Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496753/Gau-49565.inp" -scrdir="/scratch/9496753/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 49572. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r044-avtz.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; ---- M044 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.07043 -1.76694 -1.35861 6 -2.54465 -0.83793 -1.01843 1 -2.73182 -0.21764 -1.90192 1 -3.50638 -1.09087 -0.56199 6 -1.65361 -0.10735 -0.00232 6 -0.26904 0.17584 -0.63305 1 -0.41286 0.78655 -1.53516 1 0.14666 -0.78152 -0.97577 6 0.744 0.85548 0.29771 1 0.80443 0.31697 1.249 1 0.42581 1.87873 0.53294 6 2.14199 0.95565 -0.29813 1 2.14368 1.41635 -1.29119 1 2.83368 1.48597 0.36139 6 -2.34198 1.16837 0.49238 1 -2.45758 1.88918 -0.32381 1 -1.76873 1.63687 1.29668 1 -3.33367 0.92813 0.88677 8 -1.49777 -0.92396 1.17637 1 -1.13042 -1.78102 0.91866 8 2.72346 -0.36749 -0.54668 8 3.09898 -0.95369 0.57956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5363 estimate D2E/DX2 ! ! R5 R(5,6) 1.5476 estimate D2E/DX2 ! ! R6 R(5,15) 1.5317 estimate D2E/DX2 ! ! R7 R(5,19) 1.4424 estimate D2E/DX2 ! ! R8 R(6,7) 1.0988 estimate D2E/DX2 ! ! R9 R(6,8) 1.0985 estimate D2E/DX2 ! ! R10 R(6,9) 1.5344 estimate D2E/DX2 ! ! R11 R(9,10) 1.0948 estimate D2E/DX2 ! ! R12 R(9,11) 1.0971 estimate D2E/DX2 ! ! R13 R(9,12) 1.523 estimate D2E/DX2 ! ! R14 R(12,13) 1.0947 estimate D2E/DX2 ! ! R15 R(12,14) 1.093 estimate D2E/DX2 ! ! R16 R(12,21) 1.4665 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0932 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9674 estimate D2E/DX2 ! ! R21 R(21,22) 1.324 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6508 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2717 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9194 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4886 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2968 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1094 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6558 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4283 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.5073 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4142 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.8757 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.8426 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.6137 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.832 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.1186 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1258 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.769 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9909 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.2212 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.5911 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.4432 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.767 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.7617 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.7838 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.5818 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.1324 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.7733 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0107 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.0226 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8054 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7911 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.0338 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9343 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7626 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5166 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7124 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9592 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5767 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.0666 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.5241 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.5664 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7623 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.6469 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.6047 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.8943 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.6964 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.2613 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.8266 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -55.7691 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -177.6637 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -64.42 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.0157 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 59.0897 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 179.2359 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 64.6402 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.2544 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.3731 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.655 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.5643 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.4401 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -63.5319 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.3774 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.7651 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.7932 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.2976 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 56.9829 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -63.5162 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 175.4696 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.4084 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -67.4182 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 172.6388 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.3036 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 55.477 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -64.4659 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.8587 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 171.3147 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 51.3717 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 52.5075 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 177.2046 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -62.891 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 175.5447 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -59.7582 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 60.1462 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -69.578 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 55.1191 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 175.0234 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -74.0046 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 164.8777 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 48.9809 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 -2.070425 -1.766939 -1.358608 2 6 0 -2.544654 -0.837929 -1.018426 3 1 0 -2.731820 -0.217636 -1.901922 4 1 0 -3.506381 -1.090868 -0.561985 5 6 0 -1.653609 -0.107354 -0.002324 6 6 0 -0.269038 0.175838 -0.633047 7 1 0 -0.412862 0.786549 -1.535161 8 1 0 0.146664 -0.781522 -0.975774 9 6 0 0.743995 0.855479 0.297714 10 1 0 0.804425 0.316972 1.249000 11 1 0 0.425812 1.878730 0.532936 12 6 0 2.141989 0.955647 -0.298126 13 1 0 2.143682 1.416349 -1.291188 14 1 0 2.833677 1.485969 0.361387 15 6 0 -2.341977 1.168370 0.492380 16 1 0 -2.457575 1.889180 -0.323809 17 1 0 -1.768730 1.636872 1.296683 18 1 0 -3.333675 0.928127 0.886774 19 8 0 -1.497765 -0.923960 1.176374 20 1 0 -1.130422 -1.781018 0.918657 21 8 0 2.723455 -0.367486 -0.546684 22 8 0 3.098984 -0.953688 0.579558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097122 0.000000 3 H 1.770021 1.095609 0.000000 4 H 1.775852 1.094183 1.777051 0.000000 5 C 2.183452 1.536283 2.187047 2.171010 0.000000 6 C 2.746965 2.520847 2.798242 3.477065 1.547594 7 H 3.049424 2.729557 2.553521 3.747216 2.165203 8 H 2.456235 2.692247 3.075937 3.689398 2.154783 9 C 4.188250 3.926203 4.251031 4.753214 2.601072 10 H 4.405345 4.206108 4.766460 4.883106 2.790662 11 H 4.806250 4.314004 4.504878 5.047723 2.924897 12 C 5.126551 5.069553 5.263342 6.013479 3.952725 13 H 5.281720 5.209286 5.178168 6.224234 4.289786 14 H 6.131069 6.019205 6.244966 6.905725 4.775636 15 C 3.480795 2.519692 2.793863 2.751668 1.531683 16 H 3.819411 2.815528 2.646568 3.168187 2.176204 17 H 4.327530 3.476554 3.820709 3.730234 2.177842 18 H 3.728394 2.715013 3.074382 2.490998 2.164564 19 O 2.732158 2.433213 3.390825 2.661633 1.442381 20 H 2.463684 2.577161 3.600598 2.883364 1.980677 21 O 5.059543 5.310069 5.623091 6.271712 4.418448 22 O 5.580381 5.866652 6.379482 6.704684 4.862305 6 7 8 9 10 6 C 0.000000 7 H 1.098846 0.000000 8 H 1.098548 1.756368 0.000000 9 C 1.534426 2.168525 2.158321 0.000000 10 H 2.171254 3.074710 2.566897 1.094800 0.000000 11 H 2.177653 2.484604 3.071005 1.097093 1.759313 12 C 2.556037 2.843609 2.730986 1.522973 2.142564 13 H 2.791637 2.644256 2.986336 2.190504 3.074865 14 H 3.511721 3.824408 3.761589 2.183654 2.504451 15 C 2.559059 2.824570 3.485813 3.107896 3.346221 16 H 2.796581 2.619927 3.786789 3.421239 3.947937 17 H 2.847377 3.252809 3.831635 2.814658 2.892324 18 H 3.502541 3.796967 4.301714 4.120639 4.198641 19 O 2.448128 3.384565 2.712227 2.993983 2.616346 20 H 2.641790 3.623329 2.493754 3.293953 2.873033 21 O 3.042643 3.485020 2.644881 2.475260 2.715813 22 O 3.753640 4.453484 3.341391 2.983034 2.706978 11 12 13 14 15 11 H 0.000000 12 C 2.118492 0.000000 13 H 2.548000 1.094724 0.000000 14 H 2.445711 1.092992 1.792190 0.000000 15 C 2.857781 4.558081 4.833606 5.187044 0.000000 16 H 3.007996 4.693414 4.725564 5.350647 1.095032 17 H 2.336198 4.277991 4.696028 4.698904 1.093165 18 H 3.893917 5.602467 5.914670 6.214777 1.093951 19 O 3.459658 4.353720 4.982574 5.023281 2.357623 20 H 3.995548 4.436053 5.081961 5.166995 3.216903 21 O 3.389724 1.466480 2.018041 2.066891 5.394174 22 O 3.894947 2.309054 3.166918 2.463719 5.840786 16 17 18 19 20 16 H 0.000000 17 H 1.778809 0.000000 18 H 1.776706 1.766182 0.000000 19 O 3.329496 2.577937 2.623864 0.000000 20 H 4.095780 3.497472 3.492106 0.967423 0.000000 21 O 5.655554 5.253111 6.357849 4.593179 4.358631 22 O 6.306609 5.560567 6.709300 4.635426 4.322885 21 22 21 O 0.000000 22 O 1.324038 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 2.070425 -1.766939 1.358608 2 6 0 2.544654 -0.837929 1.018426 3 1 0 2.731820 -0.217636 1.901922 4 1 0 3.506381 -1.090868 0.561985 5 6 0 1.653609 -0.107354 0.002324 6 6 0 0.269038 0.175838 0.633047 7 1 0 0.412862 0.786549 1.535161 8 1 0 -0.146664 -0.781522 0.975774 9 6 0 -0.743995 0.855479 -0.297714 10 1 0 -0.804425 0.316972 -1.249000 11 1 0 -0.425812 1.878730 -0.532936 12 6 0 -2.141989 0.955647 0.298126 13 1 0 -2.143682 1.416349 1.291188 14 1 0 -2.833677 1.485969 -0.361387 15 6 0 2.341977 1.168370 -0.492380 16 1 0 2.457575 1.889180 0.323809 17 1 0 1.768730 1.636872 -1.296683 18 1 0 3.333675 0.928127 -0.886774 19 8 0 1.497765 -0.923960 -1.176374 20 1 0 1.130422 -1.781018 -0.918657 21 8 0 -2.723455 -0.367486 0.546684 22 8 0 -3.098984 -0.953688 -0.579558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9758636 0.7473170 0.7163200 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 484.8345786795 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 = 484.8200850201 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 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) = -462.044923667 A.U. after 19 cycles NFock= 19 Conv=0.65D-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 -- -19.37241 -19.32463 -19.25273 -10.35560 -10.35455 Alpha occ. eigenvalues -- -10.29890 -10.29382 -10.28186 -10.27833 -1.29185 Alpha occ. eigenvalues -- -1.12408 -0.98630 -0.90879 -0.86374 -0.79582 Alpha occ. eigenvalues -- -0.78504 -0.70739 -0.66794 -0.61640 -0.60320 Alpha occ. eigenvalues -- -0.58887 -0.57544 -0.55435 -0.54472 -0.51718 Alpha occ. eigenvalues -- -0.50586 -0.49390 -0.47390 -0.46846 -0.45632 Alpha occ. eigenvalues -- -0.44736 -0.43045 -0.42890 -0.40461 -0.37145 Alpha occ. eigenvalues -- -0.36958 -0.36091 Alpha virt. eigenvalues -- 0.02663 0.03227 0.03733 0.04118 0.05114 Alpha virt. eigenvalues -- 0.05383 0.05713 0.05882 0.06304 0.07578 Alpha virt. eigenvalues -- 0.08008 0.08052 0.08706 0.10218 0.10822 Alpha virt. eigenvalues -- 0.10970 0.11356 0.11653 0.11716 0.12194 Alpha virt. eigenvalues -- 0.12561 0.13213 0.13523 0.14174 0.14296 Alpha virt. eigenvalues -- 0.14485 0.14984 0.15594 0.15785 0.16346 Alpha virt. eigenvalues -- 0.16659 0.17402 0.18237 0.18314 0.19106 Alpha virt. eigenvalues -- 0.19173 0.20336 0.20598 0.20996 0.21578 Alpha virt. eigenvalues -- 0.22184 0.22303 0.22961 0.23187 0.23725 Alpha virt. eigenvalues -- 0.24077 0.24430 0.24817 0.25303 0.25676 Alpha virt. eigenvalues -- 0.26056 0.26739 0.27291 0.27678 0.28206 Alpha virt. eigenvalues -- 0.29027 0.29279 0.30030 0.30402 0.30631 Alpha virt. eigenvalues -- 0.30865 0.31207 0.31722 0.32288 0.33345 Alpha virt. eigenvalues -- 0.33995 0.34247 0.34538 0.35169 0.35534 Alpha virt. eigenvalues -- 0.36089 0.36317 0.36880 0.37306 0.37453 Alpha virt. eigenvalues -- 0.37637 0.37825 0.38754 0.39367 0.39635 Alpha virt. eigenvalues -- 0.39842 0.40589 0.40900 0.41333 0.41777 Alpha virt. eigenvalues -- 0.41986 0.42402 0.42708 0.43310 0.43839 Alpha virt. eigenvalues -- 0.44076 0.44435 0.45370 0.45637 0.45802 Alpha virt. eigenvalues -- 0.46530 0.47265 0.47659 0.48420 0.48795 Alpha virt. eigenvalues -- 0.48867 0.49665 0.49842 0.50277 0.51016 Alpha virt. eigenvalues -- 0.51746 0.51979 0.52627 0.53059 0.53347 Alpha virt. eigenvalues -- 0.53876 0.54370 0.54716 0.54945 0.55544 Alpha virt. eigenvalues -- 0.56466 0.56952 0.57569 0.57661 0.58165 Alpha virt. eigenvalues -- 0.58699 0.59574 0.60186 0.60663 0.61122 Alpha virt. eigenvalues -- 0.61335 0.62057 0.62368 0.62769 0.63844 Alpha virt. eigenvalues -- 0.64509 0.65394 0.66190 0.67127 0.68086 Alpha virt. eigenvalues -- 0.68918 0.69583 0.69891 0.70530 0.71401 Alpha virt. eigenvalues -- 0.71996 0.73374 0.73766 0.74647 0.74987 Alpha virt. eigenvalues -- 0.75455 0.76083 0.76459 0.77093 0.77610 Alpha virt. eigenvalues -- 0.77767 0.78830 0.79319 0.79877 0.80152 Alpha virt. eigenvalues -- 0.80359 0.81342 0.82414 0.82654 0.83502 Alpha virt. eigenvalues -- 0.84234 0.84880 0.85002 0.85476 0.86385 Alpha virt. eigenvalues -- 0.86760 0.87714 0.88353 0.88745 0.89126 Alpha virt. eigenvalues -- 0.89756 0.90495 0.90949 0.91055 0.91629 Alpha virt. eigenvalues -- 0.91985 0.92704 0.93882 0.94503 0.94590 Alpha virt. eigenvalues -- 0.95268 0.95758 0.96326 0.96828 0.97143 Alpha virt. eigenvalues -- 0.98317 0.98635 0.98793 0.99459 1.00271 Alpha virt. eigenvalues -- 1.00624 1.01652 1.01787 1.02738 1.03155 Alpha virt. eigenvalues -- 1.03528 1.03972 1.04836 1.05493 1.06387 Alpha virt. eigenvalues -- 1.07137 1.07568 1.08542 1.09230 1.09643 Alpha virt. eigenvalues -- 1.10404 1.10692 1.11467 1.12246 1.12681 Alpha virt. eigenvalues -- 1.12982 1.14159 1.14615 1.14859 1.16427 Alpha virt. eigenvalues -- 1.16520 1.17385 1.17831 1.18535 1.19509 Alpha virt. eigenvalues -- 1.20014 1.21082 1.21797 1.22083 1.22328 Alpha virt. eigenvalues -- 1.23253 1.23370 1.24506 1.25046 1.25710 Alpha virt. eigenvalues -- 1.26677 1.27355 1.28590 1.29958 1.30221 Alpha virt. eigenvalues -- 1.30999 1.31442 1.32608 1.33454 1.33990 Alpha virt. eigenvalues -- 1.35420 1.36007 1.36585 1.37725 1.38559 Alpha virt. eigenvalues -- 1.38867 1.40103 1.40570 1.41205 1.41333 Alpha virt. eigenvalues -- 1.42490 1.43321 1.43793 1.44991 1.45352 Alpha virt. eigenvalues -- 1.46323 1.46666 1.47233 1.48423 1.49355 Alpha virt. eigenvalues -- 1.50038 1.50964 1.51920 1.52470 1.52755 Alpha virt. eigenvalues -- 1.53524 1.53962 1.54046 1.55085 1.55812 Alpha virt. eigenvalues -- 1.56087 1.56983 1.58283 1.58743 1.59439 Alpha virt. eigenvalues -- 1.60034 1.60335 1.60817 1.61260 1.61951 Alpha virt. eigenvalues -- 1.62154 1.63171 1.64073 1.64615 1.65348 Alpha virt. eigenvalues -- 1.65865 1.66960 1.67732 1.68103 1.68242 Alpha virt. eigenvalues -- 1.68843 1.70141 1.70718 1.70771 1.71748 Alpha virt. eigenvalues -- 1.72879 1.73521 1.74896 1.75330 1.75887 Alpha virt. eigenvalues -- 1.76174 1.77080 1.78093 1.78716 1.79086 Alpha virt. eigenvalues -- 1.79607 1.80578 1.81584 1.82045 1.82586 Alpha virt. eigenvalues -- 1.84552 1.85306 1.85887 1.86298 1.88116 Alpha virt. eigenvalues -- 1.88384 1.90092 1.90619 1.90727 1.91418 Alpha virt. eigenvalues -- 1.92940 1.93716 1.93793 1.94939 1.95574 Alpha virt. eigenvalues -- 1.96950 1.97491 1.98492 1.99523 2.00613 Alpha virt. eigenvalues -- 2.01759 2.02713 2.03172 2.04102 2.04917 Alpha virt. eigenvalues -- 2.05509 2.06163 2.07290 2.07531 2.08541 Alpha virt. eigenvalues -- 2.10086 2.10632 2.11292 2.13428 2.14108 Alpha virt. eigenvalues -- 2.14427 2.15732 2.16231 2.16906 2.17986 Alpha virt. eigenvalues -- 2.18583 2.19500 2.19928 2.20845 2.21293 Alpha virt. eigenvalues -- 2.21974 2.23792 2.25329 2.26276 2.27391 Alpha virt. eigenvalues -- 2.28332 2.29179 2.30190 2.31162 2.33729 Alpha virt. eigenvalues -- 2.35094 2.35387 2.35958 2.37108 2.39217 Alpha virt. eigenvalues -- 2.40397 2.41859 2.43128 2.44425 2.45234 Alpha virt. eigenvalues -- 2.47123 2.47675 2.48118 2.49941 2.51017 Alpha virt. eigenvalues -- 2.53386 2.54299 2.55283 2.58923 2.59211 Alpha virt. eigenvalues -- 2.61150 2.63211 2.64424 2.66614 2.68047 Alpha virt. eigenvalues -- 2.69693 2.71147 2.73792 2.75124 2.77252 Alpha virt. eigenvalues -- 2.78700 2.81995 2.82722 2.87289 2.88492 Alpha virt. eigenvalues -- 2.89438 2.91903 2.92687 2.94298 2.94882 Alpha virt. eigenvalues -- 2.97220 2.98856 3.00807 3.02694 3.05648 Alpha virt. eigenvalues -- 3.07949 3.09068 3.10613 3.12139 3.16027 Alpha virt. eigenvalues -- 3.19538 3.21014 3.25165 3.26520 3.27999 Alpha virt. eigenvalues -- 3.30256 3.30709 3.31194 3.33459 3.34854 Alpha virt. eigenvalues -- 3.36136 3.37979 3.39337 3.41246 3.42157 Alpha virt. eigenvalues -- 3.43046 3.44188 3.46285 3.46672 3.46882 Alpha virt. eigenvalues -- 3.48627 3.50148 3.50421 3.50896 3.51761 Alpha virt. eigenvalues -- 3.53573 3.55170 3.56224 3.57717 3.58141 Alpha virt. eigenvalues -- 3.59083 3.60002 3.60804 3.61796 3.63101 Alpha virt. eigenvalues -- 3.63399 3.63827 3.66401 3.67133 3.68634 Alpha virt. eigenvalues -- 3.68887 3.70558 3.71360 3.72966 3.73744 Alpha virt. eigenvalues -- 3.74409 3.75628 3.75944 3.76781 3.78321 Alpha virt. eigenvalues -- 3.78926 3.80823 3.81890 3.83275 3.84052 Alpha virt. eigenvalues -- 3.84769 3.85946 3.87658 3.88583 3.89236 Alpha virt. eigenvalues -- 3.90482 3.92571 3.92819 3.93887 3.95665 Alpha virt. eigenvalues -- 3.95985 3.96627 3.98167 3.99535 3.99851 Alpha virt. eigenvalues -- 4.02671 4.04010 4.04510 4.06412 4.07004 Alpha virt. eigenvalues -- 4.07088 4.07716 4.08715 4.11625 4.11953 Alpha virt. eigenvalues -- 4.13594 4.15075 4.16569 4.16856 4.17578 Alpha virt. eigenvalues -- 4.19368 4.19780 4.22626 4.24243 4.24940 Alpha virt. eigenvalues -- 4.27044 4.27418 4.27854 4.30528 4.32371 Alpha virt. eigenvalues -- 4.33543 4.36411 4.37489 4.38334 4.39374 Alpha virt. eigenvalues -- 4.39955 4.40359 4.42516 4.44547 4.45188 Alpha virt. eigenvalues -- 4.45715 4.46458 4.48392 4.50584 4.51473 Alpha virt. eigenvalues -- 4.53707 4.54729 4.55778 4.56339 4.58794 Alpha virt. eigenvalues -- 4.60237 4.60867 4.62395 4.63110 4.63760 Alpha virt. eigenvalues -- 4.65491 4.67301 4.68087 4.70264 4.70935 Alpha virt. eigenvalues -- 4.72990 4.73406 4.74468 4.77385 4.79392 Alpha virt. eigenvalues -- 4.81623 4.83350 4.84439 4.85371 4.85957 Alpha virt. eigenvalues -- 4.87341 4.89466 4.90555 4.91884 4.93483 Alpha virt. eigenvalues -- 4.95499 4.97680 5.00280 5.01581 5.02881 Alpha virt. eigenvalues -- 5.03656 5.04500 5.05616 5.06777 5.08336 Alpha virt. eigenvalues -- 5.09200 5.09761 5.12234 5.13080 5.14457 Alpha virt. eigenvalues -- 5.16023 5.16509 5.17663 5.18662 5.21486 Alpha virt. eigenvalues -- 5.23111 5.24213 5.26286 5.26938 5.28600 Alpha virt. eigenvalues -- 5.29709 5.30617 5.34037 5.34080 5.35800 Alpha virt. eigenvalues -- 5.36795 5.38932 5.40279 5.41074 5.43097 Alpha virt. eigenvalues -- 5.45353 5.47753 5.49064 5.51327 5.53426 Alpha virt. eigenvalues -- 5.54483 5.56035 5.58364 5.60423 5.63450 Alpha virt. eigenvalues -- 5.64256 5.66219 5.68479 5.72523 5.75835 Alpha virt. eigenvalues -- 5.80509 5.81611 5.84819 5.85513 5.87254 Alpha virt. eigenvalues -- 5.88500 5.89723 5.92472 5.93882 5.96139 Alpha virt. eigenvalues -- 5.97759 5.99795 6.03031 6.04429 6.06881 Alpha virt. eigenvalues -- 6.11562 6.15133 6.16478 6.20153 6.24636 Alpha virt. eigenvalues -- 6.25108 6.31947 6.38777 6.40414 6.44959 Alpha virt. eigenvalues -- 6.49437 6.52981 6.57556 6.57660 6.58501 Alpha virt. eigenvalues -- 6.60346 6.62707 6.64589 6.66098 6.67927 Alpha virt. eigenvalues -- 6.70392 6.72613 6.74687 6.75709 6.79931 Alpha virt. eigenvalues -- 6.82091 6.85736 6.91136 6.95109 7.03806 Alpha virt. eigenvalues -- 7.05088 7.08345 7.12076 7.16078 7.18137 Alpha virt. eigenvalues -- 7.21963 7.24486 7.29846 7.36044 7.40991 Alpha virt. eigenvalues -- 7.53658 7.65257 7.73817 7.87124 7.94533 Alpha virt. eigenvalues -- 8.21568 8.28336 13.02401 14.58162 16.57199 Alpha virt. eigenvalues -- 17.08981 17.46188 17.57623 17.93634 18.23970 Alpha virt. eigenvalues -- 19.17936 Beta occ. eigenvalues -- -19.36374 -19.30760 -19.25273 -10.35594 -10.35455 Beta occ. eigenvalues -- -10.29864 -10.29383 -10.28185 -10.27833 -1.26330 Beta occ. eigenvalues -- -1.12408 -0.95643 -0.90472 -0.85742 -0.79580 Beta occ. eigenvalues -- -0.77985 -0.70173 -0.66755 -0.59937 -0.59859 Beta occ. eigenvalues -- -0.57177 -0.56315 -0.55270 -0.52469 -0.51506 Beta occ. eigenvalues -- -0.50219 -0.47777 -0.47190 -0.45713 -0.44880 Beta occ. eigenvalues -- -0.44561 -0.42913 -0.42398 -0.40409 -0.36221 Beta occ. eigenvalues -- -0.35174 Beta virt. eigenvalues -- -0.03564 0.02681 0.03267 0.03731 0.04157 Beta virt. eigenvalues -- 0.05177 0.05390 0.05723 0.05928 0.06318 Beta virt. eigenvalues -- 0.07606 0.08031 0.08050 0.08755 0.10243 Beta virt. eigenvalues -- 0.10895 0.10982 0.11447 0.11678 0.11757 Beta virt. eigenvalues -- 0.12247 0.12577 0.13216 0.13540 0.14233 Beta virt. eigenvalues -- 0.14479 0.14506 0.15097 0.15756 0.15874 Beta virt. eigenvalues -- 0.16360 0.16691 0.17444 0.18268 0.18500 Beta virt. eigenvalues -- 0.19099 0.19349 0.20413 0.20691 0.21039 Beta virt. eigenvalues -- 0.21975 0.22318 0.22471 0.23057 0.23270 Beta virt. eigenvalues -- 0.23777 0.24103 0.24688 0.24835 0.25307 Beta virt. eigenvalues -- 0.25756 0.26389 0.26858 0.27497 0.27710 Beta virt. eigenvalues -- 0.28270 0.29159 0.29330 0.30049 0.30437 Beta virt. eigenvalues -- 0.30664 0.30957 0.31278 0.31774 0.32307 Beta virt. eigenvalues -- 0.33376 0.34052 0.34287 0.34551 0.35208 Beta virt. eigenvalues -- 0.35585 0.36126 0.36323 0.36881 0.37325 Beta virt. eigenvalues -- 0.37472 0.37641 0.37845 0.38788 0.39381 Beta virt. eigenvalues -- 0.39645 0.39859 0.40648 0.40933 0.41402 Beta virt. eigenvalues -- 0.41794 0.42035 0.42417 0.42758 0.43329 Beta virt. eigenvalues -- 0.43847 0.44099 0.44459 0.45411 0.45686 Beta virt. eigenvalues -- 0.45831 0.46546 0.47307 0.47688 0.48462 Beta virt. eigenvalues -- 0.48834 0.48899 0.49692 0.49863 0.50304 Beta virt. eigenvalues -- 0.51031 0.51760 0.52016 0.52656 0.53084 Beta virt. eigenvalues -- 0.53413 0.53897 0.54381 0.54771 0.54979 Beta virt. eigenvalues -- 0.55561 0.56519 0.56960 0.57595 0.57715 Beta virt. eigenvalues -- 0.58211 0.58736 0.59649 0.60234 0.60712 Beta virt. eigenvalues -- 0.61152 0.61382 0.62092 0.62395 0.62797 Beta virt. eigenvalues -- 0.63854 0.64521 0.65543 0.66238 0.67150 Beta virt. eigenvalues -- 0.68195 0.68965 0.69608 0.69905 0.70644 Beta virt. eigenvalues -- 0.71458 0.72019 0.73420 0.73799 0.74651 Beta virt. eigenvalues -- 0.75097 0.75692 0.76241 0.76507 0.77168 Beta virt. eigenvalues -- 0.77660 0.77864 0.78840 0.79370 0.79944 Beta virt. eigenvalues -- 0.80287 0.80614 0.81487 0.82524 0.82741 Beta virt. eigenvalues -- 0.83565 0.84289 0.84951 0.85055 0.85533 Beta virt. eigenvalues -- 0.86477 0.86809 0.87749 0.88398 0.88784 Beta virt. eigenvalues -- 0.89208 0.89809 0.90614 0.91014 0.91372 Beta virt. eigenvalues -- 0.91702 0.92162 0.92730 0.93980 0.94562 Beta virt. eigenvalues -- 0.94670 0.95327 0.95839 0.96372 0.96867 Beta virt. eigenvalues -- 0.97373 0.98384 0.98675 0.98914 0.99561 Beta virt. eigenvalues -- 1.00370 1.00717 1.01674 1.01894 1.02797 Beta virt. eigenvalues -- 1.03181 1.03649 1.04026 1.04985 1.05654 Beta virt. eigenvalues -- 1.06462 1.07216 1.07670 1.08562 1.09244 Beta virt. eigenvalues -- 1.09706 1.10430 1.10752 1.11502 1.12275 Beta virt. eigenvalues -- 1.12757 1.13009 1.14194 1.14654 1.14920 Beta virt. eigenvalues -- 1.16441 1.16551 1.17393 1.17892 1.18610 Beta virt. eigenvalues -- 1.19542 1.20067 1.21168 1.21805 1.22118 Beta virt. eigenvalues -- 1.22360 1.23322 1.23487 1.24563 1.25122 Beta virt. eigenvalues -- 1.25758 1.26723 1.27428 1.28649 1.29989 Beta virt. eigenvalues -- 1.30323 1.31034 1.31456 1.32644 1.33483 Beta virt. eigenvalues -- 1.34069 1.35468 1.36076 1.36666 1.37805 Beta virt. eigenvalues -- 1.38613 1.38927 1.40146 1.40649 1.41265 Beta virt. eigenvalues -- 1.41394 1.42506 1.43413 1.43871 1.45119 Beta virt. eigenvalues -- 1.45374 1.46356 1.46692 1.47285 1.48447 Beta virt. eigenvalues -- 1.49459 1.50109 1.50985 1.52005 1.52534 Beta virt. eigenvalues -- 1.52846 1.53569 1.54052 1.54194 1.55111 Beta virt. eigenvalues -- 1.55848 1.56142 1.57113 1.58308 1.58766 Beta virt. eigenvalues -- 1.59503 1.60146 1.60349 1.60878 1.61408 Beta virt. eigenvalues -- 1.62029 1.62172 1.63228 1.64121 1.64627 Beta virt. eigenvalues -- 1.65367 1.65922 1.66986 1.67817 1.68118 Beta virt. eigenvalues -- 1.68337 1.68897 1.70184 1.70751 1.70863 Beta virt. eigenvalues -- 1.71785 1.72955 1.73543 1.74981 1.75363 Beta virt. eigenvalues -- 1.75942 1.76232 1.77112 1.78137 1.78878 Beta virt. eigenvalues -- 1.79134 1.79676 1.80635 1.81623 1.82243 Beta virt. eigenvalues -- 1.82626 1.84578 1.85450 1.85957 1.86415 Beta virt. eigenvalues -- 1.88176 1.88468 1.90224 1.90672 1.90761 Beta virt. eigenvalues -- 1.91481 1.93017 1.93874 1.94165 1.94997 Beta virt. eigenvalues -- 1.95632 1.97056 1.97622 1.98623 1.99766 Beta virt. eigenvalues -- 2.00759 2.01896 2.02983 2.03449 2.04349 Beta virt. eigenvalues -- 2.05016 2.05712 2.06339 2.07332 2.07676 Beta virt. eigenvalues -- 2.08710 2.10742 2.11031 2.11425 2.13741 Beta virt. eigenvalues -- 2.14243 2.15238 2.15852 2.16456 2.17269 Beta virt. eigenvalues -- 2.18081 2.18978 2.19814 2.20486 2.21222 Beta virt. eigenvalues -- 2.21531 2.22168 2.24291 2.25791 2.26610 Beta virt. eigenvalues -- 2.27718 2.28681 2.29703 2.30446 2.31354 Beta virt. eigenvalues -- 2.33853 2.35321 2.35726 2.36182 2.37434 Beta virt. eigenvalues -- 2.39447 2.40626 2.42017 2.43421 2.44725 Beta virt. eigenvalues -- 2.45647 2.47228 2.47933 2.48302 2.50048 Beta virt. eigenvalues -- 2.51176 2.53789 2.54415 2.55605 2.59039 Beta virt. eigenvalues -- 2.59416 2.61402 2.63360 2.64838 2.66926 Beta virt. eigenvalues -- 2.68225 2.69853 2.71385 2.73938 2.75415 Beta virt. eigenvalues -- 2.77379 2.78940 2.82197 2.83037 2.87587 Beta virt. eigenvalues -- 2.88716 2.89533 2.92222 2.92838 2.94783 Beta virt. eigenvalues -- 2.95345 2.97271 2.99316 3.01042 3.02724 Beta virt. eigenvalues -- 3.05700 3.07990 3.09094 3.10674 3.12566 Beta virt. eigenvalues -- 3.16709 3.19764 3.21216 3.25719 3.26623 Beta virt. eigenvalues -- 3.28175 3.30570 3.30793 3.31684 3.33699 Beta virt. eigenvalues -- 3.34878 3.36206 3.38017 3.39472 3.41462 Beta virt. eigenvalues -- 3.42258 3.43092 3.44227 3.46331 3.46802 Beta virt. eigenvalues -- 3.47030 3.48732 3.50213 3.50474 3.50955 Beta virt. eigenvalues -- 3.51804 3.53609 3.55232 3.56240 3.57757 Beta virt. eigenvalues -- 3.58158 3.59140 3.60030 3.60913 3.61819 Beta virt. eigenvalues -- 3.63132 3.63458 3.63852 3.66420 3.67145 Beta virt. eigenvalues -- 3.68675 3.68915 3.70590 3.71408 3.72982 Beta virt. eigenvalues -- 3.73780 3.74443 3.75647 3.76040 3.76823 Beta virt. eigenvalues -- 3.78341 3.78954 3.80846 3.81910 3.83355 Beta virt. eigenvalues -- 3.84095 3.84821 3.85970 3.87705 3.88634 Beta virt. eigenvalues -- 3.89335 3.90526 3.92609 3.92837 3.93909 Beta virt. eigenvalues -- 3.95730 3.96136 3.96667 3.98231 3.99601 Beta virt. eigenvalues -- 3.99917 4.02844 4.04080 4.04570 4.06475 Beta virt. eigenvalues -- 4.07115 4.07290 4.07860 4.08734 4.11722 Beta virt. eigenvalues -- 4.12060 4.13654 4.15140 4.16634 4.16980 Beta virt. eigenvalues -- 4.18238 4.19398 4.20243 4.22718 4.24397 Beta virt. eigenvalues -- 4.25046 4.27198 4.27568 4.28020 4.30866 Beta virt. eigenvalues -- 4.32655 4.33602 4.36594 4.37714 4.38530 Beta