Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104463/Gau-44109.inp" -scrdir="/scratch/9104463/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 44114. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r05.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 3.09322 0.50206 0.73058 6 2.13081 0.24622 1.18684 1 2.19721 -0.7639 1.60122 1 1.94266 0.9489 2.00647 6 1.00469 0.34211 0.157 6 -0.33625 -0.11465 0.75729 1 -0.18377 -1.12811 1.14644 1 -0.55497 0.52446 1.62507 6 -1.55863 -0.11773 -0.17944 1 -1.25747 -0.48154 -1.1671 6 -2.67703 -1.01251 0.35825 1 -2.3483 -2.05587 0.42685 1 -3.54852 -0.9664 -0.30323 1 -2.98903 -0.6941 1.36367 6 0.97996 1.70271 -0.5343 1 1.96623 1.92828 -0.95442 1 0.72802 2.48046 0.19434 1 0.23214 1.74048 -1.3287 8 1.34605 -0.58844 -0.97682 8 1.44471 -1.85264 -0.61037 8 -2.04575 1.21062 -0.4349 1 -2.49884 1.53201 0.3617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 estimate D2E/DX2 ! ! R2 R(2,3) 1.0938 estimate D2E/DX2 ! ! R3 R(2,4) 1.0959 estimate D2E/DX2 ! ! R4 R(2,5) 1.529 estimate D2E/DX2 ! ! R5 R(5,6) 1.5385 estimate D2E/DX2 ! ! R6 R(5,15) 1.5263 estimate D2E/DX2 ! ! R7 R(5,19) 1.506 estimate D2E/DX2 ! ! R8 R(6,7) 1.0963 estimate D2E/DX2 ! ! R9 R(6,8) 1.0997 estimate D2E/DX2 ! ! R10 R(6,9) 1.54 estimate D2E/DX2 ! ! R11 R(9,10) 1.0948 estimate D2E/DX2 ! ! R12 R(9,11) 1.5299 estimate D2E/DX2 ! ! R13 R(9,21) 1.4377 estimate D2E/DX2 ! ! R14 R(11,12) 1.0961 estimate D2E/DX2 ! ! R15 R(11,13) 1.0951 estimate D2E/DX2 ! ! R16 R(11,14) 1.0998 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0951 estimate D2E/DX2 ! ! R19 R(15,18) 1.0917 estimate D2E/DX2 ! ! R20 R(19,20) 1.3199 estimate D2E/DX2 ! ! R21 R(21,22) 0.9712 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6721 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2173 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6036 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6154 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9634 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6994 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.131 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.8934 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.541 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.2921 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.9309 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.3266 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.9613 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9804 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.0693 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5476 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.9339 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8614 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3334 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.5704 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.0342 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.893 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.8827 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.802 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.0693 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.1729 estimate D2E/DX2 ! ! A27 A(9,11,14) 111.0601 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4556 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.6655 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3149 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.0387 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.6004 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.8093 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4235 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.3015 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.5783 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5614 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.547 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 175.8092 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -53.7284 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 57.8837 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 55.1248 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -174.4128 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -62.8007 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -64.8929 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 65.5695 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 177.1816 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -55.5517 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 58.781 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.02 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 175.7828 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -69.8844 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.3146 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 62.1374 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 176.4701 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -60.3309 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 53.4084 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -65.7334 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 175.071 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -178.3042 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 62.5539 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -56.6417 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -61.4448 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 179.4134 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 60.2178 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 61.0866 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -58.8912 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.0796 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 39.9908 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 160.5013 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -74.6108 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -81.4531 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 39.0574 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 163.9453 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 162.7375 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -76.752 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 48.1359 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -62.0765 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 177.7275 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 57.7136 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 58.6916 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -61.5044 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 178.4818 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 172.3511 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 52.1551 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -67.8588 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -73.5675 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 168.5328 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 51.7443 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.093221 0.502063 0.730579 2 6 0 2.130810 0.246224 1.186841 3 1 0 2.197206 -0.763900 1.601220 4 1 0 1.942658 0.948901 2.006473 5 6 0 1.004686 0.342110 0.157001 6 6 0 -0.336254 -0.114648 0.757290 7 1 0 -0.183768 -1.128110 1.146445 8 1 0 -0.554966 0.524455 1.625069 9 6 0 -1.558627 -0.117727 -0.179437 10 1 0 -1.257471 -0.481539 -1.167102 11 6 0 -2.677025 -1.012512 0.358247 12 1 0 -2.348304 -2.055871 0.426845 13 1 0 -3.548524 -0.966396 -0.303234 14 1 0 -2.989034 -0.694100 1.363667 15 6 0 0.979960 1.702710 -0.534302 16 1 0 1.966233 1.928284 -0.954417 17 1 0 0.728022 2.480464 0.194338 18 1 0 0.232143 1.740477 -1.328696 19 8 0 1.346054 -0.588436 -0.976820 20 8 0 1.444707 -1.852643 -0.610369 21 8 0 -2.045746 1.210619 -0.434901 22 1 0 -2.498837 1.532013 0.361701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095383 0.000000 3 H 1.778629 1.093832 0.000000 4 H 1.775208 1.095880 1.778402 0.000000 5 C 2.171763 1.529026 2.175116 2.160679 0.000000 6 C 3.484587 2.530049 2.748120 2.808030 1.538537 7 H 3.683621 2.692155 2.451225 3.094400 2.133769 8 H 3.756312 2.735480 3.038894 2.561981 2.149648 9 C 4.780372 3.951091 4.206490 4.263202 2.625874 10 H 4.847390 4.189407 4.436004 4.728484 2.747544 11 C 5.977316 5.038478 5.036360 5.282543 3.928167 12 H 6.020421 5.093103 4.869292 5.471401 4.131062 13 H 6.880256 5.995465 6.056514 6.257491 4.759803 14 H 6.231006 5.208481 5.192147 5.237770 4.298787 15 C 2.739954 2.531431 3.482285 2.819673 1.526350 16 H 2.478592 2.727892 3.719205 3.118752 2.162353 17 H 3.129823 2.818635 3.829323 2.665494 2.156501 18 H 3.736315 3.487930 4.326405 3.830902 2.181639 19 O 2.675255 2.448250 2.720577 3.408721 1.505987 20 O 3.171810 2.847094 2.577352 3.865807 2.366309 21 O 5.316895 4.582982 5.103641 4.683606 3.226421 22 H 5.698068 4.875217 5.372192 4.772020 3.705731 6 7 8 9 10 6 C 0.000000 7 H 1.096266 0.000000 8 H 1.099694 1.760068 0.000000 9 C 1.540020 2.160804 2.162400 0.000000 10 H 2.164840 2.631234 3.049878 1.094777 0.000000 11 C 2.538622 2.617432 2.910368 1.529888 2.150292 12 H 2.815295 2.462475 3.363017 2.178892 2.491808 13 H 3.488390 3.667329 3.860360 2.166854 2.496052 14 H 2.782211 2.846940 2.734574 2.181614 3.073806 15 C 2.589096 3.491807 2.899511 3.143938 3.190216 16 H 3.522067 4.286918 3.870520 4.148662 4.030478 17 H 2.860805 3.841832 2.742083 3.481245 3.816957 18 H 2.848842 3.811574 3.289829 2.824991 2.680003 19 O 2.462067 2.672051 3.409139 3.048698 2.612657 20 O 2.839532 2.502653 3.827071 3.495090 3.080851 21 O 2.469821 3.381903 2.633766 1.437724 2.005217 22 H 2.746771 3.612703 2.527826 1.974454 2.816491 11 12 13 14 15 11 C 0.000000 12 H 1.096066 0.000000 13 H 1.095077 1.777779 0.000000 14 H 1.099821 1.772735 1.779251 0.000000 15 C 4.641402 5.111563 5.261624 5.009980 0.000000 16 H 5.650771 6.032960 6.262249 6.066719 1.095497 17 H 4.880788 5.485998 5.515185 5.026101 1.095121 18 H 4.346031 4.914559 4.761531 4.853037 1.091659 19 O 4.259978 4.215676 4.955145 4.927680 2.362032 20 O 4.316562 3.937518 5.080563 4.989699 3.586406 21 O 2.443340 3.391770 2.648598 2.784348 3.067072 22 H 2.550759 3.591631 2.790346 2.489941 3.596385 16 17 18 19 20 16 H 0.000000 17 H 1.776994 0.000000 18 H 1.783935 1.764401 0.000000 19 O 2.592104 3.342413 2.605465 0.000000 20 O 3.832201 4.465088 3.859639 1.319939 0.000000 21 O 4.108639 3.114841 2.503677 3.877445 4.647325 22 H 4.671836 3.367520 3.218564 4.590330 5.286999 21 22 21 O 0.000000 22 H 0.971164 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.093221 0.502063 0.730579 2 6 0 2.130810 0.246224 1.186841 3 1 0 2.197206 -0.763900 1.601220 4 1 0 1.942658 0.948901 2.006473 5 6 0 1.004686 0.342110 0.157001 6 6 0 -0.336254 -0.114648 0.757290 7 1 0 -0.183768 -1.128110 1.146445 8 1 0 -0.554966 0.524455 1.625069 9 6 0 -1.558627 -0.117727 -0.179437 10 1 0 -1.257471 -0.481539 -1.167102 11 6 0 -2.677025 -1.012512 0.358247 12 1 0 -2.348304 -2.055871 0.426845 13 1 0 -3.548524 -0.966396 -0.303234 14 1 0 -2.989034 -0.694100 1.363667 15 6 0 0.979960 1.702710 -0.534302 16 1 0 1.966233 1.928284 -0.954417 17 1 0 0.728022 2.480464 0.194338 18 1 0 0.232143 1.740477 -1.328696 19 8 0 1.346054 -0.588436 -0.976820 20 8 0 1.444707 -1.852643 -0.610369 21 8 0 -2.045746 1.210619 -0.434901 22 1 0 -2.498837 1.532013 0.361701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2169709 1.1132808 0.9355248 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.1671731201 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.1523001994 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.048583090 A.U. after 20 cycles NFock= 20 Conv=0.34D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36380 -19.31914 -19.25796 -10.36715 -10.34741 Alpha occ. eigenvalues -- -10.29741 -10.28856 -10.28533 -10.28369 -1.28490 Alpha occ. eigenvalues -- -1.12642 -0.98742 -0.89375 -0.86132 -0.79969 Alpha occ. eigenvalues -- -0.79673 -0.71187 -0.67040 -0.60641 -0.59627 Alpha occ. eigenvalues -- -0.57902 -0.56359 -0.55003 -0.53640 -0.52300 Alpha occ. eigenvalues -- -0.49558 -0.48847 -0.47734 -0.47518 -0.46983 Alpha occ. eigenvalues -- -0.45051 -0.44139 -0.43150 -0.41023 -0.36838 Alpha occ. eigenvalues -- -0.36178 -0.35868 Alpha virt. eigenvalues -- 0.02569 0.03376 0.03820 0.04067 0.05300 Alpha virt. eigenvalues -- 0.05391 0.05543 0.05833 0.06665 0.07582 Alpha virt. eigenvalues -- 0.07756 0.08287 0.08636 0.10019 0.10694 Alpha virt. eigenvalues -- 0.10877 0.11358 0.11733 0.12407 0.12571 Alpha virt. eigenvalues -- 0.13292 0.13559 0.13649 0.14055 0.14156 Alpha virt. eigenvalues -- 0.14597 0.14885 0.15376 0.15650 0.16895 Alpha virt. eigenvalues -- 0.17066 0.17668 0.17866 0.18134 0.19057 Alpha virt. eigenvalues -- 0.19551 0.20078 0.20526 0.20834 0.21176 Alpha virt. eigenvalues -- 0.21982 0.22872 0.22955 0.23224 0.24120 Alpha virt. eigenvalues -- 0.24403 0.24713 0.25330 0.25726 0.26173 Alpha virt. eigenvalues -- 0.27231 0.27548 0.27756 0.28121 0.28644 Alpha virt. eigenvalues -- 0.28793 0.29814 0.29959 0.30123 0.30433 Alpha virt. eigenvalues -- 0.30603 0.32188 0.32936 0.33102 0.33628 Alpha virt. eigenvalues -- 0.33958 0.34290 0.34730 0.34833 0.35573 Alpha virt. eigenvalues -- 0.36398 0.36603 0.36760 0.37351 0.37689 Alpha virt. eigenvalues -- 0.37955 0.38213 0.38983 0.39213 0.39661 Alpha virt. eigenvalues -- 0.40012 0.40343 0.40724 0.41599 0.41787 Alpha virt. eigenvalues -- 0.42514 0.42778 0.43031 0.43471 0.43702 Alpha virt. eigenvalues -- 0.44855 0.45113 0.45631 0.45782 0.46224 Alpha virt. eigenvalues -- 0.46407 0.47349 0.47888 0.48528 0.49030 Alpha virt. eigenvalues -- 0.49268 0.49727 0.50127 0.50229 0.50856 Alpha virt. eigenvalues -- 0.51190 0.51413 0.51935 0.52568 0.52985 Alpha virt. eigenvalues -- 0.53663 0.54219 0.54835 0.55266 0.55746 Alpha virt. eigenvalues -- 0.56552 0.56891 0.56944 0.57842 0.57952 Alpha virt. eigenvalues -- 0.58681 0.59648 0.60112 0.60581 0.61074 Alpha virt. eigenvalues -- 0.61887 0.62752 0.63250 0.63616 0.64010 Alpha virt. eigenvalues -- 0.64374 0.65570 0.66458 0.66619 0.68003 Alpha virt. eigenvalues -- 0.68762 0.69133 0.69898 0.70947 0.71644 Alpha virt. eigenvalues -- 0.72021 0.72633 0.73052 0.74032 0.74691 Alpha virt. eigenvalues -- 0.75397 0.76080 0.76730 0.76920 0.78163 Alpha virt. eigenvalues -- 0.78976 0.79155 0.79674 0.80666 0.80868 Alpha virt. eigenvalues -- 0.81006 0.82068 0.82892 0.83184 0.83473 Alpha virt. eigenvalues -- 0.84488 0.85091 0.85767 0.85876 0.86666 Alpha virt. eigenvalues -- 0.87353 0.87436 0.88156 0.88629 0.89215 Alpha virt. eigenvalues -- 0.89901 0.90414 0.90828 0.91552 0.92124 Alpha virt. eigenvalues -- 0.92455 0.92905 0.93091 0.94481 0.94709 Alpha virt. eigenvalues -- 0.95356 0.96508 0.96968 0.97644 0.97965 Alpha virt. eigenvalues -- 0.98807 0.98923 0.99581 0.99775 1.00230 Alpha virt. eigenvalues -- 1.01077 1.01263 1.02500 1.03978 1.04577 Alpha virt. eigenvalues -- 1.05196 1.05678 1.06231 1.06626 1.07480 Alpha virt. eigenvalues -- 1.07874 1.08580 1.09344 1.09628 1.10433 Alpha virt. eigenvalues -- 1.10935 1.11885 1.12167 1.12609 1.13538 Alpha virt. eigenvalues -- 1.13652 1.14705 1.15323 1.16372 1.17006 Alpha virt. eigenvalues -- 1.17213 1.17875 1.18887 1.19269 1.19645 Alpha virt. eigenvalues -- 1.20088 1.21773 1.22061 1.23207 1.23554 Alpha virt. eigenvalues -- 1.24627 1.25349 1.26428 1.26894 1.27508 Alpha virt. eigenvalues -- 1.28951 1.29294 1.29532 1.30498 1.30788 Alpha virt. eigenvalues -- 1.31426 1.32652 1.33774 1.33908 1.35048 Alpha virt. eigenvalues -- 1.35457 1.35929 1.36445 1.37180 1.37547 Alpha virt. eigenvalues -- 1.39244 1.40048 1.40670 1.41288 1.42574 Alpha virt. eigenvalues -- 1.43336 1.44382 1.44469 1.45012 1.45339 Alpha virt. eigenvalues -- 1.46167 1.46790 1.48247 1.48619 1.49420 Alpha virt. eigenvalues -- 1.50145 1.50675 1.51281 1.51844 1.53002 Alpha virt. eigenvalues -- 1.53898 1.55502 1.55654 1.56084 1.56389 Alpha virt. eigenvalues -- 1.57108 1.57378 1.57865 1.58562 1.59520 Alpha virt. eigenvalues -- 1.60190 1.60550 1.60821 1.61870 1.62268 Alpha virt. eigenvalues -- 1.63091 1.63372 1.64772 1.65007 1.65573 Alpha virt. eigenvalues -- 1.67185 1.67762 1.68008 1.68430 1.69690 Alpha virt. eigenvalues -- 1.70869 1.70997 1.71621 1.71789 1.72143 Alpha virt. eigenvalues -- 1.73576 1.74240 1.75193 1.75271 1.76640 Alpha virt. eigenvalues -- 1.77221 1.77685 1.79083 1.79586 1.80071 Alpha virt. eigenvalues -- 1.80207 1.80878 1.82148 1.83436 1.83541 Alpha virt. eigenvalues -- 1.84454 1.84931 1.85748 1.86586 1.87837 Alpha virt. eigenvalues -- 1.88172 1.90324 1.90922 1.91774 1.92887 Alpha virt. eigenvalues -- 1.93999 1.94862 1.95385 1.95733 1.96046 Alpha virt. eigenvalues -- 1.96196 1.97829 1.98535 1.99760 2.00948 Alpha virt. eigenvalues -- 2.01339 2.02471 2.03212 2.04160 2.04931 Alpha virt. eigenvalues -- 2.06133 2.07648 2.07787 2.09354 2.10026 Alpha virt. eigenvalues -- 2.11213 2.12213 2.13394 2.13705 2.14922 Alpha virt. eigenvalues -- 2.15548 2.16880 2.17360 2.18245 2.19542 Alpha virt. eigenvalues -- 2.20718 2.21245 2.22543 2.23457 2.23933 Alpha virt. eigenvalues -- 2.24868 2.25445 2.26448 2.26481 2.30040 Alpha virt. eigenvalues -- 2.30386 2.31655 2.32804 2.33101 2.34202 Alpha virt. eigenvalues -- 2.34646 2.35225 2.37441 2.38284 2.39549 Alpha virt. eigenvalues -- 2.40879 2.42436 2.43445 2.47273 2.48021 Alpha virt. eigenvalues -- 2.49797 2.51210 2.52265 2.53445 2.54145 Alpha virt. eigenvalues -- 2.57063 2.57845 2.59169 2.61338 2.65005 Alpha virt. eigenvalues -- 2.65485 2.66042 2.69362 2.70131 2.70723 Alpha virt. eigenvalues -- 2.71801 2.72595 2.74035 2.76401 2.78686 Alpha virt. eigenvalues -- 2.81743 2.82177 2.84166 2.86917 2.89624 Alpha virt. eigenvalues -- 2.91741 2.92790 2.95175 2.97696 2.99514 Alpha virt. eigenvalues -- 3.01341 3.02053 3.04208 3.06221 3.07193 Alpha virt. eigenvalues -- 3.09963 3.15662 3.17792 3.19486 3.20543 Alpha virt. eigenvalues -- 3.22798 3.23057 3.25753 3.26844 3.27550 Alpha virt. eigenvalues -- 3.31301 3.33754 3.34803 3.35321 3.36189 Alpha virt. eigenvalues -- 3.36515 3.39596 3.40368 3.41359 3.41541 Alpha virt. eigenvalues -- 3.43024 3.44119 3.45502 3.46987 3.48911 Alpha virt. eigenvalues -- 3.49047 3.50155 3.51080 3.51386 3.53005 Alpha virt. eigenvalues -- 3.54047 3.55761 3.56735 3.58417 3.59353 Alpha virt. eigenvalues -- 3.59974 3.60780 3.61618 3.62175 3.63519 Alpha virt. eigenvalues -- 3.63659 3.65265 3.66423 3.67820 3.68963 Alpha virt. eigenvalues -- 3.69315 3.71082 3.72569 3.73140 3.74107 Alpha virt. eigenvalues -- 3.75089 3.75635 3.77224 3.78335 3.78988 Alpha virt. eigenvalues -- 3.80208 3.80665 3.81880 3.83648 3.85363 Alpha virt. eigenvalues -- 3.85741 3.86777 3.87234 3.88568 3.89663 Alpha virt. eigenvalues -- 3.90582 3.92107 3.93158 3.94002 3.95117 Alpha virt. eigenvalues -- 3.96462 3.97508 3.98804 3.99145 4.00972 Alpha virt. eigenvalues -- 4.02135 4.02915 4.03256 4.04900 4.05267 Alpha virt. eigenvalues -- 4.06421 4.08084 4.09250 4.10483 4.11466 Alpha virt. eigenvalues -- 4.15011 4.16025 4.16224 4.17342 4.18037 Alpha virt. eigenvalues -- 4.20006 4.20965 4.21980 4.23135 4.25856 Alpha virt. eigenvalues -- 4.26885 4.30612 4.31294 4.32435 4.34373 Alpha virt. eigenvalues -- 4.34971 4.37860 4.39083 4.39692 4.40374 Alpha virt. eigenvalues -- 4.41476 4.43011 4.44031 4.44915 4.46471 Alpha virt. eigenvalues -- 4.49077 4.50418 4.51472 4.52409 4.54022 Alpha virt. eigenvalues -- 4.54946 4.56540 4.57495 4.58820 4.59593 Alpha virt. eigenvalues -- 4.60749 4.61123 4.63947 4.65232 4.66548 Alpha virt. eigenvalues -- 4.66700 4.68245 4.69427 4.69982 4.71847 Alpha virt. eigenvalues -- 4.74091 4.74934 4.75782 4.77713 4.78526 Alpha virt. eigenvalues -- 4.80546 4.81784 4.82575 4.84378 4.85120 Alpha virt. eigenvalues -- 4.86691 4.87974 4.88451 4.90163 4.92296 Alpha virt. eigenvalues -- 4.93444 4.94390 4.97983 5.00198 5.02080 Alpha virt. eigenvalues -- 5.03010 5.03564 5.04959 5.05728 5.08362 Alpha virt. eigenvalues -- 5.09064 5.09916 5.11333 5.13224 5.13674 Alpha virt. eigenvalues -- 5.16311 5.17172 5.17729 5.19239 5.21084 Alpha virt. eigenvalues -- 5.22607 5.24380 5.24637 5.25894 5.27264 Alpha virt. eigenvalues -- 5.28644 5.30485 5.33718 5.33970 5.35603 Alpha virt. eigenvalues -- 5.37487 5.38303 5.40069 5.44324 5.46056 Alpha virt. eigenvalues -- 5.46579 5.47858 5.49096 5.51258 5.53307 Alpha virt. eigenvalues -- 5.55458 5.56523 5.58438 5.59398 5.63546 Alpha virt. eigenvalues -- 5.64472 5.67922 5.69932 5.75013 5.78130 Alpha virt. eigenvalues -- 5.81840 5.82535 5.85217 5.85605 5.88375 Alpha virt. eigenvalues -- 5.90686 5.91188 5.92603 5.95912 5.97603 Alpha virt. eigenvalues -- 6.01123 6.02694 6.03494 6.06372 6.07923 Alpha virt. eigenvalues -- 6.08587 6.10862 6.25144 6.28266 6.31221 Alpha virt. eigenvalues -- 6.36959 6.38969 6.40103 6.47099 6.52038 Alpha virt. eigenvalues -- 6.54063 6.54842 6.56835 6.58688 6.61024 Alpha virt. eigenvalues -- 6.64513 6.65770 6.66340 6.68537 6.69414 Alpha virt. eigenvalues -- 6.72559 6.74195 6.77762 6.80997 6.84030 Alpha virt. eigenvalues -- 6.86519 6.90944 7.00173 7.01161 7.02552 Alpha virt. eigenvalues -- 7.05533 7.13013 7.15597 7.17673 7.19028 Alpha virt. eigenvalues -- 7.22900 7.30130 7.33692 7.41190 7.48296 Alpha virt. eigenvalues -- 7.50360 7.61719 7.81551 7.89112 7.96749 Alpha virt. eigenvalues -- 8.28392 8.36219 13.53739 15.66130 16.21959 Alpha virt. eigenvalues -- 17.29268 17.54167 17.80621 18.01412 18.43031 Alpha virt. eigenvalues -- 19.55046 Beta occ. eigenvalues -- -19.35483 -19.30231 -19.25795 -10.36749 -10.34742 Beta occ. eigenvalues -- -10.29724 -10.28838 -10.28532 -10.28370 -1.25583 Beta occ. eigenvalues -- -1.12641 -0.96521 -0.88204 -0.85197 -0.79846 Beta occ. eigenvalues -- -0.79610 -0.71157 -0.66186 -0.59944 -0.58048 Beta occ. eigenvalues -- -0.56305 -0.56089 -0.53964 -0.52702 -0.50149 Beta occ. eigenvalues -- -0.49471 -0.48436 -0.47461 -0.47018 -0.46036 Beta occ. eigenvalues -- -0.44782 -0.43585 -0.42385 -0.40935 -0.36395 Beta occ. eigenvalues -- -0.34279 Beta virt. eigenvalues -- -0.03012 0.02571 0.03382 0.03827 0.04086 Beta virt. eigenvalues -- 0.05304 0.05407 0.05556 0.05834 0.06674 Beta virt. eigenvalues -- 0.07586 0.07794 0.08289 0.08654 0.10034 Beta virt. eigenvalues -- 0.10715 0.10907 0.11372 0.11862 0.12493 Beta virt. eigenvalues -- 0.12582 0.13330 0.13610 0.13693 0.14088 Beta virt. eigenvalues -- 0.14158 0.14613 0.14884 0.15381 0.15694 Beta virt. eigenvalues -- 0.16945 0.17167 0.17746 0.17926 0.18393 Beta virt. eigenvalues -- 0.19152 0.19662 0.20113 0.20580 0.20945 Beta virt. eigenvalues -- 0.21228 0.22449 0.22995 0.23043 0.23418 Beta virt. eigenvalues -- 0.24137 0.24440 0.24718 0.25383 0.25838 Beta virt. eigenvalues -- 0.26281 0.27286 0.27562 0.27945 0.28293 Beta virt. eigenvalues -- 0.28865 0.28918 0.29911 0.30016 0.30198 Beta virt. eigenvalues -- 0.30465 0.30655 0.32286 0.33002 0.33149 Beta virt. eigenvalues -- 0.33664 0.33968 0.34299 0.34757 0.34840 Beta virt. eigenvalues -- 0.35609 0.36405 0.36611 0.36761 0.37376 Beta virt. eigenvalues -- 0.37698 0.37998 0.38244 0.39009 0.39205 Beta virt. eigenvalues -- 0.39663 0.40046 0.40388 0.40728 0.41612 Beta virt. eigenvalues -- 0.41789 0.42576 0.42816 0.43054 0.43470 Beta virt. eigenvalues -- 0.43787 0.44873 0.45132 0.45663 0.45797 Beta virt. eigenvalues -- 0.46254 0.46423 0.47358 0.47915 0.48552 Beta virt. eigenvalues -- 0.49083 0.49279 0.49740 0.50151 0.50246 Beta virt. eigenvalues -- 0.50875 0.51197 0.51446 0.51958 0.52595 Beta virt. eigenvalues -- 0.52988 0.53762 0.54228 0.54855 0.55281 Beta virt. eigenvalues -- 0.55759 0.56603 0.56926 0.56963 0.57851 Beta virt. eigenvalues -- 0.57979 0.58724 0.59684 0.60118 0.60603 Beta virt. eigenvalues -- 0.61086 0.61956 0.62785 0.63267 0.63657 Beta virt. eigenvalues -- 0.64043 0.64411 0.65590 0.66527 0.66720 Beta virt. eigenvalues -- 0.68074 0.68783 0.69148 0.69944 0.70991 Beta virt. eigenvalues -- 0.71671 0.72087 0.72654 0.73237 0.74093 Beta virt. eigenvalues -- 0.74836 0.75661 0.76158 0.76803 0.77001 Beta virt. eigenvalues -- 0.78249 0.78970 0.79207 0.79684 0.80811 Beta virt. eigenvalues -- 0.80960 0.81089 0.82117 0.82951 0.83226 Beta virt. eigenvalues -- 0.83534 0.84584 0.85221 0.85798 0.85962 Beta virt. eigenvalues -- 0.86685 0.87457 0.87503 0.88197 0.88723 Beta virt. eigenvalues -- 0.89255 0.89937 0.90537 0.90867 0.91590 Beta virt. eigenvalues -- 0.92153 0.92496 0.92959 0.93150 0.94610 Beta virt. eigenvalues -- 0.94802 0.95395 0.96634 0.97016 0.97704 Beta virt. eigenvalues -- 0.98015 0.98885 0.98976 0.99625 0.99836 Beta virt. eigenvalues -- 1.00290 1.01146 1.01299 1.02662 1.04031 Beta virt. eigenvalues -- 1.04594 1.05286 1.05716 1.06302 1.06703 Beta virt. eigenvalues -- 1.07518 1.07909 1.08595 1.09409 1.09636 Beta virt. eigenvalues -- 1.10459 1.10980 1.11916 1.12188 1.12644 Beta virt. eigenvalues -- 1.13609 1.13785 1.14764 1.15347 1.16429 Beta virt. eigenvalues -- 1.17093 1.17245 1.17884 1.18941 1.19315 Beta virt. eigenvalues -- 1.19751 1.20110 1.21870 1.22088 1.23241 Beta virt. eigenvalues -- 1.23610 1.24720 1.25432 1.26491 1.26907 Beta virt. eigenvalues -- 1.27562 1.28986 1.29329 1.29584 1.30538 Beta virt. eigenvalues -- 1.30829 1.31453 1.32656 1.33777 1.33959 Beta virt. eigenvalues -- 1.35276 1.35469 1.35945 1.36472 1.37189 Beta virt. eigenvalues -- 1.37633 1.39300 1.40085 1.40769 1.41363 Beta virt. eigenvalues -- 1.42628 1.43376 1.44425 1.44549 1.45107 Beta virt. eigenvalues -- 1.45514 1.46210 1.46933 1.48372 1.48682 Beta virt. eigenvalues -- 1.49657 1.50177 1.50743 1.51373 1.51877 Beta virt. eigenvalues -- 1.53285 1.53996 1.55547 1.55681 1.56151 Beta virt. eigenvalues -- 1.56485 1.57131 1.57443 1.57915 1.58594 Beta virt. eigenvalues -- 1.59560 1.60258 1.60545 1.60876 1.61939 Beta virt. eigenvalues -- 1.62334 1.63119 1.63420 1.64857 1.65129 Beta virt. eigenvalues -- 1.65670 1.67248 1.67794 1.68041 1.68500 Beta virt. eigenvalues -- 1.69788 1.70946 1.71039 1.71689 1.71934 Beta virt. eigenvalues -- 1.72184 1.73620 1.74297 1.75276 1.75368 Beta virt. eigenvalues -- 1.76703 1.77268 1.77760 1.79147 1.79711 Beta virt. eigenvalues -- 1.80117 1.80302 1.80919 1.82177 1.83519 Beta virt. eigenvalues -- 1.83593 1.84471 1.84976 1.85788 1.86667 Beta virt. eigenvalues -- 1.87880 1.88549 1.90357 1.90987 1.91947 Beta virt. eigenvalues -- 1.93067 1.94072 1.94930 1.95464 1.95805 Beta virt. eigenvalues -- 1.96128 1.96336 1.97916 1.98646 1.99918 Beta virt. eigenvalues -- 2.01150 2.01509 2.02676 2.03320 2.04398 Beta virt. eigenvalues -- 2.05112 2.06468 2.07731 2.07875 2.09474 Beta virt. eigenvalues -- 2.10165 2.11301 2.12337 2.13586 2.13815 Beta virt. eigenvalues -- 2.15032 2.15960 2.17262 2.17503 2.18389 Beta virt. eigenvalues -- 2.19672 2.21158 2.21878 2.22716 2.23862 Beta virt. eigenvalues -- 2.24075 2.25148 2.26442 2.26599 2.26816 Beta virt. eigenvalues -- 2.30219 2.30737 2.31970 2.32954 2.33301 Beta virt. eigenvalues -- 2.34410 2.35104 2.35559 2.37724 2.38670 Beta virt. eigenvalues -- 2.39883 2.41207 2.42903 2.43718 2.47514 Beta virt. eigenvalues -- 2.48239 2.49911 2.51541 2.52507 2.53605 Beta virt. eigenvalues -- 2.54540 2.57436 2.58193 2.59468 2.61541 Beta virt. eigenvalues -- 2.65567 2.65690 2.66485 2.69700 2.70604 Beta virt. eigenvalues -- 2.70858 2.71997 2.72817 2.74267 2.76758 Beta virt. eigenvalues -- 2.78952 2.81836 2.82374 2.84270 2.87013 Beta virt. eigenvalues -- 2.89763 2.91988 2.93023 2.95386 2.97898 Beta virt. eigenvalues -- 2.99717 3.01505 3.02221 3.04444 3.06426 Beta virt. eigenvalues -- 3.07432 3.10200 3.15767 3.18365 3.19559 Beta virt. eigenvalues -- 3.20676 3.23003 3.23538 3.25840 3.26926 Beta virt. eigenvalues -- 3.28103 3.31359 3.33903 3.35038 3.35477 Beta virt. eigenvalues -- 3.36516 3.36940 3.39740 3.40416 3.41457 Beta virt. eigenvalues -- 3.41693 3.43251 3.44183 3.45557 3.47033 Beta virt. eigenvalues -- 3.48965 3.49142 3.50239 3.51258 3.51519 Beta virt. eigenvalues -- 3.53056 3.54083 3.55815 3.56770 3.58474 Beta virt. eigenvalues -- 3.59431 3.60115 3.60807 3.61650 3.62219 Beta virt. eigenvalues -- 3.63632 3.63727 3.65300 3.66463 3.67908 Beta virt. eigenvalues -- 3.69003 3.69383 3.71157 3.72634 3.73196 Beta virt. eigenvalues -- 3.74151 3.75184 3.75744 3.77259 3.78397 Beta virt. eigenvalues -- 3.79030 3.80248 3.80697 3.81904 3.83669 Beta virt. eigenvalues -- 3.85431 3.85779 3.86840 3.87280 3.88642 Beta virt. eigenvalues -- 3.89720 3.90615 3.92212 3.93202 3.94073 Beta virt. eigenvalues -- 3.95162 3.96509 3.97581 3.98852 3.99237 Beta virt. eigenvalues -- 4.01006 4.02243 4.02970 4.03305 4.04945 Beta virt. eigenvalues -- 4.05358 4.06461 4.08141 4.09309 4.10527 Beta virt. eigenvalues -- 4.11519 4.15049 4.16073 4.16289 4.17387 Beta virt. eigenvalues -- 4.18136 4.20062 4.21094 4.22109 4.23213 Beta virt. eigenvalues -- 4.25968 4.27001 4.30691 4.31406 4.32488 Beta virt. eigenvalues -- 4.34511 4.35062 4.38068 4.39151 4.39816 Beta virt. eigenvalues -- 4.40471 4.41621 4.43145 4.44123 4.45162 Beta virt. eigenvalues -- 4.46544 4.49198 4.50894 4.51593 4.52515 Beta virt. eigenvalues -- 4.54171 4.55032 4.56845 4.57979 4.58926 Beta virt. eigenvalues -- 4.59733 4.60859 4.61559 4.64089 4.65311 Beta virt. eigenvalues -- 4.66643 4.66839 4.68626 4.69741 4.71069 Beta virt. eigenvalues -- 4.71950 4.74190 4.75075 4.75813 4.78193 Beta virt. eigenvalues -- 4.78913 4.80962 4.82175 4.82650 4.84515 Beta virt. eigenvalues -- 4.85311 4.86989 4.88560 4.88582 4.90366 Beta virt. eigenvalues -- 4.92445 4.93560 4.94475 4.98324 5.00245 Beta virt. eigenvalues -- 5.02145 5.03020 5.03683 5.05017 5.05769 Beta virt. eigenvalues -- 5.08410 5.09129 5.09939 5.11415 5.13325 Beta virt. eigenvalues -- 5.13917 5.16466 5.17227 5.17783 5.19268 Beta virt. eigenvalues -- 5.21159 5.22639 5.24441 5.24721 5.25992 Beta virt. eigenvalues -- 5.27322 5.28774 5.30573 5.33750 5.34028 Beta virt. eigenvalues -- 5.35640 5.37514 5.38355 5.40110 5.44374 Beta virt. eigenvalues -- 5.46085 5.46606 5.47877 5.49119 5.51305 Beta virt. eigenvalues -- 5.53429 5.55480 5.56552 5.58497 5.59491 Beta virt. eigenvalues -- 5.63679 5.64516 5.67970 5.69976 5.75620 Beta virt. eigenvalues -- 5.78256 5.82148 5.82774 5.85387 5.85726 Beta virt. eigenvalues -- 5.88408 5.90734 5.91280 5.92766 5.96132 Beta virt. eigenvalues -- 5.97854 6.01350 6.03105 6.03761 6.07353 Beta virt. eigenvalues -- 6.08221 6.10163 6.11365 6.26093 6.30936 Beta virt. eigenvalues -- 6.34782 6.38105 6.39008 6.42817 6.47189 Beta virt. eigenvalues -- 6.53603 6.54309 6.55444 6.57356 6.60089 Beta virt. eigenvalues -- 6.62448 6.65309 6.66437 6.67509 6.69100 Beta virt. eigenvalues -- 6.70446 6.73584 6.75973 6.78065 6.81251 Beta virt. eigenvalues -- 6.89587 6.91060 6.92321 7.01240 7.02663 Beta virt. eigenvalues -- 7.04899 7.07357 7.13316 7.16174 7.19561 Beta virt. eigenvalues -- 7.22101 7.24051 7.30457 7.36303 7.42701 Beta virt. eigenvalues -- 7.49962 7.52058 7.61731 7.82684 7.89144 Beta virt. eigenvalues -- 7.98027 8.28416 8.37189 13.56499 15.67517 Beta virt. eigenvalues -- 16.21962 17.29271 17.54173 17.80647 18.01422 Beta virt. eigenvalues -- 18.43037 19.55075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408895 0.431618 -0.001887 -0.004089 -0.060312 0.012005 2 C 0.431618 7.045011 0.464797 0.452651 -0.658034 0.112290 3 H -0.001887 0.464797 0.366457 0.006464 -0.072143 -0.025263 4 H -0.004089 0.452651 0.006464 0.375704 -0.015498 -0.023225 5 C -0.060312 -0.658034 -0.072143 -0.015498 6.972493 -0.617577 6 C 0.012005 0.112290 -0.025263 -0.023225 -0.617577 6.781768 7 H -0.007337 -0.096350 -0.024398 0.000994 -0.049483 0.402541 8 H -0.002338 -0.049186 0.002480 -0.020000 -0.089343 0.189036 9 C 0.000390 -0.016627 -0.000582 0.007339 0.190983 -0.162057 10 H -0.000521 0.001213 0.001123 0.000887 0.073683 -0.088960 11 C 0.000329 -0.006863 -0.000400 0.000333 -0.126879 0.065369 12 H 0.000050 -0.000960 0.000453 -0.000219 0.006112 -0.012588 13 H 0.000008 0.000788 -0.000171 0.000131 -0.012412 0.011919 14 H 0.000053 0.000989 -0.000151 0.000302 -0.013166 -0.003297 15 C -0.021222 -0.135922 0.009742 -0.024946 -0.812482 -0.080913 16 H -0.007655 -0.041509 -0.000215 -0.008263 -0.151039 0.009242 17 H 0.000909 -0.024911 -0.003014 -0.002469 -0.045415 0.019817 18 H -0.003839 0.021612 0.001842 0.002722 -0.093995 -0.056531 19 O -0.018156 0.014561 0.006025 -0.005265 -0.384602 0.123587 20 O 0.007513 0.018945 0.004479 -0.003840 -0.080475 -0.039099 21 O 0.000570 0.003096 0.001036 -0.001147 0.007694 0.050142 22 H -0.000160 -0.003928 0.000081 -0.000481 0.023414 0.022892 7 8 9 10 11 12 1 H -0.007337 -0.002338 0.000390 -0.000521 0.000329 0.000050 2 C -0.096350 -0.049186 -0.016627 0.001213 -0.006863 -0.000960 3 H -0.024398 0.002480 -0.000582 0.001123 -0.000400 0.000453 4 H 0.000994 -0.020000 0.007339 0.000887 0.000333 -0.000219 5 C -0.049483 -0.089343 0.190983 0.073683 -0.126879 0.006112 6 C 0.402541 0.189036 -0.162057 -0.088960 0.065369 -0.012588 7 H 0.613773 -0.102589 -0.032624 0.009064 -0.012635 -0.007069 8 H -0.102589 0.650647 -0.057313 0.001810 -0.046751 0.001029 9 C -0.032624 -0.057313 5.656239 0.424442 -0.258266 -0.010426 10 H 0.009064 0.001810 0.424442 0.489984 -0.182941 -0.007732 11 C -0.012635 -0.046751 -0.258266 -0.182941 6.534234 0.421791 12 H -0.007069 0.001029 -0.010426 -0.007732 0.421791 0.336609 13 H 0.007166 -0.006998 -0.046109 -0.009290 0.431168 -0.002118 14 H -0.007731 -0.007722 -0.034642 -0.011242 0.410326 0.009591 15 C 0.030079 0.046920 -0.050966 -0.016619 0.003489 -0.000007 16 H 0.000888 0.007636 -0.001141 -0.002682 0.000523 0.000052 17 H 0.008367 -0.007726 -0.007043 -0.002820 0.001554 -0.000058 18 H -0.001588 0.010742 0.002798 0.005943 -0.002782 -0.000338 19 O -0.008790 0.010873 0.044107 -0.023562 0.010638 -0.001189 20 O -0.022452 0.017276 -0.004494 0.000122 0.008088 0.001827 21 O -0.012504 0.023780 -0.218030 -0.109151 0.066488 -0.002517 22 H 0.004806 -0.024900 -0.025050 -0.000332 0.009729 0.001194 13 14 15 16 17 18 1 H 0.000008 0.000053 -0.021222 -0.007655 0.000909 -0.003839 2 C 0.000788 0.000989 -0.135922 -0.041509 -0.024911 0.021612 3 H -0.000171 -0.000151 0.009742 -0.000215 -0.003014 0.001842 4 H 0.000131 0.000302 -0.024946 -0.008263 -0.002469 0.002722 5 C -0.012412 -0.013166 -0.812482 -0.151039 -0.045415 -0.093995 6 C 0.011919 -0.003297 -0.080913 0.009242 0.019817 -0.056531 7 H 0.007166 -0.007731 0.030079 0.000888 0.008367 -0.001588 8 H -0.006998 -0.007722 0.046920 0.007636 -0.007726 0.010742 9 C -0.046109 -0.034642 -0.050966 -0.001141 -0.007043 0.002798 10 H -0.009290 -0.011242 -0.016619 -0.002682 -0.002820 0.005943 11 C 0.431168 0.410326 0.003489 0.000523 0.001554 -0.002782 12 H -0.002118 0.009591 -0.000007 0.000052 -0.000058 -0.000338 13 H 0.366684 -0.005890 0.001124 -0.000026 0.000207 0.000053 14 H -0.005890 0.370356 0.002559 0.000017 -0.000087 0.000081 15 C 0.001124 0.002559 6.978280 0.510465 0.401563 0.403104 16 H -0.000026 0.000017 0.510465 0.446155 -0.011869 0.005723 17 H 0.000207 -0.000087 0.401563 -0.011869 0.389666 -0.029378 18 H 0.000053 0.000081 0.403104 0.005723 -0.029378 0.413079 19 O 0.001481 0.000392 0.070887 0.026284 -0.003669 0.036120 20 O 0.000008 0.001095 0.014004 -0.003343 0.001193 -0.003165 21 O 0.001017 0.011985 -0.027189 -0.000652 0.000346 0.013062 22 H 0.007237 0.003520 0.003960 0.000867 0.001310 -0.007850 19 20 21 22 1 H -0.018156 0.007513 0.000570 -0.000160 2 C 0.014561 0.018945 0.003096 -0.003928 3 H 0.006025 0.004479 0.001036 0.000081 4 H -0.005265 -0.003840 -0.001147 -0.000481 5 C -0.384602 -0.080475 0.007694 0.023414 6 C 0.123587 -0.039099 0.050142 0.022892 7 H -0.008790 -0.022452 -0.012504 0.004806 8 H 0.010873 0.017276 0.023780 -0.024900 9 C 0.044107 -0.004494 -0.218030 -0.025050 10 H -0.023562 0.000122 -0.109151 -0.000332 11 C 0.010638 0.008088 0.066488 0.009729 12 H -0.001189 0.001827 -0.002517 0.001194 13 H 0.001481 0.000008 0.001017 0.007237 14 H 0.000392 0.001095 0.011985 0.003520 15 C 0.070887 0.014004 -0.027189 0.003960 16 H 0.026284 -0.003343 -0.000652 0.000867 17 H -0.003669 0.001193 0.000346 0.001310 18 H 0.036120 -0.003165 0.013062 -0.007850 19 O 8.693184 -0.263967 0.000348 -0.001124 20 O -0.263967 8.779809 0.000702 -0.000382 21 O 0.000348 0.000702 8.708738 0.168845 22 H -0.001124 -0.000382 0.168845 0.726678 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007457 0.000230 0.002738 -0.006712 -0.018848 0.003719 2 C 0.000230 0.001925 -0.006124 0.006317 0.009772 0.007436 3 H 0.002738 -0.006124 0.001482 -0.002858 -0.010746 0.006677 4 H -0.006712 0.006317 -0.002858 0.006097 0.021196 -0.008012 5 C -0.018848 0.009772 -0.010746 0.021196 0.007804 0.022392 6 C 0.003719 0.007436 0.006677 -0.008012 0.022392 0.014335 7 H -0.000947 0.003533 -0.002806 0.002610 0.024552 -0.014199 8 H 0.002382 -0.001840 0.005590 -0.008357 -0.061167 0.005814 9 C -0.000735 0.002317 -0.001505 0.001901 0.021331 -0.013316 10 H -0.000142 -0.000142 -0.000171 0.000233 -0.012190 0.007965 11 C 0.000216 0.001253 0.000502 -0.000520 0.007524 -0.005463 12 H 0.000022 -0.000020 0.000088 -0.000075 -0.002109 0.001537 13 H 0.000018 0.000099 0.000019 -0.000024 0.001396 -0.001558 14 H -0.000001 0.000063 0.000035 -0.000018 0.000676 -0.000027 15 C 0.006715 -0.003541 0.004212 -0.008725 -0.038689 0.000846 16 H 0.001527 0.001531 0.000865 -0.001855 -0.019699 0.003163 17 H 0.000459 -0.001274 0.000203 -0.000935 0.002040 -0.002882 18 H -0.000225 0.001426 0.000002 0.000288 0.011563 -0.003223 19 O 0.007300 -0.020476 0.002734 -0.003134 0.007329 -0.015534 20 O -0.004377 -0.003855 -0.004942 0.002681 0.023228 -0.008108 21 O 0.000034 0.000410 0.000076 -0.000120 0.001316 -0.001236 22 H -0.000026 -0.000129 -0.000085 0.000123 -0.000632 0.000249 7 8 9 10 11 12 1 H -0.000947 0.002382 -0.000735 -0.000142 0.000216 0.000022 2 C 0.003533 -0.001840 0.002317 -0.000142 0.001253 -0.000020 3 H -0.002806 0.005590 -0.001505 -0.000171 0.000502 0.000088 4 H 0.002610 -0.008357 0.001901 0.000233 -0.000520 -0.000075 5 C 0.024552 -0.061167 0.021331 -0.012190 0.007524 -0.002109 6 C -0.014199 0.005814 -0.013316 0.007965 -0.005463 0.001537 7 H 0.006145 -0.024699 0.011919 -0.000035 -0.003077 0.000144 8 H -0.024699 0.093849 -0.035299 0.000804 0.006288 0.000493 9 C 0.011919 -0.035299 0.026458 -0.002688 -0.001028 -0.001608 10 H -0.000035 0.000804 -0.002688 -0.005779 0.004864 -0.000032 11 C -0.003077 0.006288 -0.001028 0.004864 -0.007903 0.001269 12 H 0.000144 0.000493 -0.001608 -0.000032 0.001269 -0.000069 13 H -0.000381 0.000305 0.002202 0.000885 -0.001864 0.000590 14 H -0.000284 0.000634 -0.001004 0.000211 -0.000205 -0.000177 15 C -0.004833 0.013786 -0.005532 0.000826 0.000329 0.000344 16 H -0.000653 0.002591 -0.001633 0.000011 0.000202 0.000033 17 H -0.000578 0.001604 0.000812 0.000054 -0.000120 0.000030 18 H 0.000353 -0.003085 0.000937 0.000313 -0.000567 -0.000032 19 O 0.003663 -0.006806 0.007988 -0.000040 -0.002415 -0.000476 20 O -0.004663 0.006746 -0.008402 0.003739 -0.000020 0.000980 21 O -0.000479 0.001961 -0.002375 0.000868 -0.000679 0.000042 22 H 0.000631 -0.002985 0.002590 -0.000589 0.000178 -0.000103 13 14 15 16 17 18 1 H 0.000018 -0.000001 0.006715 0.001527 0.000459 -0.000225 2 C 0.000099 0.000063 -0.003541 0.001531 -0.001274 0.001426 3 H 0.000019 0.000035 0.004212 0.000865 0.000203 0.000002 4 H -0.000024 -0.000018 -0.008725 -0.001855 -0.000935 0.000288 5 C 0.001396 0.000676 -0.038689 -0.019699 