523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465307 0.378851 -0.015665 -0.065352 -0.058696 -0.105473 2 C 0.378851 6.842117 0.370114 0.570707 -0.585386 -0.146152 3 H -0.015665 0.370114 0.419911 -0.013282 0.069544 0.020228 4 H -0.065352 0.570707 -0.013282 0.572781 -0.222352 0.037733 5 C -0.058696 -0.585386 0.069544 -0.222352 8.077845 -0.932912 6 C -0.105473 -0.146152 0.020228 0.037733 -0.932912 7.451851 7 H -0.014928 0.025405 0.008059 0.012093 -0.553329 0.326621 8 C 0.021902 -0.055674 -0.002938 0.000184 0.167891 -0.408799 9 H -0.005125 0.009810 0.000576 0.000133 0.016474 -0.005828 10 H -0.011132 -0.043039 -0.018012 0.004682 -0.057840 -0.064865 11 C 0.005001 0.004261 -0.001413 -0.000001 0.023006 -0.018005 12 H 0.000603 0.001336 -0.000787 0.000155 0.016934 -0.066703 13 H 0.000884 0.001555 -0.000435 -0.000079 0.007866 -0.001606 14 H 0.000042 0.000977 -0.000129 0.000034 -0.003329 0.000612 15 C 0.050115 -0.193157 -0.074778 -0.057187 -0.838089 -0.178667 16 H 0.003962 -0.012388 -0.008642 0.002565 -0.102932 -0.022922 17 H 0.006151 -0.008884 -0.003872 -0.012499 -0.061298 -0.112520 18 H 0.000932 -0.044063 -0.001009 -0.015278 -0.081498 0.016334 19 O -0.007747 0.054219 -0.005273 0.014364 -0.685998 0.283960 20 O 0.030556 -0.005178 -0.005938 -0.001666 -0.154959 0.054571 21 O 0.014856 0.048859 0.003184 -0.003319 0.105931 -0.536574 22 O -0.032534 -0.007133 -0.006077 0.005105 0.013709 -0.138313 23 H -0.003132 -0.000953 -0.000780 0.002146 0.001608 0.017804 7 8 9 10 11 12 1 H -0.014928 0.021902 -0.005125 -0.011132 0.005001 0.000603 2 C 0.025405 -0.055674 0.009810 -0.043039 0.004261 0.001336 3 H 0.008059 -0.002938 0.000576 -0.018012 -0.001413 -0.000787 4 H 0.012093 0.000184 0.000133 0.004682 -0.000001 0.000155 5 C -0.553329 0.167891 0.016474 -0.057840 0.023006 0.016934 6 C 0.326621 -0.408799 -0.005828 -0.064865 -0.018005 -0.066703 7 H 1.081845 -0.141416 0.028601 0.024982 -0.066055 -0.023371 8 C -0.141416 6.188231 0.200304 0.512927 -0.136539 0.020544 9 H 0.028601 0.200304 0.587637 -0.075020 -0.131021 0.008059 10 H 0.024982 0.512927 -0.075020 0.583597 -0.076492 -0.005723 11 C -0.066055 -0.136539 -0.131021 -0.076492 6.342098 0.370592 12 H -0.023371 0.020544 0.008059 -0.005723 0.370592 0.349288 13 H -0.022195 -0.012628 -0.018712 -0.007132 0.440628 0.009601 14 H -0.001993 -0.034016 -0.014125 0.002774 0.445680 -0.003091 15 C -0.189470 0.005722 -0.015140 0.006271 0.008796 0.001373 16 H 0.011977 0.019636 -0.013993 0.006434 -0.000514 -0.000110 17 H -0.084810 0.004373 0.001302 -0.001278 0.003404 0.000596 18 H -0.003347 -0.004128 -0.001181 -0.000640 0.000379 0.000115 19 O 0.110733 -0.000871 0.001777 0.006795 -0.002669 -0.000542 20 O 0.002277 -0.002336 -0.001300 -0.000345 0.000665 0.000354 21 O 0.052337 0.049666 -0.014762 0.016244 -0.001669 0.015187 22 O -0.031159 -0.011797 0.023125 0.017608 -0.004920 0.013399 23 H 0.001551 0.009591 -0.003726 0.000702 0.000669 -0.000993 13 14 15 16 17 18 1 H 0.000884 0.000042 0.050115 0.003962 0.006151 0.000932 2 C 0.001555 0.000977 -0.193157 -0.012388 -0.008884 -0.044063 3 H -0.000435 -0.000129 -0.074778 -0.008642 -0.003872 -0.001009 4 H -0.000079 0.000034 -0.057187 0.002565 -0.012499 -0.015278 5 C 0.007866 -0.003329 -0.838089 -0.102932 -0.061298 -0.081498 6 C -0.001606 0.000612 -0.178667 -0.022922 -0.112520 0.016334 7 H -0.022195 -0.001993 -0.189470 0.011977 -0.084810 -0.003347 8 C -0.012628 -0.034016 0.005722 0.019636 0.004373 -0.004128 9 H -0.018712 -0.014125 -0.015140 -0.013993 0.001302 -0.001181 10 H -0.007132 0.002774 0.006271 0.006434 -0.001278 -0.000640 11 C 0.440628 0.445680 0.008796 -0.000514 0.003404 0.000379 12 H 0.009601 -0.003091 0.001373 -0.000110 0.000596 0.000115 13 H 0.362486 0.000192 0.003143 0.000710 0.001155 -0.000081 14 H 0.000192 0.356742 0.000875 -0.000275 0.000031 0.000019 15 C 0.003143 0.000875 7.448562 0.400693 0.581152 0.480548 16 H 0.000710 -0.000275 0.400693 0.411695 -0.022065 -0.009029 17 H 0.001155 0.000031 0.581152 -0.022065 0.454630 -0.000797 18 H -0.000081 0.000019 0.480548 -0.009029 -0.000797 0.422721 19 O -0.000817 -0.000187 0.005994 -0.002783 0.023258 0.021685 20 O 0.000297 -0.000026 0.019587 0.001229 -0.005066 -0.004078 21 O -0.009318 0.002656 -0.024340 0.003501 -0.000264 -0.001529 22 O -0.001587 -0.000848 0.006271 -0.001097 0.000776 0.001152 23 H 0.000141 0.000031 -0.001427 0.000280 -0.000571 -0.000228 19 20 21 22 23 1 H -0.007747 0.030556 0.014856 -0.032534 -0.003132 2 C 0.054219 -0.005178 0.048859 -0.007133 -0.000953 3 H -0.005273 -0.005938 0.003184 -0.006077 -0.000780 4 H 0.014364 -0.001666 -0.003319 0.005105 0.002146 5 C -0.685998 -0.154959 0.105931 0.013709 0.001608 6 C 0.283960 0.054571 -0.536574 -0.138313 0.017804 7 H 0.110733 0.002277 0.052337 -0.031159 0.001551 8 C -0.000871 -0.002336 0.049666 -0.011797 0.009591 9 H 0.001777 -0.001300 -0.014762 0.023125 -0.003726 10 H 0.006795 -0.000345 0.016244 0.017608 0.000702 11 C -0.002669 0.000665 -0.001669 -0.004920 0.000669 12 H -0.000542 0.000354 0.015187 0.013399 -0.000993 13 H -0.000817 0.000297 -0.009318 -0.001587 0.000141 14 H -0.000187 -0.000026 0.002656 -0.000848 0.000031 15 C 0.005994 0.019587 -0.024340 0.006271 -0.001427 16 H -0.002783 0.001229 0.003501 -0.001097 0.000280 17 H 0.023258 -0.005066 -0.000264 0.000776 -0.000571 18 H 0.021685 -0.004078 -0.001529 0.001152 -0.000228 19 O 8.842860 -0.306081 -0.010798 0.012301 -0.007263 20 O -0.306081 8.856904 -0.020123 -0.007968 -0.028244 21 O -0.010798 -0.020123 9.102500 -0.223281 0.020213 22 O 0.012301 -0.007968 -0.223281 8.656351 0.150744 23 H -0.007263 -0.028244 0.020213 0.150744 0.570704 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004361 0.002592 -0.004008 0.001254 -0.006556 0.006828 2 C 0.002592 -0.013448 0.003841 -0.006742 0.014662 0.025933 3 H -0.004008 0.003841 0.010582 -0.002220 0.001747 -0.007726 4 H 0.001254 -0.006742 -0.002220 -0.001640 0.003236 0.003435 5 C -0.006556 0.014662 0.001747 0.003236 -0.074008 0.075594 6 C 0.006828 0.025933 -0.007726 0.003435 0.075594 -0.064901 7 H -0.001109 -0.000886 0.000835 -0.000207 0.001722 -0.031386 8 C -0.001187 -0.003407 0.001939 -0.000428 -0.010995 0.009836 9 H -0.000431 -0.001970 0.001587 -0.000190 -0.007223 0.011124 10 H 0.001211 -0.000229 -0.003445 0.000369 0.000871 -0.002382 11 C -0.000402 -0.001360 0.000544 -0.000087 -0.004647 0.008070 12 H 0.000141 0.000203 -0.000084 0.000036 -0.001338 0.003349 13 H 0.000005 -0.000059 0.000030 0.000005 -0.000489 0.001267 14 H -0.000076 -0.000202 0.000101 -0.000024 0.000162 -0.000574 15 C -0.000895 -0.004928 -0.001442 0.001159 0.000334 -0.000858 16 H 0.000340 0.000818 -0.001171 -0.000339 -0.000132 -0.004910 17 H -0.000323 -0.001165 0.001221 -0.000219 0.001060 0.005681 18 H 0.000905 0.003382 -0.004422 0.002582 -0.016627 -0.002704 19 O 0.003478 -0.009040 -0.002894 -0.002774 -0.021449 -0.020363 20 O -0.007566 -0.006711 0.003962 -0.002663 0.035732 -0.000674 21 O 0.000104 0.001004 0.000232 -0.000018 -0.001579 -0.008400 22 O -0.000523 -0.001973 0.000254 -0.000153 -0.001552 0.002169 23 H -0.000793 0.000310 0.000695 -0.000379 0.002756 -0.003304 7 8 9 10 11 12 1 H -0.001109 -0.001187 -0.000431 0.001211 -0.000402 0.000141 2 C -0.000886 -0.003407 -0.001970 -0.000229 -0.001360 0.000203 3 H 0.000835 0.001939 0.001587 -0.003445 0.000544 -0.000084 4 H -0.000207 -0.000428 -0.000190 0.000369 -0.000087 0.000036 5 C 0.001722 -0.010995 -0.007223 0.000871 -0.004647 -0.001338 6 C -0.031386 0.009836 0.011124 -0.002382 0.008070 0.003349 7 H 0.021592 0.003640 0.005181 -0.000822 0.001183 -0.001704 8 C 0.003640 0.006548 -0.003891 0.000151 -0.001577 -0.000194 9 H 0.005181 -0.003891 -0.002602 -0.000243 -0.001520 -0.000680 10 H -0.000822 0.000151 -0.000243 0.009586 -0.002736 0.000604 11 C 0.001183 -0.001577 -0.001520 -0.002736 0.003274 -0.001646 12 H -0.001704 -0.000194 -0.000680 0.000604 -0.001646 0.001051 13 H -0.000892 0.000282 -0.000127 0.000079 -0.001045 0.000845 14 H 0.000281 -0.000059 0.000059 -0.000575 0.001368 -0.000403 15 C -0.002270 0.001525 -0.000195 -0.000440 0.000096 -0.000104 16 H -0.001199 0.000393 0.000793 -0.000032 0.000294 0.000010 17 H 0.002734 -0.000285 -0.000603 -0.000160 -0.000353 0.000022 18 H -0.002392 0.000000 -0.000001 0.000189 0.000178 0.000007 19 O 0.010838 -0.000119 0.000397 -0.000755 0.000622 -0.000367 20 O -0.006939 0.000470 0.000075 0.000583 0.000111 0.000386 