virt. eigenvalues -- 4.39696 4.40159 4.41315 4.42674 4.44666 Beta virt. eigenvalues -- 4.45380 4.45956 4.46746 4.48661 4.50741 Beta virt. eigenvalues -- 4.51822 4.53874 4.54978 4.55844 4.56590 Beta virt. eigenvalues -- 4.58846 4.60284 4.60971 4.62454 4.63715 Beta virt. eigenvalues -- 4.64130 4.65927 4.67331 4.68121 4.70638 Beta virt. eigenvalues -- 4.71121 4.73027 4.73448 4.74921 4.77589 Beta virt. eigenvalues -- 4.79424 4.81854 4.83514 4.84550 4.85401 Beta virt. eigenvalues -- 4.85987 4.87398 4.89502 4.90722 4.91934 Beta virt. eigenvalues -- 4.93526 4.95570 4.97807 5.00321 5.01679 Beta virt. eigenvalues -- 5.03085 5.03733 5.04533 5.05774 5.06798 Beta virt. eigenvalues -- 5.08372 5.09234 5.09910 5.12265 5.13108 Beta virt. eigenvalues -- 5.14474 5.16059 5.16544 5.17709 5.18707 Beta virt. eigenvalues -- 5.21514 5.23245 5.24229 5.26336 5.26990 Beta virt. eigenvalues -- 5.28623 5.29749 5.30652 5.34078 5.34106 Beta virt. eigenvalues -- 5.35838 5.36838 5.38967 5.40301 5.41097 Beta virt. eigenvalues -- 5.43140 5.45394 5.47777 5.49084 5.51382 Beta virt. eigenvalues -- 5.53473 5.54552 5.56059 5.58385 5.60464 Beta virt. eigenvalues -- 5.63598 5.64441 5.66494 5.68713 5.72677 Beta virt. eigenvalues -- 5.75901 5.80573 5.81868 5.85516 5.85801 Beta virt. eigenvalues -- 5.87416 5.88680 5.89811 5.93592 5.94599 Beta virt. eigenvalues -- 5.96536 5.97977 5.99913 6.03248 6.04994 Beta virt. eigenvalues -- 6.07119 6.11812 6.15429 6.17491 6.23314 Beta virt. eigenvalues -- 6.26306 6.29126 6.33252 6.38896 6.42561 Beta virt. eigenvalues -- 6.46657 6.50867 6.53643 6.57682 6.58539 Beta virt. eigenvalues -- 6.59708 6.60682 6.62737 6.66221 6.67423 Beta virt. eigenvalues -- 6.68345 6.70590 6.72805 6.78507 6.80510 Beta virt. eigenvalues -- 6.82193 6.83054 6.87229 6.94925 6.97882 Beta virt. eigenvalues -- 7.03826 7.05166 7.12342 7.14087 7.16183 Beta virt. eigenvalues -- 7.19170 7.24426 7.24921 7.31366 7.36067 Beta virt. eigenvalues -- 7.44089 7.53670 7.65275 7.74837 7.88408 Beta virt. eigenvalues -- 7.94550 8.22575 8.28341 13.05363 14.59549 Beta virt. eigenvalues -- 16.57204 17.08980 17.46190 17.57626 17.93642 Beta virt. eigenvalues -- 18.23973 19.17939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375069 0.448587 0.026807 -0.011853 -0.041459 -0.022887 2 C 0.448587 6.881681 0.437597 0.433735 -0.313453 -0.018878 3 H 0.026807 0.437597 0.365228 -0.014034 -0.026699 -0.018551 4 H -0.011853 0.433735 -0.014034 0.401536 -0.006394 -0.000969 5 C -0.041459 -0.313453 -0.026699 -0.006394 5.835138 -0.103127 6 C -0.022887 -0.018878 -0.018551 -0.000969 -0.103127 6.173488 7 H -0.010841 -0.009512 -0.027813 0.003783 -0.084675 0.210316 8 H -0.034780 -0.120147 -0.004781 -0.003771 -0.108693 0.381285 9 C 0.004504 -0.006756 0.000968 0.002217 0.088443 0.036856 10 H 0.002419 0.011820 0.000520 -0.000015 -0.003332 -0.004986 11 H 0.000475 -0.002591 0.002016 -0.000063 0.025998 -0.026913 12 C 0.002124 -0.007310 0.000568 -0.000165 -0.102973 0.041675 13 H -0.000380 -0.000235 0.000228 0.000003 -0.011575 -0.012874 14 H -0.000080 0.000325 0.000063 0.000020 0.000021 0.004060 15 C -0.000746 -0.127338 -0.006916 -0.042064 -0.616251 -0.076794 16 H -0.003564 -0.038118 -0.001179 -0.001502 -0.062898 -0.002689 17 H -0.000159 0.017249 0.000969 -0.002729 -0.062230 -0.055774 18 H 0.001360 -0.034477 -0.003030 -0.012713 -0.088796 0.014746 19 O -0.001097 0.011689 -0.005054 -0.010509 -0.579564 0.128722 20 H 0.005584 0.006615 -0.002770 0.009058 0.032809 0.008391 21 O -0.000112 -0.002289 -0.000148 -0.000022 0.002471 0.024276 22 O 0.000494 -0.000596 0.000013 -0.000036 -0.000191 0.006794 7 8 9 10 11 12 1 H -0.010841 -0.034780 0.004504 0.002419 0.000475 0.002124 2 C -0.009512 -0.120147 -0.006756 0.011820 -0.002591 -0.007310 3 H -0.027813 -0.004781 0.000968 0.000520 0.002016 0.000568 4 H 0.003783 -0.003771 0.002217 -0.000015 -0.000063 -0.000165 5 C -0.084675 -0.108693 0.088443 -0.003332 0.025998 -0.102973 6 C 0.210316 0.381285 0.036856 -0.004986 -0.026913 0.041675 7 H 0.801599 -0.018389 -0.082458 0.018892 -0.119029 -0.007599 8 H -0.018389 0.586525 -0.090824 -0.035494 0.013893 0.008033 9 C -0.082458 -0.090824 5.868126 0.390357 0.430214 -0.201182 10 H 0.018892 -0.035494 0.390357 0.478519 -0.099370 0.013109 11 H -0.119029 0.013893 0.430214 -0.099370 0.682700 -0.110087 12 C -0.007599 0.008033 -0.201182 0.013109 -0.110087 6.091930 13 H -0.017047 0.003654 -0.011552 -0.000579 0.005959 0.369486 14 H 0.008462 0.008028 -0.030972 -0.008937 -0.022303 0.355605 15 C 0.021293 0.048564 -0.031124 -0.004985 -0.023807 -0.004326 16 H -0.007177 0.008363 -0.001510 -0.002168 0.004425 0.001598 17 H 0.012362 0.002332 0.013936 0.003686 -0.027087 -0.005214 18 H 0.001092 0.001339 -0.000340 -0.000379 0.003063 0.001021 19 O 0.002714 0.033689 -0.001237 -0.017251 0.011428 0.006199 20 H -0.002451 -0.003708 0.003199 -0.001076 0.000248 0.005517 21 O -0.017543 -0.045939 0.024556 -0.000992 0.002125 -0.059271 22 O -0.007591 0.001857 0.001798 -0.021130 0.025282 -0.064472 13 14 15 16 17 18 1 H -0.000380 -0.000080 -0.000746 -0.003564 -0.000159 0.001360 2 C -0.000235 0.000325 -0.127338 -0.038118 0.017249 -0.034477 3 H 0.000228 0.000063 -0.006916 -0.001179 0.000969 -0.003030 4 H 0.000003 0.000020 -0.042064 -0.001502 -0.002729 -0.012713 5 C -0.011575 0.000021 -0.616251 -0.062898 -0.062230 -0.088796 6 C -0.012874 0.004060 -0.076794 -0.002689 -0.055774 0.014746 7 H -0.017047 0.008462 0.021293 -0.007177 0.012362 0.001092 8 H 0.003654 0.008028 0.048564 0.008363 0.002332 0.001339 9 C -0.011552 -0.030972 -0.031124 -0.001510 0.013936 -0.000340 10 H -0.000579 -0.008937 -0.004985 -0.002168 0.003686 -0.000379 11 H 0.005959 -0.022303 -0.023807 0.004425 -0.027087 0.003063 12 C 0.369486 0.355605 -0.004326 0.001598 -0.005214 0.001021 13 H 0.422585 -0.063369 0.001105 0.000122 0.000961 -0.000197 14 H -0.063369 0.463568 0.001198 0.000012 -0.000396 0.000063 15 C 0.001105 0.001198 6.851829 0.431087 0.412471 0.497351 16 H 0.000122 0.000012 0.431087 0.371172 -0.011995 0.011142 17 H 0.000961 -0.000396 0.412471 -0.011995 0.413156 -0.015444 18 H -0.000197 0.000063 0.497351 0.011142 -0.015444 0.391396 19 O 0.001334 -0.000005 0.044898 0.002453 0.038689 0.000354 20 H 0.000229 0.000334 -0.023469 0.000911 -0.007346 0.000959 21 O 0.076969 -0.072489 0.000064 0.000114 0.000244 -0.000118 22 O 0.002084 0.012646 -0.001462 -0.000015 -0.000070 -0.000021 19 20 21 22 1 H -0.001097 0.005584 -0.000112 0.000494 2 C 0.011689 0.006615 -0.002289 -0.000596 3 H -0.005054 -0.002770 -0.000148 0.000013 4 H -0.010509 0.009058 -0.000022 -0.000036 5 C -0.579564 0.032809 0.002471 -0.000191 6 C 0.128722 0.008391 0.024276 0.006794 7 H 0.002714 -0.002451 -0.017543 -0.007591 8 H 0.033689 -0.003708 -0.045939 0.001857 9 C -0.001237 0.003199 0.024556 0.001798 10 H -0.017251 -0.001076 -0.000992 -0.021130 11 H 0.011428 0.000248 0.002125 0.025282 12 C 0.006199 0.005517 -0.059271 -0.064472 13 H 0.001334 0.000229 0.076969 0.002084 14 H -0.000005 0.000334 -0.072489 0.012646 15 C 0.044898 -0.023469 0.000064 -0.001462 16 H 0.002453 0.000911 0.000114 -0.000015 17 H 0.038689 -0.007346 0.000244 -0.000070 18 H 0.000354 0.000959 -0.000118 -0.000021 19 O 9.085105 0.124631 0.000878 -0.000585 20 H 0.124631 0.703336 -0.000146 -0.000001 21 O 0.000878 -0.000146 8.495037 -0.242604 22 O -0.000585 -0.000001 -0.242604 8.627080 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000856 0.001276 0.000055 -0.001214 0.002288 -0.003093 2 C 0.001276 -0.000045 0.000021 0.000182 0.000865 0.001275 3 H 0.000055 0.000021 -0.000187 -0.000370 0.001353 -0.000644 4 H -0.001214 0.000182 -0.000370 0.002006 -0.001994 0.001896 5 C 0.002288 0.000865 0.001353 -0.001994 -0.000586 -0.007412 6 C -0.003093 0.001275 -0.000644 0.001896 -0.007412 0.005940 7 H -0.001025 -0.002938 -0.000640 0.000356 -0.007871 0.009094 8 H 0.000626 -0.001328 0.000046 0.000046 0.001349 0.001693 9 C -0.000017 -0.000465 -0.000002 0.000066 0.000583 -0.007492 10 H -0.000460 -0.001292 -0.000080 0.000018 -0.002931 0.007865 11 H 0.000344 0.002273 0.000283 0.000038 0.005953 -0.012872 12 C -0.000110 0.000192 -0.000030 0.000021 0.000340 0.004377 13 H 0.000097 -0.000011 -0.000019 -0.000012 0.000744 -0.000659 14 H 0.000069 -0.000047 -0.000024 -0.000008 -0.000663 0.000338 15 C 0.000564 0.000452 0.000389 -0.000876 0.007182 0.000399 16 H -0.000231 -0.000266 -0.000290 0.000105 -0.000249 -0.000906 17 H 0.000059 -0.000034 -0.000077 0.000117 -0.000079 0.002109 18 H 0.000117 0.000133 0.000173 -0.000438 0.001266 -0.001289 19 O -0.000171 -0.000680 -0.000033 0.000240 -0.000565 0.001592 20 H 0.000413 -0.000056 0.000082 -0.000238 0.000983 -0.000309 21 O -0.000571 -0.000435 -0.000021 0.000022 -0.002107 -0.001192 22 O 0.000114 0.000876 0.000040 0.000036 0.001449 0.001162 7 8 9 10 11 12 1 H -0.001025 0.000626 -0.000017 -0.000460 0.000344 -0.000110 2 C -0.002938 -0.001328 -0.000465 -0.001292 0.002273 0.000192 3 H -0.000640 0.000046 -0.000002 -0.000080 0.000283 -0.000030 4 H 0.000356 0.000046 0.000066 0.000018 0.000038 0.000021 5 C -0.007871 0.001349 0.000583 -0.002931 0.005953 0.000340 6 C 0.009094 0.001693 -0.007492 0.007865 -0.012872 0.004377 7 H 0.019850 -0.005466 -0.002113 0.007758 -0.018086 0.002641 8 H -0.005466 0.001434 -0.001136 -0.001234 0.000771 0.005312 9 C -0.002113 -0.001136 0.057223 -0.001706 -0.015459 -0.009722 10 H 0.007758 -0.001234 -0.001706 0.021234 -0.032309 -0.002083 11 H -0.018086 0.000771 -0.015459 -0.032309 0.077661 -0.007162 12 C 0.002641 0.005312 -0.009722 -0.002083 -0.007162 -0.035162 13 H -0.002551 0.001355 0.000420 -0.001718 0.002968 0.003372 14 H -0.000591 -0.000662 -0.003675 0.003421 -0.003802 0.016460 15 C -0.003992 0.000589 -0.001603 -0.001406 0.004286 -0.000448 16 H 0.001313 0.000310 0.000839 0.000128 -0.001286 -0.000095 17 H 0.000444 0.000070 0.002383 0.001350 -0.004064 -0.000108 18 H -0.000647 -0.000001 -0.000395 -0.000335 0.000968 0.000039 19 O 0.001370 0.000255 0.000128 0.001830 -0.002564 0.000003 20 H -0.000790 -0.000145 0.000025 -0.000944 0.000807 0.000195 21 O 0.006454 -0.001845 0.004479 0.007454 -0.006564 -0.005584 22 O -0.000997 0.000816 0.000394 -0.007641 0.003358 0.008020 13 14 15 16 17 18 1 H 0.000097 0.000069 0.000564 -0.000231 0.000059 0.000117 2 C -0.000011 -0.000047 0.000452 -0.000266 -0.000034 0.000133 3 H -0.000019 -0.000024 0.000389 -0.000290 -0.000077 0.000173 4 H -0.000012 -0.000008 -0.000876 0.000105 0.000117 -0.000438 5 C 0.000744 -0.000663 0.007182 -0.000249 -0.000079 0.001266 6 C -0.000659 0.000338 0.000399 -0.000906 0.002109 -0.001289 7 H -0.002551 -0.000591 -0.003992 0.001313 0.000444 -0.000647 8 H 0.001355 -0.000662 0.000589 0.000310 0.000070 -0.000001 9 C 0.000420 -0.003675 -0.001603 0.000839 0.002383 -0.000395 10 H -0.001718 0.003421 -0.001406 0.000128 0.001350 -0.000335 11 H 0.002968 -0.003802 0.004286 -0.001286 -0.004064 0.000968 12 C 0.003372 0.016460 -0.000448 -0.000095 -0.000108 0.000039 13 H 0.000893 -0.000457 -0.000251 0.000021 -0.000103 0.000014 14 H -0.000457 -0.001824 -0.000073 -0.000010 -0.000054 0.000005 15 C -0.000251 -0.000073 -0.001646 0.000219 -0.003494 0.000784 16 H 0.000021 -0.000010 0.000219 -0.000457 0.001762 -0.001216 17 H -0.000103 -0.000054 -0.003494 0.001762 0.000722 -0.000958 18 H 0.000014 0.000005 0.000784 -0.001216 -0.000958 0.002009 19 O -0.000048 -0.000008 -0.001358 0.000246 0.000549 -0.000411 20 H -0.000026 -0.000048 0.000230 -0.000004 -0.000229 0.000122 21 O -0.002246 -0.007846 0.000415 0.000002 0.000071 -0.000007 22 O 0.001413 -0.001696 0.000266 0.000006 0.000060 0.000012 19 20 21 22 1 H -0.000171 0.000413 -0.000571 0.000114 2 C -0.000680 -0.000056 -0.000435 0.000876 3 H -0.000033 0.000082 -0.000021 0.000040 4 H 0.000240 -0.000238 0.000022 0.000036 5 C -0.000565 0.000983 -0.002107 0.001449 6 C 0.001592 -0.000309 -0.001192 0.001162 7 H 0.001370 -0.000790 0.006454 -0.000997 8 H 0.000255 -0.000145 -0.001845 0.000816 9 C 0.000128 0.000025 0.004479 0.000394 10 H 0.001830 -0.000944 0.007454 -0.007641 11 H -0.002564 0.000807 -0.006564 0.003358 12 C 0.000003 0.000195 -0.005584 0.008020 13 H -0.000048 -0.000026 -0.002246 0.001413 14 H -0.000008 -0.000048 -0.007846 -0.001696 15 C -0.001358 0.000230 0.000415 0.000266 16 H 0.000246 -0.000004 0.000002 0.000006 17 H 0.000549 -0.000229 0.000071 0.000060 18 H -0.000411 0.000122 -0.000007 0.000012 19 O 0.000373 -0.000622 0.000877 -0.000968 20 H -0.000622 0.000356 -0.000083 0.000524 21 O 0.000877 -0.000083 0.440718 -0.150255 22 O -0.000968 0.000524 -0.150255 0.856146 Mulliken charges and spin densities: 1 2 1 H 0.260536 -0.000015 2 C -1.567596 -0.000052 3 H 0.275998 0.000026 4 H 0.256486 0.000000 5 C 2.227431 -0.000102 6 C -0.686165 0.001869 7 H 0.331611 0.001574 8 H 0.368964 0.002856 9 C -0.407217 0.022754 10 H 0.281371 -0.003079 11 H 0.223423 -0.004459 12 C -0.334266 -0.019531 13 H 0.233092 0.003197 14 H 0.344146 -0.001195 15 C -1.350580 0.000629 16 H 0.301415 -0.000059 17 H 0.272390 0.000497 18 H 0.231627 -0.000055 19 O -0.877480 0.000035 20 H 0.139147 0.000243 21 O -0.185063 0.281734 22 O -0.339272 0.713134 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.774576 -0.000041 5 C 2.227431 -0.000102 6 C 0.014410 0.006299 9 C 0.097577 0.015217 12 C 0.242972 -0.017529 15 C -0.545147 0.001011 19 O -0.738332 0.000279 21 O -0.185063 0.281734 22 O -0.339272 0.713134 Electronic spatial extent (au): = 1692.6033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3454 Y= 2.0023 Z= 1.8793 Tot= 3.0579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7771 YY= -52.6638 ZZ= -58.8727 XY= -5.8324 XZ= 1.5595 YZ= -0.3218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6725 YY= 5.4407 ZZ= -0.7681 XY= -5.8324 XZ= 1.5595 YZ= -0.3218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9824 YYY= -12.3025 ZZZ= 1.2167 XYY= -3.4333 XXY= 18.1879 XXZ= 5.7350 XZZ= -9.0560 YZZ= 1.6576 YYZ= -2.2959 XYZ= -1.4676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1610.1002 YYYY= -321.5858 ZZZZ= -261.0478 XXXY= -44.1697 XXXZ= -11.9498 YYYX= -9.1107 YYYZ= 11.8852 ZZZX= 0.6865 ZZZY= 7.3929 XXYY= -324.4302 XXZZ= -314.6829 YYZZ= -94.6536 XXYZ= -2.6164 YYXZ= -2.8439 ZZXY= 5.6484 N-N= 4.848200850201D+02 E-N=-2.049631046392D+03 KE= 4.590213284531D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00031 -0.00011 -0.00010 2 C(13) 0.00000 0.00456 0.00163 0.00152 3 H(1) 0.00000 -0.00513 -0.00183 -0.00171 4 H(1) 0.00000 0.00592 0.00211 0.00198 5 C(13) 0.00006 0.06650 0.02373 0.02218 6 C(13) -0.00007 -0.07762 -0.02770 -0.02589 7 H(1) 0.00006 0.27636 0.09861 0.09218 8 H(1) 0.00002 0.07550 0.02694 0.02518 9 C(13) 0.00528 5.94045 2.11970 1.98152 10 H(1) -0.00015 -0.66386 -0.23688 -0.22144 11 H(1) -0.00036 -1.59058 -0.56756 -0.53056 12 C(13) -0.01042 -11.71881 -4.18156 -3.90897 13 H(1) 0.00020 0.88203 0.31473 0.29421 14 H(1) 0.00310 13.86157 4.94615 4.62372 15 C(13) 0.00013 0.14387 0.05134 0.04799 16 H(1) 0.00000 -0.00752 -0.00268 -0.00251 17 H(1) 0.00001 0.03027 0.01080 0.01010 18 H(1) 0.00001 0.05872 0.02095 0.01959 19 O(17) -0.00002 0.01067 0.00381 0.00356 20 H(1) 0.00000 -0.00235 -0.00084 -0.00078 21 O(17) 0.04069 -24.66882 -8.80245 -8.22863 22 O(17) 0.03832 -23.23239 -8.28989 -7.74949 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001534 -0.000826 -0.000708 2 Atom 0.001555 -0.000852 -0.000703 3 Atom 0.001077 -0.000651 -0.000426 4 Atom 0.001035 -0.000530 -0.000506 5 Atom 0.002812 -0.001362 -0.001450 6 Atom 0.005814 -0.002340 -0.003474 7 Atom 0.002511 -0.001451 -0.001060 8 Atom 0.008744 -0.005237 -0.003507 9 Atom 0.013843 -0.010278 -0.003565 10 Atom 0.005814 -0.002897 -0.002917 11 Atom 0.000549 0.002558 -0.003107 12 Atom -0.004362 0.011211 -0.006849 13 Atom -0.004894 0.009347 -0.004453 14 Atom -0.010105 0.017657 -0.007552 15 Atom 0.001505 -0.000637 -0.000867 16 Atom 0.000963 -0.000305 -0.000658 17 Atom 0.001225 -0.000422 -0.000802 18 Atom 0.000944 -0.000437 -0.000507 19 Atom 0.002697 -0.001508 -0.001189 20 Atom 0.003205 -0.001521 -0.001684 21 Atom 1.166143 -0.346230 -0.819913 22 Atom 2.254583 -0.775821 -1.478761 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000545 0.000763 -0.000155 2 Atom -0.000081 0.000555 -0.000017 3 Atom 0.000136 0.000630 0.000059 4 Atom -0.000098 0.000180 -0.000005 5 Atom 0.000499 0.000173 0.000004 6 Atom 0.002919 0.001638 0.000537 7 Atom 0.002109 0.002259 0.000959 8 Atom -0.000814 0.004616 -0.000139 9 Atom 0.005145 -0.017464 0.001133 10 Atom 0.008191 -0.005518 -0.001996 11 Atom 0.004406 -0.001280 -0.000964 12 Atom 0.011871 -0.001334 0.001493 13 Atom 0.005778 0.003430 0.008410 14 Atom 0.002956 -0.000260 -0.003080 15 Atom 0.000795 -0.000090 -0.000037 16 Atom 0.000802 0.000151 0.000085 17 Atom 0.001093 -0.000526 -0.000281 18 Atom 0.000381 -0.000173 -0.000035 19 Atom -0.000163 -0.000981 -0.000014 20 Atom -0.001225 -0.000790 0.000273 21 Atom -0.884557 -0.219683 0.080298 22 Atom -1.676568 -0.438741 0.176383 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.510 -0.182 -0.170 0.3431 0.7153 -0.6087 1 H(1) Bbb -0.0009 -0.497 -0.177 -0.166 -0.0809 0.6682 0.7396 Bcc 0.0019 1.007 0.359 0.336 0.9358 -0.2045 0.2871 Baa -0.0009 -0.115 -0.041 -0.038 0.0516 0.9956 -0.0779 2 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.2229 0.0875 0.9709 Bcc 0.0017 0.226 0.081 0.076 0.9735 -0.0327 0.2264 Baa -0.0007 -0.356 -0.127 -0.119 0.1345 0.8241 -0.5502 3 H(1) Bbb -0.0006 -0.346 -0.124 -0.116 -0.3221 0.5615 0.7622 Bcc 0.0013 0.703 0.251 0.234 0.9371 0.0747 0.3409 Baa -0.0005 -0.288 -0.103 -0.096 0.1066 0.8887 -0.4459 4 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 -0.0741 0.4543 0.8878 Bcc 0.0011 0.567 0.202 0.189 0.9915 -0.0616 0.1143 Baa -0.0015 -0.196 -0.070 -0.066 -0.0795 0.3583 0.9302 5 C(13) Bbb -0.0014 -0.190 -0.068 -0.063 -0.0943 0.9263 -0.3648 Bcc 0.0029 0.386 0.138 0.129 0.9924 0.1167 0.0398 Baa -0.0038 -0.504 -0.180 -0.168 -0.1472 -0.0708 0.9866 6 C(13) Bbb -0.0033 -0.440 -0.157 -0.147 -0.3092 0.9507 0.0221 Bcc 0.0070 0.944 0.337 0.315 0.9395 0.3018 0.1618 Baa -0.0024 -1.262 -0.450 -0.421 -0.4214 0.9045 0.0651 7 H(1) Bbb -0.0021 -1.142 -0.408 -0.381 -0.3414 -0.2247 0.9127 Bcc 0.0045 2.404 0.858 0.802 0.8401 0.3624 0.4035 Baa -0.0053 -2.847 -1.016 -0.950 0.1742 0.9124 -0.3705 8 H(1) Bbb -0.0050 -2.665 -0.951 -0.889 -0.2693 0.4060 0.8733 Bcc 0.0103 5.512 1.967 1.839 0.9472 -0.0523 0.3165 Baa -0.0166 -2.230 -0.796 -0.744 0.4889 -0.5215 0.6993 9 C(13) Bbb -0.0084 -1.132 -0.404 -0.378 0.1933 0.8465 0.4961 Bcc 0.0251 3.363 1.200 1.122 0.8506 0.1073 -0.5147 Baa -0.0082 -4.366 -1.558 -1.456 -0.5677 0.7646 -0.3052 10 H(1) Bbb -0.0047 -2.489 -0.888 -0.830 0.1205 0.4439 0.8879 Bcc 0.0128 6.855 2.446 2.286 0.8143 0.4673 -0.3442 Baa -0.0036 -1.924 -0.687 -0.642 0.4944 -0.2220 0.8404 11 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 0.6085 -0.6020 -0.5170 Bcc 0.0063 3.377 1.205 1.126 0.6207 0.7670 -0.1626 Baa -0.0115 -1.548 -0.552 -0.516 0.8118 -0.4483 0.3742 12 C(13) Bbb -0.0061 -0.820 -0.292 -0.273 -0.3420 0.1545 0.9269 Bcc 0.0176 2.367 0.845 0.790 0.4733 0.8804 0.0279 Baa -0.0087 -4.621 -1.649 -1.541 -0.3400 -0.3062 0.8892 13 H(1) Bbb -0.0069 -3.659 -1.306 -1.221 0.8873 -0.4178 0.1954 Bcc 0.0155 8.280 2.955 2.762 0.3117 0.8554 0.4137 Baa -0.0104 -5.558 -1.983 -1.854 0.9939 -0.1074 -0.0252 14 H(1) Bbb -0.0079 -4.226 -1.508 -1.409 0.0376 0.1152 0.9926 Bcc 0.0183 9.784 3.491 3.264 0.1037 0.9875 -0.1185 Baa -0.0009 -0.121 -0.043 -0.040 -0.2999 0.9313 0.2068 15 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.0992 -0.1851 0.9777 Bcc 0.0018 0.238 0.085 0.079 0.9488 0.3137 -0.0369 Baa -0.0007 -0.373 -0.133 -0.124 -0.3736 0.8457 -0.3811 16 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.2377 0.3098 0.9206 Bcc 0.0014 0.729 0.260 0.243 0.8966 0.4346 0.0853 Baa -0.0010 -0.520 -0.186 -0.173 -0.3421 0.8648 0.3674 17 H(1) Bbb -0.0009 -0.495 -0.176 -0.165 0.3468 -0.2472 0.9048 Bcc 0.0019 1.014 0.362 0.338 0.8733 0.4370 -0.2154 Baa -0.0005 -0.289 -0.103 -0.096 -0.2681 0.7994 -0.5377 18 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.0435 0.5475 0.8357 Bcc 0.0011 0.567 0.202 0.189 0.9624 0.2474 -0.1120 Baa -0.0015 0.111 0.040 0.037 0.1258 0.9113 0.3920 19 O(17) Bbb -0.0014 0.101 0.036 0.034 0.1969 -0.4103 0.8905 Bcc 0.0029 -0.212 -0.076 -0.071 0.9723 -0.0348 -0.2310 Baa -0.0019 -1.011 -0.361 -0.337 0.0679 0.7246 -0.6858 20 H(1) Bbb -0.0017 -0.928 -0.331 -0.310 0.2740 0.6474 0.7112 Bcc 0.0036 1.939 0.692 0.647 0.9593 -0.2362 -0.1546 Baa -0.8463 61.236 21.850 20.426 0.1691 0.1426 0.9752 21 O(17) Bbb -0.7499 54.263 19.362 18.100 0.3918 0.8982 -0.1993 Bcc 1.5962 -115.498 -41.213 -38.526 0.9044 -0.4158 -0.0960 Baa -1.5415 111.540 39.800 37.206 0.3270 0.5370 0.7776 22 O(17) Bbb -1.5070 109.048 38.911 36.374 0.2579 0.7409 -0.6201 Bcc 3.0485 -220.588 -78.711 -73.580 0.9091 -0.4033 -0.1038 --------------------------------------------------------------------------------- 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 -0.000838057 0.002782805 0.001350281 2 6 0.001053347 0.000820568 0.000777107 3 1 0.000897610 -0.001279355 0.002817902 4 1 0.002853849 0.001004867 -0.000883369 5 6 0.000998481 -0.002604035 0.003998888 6 6 -0.000302565 0.000445881 0.000810003 7 1 0.000258470 -0.001543382 0.002756365 8 1 -0.001318557 0.002408417 0.001312857 9 6 -0.000168638 -0.000131269 -0.000876894 10 1 -0.000212547 0.001179112 -0.002798327 11 1 0.000712095 -0.003051857 -0.000927560 12 6 0.001004241 -0.006584084 -0.000140417 13 1 -0.000516203 -0.001206941 0.002899086 14 1 -0.002367273 -0.001357835 -0.001657613 15 6 0.000979745 -0.001442451 -0.000961532 16 1 0.000638639 -0.002294074 0.001934154 17 1 -0.000986151 -0.001569660 -0.002237586 18 1 0.002823653 0.000249414 -0.001299152 19 8 0.002138983 -0.002399004 -0.008773102 20 1 -0.003104320 0.008085063 0.001281473 21 8 0.002098932 -0.001692114 0.017547251 22 8 -0.006643733 0.010179937 -0.016929816 ------------------------------------------------------------------- Cartesian Forces: Max 0.017547251 RMS 0.004096402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020792054 RMS 0.003132438 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 --- 0.00230 0.00286 0.00311 0.00347 0.00462 Eigenvalues --- 0.00812 0.01131 0.03223 0.03485 0.04287 Eigenvalues --- 0.04709 0.04814 0.04905 0.05351 0.05466 Eigenvalues --- 0.05513 0.05556 0.05658 0.05911 0.06510 Eigenvalues --- 0.08482 0.08709 0.11778 0.12294 0.12483 Eigenvalues --- 0.13834 0.15914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16658 Eigenvalues --- 0.21930 0.21947 0.22067 0.25000 0.27857 Eigenvalues --- 0.28851 0.29018 0.29269 0.30082 0.33810 Eigenvalues --- 0.33843 0.34002 0.34006 0.34172 0.34238 Eigenvalues --- 0.34264 0.34272 0.34334 0.34360 0.34449 Eigenvalues --- 0.34469 0.36165 0.39261 0.53907 0.60936 RFO step: Lambda=-2.71832466D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02981273 RMS(Int)= 0.00015136 Iteration 2 RMS(Cart)= 0.00020961 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07326 -0.00314 0.00000 -0.00915 -0.00915 2.06411 R2 2.07040 -0.00315 0.00000 -0.00915 -0.00915 2.06126 R3 2.06771 -0.00311 0.00000 -0.00898 -0.00898 2.05872 R4 2.90315 -0.00657 0.00000 -0.02256 -0.02256 2.88059 R5 2.92453 -0.00773 0.00000 -0.02749 -0.02749 2.89704 R6 2.89446 -0.00659 0.00000 -0.02232 -0.02232 2.87214 R7 2.72570 -0.00945 0.00000 -0.02389 -0.02389 2.70181 R8 2.07652 -0.00315 0.00000 -0.00926 -0.00926 2.06726 R9 2.07596 -0.00301 0.00000 -0.00882 -0.00882 2.06714 R10 2.89965 -0.00695 0.00000 -0.02373 -0.02373 2.87591 R11 2.06887 -0.00302 0.00000 -0.00875 -0.00875 2.06012 R12 2.07320 -0.00325 0.00000 -0.00949 -0.00949 2.06372 R13 2.87800 -0.00661 0.00000 -0.02179 -0.02179 2.85622 R14 2.06873 -0.00314 0.00000 -0.00909 -0.00909 2.05964 R15 2.06546 -0.00316 0.00000 -0.00909 -0.00909 2.05637 R16 2.77125 -0.00957 0.00000 -0.02625 -0.02625 2.74499 R17 2.06931 -0.00302 0.00000 -0.00875 -0.00875 2.06056 R18 2.06578 -0.00284 0.00000 -0.00817 -0.00817 2.05761 R19 2.06727 -0.00308 0.00000 -0.00890 -0.00890 2.05837 R20 1.82816 -0.00868 0.00000 -0.01603 -0.01603 1.81214 R21 2.50207 -0.02079 0.00000 -0.03397 -0.03397 2.46810 A1 1.87886 0.00070 0.00000 0.00401 0.00400 1.88286 A2 1.88970 0.00062 0.00000 0.00428 0.00428 1.89397 A3 1.93591 -0.00066 0.00000 -0.00400 -0.00401 1.93190 A4 1.89348 0.00058 0.00000 0.00342 0.00341 1.89689 A5 1.94250 -0.00073 0.00000 -0.00474 -0.00475 1.93775 A6 1.92177 -0.00042 0.00000 -0.00245 -0.00245 1.91932 A7 1.91385 -0.00002 0.00000 -0.00252 -0.00253 1.91133 A8 1.92734 0.00027 0.00000 0.00120 0.00118 1.92851 A9 1.91126 -0.00001 0.00000 0.00295 0.00294 1.91420 A10 1.96200 -0.00060 0.00000 -0.00624 -0.00624 1.95576 A11 1.91769 0.00005 0.00000 0.00032 0.00033 1.91802 A12 1.82985 0.00034 0.00000 0.00481 0.00481 1.83465 A13 1.89567 0.00072 0.00000 0.00188 0.00186 1.89753 A14 1.88202 0.00046 0.00000 0.00033 0.00033 1.88235 A15 2.00920 -0.00231 0.00000 -0.01218 -0.01219 1.99701 A16 1.85225 -0.00015 0.00000 0.00561 0.00560 1.85784 A17 1.91583 0.00059 0.00000 0.00168 0.00166 1.91749 A18 1.90225 0.00083 0.00000 0.00406 0.00404 1.90629 A19 1.92372 0.00032 0.00000 -0.00091 -0.00092 1.92280 A20 1.93018 0.00032 0.00000 0.00109 0.00110 1.93128 A21 1.97996 -0.00167 0.00000 -0.00879 -0.00880 1.97116 A22 1.86344 -0.00010 0.00000 0.00395 0.00395 1.86738 A23 1.89825 0.00054 0.00000 0.00115 0.00113 1.89938 A24 1.86373 0.00070 0.00000 0.00439 0.00439 1.86812 A25 1.96492 -0.00006 0.00000 -0.00142 -0.00142 1.96350 A26 1.95708 -0.00024 0.00000 -0.00304 -0.00304 1.95404 A27 1.95081 -0.00123 0.00000 -0.00576 -0.00576 1.94505 A28 1.92005 0.00019 0.00000 0.00272 0.00271 1.92275 A29 1.79808 0.00066 0.00000 0.00399 0.00398 1.80207 A30 1.86411 0.00079 0.00000 0.00440 0.00438 1.86849 A31 1.93367 -0.00057 0.00000 -0.00390 -0.00390 1.92977 A32 1.93790 -0.00066 0.00000 -0.00419 -0.00420 1.93370 A33 1.91872 -0.00036 0.00000 -0.00170 -0.00170 1.91702 A34 1.89827 0.00054 0.00000 0.00228 0.00226 1.90053 A35 1.89397 0.00050 0.00000 0.00334 0.00334 1.89731 A36 1.87994 0.00062 0.00000 0.00461 0.00461 1.88454 A37 1.90170 -0.00202 0.00000 -0.01241 -0.01241 1.88929 A38 1.94738 -0.00351 0.00000 -0.01388 -0.01388 1.93350 D1 0.99600 0.00019 0.00000 0.00441 0.00441 1.00041 D2 -3.11583 -0.00041 0.00000 -0.00444 -0.00444 -3.12027 D3 -1.10944 0.00014 0.00000 0.00375 0.00375 -1.10569 D4 -1.09541 0.00023 0.00000 0.00517 0.00517 -1.09024 D5 1.07594 -0.00037 0.00000 -0.00368 -0.00369 1.07226 D6 3.08233 0.00019 0.00000 0.00450 0.00450 3.08683 D7 3.08739 0.00025 0.00000 0.00560 0.00560 3.09298 D8 -1.02445 -0.00034 0.00000 -0.00325 -0.00326 -1.02770 D9 0.98195 0.00021 0.00000 0.00493 0.00493 0.98688 D10 1.02672 0.00014 0.00000 -0.01250 -0.01250 1.01422 D11 -0.97335 -0.00029 0.00000 -0.02019 -0.02018 -0.99354 D12 -3.10082 -0.00016 0.00000 -0.01752 -0.01752 -3.11834 D13 -1.12434 0.00023 0.00000 -0.00786 -0.00787 -1.13221 D14 -3.12441 -0.00020 0.00000 -0.01556 -0.01556 -3.13997 D15 1.03131 -0.00007 0.00000 -0.01289 -0.01289 1.01841 D16 3.12826 0.00014 0.00000 -0.01025 -0.01025 3.11801 D17 1.12819 -0.00029 0.00000 -0.01794 -0.01794 1.11025 D18 -0.99928 -0.00016 0.00000 -0.01527 -0.01527 -1.01455 D19 -1.14098 0.00012 0.00000 0.00251 0.00251 -1.13846 D20 3.03085 0.00027 0.00000 0.00509 0.00509 3.03594 D21 0.95233 0.00016 0.00000 0.00309 0.00309 0.95542 D22 1.00252 -0.00014 0.00000 -0.00430 -0.00429 0.99823 D23 -1.10884 0.00001 0.00000 -0.00172 -0.00172 -1.11056 D24 3.09582 -0.00010 0.00000 -0.00372 -0.00371 3.09211 D25 3.08513 -0.00019 0.00000 -0.00426 -0.00426 3.08087 D26 0.97377 -0.00004 0.00000 -0.00168 -0.00169 0.97208 D27 -1.10475 -0.00015 0.00000 -0.00368 -0.00369 -1.10844 D28 0.99454 -0.00006 0.00000 0.00558 0.00558 1.00012 D29 -1.10857 -0.00005 0.00000 0.00664 0.00664 -1.10193 D30 3.06252 0.00044 0.00000 0.01108 0.01108 3.07360 D31 0.87979 0.00012 0.00000 0.00089 0.00088 0.88067 D32 -1.17667 -0.00014 0.00000 -0.00409 -0.00409 -1.18076 D33 3.01312 -0.00012 0.00000 -0.00452 -0.00452 3.00860 D34 3.02472 -0.00014 0.00000 -0.00420 -0.00421 3.02051 D35 0.96826 -0.00041 0.00000 -0.00918 -0.00918 0.95907 D36 -1.12514 -0.00039 0.00000 -0.00961 -0.00961 -1.13475 D37 -1.23672 0.00049 0.00000 0.00576 0.00576 -1.23096 D38 2.99001 0.00022 0.00000 0.00078 0.00079 2.99079 D39 0.89661 0.00024 0.00000 0.00035 0.00036 0.89697 D40 0.91643 0.00008 0.00000 0.00554 0.00554 0.92197 D41 3.09280 0.00010 0.00000 0.00567 0.00566 3.09846 D42 -1.09766 0.00008 0.00000 0.00518 0.00518 -1.09248 D43 3.06383 -0.00026 0.00000 -0.00082 -0.00082 3.06301 D44 -1.04298 -0.00024 0.00000 -0.00070 -0.00070 -1.04368 D45 1.04975 -0.00026 0.00000 -0.00119 -0.00119 1.04856 D46 -1.21437 0.00024 0.00000 0.00661 0.00662 -1.20775 D47 0.96201 0.00026 0.00000 0.00673 0.00673 0.96874 D48 3.05474 0.00025 0.00000 0.00624 0.00625 3.06098 D49 -1.29162 0.00034 0.00000 0.02488 0.02488 -1.26674 D50 2.87766 0.00064 0.00000 0.02711 0.02712 2.90478 D51 0.85488 -0.00019 0.00000 0.02050 0.02049 0.87536 Item Value Threshold Converged? Maximum