0.002040 0.011563 6 C -0.001558 -0.000027 0.000846 0.003163 -0.002882 -0.003223 7 H -0.000381 -0.000284 -0.004833 -0.000653 -0.000578 0.000353 8 H 0.000305 0.000634 0.013786 0.002591 0.001604 -0.003085 9 C 0.002202 -0.001004 -0.005532 -0.001633 0.000812 0.000937 10 H 0.000885 0.000211 0.000826 0.000011 0.000054 0.000313 11 C -0.001864 -0.000205 0.000329 0.000202 -0.000120 -0.000567 12 H 0.000590 -0.000177 0.000344 0.000033 0.000030 -0.000032 13 H -0.001074 -0.000238 -0.000140 0.000016 -0.000040 -0.000038 14 H -0.000238 0.000678 0.000011 -0.000003 -0.000003 -0.000005 15 C -0.000140 0.000011 0.029544 0.009022 -0.001055 -0.006016 16 H 0.000016 -0.000003 0.009022 0.004941 0.000987 -0.003600 17 H -0.000040 -0.000003 -0.001055 0.000987 -0.003597 0.003090 18 H -0.000038 -0.000005 -0.006016 -0.003600 0.003090 -0.000392 19 O -0.000180 -0.000195 0.010944 0.004105 0.001228 -0.001205 20 O -0.000025 -0.000004 0.000089 -0.000189 -0.000067 -0.000315 21 O -0.000086 -0.000011 -0.000032 -0.000054 -0.000051 0.000056 22 H 0.000192 -0.000045 -0.000516 -0.000107 0.000130 0.000266 19 20 21 22 1 H 0.007300 -0.004377 0.000034 -0.000026 2 C -0.020476 -0.003855 0.000410 -0.000129 3 H 0.002734 -0.004942 0.000076 -0.000085 4 H -0.003134 0.002681 -0.000120 0.000123 5 C 0.007329 0.023228 0.001316 -0.000632 6 C -0.015534 -0.008108 -0.001236 0.000249 7 H 0.003663 -0.004663 -0.000479 0.000631 8 H -0.006806 0.006746 0.001961 -0.002985 9 C 0.007988 -0.008402 -0.002375 0.002590 10 H -0.000040 0.003739 0.000868 -0.000589 11 C -0.002415 -0.000020 -0.000679 0.000178 12 H -0.000476 0.000980 0.000042 -0.000103 13 H -0.000180 -0.000025 -0.000086 0.000192 14 H -0.000195 -0.000004 -0.000011 -0.000045 15 C 0.010944 0.000089 -0.000032 -0.000516 16 H 0.004105 -0.000189 -0.000054 -0.000107 17 H 0.001228 -0.000067 -0.000051 0.000130 18 H -0.001205 -0.000315 0.000056 0.000266 19 O 0.466459 -0.169249 -0.000066 0.000492 20 O -0.169249 0.875446 -0.000214 -0.000135 21 O -0.000066 -0.000214 0.000447 -0.000032 22 H 0.000492 -0.000135 -0.000032 0.000508 Mulliken charges and spin densities: 1 2 1 H 0.265176 0.000802 2 C -1.533280 -0.001090 3 H 0.263244 -0.004016 4 H 0.261914 0.000100 5 C 2.008474 -0.001964 6 C -0.691098 0.000576 7 H 0.307871 -0.004083 8 H 0.452637 -0.001391 9 C 0.599072 0.003328 10 H 0.447582 -0.001034 11 C -1.326541 -0.001236 12 H 0.266514 0.000870 13 H 0.254025 0.000070 14 H 0.272661 0.000087 15 C -1.305910 0.007586 16 H 0.220540 0.001200 17 H 0.313525 0.000037 18 H 0.282585 -0.000409 19 O -0.328162 0.292468 20 O -0.433844 0.708344 21 O -0.686658 -0.000224 22 H 0.089673 -0.000022 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.742946 -0.004204 5 C 2.008474 -0.001964 6 C 0.069410 -0.004898 9 C 1.046655 0.002294 11 C -0.533341 -0.000209 15 C -0.489259 0.008414 19 O -0.328162 0.292468 20 O -0.433844 0.708344 21 O -0.596985 -0.000246 Electronic spatial extent (au): = 1394.9880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9629 Y= 1.5028 Z= 2.7712 Tot= 3.2962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7611 YY= -58.6681 ZZ= -56.7319 XY= 4.6198 XZ= -1.0219 YZ= 0.9058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9593 YY= -1.9477 ZZ= -0.0116 XY= 4.6198 XZ= -1.0219 YZ= 0.9058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8021 YYY= 3.0447 ZZZ= -4.8692 XYY= -5.2794 XXY= 4.2655 XXZ= 8.2837 XZZ= -1.2766 YZZ= 1.1909 YYZ= 5.0020 XYZ= -9.6231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1043.7328 YYYY= -468.7799 ZZZZ= -261.5849 XXXY= -20.8479 XXXZ= -20.6223 YYYX= -15.6290 YYYZ= 4.7630 ZZZX= -2.8044 ZZZY= 6.5379 XXYY= -257.6417 XXZZ= -226.2197 YYZZ= -121.7248 XXYZ= 12.0042 YYXZ= -5.3712 ZZXY= -3.8602 N-N= 5.041523001994D+02 E-N=-2.088342015687D+03 KE= 4.590034585183D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.99837 -0.35624 -0.33302 2 C(13) 0.00254 2.85867 1.02004 0.95355 3 H(1) -0.00012 -0.52281 -0.18655 -0.17439 4 H(1) -0.00038 -1.68102 -0.59983 -0.56073 5 C(13) -0.00882 -9.91377 -3.53748 -3.30688 6 C(13) 0.00242 2.72139 0.97106 0.90776 7 H(1) -0.00015 -0.67669 -0.24146 -0.22572 8 H(1) -0.00041 -1.81172 -0.64647 -0.60432 9 C(13) -0.00053 -0.59554 -0.21250 -0.19865 10 H(1) -0.00001 -0.05938 -0.02119 -0.01981 11 C(13) 0.00000 0.00079 0.00028 0.00026 12 H(1) 0.00001 0.03095 0.01104 0.01032 13 H(1) 0.00004 0.19142 0.06830 0.06385 14 H(1) 0.00007 0.29231 0.10430 0.09750 15 C(13) -0.00105 -1.18061 -0.42127 -0.39381 16 H(1) -0.00008 -0.34630 -0.12357 -0.11551 17 H(1) -0.00050 -2.22569 -0.79418 -0.74241 18 H(1) -0.00009 -0.41827 -0.14925 -0.13952 19 O(17) 0.04009 -24.30099 -8.67120 -8.10594 20 O(17) 0.03883 -23.53677 -8.39850 -7.85102 21 O(17) 0.00005 -0.03176 -0.01133 -0.01059 22 H(1) -0.00001 -0.04564 -0.01629 -0.01522 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000554 0.000206 -0.000760 2 Atom -0.006212 -0.005280 0.011492 3 Atom -0.006820 -0.003529 0.010349 4 Atom -0.003143 0.000688 0.002455 5 Atom -0.005849 0.005239 0.000611 6 Atom 0.003420 -0.003489 0.000070 7 Atom 0.000405 -0.005650 0.005245 8 Atom -0.000999 -0.000336 0.001336 9 Atom 0.005417 -0.002029 -0.003387 10 Atom 0.010394 -0.004214 -0.006180 11 Atom 0.003161 -0.001612 -0.001550 12 Atom 0.003850 -0.002072 -0.001779 13 Atom 0.002268 -0.001103 -0.001165 14 Atom 0.001667 -0.001136 -0.000531 15 Atom -0.003401 0.008357 -0.004955 16 Atom -0.003992 0.008464 -0.004472 17 Atom -0.001964 0.003938 -0.001974 18 Atom -0.002581 0.006765 -0.004184 19 Atom 1.504789 -0.796824 -0.707965 20 Atom 2.767231 -1.446354 -1.320877 21 Atom 0.001920 0.000067 -0.001986 22 Atom 0.001005 0.000012 -0.001016 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005482 0.004898 0.004918 2 Atom -0.001208 0.013562 0.002948 3 Atom 0.001896 0.005392 0.005982 4 Atom 0.000161 0.000850 0.004435 5 Atom -0.003387 -0.002378 0.008834 6 Atom 0.002949 -0.016045 -0.001339 7 Atom -0.003432 -0.011082 0.002960 8 Atom -0.002100 -0.003402 0.003397 9 Atom -0.003695 -0.002080 0.000768 10 Atom -0.004268 0.002136 -0.001006 11 Atom -0.000446 -0.001350 0.000301 12 Atom 0.000824 -0.001921 -0.000272 13 Atom -0.000335 -0.000280 0.000006 14 Atom -0.000472 -0.001416 0.000219 15 Atom -0.002022 -0.000042 0.002336 16 Atom 0.002137 0.000009 -0.000406 17 Atom -0.001128 -0.000254 0.001781 18 Atom -0.004214 0.000670 -0.001712 19 Atom 0.307444 0.447256 0.109438 20 Atom 0.571510 0.838977 0.121318 21 Atom -0.002674 -0.000364 0.000093 22 Atom -0.001605 -0.000635 0.000440 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.789 -0.995 -0.930 -0.1632 0.7475 -0.6439 1 H(1) Bbb -0.0050 -2.676 -0.955 -0.893 0.7797 -0.3021 -0.5484 Bcc 0.0102 5.465 1.950 1.823 0.6045 0.5916 0.5335 Baa -0.0142 -1.911 -0.682 -0.638 0.8391 0.2686 -0.4730 2 C(13) Bbb -0.0048 -0.639 -0.228 -0.213 -0.2756 0.9596 0.0560 Bcc 0.0190 2.550 0.910 0.851 0.4689 0.0834 0.8793 Baa -0.0084 -4.472 -1.596 -1.492 0.9641 -0.0569 -0.2593 3 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 -0.0353 0.9406 -0.3377 Bcc 0.0141 7.539 2.690 2.515 0.2632 0.3348 0.9048 Baa -0.0035 -1.873 -0.668 -0.625 0.8018 0.4192 -0.4258 4 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 -0.5920 0.6544 -0.4704 Bcc 0.0062 3.284 1.172 1.096 0.0815 0.6293 0.7729 Baa -0.0068 -0.914 -0.326 -0.305 0.9352 0.3386 -0.1033 5 C(13) Bbb -0.0062 -0.826 -0.295 -0.275 0.2815 -0.5344 0.7970 Bcc 0.0130 1.740 0.621 0.580 -0.2146 0.7745 0.5951 Baa -0.0145 -1.943 -0.693 -0.648 0.6730 -0.0912 0.7340 6 C(13) Bbb -0.0038 -0.515 -0.184 -0.172 -0.0429 0.9859 0.1618 Bcc 0.0183 2.458 0.877 0.820 0.7384 0.1404 -0.6596 Baa -0.0088 -4.700 -1.677 -1.568 0.7729 0.3348 0.5390 7 H(1) Bbb -0.0063 -3.370 -1.203 -1.124 -0.1402 0.9186 -0.3695 Bcc 0.0151 8.070 2.880 2.692 -0.6188 0.2101 0.7569 Baa -0.0035 -1.868 -0.667 -0.623 0.6950 -0.2589 0.6708 8 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 0.5315 0.8133 -0.2368 Bcc 0.0062 3.307 1.180 1.103 -0.4843 0.5210 0.7029 Baa -0.0039 -0.518 -0.185 -0.173 0.2753 0.1575 0.9484 9 C(13) Bbb -0.0035 -0.474 -0.169 -0.158 0.3208 0.9149 -0.2451 Bcc 0.0074 0.992 0.354 0.331 0.9062 -0.3717 -0.2013 Baa -0.0066 -3.529 -1.259 -1.177 -0.0348 0.3331 0.9423 10 H(1) Bbb -0.0052 -2.793 -0.997 -0.932 0.2896 0.9057 -0.3095 Bcc 0.0118 6.322 2.256 2.109 0.9565 -0.2622 0.1280 Baa -0.0020 -0.268 -0.096 -0.090 0.1875 -0.4585 0.8687 11 C(13) Bbb -0.0016 -0.211 -0.075 -0.070 0.2037 0.8833 0.4223 Bcc 0.0036 0.479 0.171 0.160 0.9609 -0.0977 -0.2590 Baa -0.0024 -1.266 -0.452 -0.422 0.2829 0.0901 0.9549 12 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 -0.1503 0.9874 -0.0486 Bcc 0.0046 2.431 0.868 0.811 0.9473 0.1297 -0.2928 Baa -0.0012 -0.638 -0.228 -0.213 0.1075 0.3286 0.9383 13 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.0649 0.9395 -0.3364 Bcc 0.0023 1.240 0.442 0.413 0.9921 -0.0971 -0.0797 Baa -0.0012 -0.656 -0.234 -0.219 0.4465 0.4845 0.7523 14 H(1) Bbb -0.0012 -0.643 -0.229 -0.215 -0.1023 0.8629 -0.4950 Bcc 0.0024 1.300 0.464 0.433 0.8889 -0.1441 -0.4348 Baa -0.0054 -0.725 -0.259 -0.242 -0.1708 -0.1892 0.9670 15 C(13) Bbb -0.0037 -0.493 -0.176 -0.164 0.9725 0.1254 0.1963 Bcc 0.0091 1.218 0.435 0.406 -0.1584 0.9739 0.1626 Baa -0.0045 -2.411 -0.860 -0.804 -0.3983 0.0941 0.9124 16 H(1) Bbb -0.0043 -2.302 -0.821 -0.768 0.9024 -0.1380 0.4081 Bcc 0.0088 4.712 1.682 1.572 0.1643 0.9860 -0.0300 Baa -0.0025 -1.323 -0.472 -0.441 -0.1741 -0.2916 0.9406 17 H(1) Bbb -0.0022 -1.150 -0.410 -0.384 0.9695 0.1164 0.2156 Bcc 0.0046 2.473 0.882 0.825 -0.1724 0.9494 0.2624 Baa -0.0044 -2.373 -0.847 -0.792 -0.0946 0.1154 0.9888 18 H(1) Bbb -0.0042 -2.241 -0.800 -0.748 0.9300 0.3647 0.0464 Bcc 0.0086 4.614 1.646 1.539 -0.3552 0.9240 -0.1418 Baa -0.8705 62.991 22.477 21.012 -0.0046 0.8354 -0.5496 19 O(17) Bbb -0.7641 55.288 19.728 18.442 -0.2326 0.5337 0.8131 Bcc 1.6346 -118.279 -42.205 -39.454 0.9726 0.1316 0.1918 Baa -1.5248 110.331 39.369 36.802 -0.0834 0.9688 -0.2332 20 O(17) Bbb -1.4845 107.420 38.330 35.831 -0.2164 0.2108 0.9533 Bcc 3.0093 -217.751 -77.699 -72.634 0.9727 0.1300 0.1921 Baa -0.0021 0.151 0.054 0.050 0.3224 0.3636 0.8740 21 O(17) Bbb -0.0018 0.128 0.046 0.043 0.4831 0.7308 -0.4822 Bcc 0.0038 -0.278 -0.099 -0.093 0.8140 -0.5777 -0.0600 Baa -0.0012 -0.644 -0.230 -0.215 0.4687 0.3201 0.8234 22 H(1) Bbb -0.0012 -0.618 -0.220 -0.206 0.4041 0.7511 -0.5220 Bcc 0.0024 1.261 0.450 0.421 0.7855 -0.5774 -0.2227 --------------------------------------------------------------------------------- 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 -0.003691030 -0.000812590 0.001072135 2 6 -0.000941903 0.000515913 -0.000555980 3 1 -0.000833169 0.003156075 -0.001705370 4 1 0.000058776 -0.002319236 -0.003107356 5 6 0.000984779 -0.004265562 -0.003785435 6 6 0.000288022 0.000618356 -0.000590478 7 1 -0.000427841 0.003067468 -0.001626898 8 1 0.000687499 -0.001771630 -0.003150196 9 6 -0.001393030 0.004696686 0.000039974 10 1 -0.000278389 0.000530191 0.003036627 11 6 0.000600747 0.000247735 0.000032757 12 1 -0.000602354 0.004019781 -0.000446460 13 1 0.003447739 0.000164086 0.002189350 14 1 0.001665177 -0.000524806 -0.003597846 15 6 -0.000044729 -0.000715731 0.001193670 16 1 -0.003291169 -0.001236458 0.001635653 17 1 0.000704785 -0.003143474 -0.002025256 18 1 0.002202255 -0.000813253 0.002532598 19 8 -0.000378619 -0.013785749 0.011224307 20 8 -0.002082989 0.020887699 -0.004422697 21 8 -0.002858210 -0.003702403 0.011685175 22 1 0.006183654 -0.004813098 -0.009628275 ------------------------------------------------------------------- Cartesian Forces: Max 0.020887699 RMS 0.004474308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021388904 RMS 0.003380335 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00256 0.00290 0.00371 0.00382 Eigenvalues --- 0.00417 0.01193 0.03057 0.03679 0.04026 Eigenvalues --- 0.04664 0.04668 0.05522 0.05536 0.05567 Eigenvalues --- 0.05601 0.05711 0.05777 0.06199 0.06914 Eigenvalues --- 0.07376 0.09002 0.12684 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.17035 Eigenvalues --- 0.17061 0.20242 0.22006 0.25000 0.28517 Eigenvalues --- 0.28649 0.29434 0.29514 0.29763 0.31757 Eigenvalues --- 0.33702 0.33716 0.34098 0.34121 0.34142 Eigenvalues --- 0.34185 0.34198 0.34227 0.34232 0.34266 Eigenvalues --- 0.34374 0.34622 0.39899 0.53140 0.61947 RFO step: Lambda=-3.15276042D-03 EMin= 2.36554820D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02765651 RMS(Int)= 0.00013165 Iteration 2 RMS(Cart)= 0.00020253 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06997 -0.00388 0.00000 -0.01124 -0.01124 2.05873 R2 2.06704 -0.00361 0.00000 -0.01041 -0.01041 2.05663 R3 2.07091 -0.00382 0.00000 -0.01109 -0.01109 2.05982 R4 2.88944 -0.00691 0.00000 -0.02317 -0.02317 2.86627 R5 2.90741 -0.00793 0.00000 -0.02737 -0.02737 2.88004 R6 2.88438 -0.00677 0.00000 -0.02251 -0.02251 2.86187 R7 2.84590 -0.01007 0.00000 -0.03139 -0.03139 2.81451 R8 2.07164 -0.00347 0.00000 -0.01009 -0.01009 2.06155 R9 2.07812 -0.00365 0.00000 -0.01073 -0.01073 2.06739 R10 2.91022 -0.00739 0.00000 -0.02562 -0.02562 2.88460 R11 2.06883 -0.00299 0.00000 -0.00865 -0.00865 2.06018 R12 2.89107 -0.00666 0.00000 -0.02239 -0.02239 2.86868 R13 2.71690 -0.00936 0.00000 -0.02327 -0.02327 2.69363 R14 2.07127 -0.00404 0.00000 -0.01172 -0.01172 2.05955 R15 2.06940 -0.00406 0.00000 -0.01175 -0.01175 2.05765 R16 2.07836 -0.00391 0.00000 -0.01150 -0.01150 2.06686 R17 2.07019 -0.00384 0.00000 -0.01114 -0.01114 2.05905 R18 2.06948 -0.00374 0.00000 -0.01083 -0.01083 2.05864 R19 2.06294 -0.00338 0.00000 -0.00967 -0.00967 2.05326 R20 2.49432 -0.02139 0.00000 -0.03435 -0.03435 2.45997 R21 1.83523 -0.01238 0.00000 -0.02315 -0.02315 1.81208 A1 1.89669 0.00073 0.00000 0.00471 0.00471 1.90139 A2 1.88875 0.00067 0.00000 0.00456 0.00455 1.89330 A3 1.93040 -0.00056 0.00000 -0.00307 -0.00308 1.92732 A4 1.89570 0.00066 0.00000 0.00334 0.00332 1.89902 A5 1.93668 -0.00076 0.00000 -0.00487 -0.00489 1.93179 A6 1.91462 -0.00067 0.00000 -0.00424 -0.00425 1.91037 A7 1.93960 -0.00021 0.00000 -0.00331 -0.00331 1.93629 A8 1.95291 0.00038 0.00000 0.00181 0.00179 1.95470 A9 1.87694 0.00008 0.00000 0.00319 0.00319 1.88013 A10 2.01223 -0.00042 0.00000 -0.00464 -0.00464 2.00758 A11 1.88375 0.00006 0.00000 0.00035 0.00036 1.88411 A12 1.78594 0.00018 0.00000 0.00378 0.00378 1.78971 A13 1.86683 0.00047 0.00000 0.00171 0.00171 1.86854 A14 1.88461 0.00054 0.00000 0.00094 0.00091 1.88553 A15 2.04325 -0.00176 0.00000 -0.00951 -0.00952 2.03372 A16 1.85961 -0.00002 0.00000 0.00584 0.00583 1.86544 A17 1.90126 0.00053 0.00000 0.00248 0.00247 1.90373 A18 1.89999 0.00038 0.00000 -0.00003 -0.00005 1.89994 A19 1.90823 0.00008 0.00000 0.00021 0.00023 1.90846 A20 1.94727 -0.00084 0.00000 -0.00788 -0.00791 1.93936 A21 1.95537 -0.00007 0.00000 -0.00365 -0.00368 1.95168 A22 1.90054 0.00033 0.00000 0.00393 0.00392 1.90447 A23 1.81310 0.00036 0.00000 0.01034 0.01034 1.82343 A24 1.93386 0.00024 0.00000 -0.00138 -0.00144 1.93242 A25 1.93852 -0.00065 0.00000 -0.00395 -0.00396 1.93456 A26 1.92288 -0.00032 0.00000 -0.00162 -0.00163 1.92125 A27 1.93836 -0.00097 0.00000 -0.00632 -0.00633 1.93203 A28 1.89291 0.00060 0.00000 0.00445 0.00445 1.89736 A29 1.87912 0.00077 0.00000 0.00405 0.00403 1.88315 A30 1.89045 0.00066 0.00000 0.00395 0.00394 1.89439 A31 1.92054 -0.00040 0.00000 -0.00222 -0.00223 1.91831 A32 1.91289 -0.00071 0.00000 -0.00429 -0.00430 1.90858 A33 1.95144 -0.00077 0.00000 -0.00501 -0.00502 1.94642 A34 1.89235 0.00063 0.00000 0.00447 0.00447 1.89681 A35 1.90767 0.00060 0.00000 0.00353 0.00352 1.91119 A36 1.87759 0.00071 0.00000 0.00396 0.00395 1.88154 A37 1.98202 -0.00408 0.00000 -0.01612 -0.01612 1.96590 A38 1.89450 -0.00173 0.00000 -0.01061 -0.01061 1.88389 D1 3.06845 0.00013 0.00000 0.00207 0.00207 3.07052 D2 -0.93774 -0.00031 0.00000 -0.00560 -0.00561 -0.94334 D3 1.01026 0.00013 0.00000 0.00157 0.00158 1.01184 D4 0.96211 0.00010 0.00000 0.00142 0.00142 0.96353 D5 -3.04408 -0.00034 0.00000 -0.00625 -0.00625 -3.05033 D6 -1.09608 0.00010 0.00000 0.00093 0.00093 -1.09515 D7 -1.13259 0.00020 0.00000 0.00311 0.00311 -1.12948 D8 1.14440 -0.00024 0.00000 -0.00456 -0.00457 1.13984 D9 3.09240 0.00020 0.00000 0.00262 0.00262 3.09502 D10 -0.96956 -0.00029 0.00000 -0.01820 -0.01819 -0.98775 D11 1.02592 0.00018 0.00000 -0.01015 -0.01015 1.01578 D12 -3.10703 -0.00015 0.00000 -0.01629 -0.01629 -3.12332 D13 3.06799 -0.00026 0.00000 -0.01367 -0.01368 3.05431 D14 -1.21971 0.00021 0.00000 -0.00563 -0.00563 -1.22535 D15 0.93052 -0.00012 0.00000 -0.01177 -0.01178 0.91874 D16 1.08450 -0.00028 0.00000 -0.01599 -0.01599 1.06851 D17 3.07998 0.00019 0.00000 -0.00794 -0.00795 3.07204 D18 -1.05297 -0.00014 0.00000 -0.01409 -0.01409 -1.06706 D19 0.93215 0.00022 0.00000 -0.00071 -0.00071 0.93144 D20 -1.14726 0.00013 0.00000 -0.00219 -0.00219 -1.14945 D21 3.05557 0.00019 0.00000 -0.00115 -0.00115 3.05441 D22 -3.11200 -0.00011 0.00000 -0.00784 -0.00784 -3.11983 D23 1.09177 -0.00020 0.00000 -0.00932 -0.00932 1.08245 D24 -0.98858 -0.00013 0.00000 -0.00828 -0.00828 -0.99686 D25 -1.07241 -0.00013 0.00000 -0.00724 -0.00725 -1.07966 D26 3.13135 -0.00022 0.00000 -0.00873 -0.00873 3.12263 D27 1.05100 -0.00015 0.00000 -0.00769 -0.00769 1.04331 D28 1.06616 -0.00013 0.00000 0.01486 0.01486 1.08102 D29 -1.02785 0.00004 0.00000 0.01682 0.01682 -1.01103 D30 3.12553 0.00041 0.00000 0.02002 0.02002 -3.13763 D31 0.69797 0.00016 0.00000 -0.00101 -0.00102 0.69695 D32 2.80128 0.00009 0.00000 -0.00099 -0.00101 2.80027 D33 -1.30220 -0.00029 0.00000 -0.01167 -0.01166 -1.31387 D34 -1.42162 0.00037 0.00000 0.00151 0.00150 -1.42012 D35 0.68168 0.00030 0.00000 0.00152 0.00151 0.68319 D36 2.86139 -0.00008 0.00000 -0.00916 -0.00914 2.85224 D37 2.84030 -0.00011 0.00000 -0.00677 -0.00677 2.83353 D38 -1.33958 -0.00017 0.00000 -0.00675 -0.00676 -1.34634 D39 0.84013 -0.00055 0.00000 -0.01743 -0.01742 0.82271 D40 -1.08344 -0.00004 0.00000 -0.00191 -0.00191 -1.08535 D41 3.10193 -0.00015 0.00000 -0.00385 -0.00384 3.09809 D42 1.00729 -0.00014 0.00000 -0.00363 -0.00362 1.00367 D43 1.02436 -0.00025 0.00000 -0.00403 -0.00404 1.02032 D44 -1.07345 -0.00036 0.00000 -0.00597 -0.00597 -1.07943 D45 3.11509 -0.00035 0.00000 -0.00575 -0.00575 3.10934 D46 3.00809 0.00050 0.00000 0.00983 0.00982 3.01791 D47 0.91028 0.00039 0.00000 0.00789 0.00789 0.91817 D48 -1.18436 0.00040 0.00000 0.00811 0.00811 -1.17625 D49 -1.28399 0.00056 0.00000 0.01607 0.01607 -1.26792 D50 2.94145 0.00029 0.00000 0.01154 0.01154 2.95299 D51 0.90311 -0.00041 0.00000 0.00191 0.00190 0.90501 Item Value Threshold Converged? Maximum Force 0.021389 0.000450 NO RMS Force 0.003380 0.000300 NO Maximum Displacement 0.081604 0.001800 NO RMS Displacement 0.027587 0.001200 NO Predicted change in Energy=-1.596807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.065063 0.506045 0.725369 2 6 0 2.108979 0.249712 1.180414 3 1 0 2.173372 -0.754045 1.596073 4 1 0 1.911805 0.953068 1.989449 5 6 0 0.994872 0.334333 0.154653 6 6 0 -0.331795 -0.118368 0.752779 7 1 0 -0.183215 -1.130508 1.131744 8 1 0 -0.547515 0.516154 1.617486 9 6 0 -1.539483 -0.107476 -0.180744 10 1 0 -1.237324 -0.462210 -1.166337 11 6 0 -2.648733 -0.997842 0.349590 12 1 0 -2.319135 -2.035053 0.407591 13 1 0 -3.517075 -0.943364 -0.305108 14 1 0 -2.949667 -0.684182 1.353238 15 6 0 0.959988 1.682179 -0.534994 16 1 0 1.941141 1.912645 -0.949062 17 1 0 0.697622 2.451922 0.189869 18 1 0 0.217200 1.705248 -1.327650 19 8 0 1.334895 -0.591370 -0.961457 20 8 0 1.411983 -1.832687 -0.577050 21 8 0 -2.020181 1.214721 -0.409895 22 1 0 -2.455654 1.513516 0.390479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089435 0.000000 3 H 1.772305 1.088323 0.000000 4 H 1.768539 1.090012 1.771270 0.000000 5 C 2.154272 1.516766 2.156646 2.142446 0.000000 6 C 3.453879 2.505141 2.718656 2.776881 1.524053 7 H 3.659884 2.676103 2.431219 3.076695 2.118574 8 H 3.721114 2.705362 3.002848 2.525373 2.133517 9 C 4.732788 3.910448 4.166584 4.212586 2.594348 10 H 4.798604 4.148713 4.398741 4.677501 2.713337 11 C 5.920333 4.988235 4.986568 5.224337 3.884398 12 H 5.962194 5.042381 4.820384 5.415903 4.081742 13 H 6.818152 5.939923 6.002626 6.191461 4.711853 14 H 6.163427 5.147031 5.129267 5.169068 4.246571 15 C 2.720872 2.512920 3.456723 2.794704 1.514436 16 H 2.458748 2.707062 3.693627 3.091359 2.145852 17 H 3.110944 2.796934 3.799141 2.638048 2.138640 18 H 3.709892 3.462340 4.292189 3.800080 2.163656 19 O 2.653900 2.427805 2.696380 3.380231 1.489377 20 O 3.146210 2.812627 2.542763 3.820625 2.324940 21 O 5.258398 4.528829 5.048350 4.613657 3.191292 22 H 5.621873 4.801778 5.293692 4.684603 3.654069 6 7 8 9 10 6 C 0.000000 7 H 1.090926 0.000000 8 H 1.094016 1.755038 0.000000 9 C 1.526465 2.146784 2.146286 0.000000 10 H 2.149702 2.615138 3.030297 1.090198 0.000000 11 C 2.510825 2.590009 2.883550 1.518039 2.139396 12 H 2.782510 2.429971 3.333338 2.160914 2.474147 13 H 3.456263 3.635133 3.826858 2.150592 2.484047 14 H 2.744804 2.810965 2.698327 2.162015 3.054448 15 C 2.563011 3.463543 2.874951 3.094464 3.134513 16 H 3.491062 4.254811 3.838067 4.097065 3.973635 17 H 2.825412 3.807467 2.708441 3.419430 3.751729 18 H 2.820489 3.774979 3.266888 2.772598 2.615251 19 O 2.437251 2.641367 3.379501 3.017567 2.583596 20 O 2.783540 2.440837 3.764661 3.441592 3.040442 21 O 2.445319 3.354280 2.601348 1.425407 1.999292 22 H 2.702792 3.564312 2.478158 1.947635 2.794906 11 12 13 14 15 11 C 0.000000 12 H 1.089866 0.000000 13 H 1.088859 1.770532 0.000000 14 H 1.093733 1.765410 1.771789 0.000000 15 C 4.581251 5.045684 5.195229 4.944743 0.000000 16 H 5.587877 5.964460 6.193834 5.997007 1.089600 17 H 4.808791 5.411208 5.434761 4.948867 1.089388 18 H 4.281753 4.840859 4.691007 4.788067 1.086540 19 O 4.213473 4.160583 4.908799 4.870718 2.343385 20 O 4.247946 3.864157 5.016020 4.906023 3.544058 21 O 2.422257 3.364326 2.628498 2.752892 3.019200 22 H 2.519101 3.551236 2.765270 2.449660 3.542817 16 17 18 19 20 16 H 0.000000 17 H 1.770402 0.000000 18 H 1.777164 1.758177 0.000000 19 O 2.576389 3.315614 2.580271 0.000000 20 O 3.800778 4.410935 3.808923 1.301760 0.000000 21 O 4.058308 3.045789 2.467542 3.850028 4.592862 22 H 4.613618 3.296057 3.183218 4.541645 5.204978 21 22 21 O 0.000000 22 H 0.958913 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.066440 0.510763 0.716891 2 6 0 2.111775 0.250319 1.172579 3 1 0 2.179641 -0.754524 1.585051 4 1 0 1.913827 0.950624 1.984068 5 6 0 0.995887 0.334925 0.148754 6 6 0 -0.328587 -0.123377 0.747474 7 1 0 -0.176566 -1.136251 1.123101 8 1 0 -0.544802 0.507870 1.614450 9 6 0 -1.537708 -0.113049 -0.184199 10 1 0 -1.236031 -0.463894 -1.171331 11 6 0 -2.643628 -1.008187 0.345056 12 1 0 -2.311003 -2.044631 0.399373 13 1 0 -3.513107 -0.954165 -0.308168 14 1 0 -2.943936 -0.698468 1.350115 15 6 0 0.956139 1.684778 -0.536691 16 1 0 1.936009 1.919301 -0.951519 17 1 0 0.692685 2.451542 0.190928 18 1 0 0.212095 1.708172 -1.328157 19 8 0 1.336849 -0.586376 -0.970706 20 8 0 1.418037 -1.828644 -0.590235 21 8 0 -2.022499 1.208475 -0.408562 22 1 0 -2.457610 1.503572 0.393380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2637737 1.1414821 0.9571225 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4987550521 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4837685337 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000607 -0.000621 -0.000487 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050079681 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000203960 -0.000015113 0.000240977 2 6 0.000716851 0.000382394 0.000497808 3 1 0.000082675 0.000085854 0.000147537 4 1 0.000155231 -0.000102127 -0.000038516 5 6 0.000815502 -0.001115122 -0.003160625 6 6 0.000043986 -0.000168010 0.000648458 7 1 -0.000082380 0.000387062 0.000232047 8 1 -0.000127444 -0.000163394 0.000009444 9 6 -0.000980112 0.002185418 -0.000034019 10 1 0.000143614 -0.000330643 -0.000124612 11 6 -0.000586852 -0.000948133 -0.000566523 12 1 -0.000199513 -0.000002253 0.000077032 13 1 -0.000215182 -0.000174026 0.000174345 14 1 0.000041701 0.000035128 0.000031614 15 6 -0.000027852 0.001192008 0.000566478 16 1 -0.000013313 0.000168585 -0.000080720 17 1 -0.000057033 0.000185597 -0.000388357 18 1 0.000305269 0.000269666 -0.000063171 19 8 -0.000245481 -0.004143297 0.004647626 20 8 0.000485386 0.002862395 -0.003124594 21 8 -0.000542826 -0.001181071 0.000835272 22 1 0.000083815 0.000589084 -0.000527499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647626 RMS 0.001124531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005512110 RMS 0.000796951 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-03 DEPred=-1.60D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4245D-01 Trust test= 9.37D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00257 0.00292 0.00371 0.00382 Eigenvalues --- 0.00417 0.01192 0.03115 0.03691 0.04143 Eigenvalues --- 0.04671 0.04715 0.05566 0.05586 0.05609 Eigenvalues --- 0.05634 0.05753 0.05813 0.06207 0.06875 Eigenvalues --- 0.07310 0.08899 0.12609 0.15956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16110 0.16217 0.16882 Eigenvalues --- 0.17037 0.20183 0.22073 0.24561 0.28569 Eigenvalues --- 0.28969 0.29470 0.29671 0.30741 0.32909 Eigenvalues --- 0.33709 0.33813 0.34084 0.34129 0.34147 Eigenvalues --- 0.34191 0.34213 0.34225 0.34249 0.34357 Eigenvalues --- 0.34595 0.36542 0.39804 0.52318 0.57971 RFO step: Lambda=-3.06175780D-04 EMin= 2.35873825D-03 Quartic linear search produced a step of -0.05893. Iteration 1 RMS(Cart)= 0.02631098 RMS(Int)= 0.00025798 Iteration 2 RMS(Cart)= 0.00040455 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00007 0.00066 -0.00156 -0.00090 2.05783 R2 2.05663 -0.00002 0.00061 -0.00169 -0.00107 2.05556 R3 2.05982 -0.00012 0.00065 -0.00208 -0.00143 2.05840 R4 2.86627 0.00141 0.00137 0.00083 0.00219 2.86846 R5 2.88004 0.00234 0.00161 0.00335 0.00496 2.88500 R6 2.86187 0.00160 0.00133 0.00149 0.00282 2.86469 R7 2.81451 -0.00029 0.00185 -0.00580 -0.00395 2.81057 R8 2.06155 -0.00029 0.00059 -0.00238 -0.00179 2.05976 R9 2.06739 -0.00006 0.00063 -0.00186 -0.00123 2.06616 R10 2.88460 0.00187 0.00151 0.00212 0.00363 2.88823 R11 2.06018 0.00026 0.00051 -0.00065 -0.00014 2.06004 R12 2.86868 0.00124 0.00132 0.00043 0.00175 2.87043 R13 2.69363 -0.00044 0.00137 -0.00470 -0.00333 2.69030 R14 2.05955 -0.00005 0.00069 -0.00199 -0.00130 2.05825 R15 2.05765 0.00006 0.00069 -0.00169 -0.00099 2.05665 R16 2.06686 0.00003 0.00068 -0.00173 -0.00105 2.06580 R17 2.05905 0.00005 0.00066 -0.00160 -0.00095 2.05810 R18 2.05864 -0.00011 0.00064 -0.00201 -0.00138 2.05727 R19 2.05326 -0.00016 0.00057 -0.00195 -0.00138 2.05189 R20 2.45997 -0.00362 0.00202 -0.01087 -0.00884 2.45113 R21 1.81208 -0.00029 0.00136 -0.00414 -0.00278 1.80930 A1 1.90139 -0.00023 -0.00028 -0.00014 -0.00042 1.90098 A2 1.89330 -0.00024 -0.00027 -0.00070 -0.00096 1.89234 A3 1.92732 0.00039 0.00018 0.00204 0.00222 1.92954 A4 1.89902 -0.00017 -0.00020 -0.00093 -0.00113 1.89789 A5 1.93179 0.00015 0.00029 0.00010 0.00039 1.93218 A6 1.91037 0.00008 0.00025 -0.00043 -0.00018 1.91019 A7 1.93629 0.00004 0.00020 -0.00235 -0.00218 1.93412 A8 1.95470 -0.00043 -0.00011 -0.00571 -0.00582 1.94887 A9 1.88013 -0.00009 -0.00019 0.00056 0.00038 1.88052 A10 2.00758 0.00006 0.00027 -0.00128 -0.00104 2.00654 A11 1.88411 0.00026 -0.00002 0.00610 0.00607 1.89018 A12 1.78971 0.00018 -0.00022 0.00396 0.00374 1.79345 A13 1.86854 -0.00064 -0.00010 -0.00231 -0.00241 1.86612 A14 1.88553 -0.00033 -0.00005 0.00059 0.00053 1.88606 A15 2.03372 0.00183 0.00056 0.00752 0.00808 2.04180 A16 1.86544 0.00013 -0.00034 -0.00297 -0.00332 1.86212 A17 1.90373 -0.00041 -0.00015 -0.00098 -0.00113 1.90260 A18 1.89994 -0.00068 0.00000 -0.00266 -0.00267 1.89727 A19 1.90846 -0.00025 -0.00001 -0.00334 -0.00336 1.90510 A20 1.93936 0.00021 0.00047 0.00044 0.00090 1.94026 A21 1.95168 0.00043 0.00022 0.00439 0.00461 1.95629 A22 1.90447 -0.00020 -0.00023 -0.00431 -0.00455 1.89992 A23 1.82343 0.00008 -0.00061 0.00241 0.00180 1.82523 A24 1.93242 -0.00030 0.00008 0.00020 0.00028 1.93270 A25 1.93456 0.00025 0.00023 0.00091 0.00114 1.93570 A26 1.92125 0.00044 0.00010 0.00265 0.00274 1.92400 A27 1.93203 -0.00022 0.00037 -0.00272 -0.00235 1.92968 A28 1.89736 -0.00027 -0.00026 -0.00009 -0.00035 1.89700 A29 1.88315 -0.00008 -0.00024 -0.00040 -0.00064 1.88251 A30 1.89439 -0.00014 -0.00023 -0.00039 -0.00062 1.89377 A31 1.91831 0.00007 0.00013 -0.00023 -0.00010 1.91821 A32 1.90858 0.00050 0.00025 0.00267 0.00293 1.91151 A33 1.94642 0.00035 0.00030 0.00115 0.00145 1.94787 A34 1.89681 -0.00026 -0.00026 -0.00060 -0.00086 1.89595 A35 1.91119 -0.00031 -0.00021 -0.00201 -0.00222 1.90897 A36 1.88154 -0.00037 -0.00023 -0.00102 -0.00125 1.88029 A37 1.96590 0.00551 0.00095 0.01817 0.01912 1.98503 A38 1.88389 0.00132 0.00063 0.00606 0.00669 1.89057 D1 3.07052 0.00018 -0.00012 0.00092 0.00079 3.07131 D2 -0.94334 -0.00005 0.00033 -0.00761 -0.00728 -0.95062 D3 1.01184 -0.00011 -0.00009 -0.00547 -0.00556 1.00627 D4 0.96353 0.00011 -0.00008 -0.00032 -0.00041 0.96312 D5 -3.05033 -0.00012 0.00037 -0.00885 -0.00848 -3.05881 D6 -1.09515 -0.00018 -0.00005 -0.00671 -0.00677 -1.10191 D7 -1.12948 0.00018 -0.00018 0.00105 0.00086 -1.12863 D8 1.13984 -0.00006 0.00027 -0.00749 -0.00721 1.13263 D9 3.09502 -0.00011 -0.00015 -0.00534 -0.00550 3.08952 D10 -0.98775 -0.00002 0.00107 -0.00733 -0.00626 -0.99401 D11 1.01578 -0.00035 0.00060 -0.01163 -0.01104 1.00474 D12 -3.12332 -0.00022 0.00096 -0.00934 -0.00838 -3.13170 D13 3.05431 0.00049 0.00081 0.00387 0.00468 3.05899 D14 -1.22535 0.00016 0.00033 -0.00044 -0.00011 -1.22546 D15 0.91874 0.00029 0.00069 0.00185 0.00255 0.92129 D16 1.06851 0.00006 0.00094 -0.00430 -0.00336 1.06515 D17 3.07204 -0.00027 0.00047 -0.00861 -0.00815 3.06389 D18 -1.06706 -0.00014 0.00083 -0.00632 -0.00549 -1.07255 D19 0.93144 0.00001 0.00004 -0.01026 -0.01022 0.92122 D20 -1.14945 -0.00002 0.00013 -0.01102 -0.01090 -1.16035 D21 3.05441 -0.00010 0.00007 -0.01220 -0.01214 3.04228 D22 -3.11983 -0.00026 0.00046 -0.01986 -0.01939 -3.13923 D23 1.08245 -0.00029 0.00055 -0.02062 -0.02007 1.06239 D24 -0.99686 -0.00037 0.00049 -0.02180 -0.02131 -1.01818 D25 -1.07966 0.00021 0.00043 -0.01061 -0.01018 -1.08984 D26 3.12263 0.00017 0.00051 -0.01137 -0.01085 3.11178 D27 1.04331 0.00009 0.00045 -0.01255 -0.01209 1.03121 D28 1.08102 0.00004 -0.00088 -0.03762 -0.03849 1.04253 D29 -1.01103 -0.00011 -0.00099 -0.03852 -0.03950 -1.05053 D30 -3.13763 -0.00040 -0.00118 -0.04193 -0.04312 3.10244 D31 0.69695 -0.00002 0.00006 -0.03736 -0.03730 0.65965 D32 2.80027 -0.00030 0.00006 -0.04464 -0.04458 2.75569 D33 -1.31387 -0.00021 0.00069 -0.04080 -0.04011 -1.35397 D34 -1.42012 -0.00014 -0.00009 -0.03885 -0.03894 -1.45906 D35 0.68319 -0.00041 -0.00009 -0.04614 -0.04623 0.63697 D36 2.85224 -0.00033 0.00054 -0.04229 -0.04175 2.81049 D37 2.83353 0.00031 0.00040 -0.03330 -0.03291 2.80063 D38 -1.34634 0.00003 0.00040 -0.04058 -0.04019 -1.38653 D39 0.82271 0.00011 0.00103 -0.03674 -0.03571 0.78700 D40 -1.08535 0.00032 0.00011 0.00311 0.00322 -1.08213 D41 3.09809 0.00021 0.00023 0.00090 0.00112 3.09921 D42 1.00367 0.00024 0.00021 0.00142 0.00163 1.00530 D43 1.02032 0.00002 0.00024 -0.00359 -0.00335 1.01697 D44 -1.07943 -0.00010 0.00035 -0.00580 -0.00545 -1.08488 D45 3.10934 -0.00007 0.00034 -0.00528 -0.00494 3.10440 D46 3.01791 -0.00017 -0.00058 -0.00306 -0.00363 3.01428 D47 0.91817 -0.00029 -0.00046 -0.00527 -0.00573 0.91243 D48 -1.17625 -0.00026 -0.00048 -0.00475 -0.00522 -1.18148 D49 -1.26792 -0.00007 -0.00095 0.00585 0.00490 -1.26302 D50 2.95299 -0.00004 -0.00068 0.00617 0.00549 2.95848 D51 0.90501 0.00030 -0.00011 0.00980 0.00969 0.91469 Item Value Threshold Converged? Maximum Force 0.005512 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.082736 0.001800 NO RMS Displacement 0.026255 0.001200 NO Predicted change in Energy=-1.617955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.066757 0.488738 0.728761 2 6 0 2.105764 0.248498 1.181097 3 1 0 2.158343 -0.748833 1.612118 4 1 0 1.912051 0.964661 1.978634 5 6 0 0.995800 0.329219 0.148836 6 6 0 -0.338560 -0.102449 0.752072 7 1 0 -0.199775 -1.111645 1.139775 8 1 0 -0.544760 0.539136 1.613059 9 6 0 -1.555134 -0.087393 -0.172961 10 1 0 -1.253110 -0.418971 -1.166546 11 6 0 -2.646905 -1.009640 0.341587 12 1 0 -2.300709 -2.041840 0.373510 13 1 0 -3.521268 -0.954857 -0.304135 14 1 0 -2.944837 -0.724482 1.353987 15 6 0 0.977161 1.674981 -0.548744 16 1 0 1.965166 1.899192 -0.948386 17 1 0 0.706434 2.451050 0.165121 18 1 0 0.249151 1.697831 -1.354017 19 8 0 1.334314 -0.608252 -0.955058 20 8 0 1.452179 -1.842511 -0.574103 21 8 0 -2.059696 1.228815 -0.372428 22 1 0 -2.491222 1.511189 0.434261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088959 0.000000 3 H 1.771191 1.087756 0.000000 4 H 1.766927 1.089256 1.769480 0.000000 5 C 2.156531 1.517926 2.157521 2.142770 0.000000 6 C 3.456332 2.506381 2.718827 2.776406 1.526678 7 H 3.660655 2.677164 2.432173 3.078075 2.118360 8 H 3.718545 2.701173 2.994266 2.520047 2.135729 9 C 4.744145 3.917712 4.172999 4.213971 2.604685 10 H 4.803892 4.151984 4.412232 4.671706 2.710648 11 C 5.919542 4.987539 4.977216 5.230857 3.885743 12 H 5.944723 5.031386 4.805119 5.418747 4.066862 13 H 6.822970 5.942850 5.997704 6.198108 4.717832 14 H 6.164583 5.146373 5.109763 5.180034 4.253386 15 C 2.721324 2.510169 3.455342 2.786792 1.515929 16 H 2.452694 2.698010 3.688569 3.073046 2.146715 17 H 3.120815 2.800280 3.800144 2.636606 2.141534 18 H 3.706586 3.460402 4.292917 3.795963 2.165445 19 O 2.653298 2.427408 2.699848 3.378517 1.487287 20 O 3.120744 2.807173 2.544477 3.822063 2.333952 21 O 5.295361 4.552528 5.063730 4.622990 3.227544 22 H 5.658911 4.825394 5.302217 4.698148 3.692945 6 7 8 9 10 6 C 0.000000 7 H 1.089978 0.000000 8 H 1.093366 1.751596 0.000000 9 C 1.528386 2.146943 2.145521 0.000000 10 H 2.148879 2.628388 3.024224 1.090126 0.000000 11 C 2.513951 2.576035 2.904198 1.518967 2.136824 12 H 2.784704 2.422055 3.358761 2.162030 2.470413 13 H 3.460029 3.625158 3.842818 2.152994 2.485049 14 H 2.746253 2.780494 2.724742 2.160723 3.050961 15 C 2.565638 3.464327 2.877461 3.108005 3.120965 16 H 3.493605 4.255882 3.835425 4.115862 3.972251 17 H 2.820794 3.803152 2.705075 3.416531 3.721581 18 H 2.832317 3.783344 3.282744 2.799530 2.602457 19 O 2.443079 2.644836 3.382697 3.038401 2.602944 20 O 2.827243 2.490080 3.800485 3.505038 3.113848 21 O 2.449299 3.350196 2.590916 1.423647 1.999100 22 H 2.709019 3.553552 2.474504 1.949472 2.796608 11 12 13 14 15 11 C 0.000000 12 H 1.089177 0.000000 13 H 1.088333 1.769321 0.000000 14 H 1.093175 1.763992 1.770512 0.000000 15 C 4.597144 5.040808 5.216488 4.975930 0.000000 16 H 5.603261 5.956243 6.217847 6.024344 1.089100 17 H 4.822074 5.410397 5.449208 4.982890 1.088660 18 H 4.311915 4.844716 4.728115 4.837607 1.085811 19 O 4.206246 4.127186 4.911264 4.863778 2.346444 20 O 4.281899 3.875807 5.059248 4.929632 3.549512 21 O 2.421840 3.363285 2.628551 2.753062 3.074517 22 H 2.527331 3.558651 2.772653 2.459651 3.608713 16 17 18 19 20 16 H 0.000000 17 H 1.768856 0.000000 18 H 1.774765 1.756196 0.000000 19 O 2.585594 3.317885 2.579683 0.000000 20 O 3.795206 4.420097 3.819629 1.297080 0.000000 21 O 4.120758 3.071529 2.552306 3.903021 4.669795 22 H 4.682057 3.343767 3.277563 4.588786 5.273947 21 22 21 O 0.000000 22 H 0.957442 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.059889 0.530634 0.727868 2 6 0 2.100671 0.279700 1.178163 3 1 0 2.164920 -0.715051 1.613543 4 1 0 1.895024 0.996580 1.972060 5 6 0 0.993080 0.341557 0.142058 6 6 0 -0.337450 -0.105051 0.742873 7 1 0 -0.186708 -1.110717 1.135259 8 1 0 -0.554811 0.537357 1.600495 9 6 0 -1.551128 -0.109804 -0.186065 10 1 0 -1.241583 -0.441531 -1.177284 11 6 0 -2.632378 -1.044135 0.328896 12 1 0 -2.272796 -2.071564 0.366261 13 1 0 -3.505297 -1.003513 -0.319819 14 1 0 -2.937283 -0.758691 1.339137 15 6 0 0.959064 1.684040 -0.561236 16 1 0 1.945331 1.919520 -0.958684 17 1 0 0.675894 2.459462 0.148494 18 1 0 0.233418 1.693987 -1.368901 19 8 0 1.347403 -0.595986 -0.956801 20 8 0 1.480196 -1.826996 -0.570282 21 8 0 -2.072240 1.198831 -0.392669 22 1 0 -2.510028 1.478882 0.411451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2605436 1.1282525 0.9451004 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.2538226785 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.2388549822 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.003548 0.001661 -0.005382 Ang= 0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050154334 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000322276 0.000001467 -0.000141555 2 6 0.000032462 0.000019251 0.000538554 3 1 0.000155034 -0.000286263 0.000219888 4 1 -0.000002813 0.000246608 0.000276878 5 6 0.000759208 -0.000605401 -0.000549164 6 6 0.000297203 -0.000307721 -0.000007184 7 1 0.000207947 -0.000602333 0.000290259 8 1 0.000101539 0.000133915 0.000275957 9 6 -0.000390269 0.000792471 -0.000521729 10 1 0.000129125 0.000012350 -0.000502599 11 6 -0.000133148 -0.000310911 0.000047994 12 1 0.000074342 -0.000380185 0.000029241 13 1 -0.000297269 0.000050528 -0.000193109 14 1 -0.000196136 0.000040269 0.000438395 15 6 -0.000287628 -0.000034924 0.000399394 16 1 0.000158513 0.000161853 -0.000374951 17 1 -0.000189176 0.000102421 0.000204508 18 1 -0.000559568 0.000024284 -0.000653860 19 8 -0.000475847 0.000706699 -0.000106904 20 8 -0.000564066 0.000276424 0.000510643 21 8 0.001270306 -0.000548630 -0.001115327 22 1 -0.000412038 0.000507828 0.000934671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270306 RMS 0.000422775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001929997 RMS 0.000444395 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.47D-05 DEPred=-1.62D-04 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.52D-01 DXMaxT set to 3.42D-01 ITU= 0 1 0 Eigenvalues --- 0.00249 0.00259 0.00369 0.00374 0.00381 Eigenvalues --- 0.00432 0.01175 0.03065 0.03677 0.04072 Eigenvalues --- 0.04702 0.04763 0.05550 0.05575 0.05596 Eigenvalues --- 0.05628 0.05749 0.05793 0.06205 0.07194 Eigenvalues --- 0.07463 0.08999 0.12676 0.15508 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16060 0.16158 0.16940 Eigenvalues --- 0.17146 0.20216 0.21910 0.25863 0.28586 Eigenvalues --- 0.28875 0.29469 0.29705 0.30340 0.33703 Eigenvalues --- 0.33763 0.34011 0.34129 0.34146 0.34189 Eigenvalues --- 0.34205 0.34213 0.34235 0.34351 0.34431 Eigenvalues --- 0.36002 0.36768 0.39781 0.52248 0.55349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.45829728D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65462 0.34538 Iteration 1 RMS(Cart)= 0.01981222 RMS(Int)= 0.00021472 Iteration 2 RMS(Cart)= 0.00028077 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 0.00034 0.00031 -0.00001 0.00030 2.05813 R2 2.05556 0.00036 0.00037 -0.00010 0.00027 2.05583 R3 2.05840 0.00037 0.00049 -0.00032 0.00018 2.05857 R4 2.86846 0.00098 -0.00076 0.00345 0.00269 2.87116 R5 2.88500 -0.00053 -0.00171 0.00201 0.00030 2.88530 R6 2.86469 0.00043 -0.00097 0.00268 0.00171 2.86640 R7 2.81057 -0.00116 0.00136 -0.00504 -0.00368 2.80688 R8 2.05976 0.00069 0.00062 0.00004 0.00066 2.06042 R9 2.06616 0.00028 0.00042 -0.00034 0.00008 2.06624 R10 2.88823 0.00050 -0.00125 0.00341 0.00216 2.89039 R11 2.06004 0.00049 0.00005 0.00078 0.00082 2.06086 R12 2.87043 0.00087 -0.00061 0.00293 0.00232 2.87276 R13 2.69030 -0.00032 0.00115 -0.00280 -0.00165 2.68865 R14 2.05825 0.00038 0.00045 -0.00020 0.00025 2.05850 R15 2.05665 0.00036 0.00034 -0.00005 0.00029 2.05694 R16 2.06580 0.00047 0.00036 0.00013 0.00050 2.06630 R17 2.05810 0.00032 0.00033 -0.00009 0.00023 2.05833 R18 2.05727 0.00025 0.00048 -0.00049 -0.00001 2.05726 R19 2.05189 0.00086 0.00048 0.00061 0.00109 2.05298 R20 2.45113 -0.00016 0.00305 -0.00617 -0.00312 2.44801 R21 1.80930 0.00112 0.00096 -0.00061 0.00035 1.80965 A1 1.90098 -0.00012 0.00014 -0.00087 -0.00073 1.90025 A2 1.89234 -0.00002 0.00033 -0.00080 -0.00047 1.89187 A3 1.92954 -0.00003 -0.00077 0.00122 0.00045 1.92999 A4 1.89789 -0.00010 0.00039 -0.00091 -0.00052 1.89737 A5 1.93218 0.00022 -0.00014 0.00115 0.00102 1.93320 A6 1.91019 0.00005 0.00006 0.00013 0.00019 1.91038 A7 1.93412 0.00032 0.00075 0.00025 0.00101 1.93512 A8 1.94887 0.00037 0.00201 -0.00052 0.00149 1.95036 A9 1.88052 0.00024 -0.00013 0.00365 0.00351 1.88402 A10 2.00654 -0.00065 0.00036 -0.00473 -0.00436 2.00219 A11 1.89018 -0.00044 -0.00210 -0.00042 -0.00252 1.88766 A12 1.79345 0.00018 -0.00129 0.00254 0.00124 1.79469 A13 1.86612 0.00069 0.00083 0.00178 0.00262 1.86874 A14 1.88606 0.00033 -0.00018 -0.00141 -0.00160 1.88446 A15 2.04180 -0.00193 -0.00279 -0.00068 -0.00347 2.03833 A16 1.86212 -0.00030 0.00115 -0.00144 -0.00029 1.86183 A17 1.90260 0.00068 0.00039 0.00310 0.00350 1.90610 A18 1.89727 0.00064 0.00092 -0.00145 -0.00053 1.89674 A19 1.90510 0.00010 0.00116 -0.00233 -0.00117 1.90393 A20 1.94026 0.00024 -0.00031 0.00214 0.00183 1.94209 A21 1.95629 -0.00071 -0.00159 0.00042 -0.00118 1.95511 A22 1.89992 -0.00010 0.00157 -0.00217 -0.00060 1.89932 A23 1.82523 -0.00014 -0.00062 -0.00142 -0.00204 1.82319 A24 1.93270 0.00060 -0.00010 0.00294 0.00285 1.93555 A25 1.93570 0.00006 -0.00039 0.00102 0.00062 1.93633 A26 1.92400 -0.00005 -0.00095 0.00154 0.00060 1.92459 A27 1.92968 0.00014 0.00081 -0.00099 -0.00018 1.92950 A28 1.89700 -0.00001 0.00012 -0.00031 -0.00018 1.89682 A29 1.88251 -0.00009 0.00022 -0.00063 -0.00041 1.88210 A30 1.89377 -0.00006 0.00022 -0.00071 -0.00050 1.89327 A31 1.91821 0.00036 0.00004 0.00162 0.00165 1.91986 A32 1.91151 -0.00016 -0.00101 0.00136 0.00035 1.91186 A33 1.94787 -0.00006 -0.00050 0.00034 -0.00016 1.94771 A34 1.89595 0.00003 0.00030 0.00026 0.00056 1.89651 A35 1.90897 -0.00019 0.00077 -0.00237 -0.00160 1.90737 A36 1.88029 0.00002 0.00043 -0.00127 -0.00083 1.87945 A37 1.98503 -0.00165 -0.00661 0.00843 0.00183 1.98685 A38 1.89057 0.00025 -0.00231 0.00539 0.00308 1.89365 D1 3.07131 0.00001 -0.00027 -0.00300 -0.00327 3.06804 D2 -0.95062 -0.00030 0.00251 -0.00963 -0.00712 -0.95774 D3 1.00627 0.00022 0.00192 -0.00483 -0.00291 1.00336 D4 0.96312 0.00004 0.00014 -0.00348 -0.00333 0.95979 D5 -3.05881 -0.00027 0.00293 -0.01010 -0.00718 -3.06599 D6 -1.10191 0.00025 0.00234 -0.00531 -0.00297 -1.10489 D7 -1.12863 0.00000 -0.00030 -0.00316 -0.00345 -1.13208 D8 1.13263 -0.00032 0.00249 -0.00978 -0.00729 1.12533 D9 3.08952 0.00021 0.00190 -0.00499 -0.00309 3.08643 D10 -0.99401 -0.00004 0.00216 -0.01295 -0.01079 -1.00479 D11 1.00474 0.00011 0.00381 -0.01441 -0.01059 0.99414 D12 -3.13170 -0.00016 0.00289 -0.01798 -0.01509 3.13640 D13 3.05899 -0.00028 -0.00162 -0.00846 -0.01007 3.04892 D14 -1.22546 -0.00013 0.00004 -0.00992 -0.00988 -1.23534 D15 0.92129 -0.00040 -0.00088 -0.01349 -0.01437 0.90692 D16 1.06515 0.00016 0.00116 -0.00863 -0.00747 1.05768 D17 3.06389 0.00031 0.00281 -0.01009 -0.00728 3.05661 D18 -1.07255 0.00005 0.00189 -0.01367 -0.01177 -1.08432 D19 0.92122 0.00018 0.00353 -0.00288 0.00065 0.92187 D20 -1.16035 0.00003 0.00376 -0.00501 -0.00125 -1.16160 D21 3.04228 0.00015 0.00419 -0.00454 -0.00034 3.04193 D22 -3.13923 0.00040 0.00670 -0.00704 -0.00035 -3.13957 D23 1.06239 0.00024 0.00693 -0.00918 -0.00225 1.06014 D24 -1.01818 0.00036 0.00736 -0.00870 -0.00134 -1.01952 D25 -1.08984 -0.00035 0.00352 -0.00827 -0.00476 -1.09460 D26 3.11178 -0.00050 0.00375 -0.01041 -0.00666 3.10511 D27 1.03121 -0.00038 0.00418 -0.00993 -0.00575 1.02546 D28 1.04253 0.00020 0.01329 0.03892 0.05221 1.09474 D29 -1.05053 -0.00007 0.01364 0.03680 0.05044 -1.00008 D30 3.10244 0.00081 0.01489 0.04111 0.05601 -3.12474 D31 0.65965 0.00013 0.01288 0.01595 0.02883 0.68848 D32 2.75569 0.00021 0.01540 0.01307 0.02847 2.78416 D33 -1.35397 0.00065 0.01385 0.01887 0.03272 -1.32126 D34 -1.45906 0.00004 0.01345 0.01156 0.02501 -1.43405 D35 0.63697 0.00012 0.01597 0.00869 0.02465 0.66162 D36 2.81049 0.00057 0.01442 0.01448 0.02890 2.83939 D37 2.80063 -0.00031 0.01136 0.01238 0.02374 2.82437 D38 -1.38653 -0.00023 0.01388 0.00950 0.02339 -1.36314 D39 0.78700 0.00021 0.01233 0.01530 0.02763 0.81463 D40 -1.08213 -0.00019 -0.00111 -0.00016 -0.00127 -1.08340 D41 3.09921 -0.00018 -0.00039 -0.00146 -0.00184 3.09737 D42 1.00530 -0.00016 -0.00056 -0.00093 -0.00149 1.00381 D43 1.01697 0.00001 0.00116 -0.00313 -0.00197 1.01500 D44 -1.08488 0.00002 0.00188 -0.00442 -0.00254 -1.08742 D45 3.10440 0.00004 0.00171 -0.00390 -0.00219 3.10221 D46 3.01428 0.00011 0.00125 -0.00446 -0.00321 3.01108 D47 0.91243 0.00012 0.00198 -0.00575 -0.00378 0.90866 D48 -1.18148 0.00014 0.00180 -0.00523 -0.00343 -1.18491 D49 -1.26302 -0.00011 -0.00169 0.00584 0.00415 -1.25887 D50 2.95848 0.00022 -0.00190 0.00925 0.00736 2.96584 D51 0.91469 0.00013 -0.00335 0.01117 0.00782 0.92252 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.070582 0.001800 NO RMS Displacement 0.019839 0.001200 NO Predicted change in Energy=-7.449509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070903 0.505763 0.734040 2 6 0 2.111402 0.257303 1.185484 3 1 0 2.173620 -0.738687 1.618681 4 1 0 1.910604 0.972879 1.981923 5 6 0 1.000628 0.326390 0.151153 6 6 0 -0.330154 -0.120966 0.751250 7 1 0 -0.186598 -1.133616 1.129068 8 1 0 -0.538441 0.511024 1.618862 9 6 0 -1.546847 -0.097246 -0.175334 10 1 0 -1.247367 -0.440920 -1.166053 11 6 0 -2.653198 -1.001400 0.343791 12 1 0 -2.322414 -2.038545 0.382587 13 1 0 -3.526576 -0.937985 -0.302735 14 1 0 -2.947987 -0.705849 1.354412 15 6 0 0.962106 1.674529 -0.542979 16 1 0 1.946203 1.916095 -0.942487 17 1 0 0.677955 2.444421 0.172346 18 1 0 0.234219 1.688432 -1.349346 19 8 0 1.345938 -0.603875 -0.954107 20 8 0 1.416380 -1.845321 -0.590808 21 8 0 -2.029360 1.224133 -0.388460 22 1 0 -2.453872 1.525879 0.415150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089117 0.000000 3 H 1.770978 1.087900 0.000000 4 H 1.766834 1.089350 1.769345 0.000000 5 C 2.158233 1.519352 2.159614 2.144230 0.000000 6 C 3.458363 2.508554 2.720827 2.780657 1.526835 7 H 3.668096 2.686753 2.442605 3.092401 2.120717 8 H 3.716222 2.697009 2.986144 2.518521 2.134711 9 C 4.744912 3.919223 4.179929 4.213418 2.603016 10 H 4.811863 4.159155 4.421149 4.677752 2.716115 11 C 5.932046 4.999419 4.999253 5.235413 3.892375 12 H 5.973683 5.057102 4.840648 5.435531 4.085228 13 H 6.832718 5.952335 6.018620 6.199515 4.722313 14 H 6.170891 5.153020 5.128525 5.178591 4.254987 15 C 2.728337 2.513363 3.458924 2.786950 1.516833 16 H 2.462668 2.703173 3.695831 3.072962 2.148796 17 H 3.130511 2.804408 3.802772 2.638073 2.142574 18 H 3.712947 3.463712 4.296669 3.797319 2.166573 19 O 2.656434 2.430105 2.706006 3.380129 1.485339 20 O 3.165480 2.838889 2.584548 3.847785 2.332313 21 O 5.271503 4.534089 5.054336 4.604906 3.205925 22 H 5.627208 4.800460 5.290598 4.670036 3.666339 6 7 8 9 10 6 C 0.000000 7 H 1.090328 0.000000 8 H 1.093410 1.751723 0.000000 9 C 1.529529 2.150768 2.146162 0.000000 10 H 2.149349 2.621572 3.027296 1.090561 0.000000 11 C 2.517483 2.591960 2.895760 1.520197 2.137785 12 H 2.789645 2.436768 3.348318 2.163660 2.471116 13 H 3.463454 3.639201 3.836809 2.154623 2.487405 14 H 2.749352 2.803396 2.712310 2.161877 3.052054 15 C 2.562961 3.464238 2.877315 3.093411 3.121717 16 H 3.492873 4.259216 3.835126 4.104079 3.975474 17 H 2.816491 3.803303 2.703710 3.395687 3.717979 18 H 2.829300 3.779362 3.285354 2.781932 2.600545 19 O 2.439412 2.639870 3.378469 3.038316 2.607050 20 O 2.797303 2.456428 3.775755 3.465415 3.065746 21 O 2.448577 3.355241 2.600135 1.422773 1.997139 22 H 2.708364 3.566948 2.479461 1.950871 2.797168 11 12 13 14 15 11 C 0.000000 12 H 1.089309 0.000000 13 H 1.088488 1.769437 0.000000 14 H 1.093437 1.764048 1.770533 0.000000 15 C 4.584472 5.042982 5.199154 4.955312 0.000000 16 H 5.596497 5.967922 6.205349 6.008613 1.089224 17 H 4.795795 5.398462 5.417051 4.946608 1.088653 18 H 4.294076 4.840075 4.705001 4.813452 1.086388 19 O 4.223228 4.159547 4.927201 4.876212 2.346802 20 O 4.259947 3.868257 5.033792 4.912227 3.549366 21 O 2.424533 3.365332 2.631303 2.757953 3.029125 22 H 2.536131 3.566996 2.781488 2.471229 3.550917 16 17 18 19 20 16 H 0.000000 17 H 1.769304 0.000000 18 H 1.774331 1.756122 0.000000 19 O 2.590502 3.317711 2.578140 0.000000 20 O 3.814792 4.419226 3.802669 1.295429 0.000000 21 O 4.073188 3.022111 2.502532 3.879975 4.619049 22 H 4.621267 3.272768 3.219581 4.566100 5.230276 21 22 21 O 0.000000 22 H 0.957627 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067891 0.532655 0.726029 2 6 0 2.109753 0.281196 1.178706 3 1 0 2.178463 -0.710867 1.619860 4 1 0 1.903393 1.001683 1.969275 5 6 0 0.999373 0.334415 0.143016 6 6 0 -0.328792 -0.117301 0.745642 7 1 0 -0.178586 -1.125905 1.131613 8 1 0 -0.542124 0.520117 1.608041 9 6 0 -1.544864 -0.109319 -0.182024 10 1 0 -1.242223 -0.458790 -1.169750 11 6 0 -2.645396 -1.016908 0.343437 12 1 0 -2.307522 -2.051412 0.390733 13 1 0 -3.518663 -0.964645 -0.304236 14 1 0 -2.943032 -0.715368 1.351450 15 6 0 0.952149 1.676697 -0.561847 16 1 0 1.934888 1.921844 -0.962518 17 1 0 0.662131 2.450277 0.147115 18 1 0 0.224841 1.679180 -1.368851 19 8 0 1.351968 -0.602210 -0.954547 20 8 0 1.430646 -1.840214 -0.581330 21 8 0 -2.036275 1.206972 -0.406021 22 1 0 -2.463504 1.512169 0.394840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2546933 1.1355645 0.9510317 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7560483544 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7410546159 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001419 -0.001053 0.003822 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050189017 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000194711 0.000023528 -0.000190778 2 6 -0.000133566 -0.000216532 -0.000302437 3 1 0.000021274 -0.000429632 0.000154090 4 1 -0.000055724 0.000173439 0.000200480 5 6 -0.000564955 -0.000228313 -0.000032791 6 6 -0.000305775 0.000157012 0.000349602 7 1 -0.000086158 -0.000215014 0.000005269 8 1 -0.000047645 0.000191669 0.000323618 9 6 0.000194837 -0.000130280 -0.000442173 10 1 0.000091514 -0.000059112 -0.000224623 11 6 0.000232448 0.000212963 0.000283047 12 1 0.000167040 -0.000244798 -0.000014480 13 1 -0.000136116 0.000098358 -0.000217365 14 1 -0.000161429 0.000029583 0.000264762 15 6 0.000269908 -0.000196063 -0.000124327 16 1 0.000310694 0.000074391 -0.000142289 17 1 -0.000064976 0.000070320 0.000201461 18 1 -0.000007583 -0.000021873 -0.000156313 19 8 0.000104002 0.001939714 -0.001184365 20 8 0.000217708 -0.001152694 0.001111949 21 8 0.000082866 -0.000312513 -0.000712723 22 1 -0.000323075 0.000235846 0.000850384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939714 RMS 0.000420753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001688917 RMS 0.000288083 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.47D-05 DEPred=-7.45D-05 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.30D-01 DXMaxT set to 3.42D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00254 0.00258 0.00369 0.00375 0.00403 Eigenvalues --- 0.00549 0.01142 0.03213 0.03813 0.04108 Eigenvalues --- 0.04712 0.04775 0.05540 0.05579 0.05595 Eigenvalues --- 0.05626 0.05745 0.05772 0.06279 0.07277 Eigenvalues --- 0.08199 0.09024 0.12665 0.15444 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16021 0.16094 0.16181 0.17041 Eigenvalues --- 0.17623 0.20346 0.23749 0.25090 0.28331 Eigenvalues --- 0.28824 0.29467 0.29684 0.30330 0.33714 Eigenvalues --- 0.33785 0.34107 0.34130 0.34144 0.34197 Eigenvalues --- 0.34205 0.34219 0.34237 0.34351 0.34728 Eigenvalues --- 0.35018 0.37625 0.39663 0.53858 0.55434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.76309181D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54775 0.30740 0.14485 Iteration 1 RMS(Cart)= 0.00691846 RMS(Int)= 0.00006935 Iteration 2 RMS(Cart)= 0.00007859 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 0.00026 -0.00001 0.00064 0.00063 2.05877 R2 2.05583 0.00046 0.00003 0.00090 0.00093 2.05677 R3 2.05857 0.00027 0.00013 0.00056 0.00069 2.05926 R4 2.87116 -0.00006 -0.00154 0.00180 0.00027 2.87143 R5 2.88530 0.00045 -0.00085 0.00145 0.00060 2.88590 R6 2.86640 0.00002 -0.00118 0.00139 0.00020 2.86660 R7 2.80688 -0.00036 0.00224 -0.00258 -0.00034 2.80654 R8 2.06042 0.00019 -0.00004 0.00070 0.00066 2.06109 R9 2.06624 0.00038 0.00014 0.00068 0.00082 2.06706 R10 2.89039 0.00001 -0.00150 0.00168 0.00018 2.89057 R11 2.06086 0.00025 -0.00035 0.00093 0.00058 2.06144 R12 2.87276 -0.00002 -0.00131 0.00162 0.00031 2.87307 R13 2.68865 -0.00001 0.00123 -0.00088 0.00035 2.68900 R14 2.05850 0.00028 0.00008 0.00064 0.00071 2.05921 R15 2.05694 0.00024 0.00001 0.00061 0.00063 2.05757 R16 2.06630 0.00030 -0.00007 0.00081 0.00074 2.06704 R17 2.05833 0.00035 0.00003 0.00073 0.00077 2.05910 R18 2.05726 0.00020 0.00021 0.00034 0.00055 2.05781 R19 2.05298 0.00012 -0.00029 0.00086 0.00057 2.05354 R20 2.44801 0.00143 0.00269 -0.00065 0.00204 2.45004 R21 1.80965 0.00093 0.00024 0.00123 0.00147 1.81112 A1 1.90025 0.00004 0.00039 -0.00053 -0.00014 1.90011 A2 1.89187 0.00006 0.00035 -0.00010 0.00025 1.89212 A3 1.92999 -0.00012 -0.00053 -0.00006 -0.00059 1.92940 A4 1.89737 0.00001 0.00040 -0.00023 0.00017 1.89754 A5 1.93320 -0.00002 -0.00052 0.00056 0.00004 1.93324 A6 1.91038 0.00003 -0.00006 0.00034 0.00028 1.91066 A7 1.93512 -0.00029 -0.00014 -0.00017 -0.00031 1.93482 A8 1.95036 0.00007 0.00017 0.00077 0.00095 1.95131 A9 1.88402 -0.00021 -0.00164 -0.00037 -0.00202 1.88201 A10 2.00219 0.00036 0.00212 -0.00021 0.00192 2.00410 A11 1.88766 0.00024 0.00026 -0.00020 0.00007 1.88772 A12 1.79469 -0.00019 -0.00110 0.00013 -0.00097 1.79372 A13 1.86874 -0.00007 -0.00084 0.00043 -0.00040 1.86834 A14 1.88446 -0.00003 0.00064 0.00010 0.00075 1.88522 A15 2.03833 0.00026 0.00040 -0.00095 -0.00054 2.03778 A16 1.86183 0.00004 0.00061 -0.00045 0.00016 1.86199 A17 1.90610 -0.00024 -0.00142 0.00019 -0.00123 1.90487 A18 1.89674 0.00002 0.00063 0.00068 0.00131 1.89805 A19 1.90393 0.00009 0.00101 -0.00013 0.00088 1.90481 A20 1.94209 -0.00037 -0.00096 -0.00027 -0.00122 1.94087 A21 1.95511 0.00026 -0.00013 -0.00013 -0.00026 1.95485 A22 1.89932 0.00014 0.00093 -0.00012 0.00081 1.90013 A23 1.82319 0.00000 0.00066 -0.00020 0.00046 1.82365 A24 1.93555 -0.00009 -0.00133 0.00084 -0.00048 1.93506 A25 1.93633 -0.00012 -0.00045 0.00005 -0.00040 1.93593 A26 1.92459 -0.00019 -0.00067 -0.00023 -0.00090 1.92370 A27 1.92950 0.00019 0.00042 0.00059 0.00101 1.93052 A28 1.89682 0.00012 0.00013 0.00001 0.00014 1.89696 A29 1.88210 0.00000 0.00028 -0.00013 0.00014 1.88225 A30 1.89327 0.00001 0.00032 -0.00030 0.00001 1.89328 A31 1.91986 0.00002 -0.00073 0.00099 0.00026 1.92011 A32 1.91186 -0.00014 -0.00058 -0.00005 -0.00063 1.91123 A33 1.94771 0.00003 -0.00014 0.00014 0.00000 1.94771 A34 1.89651 0.00006 -0.00013 0.00040 0.00028 1.89678 A35 1.90737 -0.00004 0.00104 -0.00125 -0.00021 1.90717 A36 1.87945 0.00008 0.00056 -0.00025 0.00031 1.87976 A37 1.98685 -0.00169 -0.00360 -0.00145 -0.00504 1.98181 A38 1.89365 -0.00018 -0.00236 0.00160 -0.00076 1.89289 D1 3.06804 -0.00013 0.00137 -0.00378 -0.00241 3.06562 D2 -0.95774 0.00018 0.00427 -0.00356 0.00071 -0.95703 D3 1.00336 -0.00013 0.00212 -0.00322 -0.00109 1.00227 D4 0.95979 -0.00008 0.00157 -0.00344 -0.00187 0.95792 D5 -3.06599 0.00023 0.00447 -0.00322 0.00125 -3.06474 D6 -1.10489 -0.00008 0.00232 -0.00288 -0.00055 -1.10544 D7 -1.13208 -0.00011 0.00144 -0.00372 -0.00229 -1.13436 D8 1.12533 0.00020 0.00434 -0.00351 0.00084 1.12617 D9 3.08643 -0.00011 0.00219 -0.00316 -0.00097 3.08547 D10 -1.00479 0.00012 0.00578 0.00160 0.00738 -0.99741 D11 0.99414 0.00012 0.00639 0.00134 0.00773 1.00187 D12 3.13640 0.00031 0.00804 0.00165 0.00969 -3.13710 D13 3.04892 -0.00003 0.00388 0.00085 0.00472 3.05364 D14 -1.23534 -0.00003 0.00448 0.00059 0.00507 -1.23026 D15 0.90692 0.00015 0.00613 0.00090 0.00703 0.91395 D16 1.05768 -0.00016 0.00387 0.00093 0.00479 1.06247 D17 3.05661 -0.00016 0.00447 0.00067 0.00514 3.06175 D18 -1.08432 0.00003 0.00612 0.00098 0.00710 -1.07722 D19 0.92187 -0.00011 0.00119 -0.00387 -0.00269 0.91919 D20 -1.16160 -0.00011 0.00214 -0.00494 -0.00280 -1.16440 D21 3.04193 -0.00013 0.00191 -0.00469 -0.00277 3.03916 D22 -3.13957 -0.00014 0.00297 -0.00360 -0.00064 -3.14021 D23 1.06014 -0.00014 0.00392 -0.00467 -0.00075 1.05939 D24 -1.01952 -0.00016 0.00369 -0.00441 -0.00072 -1.02024 D25 -1.09460 0.00021 0.00363 -0.00385 -0.00023 -1.09483 D26 3.10511 0.00021 0.00458 -0.00492 -0.00034 3.10477 D27 1.02546 0.00019 0.00435 -0.00467 -0.00031 1.02515 D28 1.09474 -0.00030 -0.01804 -0.01133 -0.02937 1.06538 D29 -1.00008 0.00002 -0.01709 -0.01081 -0.02790 -1.02798 D30 -3.12474 -0.00041 -0.01909 -0.01054 -0.02963 3.12882 D31 0.68848 -0.00007 -0.00763 0.00186 -0.00577 0.68271 D32 2.78416 -0.00008 -0.00642 0.00146 -0.00496 2.77920 D33 -1.32126 -0.00028 -0.00899 0.00226 -0.00672 -1.32798 D34 -1.43405 0.00002 -0.00567 0.00182 -0.00385 -1.43791 D35 0.66162 0.00002 -0.00445 0.00141 -0.00304 0.65858 D36 2.83939 -0.00019 -0.00702 0.00222 -0.00481 2.83459 D37 2.82437 0.00009 -0.00597 0.00188 -0.00410 2.82028 D38 -1.36314 0.00009 -0.00476 0.00147 -0.00328 -1.36642 D39 0.81463 -0.00012 -0.00732 0.00227 -0.00505 0.80958 D40 -1.08340 -0.00002 0.00011 -0.00048 -0.00037 -1.08377 D41 3.09737 0.00004 0.00067 -0.00037 0.00030 3.09767 D42 1.00381 0.00003 0.00044 -0.00023 0.00021 1.00402 D43 1.01500 -0.00005 0.00138 -0.00089 0.00048 1.01549 D44 -1.08742 0.00000 0.00194 -0.00078 0.00115 -1.08626 D45 3.10221 0.00000 0.00171 -0.00064 0.00107 3.10327 D46 3.01108 -0.00001 0.00198 -0.00074 0.00124 3.01231 D47 0.90866 0.00004 0.00254 -0.00063 0.00191 0.91057 D48 -1.18491 0.00003 0.00231 -0.00049 0.00182 -1.18308 D49 -1.25887 0.00025 -0.00258 0.00576 0.00317 -1.25570 D50 2.96584 0.00001 -0.00412 0.00610 0.00198 2.96782 D51 0.92252 -0.00012 -0.00494 0.00595 0.00100 0.92352 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.039416 0.001800 NO RMS Displacement 0.006929 0.001200 NO Predicted change in Energy=-2.479993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070393 0.495563 0.728923 2 6 0 2.110410 0.251700 1.182651 3 1 0 2.168317 -0.745812 1.614179 4 1 0 1.915350 0.967347 1.980950 5 6 0 0.997877 0.328461 0.150546 6 6 0 -0.333612 -0.115668 0.752281 7 1 0 -0.190578 -1.127506 1.133472 8 1 0 -0.542220 0.519505 1.618036 9 6 0 -1.549289 -0.096547 -0.175895 10 1 0 -1.248261 -0.439875 -1.166603 11 6 0 -2.652824 -1.003650 0.344563 12 1 0 -2.318132 -2.039883 0.384812 13 1 0 -3.525906 -0.943941 -0.303271 14 1 0 -2.949930 -0.707889 1.354870 15 6 0 0.965039 1.677076 -0.543190 16 1 0 1.950423 1.914969 -0.942837 17 1 0 0.683872 2.447635 0.173037 18 1 0 0.237104 1.694280 -1.349853 19 8 0 1.338990 -0.601704 -0.955857 20 8 0 1.437238 -1.838879 -0.580790 21 8 0 -2.036415 1.223289 -0.389321 22 1 0 -2.460700 1.523967 0.415735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089452 0.000000 3 H 1.771562 1.088394 0.000000 4 H 1.767562 1.089715 1.770149 0.000000 5 C 2.158185 1.519494 2.160142 2.144833 0.000000 6 C 3.458525 2.508669 2.720220 2.782153 1.527154 7 H 3.664962 2.683128 2.437449 3.088942 2.120946 8 H 3.720493 2.701430 2.991330 2.524266 2.135866 9 C 4.744549 3.919224 4.176901 4.217531 2.602931 10 H 4.808205 4.156674 4.415807 4.679294 2.714841 11 C 5.928793 4.996669 4.992175 5.237443 3.890988 12 H 5.965157 5.049741 4.828477 5.432629 4.081648 13 H 6.829990 5.950259 6.011660 6.203060 4.721184 14 H 6.171256 5.153398 5.124952 5.183565 4.255538 15 C 2.728875 2.514378 3.460131 2.788923 1.516941 16 H 2.462484 2.703656 3.696697 3.073719 2.149381 17 H 3.132902 2.806503 3.805072 2.641276 2.142429 18 H 3.712917 3.464663 4.297572 3.799893 2.166895 19 O 2.653343 2.428292 2.704373 3.379192 1.485157 20 O 3.135627 2.816630 2.558742 3.829622 2.329217 21 O 5.278214 4.539960 5.056792 4.615207 3.209221 22 H 5.634598 4.806441 5.293011 4.680762 3.668967 6 7 8 9 10 6 C 0.000000 7 H 1.090679 0.000000 8 H 1.093843 1.752455 0.000000 9 C 1.529624 2.150213 2.147532 0.000000 10 H 2.150305 2.623333 3.028716 1.090869 0.000000 11 C 2.516643 2.588508 2.897652 1.520363 2.138753 12 H 2.788540 2.432984 3.350399 2.163808 2.472153 13 H 3.462799 3.636254 3.838682 2.154372 2.487387 14 H 2.749357 2.799843 2.715294 2.163048 3.053741 15 C 2.564892 3.465881 2.877968 3.098788 3.125511 16 H 3.494814 4.260469 3.836490 4.108817 3.978308 17 H 2.818035 3.803779 2.703518 3.403178 3.723639 18 H 2.832066 3.783159 3.285698 2.788627 2.606628 19 O 2.439582 2.642223 3.379495 3.034086 2.600860 20 O 2.807569 2.468710 3.783525 3.481236 3.084201 21 O 2.448592 3.354438 2.599503 1.422958 1.997866 22 H 2.706691 3.563553 2.476901 1.951093 2.798299 11 12 13 14 15 11 C 0.000000 12 H 1.089686 0.000000 13 H 1.088819 1.770103 0.000000 14 H 1.093831 1.764763 1.771129 0.000000 15 C 4.589481 5.045412 5.205371 4.961620 0.000000 16 H 5.600502 5.968590 6.210684 6.014341 1.089629 17 H 4.803575 5.403211 5.426960 4.955661 1.088944 18 H 4.301344 4.845851 4.713364 4.821113 1.086687 19 O 4.217492 4.152144 4.920387 4.872943 2.345840 20 O 4.275804 3.882731 5.050815 4.926780 3.547721 21 O 2.424419 3.365552 2.631136 2.757927 3.039461 22 H 2.535907 3.566834 2.782482 2.470324 3.560712 16 17 18 19 20 16 H 0.000000 17 H 1.770045 0.000000 18 H 1.774775 1.756798 0.000000 19 O 2.589915 3.316933 2.577000 0.000000 20 O 3.806023 4.417014 3.809855 1.296507 0.000000 21 O 4.084076 3.035660 2.512637 3.878778 4.634630 22 H 4.632128 3.286396 3.228693 4.564799 5.243636 21 22 21 O 0.000000 22 H 0.958405 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.066079 0.523169 0.724146 2 6 0 2.107776 0.272001 1.177439 3 1 0 2.173932 -0.723940 1.611404 4 1 0 1.905609 0.987808 1.973824 5 6 0 0.995728 0.336585 0.143979 6 6 0 -0.332477 -0.117737 0.745363 7 1 0 -0.181018 -1.127379 1.129115 8 1 0 -0.547561 0.517641 1.609381 9 6 0 -1.547274 -0.111446 -0.184141 10 1 0 -1.242189 -0.454480 -1.173709 11 6 0 -2.643401 -1.026924 0.337311 12 1 0 -2.299709 -2.060092 0.380382 13 1 0 -3.516272 -0.976387 -0.311586 14 1 0 -2.944169 -0.731373 1.346595 15 6 0 0.951853 1.683210 -0.553003 16 1 0 1.935551 1.928759 -0.952173 17 1 0 0.663191 2.452980 0.161088 18 1 0 0.224666 1.692136 -1.360473 19 8 0 1.346148 -0.593186 -0.959843 20 8 0 1.454800 -1.828562 -0.581726 21 8 0 -2.045685 1.203571 -0.401226 22 1 0 -2.473449 1.502438 0.402663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601332 1.1327085 0.9494796 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6302549967 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6152739256 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002497 0.000319 -0.001516 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050214853 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000017310 0.000004699 -0.000060590 2 6 -0.000090833 0.000059063 0.000089002 3 1 -0.000017710 -0.000001711 -0.000030635 4 1 -0.000010581 0.000055230 0.000020274 5 6 0.000186590 -0.000146065 -0.000226874 6 6 -0.000103340 0.000010722 0.000074537 7 1 0.000012148 -0.000054363 -0.000017798 8 1 -0.000021700 0.000023566 0.000048790 9 6 0.000015684 0.000089696 -0.000076681 10 1 0.000032617 0.000000961 0.000020521 11 6 0.000055380 0.000037200 0.000076758 12 1 0.000037898 -0.000033488 -0.000012101 13 1 -0.000018028 0.000028026 -0.000039852 14 1 -0.000016288 0.000009848 0.000009746 15 6 0.000034252 0.000007936 0.000135274 16 1 0.000044851 -0.000012422 -0.000002268 17 1 -0.000029880 0.000023952 0.000022015 18 1 0.000030120 -0.000044028 -0.000025403 19 8 -0.000100216 0.000720459 -0.000234894 20 8 0.000000553 -0.000662350 0.000234300 21 8 -0.000082307 -0.000141032 -0.000167081 22 1 0.000023479 0.000024098 0.000162962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720459 RMS 0.000144518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000699511 RMS 0.000082400 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.58D-05 DEPred=-2.48D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 5.7592D-01 1.7123D-01 Trust test= 1.04D+00 RLast= 5.71D-02 DXMaxT set to 3.42D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00255 0.00271 0.00363 0.00371 0.00400 Eigenvalues --- 0.00610 0.01103 0.03162 0.03878 0.04119 Eigenvalues --- 0.04712 0.04759 0.05530 0.05578 0.05590 Eigenvalues --- 0.05625 0.05744 0.05778 0.06287 0.07288 Eigenvalues --- 0.08293 0.09022 0.12671 0.15800 0.15902 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16017 0.16107 0.16295 0.17150 Eigenvalues --- 0.17504 0.20182 0.23713 0.26224 0.27923 Eigenvalues --- 0.28686 0.29467 0.29748 0.30535 0.33660 Eigenvalues --- 0.33741 0.34034 0.34123 0.34131 0.34162 Eigenvalues --- 0.34198 0.34213 0.34229 0.34303 0.34609 Eigenvalues --- 0.34919 0.37478 0.40152 0.52030 0.56615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.47093854D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85774 0.03659 0.06078 0.04489 Iteration 1 RMS(Cart)= 0.00417636 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00004 -0.00008 0.00032 0.00024 2.05901 R2 2.05677 -0.00001 -0.00011 0.00026 0.00014 2.05691 R3 2.05926 0.00005 -0.00005 0.00032 0.00027 2.05953 R4 2.87143 -0.00007 -0.00042 0.00044 0.00002 2.87144 R5 2.88590 0.00009 -0.00034 0.00082 0.00048 2.88638 R6 2.86660 -0.00008 -0.00034 0.00026 -0.00008 2.86653 R7 2.80654 -0.00006 0.00062 -0.00101 -0.00039 2.80615 R8 2.06109 0.00005 -0.00008 0.00035 0.00026 2.06135 R9 2.06706 0.00006 -0.00007 0.00037 0.00030 2.06736 R10 2.89057 -0.00003 -0.00042 0.00054 0.00012 2.89069 R11 2.06144 -0.00001 -0.00016 0.00028 0.00012 2.06156 R12 2.87307 -0.00005 -0.00037 0.00041 0.00004 2.87312 R13 2.68900 -0.00009 0.00027 -0.00049 -0.00022 2.68879 R14 2.05921 0.00004 -0.00007 0.00032 0.00025 2.05946 R15 2.05757 0.00004 -0.00008 0.00031 0.00023 2.05780 R16 2.06704 0.00002 -0.00011 0.00031 0.00020 2.06724 R17 2.05910 0.00004 -0.00009 0.00034 0.00025 2.05935 R18 2.05781 0.00004 -0.00002 0.00021 0.00020 2.05800 R19 2.05354 0.00000 -0.00013 0.00028 0.00015 2.05369 R20 2.45004 0.00070 0.00044 0.00075 0.00118 2.45123 R21 1.81112 0.00013 -0.00012 0.00062 0.00050 1.81163 A1 1.90011 0.00004 0.00012 -0.00010 0.00002 1.90013 A2 1.89212 0.00003 0.00006 0.00008 0.00013 1.89226 A3 1.92940 -0.00006 -0.00006 -0.00043 -0.00049 1.92891 A4 1.89754 0.00003 0.00008 0.00024 0.00032 1.89786 A5 1.93324 -0.00003 -0.00013 0.00004 -0.00009 1.93315 A6 1.91066 0.00000 -0.00005 0.00018 0.00012 1.91079 A7 1.93482 -0.00004 0.00003 -0.00052 -0.00048 1.93433 A8 1.95131 -0.00011 -0.00003 -0.00056 -0.00059 1.95072 A9 1.88201 0.00010 -0.00010 0.00075 0.00065 1.88266 A10 2.00410 0.00012 0.00023 0.00034 0.00058 2.00468 A11 1.88772 -0.00007 -0.00002 -0.00027 -0.00028 1.88744 A12 1.79372 0.00000 -0.00016 0.00038 0.00022 1.79394 A13 1.86834 -0.00006 -0.00011 -0.00056 -0.00067 1.86767 A14 1.88522 0.00000 0.00004 0.00055 0.00059 1.88581 A15 2.03778 0.00009 0.00008 0.00013 0.00021 2.03800 A16 1.86199 0.00002 0.00016 -0.00013 0.00003 1.86202 A17 1.90487 -0.00004 -0.00014 -0.00054 -0.00069 1.90419 A18 1.89805 -0.00002 -0.00001 0.00051 0.00050 1.89855 A19 1.90481 0.00001 0.00015 -0.00001 0.00014 1.90494 A20 1.94087 -0.00011 -0.00006 -0.00071 -0.00077 1.94010 A21 1.95485 0.00011 -0.00004 0.00048 0.00043 1.95528 A22 1.90013 0.00004 0.00015 0.00001 0.00016 1.90029 A23 1.82365 0.00000 0.00007 0.00035 0.00042 1.82407 A24 1.93506 -0.00004 -0.00024 -0.00006 -0.00030 1.93476 A25 1.93593 -0.00003 -0.00006 -0.00013 -0.00020 1.93574 A26 1.92370 -0.00004 -0.00006 -0.00033 -0.00039 1.92331 A27 1.93052 0.00002 -0.00002 0.00032 0.00030 1.93081 A28 1.89696 0.00003 0.00002 0.00012 0.00014 1.89710 A29 1.88225 0.00002 0.00005 0.00012 0.00017 1.88242 A30 1.89328 0.00001 0.00008 -0.00009 -0.00001 1.89328 A31 1.92011 -0.00003 -0.00021 0.00008 -0.00012 1.91999 A32 1.91123 0.00002 -0.00008 0.00023 0.00015 1.91137 A33 1.94771 -0.00004 -0.00005 -0.00021 -0.00026 1.94746 A34 1.89678 0.00002 -0.00006 0.00030 0.00024 1.89703 A35 1.90717 0.00002 0.00030 -0.00052 -0.00022 1.90694 A36 1.87976 0.00002 0.00010 0.00013 0.00023 1.88000 A37 1.98181 -0.00010 -0.00033 -0.00061 -0.00094 1.98087 A38 1.89289 -0.00010 -0.00052 0.00004 -0.00048 1.89241 D1 3.06562 -0.00004 0.00065 -0.00236 -0.00171 3.06392 D2 -0.95703 0.00000 0.00098 -0.00279 -0.00181 -0.95884 D3 1.00227 0.00001 0.00071 -0.00220 -0.00148 1.00078 D4 0.95792 -0.00002 0.00064 -0.00198 -0.00135 0.95657 D5 -3.06474 0.00002 0.00096 -0.00241 -0.00145 -3.06618 D6 -1.10544 0.00002 0.00070 -0.00182 -0.00112 -1.10656 D7 -1.13436 -0.00004 0.00065 -0.00242 -0.00177 -1.13613 D8 1.12617 0.00000 0.00098 -0.00284 -0.00187 1.12430 D9 3.08547 0.00000 0.00071 -0.00225 -0.00154 3.08392 D10 -0.99741 -0.00005 0.00037 0.00089 0.00126 -0.99615 D11 1.00187 -0.00006 0.00052 0.00074 0.00125 1.00312 D12 -3.13710 -0.00002 0.00059 0.00196 0.00255 -3.13455 D13 3.05364 0.00003 0.00018 0.00183 0.00202 3.05566 D14 -1.23026 0.00003 0.00033 0.00168 0.00201 -1.22826 D15 0.91395 0.00007 0.00040 0.00290 0.00330 0.91726 D16 1.06247 0.00000 0.00026 0.00134 0.00160 1.06407 D17 3.06175 0.00000 0.00040 0.00119 0.00159 3.06334 D18 -1.07722 0.00004 0.00048 0.00241 0.00289 -1.07433 D19 0.91919 0.00004 0.00077 -0.00392 -0.00315 0.91604 D20 -1.16440 0.00003 0.00102 -0.00448 -0.00346 -1.16786 D21 3.03916 0.00001 0.00098 -0.00466 -0.00369 3.03547 D22 -3.14021 -0.00001 0.00100 -0.00485 -0.00385 3.13913 D23 1.05939 -0.00003 0.00124 -0.00541 -0.00416 1.05523 D24 -1.02024 -0.00004 0.00120 -0.00559 -0.00439 -1.02463 D25 -1.09483 -0.00003 0.00099 -0.00476 -0.00376 -1.09859 D26 3.10477 -0.00004 0.00124 -0.00532 -0.00408 3.10069 D27 1.02515 -0.00006 0.00120 -0.00550 -0.00430 1.02084 D28 1.06538 0.00005 0.00039 0.00751 0.00789 1.07327 D29 -1.02798 0.00008 0.00041 0.00785 0.00826 -1.01972 D30 3.12882 -0.00003 0.00023 0.00738 0.00761 3.13643 D31 0.68271 -0.00002 -0.00055 -0.00430 -0.00486 0.67786 D32 2.77920 -0.00003 -0.00030 -0.00474 -0.00504 2.77416 D33 -1.32798 -0.00008 -0.00070 -0.00500 -0.00570 -1.33368 D34 -1.43791 0.00002 -0.00035 -0.00322 -0.00357 -1.44147 D35 0.65858 0.00001 -0.00010 -0.00366 -0.00375 0.65483 D36 2.83459 -0.00004 -0.00050 -0.00391 -0.00441 2.83018 D37 2.82028 0.00003 -0.00045 -0.00305 -0.00350 2.81677 D38 -1.36642 0.00002 -0.00020 -0.00349 -0.00369 -1.37011 D39 0.80958 -0.00003 -0.00060 -0.00375 -0.00434 0.80524 D40 -1.08377 0.00002 0.00004 -0.00004 0.00001 -1.08376 D41 3.09767 0.00002 0.00010 0.00012 0.00022 3.09789 D42 1.00402 0.00003 0.00005 0.00024 0.00029 1.00431 D43 1.01549 -0.00002 0.00029 -0.00049 -0.00020 1.01529 D44 -1.08626 -0.00001 0.00035 -0.00033 0.00002 -1.08624 D45 3.10327 0.00000 0.00030 -0.00021 0.00009 3.10336 D46 3.01231 -0.00002 0.00033 -0.00009 0.00024 3.01255 D47 0.91057 -0.00001 0.00038 0.00007 0.00045 0.91102 D48 -1.18308 -0.00001 0.00034 0.00018 0.00052 -1.18256 D49 -1.25570 0.00010 -0.00111 0.00589 0.00478 -1.25092 D50 2.96782 0.00004 -0.00131 0.00545 0.00415 2.97197 D51 0.92352 0.00001 -0.00140 0.00527 0.00387 0.92739 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.026473 0.001800 NO RMS Displacement 0.004177 0.001200 NO Predicted change in Energy=-2.709648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070750 0.491897 0.727996 2 6 0 2.110177 0.251383 1.182566 3 1 0 2.165443 -0.745730 1.615551 4 1 0 1.917133 0.969054 1.979729 5 6 0 0.997965 0.329424 0.150200 6 6 0 -0.334244 -0.112463 0.752640 7 1 0 -0.191524 -1.123912 1.135379 8 1 0 -0.542900 0.524137 1.617533 9 6 0 -1.549706 -0.095487 -0.175965 10 1 0 -1.247598 -0.437054 -1.167023 11 6 0 -2.650360 -1.006412 0.343990 12 1 0 -2.312268 -2.041720 0.383198 13 1 0 -3.523596 -0.948691 -0.304023 14 1 0 -2.948568 -0.712459 1.354614 15 6 0 0.968037 1.678027 -0.543602 16 1 0 1.954984 1.915335 -0.940088 17 1 0 0.684642 2.448861 0.171611 18 1 0 0.242964 1.695178 -1.352943 19 8 0 1.336785 -0.601693 -0.955830 20 8 0 1.423229 -1.840423 -0.580822 21 8 0 -2.041177 1.222887 -0.387697 22 1 0 -2.463026 1.522301 0.419424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089579 0.000000 3 H 1.771738 1.088470 0.000000 4 H 1.767865 1.089856 1.770529 0.000000 5 C 2.157935 1.519502 2.160143 2.145036 0.000000 6 C 3.458300 2.508468 2.719205 2.782827 1.527409 7 H 3.663227 2.681696 2.434930 3.088669 2.120766 8 H 3.721664 2.702297 2.991269 2.526045 2.136644 9 C 4.744552 3.919269 4.175485 4.218915 2.603374 10 H 4.806472 4.155619 4.414391 4.679179 2.713874 11 C 5.926508 4.994794 4.987663 5.238331 3.890024 12 H 5.959445 5.045328 4.821637 5.431529 4.078511 13 H 6.828305 5.948909 6.007589 6.204418 4.720636 14 H 6.170520 5.152620 5.120772 5.185876 4.255732 15 C 2.728602 2.513852 3.459816 2.787585 1.516901 16 H 2.460409 2.701570 3.695517 3.069562 2.149355 17 H 3.135727 2.807684 3.805673 2.641620 2.142579 18 H 3.711410 3.464077 4.297198 3.799579 2.166736 19 O 2.652893 2.428706 2.705442 3.379580 1.484951 20 O 3.141185 2.820831 2.563842 3.833214 2.328836 21 O 5.283079 4.543488 5.058074 4.619238 3.213097 22 H 5.637342 4.807473 5.291258 4.682566 3.670680 6 7 8 9 10 6 C 0.000000 7 H 1.090819 0.000000 8 H 1.094000 1.752713 0.000000 9 C 1.529688 2.149869 2.148075 0.000000 10 H 2.150508 2.624523 3.028901 1.090933 0.000000 11 C 2.516055 2.585725 2.899290 1.520387 2.138942 12 H 2.787669 2.430165 3.352293 2.163790 2.472178 13 H 3.462337 3.633907 3.840071 2.154204 2.487309 14 H 2.749011 2.796184 2.717634 2.163364 3.054145 15 C 2.565548 3.466183 2.878350 3.101539 3.125902 16 H 3.495405 4.260526 3.836180 4.112194 3.980171 17 H 2.817110 3.802792 2.702243 3.403943 3.722096 18 H 2.834469 3.785207 3.288259 2.793819 2.608209 19 O 2.439376 2.642271 3.379779 3.032534 2.598219 20 O 2.802263 2.462958 3.780155 3.470887 3.073499 21 O 2.448908 3.353870 2.598853 1.422844 1.998130 22 H 2.704663 3.560162 2.473596 1.950867 2.798777 11 12 13 14 15 11 C 0.000000 12 H 1.089819 0.000000 13 H 1.088941 1.770396 0.000000 14 H 1.093937 1.765066 1.771310 0.000000 15 C 4.592040 5.045382 5.208821 4.965627 0.000000 16 H 5.603093 5.968149 6.214664 6.017955 1.089761 17 H 4.805296 5.402921 5.429443 4.959200 1.089049 18 H 4.306912 4.848484 4.719877 4.828401 1.086765 19 O 4.213153 4.145149 4.916153 4.869771 2.345854 20 O 4.259693 3.863133 5.034172 4.912314 3.547968 21 O 2.424096 3.365327 2.630649 2.757639 3.047430 22 H 2.536765 3.567392 2.784598 2.470726 3.567053 16 17 18 19 20 16 H 0.000000 17 H 1.770393 0.000000 18 H 1.774804 1.757094 0.000000 19 O 2.591881 3.316971 2.574832 0.000000 20 O 3.810191 4.416970 3.806530 1.297134 0.000000 21 O 4.093155 3.040712 2.524294 3.881043 4.628529 22 H 4.639133 3.290553 3.239375 4.565220 5.235588 21 22 21 O 0.000000 22 H 0.958671 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069384 0.514124 0.721918 2 6 0 2.110126 0.268408 1.176484 3 1 0 2.171878 -0.726999 1.612508 4 1 0 1.911558 0.987132 1.971338 5 6 0 0.998208 0.335732 0.143047 6 6 0 -0.331413 -0.113452 0.745808 7 1 0 -0.182074 -1.122746 1.131695 8 1 0 -0.545092 0.524301 1.608623 9 6 0 -1.546242 -0.107585 -0.183763 10 1 0 -1.241034 -0.450051 -1.173560 11 6 0 -2.641041 -1.024456 0.338099 12 1 0 -2.295903 -2.057303 0.380678 13 1 0 -3.514148 -0.974660 -0.310745 14 1 0 -2.942038 -0.729517 1.347608 15 6 0 0.959592 1.682009 -0.554832 16 1 0 1.945199 1.924875 -0.951284 17 1 0 0.670374 2.453030 0.157844 18 1 0 0.235047 1.691765 -1.364768 19 8 0 1.344250 -0.596362 -0.959919 20 8 0 1.438877 -1.833339 -0.581120 21 8 0 -2.046558 1.206753 -0.399832 22 1 0 -2.471072 1.505695 0.406065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2576002 1.1342018 0.9500374 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6390989187 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6241142034 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000306 -0.000338 0.001182 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050215573 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028407 -0.000008106 0.000018955 2 6 0.000026775 -0.000006637 -0.000000193 3 1 -0.000007654 0.000036428 -0.000020254 4 1 0.000001162 -0.000026412 -0.000047085 5 6 -0.000057116 -0.000078909 -0.000087504 6 6 -0.000001667 -0.000037140 0.000081134 7 1 -0.000009082 0.000094053 -0.000020095 8 1 0.000016641 -0.000010071 -0.000071230 9 6 0.000001166 0.000053231 0.000070910 10 1 -0.000011232 0.000039989 0.000066412 11 6 -0.000035449 -0.000048976 -0.000019855 12 1 -0.000010211 0.000040944 -0.000009556 13 1 0.000021590 -0.000001023 0.000029354 14 1 0.000026902 0.000001693 -0.000058327 15 6 -0.000040368 0.000039440 0.000106607 16 1 -0.000054288 -0.000000643 0.000004493 17 1 0.000011400 -0.000028364 -0.000028959 18 1 -0.000034822 -0.000035062 0.000004070 19 8 -0.000019490 0.000162622 0.000097173 20 8 0.000105171 -0.000183805 -0.000029157 21 8 -0.000027312 0.000027948 -0.000005517 22 1 0.000126294 -0.000031201 -0.000081376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183805 RMS 0.000055157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000246833 RMS 0.000067844 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.21D-07 DEPred=-2.71D-06 R= 2.66D-01 Trust test= 2.66D-01 RLast= 2.50D-02 DXMaxT set to 3.42D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00252 0.00295 0.00362 0.00376 0.00418 Eigenvalues --- 0.00682 0.00920 0.03371 0.03845 0.04150 Eigenvalues --- 0.04701 0.04906 0.05517 0.05575 0.05590 Eigenvalues --- 0.05627 0.05740 0.05778 0.06472 0.07309 Eigenvalues --- 0.08207 0.09012 0.12667 0.15676 0.15883 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16053 0.16121 0.16968 0.17354 Eigenvalues --- 0.18736 0.20040 0.25731 0.25992 0.28637 Eigenvalues --- 0.29432 0.29617 0.30497 0.31526 0.33566 Eigenvalues --- 0.33757 0.33855 0.34130 0.34156 0.34187 Eigenvalues --- 0.34198 0.34213 0.34229 0.34445 0.34891 Eigenvalues --- 0.36108 0.36959 0.39731 0.48995 0.57319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.06849266D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58775 0.52041 -0.08024 -0.02879 0.00087 Iteration 1 RMS(Cart)= 0.00346406 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00003 -0.00002 0.00008 0.00006 2.05907 R2 2.05691 -0.00004 0.00005 -0.00004 0.00001 2.05692 R3 2.05953 -0.00005 -0.00003 0.00007 0.00004 2.05957 R4 2.87144 -0.00004 0.00010 -0.00009 0.00000 2.87145 R5 2.88638 -0.00013 -0.00013 0.00019 0.00006 2.88644 R6 2.86653 -0.00006 0.00010 -0.00019 -0.00010 2.86643 R7 2.80615 -0.00002 0.00002 -0.00053 -0.00050 2.80565 R8 2.06135 -0.00010 -0.00002 -0.00001 -0.00003 2.06132 R9 2.06736 -0.00007 -0.00003 0.00007 0.00004 2.06740 R10 2.89069 -0.00007 0.00003 -0.00003 0.00000 2.89069 R11 2.06156 -0.00008 0.00004 -0.00007 -0.00003 2.06153 R12 2.87312 -0.00002 0.00008 -0.00003 0.00005 2.87316 R13 2.68879 -0.00002 0.00008 -0.00038 -0.00029 2.68849 R14 2.05946 -0.00004 -0.00002 0.00007 0.00005 2.05951 R15 2.05780 -0.00004 -0.00002 0.00007 0.00005 2.05785 R16 2.06724 -0.00006 0.00001 -0.00001 0.00001 2.06725 R17 2.05935 -0.00005 -0.00001 0.00006 