21 O 0.001748 0.000606 0.000174 -0.000609 0.000580 0.000238 22 O 0.000799 -0.000004 -0.000205 0.000478 -0.000519 0.000102 23 H 0.000116 0.000637 0.000101 -0.000771 0.000185 -0.000072 13 14 15 16 17 18 1 H 0.000005 -0.000076 -0.000895 0.000340 -0.000323 0.000905 2 C -0.000059 -0.000202 -0.004928 0.000818 -0.001165 0.003382 3 H 0.000030 0.000101 -0.001442 -0.001171 0.001221 -0.004422 4 H 0.000005 -0.000024 0.001159 -0.000339 -0.000219 0.002582 5 C -0.000489 0.000162 0.000334 -0.000132 0.001060 -0.016627 6 C 0.001267 -0.000574 -0.000858 -0.004910 0.005681 -0.002704 7 H -0.000892 0.000281 -0.002270 -0.001199 0.002734 -0.002392 8 C 0.000282 -0.000059 0.001525 0.000393 -0.000285 0.000000 9 H -0.000127 0.000059 -0.000195 0.000793 -0.000603 -0.000001 10 H 0.000079 -0.000575 -0.000440 -0.000032 -0.000160 0.000189 11 C -0.001045 0.001368 0.000096 0.000294 -0.000353 0.000178 12 H 0.000845 -0.000403 -0.000104 0.000010 0.000022 0.000007 13 H 0.001141 -0.000735 -0.000293 0.000018 -0.000009 0.000002 14 H -0.000735 0.000792 0.000016 0.000024 -0.000028 0.000005 15 C -0.000293 0.000016 0.003417 0.000981 -0.005700 0.007498 16 H 0.000018 0.000024 0.000981 -0.002262 0.002661 0.002822 17 H -0.000009 -0.000028 -0.005700 0.002661 -0.000103 -0.005411 18 H 0.000002 0.000005 0.007498 0.002822 -0.005411 0.010082 19 O 0.000007 0.000085 0.014825 0.001040 -0.000104 0.007521 20 O 0.000055 -0.000042 -0.002573 -0.000128 -0.000174 -0.000713 21 O -0.000080 0.000184 0.000200 0.000074 0.000281 -0.000280 22 O -0.000005 -0.000079 -0.000024 0.000050 -0.000061 -0.000007 23 H -0.000017 0.000026 0.000231 -0.000057 0.000092 -0.000017 19 20 21 22 23 1 H 0.003478 -0.007566 0.000104 -0.000523 -0.000793 2 C -0.009040 -0.006711 0.001004 -0.001973 0.000310 3 H -0.002894 0.003962 0.000232 0.000254 0.000695 4 H -0.002774 -0.002663 -0.000018 -0.000153 -0.000379 5 C -0.021449 0.035732 -0.001579 -0.001552 0.002756 6 C -0.020363 -0.000674 -0.008400 0.002169 -0.003304 7 H 0.010838 -0.006939 0.001748 0.000799 0.000116 8 C -0.000119 0.000470 0.000606 -0.000004 0.000637 9 H 0.000397 0.000075 0.000174 -0.000205 0.000101 10 H -0.000755 0.000583 -0.000609 0.000478 -0.000771 11 C 0.000622 0.000111 0.000580 -0.000519 0.000185 12 H -0.000367 0.000386 0.000238 0.000102 -0.000072 13 H 0.000007 0.000055 -0.000080 -0.000005 -0.000017 14 H 0.000085 -0.000042 0.000184 -0.000079 0.000026 15 C 0.014825 -0.002573 0.000200 -0.000024 0.000231 16 H 0.001040 -0.000128 0.000074 0.000050 -0.000057 17 H -0.000104 -0.000174 0.000281 -0.000061 0.000092 18 H 0.007521 -0.000713 -0.000280 -0.000007 -0.000017 19 O 0.483364 -0.165905 0.006236 0.000616 0.000239 20 O -0.165905 0.849591 -0.006935 0.000713 -0.003830 21 O 0.006236 -0.006935 0.007562 0.000769 -0.000161 22 O 0.000616 0.000713 0.000769 0.000700 0.000424 23 H 0.000239 -0.003830 -0.000161 0.000424 -0.000020 Mulliken charges and spin densities: 1 2 1 H 0.340622 -0.002650 2 C -1.206205 0.000625 3 H 0.267412 0.000158 4 H 0.168333 -0.006009 5 C 1.837812 -0.008720 6 C 0.529622 0.005102 7 H 0.445592 0.000862 8 C -0.389831 0.003881 9 H 0.422135 -0.000391 10 H 0.178500 0.000924 11 C -1.205883 0.000614 12 H 0.293183 0.000400 13 H 0.245933 -0.000016 14 H 0.247355 0.000307 15 C -1.446846 0.010559 16 H 0.334070 0.000087 17 H 0.237097 -0.000946 18 H 0.223000 0.002599 19 O -0.346914 0.305497 20 O -0.423132 0.686828 21 O -0.589158 0.001928 22 O -0.433828 0.001969 23 H 0.271132 -0.003607 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.429838 -0.007876 5 C 1.837812 -0.008720 6 C 0.975214 0.005965 8 C 0.210804 0.004413 11 C -0.419413 0.001305 15 C -0.652679 0.012298 19 O -0.346914 0.305497 20 O -0.423132 0.686828 21 O -0.589158 0.001928 22 O -0.162695 -0.001639 APT charges: 1 1 H 0.028451 2 C -0.046829 3 H 0.024605 4 H 0.003678 5 C 0.348853 6 C 0.369098 7 H -0.028659 8 C 0.033794 9 H -0.021500 10 H -0.001521 11 C 0.061476 12 H 0.008811 13 H -0.020192 14 H -0.023920 15 C -0.002705 16 H 0.017505 17 H 0.010256 18 H 0.003622 19 O -0.285817 20 O -0.146468 21 O -0.325901 22 O -0.309874 23 H 0.303235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.009904 5 C 0.348853 6 C 0.340439 8 C 0.010773 11 C 0.026175 15 C 0.028678 19 O -0.285817 20 O -0.146468 21 O -0.325901 22 O -0.006639 Electronic spatial extent (au): = 1503.5778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3099 Y= 3.5802 Z= 1.2069 Tot= 3.7909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3944 YY= -61.8594 ZZ= -60.6705 XY= -0.3114 XZ= 2.3677 YZ= -1.9671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0863 YY= 0.4487 ZZ= 1.6375 XY= -0.3114 XZ= 2.3677 YZ= -1.9671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1405 YYY= -11.2332 ZZZ= -4.0163 XYY= 9.7151 XXY= 4.1810 XXZ= 5.0533 XZZ= 3.4731 YZZ= -2.8268 YYZ= 1.7173 XYZ= -2.5134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.8986 YYYY= -586.0640 ZZZZ= -276.9451 XXXY= 15.7265 XXXZ= 0.5291 YYYX= -15.3024 YYYZ= -4.8455 ZZZX= -5.0434 ZZZY= -5.9135 XXYY= -279.9167 XXZZ= -222.8058 YYZZ= -144.7034 XXYZ= 0.0762 YYXZ= 2.3313 ZZXY= -3.9045 N-N= 6.243380382197D+02 E-N=-2.506338687678D+03 KE= 5.340812656368D+02 Exact polarizability: 98.976 -2.841 97.008 1.361 -3.134 83.352 Approx polarizability: 96.680 -3.932 107.282 0.311 -5.631 97.671 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54614 -0.19488 -0.18217 2 C(13) 0.00188 2.10867 0.75243 0.70338 3 H(1) -0.00047 -2.11708 -0.75543 -0.70618 4 H(1) -0.00016 -0.72344 -0.25814 -0.24131 5 C(13) -0.00983 -11.05118 -3.94333 -3.68628 6 C(13) 0.00933 10.48917 3.74280 3.49881 7 H(1) -0.00024 -1.06541 -0.38016 -0.35538 8 C(13) 0.00254 2.85712 1.01949 0.95303 9 H(1) -0.00007 -0.32513 -0.11601 -0.10845 10 H(1) -0.00005 -0.21539 -0.07686 -0.07185 11 C(13) 0.00013 0.14428 0.05148 0.04813 12 H(1) -0.00002 -0.07209 -0.02572 -0.02405 13 H(1) 0.00000 0.01999 0.00713 0.00667 14 H(1) 0.00011 0.49628 0.17709 0.16554 15 C(13) 0.00004 0.05018 0.01791 0.01674 16 H(1) -0.00032 -1.41993 -0.50667 -0.47364 17 H(1) -0.00014 -0.64197 -0.22907 -0.21414 18 H(1) -0.00008 -0.36816 -0.13137 -0.12281 19 O(17) 0.04079 -24.72768 -8.82345 -8.24826 20 O(17) 0.04214 -25.54732 -9.11592 -8.52167 21 O(17) -0.00029 0.17776 0.06343 0.05929 22 O(17) 0.00055 -0.33412 -0.11922 -0.11145 23 H(1) 0.00002 0.11101 0.03961 0.03703 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002918 -0.004712 0.007630 2 Atom -0.010121 -0.006378 0.016499 3 Atom -0.001374 -0.000083 0.001457 4 Atom -0.006109 0.000116 0.005993 5 Atom 0.003604 0.002252 -0.005856 6 Atom 0.027988 -0.012453 -0.015535 7 Atom 0.005233 -0.003087 -0.002146 8 Atom 0.005551 -0.003160 -0.002391 9 Atom 0.001165 0.000324 -0.001488 10 Atom 0.002038 -0.001769 -0.000269 11 Atom 0.002861 -0.001289 -0.001572 12 Atom 0.002157 -0.000981 -0.001176 13 Atom 0.001521 -0.000717 -0.000803 14 Atom 0.001158 -0.000556 -0.000602 15 Atom -0.003696 0.008553 -0.004857 16 Atom -0.001156 0.003442 -0.002285 17 Atom -0.003541 0.006797 -0.003256 18 Atom -0.004443 0.008882 -0.004438 19 Atom 0.418505 -0.568128 0.149623 20 Atom 0.660550 -0.961529 0.300978 21 Atom 0.034876 -0.017249 -0.017628 22 Atom 0.007959 -0.005644 -0.002316 23 Atom 0.009837 -0.005712 -0.004125 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001893 -0.007768 0.003377 2 Atom -0.004655 -0.003918 0.004564 3 Atom -0.002675 -0.002757 0.003475 4 Atom 0.000257 0.000425 0.008402 5 Atom -0.008419 -0.005152 0.006506 6 Atom 0.001943 0.004653 0.000667 7 Atom -0.004502 0.004161 -0.002119 8 Atom -0.003996 -0.004605 0.001685 9 Atom -0.002177 -0.001003 0.000917 10 Atom -0.001182 -0.002325 0.000405 11 Atom -0.000236 0.000148 0.000115 12 Atom -0.000069 -0.000048 0.000039 13 Atom -0.000818 0.000443 -0.000161 14 Atom -0.000502 -0.000320 0.000149 15 Atom -0.005888 0.000778 -0.000874 16 Atom -0.002799 -0.000321 0.000814 17 Atom -0.003555 0.001482 -0.004096 18 Atom 0.000400 0.000071 0.001729 19 Atom 0.575382 1.085939 0.563482 20 Atom 1.077581 1.931200 0.985130 21 Atom -0.000759 -0.001380 -0.001345 22 Atom 0.003204 -0.010455 -0.001016 23 Atom 0.012079 -0.013577 -0.007698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0070 -3.756 -1.340 -1.253 0.8878 0.0601 0.4563 1 H(1) Bbb -0.0056 -2.972 -1.061 -0.992 0.0477 0.9741 -0.2211 Bcc 0.0126 6.728 2.401 2.244 -0.4578 0.2180 0.8619 Baa -0.0133 -1.783 -0.636 -0.595 0.8369 0.5466 0.0263 2 C(13) Bbb -0.0049 -0.657 -0.234 -0.219 -0.5209 0.8104 -0.2683 Bcc 0.0182 2.440 0.871 0.814 -0.1680 0.2108 0.9630 Baa -0.0035 -1.857 -0.663 -0.619 0.7916 0.6109 0.0121 3 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 0.4111 -0.5471 0.7292 Bcc 0.0062 3.300 1.178 1.101 -0.4520 0.5723 0.6842 Baa -0.0061 -3.269 -1.167 -1.091 0.9914 0.0884 -0.0960 4 H(1) Bbb -0.0058 -3.117 -1.112 -1.040 -0.1276 0.8109 -0.5711 Bcc 0.0120 6.386 2.279 2.130 0.0274 0.5785 0.8153 Baa -0.0095 -1.274 -0.455 -0.425 0.0616 -0.4495 0.8912 5 C(13) Bbb -0.0052 -0.694 -0.248 -0.231 0.7436 0.6162 0.2594 Bcc 0.0147 1.968 0.702 0.656 0.6657 -0.6467 -0.3722 Baa -0.0161 -2.159 -0.770 -0.720 -0.0985 -0.1286 0.9868 6 C(13) Bbb -0.0125 -1.676 -0.598 -0.559 -0.0617 0.9905 0.1229 Bcc 0.0286 3.835 1.368 1.279 0.9932 0.0487 0.1055 Baa -0.0051 -2.731 -0.975 -0.911 0.3133 0.9238 0.2200 7 H(1) Bbb -0.0040 -2.140 -0.764 -0.714 -0.4360 -0.0659 0.8975 Bcc 0.0091 4.872 1.738 1.625 0.8436 -0.3771 0.3822 Baa -0.0047 -0.637 -0.227 -0.212 0.4562 0.8413 0.2901 8 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 0.2320 -0.4272 0.8739 Bcc 0.0092 1.232 0.440 0.411 0.8591 -0.3314 -0.3901 Baa -0.0019 -1.003 -0.358 -0.335 0.1031 -0.2935 0.9504 9 H(1) Bbb -0.0015 -0.780 -0.278 -0.260 0.6646 0.7312 0.1537 Bcc 0.0033 1.783 0.636 0.595 0.7401 -0.6158 -0.2704 Baa -0.0022 -1.170 -0.417 -0.390 0.4152 0.8505 0.3228 10 H(1) Bbb -0.0016 -0.831 -0.296 -0.277 0.3600 -0.4795 0.8003 Bcc 0.0037 2.001 0.714 0.667 0.8355 -0.2160 -0.5052 Baa -0.0016 -0.218 -0.078 -0.073 -0.0497 -0.3565 0.9330 11 C(13) Bbb -0.0013 -0.168 -0.060 -0.056 0.0406 0.9327 0.3585 Bcc 0.0029 0.386 0.138 0.129 0.9979 -0.0557 0.0318 Baa -0.0012 -0.632 -0.225 -0.211 0.0104 -0.1847 0.9827 12 H(1) Bbb -0.0010 -0.520 -0.186 -0.174 0.0245 0.9825 0.1844 Bcc 0.0022 1.152 0.411 0.384 0.9996 -0.0222 -0.0148 Baa -0.0010 -0.526 -0.188 -0.176 0.2826 0.9475 0.1496 13 H(1) Bbb -0.0009 -0.472 -0.168 -0.157 -0.2102 -0.0910 0.9734 Bcc 0.0019 0.998 0.356 0.333 0.9359 -0.3065 0.1734 Baa -0.0007 -0.394 -0.141 -0.132 0.1036 0.7833 -0.6129 14 H(1) Bbb -0.0006 -0.329 -0.118 -0.110 0.2982 0.5634 0.7705 Bcc 0.0014 0.724 0.258 0.241 0.9489 -0.2626 -0.1752 Baa -0.0062 -0.831 -0.296 -0.277 0.8923 0.3387 -0.2984 15 C(13) Bbb -0.0048 -0.645 -0.230 -0.215 0.2525 0.1735 0.9519 Bcc 0.0110 1.476 0.527 0.492 -0.3742 0.9248 -0.0693 Baa -0.0025 -1.338 -0.477 -0.446 0.7881 0.4309 -0.4395 16 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.4468 0.0906 0.8900 Bcc 0.0049 2.599 0.927 0.867 -0.4233 0.8978 0.1211 Baa -0.0049 -2.612 -0.932 -0.871 -0.6534 0.0655 0.7542 17 H(1) Bbb -0.0045 -2.402 -0.857 -0.801 0.7013 0.4274 0.5705 Bcc 0.0094 5.015 1.789 1.673 -0.2850 0.9017 -0.3252 Baa -0.0047 -2.487 -0.887 -0.830 -0.0938 -0.1234 0.9879 18 H(1) Bbb -0.0045 -2.376 -0.848 -0.793 0.9951 -0.0414 0.0893 Bcc 0.0091 4.863 1.735 1.622 0.0299 0.9915 0.1266 Baa -0.8792 63.619 22.701 21.221 0.1050 0.8213 -0.5607 19 O(17) Bbb -0.7885 57.055 20.359 19.031 0.7051 -0.4591 -0.5405 Bcc 1.6677 -120.674 -43.060 -40.253 0.7013 0.3386 0.6273 Baa -1.5047 108.882 38.852 36.319 -0.2249 0.9362 -0.2702 20 O(17) Bbb -1.4587 105.549 37.662 35.207 -0.6853 0.0452 0.7268 Bcc 2.9634 -214.431 -76.514 -71.526 0.6926 0.3486 0.6314 Baa -0.0188 1.363 0.486 0.455 0.0287 0.6531 0.7568 21 O(17) Bbb -0.0161 1.164 0.415 0.388 -0.0064 0.7572 -0.6532 Bcc 0.0349 -2.527 -0.902 -0.843 0.9996 -0.0139 -0.0259 Baa -0.0091 0.656 0.234 0.219 0.5404 -0.2698 0.7970 22 O(17) Bbb -0.0059 0.429 0.153 0.143 0.0152 0.9502 0.3114 Bcc 0.0150 -1.084 -0.387 -0.362 0.8413 0.1561 -0.5175 Baa -0.0127 -6.761 -2.412 -2.255 0.1047 0.6504 0.7523 23 H(1) Bbb -0.0122 -6.491 -2.316 -2.165 -0.6279 0.6299 -0.4572 Bcc 0.0248 13.252 4.729 4.420 0.7712 0.4245 -0.4744 --------------------------------------------------------------------------------- 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 --- -9.8934 -0.0010 -0.0001 0.0010 6.0114 14.1906 Low frequencies --- 77.2588 98.3838 161.9326 Diagonal vibrational polarizability: 8.3144954 23.8370721 5.6323687 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 -- 77.2510 98.3825 161.9164 Red. masses -- 3.1999 2.7325 4.6702 Frc consts -- 0.0113 0.0156 0.0721 IR Inten -- 0.2071 0.8884 0.8654 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.10 -0.03 -0.11 0.11 0.03 -0.22 -0.11 -0.04 2 6 0.03 -0.05 0.00 -0.05 0.08 -0.02 -0.01 -0.17 -0.04 3 1 -0.06 -0.16 0.05 -0.01 0.14 -0.07 0.17 -0.02 -0.02 4 1 0.00 0.08 -0.01 -0.03 0.02 -0.02 0.05 -0.41 -0.08 5 6 -0.02 -0.03 0.02 -0.02 0.00 -0.02 -0.04 -0.06 -0.03 6 6 -0.01 -0.07 0.04 -0.03 -0.01 0.00 -0.06 0.01 -0.03 7 1 0.00 -0.13 0.01 -0.09 0.04 0.03 -0.03 -0.02 -0.05 8 6 -0.03 -0.03 -0.01 0.01 -0.09 0.11 -0.04 0.10 -0.06 9 1 0.08 -0.07 0.15 0.10 -0.13 0.33 -0.02 0.12 -0.20 10 1 -0.16 -0.17 -0.06 -0.01 -0.30 0.01 -0.01 0.23 0.00 11 6 0.00 0.22 -0.18 -0.02 0.16 0.07 -0.07 0.05 0.03 12 1 -0.08 0.27 -0.43 -0.07 0.21 -0.25 -0.17 0.02 0.33 13 1 0.13 0.45 -0.08 -0.03 0.46 0.22 -0.04 -0.21 -0.10 14 1 -0.03 0.15 -0.17 0.02 0.00 0.20 -0.03 0.29 -0.05 15 6 -0.10 0.00 0.05 -0.03 -0.03 -0.12 0.01 -0.03 0.08 16 1 -0.08 -0.03 0.14 -0.11 -0.04 -0.27 0.08 -0.01 0.17 17 1 -0.19 0.05 0.05 0.10 -0.14 -0.12 -0.03 0.07 0.08 18 1 -0.08 0.01 -0.01 -0.08 0.05 -0.04 0.05 -0.13 0.07 19 8 -0.02 0.04 -0.05 -0.01 -0.04 0.04 -0.11 -0.06 -0.15 20 8 0.04 0.03 -0.11 0.05 0.02 0.15 0.31 0.13 0.17 21 8 -0.01 -0.08 0.11 0.00 0.00 -0.08 -0.07 0.00 0.00 22 8 0.10 -0.03 0.13 0.06 -0.08 -0.12 0.04 0.01 0.01 23 1 0.10 -0.04 0.06 0.08 0.03 -0.11 0.03 -0.02 -0.07 4 5 6 A A A Frequencies -- 187.6340 196.8133 203.7353 Red. masses -- 3.7292 1.9100 1.1274 Frc consts -- 0.0774 0.0436 0.0276 IR Inten -- 7.7516 0.5139 0.7778 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.06 -0.09 0.07 -0.02 -0.02 -0.30 0.06 0.05 2 6 0.12 -0.01 -0.04 -0.04 0.02 0.01 -0.01 -0.03 0.00 3 1 0.05 -0.12 0.03 -0.15 -0.07 0.00 0.21 0.19 -0.03 4 1 0.10 0.10 -0.08 -0.08 0.15 0.04 0.06 -0.32 -0.02 5 6 0.04 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 6 6 0.04 -0.02 0.02 0.02 -0.07 -0.03 0.01 -0.01 -0.01 7 1 0.02 -0.02 0.02 0.03 -0.08 -0.04 0.02 -0.02 -0.01 8 6 0.04 -0.07 0.04 0.06 0.02 -0.03 0.02 0.00 0.00 9 1 0.04 -0.09 0.12 0.13 0.03 -0.11 0.02 0.00 0.00 10 1 0.03 -0.15 0.00 0.07 0.09 0.01 0.02 0.00 0.00 11 6 0.06 -0.03 -0.02 0.01 0.09 0.08 0.02 0.01 0.00 12 1 0.16 0.00 -0.31 -0.25 0.06 0.51 0.01 0.01 0.01 13 1 0.01 0.23 0.11 0.12 -0.28 -0.12 0.02 0.00 0.00 14 1 0.03 -0.28 0.08 0.10 0.55 -0.07 0.02 0.02 0.00 15 6 -0.05 0.04 -0.01 -0.09 0.00 -0.02 -0.02 0.01 0.01 16 1 -0.01 0.01 0.12 -0.08 -0.02 0.03 -0.31 -0.09 -0.38 17 1 -0.20 0.08 -0.01 -0.16 0.01 -0.02 0.43 -0.10 0.00 18 1 -0.01 0.05 -0.13 -0.08 0.04 -0.08 -0.23 0.21 0.39 19 8 0.01 0.04 -0.06 0.09 0.06 0.06 0.01 0.03 -0.01 20 8 0.10 0.10 0.07 0.01 0.02 -0.02 0.00 0.01 -0.04 21 8 0.05 -0.02 0.00 0.00 -0.06 -0.02 0.01 -0.02 0.02 22 8 -0.35 -0.02 0.02 -0.06 -0.09 -0.03 -0.04 0.00 0.03 23 1 -0.41 -0.27 0.20 -0.06 -0.10 0.00 -0.04 -0.03 0.05 7 8 9 A A A Frequencies -- 225.0276 234.9893 283.0244 Red. masses -- 1.8803 1.2487 2.7991 Frc consts -- 0.0561 0.0406 0.1321 IR Inten -- 0.7296 1.5108 2.4429 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.03 0.03 0.43 -0.16 -0.09 -0.02 0.07 0.10 2 6 0.14 0.04 0.02 0.00 -0.03 0.00 0.11 0.02 0.04 3 1 0.15 0.01 0.06 -0.33 -0.36 0.05 0.27 0.16 0.05 4 1 0.14 0.08 -0.07 -0.11 0.42 0.06 0.17 -0.14 -0.08 5 6 0.01 0.02 0.04 0.00 -0.02 0.01 0.01 -0.04 0.04 6 6 -0.01 0.03 0.10 -0.01 0.02 -0.01 -0.01 0.00 0.05 7 1 -0.03 0.09 0.12 0.00 0.04 0.00 0.04 0.00 0.04 8 6 -0.05 -0.03 0.08 -0.02 0.02 0.00 0.00 0.15 -0.02 9 1 -0.07 -0.04 0.14 -0.04 0.02 -0.01 -0.05 0.18 -0.21 10 1 -0.12 -0.09 0.06 -0.01 0.02 0.00 -0.01 0.32 0.06 11 6 0.03 -0.02 -0.10 -0.03 -0.01 0.02 0.04 -0.04 -0.04 12 1 -0.11 -0.05 0.22 0.01 -0.01 -0.01 0.30 -0.04 -0.24 13 1 0.34 -0.34 -0.30 -0.07 0.01 0.03 -0.08 0.12 0.05 14 1 -0.06 0.34 -0.42 -0.02 -0.06 0.05 -0.03 -0.35 0.03 15 6 -0.02 0.00 -0.03 0.00 -0.03 -0.01 -0.13 -0.04 -0.04 16 1 -0.11 -0.03 -0.16 -0.19 -0.08 -0.29 -0.14 -0.08 0.01 17 1 0.08 -0.09 -0.03 0.29 -0.13 -0.02 -0.26 -0.10 -0.04 18 1 -0.08 0.09 0.04 -0.14 0.11 0.22 -0.12 0.06 -0.17 19 8 -0.07 -0.03 -0.03 0.03 -0.02 0.01 0.09 0.02 0.08 20 8 -0.02 0.00 0.03 0.07 -0.02 -0.01 0.06 -0.02 -0.01 21 8 -0.01 0.05 0.00 -0.05 0.03 -0.01 -0.19 0.02 0.01 22 8 0.00 -0.04 -0.06 