Force 0.020792 0.000450 NO RMS Force 0.003132 0.000300 NO Maximum Displacement 0.160738 0.001800 NO RMS Displacement 0.029742 0.001200 NO Predicted change in Energy=-1.375722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.056676 -1.752385 -1.352958 2 6 0 -2.526820 -0.827583 -1.011231 3 1 0 -2.708915 -0.201496 -1.885666 4 1 0 -3.484036 -1.074706 -0.553496 5 6 0 -1.636501 -0.111811 -0.001960 6 6 0 -0.268523 0.168908 -0.634471 7 1 0 -0.415282 0.772344 -1.535054 8 1 0 0.149807 -0.785843 -0.966180 9 6 0 0.724084 0.855928 0.292250 10 1 0 0.781780 0.323966 1.242068 11 1 0 0.400553 1.874664 0.516138 12 6 0 2.112129 0.951828 -0.298170 13 1 0 2.113433 1.405555 -1.289154 14 1 0 2.797880 1.483302 0.358658 15 6 0 -2.307943 1.158667 0.493077 16 1 0 -2.418171 1.875828 -0.320868 17 1 0 -1.726271 1.617593 1.290963 18 1 0 -3.295453 0.924783 0.888762 19 8 0 -1.476405 -0.926747 1.161826 20 1 0 -1.109985 -1.770122 0.889748 21 8 0 2.681137 -0.363780 -0.533585 22 8 0 3.013925 -0.933210 0.593712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092278 0.000000 3 H 1.764780 1.090770 0.000000 4 H 1.770803 1.089428 1.771436 0.000000 5 C 2.166385 1.524344 2.169439 2.155167 0.000000 6 C 2.721228 2.496968 2.767345 3.448573 1.533048 7 H 3.016884 2.700509 2.516356 3.713799 2.150229 8 H 2.439748 2.677332 3.059282 3.668592 2.138910 9 C 4.152425 3.886084 4.200827 4.706475 2.568159 10 H 4.370609 4.165363 4.716331 4.835030 2.754194 11 H 4.763085 4.266674 4.443860 4.993289 2.892075 12 C 5.079792 5.019423 5.205071 5.957273 3.907851 13 H 5.231297 5.157140 5.117957 6.166405 4.245147 14 H 6.079968 5.963994 6.180641 6.843822 4.726327 15 C 3.456184 2.501208 2.769340 2.732484 1.519872 16 H 3.789435 2.792281 2.616945 3.145765 2.159495 17 H 4.296073 3.452515 3.790204 3.706784 2.161145 18 H 3.705010 2.696582 3.051226 2.472575 2.149426 19 O 2.709710 2.415653 3.366344 2.644769 1.429737 20 H 2.434393 2.551376 3.566522 2.864031 1.955084 21 O 5.004645 5.250341 5.559417 6.206059 4.357535 22 O 5.492865 5.769476 6.279619 6.599970 4.759830 6 7 8 9 10 6 C 0.000000 7 H 1.093948 0.000000 8 H 1.093883 1.752396 0.000000 9 C 1.521867 2.155036 2.146824 0.000000 10 H 2.156056 3.057189 2.550965 1.090167 0.000000 11 H 2.163601 2.467404 3.055886 1.092073 1.754130 12 C 2.528551 2.819557 2.704893 1.511444 2.129877 13 H 2.762539 2.618363 2.960129 2.175597 3.057813 14 H 3.480915 3.796843 3.730483 2.167635 2.487797 15 C 2.531842 2.800844 3.457035 3.053714 3.286959 16 H 2.762772 2.589109 3.754388 3.360041 3.884678 17 H 2.816206 3.227927 3.793530 2.753507 2.822442 18 H 3.471871 3.767427 4.270464 4.064141 4.136379 19 O 2.426133 3.359472 2.681945 2.962473 2.582658 20 H 2.605981 3.581398 2.449561 3.258366 2.843959 21 O 2.999071 3.446959 2.602481 2.449438 2.689516 22 O 3.673903 4.381783 3.264682 2.921517 2.642599 11 12 13 14 15 11 H 0.000000 12 C 2.108132 0.000000 13 H 2.532411 1.089916 0.000000 14 H 2.434162 1.088183 1.786000 0.000000 15 C 2.801630 4.495096 4.773455 5.117899 0.000000 16 H 2.940371 4.623625 4.657700 5.274753 1.090402 17 H 2.278117 4.207363 4.630906 4.621166 1.088842 18 H 3.834264 5.536378 5.850684 6.141796 1.089240 19 O 3.433335 4.305603 4.932938 4.972216 2.342570 20 H 3.963051 4.382029 5.022246 5.112556 3.189084 21 O 3.363572 1.452588 2.005920 2.054613 5.316277 22 O 3.836651 2.272016 3.134627 2.437510 5.719122 16 17 18 19 20 16 H 0.000000 17 H 1.772967 0.000000 18 H 1.771247 1.761841 0.000000 19 O 3.307526 2.559840 2.609916 0.000000 20 H 4.058311 3.466612 3.469694 0.958942 0.000000 21 O 5.573511 5.165275 6.277188 4.525098 4.286757 22 O 6.183431 5.427911 6.583877 4.526131 4.218376 21 22 21 O 0.000000 22 O 1.306062 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 2.056842 -1.734924 1.364504 2 6 0 2.523014 -0.811365 1.014082 3 1 0 2.704730 -0.177368 1.882877 4 1 0 3.480136 -1.058948 0.556398 5 6 0 1.628076 -0.107165 0.000764 6 6 0 0.260442 0.174032 0.633807 7 1 0 0.406957 0.785475 1.529013 8 1 0 -0.153832 -0.779376 0.974351 9 6 0 -0.736509 0.849813 -0.296508 10 1 0 -0.794315 0.309743 -1.241732 11 1 0 -0.417033 1.867772 -0.529568 12 6 0 -2.123647 0.945777 0.296030 13 1 0 -2.124479 1.407752 1.283196 14 1 0 -2.812634 1.469346 -0.363754 15 6 0 2.294008 1.161480 -0.506272 16 1 0 2.403411 1.885792 0.301429 17 1 0 1.709060 1.611691 -1.306724 18 1 0 3.281506 0.927760 -0.902082 19 8 0 1.468420 -0.932342 -1.155843 20 1 0 1.105538 -1.774694 -0.875967 21 8 0 -2.687529 -0.369804 0.543613 22 8 0 -3.020664 -0.949786 -0.578189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0168848 0.7709269 0.7384030 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 490.1200021069 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 = 490.1053838068 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003769 -0.000256 -0.001621 Ang= 0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046220761 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000105988 -0.000071319 -0.000094903 2 6 -0.000710627 -0.000097735 -0.000295570 3 1 -0.000073570 -0.000150465 -0.000008238 4 1 -0.000135480 -0.000162247 -0.000225273 5 6 -0.000222952 -0.000908900 0.001936179 6 6 0.000138601 0.000582991 -0.000163103 7 1 0.000177198 -0.000190976 -0.000100364 8 1 0.000065685 0.000031510 -0.000169411 9 6 0.000277599 0.000780454 -0.000182240 10 1 -0.000017828 0.000166511 0.000038068 11 1 0.000044753 -0.000224255 -0.000053830 12 6 0.001090317 -0.001957392 -0.001713541 13 1 -0.000389893 0.000812422 0.000111214 14 1 0.000330204 0.000301988 -0.000224491 15 6 -0.000442565 0.000629815 -0.000088328 16 1 -0.000090558 0.000165129 0.000136161 17 1 -0.000387839 0.000052184 0.000016605 18 1 -0.000067512 0.000255069 0.000043057 19 8 0.000006953 -0.000323430 -0.001716707 20 1 0.000076373 -0.000146144 0.000842585 21 8 0.000867937 0.000425413 0.005843647 22 8 -0.000430808 0.000029376 -0.003931520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843647 RMS 0.001037935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004456353 RMS 0.000714181 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= -1.30D-03 DEPred=-1.38D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3112D-01 Trust test= 9.43D-01 RLast= 1.10D-01 DXMaxT set to 3.31D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00286 0.00310 0.00347 0.00462 Eigenvalues --- 0.00810 0.01130 0.03296 0.03539 0.04329 Eigenvalues --- 0.04754 0.04842 0.04948 0.05377 0.05512 Eigenvalues --- 0.05560 0.05588 0.05682 0.05908 0.06470 Eigenvalues --- 0.08392 0.08584 0.11710 0.12228 0.12391 Eigenvalues --- 0.13805 0.15906 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16234 0.16610 Eigenvalues --- 0.21923 0.22039 0.22230 0.24716 0.28149 Eigenvalues --- 0.28920 0.29161 0.29824 0.32105 0.33821 Eigenvalues --- 0.33884 0.33987 0.34055 0.34181 0.34243 Eigenvalues --- 0.34256 0.34311 0.34350 0.34424 0.34435 Eigenvalues --- 0.35337 0.36604 0.39101 0.53220 0.56604 RFO step: Lambda=-2.06825111D-04 EMin= 2.30803853D-03 Quartic linear search produced a step of -0.05572. Iteration 1 RMS(Cart)= 0.01197614 RMS(Int)= 0.00006096 Iteration 2 RMS(Cart)= 0.00009120 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06411 0.00005 0.00051 -0.00108 -0.00057 2.06354 R2 2.06126 -0.00007 0.00051 -0.00139 -0.00088 2.06037 R3 2.05872 0.00006 0.00050 -0.00102 -0.00052 2.05820 R4 2.88059 0.00124 0.00126 0.00107 0.00233 2.88292 R5 2.89704 0.00229 0.00153 0.00410 0.00564 2.90268 R6 2.87214 0.00139 0.00124 0.00154 0.00278 2.87492 R7 2.70181 -0.00043 0.00133 -0.00419 -0.00286 2.69896 R8 2.06726 -0.00005 0.00052 -0.00135 -0.00083 2.06643 R9 2.06714 0.00005 0.00049 -0.00103 -0.00053 2.06661 R10 2.87591 0.00124 0.00132 0.00090 0.00222 2.87813 R11 2.06012 -0.00005 0.00049 -0.00129 -0.00080 2.05932 R12 2.06372 -0.00023 0.00053 -0.00190 -0.00137 2.06235 R13 2.85622 0.00129 0.00121 0.00117 0.00238 2.85860 R14 2.05964 0.00024 0.00051 -0.00055 -0.00004 2.05960 R15 2.05637 0.00022 0.00051 -0.00059 -0.00009 2.05628 R16 2.74499 -0.00055 0.00146 -0.00490 -0.00344 2.74156 R17 2.06056 0.00002 0.00049 -0.00111 -0.00062 2.05994 R18 2.05761 -0.00017 0.00046 -0.00155 -0.00110 2.05652 R19 2.05837 0.00002 0.00050 -0.00111 -0.00062 2.05775 R20 1.81214 -0.00008 0.00089 -0.00224 -0.00135 1.81079 R21 2.46810 -0.00352 0.00189 -0.00989 -0.00800 2.46010 A1 1.88286 -0.00015 -0.00022 -0.00064 -0.00086 1.88200 A2 1.89397 -0.00025 -0.00024 -0.00083 -0.00107 1.89290 A3 1.93190 0.00011 0.00022 -0.00003 0.00019 1.93210 A4 1.89689 -0.00023 -0.00019 -0.00065 -0.00084 1.89605 A5 1.93775 0.00012 0.00026 0.00005 0.00031 1.93806 A6 1.91932 0.00037 0.00014 0.00202 0.00216 1.92148 A7 1.91133 0.00006 0.00014 -0.00119 -0.00105 1.91028 A8 1.92851 -0.00040 -0.00007 -0.00329 -0.00336 1.92516 A9 1.91420 -0.00006 -0.00016 -0.00122 -0.00138 1.91282 A10 1.95576 0.00025 0.00035 0.00142 0.00176 1.95752 A11 1.91802 -0.00007 -0.00002 0.00107 0.00104 1.91907 A12 1.83465 0.00022 -0.00027 0.00334 0.00307 1.83772 A13 1.89753 -0.00037 -0.00010 0.00097 0.00086 1.89839 A14 1.88235 -0.00053 -0.00002 -0.00266 -0.00267 1.87968 A15 1.99701 0.00169 0.00068 0.00685 0.00752 2.00453 A16 1.85784 0.00014 -0.00031 -0.00282 -0.00314 1.85470 A17 1.91749 -0.00051 -0.00009 -0.00057 -0.00068 1.91680 A18 1.90629 -0.00051 -0.00023 -0.00247 -0.00269 1.90360 A19 1.92280 -0.00015 0.00005 -0.00024 -0.00019 1.92261 A20 1.93128 -0.00026 -0.00006 -0.00110 -0.00117 1.93012 A21 1.97116 0.00077 0.00049 0.00266 0.00315 1.97431 A22 1.86738 0.00007 -0.00022 -0.00083 -0.00105 1.86633 A23 1.89938 -0.00029 -0.00006 -0.00088 -0.00094 1.89844 A24 1.86812 -0.00018 -0.00024 0.00023 -0.00002 1.86810 A25 1.96350 -0.00074 0.00008 -0.00520 -0.00513 1.95837 A26 1.95404 0.00017 0.00017 0.00005 0.00021 1.95425 A27 1.94505 0.00079 0.00032 0.00407 0.00439 1.94944 A28 1.92275 -0.00011 -0.00015 -0.00408 -0.00425 1.91851 A29 1.80207 0.00037 -0.00022 0.00632 0.00611 1.80818 A30 1.86849 -0.00045 -0.00024 -0.00052 -0.00077 1.86772 A31 1.92977 0.00022 0.00022 0.00096 0.00118 1.93095 A32 1.93370 0.00033 0.00023 0.00146 0.00170 1.93540 A33 1.91702 0.00024 0.00009 0.00094 0.00103 1.91805 A34 1.90053 -0.00023 -0.00013 -0.00058 -0.00071 1.89982 A35 1.89731 -0.00026 -0.00019 -0.00122 -0.00140 1.89591 A36 1.88454 -0.00033 -0.00026 -0.00169 -0.00195 1.88260 A37 1.88929 0.00153 0.00069 0.00737 0.00806 1.89735 A38 1.93350 0.00446 0.00077 0.01498 0.01575 1.94925 D1 1.00041 -0.00008 -0.00025 -0.00011 -0.00036 1.00005 D2 -3.12027 0.00001 0.00025 -0.00137 -0.00112 -3.12139 D3 -1.10569 0.00001 -0.00021 0.00008 -0.00013 -1.10582 D4 -1.09024 -0.00004 -0.00029 0.00068 0.00039 -1.08985 D5 1.07226 0.00005 0.00021 -0.00058 -0.00037 1.07189 D6 3.08683 0.00005 -0.00025 0.00087 0.00062 3.08746 D7 3.09298 -0.00007 -0.00031 0.00014 -0.00018 3.09281 D8 -1.02770 0.00002 0.00018 -0.00112 -0.00094 -1.02864 D9 0.98688 0.00002 -0.00027 0.00033 0.00005 0.98693 D10 1.01422 -0.00025 0.00070 -0.00883 -0.00814 1.00608 D11 -0.99354 0.00006 0.00112 -0.00462 -0.00350 -0.99703 D12 -3.11834 -0.00001 0.00098 -0.00402 -0.00304 -3.12138 D13 -1.13221 0.00004 0.00044 -0.00474 -0.00431 -1.13652 D14 -3.13997 0.00035 0.00087 -0.00053 0.00033 -3.13964 D15 1.01841 0.00028 0.00072 0.00006 0.00079 1.01920 D16 3.11801 -0.00034 0.00057 -0.01042 -0.00985 3.10815 D17 1.11025 -0.00003 0.00100 -0.00621 -0.00521 1.10504 D18 -1.01455 -0.00010 0.00085 -0.00561 -0.00476 -1.01931 D19 -1.13846 -0.00005 -0.00014 -0.01130 -0.01144 -1.14991 D20 3.03594 -0.00013 -0.00028 -0.01218 -0.01247 3.02347 D21 0.95542 -0.00008 -0.00017 -0.01160 -0.01178 0.94364 D22 0.99823 -0.00009 0.00024 -0.01420 -0.01397 0.98426 D23 -1.11056 -0.00016 0.00010 -0.01508 -0.01499 -1.12555 D24 3.09211 -0.00011 0.00021 -0.01450 -0.01430 3.07781 D25 3.08087 0.00010 0.00024 -0.01009 -0.00985 3.07102 D26 0.97208 0.00002 0.00009 -0.01097 -0.01087 0.96121 D27 -1.10844 0.00008 0.00021 -0.01039 -0.01018 -1.11862 D28 1.00012 0.00019 -0.00031 0.00767 0.00736 1.00748 D29 -1.10193 0.00021 -0.00037 0.00924 0.00887 -1.09306 D30 3.07360 -0.00018 -0.00062 0.00504 0.00442 3.07802 D31 0.88067 -0.00020 -0.00005 -0.01748 -0.01754 0.86314 D32 -1.18076 -0.00004 0.00023 -0.01562 -0.01540 -1.19616 D33 3.00860 -0.00015 0.00025 -0.01694 -0.01669 2.99191 D34 3.02051 0.00013 0.00023 -0.01172 -0.01149 3.00902 D35 0.95907 0.00029 0.00051 -0.00986 -0.00935 0.94972 D36 -1.13475 0.00019 0.00054 -0.01118 -0.01064 -1.14540 D37 -1.23096 -0.00029 -0.00032 -0.01688 -0.01720 -1.24815 D38 2.99079 -0.00013 -0.00004 -0.01502 -0.01506 2.97573 D39 0.89697 -0.00023 -0.00002 -0.01633 -0.01635 0.88061 D40 0.92197 0.00033 -0.00031 0.00695 0.00663 0.92860 D41 3.09846 -0.00025 -0.00032 -0.00249 -0.00280 3.09566 D42 -1.09248 -0.00017 -0.00029 -0.00032 -0.00060 -1.09308 D43 3.06301 0.00046 0.00005 0.00780 0.00784 3.07085 D44 -1.04368 -0.00013 0.00004 -0.00164 -0.00160 -1.04528 D45 1.04856 -0.00004 0.00007 0.00054 0.00061 1.04917 D46 -1.20775 0.00030 -0.00037 0.00651 0.00613 -1.20162 D47 0.96874 -0.00028 -0.00038 -0.00293 -0.00331 0.96544 D48 3.06098 -0.00020 -0.00035 -0.00076 -0.00110 3.05988 D49 -1.26674 -0.00012 -0.00139 0.01545 0.01408 -1.25266 D50 2.90478 0.00014 -0.00151 0.01577 0.01424 2.91902 D51 0.87536 0.00028 -0.00114 0.01768 0.01654 0.89190 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.041769 0.001800 NO RMS Displacement 0.011951 0.001200 NO Predicted change in Energy=-1.074717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.053965 -1.748256 -1.358082 2 6 0 -2.527075 -0.827084 -1.011643 3 1 0 -2.711522 -0.198323 -1.883077 4 1 0 -3.483624 -1.080725 -0.556737 5 6 0 -1.638134 -0.112226 0.001344 6 6 0 -0.269245 0.176047 -0.633029 7 1 0 -0.418787 0.775538 -1.535252 8 1 0 0.150772 -0.777547 -0.965002 9 6 0 0.729595 0.866577 0.286286 10 1 0 0.782199 0.346069 1.242238 11 1 0 0.412756 1.889197 0.498190 12 6 0 2.121071 0.946607 -0.301644 13 1 0 2.123474 1.395878 -1.294631 14 1 0 2.808002 1.483143 0.349736 15 6 0 -2.318038 1.154431 0.499136 16 1 0 -2.420956 1.878320 -0.309352 17 1 0 -1.748280 1.608680 1.307434 18 1 0 -3.309502 0.916984 0.881697 19 8 0 -1.475754 -0.932552 1.159156 20 1 0 -1.100895 -1.772533 0.890617 21 8 0 2.686775 -0.371029 -0.521981 22 8 0 3.004883 -0.951512 0.599003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091976 0.000000 3 H 1.763603 1.090302 0.000000 4 H 1.769654 1.089155 1.770297 0.000000 5 C 2.167383 1.525575 2.170396 2.157609 0.000000 6 C 2.722843 2.499483 2.769024 3.452177 1.536031 7 H 3.012430 2.699526 2.515158 3.714354 2.153151 8 H 2.440831 2.678711 3.061224 3.669800 2.139314 9 C 4.158066 3.893457 4.204930 4.717403 2.577866 10 H 4.380832 4.172237 4.719115 4.844512 2.758236 11 H 4.770904 4.277895 4.448516 5.011495 2.908385 12 C 5.080283 5.025469 5.212078 5.965547 3.917213 13 H 5.228825 5.162291 5.124933 6.173945 4.254836 14 H 6.082541 5.971059 6.186916 6.854171 4.736529 15 C 3.456094 2.500509 2.767619 2.733016 1.521343 16 H 3.792963 2.797085 2.621734 3.153793 2.161392 17 H 4.297376 3.452186 3.791103 3.703978 2.163220 18 H 3.700877 2.690483 3.040636 2.467844 2.151224 19 O 2.708540 2.414284 3.364729 2.645333 1.428226 20 H 2.442454 2.558605 3.572903 2.872426 1.958584 21 O 5.007038 5.256613 5.569921 6.211175 4.364136 22 O 5.482420 5.763005 6.277365 6.591900 4.755965 6 7 8 9 10 6 C 0.000000 7 H 1.093507 0.000000 8 H 1.093600 1.749759 0.000000 9 C 1.523041 2.155242 2.145671 0.000000 10 H 2.156634 3.056347 2.555997 1.089743 0.000000 11 H 2.163254 2.463044 3.053046 1.091349 1.752524 12 C 2.533217 2.828769 2.700894 1.512703 2.129976 13 H 2.766009 2.627892 2.953640 2.173098 3.055621 14 H 3.484792 3.803426 3.728287 2.168860 2.488649 15 C 2.537043 2.808816 3.459951 3.068589 3.288939 16 H 2.762673 2.593769 3.754636 3.362199 3.874974 17 H 2.829378 3.246928 3.803215 2.780886 2.828739 18 H 3.476572 3.770661 4.272614 4.083058 4.147041 19 O 2.428288 3.360741 2.679862 2.976967 2.596175 20 H 2.609618 3.583682 2.449487 3.268151 2.856248 21 O 3.008268 3.462058 2.606307 2.452655 2.693345 22 O 3.675487 4.388538 3.259191 2.929194 2.652884 11 12 13 14 15 11 H 0.000000 12 C 2.108684 0.000000 13 H 2.526683 1.089895 0.000000 14 H 2.433952 1.088136 1.783293 0.000000 15 C 2.827918 4.515543 4.796137 5.138741 0.000000 16 H 2.946552 4.636611 4.674973 5.285127 1.090073 17 H 2.324574 4.242564 4.669744 4.657537 1.088261 18 H 3.866198 5.558084 5.872221 6.166634 1.088914 19 O 3.459135 4.313041 4.939342 4.984105 2.345329 20 H 3.981634 4.381355 5.021025 5.115804 3.194028 21 O 3.364600 1.450770 2.009044 2.052447 5.330841 22 O 3.846935 2.279286 3.142128 2.455288 5.725248 16 17 18 19 20 16 H 0.000000 17 H 1.771777 0.000000 18 H 1.769824 1.759861 0.000000 19 O 3.309218 2.560101 2.619237 0.000000 20 H 4.063399 3.467773 3.480162 0.958228 0.000000 21 O 5.585132 5.189963 6.291631 4.524176 4.278561 22 O 6.186500 5.445091 6.591104 4.515555 4.197205 21 22 21 O 0.000000 22 O 1.301828 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 2.051304 -1.717957 1.387932 2 6 0 2.521913 -0.802414 1.023623 3 1 0 2.707123 -0.157470 1.882985 4 1 0 3.477919 -1.062586 0.571272 5 6 0 1.629379 -0.107850 -0.000263 6 6 0 0.261368 0.189477 0.631824 7 1 0 0.411798 0.805656 1.522583 8 1 0 -0.156119 -0.758649 0.982142 9 6 0 -0.740810 0.861231 -0.297712 10 1 0 -0.794569 0.323216 -1.243857 11 1 0 -0.426362 1.880380 -0.529012 12 6 0 -2.131120 0.949459 0.291802 13 1 0 -2.132152 1.416827 1.276403 14 1 0 -2.820505 1.472721 -0.367732 15 6 0 2.305797 1.150726 -0.522690 16 1 0 2.409159 1.889481 0.272180 17 1 0 1.733388 1.589059 -1.337874 18 1 0 3.296849 0.908135 -0.903084 19 8 0 1.465956 -0.949529 -1.142498 20 1 0 1.093271 -1.785139 -0.857784 21 8 0 -2.693860 -0.364958 0.537495 22 8 0 -3.013378 -0.966445 -0.571955 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0054483 0.7699220 0.7363236 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 489.7035206871 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 = 489.6889123110 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005240 0.000323 0.000174 Ang= 0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046320861 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059274 -0.000233333 -0.000112383 2 6 -0.000058918 0.000018974 -0.000391858 3 1 -0.000113492 0.000098891 -0.000248578 4 1 -0.000159397 -0.000063890 0.000107905 5 6 0.000144906 -0.000568717 0.000772424 6 6 0.000069277 0.000067200 -0.000130969 7 1 -0.000066572 0.000107873 -0.000200452 8 1 0.000037874 -0.000314532 -0.000166510 9 6 -0.000348535 0.000100829 0.000298554 10 1 -0.000072427 -0.000149177 0.000335324 11 1 -0.000119848 0.000304182 0.000108874 12 6 0.000284237 -0.000938534 0.000016550 13 1 0.000149049 -0.000100074 -0.000202025 14 1 0.000174418 0.000419900 0.000245983 15 6 0.000128938 0.000042853 -0.000010715 16 1 -0.000018029 0.000123561 -0.000154217 17 1 0.000286427 0.000170894 0.000227226 18 1 -0.000257574 0.000011553 0.000113069 19 8 -0.000221716 0.000768383 -0.000136181 20 1 0.000291821 -0.000420866 -0.000046053 21 8 0.000110068 0.000120452 -0.000067602 22 8 -0.000299781 0.000433576 -0.000358364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938534 RMS 0.000273784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671970 RMS 0.000207992 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= -1.00D-04 DEPred=-1.07D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 5.5687D-01 2.1776D-01 Trust test= 9.31D-01 RLast= 7.26D-02 DXMaxT set to 3.31D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00286 0.00312 0.00354 0.00462 Eigenvalues --- 0.00779 0.01116 0.03268 0.03521 0.04308 Eigenvalues --- 0.04758 0.04828 0.04922 0.05333 0.05509 Eigenvalues --- 0.05551 0.05575 0.05671 0.05998 0.06597 Eigenvalues --- 0.08420 0.08669 0.11735 0.12257 0.12437 Eigenvalues --- 0.14061 0.15741 0.15964 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16204 0.16622 Eigenvalues --- 0.21862 0.21950 0.22543 0.26763 0.28609 Eigenvalues --- 0.29114 0.29234 0.30161 0.30638 0.33821 Eigenvalues --- 0.33878 0.33996 0.34057 0.34185 0.34243 Eigenvalues --- 0.34277 0.34307 0.34351 0.34428 0.34439 Eigenvalues --- 0.35428 0.37237 0.39326 0.53212 0.54616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.24336691D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94090 0.05910 Iteration 1 RMS(Cart)= 0.00482480 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 0.00026 0.00003 0.00059 0.00063 2.06416 R2 2.06037 0.00027 0.00005 0.00058 0.00063 2.06100 R3 2.05820 0.00020 0.00003 0.00043 0.00046 2.05867 R4 2.88292 0.00067 -0.00014 0.00251 0.00237 2.88529 R5 2.90268 -0.00002 -0.00033 0.00082 0.00049 2.90316 R6 2.87492 0.00028 -0.00016 0.00132 0.00115 2.87607 R7 2.69896 -0.00034 0.00017 -0.00135 -0.00118 2.69778 R8 2.06643 0.00023 0.00005 0.00048 0.00053 2.06696 R9 2.06661 0.00034 0.00003 0.00083 0.00086 2.06746 R10 2.87813 0.00024 -0.00013 0.00107 0.00094 2.87907 R11 2.05932 0.00036 0.00005 0.00083 0.00088 2.06019 R12 2.06235 0.00034 0.00008 0.00069 0.00077 2.06312 R13 2.85860 0.00052 -0.00014 0.00196 0.00182 2.86042 R14 2.05960 0.00014 0.00000 0.00036 0.00036 2.05997 R15 2.05628 0.00046 0.00001 0.00122 0.00123 2.05751 R16 2.74156 -0.00051 0.00020 -0.00197 -0.00177 2.73979 R17 2.05994 0.00020 0.00004 0.00042 0.00045 2.06039 R18 2.05652 0.00039 0.00006 0.00085 0.00092 2.05743 R19 2.05775 0.00027 0.00004 0.00061 0.00065 2.05840 R20 1.81079 0.00050 0.00008 0.00059 0.00067 1.81146 R21 2.46010 -0.00057 0.00047 -0.00231 -0.00183 2.45827 A1 1.88200 -0.00008 0.00005 -0.00030 -0.00025 1.88175 A2 1.89290 -0.00003 0.00006 -0.00060 -0.00054 1.89236 A3 1.93210 0.00007 -0.00001 0.00045 0.00044 1.93254 A4 1.89605 -0.00003 0.00005 -0.00035 -0.00030 1.89575 A5 1.93806 0.00013 -0.00002 0.00096 0.00094 1.93900 A6 1.92148 -0.00007 -0.00013 -0.00021 -0.00033 1.92115 A7 1.91028 0.00001 0.00006 0.00012 0.00018 1.91045 A8 1.92516 0.00019 0.00020 0.00083 0.00103 1.92619 A9 1.91282 0.00009 0.00008 0.00201 0.00209 1.91491 A10 1.95752 -0.00025 -0.00010 -0.00248 -0.00259 1.95494 A11 1.91907 0.00003 -0.00006 -0.00017 -0.00023 1.91883 A12 1.83772 -0.00006 -0.00018 -0.00022 -0.00040 1.83732 A13 1.89839 0.00017 -0.00005 0.00004 -0.00001 1.89838 A14 1.87968 0.00015 0.00016 0.00021 0.00037 1.88005 A15 2.00453 -0.00065 -0.00044 -0.00175 -0.00219 2.00233 A16 1.85470 -0.00011 0.00019 -0.00027 -0.00008 1.85462 A17 1.91680 0.00019 0.00004 0.00030 0.00034 1.91714 A18 1.90360 0.00028 0.00016 0.00156 0.00172 1.90532 A19 1.92261 -0.00002 0.00001 -0.00019 -0.00018 1.92243 A20 1.93012 0.00002 0.00007 -0.00034 -0.00027 1.92985 A21 1.97431 -0.00008 -0.00019 0.00026 0.00008 1.97439 A22 1.86633 -0.00004 0.00006 -0.00061 -0.00055 1.86578 A23 1.89844 0.00010 0.00006 0.00079 0.00085 1.89929 A24 1.86810 0.00002 0.00000 0.00006 0.00006 1.86816 A25 1.95837 0.00017 0.00030 -0.00013 0.00017 1.95854 A26 1.95425 -0.00021 -0.00001 -0.00075 -0.00077 1.95348 A27 1.94944 0.00023 -0.00026 0.00185 0.00159 1.95104 A28 1.91851 -0.00002 0.00025 -0.00131 -0.00106 1.91745 A29 1.80818 -0.00030 -0.00036 -0.00144 -0.00180 1.80637 A30 1.86772 0.00013 0.00005 0.00183 0.00188 1.86960 A31 1.93095 -0.00003 -0.00007 -0.00016 -0.00023 1.93071 A32 1.93540 -0.00010 -0.00010 -0.00038 -0.00048 1.93493 A33 1.91805 0.00014 -0.00006 0.00122 0.00116 1.91921 A34 1.89982 0.00001 0.00004 -0.00049 -0.00045 1.89937 A35 1.89591 -0.00004 0.00008 -0.00027 -0.00019 1.89572 A36 1.88260 0.00001 0.00012 0.00007 0.00018 1.88278 A37 1.89735 0.00015 -0.00048 0.00220 0.00172 1.89907 A38 1.94925 -0.00065 -0.00093 0.00017 -0.00076 1.94849 D1 1.00005 0.00011 0.00002 -0.00116 -0.00114 0.99891 D2 -3.12139 -0.00007 0.00007 -0.00365 -0.00359 -3.12498 D3 -1.10582 0.00002 0.00001 -0.00228 -0.00227 -1.10809 D4 -1.08985 0.00007 -0.00002 -0.00171 -0.00174 -1.09159 D5 1.07189 -0.00011 0.00002 -0.00420 -0.00418 1.06770 D6 3.08746 -0.00002 -0.00004 -0.00283 -0.00286 3.08459 D7 3.09281 0.00007 0.00001 -0.00176 -0.00175 3.09106 D8 -1.02864 -0.00011 0.00006 -0.00425 -0.00419 -1.03283 D9 0.98693 -0.00002 0.00000 -0.00287 -0.00287 0.98406 D10 1.00608 0.00001 0.00048 -0.00534 -0.00486 1.00122 D11 -0.99703 -0.00002 0.00021 -0.00516 -0.00495 -1.00198 D12 -3.12138 -0.00007 0.00018 -0.00616 -0.00598 -3.12736 D13 -1.13652 -0.00007 0.00025 -0.00479 -0.00454 -1.14106 D14 -3.13964 -0.00010 -0.00002 -0.00461 -0.00463 3.13891 D15 1.01920 -0.00014 -0.00005 -0.00562 -0.00566 1.01354 D16 3.10815 0.00014 0.00058 -0.00289 -0.00231 3.10584 D17 1.10504 0.00011 0.00031 -0.00271 -0.00240 1.10263 D18 -1.01931 0.00006 0.00028 -0.00372 -0.00344 -1.02274 D19 -1.14991 0.00006 0.00068 0.00411 0.00478 -1.14512 D20 3.02347 0.00012 0.00074 0.00508 0.00582 3.02929 D21 0.94364 0.00008 0.00070 0.00445 0.00515 0.94879 D22 0.98426 0.00003 0.00083 0.00313 0.00395 0.98821 D23 -1.12555 0.00009 0.00089 0.00410 0.00499 -1.12056 D24 3.07781 0.00005 0.00085 0.00347 0.00432 3.08213 D25 3.07102 -0.00011 0.00058 0.00143 0.00201 3.07303 D26 0.96121 -0.00005 0.00064 0.00241 0.00305 0.96426 D27 -1.11862 -0.00009 0.00060 0.00178 0.00238 -1.11624 D28 1.00748 0.00001 -0.00043 0.00605 0.00562 1.01309 D29 -1.09306 -0.00007 -0.00052 0.00475 0.00422 -1.08883 D30 3.07802 0.00025 -0.00026 0.00793 0.00767 3.08568 D31 0.86314 -0.00001 0.00104 -0.00035 0.00069 0.86383 D32 -1.19616 0.00004 0.00091 0.00074 0.00165 -1.19451 D33 2.99191 0.00005 0.00099 0.00072 0.00171 2.99361 D34 3.00902 -0.00010 0.00068 -0.00133 -0.00065 3.00837 D35 0.94972 -0.00006 0.00055 -0.00025 0.00030 0.95003 D36 -1.14540 -0.00005 0.00063 -0.00027 0.00036 -1.14503 D37 -1.24815 0.00003 0.00102 -0.00059 0.00042 -1.24773 D38 2.97573 0.00008 0.00089 0.00049 0.00138 2.97711 D39 0.88061 0.00009 0.00097 0.00047 0.00144 0.88205 D40 0.92860 -0.00002 -0.00039 0.00032 -0.00007 0.92853 D41 3.09566 -0.00008 0.00017 -0.00210 -0.00193 3.09373 D42 -1.09308 0.00010 0.00004 0.00102 0.00105 -1.09203 D43 3.07085 -0.00003 -0.00046 0.00083 0.00036 3.07122 D44 -1.04528 -0.00009 0.00009 -0.00159 -0.00149 -1.04677 D45 1.04917 0.00009 -0.00004 0.00153 0.00149 1.05066 D46 -1.20162 -0.00002 -0.00036 0.00053 0.00017 -1.20145 D47 0.96544 -0.00007 0.00020 -0.00188 -0.00169 0.96375 D48 3.05988 0.00011 0.00007 0.00123 0.00130 3.06118 D49 -1.25266 0.00012 -0.00083 0.00913 0.00829 -1.24437 D50 2.91902 -0.00002 -0.00084 0.00920 0.00836 2.92738 D51 0.89190 0.00009 -0.00098 0.01057 0.00960 0.90150 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.021676 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-1.125888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.058938 -1.747870 -1.363767 2 6 0 -2.530123 -0.826665 -1.013765 3 1 0 -2.716133 -0.195629 -1.883640 4 1 0 -3.486219 -1.080760 -0.557574 5 6 0 -1.638072 -0.115110 0.000703 6 6 0 -0.268858 0.171822 -0.634200 7 1 0 -0.418313 0.769449 -1.538012 8 1 0 0.151774 -0.782719 -0.964163 9 6 0 0.727364 0.866047 0.286001 10 1 0 0.778753 0.347236 1.243471 11 1 0 0.407630 1.888622 0.495854 12 6 0 2.120495 0.948425 -0.300162 13 1 0 2.123685 1.396332 -1.293973 14 1 0 2.804494 1.489492 0.351641 15 6 0 -2.312474 1.154533 0.500231 16 1 0 -2.416693 1.877845 -0.308930 17 1 0 -1.736810 1.608397 1.305207 18 1 0 -3.303310 0.921433 0.888035 19 8 0 -1.475886 -0.935035 1.158057 20 1 0 -1.098183 -1.774763 0.891448 21 8 0 2.690499 -0.366448 -0.519765 22 8 0 2.999067 -0.948949 0.601713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092308 0.000000 3 H 1.763980 1.090637 0.000000 4 H 1.769778 1.089401 1.770576 0.000000 5 C 2.169058 1.526830 2.172429 2.158657 0.000000 6 C 2.724311 2.500873 2.772233 3.453440 1.536288 7 H 3.009802 2.698547 2.516110 3.714374 2.153578 8 H 2.445086 2.682715 3.068387 3.672755 2.140144 9 C 4.161463 3.894340 4.206206 4.717621 2.576694 10 H 4.386302 4.173945 4.720991 4.844886 2.756679 11 H 4.771396 4.275760 4.445671 5.008892 2.906030 12 C 5.086150 5.028759 5.216247 5.968173 3.917711 13 H 5.233088 5.165090 5.128926 6.176511 4.255756 14 H 6.089015 5.973864 6.189785 6.856087 4.736486 15 C 3.458716 2.502938 2.769245 2.737364 1.521952 16 H 3.792951 2.797147 2.620815 3.155797 2.161942 17 H 4.300200 3.454924 3.792404 3.709710 2.163783 18 H 3.707324 2.696387 3.045453 2.476291 2.152858 19 O 2.712978 2.416603 3.367025 2.646897 1.427603 20 H 2.451482 2.564990 3.579460 2.878196 1.959427 21 O 5.017750 5.264098 5.578621 6.217999 4.366989 22 O 5.484961 5.761654 6.277577 6.589404 4.749690 6 7 8 9 10 6 C 0.000000 7 H 1.093788 0.000000 8 H 1.094054 1.750294 0.000000 9 C 1.523540 2.156138 2.147707 0.000000 10 H 2.157291 3.057430 2.558036 1.090208 0.000000 11 H 2.163807 2.464009 3.055024 1.091754 1.752864 12 C 2.534502 2.830168 2.704371 1.513667 2.131784 13 H 2.767487 2.629504 2.957274 2.174220 3.057460 14 H 3.486205 3.804699 3.732454 2.169669 2.490730 15 C 2.535552 2.809015 3.459756 3.061002 3.280217 16 H 2.762157 2.594745 3.755656 3.356005 3.868280 17 H 2.824877 3.244404 3.799240 2.768035 2.814675 18 H 3.476639 3.772533 4.274620 4.075763 4.137545 19 O 2.427804 3.360434 2.678861 2.976354 2.595170 20 H 2.608557 3.582947 2.447414 3.266965 2.854766 21 O 3.010087 3.462919 2.610728 2.454018 2.696872 22 O 3.669187 4.382899 3.253718 2.924811 2.649857 11 12 13 14 15 11 H 0.000000 12 C 2.109862 0.000000 13 H 2.527978 1.090087 0.000000 14 H 2.434144 1.088786 1.783318 0.000000 15 C 2.817423 4.509360 4.791361 5.130072 0.000000 16 H 2.936766 4.631412 4.670888 5.277117 1.090313 17 H 2.309156 4.229844 4.658769 4.641860 1.088747 18 H 3.854911 5.552496 5.868472 6.157571 1.089258 19 O 3.458205 4.313674 4.940104 4.985006 2.344975 20 H 3.980496 4.381276 5.021189 5.116409 3.195047 21 O 3.365756 1.449835 2.007005 2.053499 5.327619 22 O 3.844289 2.277124 3.140105 2.458941 5.713790 16 17 18 19 20 16 H 0.000000 17 H 1.772084 0.000000 18 H 1.770180 1.760647 0.000000 19 O 3.308997 2.561011 2.618943 0.000000 20 H 4.064593 3.467680 3.483111 0.958584 0.000000 21 O 5.582537 5.179923 6.290174 4.527377 4.281237 22 O 6.176608 5.428024 6.580293 4.509425 4.189674 21 22 21 O 0.000000 22 O 1.300859 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 2.059253 -1.715350 1.391873 2 6 0 2.526502 -0.799129 1.023968 3 1 0 2.713040 -0.151969 1.881800 4 1 0 3.482068 -1.058415 0.569591 5 6 0 1.629262 -0.108720 -0.000486 6 6 0 0.260996 0.185326 0.633205 7 1 0 0.411184 0.799581 1.525678 8 1 0 -0.155653 -0.764428 0.981525 9 6 0 -0.740085 0.859780 -0.296377 10 1 0 -0.792613 0.323670 -1.244206 11 1 0 -0.424200 1.879404 -0.525530 12 6 0 -2.131762 0.948356 0.292332 13 1 0 -2.133483 1.414058 1.277933 14 1 0 -2.819360 1.475478 -0.367067 15 6 0 2.298190 1.153822 -0.524758 16 1 0 2.402469 1.891896 0.270953 17 1 0 1.718757 1.591337 -1.336058 18 1 0 3.288628 0.916867 -0.911239 19 8 0 1.466310 -0.949835 -1.142424 20 1 0 1.092043 -1.785802 -0.859639 21 8 0 -2.696963 -0.364121 0.537231 22 8 0 -3.006941 -0.967662 -0.572673 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0040162 0.7704364 0.7368755 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 489.7333974693 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 = 489.7187824897 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000128 -0.000456 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046331912 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037867 -0.000034371 0.000022622 2 6 0.000064860 0.000047113 0.000018344 3 1 0.000009403 0.000050879 0.000003798 4 1 -0.000040941 -0.000004013 0.000064173 5 6 0.000064916 -0.000140296 0.000224689 6 6 0.000072209 0.000044273 -0.000128101 7 1 -0.000006007 0.000024675 -0.000028873 8 1 0.000017782 -0.000039709 -0.000014769 9 6 -0.000004614 -0.000033529 0.000093281 10 1 0.000004328 -0.000033105 0.000015696 11 1 0.000062919 0.000040091 -0.000042947 12 6 -0.000076387 -0.000171448 -0.000021891 13 1 -0.000001310 0.000008956 -0.000043615 14 1 0.000011538 0.000065897 0.000055024 15 6 -0.000037563 -0.000022774 0.000007607 16 1 -0.000003683 0.000017339 -0.000053335 17 1 0.000012015 -0.000021401 0.000024588 18 1 -0.000045936 -0.000020128 0.000006738 19 8 -0.000246008 0.000206893 -0.000086289 20 1 0.000124334 -0.000059294 -0.000081227 21 8 -0.000089603 0.000303080 -0.000489253 22 8 0.000069880 -0.000229128 0.000453741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489253 RMS 0.000118803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511161 RMS 0.000067126 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= -1.11D-05 DEPred=-1.13D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.5687D-01 8.7403D-02 Trust test= 9.82D-01 RLast= 2.91D-02 DXMaxT set to 3.