0.00004 2.05939 R18 2.05800 -0.00004 -0.00002 0.00003 0.00001 2.05801 R19 2.05369 0.00002 0.00003 0.00008 0.00012 2.05380 R20 2.45123 0.00017 -0.00035 0.00087 0.00053 2.45175 R21 1.81163 -0.00013 -0.00004 0.00013 0.00009 1.81172 A1 1.90013 0.00000 -0.00004 0.00004 0.00000 1.90013 A2 1.89226 0.00000 -0.00004 0.00011 0.00006 1.89232 A3 1.92891 0.00001 0.00015 -0.00034 -0.00019 1.92872 A4 1.89786 0.00001 -0.00013 0.00031 0.00018 1.89804 A5 1.93315 -0.00001 0.00007 -0.00011 -0.00004 1.93311 A6 1.91079 -0.00002 -0.00002 0.00001 0.00000 1.91078 A7 1.93433 0.00009 0.00020 -0.00020 0.00000 1.93434 A8 1.95072 0.00009 0.00039 -0.00062 -0.00023 1.95049 A9 1.88266 -0.00010 -0.00039 0.00065 0.00026 1.88292 A10 2.00468 -0.00023 -0.00015 -0.00063 -0.00078 2.00390 A11 1.88744 0.00012 0.00005 0.00054 0.00059 1.88803 A12 1.79394 0.00004 -0.00016 0.00045 0.00028 1.79423 A13 1.86767 0.00011 0.00031 0.00006 0.00037 1.86803 A14 1.88581 0.00003 -0.00021 0.00006 -0.00015 1.88566 A15 2.03800 -0.00025 -0.00025 -0.00034 -0.00059 2.03741 A16 1.86202 -0.00003 0.00000 0.00016 0.00016 1.86217 A17 1.90419 0.00009 0.00025 0.00007 0.00032 1.90451 A18 1.89855 0.00006 -0.00008 0.00003 -0.00005 1.89850 A19 1.90494 0.00000 0.00001 -0.00008 -0.00007 1.90487 A20 1.94010 0.00005 0.00023 -0.00036 -0.00012 1.93998 A21 1.95528 -0.00008 -0.00024 0.00032 0.00007 1.95535 A22 1.90029 -0.00002 0.00001 0.00002 0.00003 1.90032 A23 1.82407 -0.00002 -0.00018 0.00003 -0.00015 1.82392 A24 1.93476 0.00007 0.00015 0.00009 0.00024 1.93501 A25 1.93574 0.00000 0.00005 -0.00015 -0.00009 1.93564 A26 1.92331 0.00002 0.00008 -0.00020 -0.00012 1.92319 A27 1.93081 -0.00003 -0.00002 0.00003 0.00002 1.93083 A28 1.89710 0.00000 -0.00005 0.00014 0.00010 1.89720 A29 1.88242 0.00002 -0.00007 0.00020 0.00013 1.88255 A30 1.89328 0.00000 -0.00001 -0.00002 -0.00003 1.89325 A31 1.91999 0.00004 0.00013 0.00003 0.00016 1.92015 A32 1.91137 0.00001 -0.00012 0.00025 0.00013 1.91150 A33 1.94746 -0.00007 0.00010 -0.00050 -0.00040 1.94705 A34 1.89703 -0.00001 -0.00005 0.00025 0.00020 1.89723 A35 1.90694 0.00002 0.00003 -0.00018 -0.00015 1.90679 A36 1.88000 0.00002 -0.00008 0.00017 0.00009 1.88008 A37 1.98087 0.00025 -0.00012 0.00029 0.00017 1.98104 A38 1.89241 -0.00004 0.00019 -0.00042 -0.00022 1.89219 D1 3.06392 0.00010 0.00035 -0.00091 -0.00055 3.06336 D2 -0.95884 -0.00006 0.00063 -0.00243 -0.00179 -0.96063 D3 1.00078 -0.00003 0.00042 -0.00185 -0.00143 0.99936 D4 0.95657 0.00009 0.00026 -0.00066 -0.00040 0.95617 D5 -3.06618 -0.00007 0.00054 -0.00218 -0.00164 -3.06782 D6 -1.10656 -0.00004 0.00032 -0.00160 -0.00127 -1.10783 D7 -1.13613 0.00010 0.00038 -0.00098 -0.00060 -1.13672 D8 1.12430 -0.00007 0.00066 -0.00250 -0.00184 1.12247 D9 3.08392 -0.00003 0.00045 -0.00192 -0.00147 3.08245 D10 -0.99615 0.00000 -0.00002 -0.00129 -0.00130 -0.99745 D11 1.00312 0.00003 0.00003 -0.00105 -0.00101 1.00211 D12 -3.13455 -0.00004 -0.00042 -0.00120 -0.00162 -3.13616 D13 3.05566 -0.00002 -0.00061 0.00027 -0.00033 3.05533 D14 -1.22826 0.00002 -0.00055 0.00051 -0.00004 -1.22830 D15 0.91726 -0.00006 -0.00101 0.00036 -0.00064 0.91661 D16 1.06407 0.00000 -0.00035 -0.00028 -0.00063 1.06345 D17 3.06334 0.00003 -0.00030 -0.00004 -0.00034 3.06301 D18 -1.07433 -0.00004 -0.00075 -0.00019 -0.00094 -1.07527 D19 0.91604 -0.00001 0.00103 -0.00200 -0.00096 0.91507 D20 -1.16786 -0.00003 0.00110 -0.00248 -0.00138 -1.16924 D21 3.03547 -0.00001 0.00122 -0.00254 -0.00132 3.03415 D22 3.13913 0.00000 0.00152 -0.00336 -0.00183 3.13729 D23 1.05523 -0.00002 0.00159 -0.00384 -0.00225 1.05298 D24 -1.02463 0.00000 0.00171 -0.00390 -0.00219 -1.02681 D25 -1.09859 0.00005 0.00140 -0.00272 -0.00132 -1.09991 D26 3.10069 0.00003 0.00147 -0.00321 -0.00174 3.09896 D27 1.02084 0.00005 0.00159 -0.00327 -0.00168 1.01916 D28 1.07327 -0.00004 -0.00494 -0.00196 -0.00690 1.06637 D29 -1.01972 -0.00016 -0.00498 -0.00240 -0.00738 -1.02710 D30 3.13643 0.00004 -0.00474 -0.00217 -0.00691 3.12952 D31 0.67786 0.00005 0.00221 0.00172 0.00393 0.68179 D32 2.77416 0.00005 0.00238 0.00147 0.00384 2.77800 D33 -1.33368 0.00012 0.00257 0.00155 0.00412 -1.32956 D34 -1.44147 0.00000 0.00179 0.00182 0.00361 -1.43786 D35 0.65483 0.00001 0.00195 0.00157 0.00352 0.65834 D36 2.83018 0.00007 0.00214 0.00165 0.00379 2.83397 D37 2.81677 -0.00005 0.00169 0.00158 0.00327 2.82004 D38 -1.37011 -0.00004 0.00185 0.00132 0.00318 -1.36693 D39 0.80524 0.00003 0.00205 0.00141 0.00346 0.80870 D40 -1.08376 -0.00001 -0.00008 -0.00015 -0.00023 -1.08400 D41 3.09789 -0.00002 -0.00011 -0.00011 -0.00022 3.09767 D42 1.00431 -0.00001 -0.00014 0.00002 -0.00012 1.00419 D43 1.01529 0.00001 0.00008 -0.00046 -0.00038 1.01491 D44 -1.08624 0.00000 0.00005 -0.00042 -0.00037 -1.08661 D45 3.10336 0.00001 0.00002 -0.00029 -0.00026 3.10310 D46 3.01255 0.00000 -0.00005 -0.00037 -0.00042 3.01213 D47 0.91102 0.00000 -0.00008 -0.00032 -0.00040 0.91061 D48 -1.18256 0.00000 -0.00011 -0.00019 -0.00030 -1.18286 D49 -1.25092 0.00001 -0.00151 0.00598 0.00447 -1.24646 D50 2.97197 0.00006 -0.00130 0.00590 0.00461 2.97657 D51 0.92739 0.00006 -0.00128 0.00582 0.00454 0.93193 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.020252 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-1.968336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070233 0.492425 0.727294 2 6 0 2.109896 0.251420 1.182182 3 1 0 2.165874 -0.745579 1.615358 4 1 0 1.916448 0.969277 1.979106 5 6 0 0.997592 0.328418 0.149832 6 6 0 -0.334191 -0.114863 0.752267 7 1 0 -0.191208 -1.126699 1.133843 8 1 0 -0.542833 0.520876 1.617823 9 6 0 -1.549587 -0.096662 -0.176400 10 1 0 -1.248127 -0.440405 -1.166884 11 6 0 -2.652096 -1.004551 0.345004 12 1 0 -2.316112 -2.040522 0.385494 13 1 0 -3.525295 -0.945753 -0.303008 14 1 0 -2.949563 -0.708548 1.355252 15 6 0 0.965478 1.677704 -0.542431 16 1 0 1.952267 1.917723 -0.937738 17 1 0 0.679333 2.447150 0.173188 18 1 0 0.241275 1.693712 -1.352656 19 8 0 1.337551 -0.601100 -0.956836 20 8 0 1.433946 -1.839273 -0.581450 21 8 0 -2.038052 1.222297 -0.390398 22 1 0 -2.455686 1.525392 0.417599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089612 0.000000 3 H 1.771772 1.088477 0.000000 4 H 1.767949 1.089876 1.770666 0.000000 5 C 2.157823 1.519505 2.160119 2.145050 0.000000 6 C 3.458254 2.508496 2.719016 2.783140 1.527439 7 H 3.663856 2.682653 2.435763 3.090275 2.121058 8 H 3.721303 2.701733 2.990151 2.525797 2.136573 9 C 4.744093 3.919020 4.175660 4.218510 2.602929 10 H 4.806903 4.156086 4.414680 4.679636 2.714422 11 C 5.927237 4.995488 4.989358 5.238118 3.890388 12 H 5.961993 5.047501 4.824691 5.432592 4.080202 13 H 6.828680 5.949319 6.009126 6.203866 4.720708 14 H 6.170463 5.152632 5.122179 5.184819 4.255392 15 C 2.728935 2.513617 3.459668 2.786461 1.516850 16 H 2.460417 2.701013 3.695552 3.067379 2.149443 17 H 3.137577 2.808168 3.805676 2.641193 2.142629 18 H 3.711103 3.463720 4.296897 3.798901 2.166453 19 O 2.652221 2.428725 2.706137 3.379492 1.484685 20 O 3.134814 2.817500 2.560830 3.831085 2.328961 21 O 5.279822 4.541044 5.056538 4.616994 3.210296 22 H 5.630161 4.801263 5.286846 4.675801 3.664638 6 7 8 9 10 6 C 0.000000 7 H 1.090806 0.000000 8 H 1.094021 1.752821 0.000000 9 C 1.529687 2.150095 2.148055 0.000000 10 H 2.150442 2.623247 3.029207 1.090915 0.000000 11 C 2.515968 2.587114 2.897583 1.520412 2.138970 12 H 2.787597 2.431114 3.350211 2.163765 2.472012 13 H 3.462244 3.635027 3.838707 2.154161 2.487398 14 H 2.748859 2.798642 2.715286 2.163399 3.054170 15 C 2.564894 3.465905 2.877490 3.099662 3.126720 16 H 3.495056 4.260803 3.835048 4.111005 3.981934 17 H 2.815399 3.801723 2.700220 3.400187 3.721407 18 H 2.834221 3.784764 3.288483 2.792168 2.609078 19 O 2.439710 2.642783 3.379873 3.033003 2.599169 20 O 2.806902 2.468019 3.783485 3.478826 3.081085 21 O 2.448841 3.354389 2.600120 1.422689 1.997871 22 H 2.702439 3.560120 2.471558 1.950617 2.798774 11 12 13 14 15 11 C 0.000000 12 H 1.089845 0.000000 13 H 1.088969 1.770503 0.000000 14 H 1.093940 1.765176 1.771317 0.000000 15 C 4.590084 5.045303 5.206428 4.962151 0.000000 16 H 5.602256 5.969733 6.213378 6.015234 1.089784 17 H 4.800226 5.399719 5.423785 4.952230 1.089053 18 H 4.305145 4.848289 4.717583 4.825461 1.086826 19 O 4.216023 4.150065 4.918694 4.872027 2.345872 20 O 4.272098 3.877940 5.046780 4.923871 3.548255 21 O 2.424194 3.365311 2.630583 2.757954 3.041661 22 H 2.538593 3.568789 2.787453 2.472569 3.556574 16 17 18 19 20 16 H 0.000000 17 H 1.770540 0.000000 18 H 1.774776 1.757203 0.000000 19 O 2.592819 3.316931 2.573841 0.000000 20 O 3.809280 4.417277 3.807782 1.297413 0.000000 21 O 4.087278 3.033492 2.518632 3.878186 4.632978 22 H 4.628273 3.276845 3.230439 4.560667 5.239113 21 22 21 O 0.000000 22 H 0.958720 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.066936 0.518336 0.722632 2 6 0 2.108104 0.270747 1.177158 3 1 0 2.171703 -0.724627 1.613012 4 1 0 1.908001 0.989098 1.971991 5 6 0 0.996304 0.336016 0.143458 6 6 0 -0.332478 -0.116468 0.745677 7 1 0 -0.181701 -1.126108 1.130060 8 1 0 -0.547180 0.519825 1.609342 9 6 0 -1.547000 -0.110556 -0.184293 10 1 0 -1.241717 -0.454439 -1.173556 11 6 0 -2.642664 -1.025985 0.338355 12 1 0 -2.298337 -2.059089 0.381917 13 1 0 -3.515626 -0.975968 -0.310713 14 1 0 -2.943587 -0.729757 1.347513 15 6 0 0.953986 1.683179 -0.552384 16 1 0 1.939214 1.930154 -0.947298 17 1 0 0.660857 2.452152 0.160913 18 1 0 0.230534 1.691191 -1.363398 19 8 0 1.344956 -0.593611 -0.960410 20 8 0 1.450987 -1.829974 -0.581670 21 8 0 -2.045913 1.203833 -0.402264 22 1 0 -2.466843 1.505649 0.404500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2592998 1.1331996 0.9497745 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6314370548 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6164501655 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000270 -0.000855 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050217400 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000042084 -0.000010475 0.000038689 2 6 0.000038014 -0.000032829 0.000011229 3 1 0.000008161 0.000066334 -0.000011141 4 1 0.000002052 -0.000039419 -0.000060487 5 6 0.000038792 0.000014787 0.000077339 6 6 0.000015319 -0.000029618 -0.000078287 7 1 -0.000011011 0.000051305 -0.000020548 8 1 0.000019606 -0.000031317 -0.000052381 9 6 0.000037770 -0.000068434 0.000095869 10 1 0.000003145 0.000021724 0.000057132 11 6 -0.000051817 -0.000028852 -0.000043628 12 1 -0.000028581 0.000052006 -0.000002577 13 1 0.000034839 -0.000014573 0.000045195 14 1 0.000027859 -0.000005623 -0.000065439 15 6 -0.000005739 0.000038656 -0.000066338 16 1 -0.000052487 -0.000004519 0.000035388 17 1 0.000018772 -0.000037077 -0.000044473 18 1 0.000024987 0.000011177 0.000045592 19 8 -0.000016951 -0.000049787 0.000109643 20 8 -0.000016085 0.000061665 -0.000048276 21 8 -0.000156525 0.000058887 0.000108960 22 1 0.000111964 -0.000024019 -0.000131461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156525 RMS 0.000052588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000166462 RMS 0.000032901 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.83D-06 DEPred=-1.97D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.7592D-01 5.8783D-02 Trust test= 9.28D-01 RLast= 1.96D-02 DXMaxT set to 3.42D-01 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00256 0.00261 0.00363 0.00376 0.00418 Eigenvalues --- 0.00707 0.00807 0.03376 0.04024 0.04148 Eigenvalues --- 0.04747 0.04901 0.05553 0.05584 0.05615 Eigenvalues --- 0.05644 0.05737 0.05787 0.06470 0.07322 Eigenvalues --- 0.08336 0.09026 0.12655 0.15880 0.15918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16036 0.16110 0.16496 0.16922 0.17369 Eigenvalues --- 0.18743 0.20580 0.25485 0.27369 0.28626 Eigenvalues --- 0.29434 0.29613 0.30749 0.31924 0.33704 Eigenvalues --- 0.33821 0.34094 0.34142 0.34158 0.34197 Eigenvalues --- 0.34203 0.34226 0.34231 0.34449 0.35249 Eigenvalues --- 0.36314 0.37399 0.41333 0.53655 0.56476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.15902956D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03110 -0.00587 -0.06296 0.03756 0.00017 Iteration 1 RMS(Cart)= 0.00089265 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000144 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 2.05907 -0.00006 -0.00002 -0.00009 -0.00011 2.05896 R2 2.05692 -0.00006 -0.00003 -0.00010 -0.00013 2.05680 R3 2.05957 -0.00007 -0.00002 -0.00015 -0.00017 2.05940 R4 2.87145 -0.00001 -0.00001 0.00004 0.00003 2.87147 R5 2.88644 -0.00003 -0.00001 0.00004 0.00003 2.88647 R6 2.86643 0.00002 -0.00001 0.00011 0.00009 2.86652 R7 2.80565 -0.00006 -0.00001 -0.00057 -0.00058 2.80507 R8 2.06132 -0.00006 -0.00002 -0.00012 -0.00014 2.06119 R9 2.06740 -0.00006 -0.00002 -0.00011 -0.00013 2.06727 R10 2.89069 -0.00002 0.00000 -0.00001 -0.00002 2.89067 R11 2.06153 -0.00006 -0.00002 -0.00011 -0.00013 2.06140 R12 2.87316 -0.00001 -0.00001 0.00004 0.00003 2.87319 R13 2.68849 0.00005 -0.00003 -0.00004 -0.00007 2.68843 R14 2.05951 -0.00006 -0.00002 -0.00010 -0.00012 2.05939 R15 2.05785 -0.00006 -0.00002 -0.00010 -0.00012 2.05774 R16 2.06725 -0.00007 -0.00002 -0.00014 -0.00016 2.06709 R17 2.05939 -0.00006 -0.00002 -0.00010 -0.00012 2.05927 R18 2.05801 -0.00006 -0.00002 -0.00014 -0.00016 2.05785 R19 2.05380 -0.00005 -0.00001 -0.00007 -0.00008 2.05372 R20 2.45175 -0.00007 -0.00003 0.00003 0.00000 2.45176 R21 1.81172 -0.00017 -0.00004 -0.00018 -0.00022 1.81150 A1 1.90013 -0.00002 0.00001 -0.00004 -0.00003 1.90009 A2 1.89232 0.00000 0.00000 -0.00004 -0.00005 1.89228 A3 1.92872 0.00002 0.00000 0.00006 0.00006 1.92878 A4 1.89804 0.00000 0.00001 0.00001 0.00002 1.89807 A5 1.93311 0.00003 -0.00001 0.00023 0.00022 1.93333 A6 1.91078 -0.00003 -0.00001 -0.00022 -0.00023 1.91055 A7 1.93434 0.00001 0.00000 0.00007 0.00007 1.93441 A8 1.95049 0.00000 -0.00006 0.00011 0.00005 1.95054 A9 1.88292 0.00001 0.00010 -0.00005 0.00005 1.88296 A10 2.00390 0.00000 -0.00008 -0.00001 -0.00009 2.00382 A11 1.88803 -0.00002 0.00001 -0.00011 -0.00010 1.88793 A12 1.79423 0.00000 0.00005 -0.00003 0.00002 1.79425 A13 1.86803 -0.00002 0.00001 0.00001 0.00001 1.86805 A14 1.88566 -0.00004 -0.00002 -0.00017 -0.00019 1.88547 A15 2.03741 0.00009 0.00001 0.00030 0.00030 2.03772 A16 1.86217 0.00001 0.00000 -0.00004 -0.00004 1.86213 A17 1.90451 -0.00003 0.00004 -0.00011 -0.00007 1.90444 A18 1.89850 -0.00002 -0.00004 -0.00001 -0.00005 1.89846 A19 1.90487 -0.00002 -0.00003 -0.00018 -0.00022 1.90466 A20 1.93998 0.00005 0.00002 0.00015 0.00017 1.94015 A21 1.95535 0.00001 0.00002 0.00021 0.00023 1.95558 A22 1.90032 -0.00001 -0.00003 -0.00009 -0.00012 1.90020 A23 1.82392 0.00001 -0.00001 -0.00008 -0.00009 1.82383 A24 1.93501 -0.00003 0.00002 -0.00003 -0.00002 1.93499 A25 1.93564 0.00002 0.00001 0.00005 0.00006 1.93570 A26 1.92319 0.00003 0.00002 0.00010 0.00012 1.92331 A27 1.93083 -0.00003 -0.00003 -0.00014 -0.00017 1.93066 A28 1.89720 -0.00002 0.00000 0.00000 0.00000 1.89720 A29 1.88255 0.00001 0.00000 0.00005 0.00005 1.88260 A30 1.89325 0.00000 0.00000 -0.00007 -0.00007 1.89318 A31 1.92015 0.00000 -0.00001 0.00012 0.00011 1.92026 A32 1.91150 0.00000 0.00003 -0.00002 0.00001 1.91151 A33 1.94705 0.00001 -0.00002 0.00001 -0.00001 1.94705 A34 1.89723 -0.00001 0.00000 -0.00003 -0.00003 1.89719 A35 1.90679 0.00000 0.00000 -0.00002 -0.00002 1.90677 A36 1.88008 -0.00001 0.00000 -0.00006 -0.00006 1.88002 A37 1.98104 0.00006 0.00017 -0.00008 0.00010 1.98113 A38 1.89219 0.00002 0.00001 0.00011 0.00012 1.89231 D1 3.06336 0.00000 0.00003 -0.00084 -0.00081 3.06256 D2 -0.96063 0.00001 -0.00013 -0.00070 -0.00083 -0.96146 D3 0.99936 0.00001 -0.00004 -0.00071 -0.00075 0.99861 D4 0.95617 -0.00001 0.00002 -0.00098 -0.00095 0.95522 D5 -3.06782 -0.00001 -0.00013 -0.00084 -0.00097 -3.06880 D6 -1.10783 0.00000 -0.00005 -0.00085 -0.00089 -1.10873 D7 -1.13672 -0.00001 0.00002 -0.00099 -0.00097 -1.13770 D8 1.12247 0.00000 -0.00013 -0.00086 -0.00099 1.12147 D9 3.08245 0.00000 -0.00005 -0.00087 -0.00091 3.08154 D10 -0.99745 0.00001 -0.00029 -0.00014 -0.00043 -0.99788 D11 1.00211 -0.00001 -0.00029 -0.00027 -0.00056 1.00155 D12 -3.13616 0.00000 -0.00035 -0.00021 -0.00055 -3.13672 D13 3.05533 0.00000 -0.00014 -0.00035 -0.00048 3.05484 D14 -1.22830 -0.00001 -0.00014 -0.00047 -0.00061 -1.22892 D15 0.91661 -0.00001 -0.00020 -0.00041 -0.00061 0.91600 D16 1.06345 0.00001 -0.00016 -0.00023 -0.00039 1.06305 D17 3.06301 0.00000 -0.00016 -0.00036 -0.00052 3.06248 D18 -1.07527 0.00000 -0.00022 -0.00030 -0.00052 -1.07578 D19 0.91507 -0.00001 -0.00001 -0.00096 -0.00097 0.91411 D20 -1.16924 0.00000 -0.00002 -0.00098 -0.00100 -1.17024 D21 3.03415 0.00000 -0.00003 -0.00090 -0.00092 3.03323 D22 3.13729 0.00001 -0.00013 -0.00077 -0.00090 3.13639 D23 1.05298 0.00002 -0.00015 -0.00079 -0.00094 1.05204 D24 -1.02681 0.00002 -0.00015 -0.00071 -0.00086 -1.02767 D25 -1.09991 -0.00002 -0.00013 -0.00093 -0.00106 -1.10097 D26 3.09896 -0.00001 -0.00014 -0.00095 -0.00109 3.09786 D27 1.01916 -0.00001 -0.00015 -0.00087 -0.00102 1.01815 D28 1.06637 0.00001 0.00108 -0.00050 0.00059 1.06696 D29 -1.02710 0.00001 0.00102 -0.00049 0.00053 -1.02657 D30 3.12952 0.00002 0.00109 -0.00041 0.00068 3.13019 D31 0.68179 0.00000 0.00021 0.00015 0.00037 0.68216 D32 2.77800 0.00001 0.00017 0.00002 0.00019 2.77819 D33 -1.32956 0.00001 0.00023 0.00024 0.00047 -1.32908 D34 -1.43786 -0.00001 0.00016 0.00003 0.00019 -1.43768 D35 0.65834 -0.00001 0.00013 -0.00011 0.00001 0.65836 D36 2.83397 -0.00001 0.00018 0.00011 0.00030 2.83427 D37 2.82004 0.00000 0.00016 0.00014 0.00030 2.82035 D38 -1.36693 0.00000 0.00013 0.00000 0.00013 -1.36681 D39 0.80870 0.00000 0.00018 0.00023 0.00041 0.80911 D40 -1.08400 0.00001 0.00001 -0.00006 -0.00006 -1.08405 D41 3.09767 0.00000 -0.00001 -0.00017 -0.00018 3.09749 D42 1.00419 0.00001 0.00000 -0.00006 -0.00006 1.00413 D43 1.01491 0.00001 -0.00003 -0.00026 -0.00029 1.01462 D44 -1.08661 0.00000 -0.00005 -0.00036 -0.00041 -1.08703 D45 3.10310 0.00000 -0.00005 -0.00025 -0.00030 3.10280 D46 3.01213 -0.00001 -0.00005 -0.00042 -0.00047 3.01166 D47 0.91061 -0.00002 -0.00007 -0.00052 -0.00060 0.91002 D48 -1.18286 -0.00001 -0.00006 -0.00042 -0.00048 -1.18334 D49 -1.24646 0.00001 0.00014 0.00393 0.00407 -1.24238 D50 2.97657 0.00003 0.00017 0.00409 0.00426 2.98084 D51 0.93193 0.00005 0.00020 0.00426 0.00446 0.93639 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006098 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-3.274276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070275 0.492060 0.727413 2 6 0 2.109848 0.251641 1.182286 3 1 0 2.165580 -0.744935 1.616297 4 1 0 1.916438 0.970176 1.978488 5 6 0 0.997643 0.328334 0.149787 6 6 0 -0.334164 -0.115253 0.751979 7 1 0 -0.191167 -1.127152 1.133176 8 1 0 -0.542651 0.520131 1.617746 9 6 0 -1.549793 -0.096784 -0.176361 10 1 0 -1.248436 -0.440454 -1.166828 11 6 0 -2.652345 -1.004733 0.344893 12 1 0 -2.316565 -2.040720 0.384967 13 1 0 -3.525701 -0.945582 -0.302772 14 1 0 -2.949454 -0.708954 1.355220 15 6 0 0.965198 1.677628 -0.542554 16 1 0 1.952092 1.918460 -0.936928 17 1 0 0.677777 2.446815 0.172703 18 1 0 0.241765 1.693091 -1.353420 19 8 0 1.337803 -0.600973 -0.956583 20 8 0 1.433747 -1.839240 -0.581385 21 8 0 -2.038286 1.222124 -0.390373 22 1 0 -2.452459 1.526759 0.418689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089555 0.000000 3 H 1.771650 1.088409 0.000000 4 H 1.767801 1.089788 1.770553 0.000000 5 C 2.157837 1.519518 2.160239 2.144829 0.000000 6 C 3.458270 2.508579 2.718872 2.783467 1.527453 7 H 3.663809 2.682938 2.435929 3.091171 2.121029 8 H 3.721117 2.701382 2.989131 2.525825 2.136397 9 C 4.744320 3.919222 4.175850 4.218595 2.603177 10 H 4.807181 4.156369 4.415201 4.679670 2.714660 11 C 5.927485 4.995817 4.989625 5.238576 3.890700 12 H 5.962406 5.048145 4.825438 5.433518 4.080650 13 H 6.828982 5.949635 6.009473 6.204124 4.721050 14 H 6.170389 5.152590 5.121818 5.185060 4.255421 15 C 2.729421 2.513710 3.459821 2.785857 1.516899 16 H 2.460687 2.700785 3.695701 3.065968 2.149517 17 H 3.138920 2.808714 3.805889 2.641137 2.142616 18 H 3.711174 3.463715 4.297006 3.798519 2.166460 19 O 2.651796 2.428532 2.706595 3.379049 1.484377 20 O 3.134666 2.817700 2.561814 3.831286 2.328771 21 O 5.280136 4.541158 5.056534 4.616798 3.210530 22 H 5.627299 4.798297 5.284046 4.672261 3.662203 6 7 8 9 10 6 C 0.000000 7 H 1.090733 0.000000 8 H 1.093953 1.752681 0.000000 9 C 1.529677 2.149979 2.147962 0.000000 10 H 2.150225 2.622859 3.028978 1.090848 0.000000 11 C 2.516120 2.587232 2.897616 1.520427 2.138848 12 H 2.787837 2.431406 3.350295 2.163773 2.471805 13 H 3.462348 3.635111 3.838658 2.154217 2.487506 14 H 2.748840 2.798631 2.715193 2.163225 3.053896 15 C 2.564874 3.465839 2.877551 3.099647 3.126685 16 H 3.495047 4.260826 3.834764 4.111310 3.982550 17 H 2.814921 3.801423 2.699945 3.399090 3.720344 18 H 2.834521 3.784754 3.289220 2.792634 2.609124 19 O 2.439381 2.642292 3.379371 3.033342 2.599730 20 O 2.806332 2.467212 3.782718 3.478751 3.081144 21 O 2.448995 3.354422 2.600435 1.422655 1.997726 22 H 2.700826 3.559098 2.469495 1.950585 2.798832 11 12 13 14 15 11 C 0.000000 12 H 1.089781 0.000000 13 H 1.088908 1.770402 0.000000 14 H 1.093856 1.765089 1.771155 0.000000 15 C 4.590124 5.045431 5.206428 4.962037 0.000000 16 H 5.602585 5.970255 6.213783 6.015180 1.089720 17 H 4.799224 5.398992 5.422514 4.951164 1.088968 18 H 4.305624 4.848545 4.718078 4.826016 1.086783 19 O 4.216413 4.150546 4.919339 4.872028 2.345693 20 O 4.272065 3.878050 5.047016 4.923457 3.548155 21 O 2.424166 3.365226 2.630404 2.757967 3.041637 22 H 2.540444 3.570226 2.790130 2.474370 3.553467 16 17 18 19 20 16 H 0.000000 17 H 1.770400 0.000000 18 H 1.774676 1.757059 0.000000 19 O 2.593314 3.316615 2.573229 0.000000 20 O 3.809908 4.417058 3.807128 1.297414 0.000000 21 O 4.087385 3.032148 2.519504 3.878434 4.632866 22 H 4.625061 3.271909 3.229068 4.559024 5.237623 21 22 21 O 0.000000 22 H 0.958605 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067132 0.517659 0.722642 2 6 0 2.108195 0.270750 1.177183 3 1 0 2.171450 -0.724218 1.613844 4 1 0 1.908237 0.989780 1.971316 5 6 0 0.996464 0.335864 0.143379 6 6 0 -0.332366 -0.116794 0.745396 7 1 0 -0.181673 -1.126523 1.129371 8 1 0 -0.546807 0.519150 1.609297 9 6 0 -1.547159 -0.110458 -0.184201 10 1 0 -1.242056 -0.454278 -1.173467 11 6 0 -2.642947 -1.025838 0.338318 12 1 0 -2.298937 -2.058999 0.381427 13 1 0 -3.516089 -0.975355 -0.310369 14 1 0 -2.943439 -0.729820 1.347575 15 6 0 0.953938 1.683052 -0.552508 16 1 0 1.939276 1.930744 -0.946523 17 1 0 0.659649 2.451772 0.160456 18 1 0 0.231230 1.690624 -1.364132 19 8 0 1.345168 -0.593564 -0.960227 20 8 0 1.450626 -1.830045 -0.581708 21 8 0 -2.045962 1.203941 -0.402135 22 1 0 -2.463380 1.507355 0.405717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2594096 1.1331911 0.9497484 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6405135349 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6255254908 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000011 0.000038 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050217852 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016473 -0.000000053 0.000012050 2 6 -0.000002195 -0.000003356 -0.000007425 3 1 -0.000002129 0.000021585 -0.000003680 4 1 0.000003266 -0.000006822 -0.000004372 5 6 -0.000009289 0.000030735 0.000079725 6 6 -0.000008370 0.000017211 -0.000050492 7 1 -0.000005234 0.000015423 -0.000003231 8 1 0.000003328 -0.000007877 0.000001200 9 6 0.000048427 -0.000083497 0.000044553 10 1 0.000006633 0.000014870 0.000005223 11 6 -0.000012538 0.000007047 -0.000013913 12 1 -0.000008235 0.000011113 0.000000777 13 1 0.000018442 -0.000001672 0.000012139 14 1 0.000004148 -0.000002735 -0.000015032 15 6 -0.000000751 0.000001192 -0.000043738 16 1 -0.000012544 -0.000004626 0.000019296 17 1 0.000009600 0.000002536 -0.000005062 18 1 0.000001073 0.000000774 0.000026924 19 8 0.000017915 -0.000105826 -0.000007562 20 8 -0.000003980 0.000052468 -0.000037842 21 8 -0.000076857 0.000040442 0.000020502 22 1 0.000045763 0.000001066 -0.000030040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105826 RMS 0.000028785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071081 RMS 0.000015100 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.51D-07 DEPred=-3.27D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.79D-03 DXMaxT set to 3.42D-01 ITU= 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00241 0.00257 0.00362 0.00377 0.00421 Eigenvalues --- 0.00521 0.00771 0.03393 0.04165 0.04272 Eigenvalues --- 0.04728 0.04903 0.05558 0.05585 0.05609 Eigenvalues --- 0.05627 0.05745 0.05793 0.06467 0.07323 Eigenvalues --- 0.08322 0.09025 0.12660 0.15907 0.15940 Eigenvalues --- 0.15993 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16081 0.16145 0.16532 0.16992 0.17459 Eigenvalues --- 0.18860 0.20462 0.26778 0.27761 0.28676 Eigenvalues --- 0.29457 0.29566 0.31127 0.32943 0.33704 Eigenvalues --- 0.33831 0.34067 0.34135 0.34162 0.34184 Eigenvalues --- 0.34198 0.34219 0.34251 0.34459 0.35331 Eigenvalues --- 0.36076 0.38143 0.40979 0.52419 0.57803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.69092980D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41047 -0.33415 -0.04614 -0.04418 0.01401 Iteration 1 RMS(Cart)= 0.00072014 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 -0.00002 -0.00004 -0.00003 -0.00008 2.05888 R2 2.05680 -0.00002 -0.00006 -0.00003 -0.00009 2.05671 R3 2.05940 -0.00001 -0.00007 0.00001 -0.00006 2.05934 R4 2.87147 -0.00002 0.00001 -0.00005 -0.00004 2.87143 R5 2.88647 -0.00003 0.00002 -0.00008 -0.00006 2.88641 R6 2.86652 0.00000 0.00003 0.00001 0.00004 2.86656 R7 2.80507 0.00007 -0.00028 0.00022 -0.00006 2.80500 R8 2.06119 -0.00002 -0.00006 -0.00002 -0.00008 2.06111 R9 2.06727 0.00000 -0.00005 0.00003 -0.00002 2.06725 R10 2.89067 -0.00004 -0.00001 -0.00015 -0.00016 2.89051 R11 2.06140 -0.00001 -0.00006 0.00001 -0.00005 2.06136 R12 2.87319 -0.00001 0.00001 -0.00004 -0.00003 2.87316 R13 2.68843 0.00005 -0.00006 0.00013 0.00007 2.68850 R14 2.05939 -0.00001 -0.00005 -0.00001 -0.00006 2.05933 R15 2.05774 -0.00002 -0.00005 -0.00005 -0.00009 2.05764 R16 2.06709 -0.00002 -0.00007 -0.00001 -0.00008 2.06701 R17 2.05927 -0.00002 -0.00005 -0.00003 -0.00008 2.05920 R18 2.05785 0.00000 -0.00007 0.00002 -0.00005 2.05780 R19 2.05372 -0.00002 -0.00003 -0.00004 -0.00007 2.05366 R20 2.45176 -0.00006 0.00005 -0.00006 -0.00001 2.45174 R21 1.81150 -0.00004 -0.00009 -0.00003 -0.00011 1.81139 A1 1.90009 0.00000 -0.00001 0.00002 0.00001 1.90011 A2 1.89228 0.00000 -0.00001 -0.00003 -0.00004 1.89223 A3 1.92878 0.00000 0.00000 -0.00001 -0.00001 1.92877 A4 1.89807 0.00000 0.00003 -0.00003 0.00000 1.89806 A5 1.93333 0.00000 0.00008 0.00002 0.00010 1.93343 A6 1.91055 0.00000 -0.00009 0.00003 -0.00006 1.91049 A7 1.93441 0.00000 0.00002 -0.00003 -0.00001 1.93439 A8 1.95054 0.00000 -0.00003 -0.00002 -0.00005 1.95050 A9 1.88296 0.00001 0.00009 0.00007 0.00016 1.88312 A10 2.00382 0.00000 -0.00011 0.00001 -0.00009 2.00372 A11 1.88793 0.00000 -0.00001 0.00004 0.00003 1.88796 A12 1.79425 0.00000 0.00005 -0.00007 -0.00002 1.79423 A13 1.86805 -0.00001 0.00002 -0.00005 -0.00003 1.86802 A14 1.88547 -0.00001 -0.00008 0.00005 -0.00003 1.88544 A15 2.03772 0.00002 0.00009 0.00009 0.00018 2.03790 A16 1.86213 0.00000 -0.00001 -0.00009 -0.00010 1.86203 A17 1.90444 -0.00001 -0.00001 -0.00012 -0.00013 1.90431 A18 1.89846 0.00000 -0.00003 0.00011 0.00008 1.89854 A19 1.90466 0.00000 -0.00010 0.00007 -0.00003 1.90463 A20 1.94015 0.00001 0.00005 0.00000 0.00006 1.94021 A21 1.95558 0.00000 0.00012 -0.00003 0.00009 1.95567 A22 1.90020 0.00000 -0.00005 0.00013 0.00008 1.90028 A23 1.82383 0.00000 -0.00004 -0.00006 -0.00010 1.82373 A24 1.93499 -0.00001 0.00001 -0.00012 -0.00011 1.93488 A25 1.93570 0.00001 0.00002 0.00004 0.00006 1.93576 A26 1.92331 0.00000 0.00004 -0.00008 -0.00003 1.92328 A27 1.93066 0.00000 -0.00007 0.00003 -0.00004 1.93062 A28 1.89720 0.00000 0.00001 0.00000 0.00001 1.89721 A29 1.88260 0.00000 0.00003 0.00001 0.00004 1.88264 A30 1.89318 0.00000 -0.00003 -0.00001 -0.00004 1.89314 A31 1.92026 -0.00001 0.00005 -0.00003 0.00001 1.92027 A32 1.91151 0.00001 0.00003 0.00000 0.00003 1.91154 A33 1.94705 0.00000 -0.00004 -0.00002 -0.00006 1.94699 A34 1.89719 -0.00001 0.00001 -0.00008 -0.00008 1.89712 A35 1.90677 0.00001 -0.00002 0.00015 0.00013 1.90690 A36 1.88002 0.00000 -0.00002 -0.00002 -0.00004 1.87998 A37 1.98113 0.00005 0.00009 0.00006 0.00015 1.98128 A38 1.89231 0.00001 0.00003 0.00003 0.00006 1.89237 D1 3.06256 0.00000 -0.00039 0.00004 -0.00035 3.06221 D2 -0.96146 0.00000 -0.00054 0.00002 -0.00052 -0.96198 D3 0.99861 0.00000 -0.00045 -0.00003 -0.00048 0.99813 D4 0.95522 0.00000 -0.00044 0.00001 -0.00042 0.95480 D5 -3.06880 0.00000 -0.00059 -0.00001 -0.00060 -3.06940 D6 -1.10873 0.00000 -0.00049 -0.00007 -0.00056 -1.10929 D7 -1.13770 0.00000 -0.00046 0.00002 -0.00044 -1.13814 D8 1.12147 0.00000 -0.00062 0.00000 -0.00062 1.12085 D9 3.08154 0.00000 -0.00052 -0.00006 -0.00058 3.08096 D10 -0.99788 0.00000 -0.00034 0.00014 -0.00020 -0.99808 D11 1.00155 -0.00001 -0.00038 0.00003 -0.00035 1.00120 D12 -3.13672 0.00000 -0.00041 0.00028 -0.00013 -3.13685 D13 3.05484 0.00000 -0.00023 0.00018 -0.00005 3.05480 D14 -1.22892 0.00000 -0.00027 0.00007 -0.00019 -1.22911 D15 0.91600 0.00000 -0.00030 0.00032 0.00002 0.91602 D16 1.06305 0.00001 -0.00023 0.00024 0.00001 1.06306 D17 3.06248 0.00000 -0.00026 0.00013 -0.00014 3.06234 D18 -1.07578 0.00001 -0.00030 0.00037 0.00008 -1.07571 D19 0.91411 0.00000 -0.00053 0.00068 0.00015 0.91426 D20 -1.17024 0.00001 -0.00058 0.00080 0.00022 -1.17002 D21 3.03323 0.00001 -0.00055 0.00084 0.00029 3.03352 D22 3.13639 0.00000 -0.00062 0.00064 0.00002 3.13641 D23 1.05204 0.00001 -0.00067 0.00076 0.00008 1.05213 D24 -1.02767 0.00001 -0.00064 0.00080 0.00015 -1.02752 D25 -1.10097 -0.00001 -0.00065 0.00064 0.00000 -1.10097 D26 3.09786 0.00000 -0.00070 0.00077 0.00007 3.09793 D27 1.01815 0.00000 -0.00067 0.00081 0.00014 1.01828 D28 1.06696 0.00000 0.00036 -0.00004 0.00032 1.06728 D29 -1.02657 0.00000 0.00030 -0.00007 0.00022 -1.02634 D30 3.13019 0.00000 0.00039 -0.00007 0.00033 3.13052 D31 0.68216 0.00000 0.00039 -0.00031 0.00008 0.68223 D32 2.77819 0.00000 0.00029 -0.00010 0.00019 2.77838 D33 -1.32908 0.00000 0.00043 -0.00027 0.00016 -1.32892 D34 -1.43768 -0.00001 0.00030 -0.00022 0.00008 -1.43759 D35 0.65836 0.00000 0.00020 0.00000 0.00020 0.65855 D36 2.83427 0.00000 0.00035 -0.00018 0.00017 2.83444 D37 2.82035 0.00000 0.00033 -0.00010 0.00023 2.82058 D38 -1.36681 0.00001 0.00023 0.00012 0.00034 -1.36646 D39 0.80911 0.00000 0.00037 -0.00006 0.00032 0.80942 D40 -1.08405 0.00000 -0.00004 0.00000 -0.00004 -1.08409 D41 3.09749 0.00000 -0.00009 0.00002 -0.00007 3.09742 D42 1.00413 0.00000 -0.00003 0.00005 0.00002 1.00415 D43 1.01462 0.00000 -0.00016 0.00017 0.00001 1.01463 D44 -1.08703 0.00000 -0.00021 0.00019 -0.00002 -1.08705 D45 3.10280 0.00000 -0.00016 0.00023 0.00007 3.10287 D46 3.01166 0.00000 -0.00024 0.00011 -0.00012 3.01154 D47 0.91002 0.00000 -0.00029 0.00014 -0.00015 0.90986 D48 -1.18334 0.00000 -0.00023 0.00017 -0.00006 -1.18340 D49 -1.24238 0.00001 0.00211 0.00227 0.00438 -1.23801 D50 2.98084 0.00002 0.00220 0.00223 0.00443 2.98526 D51 0.93639 0.00002 0.00228 0.00216 0.00444 0.94083 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006203 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.581996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070072 0.491958 0.727609 2 6 0 2.109590 0.251809 1.182411 3 1 0 2.165175 -0.744529 1.616868 4 1 0 1.916142 0.970702 1.978239 5 6 0 0.997564 0.328278 0.149735 6 6 0 -0.334253 -0.115416 0.751743 7 1 0 -0.191224 -1.127302 1.132840 8 1 0 -0.542748 0.519796 1.617621 9 6 0 -1.549869 -0.097102 -0.176479 10 1 0 -1.248516 -0.440808 -1.166906 11 6 0 -2.652424 -1.004948 0.344905 12 1 0 -2.316746 -2.040932 0.385096 13 1 0 -3.525756 -0.945788 -0.302708 14 1 0 -2.949489 -0.708992 1.355147 15 6 0 0.964968 1.677633 -0.542522 16 1 0 1.951806 1.918636 -0.936815 17 1 0 0.677475 2.446743 0.172750 18 1 0 0.241488 1.693036 -1.353301 19 8 0 1.337906 -0.600860 -0.956676 20 8 0 1.433671 -1.839243 -0.581842 21 8 0 -2.038514 1.221752 -0.390720 22 1 0 -2.449176 1.528016 0.419444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089515 0.000000 3 H 1.771586 1.088362 0.000000 4 H 1.767717 1.089757 1.770487 0.000000 5 C 2.157781 1.519495 2.160256 2.144742 0.000000 6 C 3.458166 2.508525 2.718707 2.783563 1.527421 7 H 3.663642 2.682937 2.435861 3.091491 2.120950 8 H 3.720936 2.701133 2.988539 2.525768 2.136335 9 C 4.744283 3.919178 4.175740 4.218560 2.603225 10 H 4.807229 4.156427 4.415307 4.679675 2.714759 11 C 5.927407 4.995761 4.989486 5.238585 3.890758 12 H 5.962437 5.048249 4.825509 5.433727 4.080833 13 H 6.828881 5.949532 6.009324 6.204023 4.721056 14 H 6.170186 5.152402 5.121479 5.184977 4.255370 15 C 2.729565 2.513668 3.459817 2.785448 1.516919 16 H 2.460943 2.700801 3.695845 3.065516 2.149514 17 H 3.139041 2.808576 3.805646 2.640603 2.142634 18 H 3.711289 3.463635 4.296998 3.798077 2.166410 19 O 2.651692 2.428628 2.707054 3.379037 1.484344 20 O 3.134800 2.818147 2.562776 3.831786 2.328850 21 O 5.280238 4.541177 5.056448 4.616741 3.210632 22 H 5.624099 4.795119 5.281148 4.668666 3.659526 6 7 8 9 10 6 C 0.000000 7 H 1.090691 0.000000 8 H 1.093943 1.752574 0.000000 9 C 1.529592 2.149777 2.147941 0.000000 10 H 2.150109 2.622589 3.028937 1.090823 0.000000 11 C 2.516088 2.587144 2.897479 1.520412 2.138874 12 H 2.787888 2.431395 3.350152 2.163779 2.471886 13 H 3.462235 3.634948 3.838481 2.154143 2.487501 14 H 2.748798 2.798647 2.714998 2.163151 3.053847 15 C 2.564785 3.465730 2.877501 3.099690 3.126845 16 H 3.494948 4.260727 3.834671 4.111331 3.982711 17 H 2.814869 3.801343 2.699948 3.399143 3.720494 18 H 2.834287 3.784500 3.289056 2.792573 2.609242 19 O 2.439358 2.642245 3.379310 3.033434 2.599883 20 O 2.806347 2.467241 3.782715 3.478632 3.080917 21 O 2.449029 3.354366 2.600672 1.422691 1.997665 22 H 2.698924 3.557808 2.467105 1.950612 2.798993 11 12 13 14 15 11 C 0.000000 12 H 1.089751 0.000000 13 H 1.088858 1.770345 0.000000 14 H 1.093813 1.765057 1.771056 0.000000 15 C 4.590130 5.045577 5.206385 4.961864 0.000000 16 H 5.602596 5.970441 6.213751 6.014999 1.089679 17 H 4.799171 5.399044 5.422405 4.950919 1.088942 18 H 4.305548 4.848618 4.717972 4.825739 1.086748 19 O 4.216649 4.150981 4.919538 4.872163 2.345664 20 O 4.272128 3.878308 5.046988 4.923564 3.548190 21 O 2.424092 3.365176 2.630183 2.757843 3.041673 22 H 2.542199 3.571570 2.792890 2.475895 3.550231 16 17 18 19 20 16 H 0.000000 17 H 1.770297 0.000000 18 H 1.774696 1.756983 0.000000 19 O 2.593285 3.316573 2.573208 0.000000 20 O 3.810004 4.417117 3.807025 1.297407 0.000000 21 O 4.087361 3.032276 2.519341 3.878457 4.632740 22 H 4.621761 3.268159 3.226380 4.557172 5.236173 21 22 21 O 0.000000 22 H 0.958545 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067074 0.517350 0.722839 2 6 0 2.108050 0.270911 1.177353 3 1 0 2.171031 -0.723754 1.614627 4 1 0 1.908148 0.990458 1.970991 5 6 0 0.996504 0.335769 0.143368 6 6 0 -0.332391 -0.116724 0.745284 7 1 0 -0.181793 -1.126395 1.129329 8 1 0 -0.546753 0.519221 1.609190 9 6 0 -1.547173 -0.110544 -0.184189 10 1 0 -1.242123 -0.454607 -1.173360 11 6 0 -2.643080 -1.025592 0.338618 12 1 0 -2.299304 -2.058788 0.382017 13 1 0 -3.516194 -0.975098 -0.310021 14 1 0 -2.943487 -0.729189 1.347741 15 6 0 0.953995 1.682906 -0.552662 16 1 0 1.939306 1.930575 -0.946645 17 1 0 0.659737 2.451706 0.160188 18 1 0 0.231238 1.690372 -1.364197 19 8 0 1.345264 -0.593719 -0.960124 20 8 0 1.450388 -1.830269 -0.581761 21 8 0 -2.045960 1.203826 -0.402573 22 1 0 -2.459839 1.509090 0.406332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2592670 1.1332083 0.9497818 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6443350001 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6293456850 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000003 0.000037 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050218049 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006743 0.000004379 0.000000119 2 6 -0.000007812 -0.000000601 -0.000023643 3 1 -0.000001170 -0.000010632 0.000004411 4 1 -0.000000809 0.000003469 0.000013117 5 6 -0.000030658 0.000054697 0.000067803 6 6 0.000002076 0.000006115 -0.000030337 7 1 0.000000376 -0.000010704 0.000011052 8 1 -0.000001287 0.000001280 0.000013562 9 6 0.000018335 -0.000036822 0.000022497 10 1 0.000001812 0.000007778 -0.000010160 11 6 0.000002407 0.000008893 -0.000007258 12 1 0.000002150 -0.000010482 0.000001826 13 1 -0.000002911 0.000001962 -0.000005529 14 1 -0.000003445 0.000001472 0.000007286 15 6 -0.000001702 -0.000020253 -0.000030935 16 1 0.000009345 -0.000001096 0.000002734 17 1 0.000004515 0.000012622 0.000013368 18 1 -0.000003766 0.000002773 0.000004541 19 8 0.000027565 -0.000094793 -0.000030122 20 8 -0.000004410 0.000056653 -0.000011706 21 8 -0.000020844 0.000013257 -0.000034948 22 1 0.000003489 0.000010033 0.000022322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094793 RMS 0.000022012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061010 RMS 0.000010151 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.97D-07 DEPred=-1.58D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.90D-03 DXMaxT set to 3.42D-01 ITU= 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00229 0.00256 0.00358 0.00375 0.00389 Eigenvalues --- 0.00419 0.00773 0.03399 0.04129 0.04313 Eigenvalues --- 0.04683 0.04905 0.05508 0.05585 0.05610 Eigenvalues --- 0.05626 0.05753 0.05778 0.06566 0.07326 Eigenvalues --- 0.08463 0.09034 0.12659 0.15870 0.15967 Eigenvalues --- 0.15989 0.16000 0.16000 0.16008 0.16019 Eigenvalues --- 0.16102 0.16165 0.16580 0.17010 0.17427 Eigenvalues --- 0.18886 0.20377 0.25662 0.27581 0.28728 Eigenvalues --- 0.29476 0.29596 0.31130 0.32926 0.33706 Eigenvalues --- 0.33832 0.34050 0.34129 0.34184 0.34197 Eigenvalues --- 0.34217 0.34234 0.34299 0.34478 0.35628 Eigenvalues --- 0.37046 0.38519 0.40009 0.52093 0.63523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.28824916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56154 -0.69505 0.08586 0.02590 0.02175 Iteration 1 RMS(Cart)= 0.00047392 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 0.00001 -0.00004 0.00003 0.00000 2.05888 R2 2.05671 0.00001 -0.00004 0.00004 0.00000 2.05671 R3 2.05934 0.00001 -0.00002 0.00003 0.00001 2.05935 R4 2.87143 -0.00001 -0.00003 -0.00003 -0.00006 2.87137 R5 2.88641 0.00000 -0.00005 0.00001 -0.00004 2.88637 R6 2.86656 0.00000 0.00001 -0.00002 0.00000 2.86656 R7 2.80500 0.00006 0.00007 0.00012 0.00020 2.80520 R8 2.06111 0.00001 -0.00003 0.00005 0.00002 2.06112 R9 2.06725 0.00001 0.00000 0.00002 0.00002 2.06727 R10 2.89051 0.00000 -0.00009 0.00003 -0.00006 2.89045 R11 2.06136 0.00001 -0.00001 -0.00001 -0.00002 2.06134 R12 2.87316 0.00000 -0.00002 0.00001 -0.00002 2.87315 R13 2.68850 0.00003 0.00007 0.00006 0.00012 2.68862 R14 2.05933 0.00001 -0.00002 0.00004 0.00002 2.05935 R15 2.05764 0.00001 -0.00004 0.00003 -0.00001 2.05763 R16 2.06701 0.00001 -0.00003 0.00002 -0.00001 2.06699 R17 2.05920 0.00001 -0.00004 0.00003 -0.00001 2.05919 R18 2.05780 0.00002 -0.00001 0.00005 0.00004 2.05784 R19 2.05366 0.00000 -0.00003 0.00001 -0.00003 2.05363 R20 