0.00 0.06 0.01 0.02 -0.08 -0.06 23 1 0.01 -0.01 -0.05 -0.01 0.01 -0.05 0.04 -0.02 -0.20 10 11 12 A A A Frequencies -- 290.7740 312.9059 331.3239 Red. masses -- 3.3567 3.4192 3.2048 Frc consts -- 0.1672 0.1972 0.2073 IR Inten -- 3.4876 1.4168 1.5340 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.10 0.06 0.18 -0.03 -0.07 -0.13 -0.13 -0.15 2 6 -0.16 0.06 0.05 -0.01 0.04 0.01 -0.19 -0.07 -0.04 3 1 -0.16 0.15 -0.08 -0.18 -0.12 0.02 -0.35 -0.20 -0.08 4 1 -0.17 -0.04 0.19 -0.07 0.25 0.07 -0.25 0.04 0.15 5 6 0.00 0.01 0.02 0.00 0.06 0.02 -0.01 0.00 -0.06 6 6 -0.04 0.02 0.08 0.01 -0.01 0.06 0.03 0.03 0.01 7 1 -0.09 0.04 0.10 0.04 -0.12 0.01 -0.06 0.01 0.02 8 6 -0.06 -0.04 0.11 -0.02 0.14 -0.06 0.16 0.05 0.10 9 1 -0.08 -0.05 0.20 -0.01 0.17 -0.29 0.14 0.05 0.11 10 1 -0.11 -0.13 0.07 -0.03 0.35 0.05 0.16 0.02 0.08 11 6 0.00 -0.04 -0.04 -0.03 0.02 0.01 0.27 -0.04 -0.02 12 1 -0.01 -0.04 0.00 0.11 0.01 -0.09 0.41 -0.05 -0.03 13 1 0.15 -0.09 -0.09 -0.18 0.11 0.07 0.39 -0.08 -0.06 14 1 -0.08 0.03 -0.17 -0.02 -0.17 0.12 0.13 -0.10 -0.17 15 6 0.17 -0.06 -0.09 0.14 0.04 0.00 -0.07 0.03 -0.02 16 1 0.33 0.12 -0.10 0.12 0.13 -0.19 -0.09 -0.02 0.02 17 1 0.12 -0.16 -0.10 0.37 -0.02 -0.01 -0.09 0.06 -0.02 18 1 0.27 -0.23 -0.20 0.11 -0.02 0.17 -0.08 0.06 -0.02 19 8 0.06 0.06 0.01 -0.11 0.02 -0.06 -0.06 -0.02 -0.06 20 8 0.17 0.02 -0.16 -0.06 0.06 0.01 -0.05 0.03 0.06 21 8 -0.08 0.03 0.05 0.06 -0.05 0.08 -0.08 0.03 0.04 22 8 -0.07 -0.04 0.02 0.00 -0.28 -0.05 0.03 -0.01 0.01 23 1 -0.10 -0.16 -0.07 0.02 -0.21 0.00 0.04 -0.01 -0.08 13 14 15 A A A Frequencies -- 365.9555 375.1909 436.9486 Red. masses -- 4.3871 2.7977 3.9607 Frc consts -- 0.3462 0.2320 0.4455 IR Inten -- 8.4938 3.2107 5.0894 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.02 -0.16 0.05 0.34 0.31 -0.19 0.02 -0.21 2 6 0.08 0.00 -0.15 -0.01 0.25 0.04 -0.07 0.02 -0.15 3 1 0.10 -0.04 -0.08 -0.07 0.36 -0.19 -0.13 0.03 -0.24 4 1 0.09 0.01 -0.21 -0.04 0.41 -0.01 -0.10 -0.03 0.03 5 6 0.03 0.04 -0.13 0.00 -0.05 0.01 0.08 0.04 -0.13 6 6 -0.05 -0.04 -0.07 0.01 -0.04 -0.03 -0.01 0.09 0.07 7 1 -0.10 -0.07 -0.08 0.05 -0.02 -0.03 -0.12 0.03 0.06 8 6 -0.01 -0.10 0.01 0.06 -0.02 -0.02 -0.11 0.06 0.07 9 1 -0.02 -0.13 0.20 0.07 -0.02 -0.03 -0.18 0.07 0.08 10 1 0.02 -0.28 -0.07 0.08 -0.02 -0.02 -0.15 0.06 0.07 11 6 -0.02 -0.04 -0.02 0.05 0.00 0.01 -0.09 0.00 -0.01 12 1 -0.09 -0.03 0.01 0.04 0.00 0.00 -0.05 0.00 0.00 13 1 0.06 -0.06 -0.05 0.04 0.01 0.01 -0.06 -0.02 -0.03 14 1 -0.01 0.05 -0.07 0.07 0.00 0.03 -0.14 -0.01 -0.06 15 6 0.16 0.11 0.09 -0.01 0.00 0.17 -0.07 0.15 0.05 16 1 0.17 0.11 0.11 -0.06 -0.10 0.24 -0.21 -0.11 0.24 17 1 0.34 0.32 0.09 0.07 0.21 0.18 -0.14 0.42 0.06 18 1 0.14 -0.05 0.32 -0.06 -0.01 0.32 -0.15 0.30 0.12 19 8 0.14 0.08 0.03 -0.07 -0.09 -0.08 0.17 -0.14 -0.03 20 8 -0.10 0.07 0.11 0.08 -0.06 -0.05 0.06 -0.16 0.01 21 8 -0.28 -0.07 0.03 -0.07 -0.04 -0.04 0.09 0.08 0.09 22 8 0.03 -0.05 0.04 -0.02 0.00 -0.01 0.00 -0.08 0.00 23 1 0.07 0.13 -0.10 -0.01 0.05 0.00 -0.03 -0.19 -0.02 16 17 18 A A A Frequencies -- 508.9113 542.9906 590.2219 Red. masses -- 1.2508 2.1557 3.7636 Frc consts -- 0.1909 0.3745 0.7725 IR Inten -- 85.9636 47.1000 16.5282 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.01 -0.05 0.12 0.03 -0.06 0.13 -0.11 -0.19 2 6 0.00 0.01 0.04 0.01 0.03 -0.12 0.02 -0.01 -0.01 3 1 0.01 0.01 0.05 0.12 0.05 -0.02 0.21 -0.12 0.37 4 1 0.01 -0.03 0.07 0.05 0.05 -0.36 0.10 -0.14 -0.27 5 6 0.03 0.03 0.03 -0.14 -0.04 -0.05 -0.17 0.14 0.04 6 6 0.05 0.02 -0.02 -0.10 -0.04 0.00 -0.05 0.06 -0.10 7 1 0.10 -0.01 -0.03 -0.22 0.00 0.03 -0.02 -0.05 -0.14 8 6 0.02 -0.04 -0.05 -0.02 0.06 0.09 0.06 -0.02 -0.06 9 1 0.00 -0.05 0.04 0.04 0.08 -0.12 0.07 -0.05 0.14 10 1 0.04 -0.11 -0.09 -0.02 0.23 0.17 0.16 -0.21 -0.15 11 6 -0.02 0.00 0.00 0.05 0.01 0.00 0.07 0.00 0.01 12 1 -0.08 0.00 0.03 0.16 0.01 -0.05 0.07 -0.01 0.05 13 1 -0.07 0.00 0.01 0.18 0.02 -0.01 0.04 -0.04 -0.01 14 1 0.05 0.04 0.06 -0.08 -0.06 -0.13 0.08 0.01 0.02 15 6 0.00 0.04 -0.02 0.01 -0.06 0.05 0.01 0.20 -0.05 16 1 -0.02 0.03 -0.02 0.08 0.02 0.04 0.07 0.31 -0.10 17 1 -0.04 0.01 -0.02 0.14 0.05 0.05 0.05 0.16 -0.05 18 1 -0.01 0.09 -0.06 0.03 -0.25 0.19 0.04 0.09 -0.03 19 8 -0.03 -0.02 0.00 0.00 0.03 0.10 -0.12 -0.07 0.17 20 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.14 -0.14 -0.07 21 8 -0.04 0.01 0.01 0.09 -0.03 -0.04 -0.01 -0.01 0.03 22 8 0.03 0.02 0.03 0.01 0.05 0.01 -0.02 -0.06 0.01 23 1 -0.15 -0.78 -0.51 -0.12 -0.53 -0.26 0.06 0.26 0.19 19 20 21 A A A Frequencies -- 645.4585 764.4046 811.9351 Red. masses -- 2.9133 2.2101 2.9636 Frc consts -- 0.7151 0.7609 1.1511 IR Inten -- 0.9953 1.9392 5.2017 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 -0.06 0.05 0.01 0.19 -0.12 0.01 -0.14 2 6 0.01 -0.02 0.09 0.02 0.00 0.14 0.03 -0.01 -0.11 3 1 -0.05 -0.07 0.11 0.04 0.02 0.15 -0.12 -0.01 -0.30 4 1 -0.01 -0.09 0.26 0.02 0.02 0.09 -0.02 -0.02 0.15 5 6 0.06 0.08 0.03 -0.02 0.01 0.00 0.18 -0.07 -0.03 6 6 -0.04 -0.16 0.07 -0.08 0.04 -0.13 0.07 -0.02 0.02 7 1 -0.13 0.00 0.14 -0.06 -0.04 -0.16 0.15 0.00 0.02 8 6 -0.04 -0.01 0.09 -0.05 0.14 0.05 -0.03 0.10 0.04 9 1 0.06 0.06 -0.42 0.07 0.05 0.52 0.08 0.03 0.36 10 1 -0.11 0.44 0.31 -0.02 -0.32 -0.17 -0.18 -0.19 -0.09 11 6 0.00 0.01 0.00 -0.01 0.03 0.01 -0.05 0.03 -0.01 12 1 -0.01 0.03 -0.13 0.41 -0.05 0.17 0.27 -0.04 0.16 13 1 0.17 0.10 0.03 -0.06 -0.21 -0.11 -0.20 -0.18 -0.10 14 1 -0.10 -0.01 -0.10 -0.23 -0.19 -0.14 -0.15 -0.16 -0.03 15 6 0.04 0.19 -0.06 0.00 0.01 0.00 0.05 0.01 -0.03 16 1 0.03 0.19 -0.07 0.01 0.05 -0.04 -0.13 -0.28 0.13 17 1 0.03 0.16 -0.06 -0.01 -0.03 -0.01 -0.09 0.15 -0.02 18 1 0.03 0.24 -0.08 0.01 0.01 -0.04 -0.04 0.27 -0.04 19 8 0.01 -0.04 -0.04 0.08 -0.02 -0.08 -0.18 0.05 0.16 20 8 0.01 -0.04 0.01 -0.02 0.00 0.02 0.03 0.01 -0.03 21 8 -0.03 -0.15 -0.13 0.03 -0.09 -0.05 -0.01 -0.08 -0.06 22 8 0.01 0.09 0.00 0.00 -0.02 0.04 0.00 0.02 0.01 23 1 -0.01 0.02 -0.02 -0.02 -0.12 0.00 0.01 0.03 0.04 22 23 24 A A A Frequencies -- 859.8926 923.6990 955.1428 Red. masses -- 1.9334 2.7618 2.0610 Frc consts -- 0.8423 1.3884 1.1078 IR Inten -- 2.9884 17.3768 9.2499 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 -0.13 -0.05 -0.03 -0.34 -0.09 -0.05 -0.33 2 6 -0.03 0.01 -0.07 -0.04 0.05 -0.13 0.02 0.06 0.01 3 1 0.01 -0.01 0.01 0.01 -0.03 0.04 -0.02 -0.11 0.18 4 1 -0.01 -0.03 -0.13 -0.01 -0.05 -0.16 0.03 -0.14 0.18 5 6 -0.09 0.04 0.06 -0.01 0.12 0.12 0.02 0.07 -0.01 6 6 0.08 -0.10 0.16 0.15 0.10 -0.03 -0.12 0.06 0.05 7 1 0.17 -0.06 0.17 0.32 0.18 -0.02 -0.27 0.23 0.13 8 6 0.01 0.03 -0.04 -0.01 0.03 0.06 -0.04 -0.03 -0.07 9 1 0.22 -0.04 0.24 -0.21 0.07 0.03 -0.03 -0.04 -0.07 10 1 -0.32 -0.18 -0.12 0.17 0.08 0.07 -0.28 -0.02 -0.05 11 6 0.01 0.04 -0.03 -0.06 -0.02 0.02 0.12 0.02 -0.03 12 1 0.23 -0.04 0.25 -0.13 0.01 -0.16 0.04 0.00 0.19 13 1 -0.41 -0.19 -0.10 0.22 0.09 0.05 -0.25 -0.02 0.00 14 1 0.10 -0.13 0.17 -0.18 0.04 -0.16 0.40 0.05 0.30 15 6 -0.04 0.02 0.02 -0.03 -0.06 0.10 0.02 -0.08 0.01 16 1 0.12 0.28 -0.11 0.01 0.12 -0.14 -0.08 -0.27 0.12 17 1 0.10 -0.09 0.01 -0.08 -0.49 0.08 -0.07 0.04 0.01 18 1 0.04 -0.22 0.04 0.04 -0.04 -0.14 -0.05 0.06 0.06 19 8 0.05 -0.02 -0.04 0.02 -0.03 -0.03 0.01 0.00 -0.01 20 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.02 0.01 -0.03 -0.08 -0.13 0.00 0.00 -0.11 22 8 0.00 0.06 -0.05 0.01 -0.05 0.10 0.00 -0.05 0.10 23 1 -0.01 0.05 -0.01 0.03 0.03 0.05 0.02 0.01 0.01 25 26 27 A A A Frequencies -- 959.4952 983.2565 1021.9785 Red. masses -- 1.6343 2.3263 1.9946 Frc consts -- 0.8865 1.3251 1.2274 IR Inten -- 2.7659 5.8099 4.0949 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.10 0.49 0.10 -0.02 0.13 -0.01 0.00 -0.04 2 6 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.00 0.01 -0.01 3 1 -0.04 0.18 -0.47 0.06 -0.01 0.19 0.00 -0.01 0.01 4 1 -0.05 0.23 -0.13 0.01 -0.01 -0.09 0.00 -0.01 0.01 5 6 -0.01 -0.09 0.04 -0.05 -0.09 -0.09 0.01 0.02 0.01 6 6 -0.04 0.04 0.02 0.15 0.04 0.05 -0.05 -0.07 0.00 7 1 -0.06 0.16 0.07 0.15 0.20 0.11 -0.18 0.09 0.06 8 6 -0.02 -0.01 -0.02 0.04 0.03 0.05 0.13 -0.06 0.00 9 1 -0.05 -0.01 -0.02 -0.09 0.04 0.07 0.63 -0.09 -0.19 10 1 -0.10 -0.01 -0.02 -0.02 0.04 0.06 0.15 0.05 0.05 11 6 0.05 0.00 -0.01 -0.05 -0.02 -0.04 -0.12 0.04 -0.02 12 1 -0.03 0.00 0.06 -0.16 -0.01 -0.03 0.26 -0.02 0.03 13 1 -0.09 0.02 0.01 -0.11 0.02 -0.01 -0.10 -0.19 -0.15 14 1 0.18 0.04 0.13 0.02 0.03 0.03 -0.38 -0.23 -0.19 15 6 0.00 0.11 0.03 -0.06 0.02 -0.12 0.01 -0.01 0.03 16 1 0.04 0.29 -0.21 0.12 0.07 0.15 -0.02 -0.01 -0.04 17 1 -0.03 -0.23 0.01 0.24 0.56 -0.10 -0.05 -0.11 0.02 18 1 0.08 0.14 -0.21 -0.05 -0.40 0.31 0.00 0.09 -0.06 19 8 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.02 -0.07 -0.01 0.04 -0.12 0.00 0.14 -0.05 22 8 0.00 -0.04 0.07 0.00 -0.06 0.11 0.00 -0.05 0.08 23 1 0.01 -0.04 -0.01 0.03 0.03 0.01 0.03 0.05 -0.05 28 29 30 A A A Frequencies -- 1032.2550 1081.6143 1138.1394 Red. masses -- 1.3402 2.4585 2.3917 Frc consts -- 0.8414 1.6946 1.8254 IR Inten -- 0.7181 4.2228 14.5638 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.03 -0.16 -0.07 0.01 -0.02 -0.06 0.04 0.15 2 6 0.12 0.01 -0.02 0.04 0.00 0.01 0.02 -0.05 -0.03 3 1 -0.22 -0.06 -0.32 -0.06 -0.02 -0.08 -0.05 0.05 -0.25 4 1 0.00 -0.03 0.57 0.00 0.01 0.21 -0.04 0.12 0.01 5 6 0.00 0.01 0.00 0.01 0.02 -0.04 -0.09 0.02 0.09 6 6 -0.04 -0.01 -0.02 -0.04 0.12 -0.01 -0.07 0.15 0.15 7 1 0.08 -0.02 -0.04 -0.44 0.16 0.07 0.14 0.27 0.18 8 6 -0.03 0.00 -0.03 0.19 0.05 0.10 0.06 -0.03 -0.12 9 1 -0.01 -0.01 -0.01 0.13 0.06 0.07 0.20 -0.05 -0.05 10 1 0.08 -0.04 -0.06 0.15 0.06 0.11 0.34 -0.09 -0.17 11 6 0.01 0.00 0.04 -0.09 -0.06 -0.15 -0.04 0.01 0.05 12 1 0.05 0.01 -0.04 -0.39 -0.04 0.00 0.13 0.01 -0.10 13 1 0.15 0.02 0.03 -0.47 0.01 -0.07 0.22 -0.03 0.00 14 1 -0.07 0.00 -0.07 0.21 0.07 0.17 -0.22 -0.03 -0.16 15 6 -0.09 0.00 0.00 -0.04 -0.01 0.04 0.05 -0.02 -0.08 16 1 0.16 0.30 -0.05 0.04 0.14 -0.08 -0.05 -0.28 0.19 17 1 0.19 0.03 -0.01 0.03 -0.17 0.03 -0.05 0.36 -0.06 18 1 0.02 -0.41 0.13 0.02 -0.12 -0.03 -0.09 0.11 0.16 19 8 -0.01 0.00 0.02 -0.01 0.00 0.01 0.04 -0.02 -0.01 20 8 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 21 8 0.01 0.02 0.00 0.00 -0.11 0.04 0.00 -0.12 0.00 22 8 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 0.02 -0.03 23 1 0.01 0.01 -0.01 -0.02 -0.06 0.06 -0.02 -0.04 0.05 31 32 33 A A A Frequencies -- 1153.1623 1188.5545 1241.9072 Red. masses -- 2.1475 2.3864 2.4606 Frc consts -- 1.6826 1.9863 2.2360 IR Inten -- 9.5147 12.4724 5.3726 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.11 0.18 -0.08 -0.21 0.11 0.03 0.42 2 6 -0.01 -0.02 0.02 -0.08 0.08 0.02 -0.02 -0.11 0.04 3 1 0.03 0.04 -0.02 0.11 -0.05 0.40 0.13 0.17 -0.14 4 1 0.00 0.04 -0.08 0.04 -0.19 -0.20 -0.06 0.23 -0.12 5 6 0.04 0.03 -0.03 0.16 -0.15 -0.08 0.08 0.25 -0.11 6 6 0.10 0.15 -0.08 -0.07 0.07 0.11 0.05 -0.05 0.07 7 1 -0.12 0.25 0.00 -0.15 0.16 0.16 -0.49 -0.19 0.07 8 6 -0.07 -0.16 0.02 0.00 0.01 -0.12 0.01 0.04 -0.08 9 1 0.04 -0.10 -0.38 0.08 -0.03 0.03 -0.03 0.01 0.15 10 1 -0.30 0.24 0.23 0.15 -0.13 -0.20 -0.10 -0.08 -0.13 11 6 0.02 0.12 0.01 -0.01 -0.01 0.06 -0.01 -0.03 0.05 12 1 0.44 0.02 0.22 0.05 0.01 -0.12 -0.04 0.00 -0.12 13 1 -0.12 -0.20 -0.13 0.25 0.03 0.05 0.18 0.05 0.06 14 1 -0.13 -0.22 0.02 -0.12 0.04 -0.11 -0.08 0.07 -0.10 15 6 -0.05 -0.02 0.00 -0.07 0.05 0.05 -0.04 -0.07 0.02 16 1 0.05 0.09 0.01 0.10 0.35 -0.16 -0.01 -0.10 0.08 17 1 0.08 -0.03 0.00 0.14 -0.20 0.03 0.03 -0.16 0.02 18 1 0.00 -0.21 0.05 0.08 -0.16 -0.12 0.00 -0.28 0.11 19 8 -0.02 0.00 0.01 -0.02 0.05 -0.01 -0.03 0.03 0.02 20 8 0.00 -0.01 0.00 0.00 -0.03 0.02 0.02 -0.05 0.01 21 8 -0.02 -0.07 0.06 0.00 -0.04 0.00 -0.01 0.00 -0.03 22 8 0.00 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.01 23 1 -0.01 -0.04 0.06 -0.01 -0.04 0.08 0.00 0.01 -0.03 34 35 36 A A A Frequencies -- 1260.0813 1284.4498 1314.2960 Red. masses -- 2.8775 7.0730 1.3721 Frc consts -- 2.6919 6.8753 1.3964 IR Inten -- 2.3414 3.8721 2.1056 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.05 0.02 -0.05 0.01 0.00 0.06 0.00 0.07 2 6 -0.09 -0.04 -0.06 0.01 -0.01 0.00 -0.01 -0.01 0.01 3 1 0.15 0.16 -0.06 -0.04 -0.01 -0.05 0.06 0.03 0.04 4 1 -0.04 0.09 -0.40 -0.01 0.03 0.03 -0.02 0.01 0.05 5 6 0.22 0.06 0.23 -0.07 0.01 0.00 0.02 0.03 -0.08 6 6 -0.15 -0.02 -0.07 -0.05 0.02 0.02 -0.05 0.00 0.08 7 1 0.19 -0.08 -0.13 0.60 -0.09 -0.10 0.25 -0.33 -0.08 8 6 -0.01 0.01 0.06 -0.01 -0.03 0.05 0.00 -0.04 0.03 9 1 0.14 0.01 -0.04 -0.04 -0.01 -0.08 -0.45 0.02 -0.08 10 1 0.14 0.00 0.04 0.27 0.05 0.08 0.64 0.00 0.00 11 6 0.02 -0.01 -0.05 0.00 0.03 -0.05 0.00 0.07 -0.05 12 1 -0.09 -0.01 0.06 0.04 0.00 0.11 0.15 0.02 0.17 13 1 -0.14 0.03 -0.01 -0.13 -0.04 -0.06 -0.16 -0.11 -0.12 14 1 0.14 0.01 0.09 0.07 -0.07 0.09 0.03 -0.14 0.10 15 6 -0.09 -0.03 -0.09 0.05 -0.02 -0.01 -0.01 0.00 0.02 16 1 0.20 0.11 0.23 -0.08 -0.20 0.03 -0.04 -0.01 -0.03 17 1 0.27 0.30 -0.08 -0.09 0.01 -0.01 0.01 -0.10 0.02 18 1 -0.09 -0.28 0.23 0.00 0.07 0.01 0.04 -0.07 -0.04 19 8 0.00 -0.01 -0.02 -0.06 0.42 -0.16 0.00 -0.04 0.02 20 8 0.00 0.00 0.00 0.06 -0.40 0.16 0.00 0.03 -0.02 21 8 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 37 38 39 A A A Frequencies -- 1337.6164 1400.3827 1401.1806 Red. masses -- 1.3541 1.3140 1.3914 Frc consts -- 1.4275 1.5183 1.6095 IR Inten -- 4.0896 2.2250 2.5943 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 0.12 0.07 0.05 0.18 0.03 0.03 0.09 2 6 -0.01 -0.02 0.01 -0.02 -0.01 -0.03 -0.01 0.00 -0.02 3 1 0.08 0.02 0.07 0.13 -0.01 0.16 0.06 -0.01 0.08 4 1 -0.03 0.04 0.08 -0.05 0.03 0.16 -0.03 0.01 0.11 5 6 0.00 0.04 -0.11 0.01 0.04 -0.05 -0.01 0.01 0.00 6 6 -0.04 0.05 0.02 -0.08 -0.07 -0.03 0.06 -0.08 -0.04 7 1 0.59 -0.09 -0.12 0.46 0.57 0.15 -0.18 0.60 0.26 8 6 -0.08 0.01 0.03 0.09 0.00 -0.01 -0.13 0.03 0.01 9 1 0.69 -0.07 -0.05 -0.32 0.03 0.05 0.20 0.00 -0.05 10 1 -0.07 0.04 0.05 -0.27 0.01 0.02 0.60 -0.11 -0.11 11 6 0.01 -0.05 -0.02 0.02 0.02 0.03 0.02 0.00 -0.03 12 1 -0.09 -0.04 0.01 -0.11 0.05 -0.11 0.01 -0.02 0.13 13 1 0.06 0.12 0.07 -0.09 -0.11 -0.03 -0.05 0.10 0.03 14 1 0.14 0.09 0.07 -0.13 -0.07 -0.10 0.10 0.02 0.05 15 6 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.00 0.01 0.00 16 1 -0.03 0.01 -0.07 -0.06 -0.07 0.02 -0.02 -0.04 0.04 17 1 -0.02 -0.05 0.03 0.05 -0.07 0.00 -0.01 -0.05 0.00 18 1 0.02 -0.01 -0.06 0.05 -0.08 -0.06 0.01 -0.02 0.02 19 8 0.00 -0.03 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 20 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 0.01 0.00 0.03 0.00 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 -0.01 0.00 0.00 0.01 -0.07 0.00 0.00 -0.02 40 41 42 A A A Frequencies -- 1419.0034 1424.6916 1436.0344 Red. masses -- 1.3126 1.2628 1.2237 Frc consts -- 1.5573 1.5102 1.4868 IR Inten -- 24.5570 1.9780 20.8568 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.12 -0.24 -0.01 -0.02 -0.04 0.04 0.15 0.33 2 6 0.01 -0.01 0.08 0.00 0.00 0.02 -0.01 0.00 -0.10 3 1 -0.11 0.12 -0.27 -0.02 0.02 -0.05 0.24 -0.11 0.37 4 1 0.06 0.04 -0.28 0.01 0.00 -0.06 -0.12 0.05 0.40 5 6 0.00 0.04 -0.04 0.00 0.01 -0.01 0.00 0.00 0.02 6 6 0.00 -0.02 0.00 -0.02 -0.03 -0.01 0.01 0.01 0.00 7 1 0.09 0.18 0.07 0.08 0.16 0.04 -0.12 -0.12 -0.03 8 6 -0.01 0.01 0.00 0.04 0.00 0.00 0.01 -0.01 0.00 9 1 -0.06 0.01 -0.03 -0.14 0.02 0.05 -0.05 0.00 0.02 10 1 0.07 -0.05 -0.03 -0.08 0.02 0.02 -0.03 0.02 0.01 11 6 0.02 0.01 0.01 -0.13 -0.02 -0.05 -0.01 0.00 0.00 12 1 -0.09 0.03 -0.02 0.53 -0.13 0.15 0.06 -0.01 0.01 13 1 -0.09 -0.04 -0.01 0.50 0.17 0.00 0.05 0.01 -0.01 14 1 -0.06 -0.05 -0.05 0.33 0.20 0.37 0.02 0.02 0.03 15 6 -0.01 -0.11 0.05 0.00 -0.01 0.01 -0.01 -0.08 0.02 16 1 0.20 0.34 -0.29 0.01 0.02 -0.02 0.20 0.27 -0.16 17 1 0.02 0.44 0.05 0.03 0.03 0.01 0.00 0.32 0.03 18 1 -0.09 0.35 -0.21 0.01 0.02 -0.05 -0.11 0.30 -0.08 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 22 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 23 1 0.01 0.06 -0.09 0.01 0.05 -0.09 -0.03 -0.15 0.24 43 44 45 A A A Frequencies -- 1447.0166 1482.1810 1490.2703 Red. masses -- 1.1310 1.0692 1.0495 Frc consts -- 1.3952 1.3839 1.3733 IR Inten -- 57.9877 0.6952 0.5315 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 0.08 0.00 -0.10 -0.21 -0.42 0.08 -0.02 2 6 -0.01 0.00 -0.03 -0.01 -0.02 0.00 0.03 -0.01 0.01 3 1 0.10 -0.02 0.13 0.22 0.20 -0.01 -0.01 -0.15 0.17 4 1 -0.04 0.02 0.14 -0.08 0.22 0.10 -0.02 0.30 -0.17 5 6 0.00 -0.02 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 6 6 0.01 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.08 -0.10 -0.02 -0.05 0.02 0.00 0.00 -0.01 0.00 8 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.05 -0.01 -0.01 -0.02 9 1 0.03 -0.01 0.04 0.06 -0.10 0.48 0.03 -0.04 0.17 10 1 0.00 0.04 0.02 0.11 0.46 0.19 0.06 0.16 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 0.01 -0.02 -0.02 0.02 -0.08 -0.04 0.01 -0.01 13 1 -0.02 -0.02 0.00 0.01 -0.08 -0.05 0.02 -0.04 -0.03 14 1 -0.01 0.00 -0.01 0.04 -0.01 0.04 0.01 -0.05 0.03 15 6 0.00 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 0.00 16 1 0.04 0.05 -0.03 -0.22 -0.10 -0.25 0.13 -0.05 0.39 17 1 -0.01 0.05 0.00 -0.07 0.21 0.02 0.50 -0.15 -0.02 18 1 -0.02 0.04 0.00 0.14 -0.22 -0.12 -0.01 0.22 -0.27 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 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.08 0.47 -0.82 0.00 -0.02 0.06 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1498.3287 1505.2151 1508.7543 Red. masses -- 1.0517 1.0446 1.0556 Frc consts -- 1.3911 1.3945 1.4157 IR Inten -- 4.3596 7.4071 5.7230 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.01 0.12 0.11 -0.02 0.00 0.09 -0.19 -0.37 2 6 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.02 3 1 -0.18 -0.05 -0.12 -0.02 0.03 -0.06 0.41 0.39 -0.05 4 1 0.08 -0.33 0.00 0.01 -0.10 0.03 -0.14 0.32 0.24 5 6 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.04 0.05 0.01 0.05 0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 0.00 0.01 0.01 9 1 0.05 -0.07 0.35 -0.06 -0.05 0.16 -0.02 0.03 -0.12 10 1 0.08 0.32 0.13 0.06 0.18 0.09 -0.05 -0.12 -0.05 11 6 0.00 0.02 0.00 0.01 -0.04 0.01 0.00 0.00 0.01 12 1 -0.12 0.04 -0.12 0.38 -0.07 0.01 0.00 0.01 -0.04 13 1 0.13 -0.20 -0.12 -0.43 0.27 0.20 0.03 -0.04 -0.02 14 1 0.07 -0.15 0.17 -0.06 0.50 -0.37 0.01 0.00 0.03 15 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.01 -0.02 16 1 0.26 0.17 0.18 0.10 0.05 0.11 0.20 0.10 0.21 17 1 -0.12 -0.22 -0.02 0.04 -0.08 -0.01 -0.05 -0.24 -0.02 18 1 -0.19 0.21 0.29 -0.06 0.11 0.04 -0.14 0.19 0.22 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 49 50 51 A A A Frequencies -- 1512.3408 1518.2934 3051.8549 Red. masses -- 1.0523 1.0554 1.0382 Frc consts -- 1.4180 1.4334 5.6973 IR Inten -- 6.9143 11.9401 28.3089 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.02 -0.02 0.47 -0.10 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 0.02 0.04 -0.03 0.03 0.20 -0.21 0.00 0.00 0.00 4 1 -0.01 -0.02 0.04 0.01 -0.33 0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.05 -0.06 -0.01 -0.01 0.02 -0.06 8 6 0.02 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.04 -0.02 0.12 0.04 0.01 -0.05 0.00 0.06 0.01 10 1 -0.07 0.10 0.03 -0.02 -0.05 -0.02 0.00 0.00 -0.01 11 6 0.01 0.00 -0.05 0.00 0.00 0.00 -0.04 0.01 -0.03 12 1 -0.21 -0.07 0.66 -0.03 0.01 -0.04 0.05 0.44 0.05 13 1 0.15 0.47 0.20 0.04 -0.05 -0.03 0.06 -0.33 0.64 14 1 -0.23 -0.35 -0.12 0.02 -0.03 0.04 0.37 -0.17 -0.32 15 6 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 16 1 0.03 0.02 0.03 -0.08 -0.16 0.17 0.01 -0.01 0.00 17 1 0.00 -0.02 0.00 0.47 0.08 0.00 0.00 0.00 0.01 18 1 -0.02 0.03 0.02 0.11 0.06 -0.43 -0.01 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 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3055.7123 3063.3751 3067.9653 Red. masses -- 1.0823 1.0429 1.0573 Frc consts -- 5.9541 5.7662 5.8632 IR Inten -- 10.8756 7.4753 21.1684 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.02 0.07 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.01 0.02 0.01 -0.03 0.03 0.02 0.08 -0.09 -0.06 4 1 0.03 0.01 0.01 0.07 0.02 0.01 -0.14 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.11 -0.35 0.90 0.02 -0.06 0.15 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 -0.03 -0.02 -0.01 -0.05 -0.04 9 1 0.00 -0.01 0.00 0.04 0.40 0.06 0.08 0.75 0.10 10 1 -0.01 0.06 -0.12 0.01 -0.08 0.15 0.02 -0.20 0.37 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.00 0.03 0.00 -0.01 -0.04 0.00 -0.01 -0.07 -0.01 13 1 0.01 -0.03 0.05 0.00 0.01 -0.02 0.00 0.02 -0.04 14 1 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.03 15 6 0.00 -0.01 0.01 0.01 0.04 -0.02 -0.01 -0.02 0.01 16 1 -0.06 0.05 0.03 0.34 -0.29 -0.17 -0.14 0.12 0.07 17 1 0.00 0.00 -0.12 0.01 -0.01 0.52 -0.01 0.00 -0.28 18 1 0.07 0.02 0.03 -0.46 -0.16 -0.17 0.24 0.09 0.09 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 -- 3075.1986 3111.4605 3127.9461 Red. masses -- 1.0403 1.0983 1.1002 Frc consts -- 5.7965 6.2649 6.3420 IR Inten -- 16.7107 4.4466 30.9213 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.33 0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 -0.34 0.37 0.26 0.01 -0.01 -0.01 0.03 -0.03 -0.03 4 1 0.67 0.16 0.13 0.03 0.01 0.01 0.05 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.01 0.02 -0.05 0.01 -0.03 0.08 0.01 -0.03 0.07 8 6 0.00 -0.01 -0.01 0.00 0.05 -0.04 0.00 0.04 -0.04 9 1 0.01 0.13 0.02 -0.04 -0.34 -0.06 -0.03 -0.23 -0.04 10 1 0.00 -0.03 0.06 0.04 -0.28 0.57 0.04 -0.25 0.52 11 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.03 0.00 -0.06 12 1 0.00 -0.01 0.00 0.03 0.31 0.06 0.00 -0.01 -0.02 13 1 0.00 0.00 0.00 -0.04 0.20 -0.39 0.05 -0.22 0.41 14 1 0.01 0.00 -0.01 0.30 -0.15 -0.24 -0.44 0.20 0.36 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.05 0.05 0.03 -0.02 0.02 0.01 -0.03 0.03 0.01 17 1 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.00 18 1 0.09 0.03 0.03 -0.03 -0.01 -0.01 -0.05 -0.02 -0.02 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 -- 3142.6055 3143.7865 3144.5299 Red. masses -- 1.1025 1.1027 1.1024 Frc consts -- 6.4150 6.4210 6.4224 IR Inten -- 8.6869 13.8971 16.0122 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.06 -0.02 -0.01 0.00 0.00 0.00 -0.06 0.02 0.01 3 1 -0.30 0.35 0.25 0.01 -0.01 -0.01 0.29 -0.34 -0.24 4 1 -0.41 -0.10 -0.08 0.01 0.00 0.00 0.41 0.10 0.09 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 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 9 1 0.00 0.03 0.00 0.02 0.15 0.02 0.01 0.09 0.01 10 1 0.00 -0.01 0.02 -0.01 0.07 -0.15 -0.01 0.05 -0.09 11 6 0.01 -0.03 -0.01 0.02 -0.07 -0.01 0.01 -0.03 0.00 12 1 0.04 0.29 0.04 0.09 0.70 0.10 0.04 0.29 0.04 13 1 0.00 0.02 -0.05 -0.01 0.07 -0.17 -0.01 0.03 -0.08 14 1 -0.13 0.06 0.11 -0.27 0.11 0.22 -0.11 0.05 0.09 15 6 -0.05 0.00 -0.03 0.02 0.01 0.04 -0.02 -0.02 -0.05 16 1 0.13 -0.12 -0.08 0.07 -0.05 -0.02 -0.11 0.09 0.04 17 1 0.00 -0.01 0.33 0.00 0.01 -0.39 0.01 -0.02 0.49 18 1 0.46 0.17 0.16 -0.29 -0.10 -0.10 0.34 0.12 0.11 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 -- 3151.5599 3190.7778 3731.5819 Red. masses -- 1.1015 1.0987 1.0670 Frc consts -- 6.4460 6.5907 8.7539 IR Inten -- 18.5205 4.8503 86.0347 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.19 0.85 -0.33 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 -0.02 -0.09 0.01 0.00 0.00 0.00 3 1 0.13 -0.15 -0.11 -0.16 0.16 0.12 0.00 0.00 0.00 4 1 0.17 0.04 0.04 0.24 0.04 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.08 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.57 -0.50 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 0.12 0.12 0.01 0.00 0.00 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 -0.97 0.23 -0.02 ------------------- - 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 -- 1023.026771613.406662091.29086 X 0.99979 0.01060 0.01743 Y -0.01039 0.99988 -0.01175 Z -0.01755 0.01157 0.99978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08466 0.05368 0.04142 Rotational constants (GHZ): 1.76412 1.11859 0.86298 Zero-point vibrational energy 511304.2 (Joules/Mol) 122.20463 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.15 141.55 232.96 269.96 283.17 (Kelvin) 293.13 323.76 338.10 407.21 418.36 450.20 476.70 526.53 539.82 628.67 732.21 781.24 849.20 928.67 1099.81 1168.19 1237.19 1329.00 1374.24 1380.50 1414.69 1470.40 1485.18 1556.20 1637.53 1659.14 1710.06 1786.83 1812.97 1848.03 1890.98 1924.53 2014.84 2015.98 2041.63 2049.81 2066.13 2081.93 2132.53 2144.16 2155.76 2165.67 2170.76 2175.92 2184.48 4390.93 4396.48 4407.51 4414.11 4424.52 4476.69 4500.41 4521.50 4523.20 4524.27 4534.39 4590.81 5368.91 Zero-point correction= 0.194745 (Hartree/Particle) Thermal correction to Energy= 0.206466 Thermal correction to Enthalpy= 0.207410 Thermal correction to Gibbs Free Energy= 0.157746 Sum of electronic and zero-point Energies= -536.987353 Sum of electronic and thermal Energies= -536.975632 Sum of electronic and thermal Enthalpies= -536.974688 Sum of electronic and thermal Free Energies= -537.024353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.560 43.577 104.528 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.625 Vibrational 127.782 37.615 32.618 Vibration 1 0.599 1.964 3.960 