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00285 0.00310 0.00359 0.00462 Eigenvalues --- 0.00680 0.01061 0.03297 0.03517 0.04309 Eigenvalues --- 0.04759 0.04848 0.04906 0.05331 0.05501 Eigenvalues --- 0.05557 0.05573 0.05664 0.06012 0.07001 Eigenvalues --- 0.08462 0.08662 0.11746 0.12236 0.12435 Eigenvalues --- 0.13900 0.15908 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.16444 0.16699 Eigenvalues --- 0.21755 0.22011 0.22611 0.26614 0.28567 Eigenvalues --- 0.29166 0.29582 0.30146 0.31000 0.33773 Eigenvalues --- 0.33831 0.33965 0.34060 0.34122 0.34193 Eigenvalues --- 0.34245 0.34303 0.34317 0.34361 0.34442 Eigenvalues --- 0.34726 0.37123 0.39012 0.53631 0.59309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.34498105D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96540 0.03402 0.00059 Iteration 1 RMS(Cart)= 0.00464966 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 0.00004 -0.00002 0.00022 0.00020 2.06436 R2 2.06100 0.00002 -0.00002 0.00017 0.00015 2.06116 R3 2.05867 0.00006 -0.00002 0.00025 0.00024 2.05891 R4 2.88529 -0.00014 -0.00008 0.00000 -0.00009 2.88520 R5 2.90316 0.00011 -0.00002 0.00050 0.00048 2.90364 R6 2.87607 -0.00001 -0.00004 0.00019 0.00015 2.87622 R7 2.69778 -0.00023 0.00004 -0.00086 -0.00081 2.69697 R8 2.06696 0.00004 -0.00002 0.00019 0.00018 2.06714 R9 2.06746 0.00005 -0.00003 0.00028 0.00025 2.06772 R10 2.87907 -0.00002 -0.00003 0.00011 0.00008 2.87915 R11 2.06019 0.00003 -0.00003 0.00024 0.00021 2.06040 R12 2.06312 0.00001 -0.00003 0.00016 0.00013 2.06325 R13 2.86042 -0.00006 -0.00006 0.00015 0.00009 2.86051 R14 2.05997 0.00004 -0.00001 0.00018 0.00017 2.06013 R15 2.05751 0.00007 -0.00004 0.00043 0.00039 2.05790 R16 2.73979 -0.00007 0.00006 -0.00060 -0.00054 2.73926 R17 2.06039 0.00005 -0.00002 0.00022 0.00020 2.06060 R18 2.05743 0.00001 -0.00003 0.00020 0.00017 2.05760 R19 2.05840 0.00005 -0.00002 0.00025 0.00022 2.05862 R20 1.81146 0.00012 -0.00002 0.00032 0.00030 1.81176 R21 2.45827 0.00051 0.00007 0.00032 0.00039 2.45866 A1 1.88175 0.00005 0.00001 0.00033 0.00034 1.88209 A2 1.89236 0.00003 0.00002 0.00002 0.00004 1.89240 A3 1.93254 -0.00003 -0.00002 -0.00011 -0.00013 1.93241 A4 1.89575 0.00004 0.00001 0.00016 0.00017 1.89592 A5 1.93900 -0.00004 -0.00003 -0.00003 -0.00006 1.93894 A6 1.92115 -0.00004 0.00001 -0.00036 -0.00035 1.92080 A7 1.91045 -0.00005 -0.00001 -0.00039 -0.00039 1.91006 A8 1.92619 -0.00003 -0.00003 -0.00026 -0.00029 1.92590 A9 1.91491 0.00000 -0.00007 0.00002 -0.00005 1.91486 A10 1.95494 0.00009 0.00009 0.00028 0.00037 1.95530 A11 1.91883 0.00003 0.00001 0.00041 0.00042 1.91926 A12 1.83732 -0.00002 0.00001 -0.00005 -0.00004 1.83728 A13 1.89838 0.00000 0.00000 0.00032 0.00032 1.89870 A14 1.88005 -0.00001 -0.00001 -0.00030 -0.00031 1.87974 A15 2.00233 0.00001 0.00007 -0.00031 -0.00024 2.00210 A16 1.85462 0.00000 0.00000 -0.00004 -0.00004 1.85459 A17 1.91714 0.00001 -0.00001 0.00045 0.00044 1.91758 A18 1.90532 -0.00002 -0.00006 -0.00013 -0.00018 1.90514 A19 1.92243 0.00000 0.00001 0.00001 0.00002 1.92245 A20 1.92985 0.00005 0.00001 0.00030 0.00030 1.93016 A21 1.97439 -0.00005 0.00000 -0.00032 -0.00032 1.97406 A22 1.86578 0.00001 0.00002 0.00031 0.00033 1.86610 A23 1.89929 0.00002 -0.00003 0.00021 0.00018 1.89946 A24 1.86816 -0.00004 0.00000 -0.00049 -0.00049 1.86767 A25 1.95854 0.00002 0.00000 0.00013 0.00013 1.95867 A26 1.95348 -0.00007 0.00003 -0.00063 -0.00061 1.95288 A27 1.95104 0.00002 -0.00006 0.00049 0.00043 1.95146 A28 1.91745 0.00001 0.00004 -0.00025 -0.00021 1.91723 A29 1.80637 -0.00002 0.00006 -0.00036 -0.00030 1.80607 A30 1.86960 0.00004 -0.00006 0.00068 0.00061 1.87021 A31 1.93071 -0.00002 0.00001 -0.00016 -0.00015 1.93056 A32 1.93493 -0.00002 0.00002 -0.00018 -0.00016 1.93476 A33 1.91921 -0.00001 -0.00004 0.00013 0.00009 1.91930 A34 1.89937 0.00003 0.00002 0.00017 0.00018 1.89956 A35 1.89572 0.00001 0.00001 -0.00003 -0.00002 1.89570 A36 1.88278 0.00001 -0.00001 0.00008 0.00007 1.88285 A37 1.89907 -0.00011 -0.00006 -0.00025 -0.00031 1.89876 A38 1.94849 -0.00006 0.00002 -0.00024 -0.00023 1.94826 D1 0.99891 -0.00001 0.00004 -0.00036 -0.00032 0.99859 D2 -3.12498 0.00004 0.00012 -0.00045 -0.00032 -3.12531 D3 -1.10809 -0.00001 0.00008 -0.00064 -0.00056 -1.10866 D4 -1.09159 -0.00002 0.00006 -0.00069 -0.00063 -1.09222 D5 1.06770 0.00003 0.00014 -0.00078 -0.00063 1.06707 D6 3.08459 -0.00002 0.00010 -0.00097 -0.00087 3.08372 D7 3.09106 -0.00002 0.00006 -0.00064 -0.00058 3.09048 D8 -1.03283 0.00003 0.00015 -0.00073 -0.00058 -1.03342 D9 0.98406 -0.00002 0.00010 -0.00092 -0.00082 0.98323 D10 1.00122 0.00000 0.00017 0.00546 0.00563 1.00686 D11 -1.00198 0.00001 0.00017 0.00550 0.00567 -0.99632 D12 -3.12736 0.00003 0.00021 0.00608 0.00629 -3.12107 D13 -1.14106 0.00003 0.00016 0.00587 0.00603 -1.13503 D14 3.13891 0.00003 0.00016 0.00591 0.00607 -3.13820 D15 1.01354 0.00006 0.00020 0.00649 0.00669 1.02023 D16 3.10584 -0.00001 0.00009 0.00550 0.00559 3.11143 D17 1.10263 -0.00001 0.00009 0.00554 0.00562 1.10826 D18 -1.02274 0.00002 0.00012 0.00612 0.00624 -1.01650 D19 -1.14512 0.00000 -0.00016 -0.00050 -0.00065 -1.14578 D20 3.02929 -0.00001 -0.00019 -0.00048 -0.00067 3.02861 D21 0.94879 -0.00001 -0.00017 -0.00055 -0.00072 0.94807 D22 0.98821 -0.00003 -0.00013 -0.00098 -0.00111 0.98710 D23 -1.12056 -0.00004 -0.00016 -0.00097 -0.00113 -1.12169 D24 3.08213 -0.00004 -0.00014 -0.00103 -0.00117 3.08095 D25 3.07303 0.00003 -0.00006 -0.00036 -0.00043 3.07261 D26 0.96426 0.00002 -0.00010 -0.00035 -0.00044 0.96382 D27 -1.11624 0.00003 -0.00008 -0.00041 -0.00049 -1.11673 D28 1.01309 0.00005 -0.00020 0.00521 0.00501 1.01810 D29 -1.08883 0.00010 -0.00015 0.00541 0.00526 -1.08357 D30 3.08568 -0.00001 -0.00027 0.00489 0.00462 3.09030 D31 0.86383 0.00000 -0.00001 -0.00238 -0.00239 0.86144 D32 -1.19451 -0.00005 -0.00005 -0.00295 -0.00300 -1.19751 D33 2.99361 -0.00001 -0.00005 -0.00232 -0.00237 2.99124 D34 3.00837 0.00002 0.00003 -0.00182 -0.00180 3.00657 D35 0.95003 -0.00003 0.00000 -0.00240 -0.00240 0.94763 D36 -1.14503 0.00002 -0.00001 -0.00177 -0.00177 -1.14681 D37 -1.24773 0.00002 0.00000 -0.00169 -0.00170 -1.24943 D38 2.97711 -0.00003 -0.00004 -0.00226 -0.00230 2.97481 D39 0.88205 0.00001 -0.00004 -0.00163 -0.00167 0.88038 D40 0.92853 0.00002 0.00000 0.00062 0.00062 0.92915 D41 3.09373 0.00000 0.00007 -0.00010 -0.00003 3.09369 D42 -1.09203 0.00001 -0.00004 0.00067 0.00063 -1.09140 D43 3.07122 0.00000 -0.00002 0.00057 0.00055 3.07177 D44 -1.04677 -0.00002 0.00005 -0.00015 -0.00010 -1.04687 D45 1.05066 0.00000 -0.00005 0.00062 0.00057 1.05123 D46 -1.20145 0.00001 -0.00001 0.00078 0.00077 -1.20067 D47 0.96375 -0.00001 0.00006 0.00006 0.00012 0.96387 D48 3.06118 0.00001 -0.00004 0.00083 0.00079 3.06197 D49 -1.24437 0.00006 -0.00030 0.00621 0.00591 -1.23846 D50 2.92738 0.00003 -0.00030 0.00602 0.00572 2.93310 D51 0.90150 0.00002 -0.00034 0.00618 0.00584 0.90734 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.016218 0.001800 NO RMS Displacement 0.004652 0.001200 NO Predicted change in Energy=-1.820852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.054310 -1.749227 -1.361255 2 6 0 -2.528041 -0.828745 -1.012462 3 1 0 -2.715947 -0.199094 -1.883034 4 1 0 -3.483358 -1.084859 -0.555470 5 6 0 -1.637854 -0.113597 0.001047 6 6 0 -0.269204 0.175470 -0.634720 7 1 0 -0.419438 0.776253 -1.536422 8 1 0 0.150705 -0.778233 -0.968449 9 6 0 0.728318 0.865688 0.287151 10 1 0 0.778935 0.344337 1.243407 11 1 0 0.410916 1.888585 0.499329 12 6 0 2.121412 0.946968 -0.299376 13 1 0 2.125244 1.397901 -1.291913 14 1 0 2.806286 1.485401 0.354033 15 6 0 -2.315739 1.155138 0.498399 16 1 0 -2.420958 1.877116 -0.311967 17 1 0 -1.741669 1.611316 1.303327 18 1 0 -3.306482 0.920245 0.885694 19 8 0 -1.474209 -0.931105 1.159375 20 1 0 -1.090345 -1.768752 0.894459 21 8 0 2.689005 -0.367888 -0.523406 22 8 0 2.990484 -0.957235 0.596662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092412 0.000000 3 H 1.764349 1.090718 0.000000 4 H 1.769987 1.089526 1.770855 0.000000 5 C 2.169006 1.526784 2.172407 2.158459 0.000000 6 C 2.723768 2.500696 2.772207 3.453331 1.536542 7 H 3.013559 2.701252 2.519007 3.716667 2.154108 8 H 2.441151 2.679584 3.064239 3.670285 2.140235 9 C 4.159092 3.894095 4.207900 4.717294 2.576747 10 H 4.381159 4.171470 4.720609 4.842077 2.755727 11 H 4.772084 4.278653 4.450992 5.011920 2.907659 12 C 5.082687 5.027829 5.217420 5.967190 3.917542 13 H 5.232389 5.166150 5.131953 6.177610 4.256439 14 H 6.085264 5.973076 6.191692 6.855149 4.736220 15 C 3.458611 2.502712 2.768634 2.737071 1.522031 16 H 3.792861 2.797114 2.620289 3.156150 2.161983 17 H 4.300115 3.454730 3.792057 3.709173 2.163802 18 H 3.707127 2.695910 3.044257 2.475617 2.153079 19 O 2.712824 2.416178 3.366601 2.645942 1.427173 20 H 2.453132 2.566502 3.580625 2.880367 1.958951 21 O 5.010900 5.260146 5.575893 6.213947 4.365939 22 O 5.469062 5.749776 6.267937 6.576803 4.742151 6 7 8 9 10 6 C 0.000000 7 H 1.093881 0.000000 8 H 1.094189 1.750452 0.000000 9 C 1.523581 2.156562 2.147707 0.000000 10 H 2.157423 3.057792 2.558739 1.090318 0.000000 11 H 2.164115 2.463950 3.055159 1.091824 1.753223 12 C 2.534307 2.831138 2.703269 1.513714 2.132038 13 H 2.767602 2.630900 2.956178 2.174418 3.057840 14 H 3.486000 3.805523 3.731637 2.169440 2.490615 15 C 2.536142 2.807135 3.460190 3.065076 3.284729 16 H 2.762211 2.591769 3.754370 3.361527 3.874005 17 H 2.825921 3.241882 3.801577 2.772978 2.821749 18 H 3.477269 3.771260 4.274905 4.079319 4.141288 19 O 2.428028 3.360793 2.681669 2.973275 2.590459 20 H 2.606274 3.582785 2.447808 3.258318 2.842732 21 O 3.009756 3.463766 2.609485 2.454182 2.697639 22 O 3.664000 4.379795 3.247455 2.921685 2.646378 11 12 13 14 15 11 H 0.000000 12 C 2.109589 0.000000 13 H 2.527495 1.090176 0.000000 14 H 2.433406 1.088993 1.783427 0.000000 15 C 2.823579 4.513102 4.794422 5.134692 0.000000 16 H 2.945818 4.636643 4.675242 5.284040 1.090420 17 H 2.314501 4.234785 4.661955 4.647678 1.088836 18 H 3.860830 5.555820 5.871437 6.161818 1.089377 19 O 3.455432 4.310871 4.938536 4.981036 2.344669 20 H 3.973164 4.372158 5.014771 5.105420 3.194932 21 O 3.365612 1.449552 2.006599 2.053859 5.330212 22 O 3.842179 2.276876 3.140386 2.461559 5.712074 16 17 18 19 20 16 H 0.000000 17 H 1.772360 0.000000 18 H 1.770352 1.760863 0.000000 19 O 3.308668 2.560500 2.619088 0.000000 20 H 4.064277 3.466447 3.484543 0.958741 0.000000 21 O 5.585380 5.185082 6.292115 4.525629 4.272733 22 O 6.175991 5.430479 6.577253 4.500091 4.171380 21 22 21 O 0.000000 22 O 1.301067 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 2.050848 -1.720840 1.387655 2 6 0 2.521935 -0.805212 1.022875 3 1 0 2.710342 -0.161040 1.882648 4 1 0 3.476829 -1.066801 0.568106 5 6 0 1.628153 -0.108539 -0.000293 6 6 0 0.260232 0.188073 0.633562 7 1 0 0.411091 0.803813 1.525012 8 1 0 -0.156997 -0.760908 0.983709 9 6 0 -0.740642 0.861097 -0.297346 10 1 0 -0.792165 0.324092 -1.244850 11 1 0 -0.425812 1.881038 -0.526872 12 6 0 -2.132678 0.949096 0.290721 13 1 0 -2.135382 1.416173 1.275767 14 1 0 -2.820030 1.475380 -0.369944 15 6 0 2.302360 1.153287 -0.519732 16 1 0 2.407762 1.888620 0.278511 17 1 0 1.725667 1.595079 -1.330787 18 1 0 3.292781 0.914127 -0.905234 19 8 0 1.463799 -0.945194 -1.144766 20 1 0 1.082232 -1.779185 -0.865395 21 8 0 -2.697066 -0.363085 0.537395 22 8 0 -2.999649 -0.971266 -0.572259 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0019892 0.7714768 0.7376548 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 489.8084887748 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 = 489.7938708768 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000723 0.000224 0.000163 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046333516 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014512 0.000028799 0.000029238 2 6 -0.000007681 -0.000002536 0.000001522 3 1 0.000016451 -0.000002109 0.000027583 4 1 0.000015679 0.000013004 -0.000001840 5 6 0.000016744 0.000030158 0.000009710 6 6 0.000012715 -0.000025435 -0.000032053 7 1 -0.000010826 -0.000024625 0.000041779 8 1 0.000004543 0.000029614 0.000016703 9 6 -0.000005265 0.000014610 0.000031736 10 1 0.000004738 0.000038789 -0.000075581 11 1 0.000008568 -0.000018054 -0.000009599 12 6 -0.000071596 0.000054543 0.000011118 13 1 -0.000015016 0.000003092 0.000018337 14 1 -0.000010393 -0.000032552 -0.000029226 15 6 0.000026004 0.000039734 -0.000020982 16 1 -0.000006469 -0.000019853 0.000017534 17 1 0.000001537 -0.000015809 -0.000022882 18 1 0.000033412 -0.000010492 -0.000008297 19 8 -0.000095233 -0.000089017 -0.000025669 20 1 0.000044399 0.000032663 0.000002205 21 8 -0.000019978 0.000145615 -0.000271911 22 8 0.000072180 -0.000190140 0.000290576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290576 RMS 0.000064845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353818 RMS 0.000040883 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= -1.60D-06 DEPred=-1.82D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.5687D-01 7.0973D-02 Trust test= 8.81D-01 RLast= 2.37D-02 DXMaxT set to 3.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00278 0.00289 0.00322 0.00413 0.00442 Eigenvalues --- 0.00490 0.00991 0.03432 0.03520 0.04278 Eigenvalues --- 0.04763 0.04857 0.04919 0.05332 0.05499 Eigenvalues --- 0.05559 0.05576 0.05665 0.06015 0.06949 Eigenvalues --- 0.08445 0.08662 0.11756 0.12236 0.12435 Eigenvalues --- 0.14024 0.15886 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16072 0.16200 0.16420 0.17076 Eigenvalues --- 0.21565 0.22058 0.22589 0.26763 0.28664 Eigenvalues --- 0.29168 0.29594 0.30755 0.31470 0.33809 Eigenvalues --- 0.33882 0.34027 0.34061 0.34140 0.34205 Eigenvalues --- 0.34245 0.34306 0.34353 0.34441 0.34567 Eigenvalues --- 0.36006 0.37687 0.39159 0.52612 0.58826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.39817806D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97681 0.07381 -0.04948 -0.00115 Iteration 1 RMS(Cart)= 0.00219533 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 -0.00004 0.00003 -0.00001 0.00001 2.06437 R2 2.06116 -0.00003 0.00003 0.00000 0.00003 2.06119 R3 2.05891 -0.00002 0.00002 0.00006 0.00008 2.05899 R4 2.88520 -0.00006 0.00012 -0.00019 -0.00006 2.88514 R5 2.90364 -0.00003 0.00002 0.00020 0.00022 2.90386 R6 2.87622 -0.00004 0.00006 -0.00002 0.00004 2.87626 R7 2.69697 0.00001 -0.00004 -0.00036 -0.00040 2.69657 R8 2.06714 -0.00005 0.00002 -0.00005 -0.00002 2.06711 R9 2.06772 -0.00003 0.00004 0.00004 0.00008 2.06779 R10 2.87915 -0.00003 0.00005 -0.00003 0.00002 2.87917 R11 2.06040 -0.00008 0.00004 -0.00013 -0.00009 2.06031 R12 2.06325 -0.00002 0.00003 0.00000 0.00004 2.06329 R13 2.86051 -0.00005 0.00009 -0.00008 0.00002 2.86052 R14 2.06013 -0.00002 0.00001 0.00004 0.00006 2.06019 R15 2.05790 -0.00004 0.00005 0.00008 0.00013 2.05803 R16 2.73926 0.00006 -0.00008 -0.00011 -0.00019 2.73907 R17 2.06060 -0.00003 0.00002 0.00003 0.00005 2.06064 R18 2.05760 -0.00002 0.00004 0.00001 0.00005 2.05766 R19 2.05862 -0.00003 0.00003 0.00002 0.00005 2.05867 R20 1.81176 -0.00001 0.00003 0.00012 0.00014 1.81190 R21 2.45866 0.00035 -0.00011 0.00068 0.00057 2.45923 A1 1.88209 0.00002 -0.00002 0.00027 0.00024 1.88234 A2 1.89240 0.00001 -0.00003 0.00004 0.00001 1.89241 A3 1.93241 -0.00001 0.00003 -0.00011 -0.00008 1.93234 A4 1.89592 0.00001 -0.00002 0.00013 0.00011 1.89603 A5 1.93894 -0.00002 0.00005 -0.00014 -0.00009 1.93885 A6 1.92080 -0.00001 -0.00001 -0.00018 -0.00018 1.92061 A7 1.91006 0.00002 0.00002 -0.00014 -0.00012 1.90994 A8 1.92590 0.00001 0.00006 -0.00023 -0.00018 1.92572 A9 1.91486 -0.00004 0.00011 -0.00026 -0.00016 1.91471 A10 1.95530 -0.00005 -0.00014 -0.00011 -0.00025 1.95505 A11 1.91926 0.00003 -0.00002 0.00052 0.00050 1.91975 A12 1.83728 0.00003 -0.00002 0.00024 0.00022 1.83751 A13 1.89870 -0.00001 -0.00001 -0.00014 -0.00015 1.89856 A14 1.87974 0.00002 0.00002 0.00016 0.00018 1.87992 A15 2.00210 -0.00002 -0.00010 -0.00014 -0.00024 2.00186 A16 1.85459 0.00000 -0.00001 0.00005 0.00004 1.85463 A17 1.91758 0.00000 0.00001 -0.00001 -0.00001 1.91757 A18 1.90514 0.00001 0.00009 0.00010 0.00019 1.90533 A19 1.92245 0.00000 -0.00001 0.00002 0.00001 1.92245 A20 1.93016 0.00000 -0.00002 0.00013 0.00011 1.93027 A21 1.97406 0.00001 0.00001 -0.00006 -0.00005 1.97402 A22 1.86610 0.00000 -0.00004 0.00017 0.00014 1.86624 A23 1.89946 -0.00001 0.00004 0.00001 0.00005 1.89952 A24 1.86767 -0.00001 0.00001 -0.00027 -0.00026 1.86742 A25 1.95867 -0.00002 0.00000 -0.00005 -0.00005 1.95862 A26 1.95288 0.00000 -0.00002 -0.00028 -0.00030 1.95257 A27 1.95146 0.00004 0.00008 0.00040 0.00048 1.95194 A28 1.91723 0.00000 -0.00005 -0.00015 -0.00020 1.91703 A29 1.80607 0.00000 -0.00008 0.00002 -0.00006 1.80601 A30 1.87021 -0.00003 0.00008 0.00008 0.00016 1.87038 A31 1.93056 0.00001 -0.00001 0.00001 0.00000 1.93056 A32 1.93476 -0.00002 -0.00002 -0.00015 -0.00017 1.93459 A33 1.91930 -0.00002 0.00006 -0.00010 -0.00004 1.91926 A34 1.89956 0.00001 -0.00003 0.00014 0.00012 1.89967 A35 1.89570 0.00001 -0.00001 0.00002 0.00001 1.89571 A36 1.88285 0.00002 0.00001 0.00008 0.00009 1.88294 A37 1.89876 -0.00002 0.00010 -0.00015 -0.00005 1.89871 A38 1.94826 0.00006 -0.00002 0.00027 0.00026 1.94851 D1 0.99859 0.00003 -0.00005 0.00160 0.00155 1.00014 D2 -3.12531 -0.00001 -0.00018 0.00121 0.00103 -3.12427 D3 -1.10866 0.00000 -0.00010 0.00122 0.00111 -1.10754 D4 -1.09222 0.00002 -0.00007 0.00143 0.00136 -1.09086 D5 1.06707 -0.00001 -0.00020 0.00103 0.00084 1.06791 D6 3.08372 0.00000 -0.00012 0.00104 0.00092 3.08464 D7 3.09048 0.00003 -0.00008 0.00147 0.00140 3.09187 D8 -1.03342 -0.00001 -0.00020 0.00108 0.00088 -1.03254 D9 0.98323 0.00000 -0.00013 0.00108 0.00096 0.98419 D10 1.00686 0.00000 -0.00039 -0.00280 -0.00319 1.00367 D11 -0.99632 -0.00001 -0.00039 -0.00287 -0.00326 -0.99957 D12 -3.12107 -0.00002 -0.00045 -0.00303 -0.00348 -3.12455 D13 -1.13503 0.00000 -0.00037 -0.00233 -0.00270 -1.13773 D14 -3.13820 0.00000 -0.00037 -0.00240 -0.00277 -3.14098 D15 1.02023 -0.00001 -0.00044 -0.00255 -0.00300 1.01723 D16 3.11143 -0.00002 -0.00026 -0.00289 -0.00315 3.10828 D17 1.10826 -0.00002 -0.00026 -0.00296 -0.00322 1.10504 D18 -1.01650 -0.00004 -0.00032 -0.00311 -0.00344 -1.01994 D19 -1.14578 0.00000 0.00024 0.00102 0.00126 -1.14451 D20 3.02861 -0.00001 0.00030 0.00093 0.00123 3.02984 D21 0.94807 0.00000 0.00026 0.00098 0.00125 0.94932 D22 0.98710 0.00000 0.00021 0.00060 0.00080 0.98791 D23 -1.12169 0.00000 0.00026 0.00051 0.00077 -1.12092 D24 3.08095 0.00000 0.00023 0.00056 0.00079 3.08174 D25 3.07261 0.00002 0.00010 0.00131 0.00141 3.07402 D26 0.96382 0.00002 0.00015 0.00122 0.00138 0.96519 D27 -1.11673 0.00002 0.00012 0.00127 0.00139 -1.11533 D28 1.01810 0.00004 0.00018 0.00490 0.00507 1.02317 D29 -1.08357 0.00002 0.00010 0.00491 0.00501 -1.07856 D30 3.09030 0.00004 0.00029 0.00463 0.00491 3.09522 D31 0.86144 0.00002 0.00007 -0.00050 -0.00043 0.86100 D32 -1.19751 0.00001 0.00014 -0.00081 -0.00068 -1.19819 D33 2.99124 0.00002 0.00012 -0.00052 -0.00039 2.99085 D34 3.00657 -0.00001 0.00000 -0.00080 -0.00080 3.00577 D35 0.94763 -0.00001 0.00006 -0.00111 -0.00105 0.94658 D36 -1.14681 -0.00001 0.00005 -0.00081 -0.00076 -1.14757 D37 -1.24943 0.00000 0.00004 -0.00069 -0.00065 -1.25007 D38 2.97481 0.00000 0.00011 -0.00100 -0.00089 2.97392 D39 0.88038 0.00000 0.00009 -0.00070 -0.00061 0.87977 D40 0.92915 0.00001 -0.00001 0.00083 0.00082 0.92996 D41 3.09369 0.00000 -0.00010 0.00038 0.00028 3.09398 D42 -1.09140 -0.00001 0.00004 0.00057 0.00061 -1.09078 D43 3.07177 0.00001 0.00001 0.00082 0.00083 3.07260 D44 -1.04687 0.00000 -0.00008 0.00037 0.00030 -1.04657 D45 1.05123 0.00000 0.00006 0.00056 0.00063 1.05186 D46 -1.20067 0.00001 0.00000 0.00089 0.00088 -1.19979 D47 0.96387 0.00000 -0.00009 0.00044 0.00035 0.96422 D48 3.06197 -0.00001 0.00005 0.00063 0.00068 3.06265 D49 -1.23846 0.00001 0.00030 0.00457 0.00487 -1.23359 D50 2.93310 0.00001 0.00031 0.00440 0.00471 2.93781 D51 0.90734 0.00002 0.00037 0.00453 0.00490 0.91224 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.008922 0.001800 NO RMS Displacement 0.002194 0.001200 NO Predicted change in Energy=-7.858051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.056267 -1.748942 -1.361962 2 6 0 -2.528591 -0.827779 -1.013038 3 1 0 -2.715125 -0.197283 -1.883311 4 1 0 -3.484470 -1.082463 -0.556319 5 6 0 -1.637592 -0.114638 0.001123 6 6 0 -0.268877 0.174202 -0.634887 7 1 0 -0.419424 0.773486 -1.537518 8 1 0 0.151823 -0.779742 -0.967061 9 6 0 0.727725 0.866765 0.286236 10 1 0 0.777971 0.347405 1.243537 11 1 0 0.409920 1.890053 0.496011 12 6 0 2.121134 0.947533 -0.299637 13 1 0 2.125383 1.397233 -1.292763 14 1 0 2.805233 1.487446 0.353482 15 6 0 -2.314299 1.154287 0.499654 16 1 0 -2.419959 1.876643 -0.310350 17 1 0 -1.739041 1.609712 1.304200 18 1 0 -3.304795 0.919734 0.887856 19 8 0 -1.474829 -0.933580 1.158301 20 1 0 -1.087639 -1.769645 0.892951 21 8 0 2.689709 -0.367127 -0.521679 22 8 0 2.985763 -0.957617 0.599582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092419 0.000000 3 H 1.764524 1.090732 0.000000 4 H 1.770034 1.089568 1.770972 0.000000 5 C 2.168925 1.526752 2.172326 2.158329 0.000000 6 C 2.724313 2.500654 2.771406 3.453320 1.536658 7 H 3.012095 2.699577 2.516388 3.715078 2.154093 8 H 2.443553 2.681239 3.065642 3.671917 2.140502 9 C 4.160419 3.893994 4.206227 4.717200 2.576658 10 H 4.383629 4.172115 4.719702 4.842769 2.755363 11 H 4.772465 4.277697 4.447926 5.010940 2.907922 12 C 5.084308 5.027984 5.216131 5.967375 3.917485 13 H 5.233489 5.166082 5.130473 6.177515 4.256746 14 H 6.086964 5.973050 6.189984 6.855110 4.735982 15 C 3.458458 2.502547 2.768741 2.736317 1.522050 16 H 3.792496 2.796332 2.619637 3.154360 2.162016 17 H 4.299955 3.454612 3.791860 3.708889 2.163721 18 H 3.707065 2.696236 3.045456 2.475220 2.153088 19 O 2.711938 2.415848 3.366285 2.645892 1.426961 20 H 2.454241 2.568316 3.581712 2.883991 1.958788 21 O 5.013958 5.261587 5.576300 6.215577 4.366075 22 O 5.467715 5.746782 6.264423 6.573858 4.737529 6 7 8 9 10 6 C 0.000000 7 H 1.093868 0.000000 8 H 1.094230 1.750503 0.000000 9 C 1.523590 2.156555 2.147884 0.000000 10 H 2.157398 3.057706 2.559154 1.090269 0.000000 11 H 2.164218 2.463691 3.055323 1.091844 1.753288 12 C 2.534282 2.831444 2.703169 1.513723 2.132047 13 H 2.767868 2.631541 2.956391 2.174416 3.057856 14 H 3.485920 3.805789 3.731563 2.169287 2.490318 15 C 2.536040 2.808136 3.460271 3.063025 3.281242 16 H 2.762387 2.593268 3.755225 3.359119 3.870386 17 H 2.825266 3.242842 3.800459 2.770046 2.816461 18 H 3.477263 3.772160 4.275178 4.077496 4.138001 19 O 2.428379 3.360862 2.680826 2.975397 2.592932 20 H 2.604457 3.580670 2.444548 3.257960 2.843468 21 O 3.009831 3.464049 2.609499 2.454505 2.698386 22 O 3.660275 4.377124 3.243028 2.919811 2.644259 11 12 13 14 15 11 H 0.000000 12 C 2.109419 0.000000 13 H 2.526935 1.090206 0.000000 14 H 2.433091 1.089064 1.783383 0.000000 15 C 2.821831 4.511615 4.794013 5.132443 0.000000 16 H 2.942552 4.635179 4.674945 5.281551 1.090444 17 H 2.312963 4.232225 4.660810 4.644270 1.088865 18 H 3.859297 5.554423 5.871111 6.159570 1.089403 19 O 3.458874 4.312206 4.939832 4.982774 2.344720 20 H 3.974120 4.370531 5.012980 5.104323 3.195114 21 O 3.365708 1.449452 2.006489 2.053945 5.328969 22 O 3.841213 2.277230 3.141106 2.464039 5.706205 16 17 18 19 20 16 H 0.000000 17 H 1.772477 0.000000 18 H 1.770398 1.760965 0.000000 19 O 3.308710 2.561138 2.618528 0.000000 20 H 4.064286 3.466050 3.485479 0.958818 0.000000 21 O 5.584610 5.182235 6.291016 4.526211 4.270432 22 O 6.171129 5.423232 6.571048 4.495512 4.163899 21 22 21 O 0.000000 22 O 1.301366 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 2.053490 -1.716367 1.391904 2 6 0 2.522691 -0.800680 1.024825 3 1 0 2.709692 -0.153689 1.882805 4 1 0 3.478129 -1.061447 0.570623 5 6 0 1.627536 -0.108668 -0.000254 6 6 0 0.259600 0.188564 0.633562 7 1 0 0.410767 0.804860 1.524559 8 1 0 -0.157935 -0.760083 0.984380 9 6 0 -0.740888 0.861468 -0.297860 10 1 0 -0.792084 0.324313 -1.245241 11 1 0 -0.426134 1.881464 -0.527340 12 6 0 -2.133116 0.949673 0.289746 13 1 0 -2.136158 1.417711 1.274368 14 1 0 -2.820093 1.475694 -0.371636 15 6 0 2.299898 1.152445 -0.523854 16 1 0 2.405654 1.889963 0.272356 17 1 0 1.721618 1.591451 -1.335331 18 1 0 3.290064 0.913161 -0.910008 19 8 0 1.464103 -0.949337 -1.141650 20 1 0 1.079627 -1.781282 -0.859911 21 8 0 -2.697882 -0.362032 0.537495 22 8 0 -2.995091 -0.973951 -0.571908 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0004432 0.7720330 0.7380659 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 489.8421784218 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 = 489.8275563580 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001175 0.000020 -0.000197 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046334359 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022574 0.000039769 0.000015525 2 6 -0.000037775 -0.000019850 0.000000776 3 1 0.000004342 -0.000025680 0.000026980 4 1 0.000039240 0.000002484 -0.000028760 5 6 -0.000008375 0.000104237 -0.000152020 6 6 -0.000039587 -0.000015838 0.000046684 7 1 -0.000002632 -0.000022772 0.000043643 8 1 -0.000016446 0.000046580 0.000023284 9 6 0.000033868 -0.000010098 -0.000033110 10 1 0.000005883 0.000025971 -0.000045043 11 1 0.000003431 -0.000044957 -0.000014350 12 6 -0.000044287 0.000126099 0.000085800 13 1 -0.000007580 -0.000021786 0.000034241 14 1 -0.000014107 -0.000055611 -0.000048416 15 6 0.000028664 0.000022361 0.000017905 16 1 0.000001597 -0.000028157 0.000033443 17 1 -0.000036613 -0.000011020 -0.000032844 18 1 0.000048315 -0.000004086 -0.000016034 19 8 0.000028594 -0.000142422 0.000037080 20 1 -0.000004052 0.000090077 0.000030304 21 8 0.000026190 -0.000038652 -0.000081461 22 8 0.000013905 -0.000016649 0.000056372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152020 RMS 0.000046705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088723 RMS 0.000026519 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= -8.43D-07 DEPred=-7.86D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.64D-02 DXMaxT set to 3.31D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00265 0.00282 0.00319 0.00397 0.00439 Eigenvalues --- 0.00480 0.00956 0.03456 0.03520 0.04470 Eigenvalues --- 0.04776 0.04860 0.04907 0.05362 0.05503 Eigenvalues --- 0.05569 0.05577 0.05667 0.06021 0.07044 Eigenvalues --- 0.08457 0.08657 0.11797 0.12295 0.12425 Eigenvalues --- 0.14166 0.15951 0.15990 0.15993 0.16000 Eigenvalues --- 0.16009 0.16048 0.16373 0.16553 0.17129 Eigenvalues --- 0.21542 0.22061 0.23517 0.26842 0.28643 Eigenvalues --- 0.29170 0.29642 0.30817 0.31169 0.33816 Eigenvalues --- 0.33890 0.34027 0.34077 0.34199 0.34244 Eigenvalues --- 0.34300 0.34320 0.34358 0.34468 0.34567 Eigenvalues --- 0.36556 0.37824 0.41265 0.54602 0.55493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.39783177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03136 0.01993 -0.08014 0.02440 0.00446 Iteration 1 RMS(Cart)= 0.00095848 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00005 -0.00001 -0.00010 -0.00011 2.06426 R2 2.06119 -0.00004 -0.00001 -0.00007 -0.00008 2.06111 R3 2.05899 -0.00005 0.00000 -0.00010 -0.00010 2.05889 R4 2.88514 0.00000 -0.00009 0.00012 0.00004 2.88518 R5 2.90386 -0.00007 -0.00001 -0.00017 -0.00018 2.90368 R6 2.87626 -0.00004 -0.00004 -0.00005 -0.00009 2.87617 R7 2.69657 0.00009 -0.00001 0.00010 0.00009 2.69666 R8 2.06711 -0.00005 0.00000 -0.00012 -0.00012 2.06699 R9 2.06779 -0.00005 -0.00001 -0.00010 -0.00011 2.06769 R10 2.87917 -0.00003 -0.00003 -0.00004 -0.00007 2.87910 R11 2.06031 -0.00005 -0.00001 -0.00012 -0.00014 2.06017 R12 2.06329 -0.00005 -0.00001 -0.00009 -0.00010 2.06319 R13 2.86052 -0.00004 -0.00006 -0.00004 -0.00010 2.86042 R14 2.06019 -0.00004 0.00000 -0.00009 -0.00009 2.06010 R15 2.05803 -0.00006 -0.00001 -0.00010 -0.00011 2.05792 R16 2.73907 0.00007 0.00003 0.00007 0.00011 2.73917 R17 2.06064 -0.00004 0.00000 -0.00009 -0.00009 2.06055 R18 2.05766 -0.00005 -0.00001 -0.00009 -0.00010 2.05756 R19 2.05867 -0.00005 0.00000 -0.00010 -0.00010 2.05857 R20 1.81190 -0.00009 0.00001 -0.00010 -0.00010 1.81181 R21 2.45923 0.00006 0.00013 0.00010 0.00023 2.45946 A1 1.88234 0.00000 0.00004 -0.00002 0.00002 1.88235 A2 1.89241 -0.00001 0.00002 -0.00010 -0.00007 1.89234 A3 1.93234 0.00000 -0.00002 -0.00004 -0.00006 1.93227 A4 1.89603 -0.00001 0.00002 -0.00001 0.00002 1.89605 A5 1.93885 0.00001 -0.00003 0.00008 0.00004 1.93889 A6 1.92061 0.00002 -0.00002 0.00008 0.00005 1.92067 A7 1.90994 0.00001 -0.00002 0.00010 0.00008 1.91001 A8 1.92572 0.00000 -0.00004 0.00011 0.00007 1.92580 A9 1.91471 0.00000 -0.00006 0.00004 -0.00002 1.91468 A10 1.95505 0.00001 0.00008 -0.00008 0.00000 1.95505 A11 1.91975 -0.00002 0.00004 -0.00018 -0.00014 1.91962 A12 1.83751 0.00000 0.00000 0.00001 0.00001 1.83752 A13 1.89856 -0.00002 0.00001 -0.00011 -0.00010 1.89846 A14 1.87992 -0.00001 -0.00001 -0.00003 -0.00004 1.87989 A15 2.00186 0.00005 0.00001 0.00013 0.00014 2.00200 A16 1.85463 0.00001 0.00002 0.00002 0.00004 1.85467 A17 1.91757 -0.00001 0.00002 0.00005 0.00006 1.91763 A18 1.90533 -0.00002 -0.00004 -0.00006 -0.00011 1.90522 A19 1.92245 0.00000 0.00001 0.00000 0.00001 1.92246 A20 1.93027 -0.00002 0.00003 -0.00010 -0.00007 1.93020 A21 1.97402 0.00003 -0.00003 0.00015 0.00011 1.97413 A22 1.86624 0.00001 0.00004 -0.00001 0.00003 1.86628 A23 1.89952 -0.00002 -0.00001 -0.00005 -0.00006 1.89946 A24 1.86742 0.00000 -0.00003 0.00000 -0.00003 1.86739 A25 1.95862 -0.00002 0.00002 -0.00013 -0.00010 1.95851 A26 1.95257 0.00003 -0.00002 0.00019 0.00017 1.95274 A27 1.95194 0.00002 -0.00003 0.00024 0.00021 1.95216 A28 1.91703 0.00000 0.00003 -0.00005 -0.00002 1.91702 A29 1.80601 0.00000 0.00001 -0.00016 -0.00015 1.80586 A30 1.87038 -0.00003 -0.00001 -0.00012 -0.00013 1.87024 A31 1.93056 0.00000 -0.00001 0.00002 0.00002 1.93058 A32 1.93459 0.00003 -0.00001 0.00013 0.00013 1.93472 A33 1.91926 -0.00003 -0.00003 -0.00015 -0.00019 1.91907 A34 1.89967 -0.00001 0.00003 0.00001 0.00004 1.89971 A35 1.89571 0.00001 0.00001 -0.00001 0.00000 1.89571 A36 1.88294 0.00000 0.00001 -0.00001 0.00000 1.88294 A37 1.89871 0.00000 -0.00010 0.00011 0.00001 1.89871 A38 1.94851 -0.00003 -0.00005 -0.00007 -0.00012 1.94840 D1 1.00014 -0.00001 0.00007 -0.00003 0.00003 1.00017 D2 -3.12427 0.00000 0.00012 0.00001 0.00013 -3.12414 D3 -1.10754 0.00001 0.00007 0.00010 0.00017 -1.10737 D4 -1.09086 -0.00001 0.00006 -0.00003 0.00002 -1.09084 D5 1.06791 0.00001 0.00012 0.00001 0.00012 1.06803 D6 3.08464 0.00001 0.00006 0.00010 0.00016 3.08480 D7 3.09187 -0.00001 0.00007 -0.00013 -0.00006 3.09181 D8 -1.03254 0.00000 0.00012 -0.00009 0.00004 -1.03250 D9 0.98419 0.00000 0.00007 0.00000 0.00008 0.98426 D10 1.00367 0.00000 0.00037 0.00043 0.00080 1.00447 D11 -0.99957 0.00001 0.00035 0.00048 0.00082 -0.99875 D12 -3.12455 0.00001 0.00040 0.00050 0.00090 -3.12365 D13 -1.13773 -0.00001 0.00037 0.00028 0.00065 -1.13708 D14 -3.14098 0.00000 0.00036 0.00032 0.00068 -3.14030 D15 1.01723 0.00000 0.00041 0.00034 0.00075 1.01798 D16 3.10828 0.00000 0.00030 0.00043 0.00073 3.10901 D17 1.10504 0.00000 0.00028 0.00047 0.00075 1.10579 D18 -1.01994 0.00001 0.00033 0.00050 0.00083 -1.01911 D19 -1.14451 0.00000 -0.00008 0.00066 0.00058 -1.14393 D20 3.02984 -0.00001 -0.00011 0.00054 0.00043 3.03028 D21 0.94932 0.00000 -0.00009 0.00057 0.00048 0.94980 D22 0.98791 0.00002 -0.00008 0.00081 0.00073 0.98864 D23 -1.12092 0.00001 -0.00011 0.00069 0.00058 -1.12034 D24 3.08174 0.00001 -0.00010 0.00072 0.00063 3.08237 D25 3.07402 0.00000 0.00001 0.00056 0.00057 3.07459 D26 0.96519 -0.00001 -0.00002 0.00044 0.00042 0.96561 D27 -1.11533 -0.00001 0.00000 0.00047 0.00047 -1.11487 D28 1.02317 0.00002 0.00022 0.00281 0.00303 1.02620 D29 -1.07856 0.00002 0.00027 0.00277 0.00304 -1.07552 D30 3.09522 0.00002 0.00015 0.00296 0.00311 3.09833 D31 0.86100 0.00000 -0.00008 -0.00024 -0.00032 0.86068 D32 -1.19819 0.00000 -0.00015 -0.00017 -0.00032 -1.19851 D33 2.99085 0.00000 -0.00011 -0.00020 -0.00031 2.99054 D34 3.00577 0.00000 -0.00005 -0.00026 -0.00031 3.00546 D35 0.94658 0.00001 -0.00012 -0.00019 -0.00031 0.94627 D36 -1.14757 0.00000 -0.00008 -0.00022 -0.00030 -1.14787 D37 -1.25007 0.00000 -0.00004 -0.00024 -0.00028 -1.25036 D38 2.97392 0.00000 -0.00012 -0.00017 -0.00029 2.97364 D39 0.87977 -0.00001 -0.00007 -0.00020 -0.00027 0.87950 D40 0.92996 -0.00001 0.00003 0.00032 0.00035 0.93031 D41 3.09398 0.00000 0.00008 0.00030 0.00038 3.09435 D42 -1.09078 0.00000 0.00002 0.00045 0.00047 -1.09031 D43 3.07260 0.00000 0.00001 0.00039 0.00040 3.07300 D44 -1.04657 0.00001 0.00005 0.00037 0.00042 -1.04615 D45 1.05186 0.00000 0.00000 0.00051 0.00052 1.05237 D46 -1.19979 0.00000 0.00004 0.00036 0.00039 -1.19940 D47 0.96422 0.00001 0.00008 0.00034 0.00042 0.96464 D48 3.06265 0.00000 0.00003 0.00048 0.00051 3.06316 D49 -1.23359 -0.00002 0.00015 0.00066 0.00082 -1.23277 D50 2.93781 0.00000 0.00014 0.00079 0.00092 2.93873 D51 0.91224 0.00001 0.00010 0.00097 0.00107 0.91331 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005621 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-1.958181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.055833 -1.749131 -1.361560 2 6 0 -2.528445 -0.828043 -1.013009 3 1 0 -2.715093 -0.197908 -1.883469 4 1 0 -3.484233 -1.082927 -0.556334 5 6 0 -1.637695 -0.114363 0.001020 6 6 0 -0.269067 0.174705 -0.634843 7 1 0 -0.419710 0.774366 -1.537129 8 1 0 0.151529 -0.779070 -0.967450 9 6 0 0.727735 0.866678 0.286444 10 1 0 0.777836 0.347068 1.243535 11 1 0 0.410203 1.889946 0.496462 12 6 0 2.121163 0.947275 -0.299267 13 1 0 2.125540 1.397605 -1.292056 14 1 0 2.805537 1.486419 0.354098 15 6 0 -2.314730 1.154429 0.499304 16 1 0 -2.421145 1.876348 -0.310925 17 1 0 -1.739479 1.610488 1.303425 18 1 0 -3.304882 0.919413 0.887953 19 8 0 -1.474648 -0.933064 1.158388 20 1 0 -1.084664 -1.767949 0.893600 21 8 0 2.689455 -0.367387 -0.522386 22 8 0 2.984376 -0.959217 0.598609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092361 0.000000 3 H 1.764456 1.090691 0.000000 4 H 1.769899 1.089518 1.770910 0.000000 5 C 2.168855 1.526771 2.172341 2.158347 0.000000 6 C 2.724297 2.500660 2.771453 3.453273 1.536562 7 H 3.012601 2.699848 2.516755 3.715212 2.153887 8 H 2.443110 2.680808 3.065022 3.671527 2.140348 9 C 4.160124 3.894017 4.206535 4.717193 2.576658 10 H 4.382950 4.171854 4.719714 4.842483 2.755277 11 H 4.772470 4.278039 4.448672 5.011286 2.908024 12 C 5.083933 5.027926 5.216370 5.967267 3.917430 13 H 5.233608 5.166328 5.131000 6.177692 4.256762 14 H 6.086476 5.973029 6.190398 6.855044 4.735977 15 C 3.458396 2.502590 2.768883 2.736397 1.522004 16 H 3.792279 2.796098 2.619511 3.153995 2.161951 17 H 4.299915 3.454673 3.791888 3.709091 2.163731 18 H 3.706962 2.696315 3.045823 2.475379 2.152872 19 O 2.711804 2.415882 3.366312 2.645971 1.427010 20 H 2.455457 2.569647 3.582658 2.886086 1.958797 21 O 5.013102 5.261121 5.575877 6.215108 4.366028 22 O 5.465339 5.745060 6.262926 6.572069 4.736499 6 7 8 9 10 6 C 0.000000 7 H 1.093804 0.000000 8 H 1.094172 1.750432 0.000000 9 C 1.523553 2.156518 2.147732 0.000000 10 H 2.157318 3.057579 2.559082 1.090196 0.000000 11 H 2.164097 2.463486 3.055094 1.091793 1.753210 12 C 2.534300 2.831649 2.702997 1.513670 2.131904 13 H 2.767952 2.631878 2.956349 2.174260 3.057639 14 H 3.485942 3.806045 3.731312 2.169313 2.490139 15 C 2.535919 2.807598 3.460088 3.063446 3.281718 16 H 2.762599 2.593006 3.755119 3.360317 3.871501 17 H 2.824973 3.241857 3.800365 2.770316 2.817214 18 H 3.477021 3.771774 4.274826 4.077572 4.137947 19 O 2.428221 3.360658 2.680924 2.974870 2.592233 20 H 2.602929 3.579661 2.443268 3.254948 2.839834 21 O 3.009877 3.464132 2.609336 2.454683 2.698742 22 O 3.659518 4.376583 3.241915 2.919549 2.644074 11 12 13 14 15 11 H 0.000000 12 C 2.109312 0.000000 13 H 2.526574 1.090160 0.000000 14 H 2.433254 1.089004 1.783286 0.000000 15 C 2.822455 4.511959 4.794173 5.133072 0.000000 16 H 2.944247 4.636365 4.675912 5.283229 1.090395 17 H 2.313098 4.232379 4.660495 4.644759 1.088813 18 H 3.859671 5.554479 5.871166 6.159847 1.089350 19 O 3.458352 4.311646 4.939438 4.982045 2.344729 20 H 3.971467 4.367230 5.010313 5.100553 3.195124 21 O 3.365798 1.449508 2.006387 2.053850 5.329319 22 O 3.841162 2.277284 3.141149 2.464326 5.705951 16 17 18 19 20 16 H 0.000000 17 H 1.772421 0.000000 18 H 1.770317 1.760877 0.000000 19 O 3.308705 2.561411 2.618122 0.000000 20 H 4.064229 3.465628 3.485874 0.958766 0.000000 21 O 5.585454 5.182763 6.291025 4.526008 4.267384 22 O 6.171493 5.423556 6.570216 4.494100 4.159105 21 22 21 O 0.000000 22 O 1.301488 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 2.052366 -1.717583 1.390736 2 6 0 2.522091 -0.801886 1.024524 3 1 0 2.709261 -0.155712 1.883031 4 1 0 3.477428 -1.062839 0.570338 5 6 0 1.627437 -0.108639 -0.000186 6 6 0 0.259588 0.188805 0.633486 7 1 0 0.410894 0.805006 1.524446 8 1 0 -0.158083 -0.759744 0.984228 9 6 0 -0.740860 0.861788 -0.297863 10 1 0 -0.791929 0.324860 -1.245295 11 1 0 -0.426135 1.881803 -0.527055 12 6 0 -2.133146 0.949834 0.289488 13 1 0 -2.136315 1.418015 1.273990 14 1 0 -2.820216 1.475553 -0.371938 15 6 0 2.300455 1.152456 -0.522855 16 1 0 2.407047 1.889131 0.273957 17 1 0 1.722358 1.592624 -1.333763 18 1 0 3.290263 0.912674 -0.909464 19 8 0 1.463653 -0.948479 -1.142202 20 1 0 1.076170 -1.779315 -0.861485 21 8 0 -2.697936 -0.361852 0.537618 22 8 0 -2.994029 -0.974496 -0.571826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0001254 0.7721991 0.7381828 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 489.8567432956 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 = 489.8421204066 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000198 0.000020 0.000039 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046334586 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007501 0.000012930 0.000004936 2 6 -0.000009854 -0.000004303 0.000018151 3 1 0.000000428 -0.000005220 0.000005304 4 1 0.000013454 0.000002982 -0.000009597 5 6 0.000012034 0.000074239 -0.000100088 6 6 -0.000022868 -0.000019632 0.000027071 7 1 0.000004739 -0.000005028 0.000005173 8 1 -0.000002175 0.000012550 -0.000000202 9 6 0.000031416 -0.000010499 -0.000028061 10 1 -0.000001525 0.000008936 -0.000003242 11 1 -0.000000183 -0.000012701 0.000001976 12 6 -0.000027635 0.000086515 0.000020831 13 1 -0.000000307 -0.000001595 0.000006258 14 1 -0.000006529 -0.000028052 -0.000016445 15 6 0.000011864 -0.000005159 0.000011569 16 1 -0.000000940 -0.000009126 0.000010455 17 1 -0.000012862 -0.000001601 -0.000010494 18 1 0.000010380 0.000002041 -0.000000116 19 8 -0.000007339 -0.000085112 0.000045186 20 1 0.000003355 0.000035042 0.000011985 21 8 0.000017872 -0.000072514 0.000041950 22 8 -0.000005826 0.000025309 -0.000042598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100088 RMS 0.000028065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074701 RMS 0.000012748 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= -2.27D-07 DEPred=-1.96D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.48D-03 DXMaxT set to 3.31D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00241 0.00282 0.00318 0.00379 0.00459 Eigenvalues --- 0.00483 0.00830 0.03477 0.03521 0.04378 Eigenvalues --- 0.04782 0.04882 0.04960 0.05315 0.05502 Eigenvalues --- 0.05565 0.05575 0.05667 0.06034 0.07250 Eigenvalues --- 0.08464 0.08684 0.11769 0.12280 0.12465 Eigenvalues --- 0.13993 0.15912 0.15976 0.16000 0.16000 Eigenvalues --- 0.16038 0.16064 0.16464 0.16554 0.17145 Eigenvalues --- 0.21805 0.22285 0.23253 0.26795 0.28490 Eigenvalues --- 0.29170 0.29672 0.30044 0.31627 0.33825 Eigenvalues --- 0.33909 0.34015 0.34072 0.34199 0.34240 Eigenvalues --- 0.34297 0.34336 0.34347 0.34473 0.34626 Eigenvalues --- 0.35514 0.37369 0.39627 0.53806 0.62846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.80891544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40557 -0.35833 -0.10630 0.04133 0.01773 Iteration 1 RMS(Cart)= 0.00041984 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06426 -0.00001 -0.00007 0.00000 -0.00007 2.06420 R2 2.06111 -0.00001 -0.00005 0.00002 -0.00003 2.06108 R3 2.05889 -0.00002 -0.00006 -0.00001 -0.00007 2.05882 R4 2.88518 -0.00001 -0.00003 -0.00002 -0.00005 2.88513 R5 2.90368 -0.00002 -0.00010 -0.00001 -0.00012 2.90357 R6 2.87617 -0.00001 -0.00006 0.00000 -0.00007 2.87610 R7 2.69666 0.00007 0.00009 0.00014 0.00022 2.69688 R8 2.06699 -0.00001 -0.00007 0.00003 -0.00004 2.06694 R9 2.06769 -0.00001 -0.00007 0.00002 -0.00005 2.06764 R10 2.87910 0.00000 -0.00005 0.00002 -0.00003 2.87907 R11 2.06017 -0.00001 -0.00009 0.00004 -0.00004 2.06013 R12 2.06319 -0.00001 -0.00006 0.00001 -0.00005 2.06314 R13 2.86042 -0.00003 -0.00008 -0.00005 -0.00013 2.86029 R14 2.06010 -0.00001 -0.00005 0.00002 -0.00003 2.06007 R15 2.05792 -0.00003 -0.00008 -0.00001 -0.00010 2.05782 R16 2.73917 0.00005 0.00010 0.00007 0.00017 2.73934 R17 2.06055 -0.00001 -0.00006 0.00000 -0.00005 2.06049 R18 2.05756 -0.00002 -0.00006 0.00000 -0.00007 2.05749 R19 2.05857 -0.00001 -0.00006 0.00002 -0.00004 2.05853 R20 1.81181 -0.00003 -0.00006 -0.00001 -0.00007 1.81173 R21 2.45946 -0.00005 0.00013 -0.00012 0.00001 2.45946 A1 1.88235 0.00000 0.00000 0.00001 0.00001 1.88237 A2 1.89234 0.00000 -0.00002 -0.00001 -0.00004 1.89230 A3 1.93227 0.00000 -0.00003 -0.00001 -0.00004 1.93223 A4 1.89605 0.00000 0.00001 0.00000 0.00001 1.89606 A5 1.93889 0.00000 0.00000 0.00002 0.00002 1.93891 A6 1.92067 0.00001 0.00004 -0.00001 0.00003 1.92070 A7 1.91001 0.00000 0.00005 -0.00001 0.00004 1.91005 A8 1.92580 0.00000 0.00002 -0.00002 0.00000 1.92580 A9 1.91468 0.00000 -0.00005 -0.00008 -0.00014 1.91455 A10 1.95505 0.00001 0.00001 0.00013 0.00014 1.95519 A11 1.91962 0.00000 -0.00005 0.00007 0.00002 1.91963 A12 1.83752 0.00000 0.00002 -0.00009 -0.00007 1.83745 A13 1.89846 -0.00001 -0.00007 0.00003 -0.00004 1.89842 A14 1.87989 0.00000 0.00000 0.00002 0.00002 1.87991 A15 2.00200 0.00002 0.00010 0.00006 0.00016 2.00216 A16 1.85467 0.00000 0.00002 -0.00009 -0.00006 1.85460 A17 1.91763 -0.00001 -0.00001 -0.00005 -0.00006 1.91757 A18 1.90522 -0.00001 -0.00005 0.00003 -0.00003 1.90519 A19 1.92246 0.00000 0.00001 0.00003 0.00004 1.92250 A20 1.93020 0.00000 -0.00004 0.00001 -0.00003 1.93017 A21 1.97413 0.00000 0.00006 -0.00004 0.00002 1.97415 A22 1.86628 0.00000 0.00001 -0.00006 -0.00005 1.86622 A23 1.89946 0.00000 -0.00005 0.00008 0.00004 1.89949 A24 1.86739 0.00000 0.00000 -0.00002 -0.00001 1.86737 A25 1.95851 0.00000 -0.00006 0.00008 0.00003 1.95854 A26 1.95274 0.00002 0.00010 0.00003 0.00013 1.95287 A27 1.95216 -0.00002 0.00006 -0.00012 -0.00007 1.95209 A28 1.91702 0.00000 0.00002 0.00004 0.00005 1.91707 A29 1.80586 0.00001 -0.00002 0.00001 0.00000 1.80585 A30 1.87024 -0.00001 -0.00012 -0.00004 -0.00016 1.87009 A31 1.93058 0.00000 0.00002 -0.00004 -0.00002 1.93056 A32 1.93472 0.00001 0.00006 0.00005 0.00011 1.93483 A33 1.91907 0.00000 -0.00010 0.00003 -0.00007 1.91900 A34 1.89971 0.00000 0.00002 0.00000 0.00002 1.89973 A35 1.89571 0.00000 0.00001 -0.00003 -0.00002 1.89569 A36 1.88294 0.00000 0.00000 -0.00003 -0.00003 1.88291 A37 1.89871 0.00000 -0.00001 0.00000 -0.00002 1.89870 A38 1.94840 0.00000 -0.00001 -0.00008 -0.00009 1.94831 D1 1.00017 0.00000 0.00013 -0.00004 0.00008 1.00026 D2 -3.12414 0.00000 0.00018 0.00010 0.00028 -3.12386 D3 -1.10737 0.00000 0.00020 -0.00007 0.00012 -1.10725 D4 -1.09084 0.00000 0.00014 -0.00006 0.00008 -1.09076 D5 1.06803 0.00001 0.00020 0.00008 0.00028 1.06831 D6 3.08480 0.00000 0.00021 -0.00009 0.00012 3.08492 D7 3.09181 0.00000 0.00011 -0.00007 0.00003 3.09184 D8 -1.03250 0.00000 0.00016 0.00007 0.00023 -1.03227 D9 0.98426 0.00000 0.00018 -0.00010 0.00007 0.98434 D10 1.00447 0.00000 -0.00007 -0.00013 -0.00020 1.00426 D11 -0.99875 0.00000 -0.00007 -0.00005 -0.00012 -0.99887 D12 -3.12365 0.00000 -0.00007 -0.00014 -0.00021 -3.12386 D13 -1.13708 0.00000 -0.00014 -0.00018 -0.00032 -1.13741 D14 -3.14030 0.00000 -0.00013 -0.00011 -0.00024 -3.14054 D15 1.01798 0.00000 -0.00013 -0.00019 -0.00033 1.01766 D16 3.10901 0.00000 -0.00014 -0.00020 -0.00034 3.10867 D17 1.10579 0.00000 -0.00014 -0.00012 -0.00025 1.10554 D18 -1.01911 0.00000 -0.00013 -0.00021 -0.00034 -1.01945 D19 -1.14393 0.00000 0.00025 0.00027 0.00052 -1.14341 D20 3.03028 0.00000 0.00017 0.00026 0.00043 3.03071 D21 0.94980 0.00000 0.00020 0.00024 0.00044 0.95024 D22 0.98864 0.00000 0.00033 0.00034 0.00067 0.98930 D23 -1.12034 0.00000 0.00025 0.00032 0.00057 -1.11976 D24 3.08237 0.00000 0.00028 0.00030 0.00059 3.08295 D25 3.07459 0.00001 0.00029 0.00043 0.00072 3.07531 D26 0.96561 0.00000 0.00021 0.00042 0.00063 0.96624 D27 -1.11487 0.00000 0.00024 0.00040 0.00064 -1.11422 D28 1.02620 0.00001 0.00107 0.00139 0.00246 1.02867 D29 -1.07552 0.00001 0.00108 0.00141 0.00249 -1.07303 D30 3.09833 0.00001 0.00109 0.00127 0.00236 3.10068 D31 0.86068 0.00000 -0.00002 -0.00009 -0.00011 0.86058 D32 -1.19851 0.00000 -0.00002 -0.00003 -0.00005 -1.19856 D33 2.99054 0.00000 -0.00003 0.00001 -0.00002 2.99051 D34 3.00546 0.00000 -0.00004 -0.00005 -0.00010 3.00537 D35 0.94627 0.00001 -0.00004 0.00000 -0.00004 0.94623 D36 -1.14787 0.00000 -0.00006 0.00005 -0.00001 -1.14788 D37 -1.25036 -0.00001 -0.00005 -0.00017 -0.00023 -1.25058 D38 2.97364 0.00000 -0.00005 -0.00012 -0.00017 2.97347 D39 0.87950 0.00000 -0.00007 -0.00007 -0.00014 0.87936 D40 0.93031 0.00000 0.00015 0.00000 0.00015 0.93046 D41 3.09435 0.00001 0.00020 0.00013 0.00034 3.09469 D42 -1.09031 0.00000 0.00016 0.00002 0.00018 -1.09013 D43 3.07300 0.00000 0.00016 0.00007 0.00023 3.07323 D44 -1.04615 0.00001 0.00022 0.00021 0.00042 -1.04573 D45 1.05237 0.00000 0.00018 0.00009 0.00027 1.05264 D46 -1.19940 0.00000 0.00015 0.00003 0.00018 -1.19922 D47 0.96464 0.00001 0.00021 0.00016 0.00037 0.96501 D48 3.06316 0.00000 0.00017 0.00005 0.00022 3.06338 D49 -1.23277 -0.00001 0.00006 -0.00016 -0.00010 -1.23287 D50 2.93873 0.00000 0.00011 -0.00020 -0.00009 2.93864 D51 0.91331 0.00000 0.00015 -0.00023 -0.00008 0.91322 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-7.751443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.055945 -1.748986 -1.361639 2 6 0 -2.528487 -0.827867 -1.013184 3 1 0 -2.714962 -0.197738 -1.883664 4 1 0 -3.484321 -1.082666 -0.556644 5 6 0 -1.637766 -0.114320 0.000926 6 6 0 -0.269103 0.174670 -0.634751 7 1 0 -0.419663 0.774203 -1.537107 8 1 0 0.151524 -0.779097 -0.967256 9 6 0 0.727710 0.866765 0.286409 10 1 0 0.777733 0.347426 1.243624 11 1 0 0.410224 1.890070 0.496178 12 6 0 2.121098 0.947185 -0.299250 13 1 0 2.125572 1.397451 -1.292050 14 1 0 2.805630 1.486086 0.354064 15 6 0 -2.314835 1.154331 0.499413 16 1 0 -2.421765 1.876138 -0.310809 17 1 0 -1.739468 1.610601 1.303284 18 1 0 -3.304761 0.919072 0.888431 19 8 0 -1.474931 -0.933314 1.158264 20 1 0 -1.082988 -1.767303 0.893685 21 8 0 2.689195 -0.367669 -0.522303 22 8 0 2.984058 -0.959357 0.598787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092326 0.000000 3 H 1.764422 1.090675 0.000000 4 H 1.769819 1.089482 1.770874 0.000000 5 C 2.168775 1.526745 2.172323 2.158320 0.000000 6 C 2.724265 2.500621 2.771407 3.453205 1.536501 7 H 3.012423 2.699678 2.516579 3.715024 2.153786 8 H 2.443182 2.680848 3.065049 3.671529 2.140294 9 C 4.160162 3.894038 4.206468 4.717227 2.576724 10 H 4.383157 4.172000 4.719751 4.842647 2.755384 11 H 4.772442 4.278011 4.448525 5.011295 2.908112 12 C 5.083866 5.027837 5.216195 5.967183 3.917391 13 H 5.233545 5.166243 5.130829 6.177597 4.256754 14 H 6.086397 5.972984 6.190284 6.855024 4.736008 15 C 3.458293 2.502540 2.768980 2.736259 1.521969 16 H 3.792043 2.795776 2.619312 3.153408 2.161888 17 H 4.299860 3.454664 3.791875 3.709115 2.163755 18 H 3.706870 2.696393 3.046249 2.475366 2.152775 19 O 2.711606 2.415840 3.366314 2.645915 1.427129 20 H 2.456312 2.570633 3.583370 2.887661 1.958864 21 O 5.012870 5.260888 5.575580 6.214878 4.365838 22 O 5.465200 5.744901 6.262704 6.571922 4.736326 6 7 8 9 10 6 C 0.000000 7 H 1.093780 0.000000 8 H 1.094147 1.750350 0.000000 9 C 1.523538 2.156442 2.147679 0.000000 10 H 2.157313 3.057509 2.559136 1.090172 0.000000 11 H 2.164043 2.463355 3.054999 1.091767 1.753137 12 C 2.534246 2.831551 2.702869 1.513602 2.131853 13 H 2.767979 2.631865 2.956302 2.174207 3.057591 14 H 3.485907 3.806024 3.731114 2.169305 2.490026 15 C 2.535958 2.807773 3.460085 3.063518 3.281603 16 H 2.762948 2.593546 3.755398 3.360759 3.871693 17 H 2.824863 3.241800 3.800244 2.770252 2.816996 18 H 3.476986 3.772003 4.274723 4.077498 4.137595 19 O 2.428281 3.360688 2.680852 2.975238 2.592696 20 H 2.601881 3.578828 2.442063 3.253572 2.838454 21 O 3.009702 3.463913 2.609028 2.454641 2.698805 22 O 3.659330 4.376367 3.241640 2.919488 2.644120 11 12 13 14 15 11 H 0.000000 12 C 2.109224 0.000000 13 H 2.526431 1.090143 0.000000 14 H 2.433386 1.088952 1.783262 0.000000 15 C 2.822634 4.512014 4.794336 5.133258 0.000000 16 H 2.944755 4.636884 4.676564 5.283924 1.090366 17 H 2.313158 4.232281 4.660443 4.644829 1.088778 18 H 3.859768 5.554396 5.871274 6.159864 1.089328 19 O 3.458853 4.311849 4.939648 4.982311 2.344735 20 H 3.970400 4.365513 5.008789 5.098733 3.195128 21 O 3.365769 1.449596 2.006447 2.053773 5.329231 22 O 3.841144 2.277295 3.141147 2.464125 5.705771 16 17 18 19 20 16 H 0.000000 17 H 1.772382 0.000000 18 H 1.770263 1.760811 0.000000 19 O 3.308729 2.561740 2.617713 0.000000 20 H 4.064209 3.465397 3.486103 0.958728 0.000000 21 O 5.585814 5.182603 6.290737 4.525947 4.265368 22 O 6.171736 5.423348 6.569751 4.494027 4.156995 21 22 21 O 0.000000 22 O 1.301492 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 2.052345 -1.717384 1.390849 2 6 0 2.522025 -0.801693 1.024671 3 1 0 2.709072 -0.155487 1.883159 4 1 0 3.477385 -1.062619 0.570605 5 6 0 1.627397 -0.108599 -0.000128 6 6 0 0.259544 0.188850 0.633383 7 1 0 0.410816 0.804964 1.524380 8 1 0 -0.158186 -0.759659 0.984085 9 6 0 -0.740916 0.861947 -0.297846 10 1 0 -0.791956 0.325241 -1.245379 11 1 0 -0.426203 1.881980 -0.526852 12 6 0 -2.133142 0.949900 0.289490 13 1 0 -2.136362 1.418069 1.273980 14 1 0 -2.820367 1.475368 -0.371887 15 6 0 2.300483 1.152299 -0.523083 16 1 0 2.407642 1.888900 0.273682 17 1 0 1.722264 1.592662 -1.333750 18 1 0 3.290044 0.912208 -0.910071 19 8 0 1.463761 -0.948783 -1.142060 20 1 0 1.074292 -1.778703 -0.861510 21 8 0 -2.697780 -0.361944 0.537642 22 8 0 -2.993872 -0.974494 -0.571860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0000442 0.7722320 0.7382123 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 489.8605734239 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 = 489.8459502220 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000000 0.000004 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046334683 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000343 -0.000003750 -0.000002642 2 6 0.000000808 0.000000492 0.000004714 3 1 -0.000002803 0.000003602 -0.000005084 4 1 -0.000003108 0.000000339 0.000002521 5 6 0.000007668 0.000019535 -0.000025081 6 6 -0.000013629 -0.000006176 0.000014978 7 1 0.000001126 0.000003609 -0.000008163 8 1 -0.000000060 -0.000005548 -0.000006084 9 6 0.000005530 -0.000003010 -0.000011266 10 1 0.000001142 -0.000002622 0.000010563 11 1 -0.000006792 0.000004524 0.000006658 12 6 -0.000001448 0.000023526 -0.000011295 13 1 0.000000307 0.000003024 -0.000002978 14 1 0.000002362 -0.000001331 0.000003606 15 6 0.000006009 -0.000009703 0.000003427 16 1 -0.000001239 0.000005508 -0.000003467 17 1 0.000004166 0.000004069 0.000004541 18 1 -0.000004142 0.000000134 0.000002937 19 8 -0.000008090 -0.000006079 0.000019752 20 1 0.000009647 -0.000005109 -0.000002413 21 8 0.000007857 -0.000046668 0.000056806 22 8 -0.000005653 0.000021636 -0.000052029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056806 RMS 0.000013734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055095 RMS 0.000007062 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= -9.72D-08 DEPred=-7.75D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.80D-03 DXMaxT set to 3.31D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.00282 0.00314 0.00381 0.00450 Eigenvalues --- 0.00478 0.00689 0.03463 0.03526 0.04302 Eigenvalues --- 0.04763 0.04852 0.04944 0.05323 0.05503 Eigenvalues --- 0.05569 0.05576 0.05666 0.06036 0.07332 Eigenvalues --- 0.08458 0.08704 0.11813 0.12278 0.12475 Eigenvalues --- 0.13968 0.15895 0.15986 0.16000 0.16013 Eigenvalues --- 0.16037 0.16083 0.16430 0.16495 0.17184 Eigenvalues --- 0.21525 0.22169 0.23934 0.27008 0.28233 Eigenvalues --- 0.29156 0.29724 0.29907 0.31751 0.33822 Eigenvalues --- 0.33906 0.34013 0.34089 0.34205 0.34248 Eigenvalues --- 0.34269 0.34312 0.34356 0.34476 0.34666 Eigenvalues --- 0.37171 0.38135 0.38999 0.53303 0.64657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.38839601D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.36654 -0.43557 0.03091 0.02751 0.01060 Iteration 1 RMS(Cart)= 0.00020288 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 0.00001 -0.00002 0.00002 0.00000 2.06420 R2 2.06108 0.00001 -0.00001 0.00002 0.00001 2.06109 R3 2.05882 0.00000 -0.00002 0.00002 0.00000 2.05882 R4 2.88513 0.00000 -0.00002 0.00001 0.00000 2.88513 R5 2.90357 -0.00001 -0.00004 -0.00005 -0.00009 2.90348 R6 2.87610 0.00000 -0.00002 -0.00001 -0.00003 2.87608 R7 2.69688 0.00002 0.00010 0.00000 0.00010 2.69698 R8 2.06694 0.00001 -0.00001 0.00002 0.00001 2.06696 R9 2.06764 0.00001 -0.00002 0.00002 0.00001 2.06765 R10 2.87907 0.00001 -0.00001 0.00002 0.00001 2.87908 R11 2.06013 0.00001 -0.00001 0.00002 0.00002 2.06015 R12 2.06314 0.00001 -0.00001 0.00003 0.00001 2.06315 R13 2.86029 0.00000 -0.00004 0.00002 -0.00002 2.86027 R14 2.06007 0.00000 -0.00001 0.00001 0.00000 2.06007 R15 2.05782 0.00000 -0.00004 0.00003 -0.00001 2.05781 R16 2.73934 0.00002 0.00007 0.00004 0.00011 2.73945 R17 2.06049 0.00001 -0.00002 0.00003 0.00001 2.06050 R18 2.05749 0.00001 -0.00002 0.00003 0.00000 2.05750 R19 2.05853 0.00000 -0.00001 0.00001 0.00000 2.05853 R20 1.81173 0.00001 -0.00003 0.00003 0.00000 1.81174 R21 2.45946 -0.00006 -0.00004 -0.00004 -0.00008 2.45938 A1 1.88237 0.00000 -0.00001 0.00001 0.00000 1.88237 A2 1.89230 0.00000 -0.00001 0.00000 -0.00001 1.89229 A3 1.93223 0.00000 -0.00001 0.00001 0.00000 1.93224 A4 1.89606 0.00000 0.00000 0.00000 0.00000 1.89606 A5 1.93891 