2.45174 -0.00006 -0.00006 0.00000 -0.00006 2.45169 R21 1.81139 0.00002 -0.00005 0.00005 0.00000 1.81139 A1 1.90011 0.00000 0.00001 0.00000 0.00001 1.90012 A2 1.89223 0.00000 -0.00002 0.00000 -0.00002 1.89221 A3 1.92877 0.00000 0.00001 0.00002 0.00003 1.92880 A4 1.89806 0.00000 -0.00002 -0.00001 -0.00003 1.89803 A5 1.93343 0.00000 0.00003 -0.00003 0.00000 1.93343 A6 1.91049 0.00001 -0.00001 0.00001 0.00000 1.91050 A7 1.93439 0.00000 0.00000 0.00003 0.00003 1.93442 A8 1.95050 0.00000 -0.00001 0.00003 0.00002 1.95051 A9 1.88312 0.00000 0.00006 -0.00015 -0.00009 1.88303 A10 2.00372 0.00001 -0.00002 0.00013 0.00011 2.00383 A11 1.88796 0.00000 0.00001 -0.00006 -0.00004 1.88792 A12 1.79423 0.00000 -0.00003 -0.00001 -0.00004 1.79419 A13 1.86802 0.00000 -0.00002 0.00001 -0.00001 1.86801 A14 1.88544 0.00000 0.00000 -0.00002 -0.00002 1.88541 A15 2.03790 0.00001 0.00009 0.00005 0.00014 2.03804 A16 1.86203 0.00000 -0.00006 -0.00007 -0.00013 1.86191 A17 1.90431 0.00000 -0.00006 0.00002 -0.00004 1.90426 A18 1.89854 0.00000 0.00004 0.00000 0.00004 1.89858 A19 1.90463 0.00000 0.00001 0.00001 0.00003 1.90465 A20 1.94021 0.00000 0.00003 0.00004 0.00007 1.94028 A21 1.95567 0.00001 0.00001 0.00009 0.00010 1.95577 A22 1.90028 0.00000 0.00005 -0.00001 0.00004 1.90032 A23 1.82373 0.00000 -0.00005 -0.00013 -0.00017 1.82356 A24 1.93488 -0.00001 -0.00006 -0.00001 -0.00008 1.93481 A25 1.93576 0.00000 0.00003 0.00001 0.00005 1.93581 A26 1.92328 0.00000 -0.00002 -0.00002 -0.00004 1.92324 A27 1.93062 0.00000 -0.00001 -0.00002 -0.00002 1.93060 A28 1.89721 0.00000 0.00000 0.00002 0.00002 1.89723 A29 1.88264 0.00000 0.00001 0.00001 0.00002 1.88266 A30 1.89314 0.00000 -0.00001 -0.00001 -0.00002 1.89312 A31 1.92027 -0.00001 -0.00001 -0.00005 -0.00006 1.92021 A32 1.91154 0.00000 0.00001 -0.00003 -0.00002 1.91151 A33 1.94699 0.00000 -0.00001 0.00004 0.00004 1.94703 A34 1.89712 0.00000 -0.00005 -0.00004 -0.00009 1.89703 A35 1.90690 0.00000 0.00009 0.00003 0.00012 1.90702 A36 1.87998 0.00000 -0.00002 0.00004 0.00002 1.88000 A37 1.98128 -0.00001 0.00008 -0.00010 -0.00002 1.98127 A38 1.89237 0.00000 0.00004 -0.00009 -0.00005 1.89232 D1 3.06221 0.00000 -0.00002 0.00027 0.00024 3.06245 D2 -0.96198 0.00001 -0.00006 0.00049 0.00043 -0.96156 D3 0.99813 0.00000 -0.00007 0.00041 0.00034 0.99846 D4 0.95480 0.00000 -0.00006 0.00027 0.00021 0.95501 D5 -3.06940 0.00001 -0.00010 0.00049 0.00039 -3.06900 D6 -1.10929 0.00000 -0.00011 0.00041 0.00031 -1.10898 D7 -1.13814 0.00000 -0.00005 0.00029 0.00024 -1.13790 D8 1.12085 0.00001 -0.00009 0.00051 0.00043 1.12128 D9 3.08096 0.00000 -0.00010 0.00043 0.00034 3.08130 D10 -0.99808 0.00001 -0.00002 0.00011 0.00009 -0.99799 D11 1.00120 0.00000 -0.00010 0.00003 -0.00007 1.00113 D12 -3.13685 0.00001 0.00002 0.00004 0.00006 -3.13679 D13 3.05480 0.00000 0.00001 -0.00006 -0.00005 3.05475 D14 -1.22911 0.00000 -0.00007 -0.00014 -0.00021 -1.22932 D15 0.91602 0.00000 0.00005 -0.00013 -0.00008 0.91595 D16 1.06306 0.00000 0.00005 -0.00008 -0.00003 1.06303 D17 3.06234 -0.00001 -0.00003 -0.00017 -0.00020 3.06215 D18 -1.07571 0.00000 0.00009 -0.00015 -0.00006 -1.07577 D19 0.91426 0.00000 0.00033 0.00026 0.00059 0.91485 D20 -1.17002 0.00000 0.00040 0.00035 0.00075 -1.16927 D21 3.03352 0.00000 0.00043 0.00029 0.00072 3.03424 D22 3.13641 0.00000 0.00030 0.00043 0.00073 3.13714 D23 1.05213 0.00001 0.00037 0.00053 0.00090 1.05302 D24 -1.02752 0.00000 0.00040 0.00047 0.00087 -1.02665 D25 -1.10097 0.00000 0.00029 0.00042 0.00071 -1.10026 D26 3.09793 0.00001 0.00035 0.00052 0.00087 3.09880 D27 1.01828 0.00001 0.00039 0.00046 0.00084 1.01913 D28 1.06728 0.00000 0.00026 -0.00016 0.00010 1.06738 D29 -1.02634 0.00001 0.00023 -0.00008 0.00015 -1.02619 D30 3.13052 -0.00001 0.00026 -0.00020 0.00006 3.13058 D31 0.68223 0.00000 -0.00009 0.00000 -0.00009 0.68214 D32 2.77838 0.00000 0.00001 0.00001 0.00002 2.77840 D33 -1.32892 0.00000 -0.00005 0.00009 0.00005 -1.32887 D34 -1.43759 0.00000 -0.00007 -0.00007 -0.00014 -1.43773 D35 0.65855 0.00000 0.00002 -0.00005 -0.00003 0.65852 D36 2.83444 0.00000 -0.00003 0.00003 0.00000 2.83444 D37 2.82058 0.00000 0.00001 0.00000 0.00001 2.82059 D38 -1.36646 0.00000 0.00011 0.00002 0.00012 -1.36634 D39 0.80942 0.00000 0.00005 0.00010 0.00015 0.80957 D40 -1.08409 0.00000 0.00000 0.00002 0.00001 -1.08408 D41 3.09742 0.00000 -0.00001 0.00000 -0.00001 3.09741 D42 1.00415 0.00000 0.00002 0.00003 0.00005 1.00420 D43 1.01463 0.00000 0.00007 0.00005 0.00012 1.01474 D44 -1.08705 0.00000 0.00006 0.00003 0.00009 -1.08695 D45 3.10287 0.00000 0.00009 0.00006 0.00015 3.10302 D46 3.01154 0.00000 0.00001 -0.00012 -0.00011 3.01143 D47 0.90986 0.00000 0.00000 -0.00014 -0.00014 0.90973 D48 -1.18340 0.00000 0.00003 -0.00011 -0.00007 -1.18348 D49 -1.23801 0.00001 0.00160 0.00119 0.00279 -1.23522 D50 2.98526 0.00001 0.00161 0.00121 0.00281 2.98808 D51 0.94083 0.00001 0.00160 0.00130 0.00290 0.94373 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003466 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-5.839784D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069882 0.492396 0.727823 2 6 0 2.109409 0.251930 1.182475 3 1 0 2.165171 -0.744485 1.616733 4 1 0 1.915748 0.970602 1.978458 5 6 0 0.997458 0.328378 0.149764 6 6 0 -0.334364 -0.115416 0.751633 7 1 0 -0.191269 -1.127287 1.132772 8 1 0 -0.542906 0.519709 1.617579 9 6 0 -1.549990 -0.097273 -0.176527 10 1 0 -1.248639 -0.440875 -1.166982 11 6 0 -2.652484 -1.005183 0.344848 12 1 0 -2.316772 -2.041162 0.385094 13 1 0 -3.525786 -0.946060 -0.302796 14 1 0 -2.949606 -0.709183 1.355053 15 6 0 0.964958 1.677669 -0.542624 16 1 0 1.951703 1.918253 -0.937393 17 1 0 0.678213 2.446967 0.172774 18 1 0 0.241014 1.693294 -1.352965 19 8 0 1.337993 -0.600883 -0.956625 20 8 0 1.433641 -1.839219 -0.581711 21 8 0 -2.038885 1.221532 -0.390933 22 1 0 -2.447342 1.528734 0.419992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089514 0.000000 3 H 1.771593 1.088362 0.000000 4 H 1.767709 1.089763 1.770475 0.000000 5 C 2.157776 1.519465 2.160229 2.144721 0.000000 6 C 3.458163 2.508504 2.718786 2.783440 1.527400 7 H 3.663668 2.682877 2.435890 3.091252 2.120929 8 H 3.720840 2.701073 2.988623 2.525573 2.136307 9 C 4.744341 3.919187 4.175773 4.218489 2.603293 10 H 4.807380 4.156491 4.415353 4.679680 2.714870 11 C 5.927469 4.995756 4.989534 5.238430 3.890825 12 H 5.962586 5.048284 4.825569 5.433577 4.080959 13 H 6.828922 5.949507 6.009344 6.203870 4.721095 14 H 6.170207 5.152393 5.121588 5.184783 4.255417 15 C 2.729398 2.513656 3.459793 2.785642 1.516918 16 H 2.460962 2.700990 3.695850 3.066191 2.149464 17 H 3.138233 2.808204 3.805448 2.640387 2.142631 18 H 3.711378 3.463652 4.297005 3.798078 2.166424 19 O 2.651804 2.428605 2.706845 3.379064 1.484448 20 O 3.135059 2.818141 2.562564 3.831708 2.328903 21 O 5.280412 4.541375 5.056682 4.616936 3.210834 22 H 5.622145 4.793286 5.279677 4.666570 3.657940 6 7 8 9 10 6 C 0.000000 7 H 1.090700 0.000000 8 H 1.093954 1.752508 0.000000 9 C 1.529561 2.149725 2.147953 0.000000 10 H 2.150094 2.622607 3.028953 1.090814 0.000000 11 C 2.516116 2.587144 2.897492 1.520404 2.138891 12 H 2.787972 2.431451 3.350177 2.163811 2.471997 13 H 3.462220 3.634929 3.838475 2.154102 2.487454 14 H 2.748848 2.798686 2.715014 2.163122 3.053840 15 C 2.564857 3.465774 2.877673 3.099904 3.126989 16 H 3.494957 4.260661 3.834956 4.111340 3.982510 17 H 2.815351 3.801696 2.700540 3.400008 3.721201 18 H 2.834047 3.784367 3.288763 2.792459 2.609278 19 O 2.439385 2.642219 3.379354 3.033582 2.600100 20 O 2.806269 2.467110 3.782612 3.478592 3.080996 21 O 2.449139 3.354448 2.600890 1.422756 1.997583 22 H 2.697757 3.557017 2.465608 1.950634 2.799059 11 12 13 14 15 11 C 0.000000 12 H 1.089759 0.000000 13 H 1.088850 1.770355 0.000000 14 H 1.093806 1.765069 1.771033 0.000000 15 C 4.590336 5.045802 5.206558 4.962061 0.000000 16 H 5.602603 5.970413 6.213686 6.015111 1.089675 17 H 4.800052 5.399845 5.423321 4.951782 1.088962 18 H 4.305424 4.848637 4.717820 4.825485 1.086734 19 O 4.216775 4.151135 4.919653 4.872278 2.345709 20 O 4.272065 3.878284 5.046924 4.923504 3.548196 21 O 2.424075 3.365207 2.630038 2.757815 3.042062 22 H 2.543318 3.572454 2.794650 2.476869 3.548605 16 17 18 19 20 16 H 0.000000 17 H 1.770251 0.000000 18 H 1.774758 1.756999 0.000000 19 O 2.592886 3.316662 2.573654 0.000000 20 O 3.809659 4.417161 3.807340 1.297376 0.000000 21 O 4.087644 3.033493 2.519127 3.878725 4.632821 22 H 4.620154 3.267011 3.224548 4.556216 5.235317 21 22 21 O 0.000000 22 H 0.958546 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067024 0.517495 0.722989 2 6 0 2.108004 0.270808 1.177376 3 1 0 2.171082 -0.723959 1.614404 4 1 0 1.907985 0.990116 1.971209 5 6 0 0.996503 0.335799 0.143396 6 6 0 -0.332418 -0.116695 0.745198 7 1 0 -0.181837 -1.126382 1.129235 8 1 0 -0.546737 0.519144 1.609207 9 6 0 -1.547239 -0.110528 -0.184172 10 1 0 -1.242258 -0.454472 -1.173396 11 6 0 -2.643154 -1.025559 0.338623 12 1 0 -2.299442 -2.058784 0.382018 13 1 0 -3.516255 -0.974989 -0.310015 14 1 0 -2.943556 -0.729129 1.347732 15 6 0 0.954197 1.682907 -0.552703 16 1 0 1.939429 1.930079 -0.947182 17 1 0 0.660783 2.451897 0.160318 18 1 0 0.230947 1.690698 -1.363776 19 8 0 1.345332 -0.593795 -0.960126 20 8 0 1.450233 -1.830325 -0.581743 21 8 0 -2.046157 1.203848 -0.402644 22 1 0 -2.457783 1.510072 0.407048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591912 1.1331766 0.9497504 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6393225022 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6243331643 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000003 0.000027 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050218132 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006144 0.000002580 -0.000001618 2 6 -0.000002288 0.000006372 -0.000005991 3 1 -0.000001503 -0.000011208 0.000003171 4 1 0.000000445 0.000002548 0.000011820 5 6 -0.000021115 0.000030415 0.000022809 6 6 0.000000724 0.000004409 -0.000003313 7 1 0.000000054 -0.000006061 0.000006013 8 1 -0.000003281 0.000004109 0.000011315 9 6 0.000000538 0.000004251 -0.000014585 10 1 0.000004720 -0.000003675 -0.000010907 11 6 0.000004725 0.000002886 0.000002258 12 1 0.000004033 -0.000007154 0.000000758 13 1 -0.000004109 0.000002441 -0.000006075 14 1 -0.000005405 0.000000709 0.000009270 15 6 -0.000005183 -0.000017543 -0.000004803 16 1 0.000008381 0.000000096 -0.000004009 17 1 0.000001616 0.000006047 0.000008697 18 1 -0.000002200 0.000002564 -0.000004844 19 8 0.000014436 -0.000057954 -0.000017054 20 8 -0.000002605 0.000036997 -0.000008480 21 8 0.000010242 -0.000014136 -0.000015588 22 1 -0.000008368 0.000011306 0.000021155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057954 RMS 0.000012505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000038352 RMS 0.000006919 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.29D-08 DEPred=-5.84D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.58D-03 DXMaxT set to 3.42D-01 ITU= 0 0 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00215 0.00266 0.00284 0.00364 0.00378 Eigenvalues --- 0.00421 0.00771 0.03400 0.03975 0.04322 Eigenvalues --- 0.04705 0.04983 0.05524 0.05585 0.05614 Eigenvalues --- 0.05631 0.05763 0.05765 0.06526 0.07332 Eigenvalues --- 0.08377 0.09034 0.12671 0.15823 0.15974 Eigenvalues --- 0.15996 0.16000 0.16003 0.16008 0.16039 Eigenvalues --- 0.16143 0.16244 0.16605 0.17113 0.17415 Eigenvalues --- 0.18891 0.20644 0.25009 0.27283 0.28733 Eigenvalues --- 0.29485 0.29722 0.31253 0.32966 0.33710 Eigenvalues --- 0.33832 0.34054 0.34132 0.34184 0.34197 Eigenvalues --- 0.34217 0.34272 0.34342 0.34501 0.35696 Eigenvalues --- 0.37105 0.37424 0.41827 0.52111 0.62582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.21245069D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46324 -0.41045 -0.22499 0.15495 0.01725 Iteration 1 RMS(Cart)= 0.00035270 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 0.00001 0.00001 0.00000 0.00001 2.05890 R2 2.05671 0.00001 0.00002 0.00001 0.00003 2.05673 R3 2.05935 0.00001 0.00003 -0.00001 0.00002 2.05937 R4 2.87137 0.00001 -0.00003 0.00004 0.00000 2.87138 R5 2.88637 0.00000 -0.00003 -0.00001 -0.00003 2.88633 R6 2.86656 -0.00001 -0.00001 -0.00002 -0.00003 2.86653 R7 2.80520 0.00004 0.00020 0.00001 0.00021 2.80541 R8 2.06112 0.00001 0.00003 -0.00001 0.00002 2.06114 R9 2.06727 0.00001 0.00003 0.00000 0.00003 2.06731 R10 2.89045 0.00000 -0.00003 0.00001 -0.00002 2.89043 R11 2.06134 0.00001 0.00001 0.00001 0.00002 2.06136 R12 2.87315 0.00000 -0.00001 0.00002 0.00001 2.87315 R13 2.68862 0.00000 0.00008 -0.00005 0.00003 2.68865 R14 2.05935 0.00001 0.00002 0.00000 0.00002 2.05937 R15 2.05763 0.00001 0.00001 0.00000 0.00001 2.05764 R16 2.06699 0.00001 0.00002 0.00000 0.00002 2.06701 R17 2.05919 0.00001 0.00001 0.00001 0.00002 2.05920 R18 2.05784 0.00001 0.00004 -0.00001 0.00003 2.05787 R19 2.05363 0.00001 0.00000 0.00001 0.00000 2.05363 R20 2.45169 -0.00004 -0.00004 -0.00005 -0.00008 2.45160 R21 1.81139 0.00003 0.00003 0.00001 0.00004 1.81143 A1 1.90012 0.00000 0.00001 -0.00001 0.00000 1.90012 A2 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A3 1.92880 0.00000 0.00001 0.00002 0.00003 1.92883 A4 1.89803 0.00000 -0.00002 -0.00001 -0.00003 1.89800 A5 1.93343 -0.00001 -0.00003 -0.00003 -0.00006 1.93337 A6 1.91050 0.00001 0.00004 0.00003 0.00006 1.91056 A7 1.93442 0.00000 0.00000 0.00002 0.00002 1.93444 A8 1.95051 0.00000 0.00000 0.00005 0.00005 1.95056 A9 1.88303 0.00000 -0.00005 -0.00003 -0.00008 1.88295 A10 2.00383 0.00000 0.00007 0.00000 0.00007 2.00391 A11 1.88792 0.00000 -0.00001 -0.00002 -0.00003 1.88788 A12 1.79419 0.00000 -0.00003 -0.00002 -0.00005 1.79414 A13 1.86801 0.00000 -0.00002 0.00002 0.00001 1.86802 A14 1.88541 0.00000 0.00002 0.00001 0.00003 1.88544 A15 2.03804 -0.00001 0.00003 -0.00004 0.00000 2.03804 A16 1.86191 0.00000 -0.00006 0.00000 -0.00006 1.86184 A17 1.90426 0.00000 -0.00002 0.00001 -0.00001 1.90426 A18 1.89858 0.00000 0.00003 0.00000 0.00003 1.89862 A19 1.90465 0.00000 0.00005 -0.00002 0.00003 1.90468 A20 1.94028 -0.00001 0.00001 -0.00002 -0.00001 1.94026 A21 1.95577 0.00000 0.00001 -0.00003 -0.00002 1.95575 A22 1.90032 0.00000 0.00004 -0.00001 0.00003 1.90036 A23 1.82356 0.00000 -0.00007 0.00006 0.00000 1.82355 A24 1.93481 0.00000 -0.00004 0.00002 -0.00002 1.93478 A25 1.93581 0.00000 0.00002 -0.00002 0.00000 1.93581 A26 1.92324 0.00000 -0.00004 0.00001 -0.00003 1.92321 A27 1.93060 0.00001 0.00002 0.00001 0.00002 1.93062 A28 1.89723 0.00000 0.00001 0.00001 0.00002 1.89724 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.89312 0.00000 0.00000 -0.00001 -0.00001 1.89311 A31 1.92021 0.00000 -0.00005 0.00000 -0.00005 1.92016 A32 1.91151 0.00000 -0.00001 -0.00002 -0.00004 1.91148 A33 1.94703 0.00001 0.00002 0.00005 0.00007 1.94710 A34 1.89703 0.00000 -0.00004 0.00000 -0.00005 1.89698 A35 1.90702 0.00000 0.00007 -0.00004 0.00003 1.90705 A36 1.88000 0.00000 0.00002 0.00002 0.00003 1.88003 A37 1.98127 0.00000 -0.00002 0.00003 0.00001 1.98128 A38 1.89232 0.00000 -0.00004 0.00005 0.00001 1.89233 D1 3.06245 0.00000 0.00024 0.00017 0.00041 3.06286 D2 -0.96156 0.00000 0.00034 0.00022 0.00057 -0.96099 D3 0.99846 0.00000 0.00029 0.00020 0.00048 0.99895 D4 0.95501 0.00000 0.00025 0.00019 0.00043 0.95544 D5 -3.06900 0.00000 0.00035 0.00024 0.00059 -3.06841 D6 -1.10898 0.00000 0.00029 0.00022 0.00051 -1.10848 D7 -1.13790 0.00000 0.00027 0.00020 0.00047 -1.13743 D8 1.12128 0.00000 0.00037 0.00026 0.00062 1.12190 D9 3.08130 0.00000 0.00031 0.00023 0.00054 3.08184 D10 -0.99799 0.00000 0.00013 0.00026 0.00038 -0.99760 D11 1.00113 0.00000 0.00006 0.00027 0.00033 1.00146 D12 -3.13679 0.00000 0.00015 0.00025 0.00039 -3.13640 D13 3.05475 0.00000 0.00007 0.00017 0.00024 3.05499 D14 -1.22932 0.00000 0.00000 0.00018 0.00018 -1.22914 D15 0.91595 0.00000 0.00008 0.00017 0.00025 0.91619 D16 1.06303 0.00000 0.00006 0.00022 0.00028 1.06331 D17 3.06215 0.00000 0.00000 0.00023 0.00023 3.06237 D18 -1.07577 0.00000 0.00008 0.00021 0.00029 -1.07548 D19 0.91485 0.00000 0.00046 0.00004 0.00050 0.91535 D20 -1.16927 0.00000 0.00056 0.00006 0.00061 -1.16866 D21 3.03424 0.00000 0.00053 0.00002 0.00055 3.03479 D22 3.13714 0.00000 0.00053 0.00011 0.00064 3.13778 D23 1.05302 0.00000 0.00062 0.00013 0.00075 1.05377 D24 -1.02665 0.00000 0.00060 0.00009 0.00069 -1.02596 D25 -1.10026 0.00000 0.00053 0.00007 0.00060 -1.09966 D26 3.09880 0.00000 0.00063 0.00009 0.00071 3.09952 D27 1.01913 0.00000 0.00060 0.00005 0.00065 1.01978 D28 1.06738 0.00000 0.00008 0.00004 0.00013 1.06751 D29 -1.02619 0.00000 0.00012 0.00005 0.00016 -1.02603 D30 3.13058 0.00000 0.00005 0.00007 0.00012 3.13070 D31 0.68214 0.00000 -0.00017 0.00005 -0.00012 0.68202 D32 2.77840 0.00000 -0.00008 0.00002 -0.00006 2.77833 D33 -1.32887 0.00000 -0.00012 0.00000 -0.00012 -1.32899 D34 -1.43773 0.00000 -0.00016 0.00004 -0.00012 -1.43785 D35 0.65852 0.00000 -0.00007 0.00000 -0.00006 0.65846 D36 2.83444 0.00000 -0.00011 -0.00001 -0.00012 2.83432 D37 2.82059 0.00000 -0.00009 0.00003 -0.00006 2.82053 D38 -1.36634 0.00000 0.00000 0.00000 0.00000 -1.36635 D39 0.80957 0.00000 -0.00004 -0.00001 -0.00006 0.80951 D40 -1.08408 0.00000 0.00002 -0.00002 -0.00001 -1.08408 D41 3.09741 0.00000 0.00003 -0.00003 -0.00001 3.09740 D42 1.00420 0.00000 0.00004 -0.00003 0.00001 1.00421 D43 1.01474 0.00000 0.00011 -0.00007 0.00005 1.01479 D44 -1.08695 0.00000 0.00012 -0.00007 0.00005 -1.08691 D45 3.10302 0.00000 0.00013 -0.00007 0.00006 3.10308 D46 3.01143 0.00000 0.00003 0.00002 0.00005 3.01147 D47 0.90973 0.00000 0.00004 0.00001 0.00005 0.90978 D48 -1.18348 0.00000 0.00005 0.00001 0.00006 -1.18342 D49 -1.23522 0.00000 0.00074 0.00027 0.00101 -1.23420 D50 2.98808 0.00000 0.00072 0.00027 0.00099 2.98907 D51 0.94373 0.00000 0.00073 0.00023 0.00096 0.94469 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.799430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5195 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5274 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5169 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4844 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.094 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5296 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5204 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4228 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0867 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2974 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9585 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8687 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4159 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5122 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7494 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7774 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4634 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8342 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7561 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8898 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.811 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.1697 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.7995 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0291 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0261 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.7712 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6794 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1063 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.7807 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1285 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.1697 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.0576 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.8805 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.4822 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8562 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.9137 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1937 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.615 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.703 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8685 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4679 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.02 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5217 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.5564 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6916 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.2642 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7159 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5183 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4217 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 175.4656 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -55.0931 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 57.2078 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 54.7178 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -175.8409 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -63.5399 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -65.1967 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 64.2446 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 176.5455 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.1804 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 57.3606 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.7248 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.0243 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -70.4347 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.4799 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 60.9072 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 175.4482 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -61.6372 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 52.4169 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -66.9942 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 173.8492 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 179.7449 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 60.3339 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -58.8227 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -63.0405 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 177.5484 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 58.3918 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.1563 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.7966 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.3691 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 39.0838 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 159.1905 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -76.1388 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -82.3761 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 37.7306 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 162.4013 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 161.6077 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -78.2856 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 46.3851 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -62.1131 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 177.4685 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 57.5366 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 58.1406 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -62.2779 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.7902 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 172.5421 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 52.1236 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -67.8083 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.7727 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 171.2042 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 54.0715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069882 0.492396 0.727823 2 6 0 2.109409 0.251930 1.182475 3 1 0 2.165171 -0.744485 1.616733 4 1 0 1.915748 0.970602 1.978458 5 6 0 0.997458 0.328378 0.149764 6 6 0 -0.334364 -0.115416 0.751633 7 1 0 -0.191269 -1.127287 1.132772 8 1 0 -0.542906 0.519709 1.617579 9 6 0 -1.549990 -0.097273 -0.176527 10 1 0 -1.248639 -0.440875 -1.166982 11 6 0 -2.652484 -1.005183 0.344848 12 1 0 -2.316772 -2.041162 0.385094 13 1 0 -3.525786 -0.946060 -0.302796 14 1 0 -2.949606 -0.709183 1.355053 15 6 0 0.964958 1.677669 -0.542624 16 1 0 1.951703 1.918253 -0.937393 17 1 0 0.678213 2.446967 0.172774 18 1 0 0.241014 1.693294 -1.352965 19 8 0 1.337993 -0.600883 -0.956625 20 8 0 1.433641 -1.839219 -0.581711 21 8 0 -2.038885 1.221532 -0.390933 22 1 0 -2.447342 1.528734 0.419992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089514 0.000000 3 H 1.771593 1.088362 0.000000 4 H 1.767709 1.089763 1.770475 0.000000 5 C 2.157776 1.519465 2.160229 2.144721 0.000000 6 C 3.458163 2.508504 2.718786 2.783440 1.527400 7 H 3.663668 2.682877 2.435890 3.091252 2.120929 8 H 3.720840 2.701073 2.988623 2.525573 2.136307 9 C 4.744341 3.919187 4.175773 4.218489 2.603293 10 H 4.807380 4.156491 4.415353 4.679680 2.714870 11 C 5.927469 4.995756 4.989534 5.238430 3.890825 12 H 5.962586 5.048284 4.825569 5.433577 4.080959 13 H 6.828922 5.949507 6.009344 6.203870 4.721095 14 H 6.170207 5.152393 5.121588 5.184783 4.255417 15 C 2.729398 2.513656 3.459793 2.785642 1.516918 16 H 2.460962 2.700990 3.695850 3.066191 2.149464 17 H 3.138233 2.808204 3.805448 2.640387 2.142631 18 H 3.711378 3.463652 4.297005 3.798078 2.166424 19 O 2.651804 2.428605 2.706845 3.379064 1.484448 20 O 3.135059 2.818141 2.562564 3.831708 2.328903 21 O 5.280412 4.541375 5.056682 4.616936 3.210834 22 H 5.622145 4.793286 5.279677 4.666570 3.657940 6 7 8 9 10 6 C 0.000000 7 H 1.090700 0.000000 8 H 1.093954 1.752508 0.000000 9 C 1.529561 2.149725 2.147953 0.000000 10 H 2.150094 2.622607 3.028953 1.090814 0.000000 11 C 2.516116 2.587144 2.897492 1.520404 2.138891 12 H 2.787972 2.431451 3.350177 2.163811 2.471997 13 H 3.462220 3.634929 3.838475 2.154102 2.487454 14 H 2.748848 2.798686 2.715014 2.163122 3.053840 15 C 2.564857 3.465774 2.877673 3.099904 3.126989 16 H 3.494957 4.260661 3.834956 4.111340 3.982510 17 H 2.815351 3.801696 2.700540 3.400008 3.721201 18 H 2.834047 3.784367 3.288763 2.792459 2.609278 19 O 2.439385 2.642219 3.379354 3.033582 2.600100 20 O 2.806269 2.467110 3.782612 3.478592 3.080996 21 O 2.449139 3.354448 2.600890 1.422756 1.997583 22 H 2.697757 3.557017 2.465608 1.950634 2.799059 11 12 13 14 15 11 C 0.000000 12 H 1.089759 0.000000 13 H 1.088850 1.770355 0.000000 14 H 1.093806 1.765069 1.771033 0.000000 15 C 4.590336 5.045802 5.206558 4.962061 0.000000 16 H 5.602603 5.970413 6.213686 6.015111 1.089675 17 H 4.800052 5.399845 5.423321 4.951782 1.088962 18 H 4.305424 4.848637 4.717820 4.825485 1.086734 19 O 4.216775 4.151135 4.919653 4.872278 2.345709 20 O 4.272065 3.878284 5.046924 4.923504 3.548196 21 O 2.424075 3.365207 2.630038 2.757815 3.042062 22 H 2.543318 3.572454 2.794650 2.476869 3.548605 16 17 18 19 20 16 H 0.000000 17 H 1.770251 0.000000 18 H 1.774758 1.756999 0.000000 19 O 2.592886 3.316662 2.573654 0.000000 20 O 3.809659 4.417161 3.807340 1.297376 0.000000 21 O 4.087644 3.033493 2.519127 3.878725 4.632821 22 H 4.620154 3.267011 3.224548 4.556216 5.235317 21 22 21 O 0.000000 22 H 0.958546 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067024 0.517495 0.722989 2 6 0 2.108004 0.270808 1.177376 3 1 0 2.171082 -0.723959 1.614404 4 1 0 1.907985 0.990116 1.971209 5 6 0 0.996503 0.335799 0.143396 6 6 0 -0.332418 -0.116695 0.745198 7 1 0 -0.181837 -1.126382 1.129235 8 1 0 -0.546737 0.519144 1.609207 9 6 0 -1.547239 -0.110528 -0.184172 10 1 0 -1.242258 -0.454472 -1.173396 11 6 0 -2.643154 -1.025559 0.338623 12 1 0 -2.299442 -2.058784 0.382018 13 1 0 -3.516255 -0.974989 -0.310015 14 1 0 -2.943556 -0.729129 1.347732 15 6 0 0.954197 1.682907 -0.552703 16 1 0 1.939429 1.930079 -0.947182 17 1 0 0.660783 2.451897 0.160318 18 1 0 0.230947 1.690698 -1.363776 19 8 0 1.345332 -0.593795 -0.960126 20 8 0 1.450233 -1.830325 -0.581743 21 8 0 -2.046157 1.203848 -0.402644 22 1 0 -2.457783 1.510072 0.407048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591912 1.1331766 0.9497504 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36583 -19.31683 -19.25684 -10.36242 -10.34371 Alpha occ. eigenvalues -- -10.29334 -10.28539 -10.28133 -10.28071 -1.30229 Alpha occ. eigenvalues -- -1.13377 -0.99214 -0.89583 -0.86332 -0.80194 Alpha occ. eigenvalues -- -0.79851 -0.71458 -0.67455 -0.61199 -0.60292 Alpha occ. eigenvalues -- -0.58454 -0.56625 -0.55458 -0.53998 -0.52483 Alpha occ. eigenvalues -- -0.49665 -0.49111 -0.47901 -0.47665 -0.47049 Alpha occ. eigenvalues -- -0.45189 -0.44195 -0.43118 -0.41002 -0.36713 Alpha occ. eigenvalues -- -0.35950 -0.35653 Alpha virt. eigenvalues -- 0.02586 0.03388 0.03819 0.04071 0.05310 Alpha virt. eigenvalues -- 0.05404 0.05567 0.05831 0.06682 0.07584 Alpha virt. eigenvalues -- 0.07791 0.08316 0.08672 0.09922 0.10710 Alpha virt. eigenvalues -- 0.10896 0.11377 0.11821 0.12520 0.12620 Alpha virt. eigenvalues -- 0.13340 0.13597 0.13729 0.14081 0.14178 Alpha virt. eigenvalues -- 0.14640 0.14923 0.15375 0.15653 0.16957 Alpha virt. eigenvalues -- 0.17250 0.17855 0.18027 0.18427 0.19298 Alpha virt. eigenvalues -- 0.19699 0.20226 0.20584 0.21108 0.21338 Alpha virt. eigenvalues -- 0.22489 0.23052 0.23129 0.23504 0.24254 Alpha virt. eigenvalues -- 0.24546 0.24835 0.25526 0.25946 0.26315 Alpha virt. eigenvalues -- 0.27301 0.27706 0.27815 0.28359 0.28824 Alpha virt. eigenvalues -- 0.29044 0.29939 0.29996 0.30243 0.30586 Alpha virt. eigenvalues -- 0.30743 0.32516 0.33230 0.33318 0.33708 Alpha virt. eigenvalues -- 0.34138 0.34506 0.34852 0.35021 0.35688 Alpha virt. eigenvalues -- 0.36522 0.36838 0.37052 0.37573 0.37777 Alpha virt. eigenvalues -- 0.38297 0.38498 0.39140 0.39408 0.39825 Alpha virt. eigenvalues -- 0.40272 0.40697 0.40955 0.41942 0.42059 Alpha virt. eigenvalues -- 0.42681 0.42915 0.43217 0.43696 0.43811 Alpha virt. eigenvalues -- 0.45092 0.45408 0.45909 0.46032 0.46478 Alpha virt. eigenvalues -- 0.46649 0.47711 0.48201 0.48849 0.49263 Alpha virt. eigenvalues -- 0.49543 0.49907 0.50320 0.50510 0.51070 Alpha virt. eigenvalues -- 0.51319 0.51600 0.52208 0.52469 0.53390 Alpha virt. eigenvalues -- 0.53781 0.54392 0.55080 0.55325 0.55966 Alpha virt. eigenvalues -- 0.56834 0.57021 0.57305 0.58013 0.58210 Alpha virt. eigenvalues -- 0.58853 0.59966 0.60194 0.60644 0.61502 Alpha virt. eigenvalues -- 0.62169 0.62813 0.63428 0.63788 0.64233 Alpha virt. eigenvalues -- 0.64639 0.65831 0.66721 0.66957 0.68308 Alpha virt. eigenvalues -- 0.68984 0.69266 0.70141 0.71101 0.71887 Alpha virt. eigenvalues -- 0.72245 0.72923 0.73181 0.74172 0.74978 Alpha virt. eigenvalues -- 0.75664 0.76132 0.76842 0.76959 0.78525 Alpha virt. eigenvalues -- 0.79252 0.79353 0.79993 0.80612 0.81146 Alpha virt. eigenvalues -- 0.81456 0.82362 0.82934 0.83461 0.83528 Alpha virt. eigenvalues -- 0.84567 0.85123 0.86214 0.86457 0.87138 Alpha virt. eigenvalues -- 0.87670 0.87913 0.88376 0.88776 0.89504 Alpha virt. eigenvalues -- 0.90230 0.90633 0.91173 0.91895 0.92446 Alpha virt. eigenvalues -- 0.92785 0.92989 0.93224 0.94735 0.95102 Alpha virt. eigenvalues -- 0.95450 0.96895 0.97383 0.97892 0.98328 Alpha virt. eigenvalues -- 0.98967 0.99457 0.99843 1.00048 1.00708 Alpha virt. eigenvalues -- 1.01147 1.01692 1.02844 1.04351 1.05061 Alpha virt. eigenvalues -- 1.05523 1.06123 1.06782 1.07248 1.07617 Alpha virt. eigenvalues -- 1.08223 1.08811 1.09616 1.09966 1.11170 Alpha virt. eigenvalues -- 1.11303 1.12439 1.12896 1.13176 1.13865 Alpha virt. eigenvalues -- 1.14217 1.15215 1.15674 1.16679 1.17636 Alpha virt. eigenvalues -- 1.17741 1.18291 1.19025 1.19661 1.20369 Alpha virt. eigenvalues -- 1.20772 1.22197 1.22654 1.23810 1.24124 Alpha virt. eigenvalues -- 1.24957 1.26097 1.27158 1.27393 1.28264 Alpha virt. eigenvalues -- 1.29647 1.29870 1.30264 1.30786 1.31306 Alpha virt. eigenvalues -- 1.32001 1.33055 1.34376 1.34873 1.35340 Alpha virt. eigenvalues -- 1.36130 1.36561 1.36850 1.37738 1.38051 Alpha virt. eigenvalues -- 1.39861 1.40650 1.41267 1.41694 1.43182 Alpha virt. eigenvalues -- 1.44144 1.44344 1.45086 1.45523 1.46023 Alpha virt. eigenvalues -- 1.46967 1.47321 1.48419 1.49240 1.50040 Alpha virt. eigenvalues -- 1.50928 1.51477 1.51841 1.52683 1.53881 Alpha virt. eigenvalues -- 1.54343 1.55823 1.56300 1.56559 1.57001 Alpha virt. eigenvalues -- 1.57640 1.58019 1.58637 1.59202 1.59820 Alpha virt. eigenvalues -- 1.60469 1.61068 1.61618 1.62532 1.62747 Alpha virt. eigenvalues -- 1.63370 1.63980 1.65268 1.65637 1.66396 Alpha virt. eigenvalues -- 1.67471 1.67802 1.68681 1.69174 1.70009 Alpha virt. eigenvalues -- 1.70979 1.72077 1.72277 1.72548 1.72637 Alpha virt. eigenvalues -- 1.74303 1.74787 1.75788 1.75887 1.77212 Alpha virt. eigenvalues -- 1.77792 1.78275 1.79474 1.80242 1.80921 Alpha virt. eigenvalues -- 1.81048 1.81570 1.82841 1.84277 1.84375 Alpha virt. eigenvalues -- 1.85332 1.85790 1.86470 1.87351 1.88435 Alpha virt. eigenvalues -- 1.89407 1.91005 1.92163 1.92757 1.93966 Alpha virt. eigenvalues -- 1.94919 1.95876 1.96079 1.96371 1.96654 Alpha virt. eigenvalues -- 1.97747 1.98793 1.99685 2.00339 2.02108 Alpha virt. eigenvalues -- 2.02387 2.03605 2.03917 2.05328 2.05973 Alpha virt. eigenvalues -- 2.06895 2.07984 2.08813 2.09980 2.11196 Alpha virt. eigenvalues -- 2.12399 2.12879 2.13919 2.14512 2.15783 Alpha virt. eigenvalues -- 2.16079 2.18040 2.18219 2.18977 2.20805 Alpha virt. eigenvalues -- 2.21671 2.21972 2.23122 2.24346 2.25323 Alpha virt. eigenvalues -- 2.25829 2.26721 2.27628 2.27783 2.31072 Alpha virt. eigenvalues -- 2.31298 2.33112 2.33648 2.34165 2.35244 Alpha virt. eigenvalues -- 2.35780 2.36338 2.38197 2.39082 2.40734 Alpha virt. eigenvalues -- 2.42189 2.43195 2.44567 2.47750 2.49622 Alpha virt. eigenvalues -- 2.50875 2.52465 2.52976 2.54526 2.55396 Alpha virt. eigenvalues -- 2.57577 2.58935 2.59889 2.62800 2.65616 Alpha virt. eigenvalues -- 2.66663 2.67597 2.70523 2.71721 2.72006 Alpha virt. eigenvalues -- 2.73250 2.73946 2.74930 2.77718 2.80070 Alpha virt. eigenvalues -- 2.82543 2.83225 2.85405 2.87738 2.90187 Alpha virt. eigenvalues -- 2.93236 2.94542 2.97014 2.98811 3.00727 Alpha virt. eigenvalues -- 3.02683 3.03711 3.05330 3.08270 3.08556 Alpha virt. eigenvalues -- 3.10713 3.16457 3.18253 3.20833 3.21674 Alpha virt. eigenvalues -- 3.24048 3.24545 3.26393 3.27809 3.28417 Alpha virt. eigenvalues -- 3.31858 3.34116 3.35234 3.35977 3.37471 Alpha virt. eigenvalues -- 3.37923 3.40751 3.41585 3.41907 3.42586 Alpha virt. eigenvalues -- 3.43584 3.45085 3.46470 3.47456 3.49819 Alpha virt. eigenvalues -- 3.50916 3.51391 3.52208 3.52749 3.54195 Alpha virt. eigenvalues -- 3.54677 3.56872 3.57712 3.59104 3.60348 Alpha virt. eigenvalues -- 3.61992 3.62182 3.63099 3.63357 3.64467 Alpha virt. eigenvalues -- 3.65202 3.66352 3.67917 3.68770 3.69573 Alpha virt. eigenvalues -- 3.69844 3.72712 3.73698 3.74370 3.75230 Alpha virt. eigenvalues -- 3.75983 3.76769 3.77778 3.79512 3.79918 Alpha virt. eigenvalues -- 3.81190 3.82025 3.83183 3.84860 3.86415 Alpha virt. eigenvalues -- 3.87094 3.87544 3.88501 3.89321 3.91170 Alpha virt. eigenvalues -- 3.92229 3.93254 3.94779 3.94919 3.96271 Alpha virt. eigenvalues -- 3.97505 3.98642 3.99958 4.00703 4.02392 Alpha virt. eigenvalues -- 4.03523 4.04394 4.05222 4.06509 4.06865 Alpha virt. eigenvalues -- 4.08201 4.10010 4.11001 4.12117 4.13168 Alpha virt. eigenvalues -- 4.16727 4.16975 4.18366 4.18898 4.20089 Alpha virt. eigenvalues -- 4.21333 4.22961 4.23391 4.24524 4.27638 Alpha virt. eigenvalues -- 4.28435 4.32664 4.33142 4.34237 4.36281 Alpha virt. eigenvalues -- 4.37054 4.39707 4.40954 4.41536 4.41848 Alpha virt. eigenvalues -- 4.43029 4.44465 4.45893 4.46343 4.48438 Alpha virt. eigenvalues -- 4.50751 4.52365 4.53437 4.54089 4.55388 Alpha virt. eigenvalues -- 4.57491 4.58915 4.59452 4.60800 4.61033 Alpha virt. eigenvalues -- 4.62080 4.63349 4.65930 4.67265 4.67864 Alpha virt. eigenvalues -- 4.68578 4.70106 4.71454 4.72563 4.73781 Alpha virt. eigenvalues -- 4.76357 4.77705 4.78068 4.79963 4.80741 Alpha virt. eigenvalues -- 4.83069 4.83662 4.84988 4.86438 4.86715 Alpha virt. eigenvalues -- 4.89402 4.89653 4.90962 4.91948 4.94313 Alpha virt. eigenvalues -- 4.96073 4.96591 5.00714 5.02349 5.04399 Alpha virt. eigenvalues -- 5.05144 5.05491 5.07137 5.08669 5.10765 Alpha virt. eigenvalues -- 5.11650 5.13116 5.13471 5.14975 5.16139 Alpha virt. eigenvalues -- 5.18332 5.19414 5.19965 5.21365 5.23484 Alpha virt. eigenvalues -- 5.25240 5.26499 5.27230 5.28200 5.29876 Alpha virt. eigenvalues -- 5.30662 5.33427 5.36311 5.36620 5.37984 Alpha virt. eigenvalues -- 5.39680 5.41131 5.42624 5.47433 5.48652 Alpha virt. eigenvalues -- 5.49480 5.50715 5.51859 5.54290 5.55969 Alpha virt. eigenvalues -- 5.57814 5.59892 5.61897 5.62850 5.66367 Alpha virt. eigenvalues -- 5.67342 5.71293 5.73186 5.78826 5.81909 Alpha virt. eigenvalues -- 5.85272 5.85733 5.88129 5.88338 5.91000 Alpha virt. eigenvalues -- 5.93191 5.93866 5.96046 5.98829 6.00478 Alpha virt. eigenvalues -- 6.04107 6.05442 6.06215 6.07963 6.10650 Alpha virt. eigenvalues -- 6.12358 6.14268 6.25628 6.29387 6.32308 Alpha virt. eigenvalues -- 6.38074 6.40241 6.41896 6.48593 6.53101 Alpha virt. eigenvalues -- 6.54811 6.55691 6.57681 6.59931 6.62333 Alpha virt. eigenvalues -- 6.65657 6.67329 6.67509 6.69486 6.70637 Alpha virt. eigenvalues -- 6.73792 6.75706 6.79716 6.82446 6.85295 Alpha virt. eigenvalues -- 6.87956 6.94380 7.02338 7.04101 7.05603 Alpha virt. eigenvalues -- 7.07457 7.16025 7.17949 7.20969 7.23872 Alpha virt. eigenvalues -- 7.28154 7.32099 7.36401 7.44583 7.50923 Alpha virt. eigenvalues -- 7.52955 7.63192 7.84396 7.91424 8.01913 Alpha virt. eigenvalues -- 8.32712 8.40260 13.79049 15.97897 16.54098 Alpha virt. eigenvalues -- 17.53463 17.81136 18.05452 18.29366 18.70066 Alpha virt. eigenvalues -- 19.76409 Beta occ. eigenvalues -- -19.35671 -19.30019 -19.25683 -10.36276 -10.34372 Beta occ. eigenvalues -- -10.29314 -10.28519 -10.28133 -10.28072 -1.27353 Beta occ. eigenvalues -- -1.13376 -0.97120 -0.88470 -0.85329 -0.80057 Beta occ. eigenvalues -- -0.79779 -0.71425 -0.66494 -0.60425 -0.58461 Beta occ. eigenvalues -- -0.56914 -0.56333 -0.54321 -0.52951 -0.50614 Beta occ. eigenvalues -- -0.49588 -0.48714 -0.47619 -0.47162 -0.46276 Beta occ. eigenvalues -- -0.44887 -0.43668 -0.42429 -0.40922 -0.36353 Beta occ. eigenvalues -- -0.34110 Beta virt. eigenvalues -- -0.02692 0.02589 0.03396 0.03826 0.04095 Beta virt. eigenvalues -- 0.05314 0.05422 0.05582 0.05838 0.06696 Beta virt. eigenvalues -- 0.07586 0.07834 0.08317 0.08692 0.09942 Beta virt. eigenvalues -- 0.10726 0.10923 0.11385 0.11917 0.12580 Beta virt. eigenvalues -- 0.12644 0.13353 0.13687 0.13756 0.14103 Beta virt. eigenvalues -- 0.14189 0.14657 0.14922 0.15378 0.15691 Beta virt. eigenvalues -- 0.16987 0.17278 0.17890 0.18087 0.18670 Beta virt. eigenvalues -- 0.19415 0.19825 0.20296 0.20663 0.21180 Beta virt. eigenvalues -- 0.21398 0.22712 0.23132 0.23297 0.23737 Beta virt. eigenvalues -- 0.24331 0.24582 0.24852 0.25583 0.26077 Beta virt. eigenvalues -- 0.26456 0.27377 