Vibration 2 0.604 1.950 3.486 Vibration 3 0.622 1.889 2.527 Vibration 4 0.632 1.857 2.251 Vibration 5 0.636 1.844 2.163 Vibration 6 0.639 1.835 2.099 Vibration 7 0.650 1.803 1.918 Vibration 8 0.655 1.787 1.841 Vibration 9 0.682 1.705 1.515 Vibration 10 0.687 1.691 1.469 Vibration 11 0.701 1.649 1.347 Vibration 12 0.714 1.613 1.254 Vibration 13 0.739 1.542 1.097 Vibration 14 0.746 1.523 1.058 Vibration 15 0.797 1.390 0.836 Vibration 16 0.864 1.230 0.636 Vibration 17 0.898 1.155 0.559 Vibration 18 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.276777D-72 -72.557870 -167.070669 Total V=0 0.104385D+18 17.018640 39.186866 Vib (Bot) 0.290831D-86 -86.536359 -199.257330 Vib (Bot) 1 0.266702D+01 0.426026 0.980961 Vib (Bot) 2 0.208667D+01 0.319453 0.735567 Vib (Bot) 3 0.124784D+01 0.096159 0.221414 Vib (Bot) 4 0.106757D+01 0.028395 0.065381 Vib (Bot) 5 0.101434D+01 0.006185 0.014242 Vib (Bot) 6 0.977289D+00 -0.009977 -0.022973 Vib (Bot) 7 0.877149D+00 -0.056926 -0.131078 Vib (Bot) 8 0.836313D+00 -0.077631 -0.178753 Vib (Bot) 9 0.678223D+00 -0.168627 -0.388279 Vib (Bot) 10 0.657392D+00 -0.182175 -0.419474 Vib (Bot) 11 0.603290D+00 -0.219474 -0.505358 Vib (Bot) 12 0.563479D+00 -0.249122 -0.573626 Vib (Bot) 13 0.498858D+00 -0.302023 -0.695434 Vib (Bot) 14 0.483517D+00 -0.315588 -0.726669 Vib (Bot) 15 0.396592D+00 -0.401656 -0.924848 Vib (Bot) 16 0.320387D+00 -0.494324 -1.138224 Vib (Bot) 17 0.290956D+00 -0.536172 -1.234582 Vib (Bot) 18 0.255530D+00 -0.592558 -1.364415 Vib (V=0) 0.109686D+04 3.040150 7.000205 Vib (V=0) 1 0.321348D+01 0.506976 1.167355 Vib (V=0) 2 0.264573D+01 0.422546 0.972949 Vib (V=0) 3 0.184429D+01 0.265828 0.612092 Vib (V=0) 4 0.167885D+01 0.225013 0.518111 Vib (V=0) 5 0.163088D+01 0.212423 0.489121 Vib (V=0) 6 0.159777D+01 0.203514 0.468607 Vib (V=0) 7 0.150965D+01 0.178876 0.411877 Vib (V=0) 8 0.147438D+01 0.168610 0.388239 Vib (V=0) 9 0.134261D+01 0.127949 0.294613 Vib (V=0) 10 0.132593D+01 0.122521 0.282116 Vib (V=0) 11 0.128356D+01 0.108415 0.249634 Vib (V=0) 12 0.125333D+01 0.098066 0.225805 Vib (V=0) 13 0.120630D+01 0.081455 0.187558 Vib (V=0) 14 0.119555D+01 0.077567 0.178606 Vib (V=0) 15 0.113819D+01 0.056214 0.129438 Vib (V=0) 16 0.109384D+01 0.038955 0.089696 Vib (V=0) 17 0.107849D+01 0.032818 0.075566 Vib (V=0) 18 0.106151D+01 0.025925 0.059694 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.665073D+06 5.822869 13.407651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001744 0.000002405 -0.000000270 2 6 -0.000000159 -0.000001751 0.000012455 3 1 0.000003676 0.000001916 0.000003951 4 1 -0.000001042 -0.000002309 -0.000002311 5 6 0.000020280 -0.000019300 -0.000010184 6 6 -0.000013327 -0.000012550 0.000028425 7 1 -0.000005295 0.000001407 0.000001645 8 6 0.000004312 0.000017452 0.000001513 9 1 -0.000002007 0.000004685 0.000001233 10 1 -0.000000963 0.000005961 -0.000008043 11 6 -0.000007570 -0.000000665 -0.000004817 12 1 -0.000002008 0.000000995 0.000000142 13 1 -0.000002031 -0.000000034 -0.000001569 14 1 0.000003975 0.000002152 0.000000480 15 6 0.000010334 -0.000003272 0.000004360 16 1 -0.000003668 -0.000002524 -0.000001486 17 1 0.000000551 -0.000004891 -0.000002846 18 1 0.000000268 0.000003132 0.000001184 19 8 -0.000004915 0.000022928 -0.000017497 20 8 -0.000014241 0.000006140 0.000014157 21 8 0.000014728 -0.000002777 -0.000032072 22 8 0.000010843 -0.000026302 0.000026116 23 1 -0.000013483 0.000007202 -0.000014566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032072 RMS 0.000010448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050714 RMS 0.000009373 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 --- 0.00169 0.00186 0.00253 0.00346 0.00926 Eigenvalues --- 0.01139 0.01890 0.03584 0.03824 0.03918 Eigenvalues --- 0.04113 0.04383 0.04435 0.04486 0.04542 Eigenvalues --- 0.04608 0.04675 0.04717 0.06002 0.06757 Eigenvalues --- 0.07201 0.07517 0.08400 0.10856 0.12290 Eigenvalues --- 0.12320 0.12688 0.14098 0.14237 0.14511 Eigenvalues --- 0.14807 0.15642 0.16099 0.18117 0.18994 Eigenvalues --- 0.19328 0.20457 0.21387 0.22206 0.24267 Eigenvalues --- 0.28752 0.28865 0.29360 0.31231 0.31890 Eigenvalues --- 0.32805 0.33342 0.33630 0.33835 0.34267 Eigenvalues --- 0.34305 0.34358 0.34521 0.34614 0.34789 Eigenvalues --- 0.34937 0.35054 0.35653 0.37446 0.46673 Eigenvalues --- 0.48672 0.50683 0.55025 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038819 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04927 0.00000 0.00000 -0.00001 -0.00001 2.04926 R2 2.05744 0.00000 0.00000 0.00001 0.00001 2.05744 R3 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05869 R4 2.87208 0.00001 0.00000 0.00005 0.00005 2.87213 R5 2.93933 0.00001 0.00000 0.00005 0.00005 2.93938 R6 2.87575 -0.00001 0.00000 0.00000 0.00000 2.87575 R7 2.78478 -0.00003 0.00000 -0.00011 -0.00011 2.78467 R8 2.06776 0.00000 0.00000 0.00001 0.00001 2.06777 R9 2.88277 0.00001 0.00000 -0.00001 -0.00001 2.88276 R10 2.67114 0.00002 0.00000 0.00001 0.00001 2.67115 R11 2.06296 0.00000 0.00000 0.00001 0.00001 2.06296 R12 2.05888 -0.00001 0.00000 -0.00002 -0.00002 2.05886 R13 2.87663 0.00001 0.00000 0.00004 0.00004 2.87667 R14 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R15 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R16 2.05852 0.00000 0.00000 -0.00001 -0.00001 2.05851 R17 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R18 2.05838 0.00000 0.00000 0.00001 0.00001 2.05840 R19 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R20 2.45148 0.00000 0.00000 0.00001 0.00001 2.45149 R21 2.69062 0.00002 0.00000 0.00010 0.00010 2.69073 R22 1.82985 -0.00001 0.00000 -0.00003 -0.00003 1.82982 A1 1.88711 0.00000 0.00000 0.00003 0.00003 1.88714 A2 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A3 1.96660 0.00000 0.00000 0.00002 0.00002 1.96661 A4 1.88745 0.00000 0.00000 -0.00002 -0.00002 1.88743 A5 1.90386 0.00001 0.00000 0.00001 0.00001 1.90387 A6 1.91134 0.00000 0.00000 -0.00004 -0.00004 1.91130 A7 2.01829 0.00001 0.00000 -0.00001 -0.00001 2.01828 A8 1.93575 0.00000 0.00000 0.00002 0.00002 1.93577 A9 1.91259 0.00000 0.00000 0.00006 0.00006 1.91265 A10 1.91493 0.00000 0.00000 -0.00002 -0.00002 1.91491 A11 1.88510 0.00000 0.00000 -0.00002 -0.00002 1.88508 A12 1.78160 0.00000 0.00000 -0.00003 -0.00003 1.78158 A13 1.86186 0.00001 0.00000 -0.00004 -0.00004 1.86182 A14 1.97377 0.00000 0.00000 0.00004 0.00004 1.97381 A15 1.99642 -0.00001 0.00000 -0.00001 -0.00001 1.99641 A16 1.90524 -0.00001 0.00000 -0.00014 -0.00014 1.90510 A17 1.75024 -0.00001 0.00000 -0.00006 -0.00006 1.75019 A18 1.95799 0.00003 0.00000 0.00019 0.00018 1.95817 A19 1.90146 0.00000 0.00000 -0.00002 -0.00002 1.90144 A20 1.89615 0.00000 0.00000 0.00006 0.00006 1.89621 A21 1.95888 0.00000 0.00000 0.00000 0.00000 1.95888 A22 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A23 1.91823 0.00000 0.00000 -0.00002 -0.00002 1.91821 A24 1.91919 0.00000 0.00000 -0.00001 -0.00001 1.91918 A25 1.93253 0.00000 0.00000 0.00002 0.00002 1.93255 A26 1.94046 0.00000 0.00000 0.00002 0.00002 1.94048 A27 1.93189 -0.00001 0.00000 -0.00005 -0.00005 1.93184 A28 1.88444 0.00000 0.00000 -0.00001 -0.00001 1.88443 A29 1.88885 0.00000 0.00000 0.00001 0.00001 1.88886 A30 1.88379 0.00000 0.00000 0.00000 0.00000 1.88380 A31 1.92406 0.00000 0.00000 0.00000 0.00000 1.92407 A32 1.93301 -0.00001 0.00000 -0.00011 -0.00011 1.93290 A33 1.92551 0.00001 0.00000 0.00008 0.00008 1.92560 A34 1.89429 0.00000 0.00000 -0.00002 -0.00002 1.89427 A35 1.88976 0.00000 0.00000 0.00002 0.00002 1.88978 A36 1.89624 0.00000 0.00000 0.00002 0.00002 1.89626 A37 2.00218 -0.00005 0.00000 -0.00012 -0.00012 2.00206 A38 1.93071 0.00003 0.00000 0.00002 0.00002 1.93073 A39 1.74214 -0.00003 0.00000 -0.00012 -0.00012 1.74202 D1 0.89372 0.00000 0.00000 -0.00057 -0.00057 0.89315 D2 3.08816 0.00000 0.00000 -0.00059 -0.00059 3.08756 D3 -1.24126 0.00000 0.00000 -0.00058 -0.00058 -1.24184 D4 -1.20217 0.00000 0.00000 -0.00063 -0.00063 -1.20280 D5 0.99227 0.00000 0.00000 -0.00065 -0.00065 0.99162 D6 2.94604 0.00000 0.00000 -0.00064 -0.00064 2.94540 D7 3.01849 0.00000 0.00000 -0.00059 -0.00059 3.01790 D8 -1.07025 0.00000 0.00000 -0.00061 -0.00061 -1.07087 D9 0.88351 0.00000 0.00000 -0.00060 -0.00060 0.88291 D10 2.88009 0.00000 0.00000 -0.00004 -0.00004 2.88005 D11 0.78546 0.00001 0.00000 0.00014 0.00014 0.78561 D12 -1.48497 -0.00001 0.00000 -0.00014 -0.00014 -1.48511 D13 0.67506 0.00000 0.00000 -0.00004 -0.00004 0.67502 D14 -1.41957 0.00001 0.00000 0.00014 0.00014 -1.41943 D15 2.59318 -0.00002 0.00000 -0.00015 -0.00015 2.59304 D16 -1.25356 0.00000 0.00000 0.00001 0.00001 -1.25355 D17 2.93499 0.00001 0.00000 0.00020 0.00020 2.93519 D18 0.66456 -0.00001 0.00000 -0.00009 -0.00009 0.66447 D19 -1.20563 -0.00001 0.00000 -0.00092 -0.00092 -1.20655 D20 2.98081 0.00000 0.00000 -0.00083 -0.00083 2.97999 D21 0.88068 0.00000 0.00000 -0.00084 -0.00084 0.87984 D22 1.04543 0.00000 0.00000 -0.00093 -0.00093 1.04450 D23 -1.05131 0.00000 0.00000 -0.00084 -0.00084 -1.05216 D24 3.13174 0.00000 0.00000 -0.00085 -0.00085 3.13089 D25 3.04147 0.00000 0.00000 -0.00098 -0.00098 3.04048 D26 0.94472 0.00000 0.00000 -0.00089 -0.00089 0.94383 D27 -1.15541 0.00000 0.00000 -0.00090 -0.00090 -1.15631 D28 0.85063 0.00000 0.00000 -0.00023 -0.00023 0.85039 D29 -1.36190 0.00000 0.00000 -0.00024 -0.00024 -1.36214 D30 2.90338 0.00000 0.00000 -0.00019 -0.00019 2.90319 D31 0.83641 0.00000 0.00000 0.00015 0.00015 0.83656 D32 -1.19223 0.00000 0.00000 0.00015 0.00015 -1.19209 D33 2.96492 0.00000 0.00000 0.00011 0.00011 2.96503 D34 -1.23322 0.00000 0.00000 0.00028 0.00028 -1.23294 D35 3.02132 0.00000 0.00000 0.00027 0.00027 3.02160 D36 0.89528 0.00000 0.00000 0.00024 0.00024 0.89552 D37 3.12611 0.00000 0.00000 0.00034 0.00034 3.12645 D38 1.09747 0.00000 0.00000 0.00033 0.00033 1.09780 D39 -1.02856 0.00000 0.00000 0.00030 0.00030 -1.02827 D40 1.21857 0.00000 0.00000 0.00004 0.00004 1.21861 D41 -3.07961 -0.00001 0.00000 -0.00005 -0.00005 -3.07966 D42 -1.05962 -0.00001 0.00000 -0.00017 -0.00017 -1.05979 D43 1.03768 0.00000 0.00000 0.00033 0.00033 1.03801 D44 -1.05717 0.00000 0.00000 0.00031 0.00031 -1.05685 D45 3.13242 0.00000 0.00000 0.00033 0.00033 3.13275 D46 -3.12658 0.00000 0.00000 0.00029 0.00029 -3.12629 D47 1.06175 0.00000 0.00000 0.00027 0.00027 1.06203 D48 -1.03184 0.00000 0.00000 0.00029 0.00029 -1.03156 D49 -1.07515 0.00000 0.00000 0.00025 0.00025 -1.07490 D50 3.11318 0.00000 0.00000 0.00024 0.00024 3.11342 D51 1.01959 0.00000 0.00000 0.00025 0.00025 1.01984 D52 -1.67216 -0.00001 0.00000 0.00001 0.00001 -1.67215 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-3.237357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5554 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4736 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5255 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4135 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5222 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0884 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2973 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4238 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1234 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1931 -DE/DX = 0.0 ! ! A3 A(1,2,5) 112.6777 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1427 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.0831 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5118 -DE/DX = 0.0 ! ! A7 A(2,5,6) 115.6396 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.9101 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5832 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.7175 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0084 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.0783 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.6769 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.0889 -DE/DX = 0.0 ! ! A15 A(5,6,21) 114.3865 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1623 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.2816 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.1844 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.9456 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.6413 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2357 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9992 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.9066 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9616 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.7258 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.1803 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.6889 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9707 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.223 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9333 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2408 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7532 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3239 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5346 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2751 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6463 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.7165 -DE/DX = -0.0001 ! ! A38 A(6,21,22) 110.6213 -DE/DX = 0.0 ! ! A39 A(21,22,23) 99.8174 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.2063 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 176.9384 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -71.1191 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.879 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 56.8531 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 168.7955 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.9468 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3211 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 50.6214 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 165.0173 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 45.0036 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -85.0825 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 38.6783 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -81.3354 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) 148.5785 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -71.8237 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 168.1626 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 38.0765 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -69.0775 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 170.7879 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.4593 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 59.8988 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.2359 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.4355 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2632 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.1285 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.2001 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 48.7372 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -78.0312 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 166.3516 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 47.9227 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -68.3098 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 169.8772 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -70.6585 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 173.109 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.296 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.1131 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 62.8806 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -58.9324 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 69.8191 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -176.4487 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -60.7116 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.4548 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.5712 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.4744 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.14 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 60.834 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.1203 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -61.6017 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 178.3723 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 58.4179 -DE/DX = 0.0 ! ! 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0,0.00001457\\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 5 days 20 hours 9 minutes 31.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:24:29 2017.