0.00000 0.00001 0.00001 0.00002 1.93893 A6 1.92070 0.00000 0.00002 -0.00003 -0.00001 1.92069 A7 1.91005 0.00000 0.00002 0.00002 0.00003 1.91008 A8 1.92580 0.00000 0.00000 0.00002 0.00003 1.92582 A9 1.91455 0.00000 -0.00004 0.00001 -0.00003 1.91451 A10 1.95519 0.00000 0.00006 -0.00002 0.00004 1.95522 A11 1.91963 0.00000 -0.00001 -0.00003 -0.00003 1.91960 A12 1.83745 0.00000 -0.00003 0.00000 -0.00003 1.83742 A13 1.89842 0.00000 -0.00001 0.00001 0.00000 1.89842 A14 1.87991 0.00000 0.00001 0.00000 0.00000 1.87991 A15 2.00216 0.00000 0.00006 -0.00004 0.00002 2.00218 A16 1.85460 0.00000 -0.00003 -0.00001 -0.00004 1.85456 A17 1.91757 0.00000 -0.00003 0.00001 -0.00002 1.91755 A18 1.90519 0.00000 -0.00001 0.00004 0.00003 1.90522 A19 1.92250 0.00000 0.00001 0.00001 0.00003 1.92252 A20 1.93017 0.00000 -0.00001 -0.00001 -0.00003 1.93014 A21 1.97415 0.00000 0.00000 -0.00001 -0.00001 1.97414 A22 1.86622 0.00000 -0.00003 -0.00002 -0.00005 1.86617 A23 1.89949 0.00000 0.00001 -0.00002 -0.00001 1.89949 A24 1.86737 0.00001 0.00001 0.00005 0.00007 1.86744 A25 1.95854 0.00000 0.00002 -0.00001 0.00001 1.95855 A26 1.95287 0.00000 0.00005 -0.00002 0.00004 1.95291 A27 1.95209 -0.00001 -0.00006 -0.00002 -0.00008 1.95200 A28 1.91707 0.00000 0.00003 0.00000 0.00003 1.91710 A29 1.80585 0.00001 0.00001 0.00004 0.00005 1.80591 A30 1.87009 0.00000 -0.00006 0.00001 -0.00005 1.87003 A31 1.93056 0.00000 -0.00001 0.00001 0.00000 1.93056 A32 1.93483 0.00000 0.00004 -0.00001 0.00003 1.93487 A33 1.91900 0.00000 -0.00001 -0.00001 -0.00002 1.91898 A34 1.89973 0.00000 0.00000 0.00000 0.00000 1.89973 A35 1.89569 0.00000 -0.00001 0.00000 -0.00001 1.89568 A36 1.88291 0.00000 -0.00002 0.00001 0.00000 1.88291 A37 1.89870 0.00000 0.00000 -0.00003 -0.00003 1.89867 A38 1.94831 0.00001 -0.00003 0.00009 0.00006 1.94836 D1 1.00026 0.00000 -0.00003 0.00001 -0.00002 1.00024 D2 -3.12386 0.00000 0.00006 0.00001 0.00007 -3.12379 D3 -1.10725 0.00000 0.00000 0.00003 0.00002 -1.10723 D4 -1.09076 0.00000 -0.00002 -0.00002 -0.00003 -1.09079 D5 1.06831 0.00000 0.00007 -0.00002 0.00005 1.06836 D6 3.08492 0.00000 0.00001 0.00000 0.00001 3.08493 D7 3.09184 0.00000 -0.00003 0.00000 -0.00004 3.09181 D8 -1.03227 0.00000 0.00005 0.00000 0.00005 -1.03222 D9 0.98434 0.00000 -0.00001 0.00001 0.00001 0.98434 D10 1.00426 0.00000 -0.00007 0.00007 0.00000 1.00427 D11 -0.99887 0.00000 -0.00004 0.00008 0.00005 -0.99882 D12 -3.12386 0.00000 -0.00007 0.00007 -0.00001 -3.12387 D13 -1.13741 0.00000 -0.00012 0.00005 -0.00008 -1.13748 D14 -3.14054 0.00000 -0.00009 0.00006 -0.00003 -3.14057 D15 1.01766 0.00000 -0.00013 0.00004 -0.00009 1.01757 D16 3.10867 0.00000 -0.00011 0.00008 -0.00004 3.10864 D17 1.10554 0.00000 -0.00008 0.00009 0.00001 1.10555 D18 -1.01945 0.00000 -0.00012 0.00007 -0.00005 -1.01950 D19 -1.14341 0.00000 0.00011 0.00010 0.00021 -1.14320 D20 3.03071 0.00000 0.00009 0.00010 0.00019 3.03090 D21 0.95024 0.00000 0.00009 0.00009 0.00018 0.95043 D22 0.98930 0.00000 0.00017 0.00012 0.00030 0.98960 D23 -1.11976 0.00000 0.00015 0.00012 0.00028 -1.11949 D24 3.08295 0.00000 0.00015 0.00012 0.00027 3.08322 D25 3.07531 0.00000 0.00018 0.00008 0.00025 3.07556 D26 0.96624 0.00000 0.00015 0.00008 0.00023 0.96648 D27 -1.11422 0.00000 0.00015 0.00007 0.00023 -1.11400 D28 1.02867 0.00000 0.00045 0.00057 0.00101 1.02968 D29 -1.07303 0.00000 0.00046 0.00056 0.00101 -1.07202 D30 3.10068 0.00000 0.00041 0.00060 0.00101 3.10169 D31 0.86058 0.00000 0.00002 0.00000 0.00003 0.86060 D32 -1.19856 0.00000 0.00006 0.00003 0.00009 -1.19847 D33 2.99051 0.00000 0.00005 -0.00002 0.00003 2.99054 D34 3.00537 0.00000 0.00004 -0.00001 0.00003 3.00540 D35 0.94623 0.00000 0.00007 0.00002 0.00009 0.94633 D36 -1.14788 0.00000 0.00006 -0.00003 0.00003 -1.14785 D37 -1.25058 0.00000 -0.00002 0.00000 -0.00002 -1.25060 D38 2.97347 0.00000 0.00002 0.00003 0.00005 2.97352 D39 0.87936 0.00000 0.00001 -0.00002 -0.00001 0.87934 D40 0.93046 0.00000 -0.00001 -0.00005 -0.00006 0.93040 D41 3.09469 0.00000 0.00009 -0.00007 0.00002 3.09471 D42 -1.09013 0.00000 0.00000 -0.00008 -0.00008 -1.09021 D43 3.07323 0.00000 0.00002 -0.00006 -0.00004 3.07319 D44 -1.04573 0.00000 0.00012 -0.00007 0.00005 -1.04568 D45 1.05264 0.00000 0.00003 -0.00008 -0.00005 1.05259 D46 -1.19922 0.00000 0.00000 -0.00007 -0.00007 -1.19928 D47 0.96501 0.00000 0.00009 -0.00008 0.00001 0.96503 D48 3.06338 0.00000 0.00001 -0.00009 -0.00008 3.06329 D49 -1.23287 0.00000 -0.00034 -0.00022 -0.00056 -1.23343 D50 2.93864 0.00000 -0.00034 -0.00022 -0.00056 2.93808 D51 0.91322 -0.00001 -0.00035 -0.00025 -0.00060 0.91262 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.641052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5365 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4271 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5235 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5136 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4496 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9587 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3015 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.8516 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4209 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7088 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6364 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0916 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0479 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4378 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3401 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6954 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.024 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.987 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.2782 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7713 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7109 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.715 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2609 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8688 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1595 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.151 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5906 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.1103 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9267 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.833 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9926 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2163 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8912 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8464 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8399 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.4679 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.148 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.613 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8578 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9509 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8468 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6153 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8825 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7873 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6298 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.3104 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.984 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.4408 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.4959 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.2097 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.7528 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.1496 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.1448 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.3983 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.54 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.2311 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -178.984 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -65.1686 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.9398 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.3074 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 178.1138 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 63.3427 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.4102 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.5125 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.6469 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4449 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.6828 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.1578 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6403 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.2022 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.3616 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.8404 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.9383 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -61.4801 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.6561 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.3073 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.6724 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.3438 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.1949 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.2152 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.7686 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.6531 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.3672 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.3834 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 53.3116 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 177.3128 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -62.4599 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 176.0831 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -59.9156 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 60.3117 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -68.71 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 55.2912 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 175.5185 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -70.6382 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 168.3717 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 52.3239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.055945 -1.748986 -1.361639 2 6 0 -2.528487 -0.827867 -1.013184 3 1 0 -2.714962 -0.197738 -1.883664 4 1 0 -3.484321 -1.082666 -0.556644 5 6 0 -1.637766 -0.114320 0.000926 6 6 0 -0.269103 0.174670 -0.634751 7 1 0 -0.419663 0.774203 -1.537107 8 1 0 0.151524 -0.779097 -0.967256 9 6 0 0.727710 0.866765 0.286409 10 1 0 0.777733 0.347426 1.243624 11 1 0 0.410224 1.890070 0.496178 12 6 0 2.121098 0.947185 -0.299250 13 1 0 2.125572 1.397451 -1.292050 14 1 0 2.805630 1.486086 0.354064 15 6 0 -2.314835 1.154331 0.499413 16 1 0 -2.421765 1.876138 -0.310809 17 1 0 -1.739468 1.610601 1.303284 18 1 0 -3.304761 0.919072 0.888431 19 8 0 -1.474931 -0.933314 1.158264 20 1 0 -1.082988 -1.767303 0.893685 21 8 0 2.689195 -0.367669 -0.522303 22 8 0 2.984058 -0.959357 0.598787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092326 0.000000 3 H 1.764422 1.090675 0.000000 4 H 1.769819 1.089482 1.770874 0.000000 5 C 2.168775 1.526745 2.172323 2.158320 0.000000 6 C 2.724265 2.500621 2.771407 3.453205 1.536501 7 H 3.012423 2.699678 2.516579 3.715024 2.153786 8 H 2.443182 2.680848 3.065049 3.671529 2.140294 9 C 4.160162 3.894038 4.206468 4.717227 2.576724 10 H 4.383157 4.172000 4.719751 4.842647 2.755384 11 H 4.772442 4.278011 4.448525 5.011295 2.908112 12 C 5.083866 5.027837 5.216195 5.967183 3.917391 13 H 5.233545 5.166243 5.130829 6.177597 4.256754 14 H 6.086397 5.972984 6.190284 6.855024 4.736008 15 C 3.458293 2.502540 2.768980 2.736259 1.521969 16 H 3.792043 2.795776 2.619312 3.153408 2.161888 17 H 4.299860 3.454664 3.791875 3.709115 2.163755 18 H 3.706870 2.696393 3.046249 2.475366 2.152775 19 O 2.711606 2.415840 3.366314 2.645915 1.427129 20 H 2.456312 2.570633 3.583370 2.887661 1.958864 21 O 5.012870 5.260888 5.575580 6.214878 4.365838 22 O 5.465200 5.744901 6.262704 6.571922 4.736326 6 7 8 9 10 6 C 0.000000 7 H 1.093780 0.000000 8 H 1.094147 1.750350 0.000000 9 C 1.523538 2.156442 2.147679 0.000000 10 H 2.157313 3.057509 2.559136 1.090172 0.000000 11 H 2.164043 2.463355 3.054999 1.091767 1.753137 12 C 2.534246 2.831551 2.702869 1.513602 2.131853 13 H 2.767979 2.631865 2.956302 2.174207 3.057591 14 H 3.485907 3.806024 3.731114 2.169305 2.490026 15 C 2.535958 2.807773 3.460085 3.063518 3.281603 16 H 2.762948 2.593546 3.755398 3.360759 3.871693 17 H 2.824863 3.241800 3.800244 2.770252 2.816996 18 H 3.476986 3.772003 4.274723 4.077498 4.137595 19 O 2.428281 3.360688 2.680852 2.975238 2.592696 20 H 2.601881 3.578828 2.442063 3.253572 2.838454 21 O 3.009702 3.463913 2.609028 2.454641 2.698805 22 O 3.659330 4.376367 3.241640 2.919488 2.644120 11 12 13 14 15 11 H 0.000000 12 C 2.109224 0.000000 13 H 2.526431 1.090143 0.000000 14 H 2.433386 1.088952 1.783262 0.000000 15 C 2.822634 4.512014 4.794336 5.133258 0.000000 16 H 2.944755 4.636884 4.676564 5.283924 1.090366 17 H 2.313158 4.232281 4.660443 4.644829 1.088778 18 H 3.859768 5.554396 5.871274 6.159864 1.089328 19 O 3.458853 4.311849 4.939648 4.982311 2.344735 20 H 3.970400 4.365513 5.008789 5.098733 3.195128 21 O 3.365769 1.449596 2.006447 2.053773 5.329231 22 O 3.841144 2.277295 3.141147 2.464125 5.705771 16 17 18 19 20 16 H 0.000000 17 H 1.772382 0.000000 18 H 1.770263 1.760811 0.000000 19 O 3.308729 2.561740 2.617713 0.000000 20 H 4.064209 3.465397 3.486103 0.958728 0.000000 21 O 5.585814 5.182603 6.290737 4.525947 4.265368 22 O 6.171736 5.423348 6.569751 4.494027 4.156995 21 22 21 O 0.000000 22 O 1.301492 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 2.052345 -1.717384 1.390849 2 6 0 2.522025 -0.801693 1.024671 3 1 0 2.709072 -0.155487 1.883159 4 1 0 3.477385 -1.062619 0.570605 5 6 0 1.627397 -0.108599 -0.000128 6 6 0 0.259544 0.188850 0.633383 7 1 0 0.410816 0.804964 1.524380 8 1 0 -0.158186 -0.759659 0.984085 9 6 0 -0.740916 0.861947 -0.297846 10 1 0 -0.791956 0.325241 -1.245379 11 1 0 -0.426203 1.881980 -0.526852 12 6 0 -2.133142 0.949900 0.289490 13 1 0 -2.136362 1.418069 1.273980 14 1 0 -2.820367 1.475368 -0.371887 15 6 0 2.300483 1.152299 -0.523083 16 1 0 2.407642 1.888900 0.273682 17 1 0 1.722264 1.592662 -1.333750 18 1 0 3.290044 0.912208 -0.910071 19 8 0 1.463761 -0.948783 -1.142060 20 1 0 1.074292 -1.778703 -0.861510 21 8 0 -2.697780 -0.361944 0.537642 22 8 0 -2.993872 -0.974494 -0.571860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0000442 0.7722320 0.7382123 ********************************************************************** 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 -- -19.37411 -19.32185 -19.25183 -10.35229 -10.34991 Alpha occ. eigenvalues -- -10.29520 -10.29023 -10.27828 -10.27523 -1.30834 Alpha occ. eigenvalues -- -1.13066 -0.98885 -0.91221 -0.86573 -0.79740 Alpha occ. eigenvalues -- -0.78602 -0.70804 -0.67058 -0.62342 -0.60928 Alpha occ. eigenvalues -- -0.59438 -0.57849 -0.55775 -0.54681 -0.51955 Alpha occ. eigenvalues -- -0.50805 -0.49480 -0.47429 -0.46879 -0.45726 Alpha occ. eigenvalues -- -0.44785 -0.43103 -0.42877 -0.40417 -0.36897 Alpha occ. eigenvalues -- -0.36688 -0.35953 Alpha virt. eigenvalues -- 0.02671 0.03235 0.03730 0.04130 0.05135 Alpha virt. eigenvalues -- 0.05395 0.05710 0.05909 0.06307 0.07588 Alpha virt. eigenvalues -- 0.08014 0.08068 0.08762 0.10250 0.10855 Alpha virt. eigenvalues -- 0.10955 0.11428 0.11641 0.11743 0.12216 Alpha virt. eigenvalues -- 0.12594 0.13259 0.13582 0.14258 0.14533 Alpha virt. eigenvalues -- 0.14562 0.15054 0.15785 0.15804 0.16400 Alpha virt. eigenvalues -- 0.16737 0.17466 0.18285 0.18465 0.19151 Alpha virt. eigenvalues -- 0.19444 0.20517 0.20693 0.21174 0.22048 Alpha virt. eigenvalues -- 0.22423 0.22557 0.23189 0.23497 0.23849 Alpha virt. eigenvalues -- 0.24090 0.24681 0.24972 0.25493 0.25890 Alpha virt. eigenvalues -- 0.26305 0.26896 0.27688 0.27767 0.28323 Alpha virt. eigenvalues -- 0.29181 0.29416 0.30006 0.30402 0.30626 Alpha virt. eigenvalues -- 0.31097 0.31516 0.31889 0.32426 0.33508 Alpha virt. eigenvalues -- 0.34077 0.34415 0.34732 0.35310 0.35705 Alpha virt. eigenvalues -- 0.36362 0.36536 0.37056 0.37460 0.37626 Alpha virt. eigenvalues -- 0.37985 0.38040 0.38961 0.39565 0.39771 Alpha virt. eigenvalues -- 0.40005 0.41092 0.41173 0.41571 0.42076 Alpha virt. eigenvalues -- 0.42335 0.42699 0.43058 0.43625 0.44098 Alpha virt. eigenvalues -- 0.44174 0.44703 0.45586 0.45893 0.46077 Alpha virt. eigenvalues -- 0.46775 0.47600 0.47857 0.48636 0.48837 Alpha virt. eigenvalues -- 0.49048 0.49915 0.50063 0.50509 0.51401 Alpha virt. eigenvalues -- 0.51899 0.52367 0.52851 0.53181 0.53607 Alpha virt. eigenvalues -- 0.53966 0.54627 0.54897 0.55264 0.55653 Alpha virt. eigenvalues -- 0.56487 0.57107 0.57609 0.57898 0.58493 Alpha virt. eigenvalues -- 0.59072 0.59865 0.60350 0.60729 0.61322 Alpha virt. eigenvalues -- 0.61722 0.62228 0.62584 0.63127 0.63952 Alpha virt. eigenvalues -- 0.64619 0.65497 0.66393 0.67422 0.68423 Alpha virt. eigenvalues -- 0.69106 0.69804 0.70340 0.70860 0.71725 Alpha virt. eigenvalues -- 0.72299 0.73540 0.73811 0.74808 0.75311 Alpha virt. eigenvalues -- 0.75639 0.76043 0.76855 0.77423 0.77653 Alpha virt. eigenvalues -- 0.77802 0.78947 0.79536 0.80208 0.80466 Alpha virt. eigenvalues -- 0.80704 0.81954 0.82535 0.82751 0.83994 Alpha virt. eigenvalues -- 0.84493 0.84983 0.85324 0.86137 0.86427 Alpha virt. eigenvalues -- 0.86920 0.88132 0.88562 0.89063 0.89382 Alpha virt. eigenvalues -- 0.90153 0.90902 0.91138 0.91365 0.91832 Alpha virt. eigenvalues -- 0.92410 0.93034 0.93789 0.94586 0.94895 Alpha virt. eigenvalues -- 0.95671 0.96203 0.96436 0.97336 0.97606 Alpha virt. eigenvalues -- 0.98773 0.99053 0.99329 0.99777 1.00817 Alpha virt. eigenvalues -- 1.01034 1.01900 1.02073 1.03230 1.03434 Alpha virt. eigenvalues -- 1.03713 1.04256 1.05177 1.06007 1.07047 Alpha virt. eigenvalues -- 1.07455 1.08148 1.08770 1.09442 1.09905 Alpha virt. eigenvalues -- 1.10882 1.11279 1.11865 1.12816 1.12869 Alpha virt. eigenvalues -- 1.13477 1.14585 1.15018 1.15363 1.16664 Alpha virt. eigenvalues -- 1.16976 1.17945 1.18163 1.18876 1.20039 Alpha virt. eigenvalues -- 1.20307 1.21778 1.22398 1.22759 1.22961 Alpha virt. eigenvalues -- 1.23809 1.24181 1.24753 1.25764 1.26404 Alpha virt. eigenvalues -- 1.27405 1.27710 1.29502 1.30370 1.31118 Alpha virt. eigenvalues -- 1.31671 1.32289 1.33042 1.34407 1.34847 Alpha virt. eigenvalues -- 1.35951 1.36720 1.37328 1.38485 1.38885 Alpha virt. eigenvalues -- 1.39309 1.40538 1.41065 1.41410 1.41983 Alpha virt. eigenvalues -- 1.43060 1.44103 1.44540 1.45398 1.45726 Alpha virt. eigenvalues -- 1.47142 1.47243 1.48206 1.48985 1.49889 Alpha virt. eigenvalues -- 1.50626 1.51693 1.52322 1.53081 1.53643 Alpha virt. eigenvalues -- 1.53911 1.54528 1.54874 1.55460 1.56326 Alpha virt. eigenvalues -- 1.56457 1.57606 1.58604 1.59176 1.60058 Alpha virt. eigenvalues -- 1.60640 1.61309 1.61448 1.62211 1.62592 Alpha virt. eigenvalues -- 1.62663 1.63411 1.64274 1.65125 1.66012 Alpha virt. eigenvalues -- 1.66341 1.67279 1.67975 1.68649 1.69009 Alpha virt. eigenvalues -- 1.69757 1.70724 1.71129 1.71268 1.72215 Alpha virt. eigenvalues -- 1.73210 1.74144 1.75725 1.75776 1.76608 Alpha virt. eigenvalues -- 1.76889 1.77600 1.78681 1.79431 1.79723 Alpha virt. eigenvalues -- 1.80528 1.81252 1.82211 1.82959 1.83151 Alpha virt. eigenvalues -- 1.85224 1.86163 1.87034 1.87061 1.88609 Alpha virt. eigenvalues -- 1.88975 1.90758 1.91212 1.91916 1.92424 Alpha virt. eigenvalues -- 1.93634 1.94357 1.94774 1.95707 1.96508 Alpha virt. eigenvalues -- 1.97374 1.98503 1.99397 2.00444 2.01276 Alpha virt. eigenvalues -- 2.02511 2.03826 2.04405 2.05036 2.05885 Alpha virt. eigenvalues -- 2.06816 2.07330 2.07974 2.08412 2.09582 Alpha virt. eigenvalues -- 2.10967 2.12186 2.12386 2.14367 2.14713 Alpha virt. eigenvalues -- 2.15317 2.16710 2.17472 2.17919 2.18650 Alpha virt. eigenvalues -- 2.19543 2.20818 2.21523 2.21826 2.21929 Alpha virt. eigenvalues -- 2.22834 2.25596 2.26422 2.27083 2.28392 Alpha virt. eigenvalues -- 2.29491 2.30051 2.31462 2.31928 2.34378 Alpha virt. eigenvalues -- 2.36141 2.36457 2.37127 2.37950 2.40370 Alpha virt. eigenvalues -- 2.41149 2.42779 2.44078 2.45654 2.46234 Alpha virt. eigenvalues -- 2.48195 2.48951 2.49930 2.50803 2.51854 Alpha virt. eigenvalues -- 2.54524 2.55131 2.57587 2.59695 2.60953 Alpha virt. eigenvalues -- 2.62487 2.63981 2.65596 2.68051 2.69330 Alpha virt. eigenvalues -- 2.71101 2.72738 2.74716 2.76321 2.78531 Alpha virt. eigenvalues -- 2.80620 2.82729 2.84244 2.88196 2.89645 Alpha virt. eigenvalues -- 2.90912 2.92092 2.93695 2.94147 2.96453 Alpha virt. eigenvalues -- 2.99126 2.99867 3.02316 3.03451 3.07001 Alpha virt. eigenvalues -- 3.09347 3.09882 3.11909 3.13504 3.16742 Alpha virt. eigenvalues -- 3.21330 3.21899 3.25928 3.27440 3.28550 Alpha virt. eigenvalues -- 3.30848 3.31188 3.33650 3.33801 3.35613 Alpha virt. eigenvalues -- 3.36706 3.38574 3.40400 3.42481 3.43105 Alpha virt. eigenvalues -- 3.43914 3.45115 3.46869 3.48199 3.48447 Alpha virt. eigenvalues -- 3.50427 3.51176 3.51502 3.51990 3.52276 Alpha virt. eigenvalues -- 3.54603 3.56243 3.57350 3.58447 3.59576 Alpha virt. eigenvalues -- 3.60480 3.61541 3.61588 3.63113 3.63866 Alpha virt. eigenvalues -- 3.64513 3.64964 3.67580 3.67885 3.69645 Alpha virt. eigenvalues -- 3.70259 3.71485 3.72319 3.73698 3.74800 Alpha virt. eigenvalues -- 3.75449 3.76896 3.77296 3.78021 3.78957 Alpha virt. eigenvalues -- 3.79687 3.81727 3.82960 3.84044 3.84738 Alpha virt. eigenvalues -- 3.85773 3.87500 3.88753 3.89468 3.90089 Alpha virt. eigenvalues -- 3.92144 3.93866 3.94358 3.94979 3.96457 Alpha virt. eigenvalues -- 3.97301 3.97705 3.99365 4.00937 4.01671 Alpha virt. eigenvalues -- 4.04432 4.05651 4.06226 4.08018 4.08133 Alpha virt. eigenvalues -- 4.08630 4.09266 4.09924 4.12962 4.13383 Alpha virt. eigenvalues -- 4.15784 4.16302 4.18155 4.18602 4.19370 Alpha virt. eigenvalues -- 4.21028 4.21769 4.24493 4.26034 4.26832 Alpha virt. eigenvalues -- 4.28475 4.29233 4.29634 4.32809 4.33635 Alpha virt. eigenvalues -- 4.34763 4.37761 4.39345 4.40046 4.41009 Alpha virt. eigenvalues -- 4.41780 4.42368 4.43748 4.46183 4.46919 Alpha virt. eigenvalues -- 4.47743 4.47966 4.49935 4.52217 4.52946 Alpha virt. eigenvalues -- 4.55186 4.56023 4.57755 4.58489 4.60641 Alpha virt. eigenvalues -- 4.61714 4.62710 4.63665 4.65499 4.66350 Alpha virt. eigenvalues -- 4.67668 4.69041 4.69882 4.72435 4.73539 Alpha virt. eigenvalues -- 4.75065 4.75543 4.77631 4.79562 4.81664 Alpha virt. eigenvalues -- 4.83670 4.85226 4.86396 4.86741 4.87742 Alpha virt. eigenvalues -- 4.89383 4.91704 4.93129 4.93754 4.95646 Alpha virt. eigenvalues -- 4.97766 4.99697 5.02347 5.03456 5.04827 Alpha virt. eigenvalues -- 5.05645 5.06942 5.07934 5.08301 5.09926 Alpha virt. eigenvalues -- 5.10828 5.12687 5.13797 5.15089 5.16498 Alpha virt. eigenvalues -- 5.18367 5.18716 5.19540 5.21667 5.23313 Alpha virt. eigenvalues -- 5.25208 5.25863 5.28316 5.28929 5.31689 Alpha virt. eigenvalues -- 5.32101 5.33054 5.35460 5.36684 5.38576 Alpha virt. eigenvalues -- 5.38994 5.40848 5.42578 5.43710 5.45549 Alpha virt. eigenvalues -- 5.48012 5.50439 5.52380 5.53722 5.55687 Alpha virt. eigenvalues -- 5.57704 5.58618 5.61080 5.63465 5.66614 Alpha virt. eigenvalues -- 5.67518 5.69220 5.71291 5.75253 5.78417 Alpha virt. eigenvalues -- 5.82947 5.84410 5.87503 5.88183 5.89641 Alpha virt. eigenvalues -- 5.91510 5.92264 5.94182 5.96006 5.99041 Alpha virt. eigenvalues -- 5.99837 6.02936 6.06468 6.07352 6.09646 Alpha virt. eigenvalues -- 6.13918 6.16704 6.18522 6.20541 6.25220 Alpha virt. eigenvalues -- 6.25886 6.34338 6.40408 6.41512 6.45881 Alpha virt. eigenvalues -- 6.51117 6.54153 6.58242 6.59168 6.60144 Alpha virt. eigenvalues -- 6.61688 6.63485 6.65696 6.67866 6.69542 Alpha virt. eigenvalues -- 6.71741 6.73603 6.76040 6.77161 6.81799 Alpha virt. eigenvalues -- 6.83431 6.87678 6.92750 6.96558 7.06768 Alpha virt. eigenvalues -- 7.07700 7.12722 7.16181 7.19050 7.23892 Alpha virt. eigenvalues -- 7.25440 7.26321 7.33173 7.37658 7.43330 Alpha virt. eigenvalues -- 7.56067 7.67123 7.76059 7.92476 7.97010 Alpha virt. eigenvalues -- 8.23525 8.31884 13.22932 14.84333 16.86757 Alpha virt. eigenvalues -- 17.32526 17.73913 17.81395 18.13344 18.46154 Alpha virt. eigenvalues -- 19.38174 Beta occ. eigenvalues -- -19.36525 -19.30504 -19.25183 -10.35264 -10.34991 Beta occ. eigenvalues -- -10.29492 -10.29023 -10.27828 -10.27522 -1.28001 Beta occ. eigenvalues -- -1.13065 -0.96056 -0.90810 -0.85927 -0.79738 Beta occ. eigenvalues -- -0.78044 -0.70166 -0.67014 -0.60597 -0.60265 Beta occ. eigenvalues -- -0.57572 -0.56594 -0.55619 -0.52837 -0.51763 Beta occ. eigenvalues -- -0.50414 -0.47825 -0.47293 -0.45851 -0.45028 Beta occ. eigenvalues -- -0.44671 -0.42941 -0.42465 -0.40365 -0.36165 Beta occ. eigenvalues -- -0.34949 Beta virt. eigenvalues -- -0.03240 0.02693 0.03281 0.03728 0.04177 Beta virt. eigenvalues -- 0.05203 0.05406 0.05727 0.05958 0.06321 Beta virt. eigenvalues -- 0.07618 0.08049 0.08067 0.08800 0.10276 Beta virt. eigenvalues -- 0.10910 0.10967 0.11482 0.11675 0.11796 Beta virt. eigenvalues -- 0.12273 0.12611 0.13264 0.13597 0.14272 Beta virt. eigenvalues -- 0.14550 0.14691 0.15177 0.15895 0.15985 Beta virt. eigenvalues -- 0.16420 0.16767 0.17509 0.18302 0.18629 Beta virt. eigenvalues -- 0.19131 0.19626 0.20566 0.20787 0.21222 Beta virt. eigenvalues -- 0.22243 0.22484 0.22815 0.23263 0.23659 Beta virt. eigenvalues -- 0.23904 0.24116 0.24929 0.25062 0.25502 Beta virt. eigenvalues -- 0.25964 0.26621 0.27140 0.27769 0.27956 Beta virt. eigenvalues -- 0.28374 0.29315 0.29517 0.30048 0.30443 Beta virt. eigenvalues -- 0.30664 0.31210 0.31609 0.31966 0.32449 Beta virt. eigenvalues -- 0.33549 0.34137 0.34462 0.34761 0.35353 Beta virt. eigenvalues -- 0.35759 0.36397 0.36550 0.37056 0.37478 Beta virt. eigenvalues -- 0.37651 0.37999 0.38053 0.38994 0.39578 Beta virt. eigenvalues -- 0.39790 0.40017 0.41129 0.41213 0.41668 Beta virt. eigenvalues -- 0.42097 0.42390 0.42713 0.43111 0.43645 Beta virt. eigenvalues -- 0.44104 0.44199 0.44735 0.45628 0.45944 Beta virt. eigenvalues -- 0.46107 0.46804 0.47637 0.47891 0.48676 Beta virt. eigenvalues -- 0.48892 0.49079 0.49937 0.50093 0.50540 Beta virt. eigenvalues -- 0.51420 0.51908 0.52396 0.52883 0.53233 Beta virt. eigenvalues -- 0.53663 0.53994 0.54642 0.54949 0.55302 Beta virt. eigenvalues -- 0.55666 0.56539 0.57120 0.57631 0.57947 Beta virt. eigenvalues -- 0.58535 0.59103 0.59952 0.60399 0.60789 Beta virt. eigenvalues -- 0.61342 0.61788 0.62271 0.62609 0.63150 Beta virt. eigenvalues -- 0.63963 0.64639 0.65660 0.66433 0.67442 Beta virt. eigenvalues -- 0.68514 0.69152 0.69832 0.70362 0.71017 Beta virt. eigenvalues -- 0.71784 0.72314 0.73609 0.73838 0.74813 Beta virt. eigenvalues -- 0.75558 0.75710 0.76228 0.76901 0.77472 Beta virt. eigenvalues -- 0.77706 0.77894 0.78957 0.79578 0.80251 Beta virt. eigenvalues -- 0.80545 0.80915 0.82136 0.82692 0.82814 Beta virt. eigenvalues -- 0.84051 0.84533 0.85080 0.85356 0.86182 Beta virt. eigenvalues -- 0.86517 0.86969 0.88154 0.88615 0.89139 Beta virt. eigenvalues -- 0.89422 0.90192 0.91002 0.91417 0.91489 Beta virt. eigenvalues -- 0.91967 0.92507 0.93113 0.93851 0.94685 Beta virt. eigenvalues -- 0.94961 0.95706 0.96280 0.96499 0.97385 Beta virt. eigenvalues -- 0.97821 0.98826 0.99109 0.99461 0.99847 Beta virt. eigenvalues -- 1.00894 1.01122 1.01926 1.02165 1.03274 Beta virt. eigenvalues -- 1.03491 1.03816 1.04330 1.05336 1.06153 Beta virt. eigenvalues -- 1.07117 1.07508 1.08276 1.08790 1.09502 Beta virt. eigenvalues -- 1.09959 1.10924 1.11318 1.11899 1.12879 Beta virt. eigenvalues -- 1.12899 1.13499 1.14610 1.15053 1.15418 Beta virt. eigenvalues -- 1.16691 1.17005 1.17954 1.18198 1.18942 Beta virt. eigenvalues -- 1.20070 1.20371 1.21843 1.22424 1.22766 Beta virt. eigenvalues -- 1.22982 1.23857 1.24340 1.24796 1.25802 Beta virt. eigenvalues -- 1.26459 1.27451 1.27763 1.29597 1.30402 Beta virt. eigenvalues -- 1.31211 1.31713 1.32316 1.33071 1.34432 Beta virt. eigenvalues -- 1.34926 1.36001 1.36763 1.37410 1.38553 Beta virt. eigenvalues -- 1.38942 1.39415 1.40608 1.41122 1.41512 Beta virt. eigenvalues -- 1.42039 1.43078 1.44218 1.44584 1.45504 Beta virt. eigenvalues -- 1.45750 1.47186 1.47270 1.48262 1.49004 Beta virt. eigenvalues -- 1.49991 1.50693 1.51719 1.52403 1.53109 Beta virt. eigenvalues -- 1.53746 1.53973 1.54611 1.54964 1.55511 Beta virt. eigenvalues -- 1.56384 1.56500 1.57705 1.58655 1.59191 Beta virt. eigenvalues -- 1.60093 1.60688 1.61350 1.61532 1.62306 Beta virt. eigenvalues -- 1.62618 1.62823 1.63522 1.64336 1.65137 Beta virt. eigenvalues -- 1.66026 1.66412 1.67313 1.68060 1.68739 Beta virt. eigenvalues -- 1.69050 1.69799 1.70762 1.71187 1.71342 Beta virt. eigenvalues -- 1.72240 1.73270 1.74172 1.75760 1.75862 Beta virt. eigenvalues -- 1.76667 1.76975 1.77631 1.78735 1.79609 Beta virt. eigenvalues -- 1.79785 1.80619 1.81310 1.82248 1.83126 Beta virt. eigenvalues -- 1.83238 1.85256 1.86344 1.87102 1.87162 Beta virt. eigenvalues -- 1.88733 1.89048 1.90861 1.91235 1.91975 Beta virt. eigenvalues -- 1.92503 1.93736 1.94624 1.94925 1.95782 Beta virt. eigenvalues -- 1.96550 1.97466 1.98769 1.99461 2.00662 Beta virt. eigenvalues -- 2.01427 2.02661 2.04183 2.04512 2.05186 Beta virt. eigenvalues -- 2.06016 2.06938 2.07625 2.08108 2.08542 Beta virt. eigenvalues -- 2.09694 2.11533 2.12354 2.12665 2.14571 Beta virt. eigenvalues -- 2.14865 2.15942 2.17054 2.17767 2.18176 Beta virt. eigenvalues -- 2.18744 2.19894 2.21100 2.21951 2.21997 Beta virt. eigenvalues -- 2.22433 2.23087 2.26049 2.26804 2.27524 Beta virt. eigenvalues -- 2.28643 2.29935 2.30624 2.31748 2.32189 Beta virt. eigenvalues -- 2.34526 2.36315 2.36770 2.37387 2.38317 Beta virt. eigenvalues -- 2.40563 2.41357 2.42942 2.44371 2.45791 Beta virt. eigenvalues -- 2.46633 2.48332 2.49235 2.50022 2.50975 Beta virt. eigenvalues -- 2.52030 2.54710 2.55475 2.57929 2.59798 Beta virt. eigenvalues -- 2.61127 2.62762 2.64172 2.66004 2.68397 Beta virt. eigenvalues -- 2.69563 2.71251 2.72982 2.74876 2.76600 Beta virt. eigenvalues -- 2.78654 2.80845 2.82915 2.84640 2.88639 Beta virt. eigenvalues -- 2.89765 2.91066 2.92672 2.93947 2.94491 Beta virt. eigenvalues -- 2.96726 2.99180 3.00222 3.02580 3.03474 Beta virt. eigenvalues -- 3.07052 3.09384 3.09915 3.11974 3.13949 Beta virt. eigenvalues -- 3.17398 3.21463 3.22171 3.26515 3.27510 Beta virt. eigenvalues -- 3.28636 3.30885 3.31400 3.33900 3.34344 Beta virt. eigenvalues -- 3.35643 3.36834 3.38614 3.40511 3.42650 Beta virt. eigenvalues -- 3.43202 3.43976 3.45163 3.46936 3.48356 Beta virt. eigenvalues -- 3.48635 3.50503 3.51231 3.51645 3.52081 Beta virt. eigenvalues -- 3.52335 3.54664 3.56309 3.57370 3.58509 Beta virt. eigenvalues -- 3.59599 3.60579 3.61599 3.61654 3.63172 Beta virt. eigenvalues -- 3.63887 3.64561 3.64986 3.67603 3.67897 Beta virt. eigenvalues -- 3.69695 3.70293 3.71524 3.72372 3.73711 Beta virt. eigenvalues -- 3.74840 3.75487 3.76911 3.77401 3.78064 Beta virt. eigenvalues -- 3.78982 3.79722 3.81748 3.82972 3.84129 Beta virt. eigenvalues -- 3.84778 3.85846 3.87526 3.88814 3.89528 Beta virt. eigenvalues -- 3.90200 3.92185 3.93911 3.94373 3.94995 Beta virt. eigenvalues -- 3.96539 3.97393 3.97749 3.99408 4.01031 Beta virt. eigenvalues -- 4.01743 4.04560 4.05738 4.06281 4.08092 Beta virt. eigenvalues -- 4.08275 4.08790 4.09396 4.09977 4.13041 Beta virt. eigenvalues -- 4.13482 4.15850 4.16337 4.18246 4.18736 Beta virt. eigenvalues -- 4.19840 4.21063 4.22356 4.24576 4.26115 Beta virt. eigenvalues -- 4.26962 4.28743 4.29311 4.29803 4.33132 Beta virt. eigenvalues -- 4.33914 4.34814 4.38033 4.39478 4.40370 Beta virt. eigenvalues -- 4.41091 4.42061 4.43149 4.43915 4.46269 Beta virt. eigenvalues -- 4.47141 4.47938 4.48296 4.50368 4.52436 Beta virt. eigenvalues -- 4.53123 4.55489 4.56073 4.57821 4.58679 Beta virt. eigenvalues -- 4.60685 4.61763 4.62814 4.63708 4.65617 Beta virt. eigenvalues -- 4.66706 4.68484 4.69074 4.69990 4.72729 Beta virt. eigenvalues -- 4.73823 4.75108 4.75584 4.78060 4.79895 Beta virt. eigenvalues -- 4.81692 4.83851 4.85580 4.86572 4.86756 Beta virt. eigenvalues -- 4.87808 4.89440 4.91726 4.93332 4.93787 Beta virt. eigenvalues -- 4.95706 4.97854 4.99878 5.02384 5.03537 Beta virt. eigenvalues -- 5.05029 5.05719 5.06983 5.08132 5.08359 Beta virt. eigenvalues -- 5.09978 5.10860 5.12843 5.13831 5.15126 Beta virt. eigenvalues -- 5.16512 5.18403 5.18775 5.19560 5.21716 Beta virt. eigenvalues -- 5.23340 5.25345 5.25888 5.28350 5.29011 Beta virt. eigenvalues -- 5.31725 5.32132 5.33093 5.35499 5.36712 Beta virt. eigenvalues -- 5.38616 5.39053 5.40887 5.42603 5.43732 Beta virt. eigenvalues -- 5.45598 5.48062 5.50461 5.52401 5.53762 Beta virt. eigenvalues -- 5.55752 5.57779 5.58638 5.61094 5.63514 Beta virt. eigenvalues -- 5.66681 5.67685 5.69593 5.71519 5.75485 Beta virt. eigenvalues -- 5.78496 5.83034 5.84696 5.87927 5.88780 Beta virt. eigenvalues -- 5.89773 5.91763 5.92621 5.95332 5.96305 Beta virt. eigenvalues -- 5.99530 6.00029 6.03113 6.06529 6.08003 Beta virt. eigenvalues -- 6.09931 6.14333 6.17192 6.19131 6.23463 Beta virt. eigenvalues -- 6.26883 6.29632 6.35718 6.40786 6.43269 Beta virt. eigenvalues -- 6.47796 6.52283 6.54872 6.58411 6.59232 Beta virt. eigenvalues -- 6.61587 6.62572 6.63520 6.67382 6.68895 Beta virt. eigenvalues -- 6.70151 6.72090 6.73815 6.79715 6.81870 Beta virt. eigenvalues -- 6.83921 6.84651 6.89120 6.96308 6.99620 Beta virt. eigenvalues -- 7.06827 7.07782 7.16586 7.18218 7.19234 Beta virt. eigenvalues -- 7.24868 7.26386 7.28247 7.34618 7.37694 Beta virt. eigenvalues -- 7.46423 7.56082 7.67138 7.77063 7.93726 Beta virt. eigenvalues -- 7.97069 8.24574 8.31888 13.25832 14.85737 Beta virt. eigenvalues -- 16.86760 17.32527 17.73914 17.81398 18.13353 Beta virt. eigenvalues -- 18.46158 19.38176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378166 0.453197 0.028017 -0.013446 -0.042992 -0.023599 2 C 0.453197 6.964162 0.440490 0.444121 -0.381519 -0.001134 3 H 0.028017 0.440490 0.369910 -0.015846 -0.027796 -0.017512 4 H -0.013446 0.444121 -0.015846 0.411151 -0.012713 -0.002135 5 C -0.042992 -0.381519 -0.027796 -0.012713 5.970847 -0.160573 6 C -0.023599 -0.001134 -0.017512 -0.002135 -0.160573 6.276877 7 H -0.011027 -0.009098 -0.032274 0.005100 -0.068241 0.188909 8 H -0.036684 -0.126776 -0.004186 -0.004636 -0.115782 0.388186 9 C 0.005331 -0.009943 0.001468 0.002365 0.091913 0.002124 10 H 0.002790 0.013817 0.000636 -0.000067 -0.001515 -0.000063 11 H 0.000584 -0.003447 0.002249 -0.000206 0.025467 -0.041905 12 C 0.002036 -0.008263 0.000680 -0.000190 -0.109208 0.043677 13 H -0.000371 -0.000135 0.000257 0.000018 -0.010975 -0.012134 14 H -0.000116 0.000214 0.000086 0.000010 -0.001747 0.006033 15 C -0.001445 -0.139215 -0.008095 -0.044779 -0.658105 -0.073215 16 H -0.004199 -0.041837 -0.002210 -0.001593 -0.064051 -0.004208 17 H -0.000431 0.020084 0.000773 -0.002243 -0.064019 -0.058234 18 H 0.001908 -0.037532 -0.002678 -0.016030 -0.095332 0.015336 19 O 0.000294 0.025129 -0.004667 -0.010546 -0.640056 0.128560 20 H 0.004858 0.002337 -0.003350 0.010302 0.042336 0.001070 21 O -0.000139 -0.002158 -0.000204 0.000005 0.003804 0.027889 22 O 0.000609 -0.000470 0.000043 -0.000054 -0.000325 0.005100 7 8 9 10 11 12 1 H -0.011027 -0.036684 0.005331 0.002790 0.000584 0.002036 2 C -0.009098 -0.126776 -0.009943 0.013817 -0.003447 -0.008263 3 H -0.032274 -0.004186 0.001468 0.000636 0.002249 0.000680 4 H 0.005100 -0.004636 0.002365 -0.000067 -0.000206 -0.000190 5 C -0.068241 -0.115782 0.091913 -0.001515 0.025467 -0.109208 6 C 0.188909 0.388186 0.002124 -0.000063 -0.041905 0.043677 7 H 0.854438 -0.034519 -0.097014 0.025419 -0.141165 -0.003868 8 H -0.034519 0.595111 -0.091202 -0.037564 0.014165 0.009813 9 C -0.097014 -0.091202 5.950022 0.380107 0.435382 -0.244038 10 H 0.025419 -0.037564 0.380107 0.494958 -0.121216 0.018593 11 H -0.141165 0.014165 0.435382 -0.121216 0.766311 -0.130562 12 C -0.003868 0.009813 -0.244038 0.018593 -0.130562 6.165007 13 H -0.019998 0.003490 -0.011061 -0.003485 0.007655 0.371439 14 H 0.008663 0.009121 -0.032807 -0.005370 -0.030567 0.363979 15 C 0.018219 0.052089 -0.032393 -0.006890 -0.018519 -0.005466 16 H -0.007059 0.009430 -0.001975 -0.002984 0.004698 0.001838 17 H 0.017275 0.002587 0.015310 0.005673 -0.039549 -0.004173 18 H -0.000589 0.001503 -0.000204 -0.000645 0.005612 0.000901 19 O 0.000916 0.036158 -0.002772 -0.018548 0.008953 0.006677 20 H -0.002894 -0.005348 0.006092 -0.001254 0.000829 0.006169 21 O -0.021668 -0.045436 0.017927 -0.004533 0.004193 -0.063556 22 O -0.009553 0.001100 0.000840 -0.030338 0.032520 -0.062918 13 14 15 16 17 18 1 H -0.000371 -0.000116 -0.001445 -0.004199 -0.000431 0.001908 2 C -0.000135 0.000214 -0.139215 -0.041837 0.020084 -0.037532 3 H 0.000257 0.000086 -0.008095 -0.002210 0.000773 -0.002678 4 H 0.000018 0.000010 -0.044779 -0.001593 -0.002243 -0.016030 5 C -0.010975 -0.001747 -0.658105 -0.064051 -0.064019 -0.095332 6 C -0.012134 0.006033 -0.073215 -0.004208 -0.058234 0.015336 7 H -0.019998 0.008663 0.018219 -0.007059 0.017275 -0.000589 8 H 0.003490 0.009121 0.052089 0.009430 0.002587 0.001503 9 C -0.011061 -0.032807 -0.032393 -0.001975 0.015310 -0.000204 10 H -0.003485 -0.005370 -0.006890 -0.002984 0.005673 -0.000645 11 H 0.007655 -0.030567 -0.018519 0.004698 -0.039549 0.005612 12 C 0.371439 0.363979 -0.005466 0.001838 -0.004173 0.000901 13 H 0.420530 -0.059768 0.000710 0.000099 0.001160 -0.000255 14 H -0.059768 0.460395 0.001507 0.000002 -0.000268 0.000066 15 C 0.000710 0.001507 6.907427 0.433358 0.403002 0.511564 16 H 0.000099 0.000002 0.433358 0.374858 -0.013483 0.010691 17 H 0.001160 -0.000268 0.403002 -0.013483 0.434932 -0.022417 18 H -0.000255 0.000066 0.511564 0.010691 -0.022417 0.405356 19 O 0.001413 0.000089 0.051713 0.002674 0.042693 0.000134 20 H 0.000269 0.000331 -0.026719 0.001111 -0.008704 0.000859 21 O 0.079443 -0.076888 0.000167 0.000132 0.000180 -0.000133 22 O 0.002714 0.015744 -0.001598 0.000018 -0.000237 0.000005 19 20 21 22 1 H 0.000294 0.004858 -0.000139 0.000609 2 C 0.025129 0.002337 -0.002158 -0.000470 3 H -0.004667 -0.003350 -0.000204 0.000043 4 H -0.010546 0.010302 0.000005 -0.000054 5 C -0.640056 0.042336 0.003804 -0.000325 6 C 0.128560 0.001070 0.027889 0.005100 7 H 0.000916 -0.002894 -0.021668 -0.009553 8 H 0.036158 -0.005348 -0.045436 0.001100 9 C -0.002772 0.006092 0.017927 0.000840 10 H -0.018548 -0.001254 -0.004533 -0.030338 11 H 0.008953 0.000829 0.004193 0.032520 12 C 0.006677 0.006169 -0.063556 -0.062918 13 H 0.001413 0.000269 0.079443 0.002714 14 H 0.000089 0.000331 -0.076888 0.015744 15 C 0.051713 -0.026719 0.000167 -0.001598 16 H 0.002674 0.001111 0.000132 0.000018 17 H 0.042693 -0.008704 0.000180 -0.000237 18 H 0.000134 0.000859 -0.000133 0.000005 19 O 9.156933 0.112029 0.001099 -0.001418 20 H 0.112029 0.733360 -0.000166 0.000536 21 O 0.001099 -0.000166 8.552448 -0.298173 22 O -0.001418 0.000536 -0.298173 8.701879 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000219 0.002145 -0.000012 -0.001351 0.001340 -0.003087 2 C 0.002145 -0.000143 0.000523 -0.000706 0.001436 0.000215 3 H -0.000012 0.000523 -0.000357 -0.000346 0.000969 -0.001003 4 H -0.001351 -0.000706 -0.000346 0.003011 -0.002308 0.002770 5 C 0.001340 0.001436 0.000969 -0.002308 -0.003975 -0.007513 6 C -0.003087 0.000215 -0.001003 0.002770 -0.007513 0.004544 7 H 0.000189 -0.003350 -0.000050 0.000186 -0.000695 0.019525 8 H 0.000297 -0.001301 -0.000060 0.000165 0.000768 -0.000579 9 C 0.000108 -0.000503 -0.000010 0.000021 0.000183 -0.009281 10 H -0.000478 -0.001597 -0.000133 0.000079 -0.002972 0.013171 11 H 0.000405 0.003108 0.000395 -0.000008 0.006066 -0.024039 12 C -0.000163 -0.000027 -0.000041 -0.000011 -0.000791 0.006426 13 H 0.000066 -0.000134 -0.000020 -0.000022 0.000203 0.000233 14 H 0.000085 -0.000012 -0.000018 -0.000015 -0.000443 -0.000334 15 C 0.000491 0.000680 0.000436 -0.001254 0.005924 -0.000591 16 H -0.000346 -0.000112 -0.000493 0.000363 -0.000349 -0.000710 17 H 0.000088 -0.000322 -0.000056 0.000112 0.000853 0.003376 18 H 0.000142 0.000347 0.000227 -0.000734 0.000821 -0.001953 19 O -0.000203 -0.001003 -0.000015 0.000361 -0.000114 0.002726 20 H 0.000540 0.000295 0.000099 -0.000413 0.000817 -0.001177 21 O -0.000631 -0.000627 -0.000059 0.000055 -0.002374 0.001750 22 O 0.000168 0.001165 0.000059 0.000027 0.002143 -0.001333 7 8 9 10 11 12 1 H 0.000189 0.000297 0.000108 -0.000478 0.000405 -0.000163 2 C -0.003350 -0.001301 -0.000503 -0.001597 0.003108 -0.000027 3 H -0.000050 -0.000060 -0.000010 -0.000133 0.000395 -0.000041 4 H 0.000186 0.000165 0.000021 0.000079 -0.000008 -0.000011 5 C -0.000695 0.000768 0.000183 -0.002972 0.006066 -0.000791 6 C 0.019525 -0.000579 -0.009281 0.013171 -0.024039 0.006426 7 H -0.007407 -0.002661 -0.001317 0.006299 -0.011540 0.002544 8 H -0.002661 0.001477 -0.002118 -0.001267 -0.000494 0.006349 9 C -0.001317 -0.002118 0.068918 -0.002914 -0.017059 -0.012959 10 H 0.006299 -0.001267 -0.002914 0.025469 -0.038996 -0.001085 11 H -0.011540 -0.000494 -0.017059 -0.038996 0.093925 -0.010341 12 C 0.002544 0.006349 -0.012959 -0.001085 -0.010341 -0.033399 13 H -0.001608 0.001408 -0.002669 -0.000214 -0.001015 0.006415 14 H -0.001286 -0.000482 -0.002959 0.002214 -0.001164 0.016335 15 C -0.004305 0.000864 -0.001991 -0.002518 0.006888 -0.000437 16 H 0.002272 0.000345 0.001181 0.000268 -0.002481 -0.000068 17 H -0.000598 0.000231 0.002783 0.001961 -0.004956 -0.000125 18 H -0.000466 -0.000061 -0.000472 -0.000510 0.001418 0.000057 19 O 0.000888 0.000535 -0.000139 0.002445 -0.003536 0.000020 20 H -0.000801 -0.000227 0.000225 -0.001504 0.001367 0.000297 21 O 0.006444 -0.002520 0.005086 0.007963 -0.007435 -0.007960 22 O -0.000611 0.000263 -0.000170 -0.008221 0.003735 0.011007 13 14 15 16 17 18 1 H 0.000066 0.000085 0.000491 -0.000346 0.000088 0.000142 2 C -0.000134 -0.000012 0.000680 -0.000112 -0.000322 0.000347 3 H -0.000020 -0.000018 0.000436 -0.000493 -0.000056 0.000227 4 H -0.000022 -0.000015 -0.001254 0.000363 0.000112 -0.000734 5 C 0.000203 -0.000443 0.005924 -0.000349 0.000853 0.000821 6 C 0.000233 -0.000334 -0.000591 -0.000710 0.003376 -0.001953 7 H -0.001608 -0.001286 -0.004305 0.002272 -0.000598 -0.000466 8 H 0.001408 -0.000482 0.000864 0.000345 0.000231 -0.000061 9 C -0.002669 -0.002959 -0.001991 0.001181 0.002783 -0.000472 10 H -0.000214 0.002214 -0.002518 0.000268 0.001961 -0.000510 11 H -0.001015 -0.001164 0.006888 -0.002481 -0.004956 0.001418 12 C 0.006415 0.016335 -0.000437 -0.000068 -0.000125 0.000057 13 H 0.001144 0.000782 -0.000156 0.000022 -0.000088 0.000018 14 H 0.000782 -0.003698 -0.000055 -0.000003 -0.000118 0.000018 15 C -0.000156 -0.000055 0.000911 -0.000790 -0.004673 0.001699 16 H 0.000022 -0.000003 -0.000790 -0.000375 0.002967 -0.002086 17 H -0.000088 -0.000118 -0.004673 0.002967 -0.000301 -0.001080 18 H 0.000018 0.000018 0.001699 -0.002086 -0.001080 0.002927 19 O 0.000016 -0.000084 -0.001945 0.000460 0.000763 -0.000703 20 H -0.000019 -0.000028 0.000669 -0.000055 -0.000354 0.000233 21 O -0.003155 -0.007732 0.000255 -0.000017 0.000158 -0.000036 22 O 0.001950 -0.002477 0.000410 0.000011 0.000011 0.000032 19 20 21 22 1 H -0.000203 0.000540 -0.000631 0.000168 2 C -0.001003 0.000295 -0.000627 0.001165 3 H -0.000015 0.000099 -0.000059 0.000059 4 H 0.000361 -0.000413 0.000055 0.000027 5 C -0.000114 0.000817 -0.002374 0.002143 6 C 0.002726 -0.001177 0.001750 -0.001333 7 H 0.000888 -0.000801 0.006444 -0.000611 8 H 0.000535 -0.000227 -0.002520 0.000263 9 C -0.000139 0.000225 0.005086 -0.000170 10 H 0.002445 -0.001504 0.007963 -0.008221 11 H -0.003536 0.001367 -0.007435 0.003735 12 C 0.000020 0.000297 -0.007960 0.011007 13 H 0.000016 -0.000019 -0.003155 0.001950 14 H -0.000084 -0.000028 -0.007732 -0.002477 15 C -0.001945 0.000669 0.000255 0.000410 16 H 0.000460 -0.000055 -0.000017 0.000011 17 H 0.000763 -0.000354 0.000158 0.000011 18 H -0.000703 0.000233 -0.000036 0.000032 19 O 0.000803 -0.000970 0.001285 -0.001485 20 H -0.000970 0.000622 -0.000435 0.001046 21 O 0.001285 -0.000435 0.459498 -0.161447 22 O -0.001485 0.001046 -0.161447 0.859145 Mulliken charges and spin densities: 1 2 1 H 0.256658 0.000014 2 C -1.602023 0.000077 3 H 0.274211 0.000035 4 H 0.251414 -0.000016 5 C 2.320583 -0.000012 6 C -0.689048 0.003133 7 H 0.340028 0.001652 8 H 0.379378 0.000933 9 C -0.385474 0.023945 10 H 0.292480 -0.002539 11 H 0.218519 -0.005757 12 C -0.358567 -0.017956 13 H 0.228984 0.003159 14 H 0.341289 -0.001475 15 C -1.363316 0.000511 16 H 0.304688 0.000004 17 H 0.270088 0.000630 18 H 0.221880 -0.000164 19 O -0.897460 0.000105 20 H 0.125948 0.000225 21 O -0.174236 0.288068 22 O -0.356024 0.705429 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.819740 0.000110 5 C 2.320583 -0.000012 6 C 0.030358 0.005719 9 C 0.125525 0.015648 12 C 0.211707 -0.016272 15 C -0.566659 0.000981 19 O -0.771513 0.000330 21 O -0.174236 0.288068 22 O -0.356024 0.705429 Electronic spatial extent (au): = 1649.5989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2005 Y= 2.0547 Z= 1.8763 Tot= 3.0304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2418 YY= -52.8386 ZZ= -58.8043 XY= -5.5899 XZ= 1.4543 YZ= -0.5170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2802 YY= 5.1229 ZZ= -0.8427 XY= -5.5899 XZ= 1.4543 YZ= -0.5170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1919 YYY= -12.1335 ZZZ= 0.9361 XYY= -3.6424 XXY= 17.7762 XXZ= 5.1926 XZZ= -8.8010 YZZ= 1.8052 YYZ= -1.6688 XYZ= -1.3410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1550.0551 YYYY= -319.4747 ZZZZ= -258.5745 XXXY= -41.3997 XXXZ= -11.6446 YYYX= -8.3958 YYYZ= 11.2834 ZZZX= -0.0463 ZZZY= 6.9305 XXYY= -316.8009 XXZZ= -305.5515 YYZZ= -94.5259 XXYZ= -2.8920 YYXZ= -2.1992 ZZXY= 5.6542 N-N= 4.898459502220D+02 E-N=-2.059856903307D+03 KE= 4.593191597007D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00002 0.00001 0.00001 2 C(13) 0.00002 0.01738 0.00620 0.00580 3 H(1) 0.00000 -0.00586 -0.00209 -0.00195 4 H(1) 0.00000 0.00970 0.00346 0.00323 5 C(13) 0.00007 0.07365 0.02628 0.02457 6 C(13) -0.00014 -0.16204 -0.05782 -0.05405 7 H(1) 0.00005 0.23201 0.08279 0.07739 8 H(1) 0.00002 0.07202 0.02570 0.02402 9 C(13) 0.00539 6.05783 2.16158 2.02067 10 H(1) -0.00014 -0.63371 -0.22612 -0.21138 11 H(1) -0.00041 -1.83004 -0.65300 -0.61044 12 C(13) -0.01093 -12.28662 -4.38417 -4.09837 13 H(1) 0.00005 0.21279 0.07593 0.07098 14 H(1) 0.00382 17.06053 6.08762 5.69078 15 C(13) 0.00014 0.16250 0.05798 0.05420 16 H(1) 0.00000 -0.00939 -0.00335 -0.00313 17 H(1) 0.00001 0.03488 0.01245 0.01164 18 H(1) 0.00002 0.06714 0.02396 0.02239 19 O(17) -0.00003 0.01837 0.00655 0.00613 20 H(1) 0.00000 -0.00182 -0.00065 -0.00061 21 O(17) 0.04067 -24.65645 -8.79803 -8.22451 22 O(17) 0.03979 -24.12046 -8.60678 -8.04572 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001605 -0.000879 -0.000726 2 Atom 0.001640 -0.000906 -0.000734 3 Atom 0.001121 -0.000678 -0.000444 4 Atom 0.001089 -0.000559 -0.000530 5 Atom 0.002994 -0.001444 -0.001550 6 Atom 0.005971 -0.002384 -0.003586 7 Atom 0.002551 -0.001457 -0.001094 8 Atom 0.009264 -0.005655 -0.003609 9 Atom 0.014508 -0.010437 -0.004071 10 Atom 0.005638 -0.002616 -0.003022 11 Atom 0.000460 0.002783 -0.003243 12 Atom -0.005361 0.013216 -0.007855 13 Atom -0.005270 0.009922 -0.004652 14 Atom -0.010374 0.017940 -0.007566 15 Atom 0.001599 -0.000673 -0.000927 16 Atom 0.001007 -0.000306 -0.000701 17 Atom 0.001287 -0.000447 -0.000839 18 Atom 0.000992 -0.000458 -0.000533 19 Atom 0.003019 -0.001691 -0.001329 20 Atom 0.003556 -0.001666 -0.001890 21 Atom 1.236202 -0.386802 -0.849400 22 Atom 2.328098 -0.820740 -1.507358 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000551 0.000832 -0.000164 2 Atom -0.000069 0.000609 -0.000017 3 Atom 0.000167 0.000663 0.000072 4 Atom -0.000096 0.000194 -0.000004 5 Atom 0.000550 0.000188 0.000004 6 Atom 0.003077 0.001770 0.000527 7 Atom 0.002245 0.002355 0.001037 8 Atom -0.000744 0.005071 -0.000050 9 Atom 0.005196 -0.018462 0.001404 10 Atom 0.008757 -0.005815 -0.002241 11 Atom 0.004588 -0.001376 -0.001044 12 Atom 0.012608 -0.001428 0.001300 13 Atom 0.005669 0.003290 0.008648 14 Atom 0.002247 -0.000253 -0.003378 15 Atom 0.000855 -0.000108 -0.000045 16 Atom 0.000865 0.000146 0.000086 17 Atom 0.001166 -0.000593 -0.000319 18 Atom 0.000406 -0.000194 -0.000040 19 Atom -0.000136 -0.001128 -0.000012 20 Atom -0.001372 -0.000821 0.000290 21 Atom -0.880745 -0.081918 0.019941 22 Atom -1.617518 -0.176873 0.052638 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.536 -0.191 -0.179 0.3458 0.7079 -0.6159 1 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 -0.0901 0.6784 0.7292 Bcc 0.0020 1.060 0.378 0.354 0.9340 -0.1966 0.2983 Baa -0.0009 -0.122 -0.043 -0.041 0.0254 0.9997 0.0073 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.2348 -0.0011 0.9720 Bcc 0.0018 0.240 0.086 0.080 0.9717 -0.0264 0.2347 Baa -0.0007 -0.374 -0.133 -0.125 0.1316 0.8132 -0.5669 3 H(1) Bbb -0.0007 -0.363 -0.129 -0.121 -0.3289 0.5753 0.7489 Bcc 0.0014 0.736 0.263 0.246 0.9351 0.0879 0.3432 Baa -0.0006 -0.303 -0.108 -0.101 0.1038 0.8892 -0.4456 4 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 -0.0787 0.4539 0.8876 Bcc 0.0011 0.596 0.213 0.199 0.9915 -0.0570 0.1171 Baa -0.0016 -0.210 -0.075 -0.070 -0.0776 0.3207 0.9440 5 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.1012 0.9394 -0.3275 Bcc 0.0031 0.412 0.147 0.137 0.9918 0.1210 0.0405 Baa -0.0039 -0.524 -0.187 -0.175 -0.1893 0.0432 0.9810 6 C(13) Bbb -0.0034 -0.455 -0.162 -0.152 -0.2939 0.9507 -0.0986 Bcc 0.0073 0.979 0.349 0.327 0.9369 0.3070 0.1673 Baa -0.0025 -1.314 -0.469 -0.438 -0.4313 0.9002 0.0599 7 H(1) Bbb -0.0022 -1.193 -0.426 -0.398 -0.3431 -0.2250 0.9119 Bcc 0.0047 2.508 0.895 0.836 0.8344 0.3727 0.4059 Baa -0.0058 -3.083 -1.100 -1.029 0.1774 0.9019 -0.3939 8 H(1) Bbb -0.0053 -2.814 -1.004 -0.939 -0.2777 0.4298 0.8592 Bcc 0.0111 5.897 2.104 1.967 0.9441 -0.0430 0.3267 Baa -0.0177 -2.371 -0.846 -0.791 0.4916 -0.4925 0.7182 9 C(13) Bbb -0.0086 -1.153 -0.411 -0.385 0.1806 0.8644 0.4692 Bcc 0.0263 3.524 1.257 1.175 0.8519 0.1010 -0.5139 Baa -0.0086 -4.576 -1.633 -1.526 -0.5878 0.7452 -0.3148 10 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.1071 0.4574 0.8828 Bcc 0.0135 7.185 2.564 2.397 0.8019 0.4852 -0.3487 Baa -0.0038 -2.029 -0.724 -0.677 0.5068 -0.2209 0.8333 11 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 0.6076 -0.5942 -0.5270 Bcc 0.0066 3.541 1.264 1.181 0.6116 0.7734 -0.1669 Baa -0.0125 -1.675 -0.598 -0.559 0.8251 -0.4237 0.3736 12 C(13) Bbb -0.0071 -0.955 -0.341 -0.318 -0.3416 0.1525 0.9274 Bcc 0.0196 2.630 0.938 0.877 0.4499 0.8929 0.0189 Baa -0.0089 -4.736 -1.690 -1.580 -0.3214 -0.3141 0.8933 13 H(1) Bbb -0.0071 -3.776 -1.347 -1.259 0.9001 -0.3944 0.1851 Bcc 0.0160 8.512 3.037 2.839 0.2942 0.8636 0.4095 Baa -0.0106 -5.629 -2.009 -1.878 0.9968 -0.0792 -0.0051 14 H(1) Bbb -0.0080 -4.271 -1.524 -1.425 0.0152 0.1278 0.9917 Bcc 0.0186 9.901 3.533 3.303 0.0779 0.9886 -0.1286 Baa -0.0010 -0.129 -0.046 -0.043 -0.2959 0.9186 0.2619 15 C(13) Bbb -0.0009 -0.125 -0.045 -0.042 0.1210 -0.2360 0.9642 Bcc 0.0019 0.254 0.091 0.085 0.9475 0.3170 -0.0413 Baa -0.0007 -0.395 -0.141 -0.132 -0.3755 0.8289 -0.4146 16 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.2490 0.3407 0.9066 Bcc 0.0014 0.773 0.276 0.258 0.8927 0.4437 0.0785 Baa -0.0010 -0.555 -0.198 -0.185 -0.3359 0.8628 0.3778 17 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 0.3625 -0.2518 0.8973 Bcc 0.0020 1.083 0.387 0.361 0.8693 0.4383 -0.2282 Baa -0.0006 -0.305 -0.109 -0.102 -0.2721 0.7750 -0.5703 18 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 -0.0508 0.5803 0.8128 Bcc 0.0011 0.598 0.214 0.200 0.9609 0.2501 -0.1185 Baa -0.0017 0.124 0.044 0.041 0.1123 0.9266 0.3590 19 O(17) Bbb -0.0016 0.115 0.041 0.038 0.2100 -0.3752 0.9028 Bcc 0.0033 -0.239 -0.085 -0.080 0.9712 -0.0260 -0.2367 Baa -0.0021 -1.118 -0.399 -0.373 -0.0615 -0.6868 0.7242 20 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.2728 0.6864 0.6741 Bcc 0.0040 2.146 0.766 0.716 0.9601 -0.2390 -0.1451 Baa -0.8548 61.852 22.070 20.632 0.1008 0.1477 0.9839 21 O(17) Bbb -0.7703 55.738 19.889 18.592 0.3897 0.9041 -0.1756 Bcc 1.6251 -117.590 -41.959 -39.224 0.9154 -0.4011 -0.0335 Baa -1.5302 110.726 39.510 36.934 0.2651 0.5453 0.7952 22 O(17) Bbb -1.4881 107.681 38.423 35.918 0.2868 0.7428 -0.6050 Bcc 3.0184 -218.406 -77.933 -72.853 0.9206 -0.3884 -0.0405 --------------------------------------------------------------------------------- 1\1\GINC-NODE144\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M044\\0,2\H,-2.0559446 32,-1.7489856802,-1.3616390469\C,-2.5284866291,-0.8278670204,-1.013183 9118\H,-2.7149621202,-0.197737604,-1.8836637757\H,-3.4843214124,-1.082 6657943,-0.5566435527\C,-1.6377655669,-0.1143204656,0.0009256142\C,-0. 2691033724,0.1746701459,-0.6347507151\H,-0.4196628841,0.7742032581,-1. 5371070608\H,0.1515240179,-0.7790968875,-0.9672555918\C,0.7277102448,0 .866764801,0.2864085833\H,0.7777325094,0.3474262989,1.2436238802\H,0.4 102237015,1.8900702887,0.496177906\C,2.1210977485,0.9471850601,-0.2992 495\H,2.125572327,1.3974509982,-1.2920498618\H,2.8056296486,1.48608562 04,0.3540640241\C,-2.3148346159,1.1543312993,0.4994134984\H,-2.4217652 392,1.8761377984,-0.3108087938\H,-1.7394679115,1.6106009037,1.30328447 88\H,-3.3047605087,0.9190720745,0.8884310271\O,-1.4749306304,-0.933313 6864,1.1582635534\H,-1.0829880758,-1.7673034686,0.8936849582\O,2.68919 49304,-0.3676691615,-0.5223032289\O,2.9840584704,-0.9593567787,0.59878 65156\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0463347\S2=0.754602\ S2-1=0.\S2A=0.750014\RMSD=7.812e-09\RMSF=1.373e-05\Dipole=-0.472365,0. 7938028,-0.7537872\Quadrupole=-3.2054928,3.8399312,-0.6344384,4.158429 3,0.9992419,0.3155695\PG=C01 [X(C6H13O3)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 4 days 8 hours 49 minutes 11.