0.27734 0.27964 0.28462 Beta virt. eigenvalues -- 0.28943 0.29354 0.29952 0.30193 0.30322 Beta virt. eigenvalues -- 0.30684 0.30811 0.32619 0.33249 0.33404 Beta virt. eigenvalues -- 0.33822 0.34152 0.34519 0.34890 0.35033 Beta virt. eigenvalues -- 0.35724 0.36538 0.36851 0.37050 0.37588 Beta virt. eigenvalues -- 0.37811 0.38336 0.38533 0.39166 0.39402 Beta virt. eigenvalues -- 0.39831 0.40309 0.40739 0.40964 0.41958 Beta virt. eigenvalues -- 0.42063 0.42752 0.42954 0.43239 0.43696 Beta virt. eigenvalues -- 0.43896 0.45110 0.45427 0.45963 0.46050 Beta virt. eigenvalues -- 0.46509 0.46662 0.47719 0.48236 0.48879 Beta virt. eigenvalues -- 0.49290 0.49576 0.49922 0.50356 0.50528 Beta virt. eigenvalues -- 0.51089 0.51330 0.51630 0.52246 0.52494 Beta virt. eigenvalues -- 0.53394 0.53873 0.54397 0.55100 0.55335 Beta virt. eigenvalues -- 0.55984 0.56883 0.57064 0.57325 0.58027 Beta virt. eigenvalues -- 0.58242 0.58908 0.59997 0.60201 0.60660 Beta virt. eigenvalues -- 0.61517 0.62223 0.62874 0.63449 0.63821 Beta virt. eigenvalues -- 0.64252 0.64687 0.65851 0.66770 0.67088 Beta virt. eigenvalues -- 0.68370 0.69006 0.69283 0.70189 0.71149 Beta virt. eigenvalues -- 0.71912 0.72328 0.72937 0.73387 0.74260 Beta virt. eigenvalues -- 0.75117 0.75911 0.76194 0.76943 0.76984 Beta virt. eigenvalues -- 0.78603 0.79250 0.79406 0.79994 0.80738 Beta virt. eigenvalues -- 0.81254 0.81535 0.82418 0.82975 0.83514 Beta virt. eigenvalues -- 0.83594 0.84692 0.85186 0.86253 0.86550 Beta virt. eigenvalues -- 0.87166 0.87763 0.87954 0.88418 0.88858 Beta virt. eigenvalues -- 0.89550 0.90262 0.90760 0.91212 0.91918 Beta virt. eigenvalues -- 0.92475 0.92842 0.93037 0.93272 0.94867 Beta virt. eigenvalues -- 0.95222 0.95476 0.97010 0.97441 0.97946 Beta virt. eigenvalues -- 0.98392 0.99061 0.99499 0.99885 1.00120 Beta virt. eigenvalues -- 1.00765 1.01226 1.01737 1.03007 1.04414 Beta virt. eigenvalues -- 1.05081 1.05597 1.06158 1.06856 1.07320 Beta virt. eigenvalues -- 1.07639 1.08277 1.08820 1.09689 1.09972 Beta virt. eigenvalues -- 1.11208 1.11348 1.12447 1.12933 1.13228 Beta virt. eigenvalues -- 1.13930 1.14354 1.15256 1.15687 1.16733 Beta virt. eigenvalues -- 1.17684 1.17793 1.18313 1.19099 1.19743 Beta virt. eigenvalues -- 1.20421 1.20816 1.22293 1.22680 1.23840 Beta virt. eigenvalues -- 1.24164 1.25053 1.26186 1.27226 1.27407 Beta virt. eigenvalues -- 1.28313 1.29675 1.29930 1.30277 1.30855 Beta virt. eigenvalues -- 1.31351 1.32020 1.33067 1.34389 1.34940 Beta virt. eigenvalues -- 1.35538 1.36147 1.36602 1.36867 1.37775 Beta virt. eigenvalues -- 1.38091 1.39908 1.40678 1.41342 1.41850 Beta virt. eigenvalues -- 1.43218 1.44182 1.44423 1.45132 1.45673 Beta virt. eigenvalues -- 1.46116 1.47027 1.47500 1.48529 1.49325 Beta virt. eigenvalues -- 1.50265 1.51016 1.51551 1.51919 1.52736 Beta virt. eigenvalues -- 1.54040 1.54470 1.55882 1.56360 1.56632 Beta virt. eigenvalues -- 1.57054 1.57678 1.58035 1.58704 1.59243 Beta virt. eigenvalues -- 1.59843 1.60538 1.61063 1.61676 1.62610 Beta virt. eigenvalues -- 1.62803 1.63400 1.64034 1.65339 1.65784 Beta virt. eigenvalues -- 1.66496 1.67541 1.67828 1.68733 1.69261 Beta virt. eigenvalues -- 1.70110 1.71093 1.72128 1.72338 1.72620 Beta virt. eigenvalues -- 1.72702 1.74328 1.74851 1.75838 1.76047 Beta virt. eigenvalues -- 1.77279 1.77877 1.78318 1.79552 1.80377 Beta virt. eigenvalues -- 1.80958 1.81114 1.81609 1.82868 1.84322 Beta virt. eigenvalues -- 1.84464 1.85361 1.85848 1.86519 1.87478 Beta virt. eigenvalues -- 1.88549 1.89757 1.91035 1.92235 1.92870 Beta virt. eigenvalues -- 1.94128 1.95014 1.95949 1.96115 1.96478 Beta virt. eigenvalues -- 1.96794 1.97808 1.98867 1.99797 2.00516 Beta virt. eigenvalues -- 2.02292 2.02580 2.03773 2.04034 2.05545 Beta virt. eigenvalues -- 2.06160 2.07229 2.08058 2.08912 2.10084 Beta virt. eigenvalues -- 2.11336 2.12538 2.12961 2.14156 2.14637 Beta virt. eigenvalues -- 2.15881 2.16435 2.18335 2.18477 2.19171 Beta virt. eigenvalues -- 2.20936 2.21967 2.22632 2.23227 2.24697 Beta virt. eigenvalues -- 2.25504 2.26347 2.27251 2.27851 2.28239 Beta virt. eigenvalues -- 2.31297 2.31563 2.33303 2.33845 2.34352 Beta virt. eigenvalues -- 2.35593 2.36161 2.36696 2.38470 2.39499 Beta virt. eigenvalues -- 2.41020 2.42474 2.43696 2.44910 2.47963 Beta virt. eigenvalues -- 2.49873 2.50996 2.52723 2.53313 2.54736 Beta virt. eigenvalues -- 2.55702 2.57916 2.59398 2.60174 2.62974 Beta virt. eigenvalues -- 2.66080 2.66818 2.68131 2.70853 2.72092 Beta virt. eigenvalues -- 2.72163 2.73558 2.74131 2.75152 2.78125 Beta virt. eigenvalues -- 2.80293 2.82650 2.83399 2.85530 2.87861 Beta virt. eigenvalues -- 2.90329 2.93467 2.94736 2.97247 2.99032 Beta virt. eigenvalues -- 3.00939 3.02825 3.03970 3.05581 3.08478 Beta virt. eigenvalues -- 3.08801 3.10965 3.16601 3.18747 3.20905 Beta virt. eigenvalues -- 3.21829 3.24208 3.24924 3.26440 3.27894 Beta virt. eigenvalues -- 3.28935 3.31953 3.34222 3.35516 3.36176 Beta virt. eigenvalues -- 3.37565 3.38499 3.40940 3.41624 3.42136 Beta virt. eigenvalues -- 3.42763 3.43780 3.45133 3.46523 3.47516 Beta virt. eigenvalues -- 3.49876 3.50971 3.51452 3.52257 3.53082 Beta virt. eigenvalues -- 3.54270 3.54718 3.56936 3.57749 3.59181 Beta virt. eigenvalues -- 3.60397 3.62091 3.62249 3.63141 3.63447 Beta virt. eigenvalues -- 3.64577 3.65297 3.66395 3.67960 3.68864 Beta virt. eigenvalues -- 3.69611 3.69933 3.72783 3.73758 3.74449 Beta virt. eigenvalues -- 3.75265 3.76082 3.76873 3.77837 3.79586 Beta virt. eigenvalues -- 3.79967 3.81225 3.82056 3.83210 3.84880 Beta virt. eigenvalues -- 3.86463 3.87153 3.87626 3.88538 3.89389 Beta virt. eigenvalues -- 3.91223 3.92267 3.93327 3.94838 3.95048 Beta virt. eigenvalues -- 3.96332 3.97553 3.98713 4.00023 4.00793 Beta virt. eigenvalues -- 4.02428 4.03638 4.04418 4.05275 4.06614 Beta virt. eigenvalues -- 4.06958 4.08248 4.10057 4.11061 4.12175 Beta virt. eigenvalues -- 4.13224 4.16761 4.17038 4.18420 4.18962 Beta virt. eigenvalues -- 4.20178 4.21424 4.23061 4.23518 4.24631 Beta virt. eigenvalues -- 4.27758 4.28500 4.32744 4.33239 4.34280 Beta virt. eigenvalues -- 4.36368 4.37177 4.39907 4.41055 4.41703 Beta virt. eigenvalues -- 4.41958 4.43185 4.44590 4.46055 4.46504 Beta virt. eigenvalues -- 4.48559 4.50786 4.52684 4.53572 4.54213 Beta virt. eigenvalues -- 4.55597 4.57584 4.59447 4.59616 4.61020 Beta virt. eigenvalues -- 4.61119 4.62282 4.63623 4.66059 4.67360 Beta virt. eigenvalues -- 4.67975 4.68757 4.70255 4.71839 4.73561 Beta virt. eigenvalues -- 4.73964 4.76461 4.77861 4.78082 4.80064 Beta virt. eigenvalues -- 4.81535 4.83578 4.83969 4.85127 4.86554 Beta virt. eigenvalues -- 4.86854 4.89671 4.90100 4.91329 4.92148 Beta virt. eigenvalues -- 4.94479 4.96208 4.96710 5.00990 5.02482 Beta virt. eigenvalues -- 5.04494 5.05192 5.05577 5.07203 5.08717 Beta virt. eigenvalues -- 5.10816 5.11735 5.13160 5.13550 5.15204 Beta virt. eigenvalues -- 5.16251 5.18492 5.19530 5.19997 5.21386 Beta virt. eigenvalues -- 5.23553 5.25287 5.26570 5.27323 5.28309 Beta virt. eigenvalues -- 5.29918 5.30822 5.33514 5.36364 5.36663 Beta virt. eigenvalues -- 5.38045 5.39706 5.41183 5.42669 5.47485 Beta virt. eigenvalues -- 5.48678 5.49515 5.50735 5.51879 5.54329 Beta virt. eigenvalues -- 5.56107 5.57839 5.59916 5.61963 5.62948 Beta virt. eigenvalues -- 5.66510 5.67387 5.71339 5.73238 5.79368 Beta virt. eigenvalues -- 5.82102 5.85311 5.86108 5.88265 5.88564 Beta virt. eigenvalues -- 5.91077 5.93289 5.93914 5.96208 5.98995 Beta virt. eigenvalues -- 6.00780 6.04470 6.06230 6.06609 6.09535 Beta virt. eigenvalues -- 6.11401 6.12639 6.14494 6.26685 6.31999 Beta virt. eigenvalues -- 6.35712 6.39222 6.40304 6.44304 6.48703 Beta virt. eigenvalues -- 6.54651 6.55144 6.56276 6.58199 6.61249 Beta virt. eigenvalues -- 6.63525 6.66364 6.67490 6.69195 6.70199 Beta virt. eigenvalues -- 6.71631 6.74782 6.77593 6.80008 6.82712 Beta virt. eigenvalues -- 6.90770 6.92583 6.95768 7.04150 7.05740 Beta virt. eigenvalues -- 7.07299 7.09131 7.16307 7.18199 7.22648 Beta virt. eigenvalues -- 7.27387 7.29355 7.32291 7.39116 7.45978 Beta virt. eigenvalues -- 7.52293 7.54943 7.63208 7.85481 7.91473 Beta virt. eigenvalues -- 8.03218 8.32735 8.41255 13.81768 15.99290 Beta virt. eigenvalues -- 16.54101 17.53464 17.81133 18.05481 18.29377 Beta virt. eigenvalues -- 18.70074 19.76445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413105 0.436904 -0.002425 -0.002317 -0.061157 0.009379 2 C 0.436904 7.049355 0.469149 0.455950 -0.670555 0.120841 3 H -0.002425 0.469149 0.371795 0.006667 -0.078242 -0.022593 4 H -0.002317 0.455950 0.006667 0.376248 -0.014975 -0.023351 5 C -0.061157 -0.670555 -0.078242 -0.014975 6.983992 -0.664604 6 C 0.009379 0.120841 -0.022593 -0.023351 -0.664604 6.919247 7 H -0.007666 -0.097292 -0.028354 0.001663 -0.049917 0.397656 8 H -0.003036 -0.052236 0.002434 -0.021730 -0.057403 0.155461 9 C 0.000886 -0.019182 0.000044 0.007305 0.197737 -0.218861 10 H -0.000570 0.000290 0.001169 0.000836 0.079997 -0.096790 11 C 0.000304 -0.005107 -0.000137 0.000525 -0.133977 0.076175 12 H 0.000055 -0.000463 0.000532 -0.000217 0.004639 -0.013516 13 H -0.000003 0.000765 -0.000213 0.000152 -0.013013 0.012752 14 H 0.000068 0.001112 -0.000111 0.000300 -0.013789 -0.003510 15 C -0.021926 -0.133909 0.008616 -0.025665 -0.833090 -0.077575 16 H -0.008193 -0.038008 0.000313 -0.008232 -0.157864 0.009931 17 H 0.000907 -0.028582 -0.003775 -0.003816 -0.045879 0.021557 18 H -0.005030 0.020750 0.001933 0.002814 -0.083064 -0.063715 19 O -0.021797 0.014096 0.009214 -0.005882 -0.378456 0.117523 20 O 0.008707 0.014310 0.006613 -0.004853 -0.075270 -0.039795 21 O 0.000627 0.004123 0.001045 -0.000969 0.007121 0.052534 22 H -0.000169 -0.003640 0.000144 -0.000521 0.021029 0.019342 7 8 9 10 11 12 1 H -0.007666 -0.003036 0.000886 -0.000570 0.000304 0.000055 2 C -0.097292 -0.052236 -0.019182 0.000290 -0.005107 -0.000463 3 H -0.028354 0.002434 0.000044 0.001169 -0.000137 0.000532 4 H 0.001663 -0.021730 0.007305 0.000836 0.000525 -0.000217 5 C -0.049917 -0.057403 0.197737 0.079997 -0.133977 0.004639 6 C 0.397656 0.155461 -0.218861 -0.096790 0.076175 -0.013516 7 H 0.641426 -0.115372 -0.040708 0.012288 -0.016203 -0.009133 8 H -0.115372 0.652036 -0.038306 0.002692 -0.052022 0.002344 9 C -0.040708 -0.038306 5.758040 0.436946 -0.320795 -0.007954 10 H 0.012288 0.002692 0.436946 0.509436 -0.197132 -0.008981 11 C -0.016203 -0.052022 -0.320795 -0.197132 6.606376 0.420439 12 H -0.009133 0.002344 -0.007954 -0.008981 0.420439 0.339643 13 H 0.008738 -0.008519 -0.054095 -0.010442 0.440510 -0.004039 14 H -0.009981 -0.008264 -0.037778 -0.013094 0.416711 0.009614 15 C 0.031032 0.040501 -0.047073 -0.020425 0.003950 0.000385 16 H -0.000030 0.007859 -0.000028 -0.003325 0.000762 0.000041 17 H 0.009866 -0.008960 -0.009608 -0.002720 0.001120 -0.000064 18 H -0.001349 0.010812 0.000573 0.004393 -0.002905 -0.000251 19 O -0.010287 0.010310 0.046430 -0.026371 0.010285 -0.001346 20 O -0.032394 0.018515 -0.006517 0.000138 0.009086 0.002686 21 O -0.015951 0.027354 -0.257830 -0.120861 0.083197 -0.002457 22 H 0.005488 -0.027396 -0.020337 0.000828 0.008334 0.000807 13 14 15 16 17 18 1 H -0.000003 0.000068 -0.021926 -0.008193 0.000907 -0.005030 2 C 0.000765 0.001112 -0.133909 -0.038008 -0.028582 0.020750 3 H -0.000213 -0.000111 0.008616 0.000313 -0.003775 0.001933 4 H 0.000152 0.000300 -0.025665 -0.008232 -0.003816 0.002814 5 C -0.013013 -0.013789 -0.833090 -0.157864 -0.045879 -0.083064 6 C 0.012752 -0.003510 -0.077575 0.009931 0.021557 -0.063715 7 H 0.008738 -0.009981 0.031032 -0.000030 0.009866 -0.001349 8 H -0.008519 -0.008264 0.040501 0.007859 -0.008960 0.010812 9 C -0.054095 -0.037778 -0.047073 -0.000028 -0.009608 0.000573 10 H -0.010442 -0.013094 -0.020425 -0.003325 -0.002720 0.004393 11 C 0.440510 0.416711 0.003950 0.000762 0.001120 -0.002905 12 H -0.004039 0.009614 0.000385 0.000041 -0.000064 -0.000251 13 H 0.372067 -0.004096 0.001355 0.000009 0.000214 -0.000050 14 H -0.004096 0.374328 0.002579 0.000025 -0.000101 0.000079 15 C 0.001355 0.002579 6.998633 0.518039 0.405746 0.395362 16 H 0.000009 0.000025 0.518039 0.451024 -0.012856 0.006399 17 H 0.000214 -0.000101 0.405746 -0.012856 0.398207 -0.034494 18 H -0.000050 0.000079 0.395362 0.006399 -0.034494 0.425307 19 O 0.001542 0.000334 0.063867 0.027174 -0.004545 0.039565 20 O -0.000153 0.001337 0.016808 -0.003369 0.001314 -0.004083 21 O 0.003499 0.011702 -0.028353 -0.000857 -0.000082 0.013449 22 H 0.008971 0.003173 0.004270 0.000942 0.002396 -0.008001 19 20 21 22 1 H -0.021797 0.008707 0.000627 -0.000169 2 C 0.014096 0.014310 0.004123 -0.003640 3 H 0.009214 0.006613 0.001045 0.000144 4 H -0.005882 -0.004853 -0.000969 -0.000521 5 C -0.378456 -0.075270 0.007121 0.021029 6 C 0.117523 -0.039795 0.052534 0.019342 7 H -0.010287 -0.032394 -0.015951 0.005488 8 H 0.010310 0.018515 0.027354 -0.027396 9 C 0.046430 -0.006517 -0.257830 -0.020337 10 H -0.026371 0.000138 -0.120861 0.000828 11 C 0.010285 0.009086 0.083197 0.008334 12 H -0.001346 0.002686 -0.002457 0.000807 13 H 0.001542 -0.000153 0.003499 0.008971 14 H 0.000334 0.001337 0.011702 0.003173 15 C 0.063867 0.016808 -0.028353 0.004270 16 H 0.027174 -0.003369 -0.000857 0.000942 17 H -0.004545 0.001314 -0.000082 0.002396 18 H 0.039565 -0.004083 0.013449 -0.008001 19 O 8.756074 -0.322406 0.001348 -0.001273 20 O -0.322406 8.859512 0.000827 -0.000333 21 O 0.001348 0.000827 8.757119 0.153205 22 H -0.001273 -0.000333 0.153205 0.762591 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008120 0.001149 0.002378 -0.006402 -0.020076 0.003337 2 C 0.001149 0.004336 -0.005386 0.005484 0.004058 0.009309 3 H 0.002378 -0.005386 0.001759 -0.002162 -0.011159 0.006674 4 H -0.006402 0.005484 -0.002162 0.004111 0.020043 -0.007188 5 C -0.020076 0.004058 -0.011159 0.020043 0.010048 0.025990 6 C 0.003337 0.009309 0.006674 -0.007188 0.025990 0.012340 7 H -0.001170 0.002331 -0.003385 0.002761 0.026910 -0.015258 8 H 0.002496 -0.000135 0.005387 -0.007237 -0.058281 0.004997 9 C -0.000584 0.002155 -0.001299 0.001428 0.017794 -0.011418 10 H -0.000122 -0.000039 -0.000124 0.000188 -0.014096 0.008964 11 C 0.000228 0.001193 0.000494 -0.000493 0.007601 -0.005715 12 H 0.000021 -0.000012 0.000100 -0.000070 -0.002450 0.001815 13 H 0.000020 0.000094 0.000012 -0.000023 0.001653 -0.001788 14 H 0.000001 0.000076 0.000055 -0.000029 0.000678 -0.000151 15 C 0.006709 -0.003057 0.003834 -0.007688 -0.034662 -0.001119 16 H 0.001648 0.002023 0.000886 -0.001810 -0.020491 0.003093 17 H 0.000328 -0.001686 0.000174 -0.000707 0.002487 -0.002692 18 H -0.000295 0.001173 -0.000056 0.000357 0.012404 -0.003524 19 O 0.007508 -0.018700 0.003066 -0.003008 0.004333 -0.016641 20 O -0.004698 -0.005396 -0.005316 0.002767 0.024475 -0.007317 21 O 0.000044 0.000465 0.000094 -0.000145 0.001323 -0.001428 22 H -0.000024 -0.000117 -0.000083 0.000116 -0.000980 0.000453 7 8 9 10 11 12 1 H -0.001170 0.002496 -0.000584 -0.000122 0.000228 0.000021 2 C 0.002331 -0.000135 0.002155 -0.000039 0.001193 -0.000012 3 H -0.003385 0.005387 -0.001299 -0.000124 0.000494 0.000100 4 H 0.002761 -0.007237 0.001428 0.000188 -0.000493 -0.000070 5 C 0.026910 -0.058281 0.017794 -0.014096 0.007601 -0.002450 6 C -0.015258 0.004997 -0.011418 0.008964 -0.005715 0.001815 7 H 0.010912 -0.029264 0.012765 -0.001238 -0.002639 -0.000253 8 H -0.029264 0.090747 -0.031654 0.002142 0.005715 0.000900 9 C 0.012765 -0.031654 0.023172 -0.002989 -0.001048 -0.001760 10 H -0.001238 0.002142 -0.002989 -0.005751 0.005049 0.000213 11 C -0.002639 0.005715 -0.001048 0.005049 -0.007259 0.001096 12 H -0.000253 0.000900 -0.001760 0.000213 0.001096 -0.000052 13 H -0.000210 0.000011 0.002409 0.000762 -0.001768 0.000506 14 H -0.000518 0.001007 -0.000846 0.000367 -0.000573 -0.000061 15 C -0.004809 0.011483 -0.003970 0.000854 0.000223 0.000392 16 H -0.000769 0.002701 -0.001384 0.000080 0.000215 0.000034 17 H -0.000589 0.001175 0.000988 -0.000066 -0.000089 0.000038 18 H 0.000677 -0.003630 0.001018 0.000288 -0.000668 -0.000043 19 O 0.005327 -0.006897 0.007123 -0.000514 -0.002358 -0.000747 20 O -0.006493 0.007179 -0.008440 0.004887 -0.000010 0.001389 21 O -0.000538 0.002306 -0.002594 0.001004 -0.000726 0.000044 22 H 0.000583 -0.002460 0.002109 -0.000694 0.000403 -0.000124 13 14 15 16 17 18 1 H 0.000020 0.000001 0.006709 0.001648 0.000328 -0.000295 2 C 0.000094 0.000076 -0.003057 0.002023 -0.001686 0.001173 3 H 0.000012 0.000055 0.003834 0.000886 0.000174 -0.000056 4 H -0.000023 -0.000029 -0.007688 -0.001810 -0.000707 0.000357 5 C 0.001653 0.000678 -0.034662 -0.020491 0.002487 0.012404 6 C -0.001788 -0.000151 -0.001119 0.003093 -0.002692 -0.003524 7 H -0.000210 -0.000518 -0.004809 -0.000769 -0.000589 0.000677 8 H 0.000011 0.001007 0.011483 0.002701 0.001175 -0.003630 9 C 0.002409 -0.000846 -0.003970 -0.001384 0.000988 0.001018 10 H 0.000762 0.000367 0.000854 0.000080 -0.000066 0.000288 11 C -0.001768 -0.000573 0.000223 0.000215 -0.000089 -0.000668 12 H 0.000506 -0.000061 0.000392 0.000034 0.000038 -0.000043 13 H -0.000751 -0.000485 -0.000188 0.000018 -0.000046 -0.000051 14 H -0.000485 0.000807 0.000023 -0.000001 0.000001 -0.000011 15 C -0.000188 0.000023 0.027696 0.008744 -0.001368 -0.006009 16 H 0.000018 -0.000001 0.008744 0.005785 0.000948 -0.004381 17 H -0.000046 0.000001 -0.001368 0.000948 -0.003901 0.003800 18 H -0.000051 -0.000011 -0.006009 -0.004381 0.003800 -0.000156 19 O -0.000098 -0.000263 0.010955 0.004484 0.001247 -0.001257 20 O -0.000120 0.000055 0.000169 -0.000191 -0.000050 -0.000467 21 O -0.000118 -0.000022 0.000004 -0.000045 -0.000006 0.000000 22 H 0.000251 -0.000033 -0.000382 -0.000101 0.000103 0.000286 19 20 21 22 1 H 0.007508 -0.004698 0.000044 -0.000024 2 C -0.018700 -0.005396 0.000465 -0.000117 3 H 0.003066 -0.005316 0.000094 -0.000083 4 H -0.003008 0.002767 -0.000145 0.000116 5 C 0.004333 0.024475 0.001323 -0.000980 6 C -0.016641 -0.007317 -0.001428 0.000453 7 H 0.005327 -0.006493 -0.000538 0.000583 8 H -0.006897 0.007179 0.002306 -0.002460 9 C 0.007123 -0.008440 -0.002594 0.002109 10 H -0.000514 0.004887 0.001004 -0.000694 11 C -0.002358 -0.000010 -0.000726 0.000403 12 H -0.000747 0.001389 0.000044 -0.000124 13 H -0.000098 -0.000120 -0.000118 0.000251 14 H -0.000263 0.000055 -0.000022 -0.000033 15 C 0.010955 0.000169 0.000004 -0.000382 16 H 0.004484 -0.000191 -0.000045 -0.000101 17 H 0.001247 -0.000050 -0.000006 0.000103 18 H -0.001257 -0.000467 0.000000 0.000286 19 O 0.482648 -0.180024 -0.000155 0.000458 20 O -0.180024 0.880225 -0.000169 -0.000117 21 O -0.000155 -0.000169 0.000429 0.000068 22 H 0.000458 -0.000117 0.000068 0.000271 Mulliken charges and spin densities: 1 2 1 H 0.263346 0.000616 2 C -1.538670 -0.000681 3 H 0.256183 -0.004058 4 H 0.260066 0.000295 5 C 2.036741 -0.002398 6 C -0.688090 0.002735 7 H 0.326478 -0.004864 8 H 0.462928 -0.001311 9 C 0.631111 0.002975 10 H 0.451701 -0.000834 11 C -1.349496 -0.001129 12 H 0.267236 0.000974 13 H 0.244050 0.000089 14 H 0.269360 0.000077 15 C -1.303127 0.007834 16 H 0.210245 0.001487 17 H 0.314155 0.000089 18 H 0.281504 -0.000544 19 O -0.325402 0.296487 20 O -0.450678 0.702340 21 O -0.689789 -0.000164 22 H 0.070149 -0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.759076 -0.003829 5 C 2.036741 -0.002398 6 C 0.101316 -0.003440 9 C 1.082813 0.002141 11 C -0.568851 0.000011 15 C -0.497223 0.008865 19 O -0.325402 0.296487 20 O -0.450678 0.702340 21 O -0.619639 -0.000178 Electronic spatial extent (au): = 1373.3675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8994 Y= 1.4969 Z= 2.6740 Tot= 3.1937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1807 YY= -58.7456 ZZ= -56.4353 XY= 4.6610 XZ= -1.1162 YZ= 1.0214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6065 YY= -1.9584 ZZ= 0.3519 XY= 4.6610 XZ= -1.1162 YZ= 1.0214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6001 YYY= 2.9685 ZZZ= -4.8994 XYY= -5.0063 XXY= 3.9062 XXZ= 8.0503 XZZ= -1.5705 YZZ= 1.2468 YYZ= 5.0150 XYZ= -9.5383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.7545 YYYY= -463.9757 ZZZZ= -255.8784 XXXY= -18.9205 XXXZ= -20.7689 YYYX= -14.9639 YYYZ= 5.3389 ZZZX= -3.1100 ZZZY= 6.4037 XXYY= -255.3016 XXZZ= -221.3118 YYZZ= -119.4852 XXYZ= 12.2028 YYXZ= -5.5491 ZZXY= -4.6722 N-N= 5.086243331643D+02 E-N=-2.097460755671D+03 KE= 4.593305447938D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.06456 -0.37986 -0.35510 2 C(13) 0.00299 3.35689 1.19782 1.11974 3 H(1) -0.00012 -0.52735 -0.18817 -0.17591 4 H(1) -0.00038 -1.68214 -0.60023 -0.56110 5 C(13) -0.00929 -10.44295 -3.72630 -3.48339 6 C(13) 0.00266 2.99272 1.06788 0.99826 7 H(1) -0.00018 -0.78593 -0.28044 -0.26216 8 H(1) -0.00041 -1.83776 -0.65576 -0.61301 9 C(13) -0.00048 -0.53555 -0.19110 -0.17864 10 H(1) -0.00002 -0.07847 -0.02800 -0.02618 11 C(13) 0.00000 -0.00180 -0.00064 -0.00060 12 H(1) 0.00001 0.03488 0.01245 0.01163 13 H(1) 0.00005 0.22011 0.07854 0.07342 14 H(1) 0.00008 0.34341 0.12254 0.11455 15 C(13) -0.00104 -1.17367 -0.41880 -0.39150 16 H(1) -0.00008 -0.34557 -0.12331 -0.11527 17 H(1) -0.00048 -2.13016 -0.76009 -0.71054 18 H(1) -0.00011 -0.47504 -0.16951 -0.15846 19 O(17) 0.04013 -24.32763 -8.68070 -8.11482 20 O(17) 0.04011 -24.31347 -8.67565 -8.11010 21 O(17) 0.00011 -0.06723 -0.02399 -0.02242 22 H(1) -0.00001 -0.03899 -0.01391 -0.01300 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000590 0.000278 -0.000868 2 Atom -0.006513 -0.005967 0.012479 3 Atom -0.007072 -0.003382 0.010454 4 Atom -0.003274 0.000845 0.002429 5 Atom -0.006820 0.005946 0.000874 6 Atom 0.003944 -0.003687 -0.000256 7 Atom 0.000663 -0.005820 0.005157 8 Atom -0.001012 -0.000364 0.001376 9 Atom 0.005513 -0.002158 -0.003354 10 Atom 0.010487 -0.004329 -0.006159 11 Atom 0.003274 -0.001649 -0.001625 12 Atom 0.004064 -0.002142 -0.001922 13 Atom 0.002327 -0.001131 -0.001196 14 Atom 0.001754 -0.001197 -0.000557 15 Atom -0.003528 0.008726 -0.005198 16 Atom -0.004094 0.008603 -0.004509 17 Atom -0.001991 0.004082 -0.002091 18 Atom -0.002654 0.006943 -0.004289 19 Atom 1.517118 -0.795524 -0.721594 20 Atom 2.729127 -1.425666 -1.303461 21 Atom 0.002027 0.000038 -0.002065 22 Atom 0.001040 0.000002 -0.001041 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005706 0.004979 0.005098 2 Atom -0.001140 0.014573 0.003237 3 Atom 0.001896 0.005272 0.006158 4 Atom 0.000088 0.000834 0.004633 5 Atom -0.004114 -0.002970 0.010311 6 Atom 0.003629 -0.017076 -0.001880 7 Atom -0.003597 -0.011581 0.002950 8 Atom -0.002158 -0.003567 0.003533 9 Atom -0.003749 -0.002046 0.000811 10 Atom -0.004343 0.002295 -0.001039 11 Atom -0.000399 -0.001346 0.000319 12 Atom 0.000922 -0.001918 -0.000290 13 Atom -0.000321 -0.000261 0.000001 14 Atom -0.000453 -0.001470 0.000207 15 Atom -0.002215 0.000042 0.002216 16 Atom 0.002068 -0.000016 -0.000492 17 Atom -0.001296 -0.000281 0.001755 18 Atom -0.004462 0.000831 -0.002057 19 Atom 0.336404 0.460992 0.111513 20 Atom 0.609880 0.840798 0.132322 21 Atom -0.002735 -0.000410 0.000118 22 Atom -0.001655 -0.000672 0.000464 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.904 -1.036 -0.969 -0.1937 0.7533 -0.6285 1 H(1) Bbb -0.0051 -2.739 -0.977 -0.914 0.7729 -0.2774 -0.5707 Bcc 0.0106 5.644 2.014 1.883 0.6042 0.5963 0.5285 Baa -0.0151 -2.030 -0.724 -0.677 0.8376 0.2717 -0.4740 2 C(13) Bbb -0.0054 -0.731 -0.261 -0.244 -0.2800 0.9584 0.0546 Bcc 0.0206 2.761 0.985 0.921 0.4691 0.0870 0.8789 Baa -0.0085 -4.560 -1.627 -1.521 0.9666 -0.0572 -0.2497 3 H(1) Bbb -0.0057 -3.053 -1.089 -1.018 -0.0339 0.9377 -0.3459 Bcc 0.0143 7.613 2.717 2.539 0.2539 0.3428 0.9044 Baa -0.0037 -1.964 -0.701 -0.655 0.7944 0.4268 -0.4321 4 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.6031 0.6385 -0.4780 Bcc 0.0064 3.408 1.216 1.137 0.0719 0.6404 0.7647 Baa -0.0080 -1.078 -0.385 -0.360 0.9485 0.3135 -0.0466 5 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.2237 -0.5582 0.7990 Bcc 0.0152 2.039 0.728 0.680 -0.2245 0.7682 0.5996 Baa -0.0154 -2.073 -0.740 -0.692 0.6675 -0.0877 0.7394 6 C(13) Bbb -0.0043 -0.573 -0.205 -0.191 -0.0666 0.9820 0.1767 Bcc 0.0197 2.646 0.944 0.883 0.7416 0.1672 -0.6497 Baa -0.0092 -4.912 -1.753 -1.639 0.7659 0.3355 0.5486 7 H(1) Bbb -0.0065 -3.452 -1.232 -1.152 -0.1374 0.9188 -0.3700 Bcc 0.0157 8.365 2.985 2.790 -0.6281 0.2080 0.7498 Baa -0.0037 -1.958 -0.699 -0.653 0.6821 -0.2776 0.6765 8 H(1) Bbb -0.0028 -1.482 -0.529 -0.494 0.5461 0.8086 -0.2188 Bcc 0.0064 3.440 1.228 1.148 -0.4862 0.5187 0.7032 Baa -0.0038 -0.511 -0.182 -0.170 0.2472 0.0877 0.9650 9 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.3391 0.9251 -0.1710 Bcc 0.0075 1.005 0.359 0.335 0.9077 -0.3695 -0.1989 Baa -0.0066 -3.542 -1.264 -1.182 -0.0356 0.3535 0.9348 10 H(1) Bbb -0.0054 -2.864 -1.022 -0.955 0.2935 0.8978 -0.3283 Bcc 0.0120 6.407 2.286 2.137 0.9553 -0.2626 0.1357 Baa -0.0021 -0.279 -0.100 -0.093 0.1822 -0.4693 0.8641 11 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 0.1932 0.8787 0.4365 Bcc 0.0037 0.491 0.175 0.164 0.9641 -0.0874 -0.2508 Baa -0.0025 -1.326 -0.473 -0.442 0.2684 0.0892 0.9592 12 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 -0.1578 0.9863 -0.0476 Bcc 0.0048 2.540 0.906 0.847 0.9503 0.1386 -0.2788 Baa -0.0012 -0.653 -0.233 -0.218 0.0989 0.3295 0.9390 13 H(1) Bbb -0.0012 -0.615 -0.219 -0.205 0.0615 0.9397 -0.3363 Bcc 0.0024 1.268 0.452 0.423 0.9932 -0.0910 -0.0727 Baa -0.0013 -0.683 -0.244 -0.228 0.4233 0.5819 0.6944 14 H(1) Bbb -0.0013 -0.670 -0.239 -0.223 -0.1601 0.8025 -0.5748 Bcc 0.0025 1.353 0.483 0.451 0.8917 -0.1322 -0.4328 Baa -0.0056 -0.755 -0.269 -0.252 -0.2102 -0.1808 0.9608 15 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 0.9635 0.1287 0.2350 Bcc 0.0094 1.266 0.452 0.422 -0.1661 0.9751 0.1471 Baa -0.0046 -2.430 -0.867 -0.811 -0.4114 0.0985 0.9061 16 H(1) Bbb -0.0044 -2.344 -0.836 -0.782 0.8979 -0.1269 0.4214 Bcc 0.0089 4.775 1.704 1.593 0.1565 0.9870 -0.0363 Baa -0.0026 -1.369 -0.488 -0.457 -0.1785 -0.2836 0.9422 17 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.9651 0.1358 0.2237 Bcc 0.0048 2.563 0.915 0.855 -0.1914 0.9493 0.2495 Baa -0.0047 -2.486 -0.887 -0.829 -0.1373 0.1215 0.9831 18 H(1) Bbb -0.0044 -2.351 -0.839 -0.784 0.9223 0.3775 0.0822 Bcc 0.0091 4.837 1.726 1.613 -0.3611 0.9180 -0.1639 Baa -0.8760 63.390 22.619 21.145 -0.0029 0.8148 -0.5797 19 O(17) Bbb -0.7827 56.634 20.209 18.891 -0.2408 0.5621 0.7912 Bcc 1.6587 -120.025 -42.828 -40.036 0.9706 0.1419 0.1946 Baa -1.5162 109.708 39.147 36.595 -0.0910 0.9662 -0.2413 20 O(17) Bbb -1.4695 106.333 37.942 35.469 -0.2218 0.2165 0.9507 Bcc 2.9857 -216.041 -77.089 -72.064 0.9708 0.1401 0.1946 Baa -0.0022 0.156 0.056 0.052 0.3010 0.3265 0.8960 21 O(17) Bbb -0.0018 0.131 0.047 0.044 0.4900 0.7531 -0.4390 Bcc 0.0040 -0.287 -0.103 -0.096 0.8181 -0.5712 -0.0667 Baa -0.0012 -0.666 -0.238 -0.222 0.4818 0.3375 0.8087 22 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.3881 0.7452 -0.5422 Bcc 0.0024 1.305 0.466 0.435 0.7856 -0.5751 -0.2280 --------------------------------------------------------------------------------- 1\1\GINC-NODE143\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,3.0698819 168,0.4923962505,0.7278227269\C,2.1094088836,0.2519298993,1.1824751096 \H,2.16517057,-0.7444854951,1.616732688\H,1.9157475908,0.9706015714,1. 9784580548\C,0.9974577161,0.3283783981,0.1497636286\C,-0.3343641176,-0 .1154164021,0.7516329251\H,-0.1912688299,-1.1272874348,1.1327723424\H, -0.5429062737,0.5197092747,1.6175785938\C,-1.5499897101,-0.0972726993, -0.176527402\H,-1.2486392036,-0.4408747786,-1.1669820927\C,-2.65248408 36,-1.005183049,0.3448476441\H,-2.3167724472,-2.0411621697,0.385093559 6\H,-3.5257863013,-0.9460595189,-0.3027963183\H,-2.9496063516,-0.70918 28139,1.355052762\C,0.9649576667,1.6776686748,-0.5426242407\H,1.951703 3603,1.9182531096,-0.9373934921\H,0.6782130763,2.4469674326,0.17277383 09\H,0.2410137089,1.6932936564,-1.352965068\O,1.3379929329,-0.60088325 35,-0.9566246233\O,1.4336405858,-1.839219356,-0.5817109326\O,-2.038884 8137,1.2215324247,-0.3909333654\H,-2.447341876,1.5287342786,0.41999166 94\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0502181\S2=0.754664\S2- 1=0.\S2A=0.750014\RMSD=4.023e-09\RMSF=1.251e-05\Dipole=-0.3482461,0.58 87889,1.0539675\Quadrupole=1.246521,-1.513865,0.267344,3.4472567,-0.81 5471,0.7576753\PG=C01 [X(C6H13O3)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 7 days 1 hours 19 minutes 14.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:29:09 2018. 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: "c5t-oh-avtz-r05.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,3.0698819168,0.4923962505,0.7278227269 C,0,2.1094088836,0.2519298993,1.1824751096 H,0,2.16517057,-0.7444854951,1.616732688 H,0,1.9157475908,0.9706015714,1.9784580548 C,0,0.9974577161,0.3283783981,0.1497636286 C,0,-0.3343641176,-0.1154164021,0.7516329251 H,0,-0.1912688299,-1.1272874348,1.1327723424 H,0,-0.5429062737,0.5197092747,1.6175785938 C,0,-1.5499897101,-0.0972726993,-0.176527402 H,0,-1.2486392036,-0.4408747786,-1.1669820927 C,0,-2.6524840836,-1.005183049,0.3448476441 H,0,-2.3167724472,-2.0411621697,0.3850935596 H,0,-3.5257863013,-0.9460595189,-0.3027963183 H,0,-2.9496063516,-0.7091828139,1.355052762 C,0,0.9649576667,1.6776686748,-0.5426242407 H,0,1.9517033603,1.9182531096,-0.9373934921 H,0,0.6782130763,2.4469674326,0.1727738309 H,0,0.2410137089,1.6932936564,-1.352965068 O,0,1.3379929329,-0.6008832535,-0.9566246233 O,0,1.4336405858,-1.839219356,-0.5817109326 O,0,-2.0388848137,1.2215324247,-0.3909333654 H,0,-2.447341876,1.5287342786,0.4199916694 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5195 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5274 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5169 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.094 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5296 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5204 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4228 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0867 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2974 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9585 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8687 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4159 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5122 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7494 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7774 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4634 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8342 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7561 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8898 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.811 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.1697 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.7995 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0291 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.0261 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.7712 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6794 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.1063 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.7807 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.1285 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.1697 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.0576 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.8805 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 104.4822 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.8562 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.9137 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.1937 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.615 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.703 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8685 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4679 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.02 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5217 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.5564 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6916 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.2642 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7159 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5183 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4217 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 175.4656 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -55.0931 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 57.2078 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 54.7178 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -175.8409 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -63.5399 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -65.1967 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 64.2446 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 176.5455 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -57.1804 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 57.3606 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.7248 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 175.0243 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -70.4347 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.4799 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 60.9072 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 175.4482 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -61.6372 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 52.4169 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -66.9942 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 173.8492 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 179.7449 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.3339 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -58.8227 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -63.0405 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.5484 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 58.3918 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.1563 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -58.7966 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.3691 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 39.0838 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 159.1905 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -76.1388 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -82.3761 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 37.7306 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 162.4013 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 161.6077 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -78.2856 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 46.3851 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -62.1131 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 177.4685 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 57.5366 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 58.1406 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -62.2779 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 177.7902 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 172.5421 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 52.1236 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -67.8083 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -70.7727 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 171.2042 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 54.0715 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 3.069882 0.492396 0.727823 2 6 0 2.109409 0.251930 1.182475 3 1 0 2.165171 -0.744485 1.616733 4 1 0 1.915748 0.970602 1.978458 5 6 0 0.997458 0.328378 0.149764 6 6 0 -0.334364 -0.115416 0.751633 7 1 0 -0.191269 -1.127287 1.132772 8 1 0 -0.542906 0.519709 1.617579 9 6 0 -1.549990 -0.097273 -0.176527 10 1 0 -1.248639 -0.440875 -1.166982 11 6 0 -2.652484 -1.005183 0.344848 12 1 0 -2.316772 -2.041162 0.385094 13 1 0 -3.525786 -0.946060 -0.302796 14 1 0 -2.949606 -0.709183 1.355053 15 6 0 0.964958 1.677669 -0.542624 16 1 0 1.951703 1.918253 -0.937393 17 1 0 0.678213 2.446967 0.172774 18 1 0 0.241014 1.693294 -1.352965 19 8 0 1.337993 -0.600883 -0.956625 20 8 0 1.433641 -1.839219 -0.581711 21 8 0 -2.038885 1.221532 -0.390933 22 1 0 -2.447342 1.528734 0.419992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089514 0.000000 3 H 1.771593 1.088362 0.000000 4 H 1.767709 1.089763 1.770475 0.000000 5 C 2.157776 1.519465 2.160229 2.144721 0.000000 6 C 3.458163 2.508504 2.718786 2.783440 1.527400 7 H 3.663668 2.682877 2.435890 3.091252 2.120929 8 H 3.720840 2.701073 2.988623 2.525573 2.136307 9 C 4.744341 3.919187 4.175773 4.218489 2.603293 10 H 4.807380 4.156491 4.415353 4.679680 2.714870 11 C 5.927469 4.995756 4.989534 5.238430 3.890825 12 H 5.962586 5.048284 4.825569 5.433577 4.080959 13 H 6.828922 5.949507 6.009344 6.203870 4.721095 14 H 6.170207 5.152393 5.121588 5.184783 4.255417 15 C 2.729398 2.513656 3.459793 2.785642 1.516918 16 H 2.460962 2.700990 3.695850 3.066191 2.149464 17 H 3.138233 2.808204 3.805448 2.640387 2.142631 18 H 3.711378 3.463652 4.297005 3.798078 2.166424 19 O 2.651804 2.428605 2.706845 3.379064 1.484448 20 O 3.135059 2.818141 2.562564 3.831708 2.328903 21 O 5.280412 4.541375 5.056682 4.616936 3.210834 22 H 5.622145 4.793286 5.279677 4.666570 3.657940 6 7 8 9 10 6 C 0.000000 7 H 1.090700 0.000000 8 H 1.093954 1.752508 0.000000 9 C 1.529561 2.149725 2.147953 0.000000 10 H 2.150094 2.622607 3.028953 1.090814 0.000000 11 C 2.516116 2.587144 2.897492 1.520404 2.138891 12 H 2.787972 2.431451 3.350177 2.163811 2.471997 13 H 3.462220 3.634929 3.838475 2.154102 2.487454 14 H 2.748848 2.798686 2.715014 2.163122 3.053840 15 C 2.564857 3.465774 2.877673 3.099904 3.126989 16 H 3.494957 4.260661 3.834956 4.111340 3.982510 17 H 2.815351 3.801696 2.700540 3.400008 3.721201 18 H 2.834047 3.784367 3.288763 2.792459 2.609278 19 O 2.439385 2.642219 3.379354 3.033582 2.600100 20 O 2.806269 2.467110 3.782612 3.478592 3.080996 21 O 2.449139 3.354448 2.600890 1.422756 1.997583 22 H 2.697757 3.557017 2.465608 1.950634 2.799059 11 12 13 14 15 11 C 0.000000 12 H 1.089759 0.000000 13 H 1.088850 1.770355 0.000000 14 H 1.093806 1.765069 1.771033 0.000000 15 C 4.590336 5.045802 5.206558 4.962061 0.000000 16 H 5.602603 5.970413 6.213686 6.015111 1.089675 17 H 4.800052 5.399845 5.423321 4.951782 1.088962 18 H 4.305424 4.848637 4.717820 4.825485 1.086734 19 O 4.216775 4.151135 4.919653 4.872278 2.345709 20 O 4.272065 3.878284 5.046924 4.923504 3.548196 21 O 2.424075 3.365207 2.630038 2.757815 3.042062 22 H 2.543318 3.572454 2.794650 2.476869 3.548605 16 17 18 19 20 16 H 0.000000 17 H 1.770251 0.000000 18 H 1.774758 1.756999 0.000000 19 O 2.592886 3.316662 2.573654 0.000000 20 O 3.809659 4.417161 3.807340 1.297376 0.000000 21 O 4.087644 3.033493 2.519127 3.878725 4.632821 22 H 4.620154 3.267011 3.224548 4.556216 5.235317 21 22 21 O 0.000000 22 H 0.958546 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067024 0.517495 0.722989 2 6 0 2.108004 0.270808 1.177376 3 1 0 2.171082 -0.723959 1.614404 4 1 0 1.907985 0.990116 1.971209 5 6 0 0.996503 0.335799 0.143396 6 6 0 -0.332418 -0.116695 0.745198 7 1 0 -0.181837 -1.126382 1.129235 8 1 0 -0.546737 0.519144 1.609207 9 6 0 -1.547239 -0.110528 -0.184172 10 1 0 -1.242258 -0.454472 -1.173396 11 6 0 -2.643154 -1.025559 0.338623 12 1 0 -2.299442 -2.058784 0.382018 13 1 0 -3.516255 -0.974989 -0.310015 14 1 0 -2.943556 -0.729129 1.347732 15 6 0 0.954197 1.682907 -0.552703 16 1 0 1.939429 1.930079 -0.947182 17 1 0 0.660783 2.451897 0.160318 18 1 0 0.230947 1.690698 -1.363776 19 8 0 1.345332 -0.593795 -0.960126 20 8 0 1.450233 -1.830325 -0.581743 21 8 0 -2.046157 1.203848 -0.402644 22 1 0 -2.457783 1.510072 0.407048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591912 1.1331766 0.9497504 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6393225022 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6243331643 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050218132 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.16718285D+03 **** Warning!!: The largest beta MO coefficient is 0.15835785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.13D+01 1.42D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D+01 3.97D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.90D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-02 1.25D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.49D-04 9.05D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-06 9.28D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-08 7.45D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-10 7.72D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.22D-12 8.74D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D-14 6.53D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.63D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36583 -19.31683 -19.25683 -10.36242 -10.34371 Alpha occ. eigenvalues -- -10.29334 -10.28539 -10.28133 -10.28071 -1.30229 Alpha occ. eigenvalues -- -1.13377 -0.99214 -0.89583 -0.86332 -0.80194 Alpha occ. eigenvalues -- -0.79851 -0.71458 -0.67455 -0.61199 -0.60292 Alpha occ. eigenvalues -- -0.58454 -0.56625 -0.55458 -0.53998 -0.52483 Alpha occ. eigenvalues -- -0.49665 -0.49111 -0.47901 -0.47665 -0.47049 Alpha occ. eigenvalues -- -0.45189 -0.44195 -0.43118 -0.41002 -0.36713 Alpha occ. eigenvalues -- -0.35950 -0.35653 Alpha virt. eigenvalues -- 0.02586 0.03388 0.03819 0.04071 0.05310 Alpha virt. eigenvalues -- 0.05404 0.05567 0.05831 0.06682 0.07584 Alpha virt. eigenvalues -- 0.07791 0.08316 0.08672 0.09922 0.10710 Alpha virt. eigenvalues -- 0.10896 0.11377 0.11821 0.12520 0.12620 Alpha virt. eigenvalues -- 0.13340 0.13597 0.13729 0.14081 0.14178 Alpha virt. eigenvalues -- 0.14640 0.14923 0.15375 0.15653 0.16957 Alpha virt. eigenvalues -- 0.17250 0.17855 0.18027 0.18427 0.19298 Alpha virt. eigenvalues -- 0.19699 0.20226 0.20584 0.21108 0.21338 Alpha virt. eigenvalues -- 0.22489 0.23052 0.23129 0.23504 0.24254 Alpha virt. eigenvalues -- 0.24546 0.24835 0.25526 0.25946 0.26315 Alpha virt. eigenvalues -- 0.27301 0.27706 0.27815 0.28359 0.28824 Alpha virt. eigenvalues -- 0.29044 0.29939 0.29996 0.30243 0.30586 Alpha virt. eigenvalues -- 0.30743 0.32516 0.33230 0.33318 0.33708 Alpha virt. eigenvalues -- 0.34138 0.34506 0.34852 0.35021 0.35688 Alpha virt. eigenvalues -- 0.36522 0.36838 0.37052 0.37573 0.37777 Alpha virt. eigenvalues -- 0.38297 0.38498 0.39140 0.39408 0.39825 Alpha virt. eigenvalues -- 0.40272 0.40697 0.40955 0.41942 0.42059 Alpha virt. eigenvalues -- 0.42681 0.42915 0.43217 0.43696 0.43811 Alpha virt. eigenvalues -- 0.45092 0.45408 0.45909 0.46032 0.46478 Alpha virt. eigenvalues -- 0.46649 0.47711 0.48201 0.48849 0.49263 Alpha virt. eigenvalues -- 0.49543 0.49907 0.50320 0.50510 0.51070 Alpha virt. eigenvalues -- 0.51319 0.51600 0.52208 0.52469 0.53390 Alpha virt. eigenvalues -- 0.53781 0.54392 0.55080 0.55325 0.55966 Alpha virt. eigenvalues -- 0.56834 0.57021 0.57305 0.58013 0.58210 Alpha virt. eigenvalues -- 0.58853 0.59966 0.60194 0.60644 0.61502 Alpha virt. eigenvalues -- 0.62169 0.62813 0.63428 0.63788 0.64233 Alpha virt. eigenvalues -- 0.64639 0.65831 0.66721 0.66957 0.68308 Alpha virt. eigenvalues -- 0.68984 0.69266 0.70141 0.71101 0.71887 Alpha virt. eigenvalues -- 0.72245 0.72923 0.73181 0.74172 0.74978 Alpha virt. eigenvalues -- 0.75664 0.76132 0.76842 0.76959 0.78525 Alpha virt. eigenvalues -- 0.79252 0.79353 0.79993 0.80612 0.81146 Alpha virt. eigenvalues -- 0.81456 0.82362 0.82934 0.83461 0.83528 Alpha virt. eigenvalues -- 0.84567 0.85123 0.86214 0.86457 0.87138 Alpha virt. eigenvalues -- 0.87670 0.87913 0.88376 0.88776 0.89504 Alpha virt. eigenvalues -- 0.90230 0.90633 0.91173 0.91895 0.92446 Alpha virt. eigenvalues -- 0.92785 0.92989 0.93224 0.94735 0.95102 Alpha virt. eigenvalues -- 0.95450 0.96895 0.97383 0.97892 0.98328 Alpha virt. eigenvalues -- 0.98967 0.99457 0.99843 1.00048 1.00708 Alpha virt. eigenvalues -- 1.01147 1.01692 1.02844 1.04351 1.05061 Alpha virt. eigenvalues -- 1.05523 1.06123 1.06782 1.07248 1.07617 Alpha virt. eigenvalues -- 1.08223 1.08811 1.09616 1.09966 1.11170 Alpha virt. eigenvalues -- 1.11303 1.12439 1.12896 1.13176 1.13865 Alpha virt. eigenvalues -- 1.14217 1.15215 1.15673 1.16679 1.17636 Alpha virt. eigenvalues -- 1.17741 1.18291 1.19025 1.19661 1.20369 Alpha virt. eigenvalues -- 1.20772 1.22197 1.22654 1.23810 1.24124 Alpha virt. eigenvalues -- 1.24957 1.26097 1.27158 1.27393 1.28264 Alpha virt. eigenvalues -- 1.29647 1.29870 1.30264 1.30786 1.31306 Alpha virt. eigenvalues -- 1.32001 1.33055 1.34376 1.34873 1.35340 Alpha virt. eigenvalues -- 1.36130 1.36561 1.36850 1.37738 1.38051 Alpha virt. eigenvalues -- 1.39861 1.40650 1.41267 1.41694 1.43182 Alpha virt. eigenvalues -- 1.44144 1.44344 1.45086 1.45523 1.46023 Alpha virt. eigenvalues -- 1.46967 1.47321 1.48419 1.49240 1.50040 Alpha virt. eigenvalues -- 1.50928 1.51477 1.51841 1.52683 1.53881 Alpha virt. eigenvalues -- 1.54343 1.55823 1.56300 1.56559 1.57001 Alpha virt. eigenvalues -- 1.57640 1.58019 1.58637 1.59202 1.59820 Alpha virt. eigenvalues -- 1.60469 1.61068 1.61618 1.62532 1.62747 Alpha virt. eigenvalues -- 1.63370 1.63980 1.65268 1.65637 1.66396 Alpha virt. eigenvalues -- 1.67471 1.67802 1.68681 1.69174 1.70009 Alpha virt. eigenvalues -- 1.70979 1.72077 1.72277 1.72548 1.72637 Alpha virt. eigenvalues -- 1.74303 1.74787 1.75788 1.75887 1.77212 Alpha virt. eigenvalues -- 1.77792 1.78275 1.79474 1.80242 1.80921 Alpha virt. eigenvalues -- 1.81048 1.81570 1.82841 1.84277 1.84375 Alpha virt. eigenvalues -- 1.85332 1.85790 1.86470 1.87351 1.88435 Alpha virt. eigenvalues -- 1.89407 1.91005 1.92163 1.92757 1.93966 Alpha virt. eigenvalues -- 1.94919 1.95876 1.96079 1.96371 1.96654 Alpha virt. eigenvalues -- 1.97747 1.98793 1.99685 2.00339 2.02108 Alpha virt. eigenvalues -- 2.02387 2.03605 2.03917 2.05328 2.05973 Alpha virt. eigenvalues -- 2.06895 2.07984 2.08813 2.09980 2.11196 Alpha virt. eigenvalues -- 2.12399 2.12879 2.13919 2.14512 2.15783 Alpha virt. eigenvalues -- 2.16079 2.18040 2.18219 2.18977 2.20805 Alpha virt. eigenvalues -- 2.21671 2.21972 2.23122 2.24346 2.25323 Alpha virt. eigenvalues -- 2.25829 2.26721 2.27628 2.27783 2.31072 Alpha virt. eigenvalues -- 2.31298 2.33112 2.33648 2.34165 2.35244 Alpha virt. eigenvalues -- 2.35780 2.36338 2.38197 2.39082 2.40734 Alpha virt. eigenvalues -- 2.42189 2.43195 2.44567 2.47750 2.49622 Alpha virt. eigenvalues -- 2.50875 2.52465 2.52976 2.54526 2.55396 Alpha virt. eigenvalues -- 2.57577 2.58935 2.59889 2.62800 2.65616 Alpha virt. eigenvalues -- 2.66663 2.67597 2.70523 2.71721 2.72006 Alpha virt. eigenvalues -- 2.73250 2.73946 2.74930 2.77718 2.80070 Alpha virt. eigenvalues -- 2.82543 2.83225 2.85405 2.87738 2.90187 Alpha virt. eigenvalues -- 2.93236 2.94542 2.97014 2.98811 3.00727 Alpha virt. eigenvalues -- 3.02683 3.03711 3.05330 3.08270 3.08556 Alpha virt. eigenvalues -- 3.10713 3.16457 3.18253 3.20833 3.21674 Alpha virt. eigenvalues -- 3.24048 3.24545 3.26393 3.27809 3.28417 Alpha virt. eigenvalues -- 3.31858 3.34116 3.35234 3.35977 3.37471 Alpha virt. eigenvalues -- 3.37923 3.40751 3.41585 3.41907 3.42586 Alpha virt. eigenvalues -- 3.43584 3.45085 3.46470 3.47456 3.49819 Alpha virt. eigenvalues -- 3.50916 3.51391 3.52208 3.52749 3.54195 Alpha virt. eigenvalues -- 3.54677 3.56872 3.57712 3.59104 3.60348 Alpha virt. eigenvalues -- 3.61992 3.62182 3.63099 3.63357 3.64467 Alpha virt. eigenvalues -- 3.65202 3.66352 3.67917 3.68770 3.69573 Alpha virt. eigenvalues -- 3.69844 3.72712 3.73698 3.74370 3.75230 Alpha virt. eigenvalues -- 3.75983 3.76769 3.77778 3.79512 3.79918 Alpha virt. eigenvalues -- 3.81190 3.82025 3.83183 3.84860 3.86415 Alpha virt. eigenvalues -- 3.87094 3.87544 3.88501 3.89321 3.91170 Alpha virt. eigenvalues -- 3.92229 3.93254 3.94779 3.94919 3.96271 Alpha virt. eigenvalues -- 3.97505 3.98642 3.99958 4.00703 4.02392 Alpha virt. eigenvalues -- 4.03523 4.04394 4.05222 4.06509 4.06865 Alpha virt. eigenvalues -- 4.08201 4.10010 4.11001 4.12118 4.13168 Alpha virt. eigenvalues -- 4.16727 4.16975 4.18366 4.18898 4.20089 Alpha virt. eigenvalues -- 4.21333 4.22961 4.23391 4.24524 4.27638 Alpha virt. eigenvalues -- 4.28435 4.32664 4.33142 4.34237 4.36281 Alpha virt. eigenvalues -- 4.37054 4.39707 4.40954 4.41536 4.41848 Alpha virt. eigenvalues -- 4.43029 4.44465 4.45893 4.46343 4.48438 Alpha virt. eigenvalues -- 4.50751 4.52365 4.53437 4.54089 4.55388 Alpha virt. eigenvalues -- 4.57491 4.58915 4.59452 4.60800 4.61033 Alpha virt. eigenvalues -- 4.62080 4.63349 4.65930 4.67265 4.67864 Alpha virt. eigenvalues -- 4.68578 4.70106 4.71454 4.72563 4.73781 Alpha virt. eigenvalues -- 4.76357 4.77705 4.78068 4.79963 4.80741 Alpha virt. eigenvalues -- 4.83069 4.83662 4.84988 4.86438 4.86715 Alpha virt. eigenvalues -- 4.89402 4.89653 4.90962 4.91948 4.94313 Alpha virt. eigenvalues -- 4.96073 4.96591 5.00714 5.02349 5.04399 Alpha virt. eigenvalues -- 5.05144 5.05491 5.07137 5.08669 5.10765 Alpha virt. eigenvalues -- 5.11650 5.13116 5.13471 5.14975 5.16139 Alpha virt. eigenvalues -- 5.18332 5.19414 5.19965 5.21365 5.23484 Alpha virt. eigenvalues -- 5.25240 5.26499 5.27230 5.28200 5.29876 Alpha virt. eigenvalues -- 5.30662 5.33427 5.36311 5.36620 5.37984 Alpha virt. eigenvalues -- 5.39680 5.41131 5.42624 5.47433 5.48652 Alpha virt. eigenvalues -- 5.49480 5.50715 5.51859 5.54290 5.55969 Alpha virt. eigenvalues -- 5.57814 5.59892 5.61897 5.62850 5.66367 Alpha virt. eigenvalues -- 5.67342 5.71293 5.73186 5.78826 5.81909 Alpha virt. eigenvalues -- 5.85272 5.85733 5.88129 5.88338 5.91000 Alpha virt. eigenvalues -- 5.93191 5.93866 5.96046 5.98829 6.00478 Alpha virt. eigenvalues -- 6.04107 6.05442 6.06215 6.07963 6.10650 Alpha virt. eigenvalues -- 6.12358 6.14268 6.25628 6.29387 6.32308 Alpha virt. eigenvalues -- 6.38074 6.40241 6.41896 6.48593 6.53101 Alpha virt. eigenvalues -- 6.54811 6.55691 6.57681 6.59931 6.62333 Alpha virt. eigenvalues -- 6.65657 6.67329 6.67509 6.69486 6.70637 Alpha virt. eigenvalues -- 6.73792 6.75706 6.79716 6.82446 6.85295 Alpha virt. eigenvalues -- 6.87956 6.94380 7.02338 7.04101 7.05603 Alpha virt. eigenvalues -- 7.07457 7.16025 7.17949 7.20969 7.23872 Alpha virt. eigenvalues -- 7.28154 7.32099 7.36401 7.44583 7.50923 Alpha virt. eigenvalues -- 7.52955 7.63192 7.84396 7.91424 8.01913 Alpha virt. eigenvalues -- 8.32712 8.40260 13.79049 15.97897 16.54098 Alpha virt. eigenvalues -- 17.53463 17.81136 18.05452 18.29366 18.70066 Alpha virt. eigenvalues -- 19.76409 Beta occ. eigenvalues -- -19.35671 -19.30019 -19.25683 -10.36276 -10.34371 Beta occ. eigenvalues -- -10.29314 -10.28519 -10.28133 -10.28072 -1.27353 Beta occ. eigenvalues -- -1.13376 -0.97120 -0.88470 -0.85329 -0.80057 Beta occ. eigenvalues -- -0.79779 -0.71425 -0.66494 -0.60425 -0.58461 Beta occ. eigenvalues -- -0.56914 -0.56333 -0.54321 -0.52951 -0.50614 Beta occ. eigenvalues -- -0.49588 -0.48714 -0.47619 -0.47162 -0.46276 Beta occ. eigenvalues -- -0.44887 -0.43668 -0.42429 -0.40922 -0.36353 Beta occ. eigenvalues -- -0.34110 Beta virt. eigenvalues -- -0.02692 0.02589 0.03396 0.03826 0.04095 Beta virt. eigenvalues -- 0.05314 0.05422 0.05582 0.05838 0.06696 Beta virt. eigenvalues -- 0.07586 0.07834 0.08317 0.08692 0.09942 Beta virt. eigenvalues -- 0.10726 0.10923 0.11385 0.11917 0.12580 Beta virt. eigenvalues -- 0.12644 0.13353 0.13687 0.13756 0.14103 Beta virt. eigenvalues -- 0.14189 0.14657 0.14922 0.15378 0.15691 Beta virt. eigenvalues -- 0.16987 0.17278 0.17890 0.18087 0.18670 Beta virt. eigenvalues -- 0.19415 0.19825 0.20296 0.20663 0.21180 Beta virt. eigenvalues -- 0.21398 0.22712 0.23132 0.23297 0.23737 Beta virt. eigenvalues -- 0.24331 0.24582 0.24852 0.25583 0.26077 Beta virt. eigenvalues -- 0.26456 0.27377 0.27734 0.27964 0.28462 Beta virt. eigenvalues -- 0.28943 0.29354 0.29952 0.30193 0.30322 Beta virt. eigenvalues -- 0.30684 0.30811 0.32619 0.33249 0.33404 Beta virt. eigenvalues -- 0.33822 0.34152 0.34519 0.34890 0.35033 Beta virt. eigenvalues -- 0.35724 0.36538 0.36851 0.37050 0.37588 Beta virt. eigenvalues -- 0.37811 0.38336 0.38533 0.39166 0.39402 Beta virt. eigenvalues -- 0.39831 0.40309 0.40739 0.40964 0.41958 Beta virt. eigenvalues -- 0.42063 0.42752 0.42954 0.43239 0.43696 Beta virt. eigenvalues -- 0.43896 0.45110 0.45427 0.45963 0.46050 Beta virt. eigenvalues -- 0.46509 0.46662 0.47719 0.48236 0.48879 Beta virt. eigenvalues -- 0.49290 0.49576 0.49922 0.50356 0.50528 Beta virt. eigenvalues -- 0.51089 0.51330 0.51630 0.52246 0.52494 Beta virt. eigenvalues -- 0.53394 0.53873 0.54397 0.55100 0.55335 Beta virt. eigenvalues -- 0.55984 0.56883 0.57064 0.57325 0.58027 Beta virt. eigenvalues -- 0.58242 0.58908 0.59997 0.60201 0.60660 Beta virt. eigenvalues -- 0.61517 0.62223 0.62874 0.63449 0.63821 Beta virt. eigenvalues -- 0.64252 0.64687 0.65851 0.66770 0.67088 Beta virt. eigenvalues -- 0.68370 0.69006 0.69283 0.70189 0.71149 Beta virt. eigenvalues -- 0.71912 0.72328 0.72937 0.73387 0.74260 Beta virt. eigenvalues -- 0.75117 0.75911 0.76194 0.76943 0.76984 Beta virt. eigenvalues -- 0.78603 0.79250 0.79406 0.79994 0.80738 Beta virt. eigenvalues -- 0.81254 0.81535 0.82418 0.82975 0.83514 Beta virt. eigenvalues -- 0.83594 0.84692 0.85186 0.86253 0.86550 Beta virt. eigenvalues -- 0.87166 0.87763 0.87954 0.88418 0.88858 Beta virt. eigenvalues -- 0.89550 0.90262 0.90760 0.91212 0.91918 Beta virt. eigenvalues -- 0.92475 0.92842 0.93037 0.93272 0.94867 Beta virt. eigenvalues -- 0.95222 0.95476 0.97010 0.97441 0.97946 Beta virt. eigenvalues -- 0.98392 0.99061 0.99499 0.99885 1.00120 Beta virt. eigenvalues -- 1.00765 1.01226 1.01737 1.03007 1.04414 Beta virt. eigenvalues -- 1.05081 1.05597 1.06158 1.06856 1.07320 Beta virt. eigenvalues -- 1.07639 1.08277 1.08820 1.09689 1.09972 Beta virt. eigenvalues -- 1.11208 1.11348 1.12447 1.12933 1.13228 Beta virt. eigenvalues -- 1.13930 1.14354 1.15256 1.15687 1.16733 Beta virt. eigenvalues -- 1.17684 1.17793 1.18313 1.19099 1.19743 Beta virt. eigenvalues -- 1.20421 1.20816 1.22293 1.22680 1.23840 Beta virt. eigenvalues -- 1.24164 1.25053 1.26186 1.27226 1.27407 Beta virt. eigenvalues -- 1.28313 1.29675 1.29930 1.30277 1.30855 Beta virt. eigenvalues -- 1.31351 1.32020 1.33067 1.34389 1.34940 Beta virt. eigenvalues -- 1.35538 1.36147 1.36602 1.36867 1.37775 Beta virt. eigenvalues -- 1.38091 1.39908 1.40678 1.41342 1.41850 Beta virt. eigenvalues -- 1.43218 1.44182 1.44423 1.45132 1.45673 Beta virt. eigenvalues -- 1.46116 1.47027 1.47500 1.48529 1.49325 Beta virt. eigenvalues -- 1.50265 1.51016 1.51551 1.51919 1.52736 Beta virt. eigenvalues -- 1.54040 1.54470 1.55882 1.56360 1.56632 Beta virt. eigenvalues -- 1.57054 1.57678 1.58035 1.58704 1.59243 Beta virt. eigenvalues -- 1.59843 1.60538 1.61063 1.61676 1.62610 Beta virt. eigenvalues -- 1.62803 1.63400 1.64034 1.65339 1.65784 Beta virt. eigenvalues -- 1.66496 1.67541 1.67828 1.68733 1.69261 Beta virt. eigenvalues -- 1.70110 1.71093 1.72128 1.72338 1.72620 Beta virt. eigenvalues -- 1.72702 1.74328 1.74851 1.75838 1.76047 Beta virt. eigenvalues -- 1.77279 1.77877 1.78318 1.79552 1.80377 Beta virt. eigenvalues -- 1.80958 1.81114 1.81609 1.82868 1.84322 Beta virt. eigenvalues -- 1.84464 1.85361 1.85848 1.86519 1.87478 Beta virt. eigenvalues -- 1.88549 1.89757 1.91035 1.92235 1.92870 Beta virt. eigenvalues -- 1.94128 1.95014 1.95949 1.96115 1.96478 Beta virt. eigenvalues -- 1.96794 1.97808 1.98867 1.99797 2.00516 Beta virt. eigenvalues -- 2.02292 2.02580 2.03773 2.04034 2.05545 Beta virt. eigenvalues -- 2.06160 2.07229 2.08058 2.08912 2.10084 Beta virt. eigenvalues -- 2.11336 2.12538 2.12961 2.14156 2.14637 Beta virt. eigenvalues -- 2.15881 2.16435 2.18335 2.18477 2.19171 Beta virt. eigenvalues -- 2.20936 2.21967 2.22632 2.23227 2.24697 Beta virt. eigenvalues -- 2.25504 2.26347 2.27251 2.27851 2.28239 Beta virt. eigenvalues -- 2.31297 2.31563 2.33303 2.33845 2.34352 Beta virt. eigenvalues -- 2.35593 2.36161 2.36696 2.38470 2.39499 Beta virt. eigenvalues -- 2.41020 2.42474 2.43696 2.44910 2.47963 Beta virt. eigenvalues -- 2.49873 2.50996 2.52723 2.53313 2.54736 Beta virt. eigenvalues -- 2.55702 2.57916 2.59398 2.60174 2.62974 Beta virt. eigenvalues -- 2.66080 2.66818 2.68131 2.70853 2.72092 Beta virt. eigenvalues -- 2.72163 2.73558 2.74131 2.75152 2.78125 Beta virt. eigenvalues -- 2.80293 2.82650 2.83399 2.85530 2.87861 Beta virt. eigenvalues -- 2.90329 2.93467 2.94736 2.97247 2.99032 Beta virt. eigenvalues -- 3.00939 3.02825 3.03970 3.05581 3.08478 Beta virt. eigenvalues -- 3.08801 3.10965 3.16601 3.18747 3.20905 Beta virt. eigenvalues -- 3.21829 3.24208 3.24924 3.26440 3.27894 Beta virt. eigenvalues -- 3.28935 3.31953 3.34222 3.35516 3.36176 Beta virt. eigenvalues -- 3.37565 3.38499 3.40940 3.41624 3.42136 Beta virt. eigenvalues -- 3.42763 3.43780 3.45133 3.46523 3.47516 Beta virt. eigenvalues -- 3.49876 3.50971 3.51452 3.52257 3.53082 Beta virt. eigenvalues -- 3.54270 3.54718 3.56936 3.57749 3.59181 Beta virt. eigenvalues -- 3.60397 3.62091 3.62249 3.63141 3.63447 Beta virt. eigenvalues -- 3.64577 3.65297 3.66395 3.67960 3.68864 Beta virt. eigenvalues -- 3.69611 3.69933 3.72783 3.73758 3.74449 Beta virt. eigenvalues -- 3.75265 3.76082 3.76873 3.77837 3.79586 Beta virt. eigenvalues -- 3.79967 3.81225 3.82056 3.83210 3.84880 Beta virt. eigenvalues -- 3.86463 3.87153 3.87626 3.88538 3.89389 Beta virt. eigenvalues -- 3.91223 3.92267 3.93327 3.94838 3.95048 Beta virt. eigenvalues -- 3.96332 3.97553 3.98713 4.00023 4.00793 Beta virt. eigenvalues -- 4.02428 4.03638 4.04418 4.05275 4.06614 Beta virt. eigenvalues -- 4.06958 4.08248 4.10057 4.11061 4.12175 Beta virt. eigenvalues -- 4.13224 4.16761 4.17038 4.18420 4.18962 Beta virt. eigenvalues -- 4.20178 4.21424 4.23061 4.23518 4.24631 Beta virt. eigenvalues -- 4.27758 4.28500 4.32744 4.33239 4.34280 Beta virt. eigenvalues -- 4.36368 4.37177 4.39907 4.41055 4.41703 Beta virt. eigenvalues -- 4.41958 4.43185 4.44590 4.46055 4.46504 Beta virt. eigenvalues -- 4.48559 4.50786 4.52684 4.53572 4.54213 Beta virt. eigenvalues -- 4.55597 4.57584 4.59447 4.59616 4.61020 Beta virt. eigenvalues -- 4.61119 4.62282 4.63623 4.66059 4.67360 Beta virt. eigenvalues -- 4.67975 4.68757 4.70255 4.71839 4.73561 Beta virt. eigenvalues -- 4.73964 4.76461 4.77861 4.78082 4.80064 Beta virt. eigenvalues -- 4.81535 4.83578 4.83969 4.85127 4.86554 Beta virt. eigenvalues -- 4.86854 4.89671 4.90100 4.91329 4.92148 Beta virt. eigenvalues -- 4.94479 4.96208 4.96710 5.00990 5.02482 Beta virt. eigenvalues -- 5.04494 5.05192 5.05577 5.07203 5.08717 Beta virt. eigenvalues -- 5.10816 5.11735 5.13160 5.13550 5.15204 Beta virt. eigenvalues -- 5.16251 5.18492 5.19530 5.19997 5.21386 Beta virt. eigenvalues -- 5.23553 5.25287 5.26570 5.27323 5.28309 Beta virt. eigenvalues -- 5.29918 5.30822 5.33514 5.36364 5.36663 Beta virt. eigenvalues -- 5.38045 5.39706 5.41183 5.42669 5.47485 Beta virt. eigenvalues -- 5.48678 5.49515 5.50735 5.51879 5.54329 Beta virt. eigenvalues -- 5.56107 5.57839 5.59916 5.61963 5.62948 Beta virt. eigenvalues -- 5.66510 5.67387 5.71339 5.73238 5.79368 Beta virt. eigenvalues -- 5.82102 5.85311 5.86108 5.88265 5.88564 Beta virt. eigenvalues -- 5.91077 5.93289 5.93914 5.96208 5.98995 Beta virt. eigenvalues -- 6.00780 6.04470 6.06230 6.06609 6.09535 Beta virt. eigenvalues -- 6.11401 6.12639 6.14494 6.26685 6.31999 Beta virt. eigenvalues -- 6.35712 6.39222 6.40304 6.44304 6.48703 Beta virt. eigenvalues -- 6.54651 6.55144 6.56276 6.58199 6.61249 Beta virt. eigenvalues -- 6.63525 6.66364 6.67490 6.69195 6.70199 Beta virt. eigenvalues -- 6.71631 6.74782 6.77593 6.80008 6.82712 Beta virt. eigenvalues -- 6.90770 6.92583 6.95768 7.04150 7.05740 Beta virt. eigenvalues -- 7.07299 7.09131 7.16307 7.18199 7.22648 Beta virt. eigenvalues -- 7.27387 7.29355 7.32291 7.39116 7.45978 Beta virt. eigenvalues -- 7.52293 7.54943 7.63208 7.85481 7.91473 Beta virt. eigenvalues -- 8.03218 8.32735 8.41255 13.81768 15.99290 Beta virt. eigenvalues -- 16.54101 17.53464 17.81133 18.05481 18.29377 Beta virt. eigenvalues -- 18.70074 19.76445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413105 0.436904 -0.002425 -0.002317 -0.061157 0.009379 2 C 0.436904 7.049355 0.469149 0.455950 -0.670555 0.120842 3 H -0.002425 0.469149 0.371795 0.006667 -0.078242 -0.022593 4 H -0.002317 0.455950 0.006667 0.376248 -0.014975 -0.023351 5 C -0.061157 -0.670555 -0.078242 -0.014975 6.983992 -0.664604 6 C 0.009379 0.120842 -0.022593 -0.023351 -0.664604 6.919248 7 H -0.007666 -0.097292 -0.028354 0.001663 -0.049916 0.397656 8 H -0.003036 -0.052236 0.002434 -0.021730 -0.057403 0.155460 9 C 0.000886 -0.019182 0.000044 0.007305 0.197737 -0.218860 10 H -0.000570 0.000289 0.001169 0.000836 0.079997 -0.096790 11 C 0.000304 -0.005107 -0.000137 0.000525 -0.133977 0.076175 12 H 0.000055 -0.000463 0.000532 -0.000217 0.004639 -0.013516 13 H -0.000003 0.000765 -0.000213 0.000152 -0.013013 0.012752 14 H 0.000068 0.001112 -0.000111 0.000300 -0.013789 -0.003510 15 C -0.021926 -0.133909 0.008616 -0.025665 -0.833090 -0.077575 16 H -0.008193 -0.038008 0.000313 -0.008232 -0.157864 0.009931 17 H 0.000907 -0.028582 -0.003775 -0.003816 -0.045879 0.021557 18 H -0.005030 0.020750 0.001933 0.002814 -0.083064 -0.063715 19 O -0.021797 0.014096 0.009214 -0.005882 -0.378456 0.117523 20 O 0.008707 0.014310 0.006613 -0.004853 -0.075270 -0.039795 21 O 0.000627 0.004123 0.001045 -0.000969 0.007121 0.052534 22 H -0.000169 -0.003640 0.000144 -0.000521 0.021029 0.019342 7 8 9 10 11 12 1 H -0.007666 -0.003036 0.000886 -0.000570 0.000304 0.000055 2 C -0.097292 -0.052236 -0.019182 0.000289 -0.005107 -0.000463 3 H -0.028354 0.002434 0.000044 0.001169 -0.000137 0.000532 4 H 0.001663 -0.021730 0.007305 0.000836 0.000525 -0.000217 5 C -0.049916 -0.057403 0.197737 0.079997 -0.133977 0.004639 6 C 0.397656 0.155460 -0.218860 -0.096790 0.076175 -0.013516 7 H 0.641426 -0.115372 -0.040708 0.012288 -0.016203 -0.009133 8 H -0.115372 0.652036 -0.038306 0.002692 -0.052022 0.002344 9 C -0.040708 -0.038306 5.758039 0.436946 -0.320795 -0.007954 10 H 0.012288 0.002692 0.436946 0.509436 -0.197131 -0.008981 11 C -0.016203 -0.052022 -0.320795 -0.197131 6.606376 0.420439 12 H -0.009133 0.002344 -0.007954 -0.008981 0.420439 0.339643 13 H 0.008738 -0.008519 -0.054095 -0.010442 0.440510 -0.004039 14 H -0.009981 -0.008264 -0.037778 -0.013094 0.416711 0.009614 15 C 0.031032 0.040501 -0.047073 -0.020425 0.003950 0.000385 16 H -0.000030 0.007859 -0.000028 -0.003325 0.000762 0.000041 17 H 0.009866 -0.008960 -0.009608 -0.002720 0.001120 -0.000064 18 H -0.001349 0.010812 0.000573 0.004393 -0.002905 -0.000251 19 O -0.010287 0.010310 0.046430 -0.026371 0.010285 -0.001346 20 O -0.032394 0.018515 -0.006517 0.000138 0.009086 0.002686 21 O -0.015951 0.027354 -0.257830 -0.120861 0.083197 -0.002457 22 H 0.005488 -0.027396 -0.020337 0.000828 0.008334 0.000807 13 14 15 16 17 18 1 H -0.000003 0.000068 -0.021926 -0.008193 0.000907 -0.005030 2 C 0.000765 0.001112 -0.133909 -0.038008 -0.028582 0.020750 3 H -0.000213 -0.000111 0.008616 0.000313 -0.003775 0.001933 4 H 0.000152 0.000300 -0.025665 -0.008232 -0.003816 0.002814 5 C -0.013013 -0.013789 -0.833090 -0.157864 -0.045879 -0.083064 6 C 0.012752 -0.003510 -0.077575 0.009931 0.021557 -0.063715 7 H 0.008738 -0.009981 0.031032 -0.000030 0.009866 -0.001349 8 H -0.008519 -0.008264 0.040501 0.007859 -0.008960 0.010812 9 C -0.054095 -0.037778 -0.047073 -0.000028 -0.009608 0.000573 10 H -0.010442 -0.013094 -0.020425 -0.003325 -0.002720 0.004393 11 C 0.440510 0.416711 0.003950 0.000762 0.001120 -0.002905 12 H -0.004039 0.009614 0.000385 0.000041 -0.000064 -0.000251 13 H 0.372067 -0.004096 0.001355 0.000009 0.000214 -0.000050 14 H -0.004096 0.374328 0.002579 0.000025 -0.000101 0.000079 15 C 0.001355 0.002579 6.998633 0.518039 0.405746 0.395363 16 H 0.000009 0.000025 0.518039 0.451024 -0.012856 0.006399 17 H 0.000214 -0.000101 0.405746 -0.012856 0.398207 -0.034494 18 H -0.000050 0.000079 0.395363 0.006399 -0.034494 0.425307 19 O 0.001542 0.000334 0.063867 0.027174 -0.004545 0.039565 20 O -0.000153 0.001337 0.016808 -0.003369 0.001314 -0.004083 21 O 0.003499 0.011702 -0.028353 -0.000857 -0.000082 0.013449 22 H 0.008971 0.003174 0.004270 0.000942 0.002396 -0.008001 19 20 21 22 1 H -0.021797 0.008707 0.000627 -0.000169 2 C 0.014096 0.014310 0.004123 -0.003640 3 H 0.009214 0.006613 0.001045 0.000144 4 H -0.005882 -0.004853 -0.000969 -0.000521 5 C -0.378456 -0.075270 0.007121 0.021029 6 C 0.117523 -0.039795 0.052534 0.019342 7 H -0.010287 -0.032394 -0.015951 0.005488 8 H 0.010310 0.018515 0.027354 -0.027396 9 C 0.046430 -0.006517 -0.257830 -0.020337 10 H -0.026371 0.000138 -0.120861 0.000828 11 C 0.010285 0.009086 0.083197 0.008334 12 H -0.001346 0.002686 -0.002457 0.000807 13 H 0.001542 -0.000153 0.003499 0.008971 14 H 0.000334 0.001337 0.011702 0.003174 15 C 0.063867 0.016808 -0.028353 0.004270 16 H 0.027174 -0.003369 -0.000857 0.000942 17 H -0.004545 0.001314 -0.000082 0.002396 18 H 0.039565 -0.004083 0.013449 -0.008001 19 O 8.756074 -0.322406 0.001348 -0.001273 20 O -0.322406 8.859512 0.000827 -0.000333 21 O 0.001348 0.000827 8.757119 0.153205 22 H -0.001273 -0.000333 0.153205 0.762591 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008120 0.001149 0.002378 -0.006402 -0.020076 0.003337 2 C 0.001149 0.004336 -0.005386 0.005484 0.004058 0.009309 3 H 0.002378 -0.005386 0.001759 -0.002162 -0.011159 0.006674 4 H -0.006402 0.005484 -0.002162 0.004111 0.020043 -0.007188 5 C -0.020076 0.004058 -0.011159 0.020043 0.010048 0.025990 6 C 0.003337 0.009309 0.006674 -0.007188 0.025990 0.012340 7 H -0.001170 0.002331 -0.003385 0.002761 0.026910 -0.015258 8 H 0.002496 -0.000135 0.005387 -0.007237 -0.058281 0.004997 9 C -0.000584 0.002155 -0.001299 0.001428 0.017794 -0.011418 10 H -0.000122 -0.000039 -0.000124 0.000188 -0.014096 0.008964 11 C 0.000228 0.001193 0.000494 -0.000493 0.007601 -0.005715 12 H 0.000021 -0.000012 0.000100 -0.000070 -0.002450 0.001815 13 H 0.000020 0.000094 0.000012 -0.000023 0.001653 -0.001788 14 H 0.000001 0.000076 0.000055 -0.000029 0.000678 -0.000151 15 C 0.006709 -0.003057 0.003834 -0.007688 -0.034662 -0.001119 16 H 0.001648 0.002023 0.000886 -0.001810 -0.020491 0.003093 17 H 0.000328 -0.001686 0.000174 -0.000707 0.002487 -0.002692 18 H -0.000295 0.001173 -0.000056 0.000357 0.012404 -0.003524 19 O 0.007508 -0.018700 0.003066 -0.003008 0.004333 -0.016641 20 O -0.004698 -0.005396 -0.005316 0.002767 0.024475 -0.007317 21 O 0.000044 0.000465 0.000094 -0.000145 0.001323 -0.001428 22 H -0.000024 -0.000117 -0.000083 0.000116 -0.000980 0.000453 7 8 9 10 11 12 1 H -0.001170 0.002496 -0.000584 -0.000122 0.000228 0.000021 2 C 0.002331 -0.000135 0.002155 -0.000039 0.001193 -0.000012 3 H -0.003385 0.005387 -0.001299 -0.000124 0.000494 0.000100 4 H 0.002761 -0.007237 0.001428 0.000188 -0.000493 -0.000070 5 C 0.026910 -0.058281 0.017794 -0.014096 0.007601 -0.002450 6 C -0.015258 0.004997 -0.011418 0.008964 -0.005715 0.001815 7 H 0.010912 -0.029264 0.012765 -0.001238 -0.002639 -0.000253 8 H -0.029264 0.090747 -0.031654 0.002142 0.005715 0.000900 9 C 0.012765 -0.031654 0.023172 -0.002989 -0.001048 -0.001760 10 H -0.001238 0.002142 -0.002989 -0.005751 0.005049 0.000213 11 C -0.002639 0.005715 -0.001048 0.005049 -0.007259 0.001096 12 H -0.000253 0.000900 -0.001760 0.000213 0.001096 -0.000052 13 H -0.000210 0.000011 0.002409 0.000762 -0.001768 0.000506 14 H -0.000518 0.001007 -0.000846 0.000367 -0.000573 -0.000061 15 C -0.004809 0.011483 -0.003970 0.000854 0.000223 0.000392 16 H -0.000769 0.002701 -0.001384 0.000080 0.000215 0.000034 17 H -0.000589 0.001175 0.000988 -0.000066 -0.000089 0.000038 18 H 0.000677 -0.003630 0.001018 0.000288 -0.000668 -0.000043 19 O 0.005327 -0.006897 0.007123 -0.000514 -0.002358 -0.000747 20 O -0.006493 0.007179 -0.008440 0.004887 -0.000010 0.001389 21 O -0.000538 0.002306 -0.002594 0.001004 -0.000726 0.000044 22 H 0.000583 -0.002460 0.002109 -0.000694 0.000403 -0.000124 13 14 15 16 17 18 1 H 0.000020 0.000001 0.006709 0.001648 0.000328 -0.000295 2 C 0.000094 0.000076 -0.003057 0.002023 -0.001686 0.001173 3 H 0.000012 0.000055 0.003834 0.000886 0.000174 -0.000056 4 H -0.000023 -0.000029 -0.007688 -0.001810 -0.000707 0.000357 5 C 0.001653 0.000678 -0.034662 -0.020491 0.002487 0.012404 6 C -0.001788 -0.000151 -0.001119 0.003093 -0.002692 -0.003524 7 H -0.000210 -0.000518 -0.004809 -0.000769 -0.000589 0.000677 8 H 0.000011 0.001007 0.011483 0.002701 0.001175 -0.003630 9 C 0.002409 -0.000846 -0.003970 -0.001384 0.000988 0.001018 10 H 0.000762 0.000367 0.000854 0.000080 -0.000066 0.000288 11 C -0.001768 -0.000573 0.000223 0.000215 -0.000089 -0.000668 12 H 0.000506 -0.000061 0.000392 0.000034 0.000038 -0.000043 13 H -0.000751 -0.000485 -0.000188 0.000018 -0.000046 -0.000051 14 H -0.000485 0.000807 0.000023 -0.000001 0.000001 -0.000011 15 C -0.000188 0.000023 0.027696 0.008744 -0.001368 -0.006009 16 H 0.000018 -0.000001 0.008744 0.005785 0.000948 -0.004381 17 H -0.000046 0.000001 -0.001368 0.000948 -0.003901 0.003800 18 H -0.000051 -0.000011 -0.006009 -0.004381 0.003800 -0.000156 19 O -0.000098 -0.000263 0.010955 0.004484 0.001247 -0.001257 20 O -0.000120 0.000055 0.000169 -0.000191 -0.000050 -0.000467 21 O -0.000118 -0.000022 0.000004 -0.000045 -0.000006 0.000000 22 H 0.000251 -0.000033 -0.000382 -0.000101 0.000103 0.000286 19 20 21 22 1 H 0.007508 -0.004698 0.000044 -0.000024 2 C -0.018700 -0.005396 0.000465 -0.000117 3 H 0.003066 -0.005316 0.000094 -0.000083 4 H -0.003008 0.002767 -0.000145 0.000116 5 C 0.004333 0.024475 0.001323 -0.000980 6 C -0.016641 -0.007317 -0.001428 0.000453 7 H 0.005327 -0.006493 -0.000538 0.000583 8 H -0.006897 0.007179 0.002306 -0.002460 9 C 0.007123 -0.008440 -0.002594 0.002109 10 H -0.000514 0.004887 0.001004 -0.000694 11 C -0.002358 -0.000010 -0.000726 0.000403 12 H -0.000747 0.001389 0.000044 -0.000124 13 H -0.000098 -0.000120 -0.000118 0.000251 14 H -0.000263 0.000055 -0.000022 -0.000033 15 C 0.010955 0.000169 0.000004 -0.000382 16 H 0.004484 -0.000191 -0.000045 -0.000101 17 H 0.001247 -0.000050 -0.000006 0.000103 18 H -0.001257 -0.000467 0.000000 0.000286 19 O 0.482647 -0.180024 -0.000155 0.000458 20 O -0.180024 0.880225 -0.000169 -0.000117 21 O -0.000155 -0.000169 0.000429 0.000068 22 H 0.000458 -0.000117 0.000068 0.000271 Mulliken charges and spin densities: 1 2 1 H 0.263346 0.000616 2 C -1.538670 -0.000681 3 H 0.256183 -0.004058 4 H 0.260066 0.000295 5 C 2.036740 -0.002398 6 C -0.688090 0.002735 7 H 0.326478 -0.004864 8 H 0.462928 -0.001311 9 C 0.631112 0.002975 10 H 0.451701 -0.000834 11 C -1.349496 -0.001129 12 H 0.267236 0.000974 13 H 0.244050 0.000089 14 H 0.269360 0.000077 15 C -1.303127 0.007834 16 H 0.210245 0.001487 17 H 0.314155 0.000089 18 H 0.281504 -0.000544 19 O -0.325402 0.296487 20 O -0.450678 0.702340 21 O -0.689789 -0.000164 22 H 0.070149 -0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.759076 -0.003829 5 C 2.036740 -0.002398 6 C 0.101316 -0.003440 9 C 1.082813 0.002141 11 C -0.568851 0.000011 15 C -0.497223 0.008865 19 O -0.325402 0.296487 20 O -0.450678 0.702340 21 O -0.619639 -0.000178 APT charges: 1 1 H -0.006211 2 C -0.035524 3 H 0.016032 4 H 0.012711 5 C 0.451142 6 C -0.056808 7 H 0.005250 8 H -0.013908 9 C 0.483116 10 H -0.019931 11 C -0.001700 12 H 0.003712 13 H -0.011007 14 H -0.019903 15 C -0.019193 16 H -0.004077 17 H 0.010237 18 H 0.027739 19 O -0.314000 20 O -0.139430 21 O -0.605224 22 H 0.236977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.012991 5 C 0.451142 6 C -0.065466 9 C 0.463185 11 C -0.028899 15 C 0.014707 19 O -0.314000 20 O -0.139430 21 O -0.368247 Electronic spatial extent (au): = 1373.3675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8994 Y= 1.4969 Z= 2.6740 Tot= 3.1937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1807 YY= -58.7456 ZZ= -56.4353 XY= 4.6610 XZ= -1.1162 YZ= 1.0214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6065 YY= -1.9584 ZZ= 0.3519 XY= 4.6610 XZ= -1.1162 YZ= 1.0214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6001 YYY= 2.9685 ZZZ= -4.8994 XYY= -5.0063 XXY= 3.9062 XXZ= 8.0503 XZZ= -1.5705 YZZ= 1.2468 YYZ= 5.0150 XYZ= -9.5383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.7545 YYYY= -463.9757 ZZZZ= -255.8784 XXXY= -18.9205 XXXZ= -20.7690 YYYX= -14.9639 YYYZ= 5.3389 ZZZX= -3.1100 ZZZY= 6.4037 XXYY= -255.3016 XXZZ= -221.3118 YYZZ= -119.4852 XXYZ= 12.2028 YYXZ= -5.5491 ZZXY= -4.6722 N-N= 5.086243331643D+02 E-N=-2.097460755249D+03 KE= 4.593305449281D+02 Exact polarizability: 93.627 0.839 91.886 0.348 -0.031 79.267 Approx polarizability: 88.853 -2.439 100.955 -1.290 0.275 90.858 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.06456 -0.37986 -0.35510 2 C(13) 0.00299 3.35689 1.19782 1.11974 3 H(1) -0.00012 -0.52735 -0.18817 -0.17591 4 H(1) -0.00038 -1.68213 -0.60023 -0.56110 5 C(13) -0.00929 -10.44294 -3.72630 -3.48339 6 C(13) 0.00266 2.99272 1.06788 0.99826 7 H(1) -0.00018 -0.78593 -0.28044 -0.26216 8 H(1) -0.00041 -1.83776 -0.65576 -0.61301 9 C(13) -0.00048 -0.53555 -0.19110 -0.17864 10 H(1) -0.00002 -0.07847 -0.02800 -0.02618 11 C(13) 0.00000 -0.00180 -0.00064 -0.00060 12 H(1) 0.00001 0.03488 0.01245 0.01163 13 H(1) 0.00005 0.22011 0.07854 0.07342 14 H(1) 0.00008 0.34341 0.12254 0.11455 15 C(13) -0.00104 -1.17368 -0.41880 -0.39150 16 H(1) -0.00008 -0.34557 -0.12331 -0.11527 17 H(1) -0.00048 -2.13016 -0.76009 -0.71054 18 H(1) -0.00011 -0.47504 -0.16951 -0.15846 19 O(17) 0.04013 -24.32762 -8.68070 -8.11482 20 O(17) 0.04011 -24.31347 -8.67565 -8.11010 21 O(17) 0.00011 -0.06723 -0.02399 -0.02242 22 H(1) -0.00001 -0.03899 -0.01391 -0.01300 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000590 0.000278 -0.000868 2 Atom -0.006513 -0.005967 0.012479 3 Atom -0.007072 -0.003382 0.010454 4 Atom -0.003274 0.000845 0.002429 5 Atom -0.006820 0.005946 0.000874 6 Atom 0.003944 -0.003687 -0.000256 7 Atom 0.000663 -0.005820 0.005157 8 Atom -0.001012 -0.000364 0.001376 9 Atom 0.005513 -0.002158 -0.003354 10 Atom 0.010487 -0.004329 -0.006159 11 Atom 0.003274 -0.001649 -0.001625 12 Atom 0.004064 -0.002142 -0.001922 13 Atom 0.002327 -0.001131 -0.001196 14 Atom 0.001754 -0.001197 -0.000557 15 Atom -0.003528 0.008726 -0.005198 16 Atom -0.004094 0.008603 -0.004509 17 Atom -0.001991 0.004082 -0.002091 18 Atom -0.002654 0.006943 -0.004289 19 Atom 1.517118 -0.795524 -0.721594 20 Atom 2.729127 -1.425666 -1.303461 21 Atom 0.002027 0.000038 -0.002065 22 Atom 0.001040 0.000002 -0.001041 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005706 0.004979 0.005098 2 Atom -0.001140 0.014573 0.003237 3 Atom 0.001896 0.005272 0.006158 4 Atom 0.000088 0.000834 0.004633 5 Atom -0.004114 -0.002970 0.010311 6 Atom 0.003629 -0.017076 -0.001880 7 Atom -0.003597 -0.011581 0.002950 8 Atom -0.002158 -0.003567 0.003533 9 Atom -0.003749 -0.002046 0.000811 10 Atom -0.004343 0.002295 -0.001039 11 Atom -0.000399 -0.001346 0.000319 12 Atom 0.000922 -0.001918 -0.000290 13 Atom -0.000321 -0.000261 0.000001 14 Atom -0.000453 -0.001470 0.000207 15 Atom -0.002215 0.000042 0.002216 16 Atom 0.002068 -0.000016 -0.000492 17 Atom -0.001296 -0.000281 0.001755 18 Atom -0.004462 0.000831 -0.002057 19 Atom 0.336405 0.460991 0.111513 20 Atom 0.609881 0.840798 0.132322 21 Atom -0.002735 -0.000410 0.000118 22 Atom -0.001655 -0.000672 0.000464 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.904 -1.036 -0.969 -0.1937 0.7533 -0.6285 1 H(1) Bbb -0.0051 -2.739 -0.977 -0.914 0.7729 -0.2774 -0.5707 Bcc 0.0106 5.644 2.014 1.883 0.6042 0.5963 0.5285 Baa -0.0151 -2.030 -0.724 -0.677 0.8376 0.2717 -0.4740 2 C(13) Bbb -0.0054 -0.731 -0.261 -0.244 -0.2800 0.9584 0.0546 Bcc 0.0206 2.761 0.985 0.921 0.4691 0.0870 0.8789 Baa -0.0085 -4.560 -1.627 -1.521 0.9666 -0.0572 -0.2497 3 H(1) Bbb -0.0057 -3.053 -1.089 -1.018 -0.0339 0.9377 -0.3459 Bcc 0.0143 7.613 2.717 2.539 0.2539 0.3428 0.9044 Baa -0.0037 -1.964 -0.701 -0.655 0.7944 0.4268 -0.4321 4 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.6031 0.6385 -0.4780 Bcc 0.0064 3.408 1.216 1.137 0.0719 0.6404 0.7647 Baa -0.0080 -1.078 -0.385 -0.360 0.9485 0.3135 -0.0466 5 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.2237 -0.5582 0.7990 Bcc 0.0152 2.039 0.728 0.680 -0.2245 0.7682 0.5996 Baa -0.0154 -2.073 -0.740 -0.692 0.6675 -0.0877 0.7394 6 C(13) Bbb -0.0043 -0.573 -0.205 -0.191 -0.0666 0.9820 0.1767 Bcc 0.0197 2.646 0.944 0.883 0.7416 0.1672 -0.6497 Baa -0.0092 -4.912 -1.753 -1.639 0.7659 0.3355 0.5486 7 H(1) Bbb -0.0065 -3.452 -1.232 -1.152 -0.1374 0.9188 -0.3700 Bcc 0.0157 8.365 2.985 2.790 -0.6281 0.2080 0.7498 Baa -0.0037 -1.958 -0.699 -0.653 0.6821 -0.2776 0.6765 8 H(1) Bbb -0.0028 -1.482 -0.529 -0.494 0.5461 0.8086 -0.2188 Bcc 0.0064 3.440 1.228 1.148 -0.4862 0.5187 0.7032 Baa -0.0038 -0.511 -0.182 -0.170 0.2472 0.0877 0.9650 9 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.3391 0.9251 -0.1710 Bcc 0.0075 1.005 0.359 0.335 0.9077 -0.3695 -0.1989 Baa -0.0066 -3.542 -1.264 -1.182 -0.0356 0.3535 0.9348 10 H(1) Bbb -0.0054 -2.864 -1.022 -0.955 0.2935 0.8978 -0.3283 Bcc 0.0120 6.407 2.286 2.137 0.9553 -0.2626 0.1357 Baa -0.0021 -0.279 -0.100 -0.093 0.1822 -0.4693 0.8641 11 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 0.1932 0.8787 0.4365 Bcc 0.0037 0.491 0.175 0.164 0.9641 -0.0874 -0.2508 Baa -0.0025 -1.326 -0.473 -0.442 0.2684 0.0892 0.9592 12 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 -0.1578 0.9863 -0.0476 Bcc 0.0048 2.540 0.906 0.847 0.9503 0.1386 -0.2788 Baa -0.0012 -0.653 -0.233 -0.218 0.0989 0.3295 0.9390 13 H(1) Bbb -0.0012 -0.615 -0.219 -0.205 0.0615 0.9397 -0.3363 Bcc 0.0024 1.268 0.452 0.423 0.9932 -0.0910 -0.0727 Baa -0.0013 -0.683 -0.244 -0.228 0.4233 0.5819 0.6944 14 H(1) Bbb -0.0013 -0.670 -0.239 -0.223 -0.1601 0.8025 -0.5748 Bcc 0.0025 1.353 0.483 0.451 0.8917 -0.1322 -0.4328 Baa -0.0056 -0.755 -0.269 -0.252 -0.2102 -0.1808 0.9608 15 C(13) Bbb -0.0038 -0.512 -0.183 -0.171 0.9635 0.1287 0.2350 Bcc 0.0094 1.266 0.452 0.422 -0.1661 0.9751 0.1471 Baa -0.0046 -2.430 -0.867 -0.811 -0.4114 0.0985 0.9061 16 H(1) Bbb -0.0044 -2.344 -0.836 -0.782 0.8979 -0.1269 0.4214 Bcc 0.0089 4.775 1.704 1.593 0.1565 0.9870 -0.0363 Baa -0.0026 -1.369 -0.488 -0.457 -0.1785 -0.2836 0.9422 17 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.9651 0.1358 0.2237 Bcc 0.0048 2.563 0.915 0.855 -0.1914 0.9493 0.2495 Baa -0.0047 -2.486 -0.887 -0.829 -0.1373 0.1215 0.9831 18 H(1) Bbb -0.0044 -2.351 -0.839 -0.784 0.9223 0.3775 0.0822 Bcc 0.0091 4.837 1.726 1.613 -0.3611 0.9180 -0.1639 Baa -0.8760 63.390 22.619 21.145 -0.0029 0.8148 -0.5797 19 O(17) Bbb -0.7827 56.634 20.209 18.891 -0.2408 0.5621 0.7912 Bcc 1.6587 -120.025 -42.828 -40.036 0.9706 0.1419 0.1946 Baa -1.5162 109.708 39.147 36.595 -0.0910 0.9662 -0.2413 20 O(17) Bbb -1.4695 106.333 37.942 35.469 -0.2218 0.2165 0.9507 Bcc 2.9857 -216.041 -77.089 -72.064 0.9708 0.1401 0.1946 Baa -0.0022 0.156 0.056 0.052 0.3010 0.3265 0.8960 21 O(17) Bbb -0.0018 0.131 0.047 0.044 0.4900 0.7531 -0.4390 Bcc 0.0040 -0.287 -0.103 -0.096 0.8181 -0.5712 -0.0667 Baa -0.0012 -0.666 -0.238 -0.222 0.4818 0.3375 0.8087 22 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.3881 0.7452 -0.5422 Bcc 0.0024 1.305 0.466 0.435 0.7856 -0.5751 -0.2280 --------------------------------------------------------------------------------- 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 --- -1.1296 -0.0013 -0.0011 -0.0011 7.2356 9.4497 Low frequencies --- 48.8037 76.4697 147.0183 Diagonal vibrational polarizability: 58.4280032 16.0909642 17.5382244 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 -- 48.7915 76.4679 147.0158 Red. masses -- 4.1438 4.1261 4.4558 Frc consts -- 0.0058 0.0142 0.0567 IR Inten -- 1.7179 2.2498 0.0331 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.04 0.06 0.02 -0.04 -0.05 0.31 0.17 2 6 0.02 -0.08 0.02 0.07 0.02 -0.02 -0.06 0.17 0.08 3 1 0.03 -0.13 -0.08 0.08 0.00 -0.05 0.04 0.18 0.10 4 1 0.03 -0.17 0.10 0.10 -0.01 0.01 -0.22 0.14 0.07 5 6 0.01 0.03 0.04 0.04 0.05 0.02 0.01 0.00 -0.01 6 6 0.01 0.04 0.04 0.03 0.13 0.06 0.04 -0.15 -0.07 7 1 0.02 0.08 0.14 0.01 0.19 0.20 0.08 -0.19 -0.20 8 1 -0.03 0.11 -0.02 0.01 0.26 -0.04 0.04 -0.27 0.03 9 6 0.03 -0.11 0.01 0.08 0.03 -0.01 0.01 -0.05 -0.01 10 1 0.04 -0.32 0.09 0.18 0.13 -0.01 -0.07 -0.05 -0.03 11 6 -0.01 0.03 0.19 0.17 -0.16 -0.14 -0.04 0.05 0.04 12 1 -0.04 0.03 0.42 0.32 -0.12 -0.21 -0.14 0.01 0.00 13 1 0.01 -0.08 0.16 0.20 -0.24 -0.19 -0.08 0.15 0.10 14 1 -0.02 0.26 0.12 0.07 -0.29 -0.14 0.06 0.06 0.07 15 6 0.05 0.08 0.14 0.07 0.03 -0.02 -0.09 -0.03 -0.06 16 1 0.05 0.07 0.13 0.05 -0.06 -0.14 -0.07 0.11 0.08 17 1 0.11 0.04 0.20 0.23 0.07 0.00 -0.33 -0.04 -0.14 18 1 0.03 0.16 0.16 -0.02 0.07 0.07 0.03 -0.17 -0.17 19 8 -0.03 0.09 -0.02 -0.03 -0.01 0.04 0.27 0.03 0.04 20 8 -0.14 0.05 -0.12 -0.32 -0.03 0.03 -0.25 -0.05 -0.09 21 8 0.06 -0.14 -0.27 -0.08 -0.02 0.04 0.11 0.00 0.05 22 1 0.08 0.05 -0.34 -0.17 -0.13 0.03 0.20 0.02 0.09 4 5 6 A A A Frequencies -- 178.1816 216.6088 243.3913 Red. masses -- 3.1361 1.0602 1.1146 Frc consts -- 0.0587 0.0293 0.0389 IR Inten -- 2.4242 0.1454 71.7929 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 0.28 -0.06 0.48 0.09 0.00 -0.07 -0.04 2 6 -0.11 -0.06 0.11 0.01 0.02 -0.01 -0.01 0.01 -0.01 3 1 -0.15 -0.11 0.01 0.31 -0.12 -0.36 -0.05 0.04 0.06 4 1 -0.25 -0.16 0.16 -0.24 -0.33 0.24 0.05 0.09 -0.06 5 6 0.03 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.00 6 6 -0.02 0.06 -0.12 0.00 -0.01 0.02 -0.01 -0.02 -0.01 7 1 -0.05 0.07 -0.09 0.01 -0.01 0.02 0.01 -0.03 -0.04 8 1 0.00 0.08 -0.13 -0.01 -0.01 0.01 -0.02 -0.06 0.01 9 6 -0.09 0.03 -0.04 0.01 -0.01 0.01 0.00 -0.02 -0.01 10 1 -0.18 0.05 -0.07 0.01 -0.01 0.01 -0.01 -0.01 -0.02 11 6 0.04 -0.03 0.13 -0.03 0.02 -0.02 0.00 -0.03 -0.01 12 1 0.08 -0.02 0.00 -0.04 0.01 0.02 -0.05 -0.06 -0.22 13 1 -0.10 -0.02 0.32 0.01 0.01 -0.07 -0.07 0.13 0.10 14 1 0.25 -0.10 0.21 -0.07 0.04 -0.04 0.14 -0.17 0.07 15 6 0.17 0.00 -0.05 -0.02 -0.01 -0.01 0.01 0.02 0.01 16 1 0.16 -0.17 -0.18 -0.08 -0.15 -0.26 -0.01 -0.05 -0.08 17 1 0.40 0.06 -0.01 0.28 0.04 0.06 0.15 0.04 0.06 18 1 0.05 0.11 0.05 -0.22 0.09 0.17 -0.08 0.09 0.09 19 8 0.14 0.01 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 20 8 0.03 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.02 0.04 21 8 -0.20 0.00 0.02 0.03 0.00 0.00 0.02 -0.02 -0.02 22 1 0.00 0.03 0.11 0.04 0.01 0.01 0.77 0.33 0.24 7 8 9 A A A Frequencies -- 250.9093 262.3176 281.1511 Red. masses -- 1.1692 1.0836 3.4208 Frc consts -- 0.0434 0.0439 0.1593 IR Inten -- 0.1734 29.9070 3.2931 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.20 -0.05 -0.02 0.10 0.09 0.09 -0.05 -0.31 2 6 0.00 0.04 0.01 -0.02 -0.03 0.02 0.17 -0.04 -0.14 3 1 -0.14 0.13 0.23 0.03 -0.08 -0.10 0.23 -0.06 -0.19 4 1 0.12 0.25 -0.14 -0.11 -0.14 0.10 0.32 -0.05 -0.09 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.02 -0.03 6 6 0.00 -0.02 0.01 0.00 0.03 0.01 0.01 -0.03 -0.09 7 1 0.02 -0.03 -0.01 0.00 0.04 0.04 -0.04 -0.06 -0.14 8 1 0.01 -0.05 0.03 0.02 0.06 0.00 0.04 -0.08 -0.04 9 6 -0.01 -0.02 0.02 0.00 0.01 0.02 -0.06 0.03 -0.06 10 1 0.00 -0.02 0.02 0.01 0.03 0.01 -0.11 0.05 -0.08 11 6 -0.06 0.00 -0.03 0.01 -0.02 -0.01 -0.05 0.04 0.00 12 1 0.00 0.04 0.29 0.16 0.04 0.33 -0.03 0.06 0.18 13 1 0.09 -0.20 -0.24 0.15 -0.31 -0.21 -0.01 -0.07 -0.07 14 1 -0.33 0.22 -0.17 -0.26 0.20 -0.15 -0.13 0.20 -0.07 15 6 0.04 -0.01 -0.01 0.01 -0.01 -0.03 -0.08 0.06 0.15 16 1 -0.02 -0.21 -0.28 0.06 0.11 0.19 -0.13 0.26 0.15 17 1 0.39 0.06 0.06 -0.26 -0.03 -0.12 -0.13 -0.10 0.31 18 1 -0.18 0.12 0.18 0.19 -0.13 -0.20 -0.14 0.14 0.20 19 8 0.03 0.02 0.00 -0.01 0.00 -0.01 0.17 -0.03 0.02 20 8 0.00 0.00 -0.04 0.01 0.00 -0.02 -0.03 -0.02 0.14 21 8 0.00 -0.02 0.03 -0.03 0.00 0.02 -0.17 0.00 -0.03 22 1 0.03 -0.01 0.04 0.43 0.19 0.18 0.10 0.08 0.08 10 11 12 A A A Frequencies -- 311.1128 326.1724 363.5153 Red. masses -- 3.4270 2.3363 2.7353 Frc consts -- 0.1954 0.1464 0.2130 IR Inten -- 9.7777 0.6174 3.4505 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.04 -0.04 -0.11 0.09 -0.03 0.45 0.01 2 6 0.09 0.03 0.05 -0.09 -0.03 0.03 0.03 0.22 0.02 3 1 0.13 0.06 0.12 -0.18 0.00 0.11 0.30 0.30 0.16 4 1 0.14 0.09 0.01 -0.11 0.04 -0.03 -0.17 0.28 -0.08 5 6 0.02 -0.07 0.11 -0.03 -0.03 -0.02 0.02 -0.05 0.01 6 6 -0.03 0.10 0.13 0.01 -0.02 -0.06 0.00 -0.04 -0.03 7 1 -0.17 0.15 0.31 -0.03 -0.06 -0.13 -0.02 -0.07 -0.11 8 1 0.02 0.27 0.03 0.01 -0.09 -0.01 -0.01 -0.11 0.02 9 6 0.00 0.08 0.05 0.05 0.07 -0.07 -0.02 0.02 -0.04 10 1 0.10 0.06 0.09 0.03 0.09 -0.08 -0.04 0.04 -0.05 11 6 0.01 0.03 -0.03 0.20 0.01 0.06 0.02 0.01 0.01 12 1 -0.01 0.01 -0.24 0.41 0.09 0.27 0.06 0.02 0.07 13 1 -0.02 0.18 0.02 0.16 -0.30 0.09 0.00 -0.06 0.03 14 1 0.07 -0.15 0.04 0.18 0.15 0.02 0.03 0.05 0.00 15 6 -0.14 -0.14 0.00 -0.16 -0.01 0.05 0.12 0.01 0.13 16 1 -0.22 -0.10 -0.18 -0.26 0.01 -0.18 0.18 0.05 0.32 17 1 -0.10 -0.08 -0.05 0.03 -0.05 0.18 0.05 -0.10 0.22 18 1 -0.25 -0.28 0.10 -0.36 0.07 0.23 0.23 0.17 0.04 19 8 0.08 0.00 0.05 -0.03 -0.04 -0.02 -0.12 -0.10 -0.02 20 8 0.07 -0.08 -0.20 0.00 -0.03 0.01 0.02 -0.11 -0.08 21 8 -0.11 0.02 -0.10 0.05 0.08 -0.03 -0.06 0.01 -0.02 22 1 0.23 0.26 -0.01 0.00 0.04 -0.04 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 408.1081 449.3299 491.4689 Red. masses -- 2.2207 2.7912 2.0466 Frc consts -- 0.2179 0.3320 0.2913 IR Inten -- 3.1575 14.8229 4.1300 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.00 0.07 0.10 -0.05 0.30 0.03 -0.04 0.16 2 6 -0.11 0.01 -0.04 0.00 -0.02 0.11 -0.05 -0.01 0.02 3 1 -0.17 0.04 0.03 -0.12 0.00 0.15 -0.15 -0.03 0.00 4 1 -0.21 0.05 -0.10 -0.13 0.00 0.06 -0.13 -0.04 0.02 5 6 -0.01 -0.02 -0.12 0.10 0.01 -0.02 0.03 0.04 -0.05 6 6 0.00 0.12 0.02 0.12 0.02 -0.03 0.10 -0.04 0.07 7 1 -0.03 0.26 0.40 0.13 0.03 0.00 0.17 -0.18 -0.32 8 1 0.06 0.48 -0.22 0.09 0.04 -0.05 0.28 -0.36 0.34 9 6 0.01 -0.04 0.05 0.14 -0.04 -0.05 0.01 0.08 0.18 10 1 0.02 -0.06 0.06 0.14 0.00 -0.06 0.07 0.01 0.23 11 6 -0.05 -0.02 -0.02 0.02 0.16 -0.05 -0.02 -0.02 -0.01 12 1 -0.10 -0.04 -0.08 -0.34 0.05 0.03 0.04 -0.01 -0.19 13 1 -0.01 0.07 -0.06 0.05 0.45 -0.07 0.09 0.04 -0.15 14 1 -0.09 -0.08 -0.01 0.08 0.35 -0.08 -0.20 -0.25 0.00 15 6 -0.03 0.08 0.07 -0.05 0.01 -0.02 0.00 0.07 -0.02 16 1 -0.05 0.21 0.12 -0.13 0.15 -0.12 -0.02 0.12 -0.03 17 1 -0.03 -0.10 0.28 -0.10 -0.03 0.01 -0.01 0.02 0.03 18 1 -0.07 0.28 0.11 -0.14 -0.08 0.06 -0.03 0.09 0.00 19 8 0.09 -0.08 -0.07 -0.09 -0.02 -0.05 0.01 -0.04 -0.05 20 8 0.02 -0.08 0.00 -0.01 0.00 0.02 -0.01 -0.03 0.02 21 8 0.08 -0.02 0.05 -0.12 -0.14 0.05 -0.06 0.02 -0.10 22 1 0.04 -0.02 0.03 0.09 -0.22 0.19 -0.09 0.22 -0.19 16 17 18 A A A Frequencies -- 547.5431 562.7924 766.7795 Red. masses -- 3.2702 3.8730 4.7245 Frc consts -- 0.5776 0.7228 1.6366 IR Inten -- 3.0058 3.3400 3.8118 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.11 0.31 0.19 -0.16 0.16 0.10 0.01 0.11 2 6 0.11 0.01 0.13 0.14 -0.02 0.13 0.11 0.00 0.12 3 1 0.15 0.09 0.30 -0.05 -0.09 -0.01 0.13 0.02 0.15 4 1 -0.16 0.09 -0.02 0.28 -0.10 0.24 0.14 0.01 0.13 5 6 0.17 -0.11 -0.06 0.10 0.18 0.07 -0.06 0.06 0.09 6 6 0.06 0.01 -0.08 0.01 0.07 -0.11 -0.16 -0.10 0.20 7 1 -0.05 0.08 0.14 0.13 0.06 -0.19 -0.21 -0.08 0.28 8 1 0.15 0.22 -0.21 -0.15 -0.06 -0.05 -0.28 -0.03 0.12 9 6 -0.10 0.00 0.01 -0.09 -0.04 -0.06 -0.02 -0.01 -0.05 10 1 -0.21 -0.03 -0.01 -0.19 -0.06 -0.08 0.15 0.07 -0.03 11 6 -0.10 -0.10 0.02 -0.11 -0.10 0.03 0.03 0.02 -0.03 12 1 0.05 -0.06 -0.05 -0.04 -0.07 0.02 0.08 0.05 0.09 13 1 -0.08 -0.20 -0.02 -0.13 -0.17 0.04 -0.11 -0.10 0.16 14 1 -0.18 -0.22 0.03 -0.10 -0.12 0.03 0.24 0.15 0.00 15 6 -0.02 -0.13 0.03 -0.06 0.20 -0.08 -0.02 0.11 -0.02 16 1 -0.12 0.05 -0.10 -0.16 0.35 -0.23 0.04 -0.12 -0.03 17 1 -0.08 -0.20 0.07 -0.12 0.20 -0.10 0.04 0.34 -0.25 18 1 -0.13 -0.25 0.13 -0.18 0.02 0.03 0.07 0.01 -0.10 19 8 -0.06 0.06 -0.12 -0.07 -0.10 0.07 0.09 -0.11 -0.35 20 8 -0.04 0.13 0.08 0.03 -0.15 -0.08 -0.01 0.01 0.07 21 8 0.04 0.08 -0.02 0.08 0.04 0.02 -0.01 0.01 0.00 22 1 -0.06 0.11 -0.09 -0.01 -0.02 0.00 0.03 -0.02 0.04 19 20 21 A A A Frequencies -- 830.5896 875.4878 897.2571 Red. masses -- 2.9816 2.5628 1.7497 Frc consts -- 1.2119 1.1574 0.8300 IR Inten -- 4.6016 6.9216 1.7167 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.00 -0.23 0.02 0.05 -0.01 -0.11 -0.04 -0.17 2 6 -0.05 0.04 0.00 0.08 -0.03 0.08 -0.04 0.02 0.03 3 1 0.01 -0.01 -0.12 0.25 0.02 0.17 0.01 -0.03 -0.09 4 1 0.22 0.00 0.11 0.08 0.03 0.02 0.20 -0.02 0.11 5 6 -0.05 0.13 0.11 -0.04 -0.08 -0.05 -0.06 0.03 0.07 6 6 -0.01 0.20 -0.15 -0.14 -0.02 -0.11 0.14 -0.13 -0.08 7 1 0.10 0.08 -0.49 -0.27 -0.01 -0.05 0.11 0.06 0.41 8 1 -0.05 -0.16 0.11 -0.09 0.04 -0.14 0.14 0.30 -0.39 9 6 0.01 0.02 0.05 -0.07 0.04 0.11 0.01 -0.03 0.03 10 1 -0.05 -0.11 0.07 -0.21 -0.16 0.13 -0.23 -0.03 -0.04 11 6 0.01 0.00 0.03 0.11 0.14 0.00 0.02 0.02 0.02 12 1 -0.06 -0.03 -0.09 0.34 0.21 -0.30 0.03 0.02 -0.10 13 1 0.15 0.14 -0.16 0.30 0.11 -0.26 0.14 0.07 -0.14 14 1 -0.19 -0.11 0.00 -0.20 -0.22 0.01 -0.16 -0.12 0.00 15 6 0.00 -0.15 0.13 -0.01 0.07 -0.06 -0.04 0.04 0.04 16 1 -0.02 -0.25 0.03 0.01 0.09 -0.01 0.06 -0.29 0.07 17 1 -0.03 0.01 -0.06 0.02 0.00 0.02 0.07 0.28 -0.18 18 1 -0.01 -0.39 0.13 0.00 0.20 -0.08 0.10 -0.03 -0.09 19 8 0.03 -0.06 -0.13 -0.01 0.02 0.02 -0.01 -0.02 -0.01 20 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.05 -0.07 0.03 0.04 -0.13 0.03 -0.04 0.05 -0.02 22 1 0.01 -0.05 0.00 -0.01 0.03 -0.06 -0.04 0.10 -0.04 22 23 24 A A A Frequencies -- 953.7490 955.5474 996.1115 Red. masses -- 1.5224 1.6994 1.6521 Frc consts -- 0.8159 0.9142 0.9658 IR Inten -- 3.1388 4.3251 4.7403 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.16 0.05 0.15 -0.17 0.16 -0.19 0.10 -0.22 2 6 0.07 0.06 0.09 0.00 0.08 -0.03 -0.02 -0.05 0.07 3 1 -0.10 -0.07 -0.17 -0.39 -0.06 -0.28 0.34 0.02 0.17 4 1 0.33 -0.11 0.32 0.06 -0.12 0.16 0.12 0.08 -0.01 5 6 -0.08 0.00 -0.07 0.04 0.08 -0.01 -0.07 -0.06 -0.01 6 6 -0.01 0.02 -0.02 0.04 -0.04 0.06 0.10 0.07 -0.01 7 1 0.00 0.00 -0.06 0.15 0.01 0.14 0.13 0.03 -0.12 8 1 0.06 0.00 0.01 0.01 0.03 0.00 0.43 0.03 0.10 9 6 0.04 -0.01 0.01 -0.10 0.02 -0.03 -0.02 0.07 -0.02 10 1 0.09 0.04 0.01 -0.14 -0.05 -0.02 0.15 0.11 0.01 11 6 0.01 -0.05 0.01 -0.03 0.11 -0.05 -0.08 0.01 -0.05 12 1 -0.19 -0.10 0.08 0.47 0.27 -0.15 0.18 0.10 0.06 13 1 0.02 0.10 0.00 -0.15 -0.29 0.09 -0.31 -0.29 0.23 14 1 0.00 0.08 -0.03 0.11 -0.12 0.06 0.21 0.03 0.03 15 6 -0.06 -0.07 -0.06 0.01 -0.08 0.02 -0.05 0.04 -0.01 16 1 0.11 -0.14 0.30 0.02 -0.02 0.08 0.03 -0.16 0.07 17 1 0.13 -0.30 0.27 0.02 -0.17 0.12 0.06 0.13 -0.07 18 1 0.06 0.48 -0.15 -0.01 -0.01 0.04 0.07 0.13 -0.11 19 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 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 -0.01 0.03 -0.01 0.01 -0.07 0.01 0.03 -0.08 0.01 22 1 -0.01 0.02 0.00 0.03 -0.05 0.01 0.03 -0.07 0.01 25 26 27 A A A Frequencies -- 1032.4333 1064.9026 1097.9013 Red. masses -- 1.3456 1.5588 2.0531 Frc consts -- 0.8451 1.0415 1.4581 IR Inten -- 0.9997 46.4006 5.4013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.00 -0.41 -0.05 0.08 -0.03 -0.05 -0.12 -0.11 2 6 -0.09 0.01 0.07 0.00 -0.05 0.01 -0.05 0.07 0.00 3 1 0.21 -0.03 -0.07 0.16 0.03 0.15 -0.16 -0.05 -0.24 4 1 0.35 0.04 0.14 -0.06 0.05 -0.09 0.17 -0.06 0.16 5 6 0.01 0.00 0.01 -0.03 0.00 0.01 0.06 -0.06 0.03 6 6 0.00 -0.03 0.02 0.04 0.05 0.06 -0.03 -0.05 -0.01 7 1 0.13 0.01 0.10 0.20 0.02 -0.06 -0.52 -0.10 0.03 8 1 -0.01 0.02 -0.02 -0.10 -0.11 0.14 0.06 0.07 -0.08 9 6 -0.01 -0.04 0.02 0.05 -0.08 -0.09 0.14 0.17 -0.06 10 1 0.00 0.00 0.01 -0.08 -0.34 -0.04 0.24 0.08 0.00 11 6 0.01 0.01 -0.02 -0.03 0.06 0.07 -0.09 -0.03 0.09 12 1 0.03 0.02 0.02 0.20 0.11 -0.23 -0.02 -0.02 -0.07 13 1 -0.02 -0.01 0.02 0.12 -0.09 -0.15 -0.03 -0.14 -0.01 14 1 0.08 0.06 -0.01 -0.28 -0.34 0.10 -0.31 -0.30 0.11 15 6 0.09 -0.02 -0.05 -0.02 -0.01 -0.04 0.02 0.03 -0.01 16 1 -0.09 0.47 -0.18 0.03 0.01 0.08 -0.03 0.13 -0.09 17 1 -0.14 -0.30 0.17 0.02 -0.11 0.09 -0.02 0.03 -0.03 18 1 -0.17 -0.06 0.18 -0.01 0.18 -0.04 -0.01 -0.03 0.02 19 8 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 0.00 -0.03 0.08 -0.02 0.01 -0.05 -0.01 22 1 -0.02 0.07 -0.02 0.11 -0.42 0.25 0.08 -0.31 0.13 28 29 30 A A A Frequencies -- 1149.6898 1173.8057 1230.3373 Red. masses -- 1.8539 2.1156 2.3826 Frc consts -- 1.4438 1.7174 2.1249 IR Inten -- 87.1048 16.5983 17.6205 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.13 0.00 0.06 0.08 0.10 -0.19 0.01 -0.25 2 6 0.00 -0.07 -0.03 0.04 -0.04 -0.02 -0.08 0.00 -0.03 3 1 0.09 0.04 0.19 0.04 0.04 0.15 -0.07 -0.04 -0.14 4 1 -0.20 0.07 -0.20 -0.14 0.03 -0.12 -0.04 0.05 -0.07 5 6 -0.01 0.07 0.12 -0.04 0.09 0.02 0.23 -0.05 0.16 6 6 0.07 -0.02 0.02 -0.05 -0.05 -0.12 0.02 0.05 -0.03 7 1 0.12 0.03 0.13 0.07 0.04 0.05 -0.47 -0.06 -0.09 8 1 -0.32 -0.01 -0.08 -0.38 0.04 -0.27 -0.10 -0.09 0.05 9 6 -0.01 0.13 -0.06 0.17 -0.04 0.13 -0.02 -0.08 0.06 10 1 -0.24 0.34 -0.20 0.42 0.06 0.18 -0.06 -0.26 0.12 11 6 -0.01 -0.03 0.04 -0.10 0.04 -0.04 0.01 0.01 -0.06 12 1 -0.13 -0.07 -0.01 0.26 0.15 0.05 0.07 0.04 0.05 13 1 0.06 0.08 -0.04 -0.26 -0.31 0.16 -0.07 -0.04 0.05 14 1 -0.17 -0.03 0.00 0.16 -0.13 0.09 0.19 0.10 -0.03 15 6 -0.01 -0.04 -0.09 0.01 -0.03 -0.01 -0.10 0.01 -0.07 16 1 0.04 0.12 0.15 0.02 0.01 0.05 0.08 -0.11 0.27 17 1 0.06 -0.27 0.21 -0.01 -0.12 0.08 0.25 0.03 0.07 18 1 -0.06 0.30 -0.03 -0.04 0.02 0.04 0.09 0.37 -0.22 19 8 0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.02 20 8 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 0.04 0.00 21 8 0.02 -0.09 0.02 -0.04 0.03 0.00 -0.01 0.03 0.00 22 1 -0.07 0.27 -0.17 -0.02 0.11 -0.02 -0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1241.5738 1281.3765 1304.0138 Red. masses -- 1.7156 4.3578 3.1813 Frc consts -- 1.5582 4.2157 3.1872 IR Inten -- 8.1550 3.6283 12.7821 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.06 0.17 -0.10 0.17 -0.05 0.16 -0.13 0.11 2 6 0.04 -0.01 -0.05 -0.01 -0.07 0.00 0.05 0.06 -0.05 3 1 -0.12 0.04 0.09 0.09 0.01 0.11 -0.30 0.03 -0.06 4 1 -0.16 -0.04 -0.06 -0.07 0.11 -0.17 -0.19 -0.18 0.11 5 6 -0.10 0.04 0.12 0.06 0.18 0.03 -0.14 -0.19 0.19 6 6 0.00 -0.03 -0.05 -0.03 -0.08 -0.02 0.08 0.09 -0.03 7 1 -0.20 -0.03 0.03 -0.11 -0.03 0.11 -0.14 0.00 -0.15 8 1 0.63 0.16 -0.03 0.29 0.14 -0.08 0.12 -0.06 0.07 9 6 -0.06 0.02 0.02 -0.08 0.08 0.02 0.06 -0.11 -0.02 10 1 0.12 -0.24 0.16 0.16 -0.20 0.20 -0.16 0.05 -0.14 11 6 0.03 -0.02 -0.02 0.04 -0.03 -0.01 -0.04 0.03 0.00 12 1 -0.06 -0.04 0.05 -0.10 -0.07 0.06 0.11 0.07 -0.05 13 1 0.01 0.07 0.02 0.01 0.11 0.03 -0.01 -0.12 -0.03 14 1 0.07 0.10 -0.04 0.01 0.10 -0.05 0.06 -0.06 0.04 15 6 0.05 -0.01 -0.04 -0.02 -0.06 -0.04 0.06 0.03 -0.06 16 1 -0.01 0.22 -0.02 0.07 -0.07 0.18 -0.03 0.32 -0.10 17 1 -0.07 -0.13 0.06 0.09 -0.22 0.18 -0.14 -0.02 -0.07 18 1 -0.12 0.06 0.11 -0.03 0.03 -0.01 -0.13 0.16 0.11 19 8 0.01 -0.09 0.02 -0.03 0.28 -0.08 0.00 0.14 -0.08 20 8 -0.01 0.08 -0.02 0.02 -0.28 0.08 0.01 -0.11 0.05 21 8 0.01 0.02 -0.02 0.01 0.01 -0.03 -0.01 0.00 0.03 22 1 0.09 -0.33 0.16 0.11 -0.42 0.20 -0.12 0.43 -0.19 34 35 36 A A A Frequencies -- 1337.8201 1361.9451 1410.3680 Red. masses -- 1.4200 1.3533 1.3069 Frc consts -- 1.4974 1.4790 1.5316 IR Inten -- 5.9830 7.5464 22.5851 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.05 -0.01 0.02 -0.13 -0.06 0.18 -0.06 0.43 2 6 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.09 0.01 -0.10 3 1 0.01 -0.01 0.00 -0.09 -0.01 -0.08 0.32 0.22 0.34 4 1 0.01 0.04 -0.05 -0.11 -0.07 0.04 0.43 -0.24 0.27 5 6 0.06 0.04 0.02 0.02 -0.11 0.07 0.03 -0.03 0.03 6 6 -0.08 -0.01 -0.01 -0.03 0.00 -0.05 -0.02 0.00 -0.01 7 1 0.06 -0.01 -0.04 0.66 0.15 0.10 0.09 0.03 0.01 8 1 0.46 0.10 0.04 -0.23 -0.06 -0.05 0.02 -0.01 0.01 9 6 -0.03 -0.10 -0.08 -0.08 0.05 0.02 0.01 0.01 0.01 10 1 0.55 0.37 -0.07 0.39 0.14 0.14 -0.03 0.02 -0.01 11 6 -0.01 0.03 0.08 0.01 -0.02 0.01 -0.03 -0.02 0.01 12 1 0.08 0.05 -0.21 0.03 0.00 0.01 0.13 0.03 -0.01 13 1 0.17 -0.02 -0.17 0.03 0.14 0.00 0.04 0.10 -0.07 14 1 -0.10 -0.06 0.06 -0.05 0.05 -0.02 0.08 0.08 0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 -0.03 16 1 0.02 -0.03 0.07 -0.05 0.12 -0.04 0.07 -0.13 0.06 17 1 0.06 0.01 0.01 0.05 0.11 -0.09 0.04 -0.12 0.17 18 1 0.02 0.03 -0.03 0.05 0.16 -0.06 -0.02 -0.19 -0.02 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 22 1 -0.09 0.32 -0.15 0.08 -0.28 0.12 0.01 -0.03 0.01 37 38 39 A A A Frequencies -- 1413.7457 1415.4544 1429.3710 Red. masses -- 1.2294 1.4885 1.2435 Frc consts -- 1.4478 1.7571 1.4968 IR Inten -- 3.3799 14.7979 54.1272 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.03 -0.09 0.00 -0.01 -0.02 0.00 0.00 -0.01 2 6 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 3 1 -0.07 -0.05 -0.08 0.00 0.01 0.03 -0.02 -0.01 -0.02 4 1 -0.09 0.07 -0.07 -0.01 -0.02 0.02 -0.02 0.01 -0.01 5 6 -0.01 0.01 -0.01 -0.05 -0.01 -0.02 0.00 -0.01 0.01 6 6 0.01 0.01 0.00 0.15 0.02 -0.01 0.00 0.02 -0.02 7 1 -0.14 0.00 0.05 -0.41 -0.04 0.06 -0.11 0.05 0.11 8 1 -0.01 -0.07 0.05 -0.42 -0.15 -0.03 0.06 -0.13 0.11 9 6 0.02 -0.01 0.03 -0.11 -0.02 -0.02 -0.02 -0.07 0.07 10 1 -0.14 0.28 -0.12 0.56 -0.03 0.19 -0.16 0.68 -0.22 11 6 -0.10 -0.07 0.04 0.02 0.00 0.02 0.04 0.05 -0.02 12 1 0.50 0.13 -0.11 0.00 -0.01 -0.15 -0.19 -0.02 0.14 13 1 0.19 0.36 -0.30 0.04 0.01 0.00 -0.05 -0.14 0.08 14 1 0.32 0.34 0.03 -0.09 0.10 -0.04 -0.10 -0.25 0.04 15 6 0.01 0.00 0.00 0.02 0.05 -0.01 0.00 0.04 -0.02 16 1 0.00 -0.03 -0.02 0.07 -0.23 -0.04 0.06 -0.16 0.01 17 1 -0.04 -0.02 0.00 -0.15 -0.18 0.16 -0.06 -0.12 0.12 18 1 -0.01 0.00 0.02 -0.06 -0.19 0.05 -0.03 -0.11 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 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 -0.05 22 1 0.04 -0.19 0.07 0.00 0.02 0.00 0.09 -0.35 0.14 40 41 42 A A A Frequencies -- 1436.7674 1468.2648 1484.0863 Red. masses -- 1.3052 1.0944 1.0647 Frc consts -- 1.5874 1.3901 1.3817 IR Inten -- 1.5313 4.4130 1.9534 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.08 0.21 0.04 0.06 0.15 -0.07 -0.06 -0.24 2 6 -0.04 -0.01 -0.03 -0.02 -0.01 0.00 0.03 0.01 -0.01 3 1 0.12 0.07 0.14 0.05 -0.06 -0.13 -0.09 0.12 0.28 4 1 0.25 -0.03 0.07 0.12 0.15 -0.11 -0.18 -0.27 0.20 5 6 -0.01 0.03 -0.03 0.01 0.00 0.00 -0.02 0.02 -0.03 6 6 0.06 0.01 0.01 -0.02 0.01 -0.07 0.01 0.00 -0.02 7 1 -0.28 -0.06 -0.04 -0.03 0.25 0.59 -0.11 0.07 0.21 8 1 -0.15 -0.01 -0.03 0.12 -0.49 0.35 0.03 -0.18 0.13 9 6 -0.04 -0.03 0.02 0.02 0.02 -0.02 0.01 -0.01 0.00 10 1 0.09 0.21 -0.02 -0.01 -0.14 0.02 -0.01 0.01 -0.01 11 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 1 -0.02 0.00 -0.02 0.01 0.00 -0.06 -0.01 -0.01 -0.09 13 1 0.01 -0.02 0.00 -0.05 -0.01 0.07 -0.01 -0.05 0.02 14 1 -0.02 -0.01 0.00 -0.08 0.05 -0.04 -0.03 0.06 -0.02 15 6 0.01 -0.11 0.04 0.01 -0.01 0.01 -0.04 -0.02 0.01 16 1 -0.14 0.38 -0.03 -0.02 -0.05 -0.07 -0.11 0.35 0.01 17 1 0.01 0.32 -0.41 -0.13 0.01 -0.07 0.48 0.06 0.13 18 1 0.01 0.45 0.04 0.00 0.14 0.02 0.22 -0.28 -0.21 19 8 0.00 0.01 0.01 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.03 -0.11 0.05 -0.04 0.09 -0.05 -0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1493.2170 1498.9327 1500.1531 Red. masses -- 1.0468 1.0630 1.0679 Frc consts -- 1.3751 1.4072 1.4160 IR Inten -- 2.7358 1.8811 2.7527 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.49 0.05 0.04 -0.04 0.06 0.08 0.19 0.30 2 6 0.01 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.02 3 1 -0.40 0.00 0.10 0.07 -0.04 -0.09 -0.02 -0.16 -0.33 4 1 0.29 0.04 0.00 0.01 0.08 -0.06 0.25 0.35 -0.25 5 6 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.04 -0.03 0.01 6 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 7 1 0.04 -0.02 -0.05 -0.03 0.03 0.10 0.02 -0.02 -0.08 8 1 -0.02 0.04 -0.03 -0.04 -0.08 0.04 -0.05 0.04 -0.05 9 6 0.00 0.00 0.00 -0.03 0.02 -0.03 0.00 -0.01 0.01 10 1 0.01 -0.01 0.01 0.11 -0.08 0.05 0.01 0.05 -0.01 11 6 0.00 0.00 -0.01 -0.03 0.02 -0.02 0.01 -0.01 0.00 12 1 0.01 0.01 0.09 -0.09 0.01 0.51 0.04 0.00 -0.11 13 1 0.02 0.04 -0.03 0.23 0.09 -0.34 -0.07 0.00 0.10 14 1 0.03 -0.07 0.03 0.38 -0.46 0.24 -0.12 0.10 -0.06 15 6 -0.01 0.01 0.03 -0.01 0.00 0.00 -0.02 0.01 -0.02 16 1 -0.17 -0.06 -0.43 0.00 0.11 0.07 0.01 0.28 0.21 17 1 -0.07 -0.15 0.16 0.14 0.03 0.02 0.41 0.07 0.09 18 1 0.33 0.08 -0.28 0.00 -0.10 -0.01 0.00 -0.33 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.01 0.05 -0.02 0.00 -0.03 0.01 46 47 48 A A A Frequencies -- 1503.8786 1519.5118 3035.1179 Red. masses -- 1.0480 1.0588 1.0419 Frc consts -- 1.3965 1.4404 5.6551 IR Inten -- 11.9312 11.2102 16.0660 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 -0.04 0.14 -0.42 0.12 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 3 1 -0.02 0.02 0.05 0.43 -0.06 -0.22 0.00 0.00 0.00 4 1 -0.02 -0.04 0.03 -0.18 0.11 -0.12 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 -0.02 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.06 -0.01 -0.01 -0.07 -0.04 -0.07 -0.01 0.05 -0.02 8 1 0.04 0.00 0.01 0.03 0.06 -0.04 0.02 -0.05 -0.06 9 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.07 0.02 -0.02 -0.01 0.03 -0.01 0.02 -0.02 -0.06 11 6 0.01 -0.03 -0.04 0.00 0.00 0.00 0.03 0.01 -0.04 12 1 0.38 0.12 0.39 0.04 0.01 0.00 0.14 -0.40 0.01 13 1 -0.21 0.55 0.31 -0.03 0.03 0.05 -0.31 0.02 -0.25 14 1 -0.39 -0.23 -0.08 -0.05 0.01 -0.02 -0.21 0.22 0.74 15 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 16 1 0.02 0.01 0.05 -0.19 0.03 -0.41 0.00 0.00 0.00 17 1 0.01 0.02 -0.02 0.00 -0.13 0.16 0.00 0.00 0.00 18 1 -0.03 -0.01 0.03 0.35 0.07 -0.29 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3046.8365 3059.9815 3067.1718 Red. masses -- 1.0652 1.0358 1.0374 Frc consts -- 5.8260 5.7142 5.7502 IR Inten -- 14.9241 12.1869 16.8779 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.02 0.04 0.51 0.13 -0.25 0.13 0.03 -0.06 2 6 0.00 0.00 0.01 -0.04 0.00 -0.03 -0.01 0.00 -0.01 3 1 0.00 0.06 -0.03 0.02 -0.45 0.19 0.01 -0.12 0.05 4 1 0.02 -0.07 -0.07 -0.11 0.38 0.41 -0.03 0.09 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.06 -0.38 0.13 0.01 -0.05 0.02 0.00 -0.02 0.01 8 1 -0.18 0.52 0.69 -0.02 0.06 0.08 -0.01 0.04 0.05 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.05 -0.15 0.01 -0.01 -0.02 0.01 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.02 0.07 0.00 0.00 0.01 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.02 16 1 -0.03 -0.01 0.01 -0.16 -0.04 0.06 0.60 0.14 -0.24 17 1 0.01 -0.02 -0.02 0.04 -0.10 -0.10 -0.15 0.39 0.37 18 1 0.01 0.00 0.01 0.07 0.00 0.08 -0.29 -0.01 -0.32 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3085.3464 3106.5177 3117.0099 Red. masses -- 1.0840 1.0972 1.0957 Frc consts -- 6.0797 6.2387 6.2724 IR Inten -- 8.0453 3.0059 32.2932 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 -0.02 0.01 4 1 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.02 -0.08 0.00 0.01 -0.03 0.00 7 1 0.02 -0.19 0.07 -0.11 0.77 -0.29 -0.04 0.27 -0.11 8 1 -0.01 0.05 0.07 -0.07 0.21 0.30 -0.03 0.10 0.14 9 6 0.02 -0.02 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.03 10 1 -0.25 0.28 0.83 0.00 0.01 0.02 -0.10 0.11 0.32 11 6 0.01 0.02 0.02 0.00 0.03 0.02 0.00 -0.05 -0.06 12 1 0.08 -0.22 0.01 0.09 -0.27 0.02 -0.18 0.52 -0.03 13 1 -0.17 0.02 -0.13 -0.10 0.01 -0.07 0.35 -0.03 0.25 14 1 0.03 -0.03 -0.11 0.06 -0.06 -0.20 -0.14 0.13 0.47 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 17 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 18 1 -0.01 0.00 -0.01 0.00 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3136.4362 3141.3101 3142.7476 Red. masses -- 1.1028 1.1030 1.1021 Frc consts -- 6.3915 6.4126 6.4132 IR Inten -- 3.1383 16.6803 33.9586 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.15 -0.25 -0.02 0.00 0.01 0.27 0.07 -0.13 2 6 -0.05 0.02 0.06 0.00 0.00 0.00 -0.03 0.01 0.03 3 1 -0.01 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.02 0.02 4 1 0.11 -0.43 -0.46 -0.01 0.03 0.03 0.06 -0.23 -0.25 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 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.01 0.01 -0.06 0.02 0.00 -0.03 0.01 8 1 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.19 -0.59 0.02 0.02 -0.06 0.00 13 1 0.00 0.00 0.00 0.61 -0.03 0.46 0.04 0.00 0.03 14 1 0.00 0.00 0.00 -0.03 0.03 0.05 0.00 0.00 0.00 15 6 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.06 0.03 0.05 16 1 -0.28 -0.07 0.11 -0.04 -0.01 0.02 0.53 0.14 -0.21 17 1 -0.09 0.24 0.23 -0.01 0.03 0.03 0.17 -0.46 -0.43 18 1 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.07 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 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 -- 3150.0875 3165.3850 3877.3313 Red. masses -- 1.1028 1.1011 1.0661 Frc consts -- 6.4473 6.5005 9.4433 IR Inten -- 11.3380 9.0427 20.9794 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.08 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.78 -0.34 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.07 0.20 0.24 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.06 -0.02 -0.06 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.24 0.06 -0.11 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 -0.11 0.24 0.22 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.60 0.00 0.66 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 0.03 -0.02 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.33 0.84 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 798.843921592.638901900.22692 X 0.99780 0.06584 0.00775 Y -0.06553 0.99723 -0.03504 Z -0.01003 0.03446 0.99936 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10842 0.05438 0.04558 Rotational constants (GHZ): 2.25919 1.13318 0.94975 Zero-point vibrational energy 498969.8 (Joules/Mol) 119.25663 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.20 110.02 211.52 256.36 311.65 (Kelvin) 350.19 361.00 377.42 404.51 447.62 469.29 523.02 587.18 646.48 707.11 787.79 809.73 1103.22 1195.03 1259.63 1290.95 1372.23 1374.82 1433.18 1485.44 1532.16 1579.63 1654.15 1688.84 1770.18 1786.35 1843.61 1876.18 1924.82 1959.53 2029.20 2034.06 2036.52 2056.54 2067.19 2112.50 2135.27 2148.40 2156.63 2158.38 2163.74 2186.24 4366.85 4383.71 4402.63 4412.97 4439.12 4469.58 4484.68 4512.63 4519.64 4521.71 4532.27 4554.28 5578.61 Zero-point correction= 0.190048 (Hartree/Particle) Thermal correction to Energy= 0.201146 Thermal correction to Enthalpy= 0.202090 Thermal correction to Gibbs Free Energy= 0.153298 Sum of electronic and zero-point Energies= -461.860171 Sum of electronic and thermal Energies= -461.849073 Sum of electronic and thermal Enthalpies= -461.848128 Sum of electronic and thermal Free Energies= -461.896921 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.221 40.578 102.692 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.271 Vibrational 124.443 34.616 31.473 Vibration 1 0.595 1.978 4.866 Vibration 2 0.599 1.965 3.980 Vibration 3 0.617 1.906 2.711 Vibration 4 0.629 1.869 2.347 Vibration 5 0.645 1.816 1.987 Vibration 6 0.659 1.774 1.778 Vibration 7 0.663 1.761 1.724 Vibration 8 0.670 1.742 1.646 Vibration 9 0.681 1.709 1.527 Vibration 10 0.700 1.653 1.356 Vibration 11 0.710 1.623 1.279 Vibration 12 0.737 1.547 1.107 Vibration 13 0.773 1.453 0.933 Vibration 14 0.808 1.362 0.798 Vibration 15 0.847 1.269 0.680 Vibration 16 0.903 1.145 0.549 Vibration 17 0.919 1.112 0.518 Q Log10(Q) Ln(Q) Total Bot 0.307712D-70 -70.511855 -162.359547 Total V=0 0.801235D+17 16.903760 38.922346 Vib (Bot) 0.458057D-84 -84.339080 -194.197909 Vib (Bot) 1 0.423736D+01 0.627095 1.443940 Vib (Bot) 2 0.269465D+01 0.430502 0.991267 Vib (Bot) 3 0.138041D+01 0.140008 0.322380 Vib (Bot) 4 0.112793D+01 0.052282 0.120383 Vib (Bot) 5 0.914473D+00 -0.038829 -0.089407 Vib (Bot) 6 0.804368D+00 -0.094545 -0.217699 Vib (Bot) 7 0.777522D+00 -0.109287 -0.251643 Vib (Bot) 8 0.739598D+00 -0.131004 -0.301649 Vib (Bot) 9 0.683422D+00 -0.165311 -0.380643 Vib (Bot) 10 0.607403D+00 -0.216523 -0.498564 Vib (Bot) 11 0.574188D+00 -0.240946 -0.554799 Vib (Bot) 12 0.503033D+00 -0.298403 -0.687099 Vib (Bot) 13 0.434131D+00 -0.362379 -0.834410 Vib (Bot) 14 0.381859D+00 -0.418097 -0.962705 Vib (Bot) 15 0.336936D+00 -0.472453 -1.087864 Vib (Bot) 16 0.287288D+00 -0.541683 -1.247271 Vib (Bot) 17 0.275411D+00 -0.560018 -1.289489 Vib (V=0) 0.119271D+04 3.076535 7.083984 Vib (V=0) 1 0.476675D+01 0.678223 1.561666 Vib (V=0) 2 0.324064D+01 0.510631 1.175771 Vib (V=0) 3 0.196817D+01 0.294063 0.677105 Vib (V=0) 4 0.173378D+01 0.238995 0.550307 Vib (V=0) 5 0.154224D+01 0.188152 0.433235 Vib (V=0) 6 0.144710D+01 0.160500 0.369565 Vib (V=0) 7 0.142441D+01 0.153636 0.353760 Vib (V=0) 8 0.139275D+01 0.143874 0.331281 Vib (V=0) 9 0.134680D+01 0.129302 0.297729 Vib (V=0) 10 0.128673D+01 0.109486 0.252101 Vib (V=0) 11 0.126137D+01 0.100844 0.232202 Vib (V=0) 12 0.120925D+01 0.082518 0.190004 Vib (V=0) 13 0.116217D+01 0.065270 0.150289 Vib (V=0) 14 0.112914D+01 0.052747 0.121456 Vib (V=0) 15 0.110293D+01 0.042548 0.097971 Vib (V=0) 16 0.107666D+01 0.032078 0.073862 Vib (V=0) 17 0.107083D+01 0.029722 0.068438 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.556594D+06 5.745539 13.229592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006145 0.000002577 -0.000001613 2 6 -0.000002312 0.000006380 -0.000005986 3 1 -0.000001505 -0.000011205 0.000003169 4 1 0.000000448 0.000002537 0.000011810 5 6 -0.000021130 0.000030398 0.000022814 6 6 0.000000736 0.000004422 -0.000003312 7 1 0.000000051 -0.000006063 0.000006013 8 1 -0.000003280 0.000004097 0.000011300 9 6 0.000000550 0.000004256 -0.000014580 10 1 0.000004720 -0.000003678 -0.000010907 11 6 0.000004743 0.000002903 0.000002268 12 1 0.000004032 -0.000007161 0.000000758 13 1 -0.000004113 0.000002440 -0.000006076 14 1 -0.000005405 0.000000708 0.000009264 15 6 -0.000005194 -0.000017531 -0.000004800 16 1 0.000008377 0.000000098 -0.000004009 17 1 0.000001621 0.000006036 0.000008685 18 1 -0.000002190 0.000002563 -0.000004836 19 8 0.000014417 -0.000057941 -0.000017056 20 8 -0.000002598 0.000037008 -0.000008471 21 8 0.000010246 -0.000014143 -0.000015584 22 1 -0.000008358 0.000011300 0.000021151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057941 RMS 0.000012503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038359 RMS 0.000006918 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 --- 0.00172 0.00222 0.00257 0.00310 0.00330 Eigenvalues --- 0.00349 0.00745 0.03384 0.03656 0.03766 Eigenvalues --- 0.04153 0.04324 0.04453 0.04499 0.04512 Eigenvalues --- 0.04592 0.04626 0.05638 0.06594 0.07259 Eigenvalues --- 0.07415 0.07763 0.10860 0.12318 0.12349 Eigenvalues --- 0.12714 0.13079 0.13235 0.13993 0.14196 Eigenvalues --- 0.14652 0.15190 0.16221 0.17770 0.18499 Eigenvalues --- 0.19231 0.20500 0.21318 0.24445 0.27107 Eigenvalues --- 0.29265 0.29760 0.31433 0.33005 0.33214 Eigenvalues --- 0.33504 0.33841 0.34124 0.34249 0.34357 Eigenvalues --- 0.34387 0.34526 0.34708 0.34751 0.35001 Eigenvalues --- 0.36417 0.37076 0.37912 0.53495 0.54121 Angle between quadratic step and forces= 79.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043702 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 0.00001 0.00000 0.00002 0.00002 2.05890 R2 2.05671 0.00001 0.00000 0.00004 0.00004 2.05674 R3 2.05935 0.00001 0.00000 0.00003 0.00003 2.05938 R4 2.87137 0.00001 0.00000 0.00001 0.00001 2.87138 R5 2.88637 0.00000 0.00000 -0.00003 -0.00003 2.88634 R6 2.86656 -0.00001 0.00000 -0.00005 -0.00005 2.86651 R7 2.80520 0.00004 0.00000 0.00024 0.00024 2.80544 R8 2.06112 0.00001 0.00000 0.00002 0.00002 2.06114 R9 2.06727 0.00001 0.00000 0.00004 0.00004 2.06731 R10 2.89045 0.00000 0.00000 0.00002 0.00002 2.89047 R11 2.06134 0.00001 0.00000 0.00003 0.00003 2.06137 R12 2.87315 0.00000 0.00000 0.00002 0.00002 2.87317 R13 2.68862 0.00000 0.00000 -0.00002 -0.00002 2.68860 R14 2.05935 0.00001 0.00000 0.00003 0.00003 2.05937 R15 2.05763 0.00001 0.00000 0.00002 0.00002 2.05765 R16 2.06699 0.00001 0.00000 0.00003 0.00003 2.06702 R17 2.05919 0.00001 0.00000 0.00003 0.00003 2.05921 R18 2.05784 0.00001 0.00000 0.00004 0.00004 2.05788 R19 2.05363 0.00001 0.00000 0.00001 0.00001 2.05364 R20 2.45169 -0.00004 0.00000 -0.00010 -0.00010 2.45159 R21 1.81139 0.00003 0.00000 0.00005 0.00005 1.81144 A1 1.90012 0.00000 0.00000 0.00001 0.00001 1.90012 A2 1.89221 0.00000 0.00000 0.00001 0.00001 1.89223 A3 1.92880 0.00000 0.00000 0.00004 0.00004 1.92884 A4 1.89803 0.00000 0.00000 -0.00004 -0.00004 1.89800 A5 1.93343 -0.00001 0.00000 -0.00011 -0.00011 1.93332 A6 1.91050 0.00001 0.00000 0.00009 0.00009 1.91059 A7 1.93442 0.00000 0.00000 0.00001 0.00001 1.93443 A8 1.95051 0.00000 0.00000 0.00006 0.00006 1.95057 A9 1.88303 0.00000 0.00000 -0.00011 -0.00011 1.88292 A10 2.00383 0.00000 0.00000 0.00008 0.00008 2.00391 A11 1.88792 0.00000 0.00000 -0.00002 -0.00002 1.88790 A12 1.79419 0.00000 0.00000 -0.00004 -0.00004 1.79415 A13 1.86801 0.00000 0.00000 0.00002 0.00002 1.86804 A14 1.88541 0.00000 0.00000 0.00003 0.00003 1.88544 A15 2.03804 -0.00001 0.00000 -0.00003 -0.00003 2.03801 A16 1.86191 0.00000 0.00000 -0.00005 -0.00005 1.86186 A17 1.90426 0.00000 0.00000 0.00001 0.00001 1.90427 A18 1.89858 0.00000 0.00000 0.00002 0.00002 1.89860 A19 1.90465 0.00000 0.00000 0.00002 0.00002 1.90468 A20 1.94028 -0.00001 0.00000 -0.00004 -0.00004 1.94024 A21 1.95577 0.00000 0.00000 -0.00001 -0.00001 1.95576 A22 1.90032 0.00000 0.00000 0.00002 0.00002 1.90035 A23 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 A24 1.93481 0.00000 0.00000 0.00001 0.00001 1.93481 A25 1.93581 0.00000 0.00000 -0.00002 -0.00002 1.93579 A26 1.92324 0.00000 0.00000 -0.00003 -0.00003 1.92321 A27 1.93060 0.00001 0.00000 0.00003 0.00003 1.93063 A28 1.89723 0.00000 0.00000 0.00002 0.00002 1.89725 A29 1.88266 0.00000 0.00000 0.00001 0.00001 1.88267 A30 1.89312 0.00000 0.00000 -0.00001 -0.00001 1.89311 A31 1.92021 0.00000 0.00000 -0.00004 -0.00004 1.92017 A32 1.91151 0.00000 0.00000 -0.00004 -0.00004 1.91147 A33 1.94703 0.00001 0.00000 0.00008 0.00008 1.94711 A34 1.89703 0.00000 0.00000 -0.00005 -0.00005 1.89697 A35 1.90702 0.00000 0.00000 0.00001 0.00001 1.90703 A36 1.88000 0.00000 0.00000 0.00005 0.00005 1.88004 A37 1.98127 0.00000 0.00000 0.00000 0.00000 1.98127 A38 1.89232 0.00000 0.00000 0.00002 0.00002 1.89234 D1 3.06245 0.00000 0.00000 0.00066 0.00066 3.06311 D2 -0.96156 0.00000 0.00000 0.00082 0.00082 -0.96074 D3 0.99846 0.00000 0.00000 0.00074 0.00074 0.99920 D4 0.95501 0.00000 0.00000 0.00069 0.00069 0.95570 D5 -3.06900 0.00000 0.00000 0.00086 0.00086 -3.06814 D6 -1.10898 0.00000 0.00000 0.00078 0.00078 -1.10820 D7 -1.13790 0.00000 0.00000 0.00075 0.00075 -1.13715 D8 1.12128 0.00000 0.00000 0.00092 0.00092 1.12220 D9 3.08130 0.00000 0.00000 0.00083 0.00083 3.08213 D10 -0.99799 0.00000 0.00000 0.00045 0.00045 -0.99754 D11 1.00113 0.00000 0.00000 0.00041 0.00041 1.00154 D12 -3.13679 0.00000 0.00000 0.00044 0.00044 -3.13635 D13 3.05475 0.00000 0.00000 0.00029 0.00029 3.05504 D14 -1.22932 0.00000 0.00000 0.00026 0.00026 -1.22906 D15 0.91595 0.00000 0.00000 0.00028 0.00028 0.91623 D16 1.06303 0.00000 0.00000 0.00031 0.00031 1.06334 D17 3.06215 0.00000 0.00000 0.00027 0.00027 3.06242 D18 -1.07577 0.00000 0.00000 0.00030 0.00030 -1.07547 D19 0.91485 0.00000 0.00000 0.00062 0.00062 0.91547 D20 -1.16927 0.00000 0.00000 0.00074 0.00074 -1.16853 D21 3.03424 0.00000 0.00000 0.00066 0.00066 3.03490 D22 3.13714 0.00000 0.00000 0.00076 0.00076 3.13790 D23 1.05302 0.00000 0.00000 0.00087 0.00087 1.05390 D24 -1.02665 0.00000 0.00000 0.00079 0.00079 -1.02586 D25 -1.10026 0.00000 0.00000 0.00075 0.00075 -1.09952 D26 3.09880 0.00000 0.00000 0.00086 0.00086 3.09967 D27 1.01913 0.00000 0.00000 0.00078 0.00078 1.01991 D28 1.06738 0.00000 0.00000 0.00021 0.00021 1.06759 D29 -1.02619 0.00000 0.00000 0.00027 0.00027 -1.02592 D30 3.13058 0.00000 0.00000 0.00021 0.00021 3.13079 D31 0.68214 0.00000 0.00000 -0.00017 -0.00017 0.68197 D32 2.77840 0.00000 0.00000 -0.00015 -0.00015 2.77825 D33 -1.32887 0.00000 0.00000 -0.00018 -0.00018 -1.32905 D34 -1.43773 0.00000 0.00000 -0.00019 -0.00019 -1.43792 D35 0.65852 0.00000 0.00000 -0.00017 -0.00017 0.65835 D36 2.83444 0.00000 0.00000 -0.00020 -0.00020 2.83424 D37 2.82059 0.00000 0.00000 -0.00014 -0.00014 2.82044 D38 -1.36634 0.00000 0.00000 -0.00012 -0.00012 -1.36647 D39 0.80957 0.00000 0.00000 -0.00015 -0.00015 0.80942 D40 -1.08408 0.00000 0.00000 -0.00003 -0.00003 -1.08410 D41 3.09741 0.00000 0.00000 -0.00002 -0.00002 3.09739 D42 1.00420 0.00000 0.00000 -0.00001 -0.00001 1.00419 D43 1.01474 0.00000 0.00000 -0.00001 -0.00001 1.01474 D44 -1.08695 0.00000 0.00000 0.00000 0.00000 -1.08696 D45 3.10302 0.00000 0.00000 0.00001 0.00001 3.10303 D46 3.01143 0.00000 0.00000 0.00001 0.00001 3.01144 D47 0.90973 0.00000 0.00000 0.00002 0.00002 0.90975 D48 -1.18348 0.00000 0.00000 0.00003 0.00003 -1.18345 D49 -1.23522 0.00000 0.00000 0.00099 0.00099 -1.23423 D50 2.98808 0.00000 0.00000 0.00096 0.00096 2.98904 D51 0.94373 0.00000 0.00000 0.00093 0.00093 0.94466 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-2.544172D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE143\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,3.0698819168,0.4923962505,0.7278227269\C,2.1094088 836,0.2519298993,1.1824751096\H,2.16517057,-0.7444854951,1.616732688\H ,1.9157475908,0.9706015714,1.9784580548\C,0.9974577161,0.3283783981,0. 1497636286\C,-0.3343641176,-0.1154164021,0.7516329251\H,-0.1912688299, -1.1272874348,1.1327723424\H,-0.5429062737,0.5197092747,1.6175785938\C ,-1.5499897101,-0.0972726993,-0.176527402\H,-1.2486392036,-0.440874778 6,-1.1669820927\C,-2.6524840836,-1.005183049,0.3448476441\H,-2.3167724 472,-2.0411621697,0.3850935596\H,-3.5257863013,-0.9460595189,-0.302796 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 8 days 14 hours 40 minutes 18.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 12:24:08 2018.