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 00:22:35 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: "25-mhhp-r044-avtz.chk" ---- M044 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.055944632,-1.7489856802,-1.3616390469 C,0,-2.5284866291,-0.8278670204,-1.0131839118 H,0,-2.7149621202,-0.197737604,-1.8836637757 H,0,-3.4843214124,-1.0826657943,-0.5566435527 C,0,-1.6377655669,-0.1143204656,0.0009256142 C,0,-0.2691033724,0.1746701459,-0.6347507151 H,0,-0.4196628841,0.7742032581,-1.5371070608 H,0,0.1515240179,-0.7790968875,-0.9672555918 C,0,0.7277102448,0.866764801,0.2864085833 H,0,0.7777325094,0.3474262989,1.2436238802 H,0,0.4102237015,1.8900702887,0.496177906 C,0,2.1210977485,0.9471850601,-0.2992495 H,0,2.125572327,1.3974509982,-1.2920498618 H,0,2.8056296486,1.4860856204,0.3540640241 C,0,-2.3148346159,1.1543312993,0.4994134984 H,0,-2.4217652392,1.8761377984,-0.3108087938 H,0,-1.7394679115,1.6106009037,1.3032844788 H,0,-3.3047605087,0.9190720745,0.8884310271 O,0,-1.4749306304,-0.9333136864,1.1582635534 H,0,-1.0829880758,-1.7673034686,0.8936849582 O,0,2.6891949304,-0.3676691615,-0.5223032289 O,0,2.9840584704,-0.9593567787,0.5987865156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5365 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.522 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4271 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5235 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5136 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4496 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9587 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3015 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.8516 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4209 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7088 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6364 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0916 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0479 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4378 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3401 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6954 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.024 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.987 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.2782 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7713 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7109 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.715 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2609 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8688 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1595 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.151 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5906 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.1103 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9267 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.833 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.9926 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2163 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8912 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.8464 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.8399 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.4679 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.148 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.613 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8578 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9509 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8468 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6153 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8825 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7873 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6298 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.3104 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.984 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.4408 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.4959 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.2097 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.7528 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.1496 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.1448 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.3983 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.54 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.2311 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -178.984 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -65.1686 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.9398 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 58.3074 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 178.1138 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 63.3427 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -58.4102 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.5125 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.6469 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.4449 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.6828 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.1578 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.6403 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 176.2022 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.3616 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.8404 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 58.9383 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -61.4801 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.6561 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 49.3073 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.6724 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.3438 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.1949 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.2152 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.7686 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -71.6531 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 170.3672 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 50.3834 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 53.3116 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 177.3128 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -62.4599 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 176.0831 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -59.9156 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 60.3117 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -68.71 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 55.2912 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 175.5185 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -70.6382 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 168.3717 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 52.3239 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 -2.055945 -1.748986 -1.361639 2 6 0 -2.528487 -0.827867 -1.013184 3 1 0 -2.714962 -0.197738 -1.883664 4 1 0 -3.484321 -1.082666 -0.556644 5 6 0 -1.637766 -0.114320 0.000926 6 6 0 -0.269103 0.174670 -0.634751 7 1 0 -0.419663 0.774203 -1.537107 8 1 0 0.151524 -0.779097 -0.967256 9 6 0 0.727710 0.866765 0.286409 10 1 0 0.777733 0.347426 1.243624 11 1 0 0.410224 1.890070 0.496178 12 6 0 2.121098 0.947185 -0.299250 13 1 0 2.125572 1.397451 -1.292050 14 1 0 2.805630 1.486086 0.354064 15 6 0 -2.314835 1.154331 0.499413 16 1 0 -2.421765 1.876138 -0.310809 17 1 0 -1.739468 1.610601 1.303284 18 1 0 -3.304761 0.919072 0.888431 19 8 0 -1.474931 -0.933314 1.158264 20 1 0 -1.082988 -1.767303 0.893685 21 8 0 2.689195 -0.367669 -0.522303 22 8 0 2.984058 -0.959357 0.598787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092326 0.000000 3 H 1.764422 1.090675 0.000000 4 H 1.769819 1.089482 1.770874 0.000000 5 C 2.168775 1.526745 2.172323 2.158320 0.000000 6 C 2.724265 2.500621 2.771407 3.453205 1.536501 7 H 3.012423 2.699678 2.516579 3.715024 2.153786 8 H 2.443182 2.680848 3.065049 3.671529 2.140294 9 C 4.160162 3.894038 4.206468 4.717227 2.576724 10 H 4.383157 4.172000 4.719751 4.842647 2.755384 11 H 4.772442 4.278011 4.448525 5.011295 2.908112 12 C 5.083866 5.027837 5.216195 5.967183 3.917391 13 H 5.233545 5.166243 5.130829 6.177597 4.256754 14 H 6.086397 5.972984 6.190284 6.855024 4.736008 15 C 3.458293 2.502540 2.768980 2.736259 1.521969 16 H 3.792043 2.795776 2.619312 3.153408 2.161888 17 H 4.299860 3.454664 3.791875 3.709115 2.163755 18 H 3.706870 2.696393 3.046249 2.475366 2.152775 19 O 2.711606 2.415840 3.366314 2.645915 1.427129 20 H 2.456312 2.570633 3.583370 2.887661 1.958864 21 O 5.012870 5.260888 5.575580 6.214878 4.365838 22 O 5.465200 5.744901 6.262704 6.571922 4.736326 6 7 8 9 10 6 C 0.000000 7 H 1.093780 0.000000 8 H 1.094147 1.750350 0.000000 9 C 1.523538 2.156442 2.147679 0.000000 10 H 2.157313 3.057509 2.559136 1.090172 0.000000 11 H 2.164043 2.463355 3.054999 1.091767 1.753137 12 C 2.534246 2.831551 2.702869 1.513602 2.131853 13 H 2.767979 2.631865 2.956302 2.174207 3.057591 14 H 3.485907 3.806024 3.731114 2.169305 2.490026 15 C 2.535958 2.807773 3.460085 3.063518 3.281603 16 H 2.762948 2.593546 3.755398 3.360759 3.871693 17 H 2.824863 3.241800 3.800244 2.770252 2.816996 18 H 3.476986 3.772003 4.274723 4.077498 4.137595 19 O 2.428281 3.360688 2.680852 2.975238 2.592696 20 H 2.601881 3.578828 2.442063 3.253572 2.838454 21 O 3.009702 3.463913 2.609028 2.454641 2.698805 22 O 3.659330 4.376367 3.241640 2.919488 2.644120 11 12 13 14 15 11 H 0.000000 12 C 2.109224 0.000000 13 H 2.526431 1.090143 0.000000 14 H 2.433386 1.088952 1.783262 0.000000 15 C 2.822634 4.512014 4.794336 5.133258 0.000000 16 H 2.944755 4.636884 4.676564 5.283924 1.090366 17 H 2.313158 4.232281 4.660443 4.644829 1.088778 18 H 3.859768 5.554396 5.871274 6.159864 1.089328 19 O 3.458853 4.311849 4.939648 4.982311 2.344735 20 H 3.970400 4.365513 5.008789 5.098733 3.195128 21 O 3.365769 1.449596 2.006447 2.053773 5.329231 22 O 3.841144 2.277295 3.141147 2.464125 5.705771 16 17 18 19 20 16 H 0.000000 17 H 1.772382 0.000000 18 H 1.770263 1.760811 0.000000 19 O 3.308729 2.561740 2.617713 0.000000 20 H 4.064209 3.465397 3.486103 0.958728 0.000000 21 O 5.585814 5.182603 6.290737 4.525947 4.265368 22 O 6.171736 5.423348 6.569751 4.494027 4.156995 21 22 21 O 0.000000 22 O 1.301492 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 2.052345 -1.717384 1.390849 2 6 0 2.522025 -0.801693 1.024671 3 1 0 2.709072 -0.155487 1.883159 4 1 0 3.477385 -1.062619 0.570605 5 6 0 1.627397 -0.108599 -0.000128 6 6 0 0.259544 0.188850 0.633383 7 1 0 0.410816 0.804964 1.524380 8 1 0 -0.158186 -0.759659 0.984085 9 6 0 -0.740916 0.861947 -0.297846 10 1 0 -0.791956 0.325241 -1.245379 11 1 0 -0.426203 1.881980 -0.526852 12 6 0 -2.133142 0.949900 0.289490 13 1 0 -2.136362 1.418069 1.273980 14 1 0 -2.820367 1.475368 -0.371887 15 6 0 2.300483 1.152299 -0.523083 16 1 0 2.407642 1.888900 0.273682 17 1 0 1.722264 1.592662 -1.333750 18 1 0 3.290044 0.912208 -0.910071 19 8 0 1.463761 -0.948783 -1.142060 20 1 0 1.074292 -1.778703 -0.861510 21 8 0 -2.697780 -0.361944 0.537642 22 8 0 -2.993872 -0.974494 -0.571860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0000442 0.7722320 0.7382123 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 489.8605734239 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 = 489.8459502220 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r044-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046334683 A.U. after 2 cycles NFock= 2 Conv=0.97D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 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 0.14616093D+03 **** Warning!!: The largest beta MO coefficient is 0.12935379D+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= 6.56D+01 1.10D+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= 1.07D+01 5.03D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.84D-01 6.67D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.17D-03 8.59D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.89D-05 9.76D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.43D-07 1.04D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.51D-09 9.92D-06. 42 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.55D-11 9.88D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.29D-13 5.39D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.20D-14 7.93D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.11D-15 5.13D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 8.28D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 515 with 69 vectors. Isotropic polarizability for W= 0.000000 88.84 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 -- -19.37411 -19.32185 -19.25183 -10.35229 -10.34991 Alpha occ. eigenvalues -- -10.29520 -10.29023 -10.27828 -10.27523 -1.30834 Alpha occ. eigenvalues -- -1.13066 -0.98885 -0.91221 -0.86573 -0.79740 Alpha occ. eigenvalues -- -0.78602 -0.70804 -0.67058 -0.62342 -0.60928 Alpha occ. eigenvalues -- -0.59438 -0.57849 -0.55775 -0.54681 -0.51955 Alpha occ. eigenvalues -- -0.50805 -0.49480 -0.47429 -0.46879 -0.45726 Alpha occ. eigenvalues -- -0.44785 -0.43103 -0.42877 -0.40417 -0.36897 Alpha occ. eigenvalues -- -0.36688 -0.35953 Alpha virt. eigenvalues -- 0.02671 0.03235 0.03730 0.04130 0.05135 Alpha virt. eigenvalues -- 0.05395 0.05710 0.05909 0.06307 0.07588 Alpha virt. eigenvalues -- 0.08014 0.08068 0.08762 0.10250 0.10855 Alpha virt. eigenvalues -- 0.10955 0.11428 0.11641 0.11743 0.12216 Alpha virt. eigenvalues -- 0.12594 0.13259 0.13582 0.14258 0.14533 Alpha virt. eigenvalues -- 0.14562 0.15054 0.15785 0.15804 0.16400 Alpha virt. eigenvalues -- 0.16737 0.17466 0.18285 0.18465 0.19151 Alpha virt. eigenvalues -- 0.19444 0.20517 0.20693 0.21174 0.22048 Alpha virt. eigenvalues -- 0.22423 0.22557 0.23189 0.23497 0.23849 Alpha virt. eigenvalues -- 0.24090 0.24681 0.24972 0.25493 0.25890 Alpha virt. eigenvalues -- 0.26305 0.26896 0.27688 0.27767 0.28323 Alpha virt. eigenvalues -- 0.29181 0.29416 0.30006 0.30402 0.30626 Alpha virt. eigenvalues -- 0.31097 0.31516 0.31889 0.32426 0.33508 Alpha virt. eigenvalues -- 0.34077 0.34415 0.34732 0.35310 0.35705 Alpha virt. eigenvalues -- 0.36362 0.36536 0.37056 0.37460 0.37626 Alpha virt. eigenvalues -- 0.37985 0.38040 0.38961 0.39565 0.39771 Alpha virt. eigenvalues -- 0.40005 0.41092 0.41173 0.41571 0.42076 Alpha virt. eigenvalues -- 0.42335 0.42699 0.43058 0.43625 0.44098 Alpha virt. eigenvalues -- 0.44174 0.44703 0.45586 0.45893 0.46077 Alpha virt. eigenvalues -- 0.46775 0.47600 0.47857 0.48636 0.48837 Alpha virt. eigenvalues -- 0.49048 0.49915 0.50063 0.50509 0.51401 Alpha virt. eigenvalues -- 0.51899 0.52367 0.52851 0.53181 0.53607 Alpha virt. eigenvalues -- 0.53966 0.54627 0.54897 0.55264 0.55653 Alpha virt. eigenvalues -- 0.56487 0.57107 0.57609 0.57898 0.58493 Alpha virt. eigenvalues -- 0.59072 0.59865 0.60350 0.60729 0.61322 Alpha virt. eigenvalues -- 0.61722 0.62228 0.62584 0.63127 0.63952 Alpha virt. eigenvalues -- 0.64619 0.65497 0.66393 0.67422 0.68423 Alpha virt. eigenvalues -- 0.69106 0.69804 0.70340 0.70860 0.71725 Alpha virt. eigenvalues -- 0.72299 0.73540 0.73811 0.74808 0.75311 Alpha virt. eigenvalues -- 0.75639 0.76043 0.76855 0.77423 0.77653 Alpha virt. eigenvalues -- 0.77802 0.78948 0.79536 0.80208 0.80466 Alpha virt. eigenvalues -- 0.80704 0.81954 0.82535 0.82751 0.83994 Alpha virt. eigenvalues -- 0.84493 0.84983 0.85324 0.86137 0.86427 Alpha virt. eigenvalues -- 0.86920 0.88132 0.88562 0.89063 0.89382 Alpha virt. eigenvalues -- 0.90153 0.90902 0.91138 0.91365 0.91832 Alpha virt. eigenvalues -- 0.92410 0.93034 0.93789 0.94586 0.94895 Alpha virt. eigenvalues -- 0.95671 0.96203 0.96436 0.97336 0.97606 Alpha virt. eigenvalues -- 0.98773 0.99053 0.99329 0.99777 1.00817 Alpha virt. eigenvalues -- 1.01034 1.01900 1.02073 1.03230 1.03434 Alpha virt. eigenvalues -- 1.03713 1.04256 1.05177 1.06007 1.07047 Alpha virt. eigenvalues -- 1.07455 1.08148 1.08770 1.09442 1.09905 Alpha virt. eigenvalues -- 1.10882 1.11279 1.11865 1.12816 1.12869 Alpha virt. eigenvalues -- 1.13477 1.14585 1.15018 1.15363 1.16664 Alpha virt. eigenvalues -- 1.16976 1.17945 1.18163 1.18876 1.20039 Alpha virt. eigenvalues -- 1.20307 1.21778 1.22398 1.22759 1.22961 Alpha virt. eigenvalues -- 1.23809 1.24181 1.24753 1.25764 1.26404 Alpha virt. eigenvalues -- 1.27405 1.27710 1.29502 1.30370 1.31118 Alpha virt. eigenvalues -- 1.31671 1.32289 1.33042 1.34407 1.34847 Alpha virt. eigenvalues -- 1.35951 1.36720 1.37328 1.38485 1.38885 Alpha virt. eigenvalues -- 1.39309 1.40538 1.41065 1.41410 1.41983 Alpha virt. eigenvalues -- 1.43060 1.44103 1.44540 1.45398 1.45726 Alpha virt. eigenvalues -- 1.47142 1.47243 1.48206 1.48985 1.49889 Alpha virt. eigenvalues -- 1.50626 1.51693 1.52322 1.53081 1.53643 Alpha virt. eigenvalues -- 1.53910 1.54528 1.54874 1.55460 1.56326 Alpha virt. eigenvalues -- 1.56457 1.57606 1.58604 1.59176 1.60058 Alpha virt. eigenvalues -- 1.60640 1.61309 1.61448 1.62211 1.62592 Alpha virt. eigenvalues -- 1.62663 1.63411 1.64274 1.65125 1.66012 Alpha virt. eigenvalues -- 1.66341 1.67279 1.67975 1.68649 1.69009 Alpha virt. eigenvalues -- 1.69757 1.70724 1.71129 1.71268 1.72215 Alpha virt. eigenvalues -- 1.73210 1.74144 1.75725 1.75776 1.76608 Alpha virt. eigenvalues -- 1.76889 1.77600 1.78681 1.79431 1.79723 Alpha virt. eigenvalues -- 1.80528 1.81252 1.82211 1.82959 1.83151 Alpha virt. eigenvalues -- 1.85224 1.86163 1.87034 1.87061 1.88609 Alpha virt. eigenvalues -- 1.88975 1.90758 1.91212 1.91916 1.92424 Alpha virt. eigenvalues -- 1.93634 1.94357 1.94774 1.95707 1.96508 Alpha virt. eigenvalues -- 1.97374 1.98503 1.99397 2.00444 2.01276 Alpha virt. eigenvalues -- 2.02511 2.03826 2.04405 2.05036 2.05885 Alpha virt. eigenvalues -- 2.06816 2.07330 2.07974 2.08412 2.09582 Alpha virt. eigenvalues -- 2.10967 2.12186 2.12386 2.14367 2.14713 Alpha virt. eigenvalues -- 2.15317 2.16710 2.17472 2.17919 2.18650 Alpha virt. eigenvalues -- 2.19543 2.20818 2.21523 2.21826 2.21929 Alpha virt. eigenvalues -- 2.22834 2.25596 2.26422 2.27083 2.28392 Alpha virt. eigenvalues -- 2.29491 2.30051 2.31462 2.31928 2.34378 Alpha virt. eigenvalues -- 2.36141 2.36457 2.37127 2.37950 2.40370 Alpha virt. eigenvalues -- 2.41149 2.42779 2.44078 2.45654 2.46234 Alpha virt. eigenvalues -- 2.48195 2.48951 2.49930 2.50803 2.51854 Alpha virt. eigenvalues -- 2.54524 2.55131 2.57587 2.59695 2.60953 Alpha virt. eigenvalues -- 2.62487 2.63981 2.65596 2.68051 2.69330 Alpha virt. eigenvalues -- 2.71101 2.72738 2.74716 2.76321 2.78531 Alpha virt. eigenvalues -- 2.80620 2.82729 2.84244 2.88196 2.89645 Alpha virt. eigenvalues -- 2.90912 2.92092 2.93695 2.94147 2.96453 Alpha virt. eigenvalues -- 2.99126 2.99867 3.02316 3.03451 3.07001 Alpha virt. eigenvalues -- 3.09347 3.09882 3.11909 3.13504 3.16742 Alpha virt. eigenvalues -- 3.21330 3.21899 3.25928 3.27440 3.28550 Alpha virt. eigenvalues -- 3.30848 3.31188 3.33650 3.33801 3.35613 Alpha virt. eigenvalues -- 3.36706 3.38574 3.40400 3.42481 3.43105 Alpha virt. eigenvalues -- 3.43914 3.45115 3.46869 3.48199 3.48447 Alpha virt. eigenvalues -- 3.50427 3.51176 3.51502 3.51990 3.52276 Alpha virt. eigenvalues -- 3.54603 3.56243 3.57350 3.58447 3.59576 Alpha virt. eigenvalues -- 3.60480 3.61541 3.61588 3.63113 3.63866 Alpha virt. eigenvalues -- 3.64513 3.64964 3.67580 3.67885 3.69645 Alpha virt. eigenvalues -- 3.70259 3.71485 3.72319 3.73698 3.74800 Alpha virt. eigenvalues -- 3.75449 3.76896 3.77296 3.78021 3.78957 Alpha virt. eigenvalues -- 3.79687 3.81727 3.82960 3.84044 3.84738 Alpha virt. eigenvalues -- 3.85773 3.87500 3.88753 3.89468 3.90089 Alpha virt. eigenvalues -- 3.92144 3.93866 3.94358 3.94979 3.96457 Alpha virt. eigenvalues -- 3.97301 3.97705 3.99365 4.00937 4.01671 Alpha virt. eigenvalues -- 4.04432 4.05651 4.06226 4.08018 4.08133 Alpha virt. eigenvalues -- 4.08630 4.09266 4.09924 4.12962 4.13383 Alpha virt. eigenvalues -- 4.15784 4.16302 4.18155 4.18602 4.19370 Alpha virt. eigenvalues -- 4.21028 4.21769 4.24493 4.26034 4.26832 Alpha virt. eigenvalues -- 4.28475 4.29233 4.29634 4.32809 4.33635 Alpha virt. eigenvalues -- 4.34763 4.37761 4.39345 4.40046 4.41009 Alpha virt. eigenvalues -- 4.41780 4.42368 4.43748 4.46183 4.46919 Alpha virt. eigenvalues -- 4.47743 4.47966 4.49935 4.52217 4.52946 Alpha virt. eigenvalues -- 4.55186 4.56023 4.57755 4.58489 4.60641 Alpha virt. eigenvalues -- 4.61714 4.62710 4.63665 4.65499 4.66350 Alpha virt. eigenvalues -- 4.67668 4.69041 4.69882 4.72435 4.73539 Alpha virt. eigenvalues -- 4.75065 4.75543 4.77631 4.79562 4.81664 Alpha virt. eigenvalues -- 4.83670 4.85226 4.86396 4.86741 4.87742 Alpha virt. eigenvalues -- 4.89383 4.91704 4.93129 4.93754 4.95646 Alpha virt. eigenvalues -- 4.97766 4.99697 5.02347 5.03456 5.04827 Alpha virt. eigenvalues -- 5.05645 5.06942 5.07934 5.08301 5.09926 Alpha virt. eigenvalues -- 5.10828 5.12687 5.13797 5.15089 5.16498 Alpha virt. eigenvalues -- 5.18367 5.18716 5.19540 5.21667 5.23313 Alpha virt. eigenvalues -- 5.25208 5.25863 5.28316 5.28929 5.31689 Alpha virt. eigenvalues -- 5.32101 5.33054 5.35460 5.36684 5.38576 Alpha virt. eigenvalues -- 5.38994 5.40848 5.42578 5.43710 5.45549 Alpha virt. eigenvalues -- 5.48012 5.50439 5.52380 5.53722 5.55687 Alpha virt. eigenvalues -- 5.57704 5.58618 5.61080 5.63465 5.66614 Alpha virt. eigenvalues -- 5.67518 5.69220 5.71291 5.75253 5.78417 Alpha virt. eigenvalues -- 5.82947 5.84410 5.87503 5.88183 5.89641 Alpha virt. eigenvalues -- 5.91510 5.92264 5.94182 5.96006 5.99041 Alpha virt. eigenvalues -- 5.99837 6.02936 6.06468 6.07352 6.09646 Alpha virt. eigenvalues -- 6.13918 6.16704 6.18522 6.20541 6.25220 Alpha virt. eigenvalues -- 6.25886 6.34338 6.40408 6.41512 6.45881 Alpha virt. eigenvalues -- 6.51117 6.54153 6.58242 6.59168 6.60144 Alpha virt. eigenvalues -- 6.61688 6.63485 6.65696 6.67866 6.69542 Alpha virt. eigenvalues -- 6.71741 6.73603 6.76040 6.77161 6.81799 Alpha virt. eigenvalues -- 6.83431 6.87678 6.92750 6.96558 7.06768 Alpha virt. eigenvalues -- 7.07700 7.12722 7.16181 7.19050 7.23892 Alpha virt. eigenvalues -- 7.25440 7.26321 7.33173 7.37658 7.43330 Alpha virt. eigenvalues -- 7.56067 7.67123 7.76059 7.92476 7.97010 Alpha virt. eigenvalues -- 8.23525 8.31884 13.22932 14.84333 16.86757 Alpha virt. eigenvalues -- 17.32526 17.73913 17.81395 18.13344 18.46154 Alpha virt. eigenvalues -- 19.38174 Beta occ. eigenvalues -- -19.36525 -19.30504 -19.25183 -10.35264 -10.34991 Beta occ. eigenvalues -- -10.29492 -10.29023 -10.27828 -10.27522 -1.28001 Beta occ. eigenvalues -- -1.13065 -0.96056 -0.90810 -0.85927 -0.79738 Beta occ. eigenvalues -- -0.78044 -0.70166 -0.67014 -0.60597 -0.60265 Beta occ. eigenvalues -- -0.57572 -0.56594 -0.55619 -0.52837 -0.51763 Beta occ. eigenvalues -- -0.50414 -0.47825 -0.47293 -0.45851 -0.45028 Beta occ. eigenvalues -- -0.44671 -0.42941 -0.42465 -0.40365 -0.36165 Beta occ. eigenvalues -- -0.34949 Beta virt. eigenvalues -- -0.03240 0.02693 0.03281 0.03728 0.04177 Beta virt. eigenvalues -- 0.05203 0.05406 0.05727 0.05958 0.06321 Beta virt. eigenvalues -- 0.07618 0.08049 0.08067 0.08800 0.10276 Beta virt. eigenvalues -- 0.10910 0.10967 0.11482 0.11675 0.11796 Beta virt. eigenvalues -- 0.12273 0.12611 0.13264 0.13597 0.14272 Beta virt. eigenvalues -- 0.14550 0.14691 0.15177 0.15895 0.15985 Beta virt. eigenvalues -- 0.16420 0.16767 0.17509 0.18302 0.18629 Beta virt. eigenvalues -- 0.19131 0.19626 0.20566 0.20787 0.21222 Beta virt. eigenvalues -- 0.22243 0.22484 0.22815 0.23263 0.23659 Beta virt. eigenvalues -- 0.23904 0.24116 0.24929 0.25062 0.25502 Beta virt. eigenvalues -- 0.25964 0.26621 0.27140 0.27769 0.27956 Beta virt. eigenvalues -- 0.28374 0.29315 0.29517 0.30048 0.30443 Beta virt. eigenvalues -- 0.30664 0.31210 0.31609 0.31966 0.32449 Beta virt. eigenvalues -- 0.33549 0.34137 0.34462 0.34761 0.35353 Beta virt. eigenvalues -- 0.35759 0.36397 0.36550 0.37056 0.37478 Beta virt. eigenvalues -- 0.37651 0.37999 0.38053 0.38994 0.39578 Beta virt. eigenvalues -- 0.39790 0.40017 0.41129 0.41213 0.41668 Beta virt. eigenvalues -- 0.42097 0.42390 0.42713 0.43111 0.43645 Beta virt. eigenvalues -- 0.44104 0.44199 0.44735 0.45628 0.45944 Beta virt. eigenvalues -- 0.46107 0.46804 0.47637 0.47891 0.48676 Beta virt. eigenvalues -- 0.48892 0.49079 0.49937 0.50093 0.50540 Beta virt. eigenvalues -- 0.51420 0.51908 0.52396 0.52883 0.53233 Beta virt. eigenvalues -- 0.53663 0.53994 0.54642 0.54949 0.55302 Beta virt. eigenvalues -- 0.55666 0.56539 0.57120 0.57631 0.57947 Beta virt. eigenvalues -- 0.58535 0.59103 0.59952 0.60399 0.60789 Beta virt. eigenvalues -- 0.61342 0.61788 0.62271 0.62609 0.63150 Beta virt. eigenvalues -- 0.63963 0.64639 0.65660 0.66433 0.67442 Beta virt. eigenvalues -- 0.68514 0.69152 0.69832 0.70362 0.71017 Beta virt. eigenvalues -- 0.71784 0.72314 0.73609 0.73838 0.74813 Beta virt. eigenvalues -- 0.75558 0.75710 0.76228 0.76901 0.77472 Beta virt. eigenvalues -- 0.77706 0.77894 0.78957 0.79578 0.80251 Beta virt. eigenvalues -- 0.80545 0.80915 0.82136 0.82692 0.82814 Beta virt. eigenvalues -- 0.84051 0.84533 0.85080 0.85356 0.86182 Beta virt. eigenvalues -- 0.86517 0.86969 0.88154 0.88615 0.89139 Beta virt. eigenvalues -- 0.89422 0.90192 0.91002 0.91417 0.91489 Beta virt. eigenvalues -- 0.91967 0.92507 0.93113 0.93851 0.94685 Beta virt. eigenvalues -- 0.94961 0.95706 0.96280 0.96499 0.97385 Beta virt. eigenvalues -- 0.97821 0.98826 0.99109 0.99461 0.99847 Beta virt. eigenvalues -- 1.00894 1.01122 1.01926 1.02165 1.03274 Beta virt. eigenvalues -- 1.03491 1.03816 1.04330 1.05336 1.06153 Beta virt. eigenvalues -- 1.07117 1.07508 1.08276 1.08790 1.09502 Beta virt. eigenvalues -- 1.09959 1.10924 1.11318 1.11899 1.12879 Beta virt. eigenvalues -- 1.12899 1.13499 1.14610 1.15053 1.15418 Beta virt. eigenvalues -- 1.16691 1.17005 1.17954 1.18198 1.18942 Beta virt. eigenvalues -- 1.20070 1.20371 1.21843 1.22424 1.22766 Beta virt. eigenvalues -- 1.22982 1.23857 1.24340 1.24796 1.25802 Beta virt. eigenvalues -- 1.26459 1.27451 1.27763 1.29597 1.30402 Beta virt. eigenvalues -- 1.31211 1.31713 1.32316 1.33071 1.34432 Beta virt. eigenvalues -- 1.34926 1.36001 1.36763 1.37410 1.38553 Beta virt. eigenvalues -- 1.38942 1.39415 1.40608 1.41122 1.41512 Beta virt. eigenvalues -- 1.42039 1.43078 1.44218 1.44584 1.45504 Beta virt. eigenvalues -- 1.45750 1.47186 1.47270 1.48262 1.49004 Beta virt. eigenvalues -- 1.49991 1.50693 1.51719 1.52403 1.53109 Beta virt. eigenvalues -- 1.53746 1.53973 1.54611 1.54964 1.55511 Beta virt. eigenvalues -- 1.56384 1.56500 1.57705 1.58655 1.59191 Beta virt. eigenvalues -- 1.60093 1.60688 1.61350 1.61532 1.62306 Beta virt. eigenvalues -- 1.62618 1.62823 1.63522 1.64336 1.65137 Beta virt. eigenvalues -- 1.66026 1.66412 1.67313 1.68060 1.68739 Beta virt. eigenvalues -- 1.69050 1.69799 1.70762 1.71187 1.71342 Beta virt. eigenvalues -- 1.72240 1.73270 1.74172 1.75760 1.75862 Beta virt. eigenvalues -- 1.76667 1.76975 1.77631 1.78735 1.79609 Beta virt. eigenvalues -- 1.79785 1.80619 1.81310 1.82248 1.83126 Beta virt. eigenvalues -- 1.83238 1.85256 1.86344 1.87102 1.87162 Beta virt. eigenvalues -- 1.88733 1.89048 1.90861 1.91235 1.91975 Beta virt. eigenvalues -- 1.92503 1.93736 1.94624 1.94925 1.95782 Beta virt. eigenvalues -- 1.96550 1.97466 1.98769 1.99461 2.00662 Beta virt. eigenvalues -- 2.01427 2.02661 2.04183 2.04512 2.05186 Beta virt. eigenvalues -- 2.06016 2.06938 2.07625 2.08108 2.08542 Beta virt. eigenvalues -- 2.09694 2.11533 2.12354 2.12665 2.14571 Beta virt. eigenvalues -- 2.14865 2.15942 2.17054 2.17767 2.18176 Beta virt. eigenvalues -- 2.18744 2.19894 2.21100 2.21951 2.21997 Beta virt. eigenvalues -- 2.22433 2.23087 2.26049 2.26804 2.27524 Beta virt. eigenvalues -- 2.28643 2.29935 2.30624 2.31748 2.32189 Beta virt. eigenvalues -- 2.34526 2.36315 2.36770 2.37387 2.38317 Beta virt. eigenvalues -- 2.40563 2.41357 2.42942 2.44371 2.45791 Beta virt. eigenvalues -- 2.46633 2.48332 2.49235 2.50022 2.50975 Beta virt. eigenvalues -- 2.52030 2.54710 2.55475 2.57929 2.59798 Beta virt. eigenvalues -- 2.61127 2.62762 2.64172 2.66004 2.68397 Beta virt. eigenvalues -- 2.69563 2.71251 2.72982 2.74876 2.76600 Beta virt. eigenvalues -- 2.78654 2.80845 2.82915 2.84640 2.88639 Beta virt. eigenvalues -- 2.89765 2.91066 2.92672 2.93947 2.94491 Beta virt. eigenvalues -- 2.96726 2.99180 3.00222 3.02580 3.03474 Beta virt. eigenvalues -- 3.07052 3.09384 3.09915 3.11974 3.13949 Beta virt. eigenvalues -- 3.17398 3.21463 3.22171 3.26515 3.27510 Beta virt. eigenvalues -- 3.28636 3.30885 3.31400 3.33900 3.34344 Beta virt. eigenvalues -- 3.35643 3.36834 3.38614 3.40511 3.42650 Beta virt. eigenvalues -- 3.43201 3.43976 3.45163 3.46936 3.48356 Beta virt. eigenvalues -- 3.48635 3.50503 3.51231 3.51645 3.52081 Beta virt. eigenvalues -- 3.52335 3.54664 3.56309 3.57370 3.58509 Beta virt. eigenvalues -- 3.59599 3.60579 3.61599 3.61654 3.63172 Beta virt. eigenvalues -- 3.63887 3.64561 3.64986 3.67603 3.67897 Beta virt. eigenvalues -- 3.69695 3.70293 3.71524 3.72372 3.73711 Beta virt. eigenvalues -- 3.74840 3.75487 3.76911 3.77401 3.78064 Beta virt. eigenvalues -- 3.78982 3.79722 3.81748 3.82972 3.84129 Beta virt. eigenvalues -- 3.84778 3.85846 3.87526 3.88814 3.89528 Beta virt. eigenvalues -- 3.90200 3.92185 3.93911 3.94373 3.94994 Beta virt. eigenvalues -- 3.96539 3.97393 3.97749 3.99408 4.01031 Beta virt. eigenvalues -- 4.01743 4.04560 4.05738 4.06281 4.08092 Beta virt. eigenvalues -- 4.08275 4.08790 4.09396 4.09977 4.13041 Beta virt. eigenvalues -- 4.13482 4.15850 4.16337 4.18246 4.18736 Beta virt. eigenvalues -- 4.19840 4.21063 4.22356 4.24576 4.26115 Beta virt. eigenvalues -- 4.26962 4.28743 4.29311 4.29803 4.33132 Beta virt. eigenvalues -- 4.33914 4.34814 4.38033 4.39478 4.40370 Beta virt. eigenvalues -- 4.41091 4.42061 4.43149 4.43915 4.46269 Beta virt. eigenvalues -- 4.47141 4.47938 4.48296 4.50368 4.52436 Beta virt. eigenvalues -- 4.53123 4.55489 4.56073 4.57821 4.58679 Beta virt. eigenvalues -- 4.60685 4.61763 4.62814 4.63708 4.65617 Beta virt. eigenvalues -- 4.66706 4.68484 4.69074 4.69990 4.72729 Beta virt. eigenvalues -- 4.73823 4.75108 4.75584 4.78060 4.79895 Beta virt. eigenvalues -- 4.81692 4.83851 4.85580 4.86572 4.86756 Beta virt. eigenvalues -- 4.87808 4.89440 4.91726 4.93332 4.93787 Beta virt. eigenvalues -- 4.95706 4.97854 4.99878 5.02384 5.03537 Beta virt. eigenvalues -- 5.05029 5.05719 5.06983 5.08132 5.08359 Beta virt. eigenvalues -- 5.09978 5.10860 5.12843 5.13831 5.15126 Beta virt. eigenvalues -- 5.16512 5.18403 5.18775 5.19560 5.21716 Beta virt. eigenvalues -- 5.23340 5.25345 5.25888 5.28350 5.29011 Beta virt. eigenvalues -- 5.31725 5.32132 5.33093 5.35499 5.36712 Beta virt. eigenvalues -- 5.38616 5.39053 5.40887 5.42603 5.43732 Beta virt. eigenvalues -- 5.45598 5.48062 5.50461 5.52401 5.53762 Beta virt. eigenvalues -- 5.55752 5.57779 5.58638 5.61094 5.63514 Beta virt. eigenvalues -- 5.66681 5.67685 5.69593 5.71519 5.75485 Beta virt. eigenvalues -- 5.78496 5.83034 5.84696 5.87927 5.88780 Beta virt. eigenvalues -- 5.89773 5.91763 5.92621 5.95332 5.96305 Beta virt. eigenvalues -- 5.99530 6.00029 6.03113 6.06529 6.08003 Beta virt. eigenvalues -- 6.09931 6.14333 6.17192 6.19131 6.23463 Beta virt. eigenvalues -- 6.26883 6.29632 6.35718 6.40786 6.43269 Beta virt. eigenvalues -- 6.47796 6.52283 6.54872 6.58411 6.59232 Beta virt. eigenvalues -- 6.61587 6.62572 6.63520 6.67382 6.68895 Beta virt. eigenvalues -- 6.70151 6.72090 6.73815 6.79715 6.81870 Beta virt. eigenvalues -- 6.83921 6.84651 6.89120 6.96308 6.99620 Beta virt. eigenvalues -- 7.06827 7.07782 7.16586 7.18218 7.19234 Beta virt. eigenvalues -- 7.24868 7.26386 7.28247 7.34618 7.37694 Beta virt. eigenvalues -- 7.46423 7.56082 7.67138 7.77063 7.93726 Beta virt. eigenvalues -- 7.97069 8.24574 8.31888 13.25832 14.85737 Beta virt. eigenvalues -- 16.86760 17.32527 17.73914 17.81398 18.13353 Beta virt. eigenvalues -- 18.46158 19.38176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378167 0.453197 0.028017 -0.013446 -0.042992 -0.023599 2 C 0.453197 6.964161 0.440490 0.444121 -0.381519 -0.001134 3 H 0.028017 0.440490 0.369910 -0.015846 -0.027797 -0.017512 4 H -0.013446 0.444121 -0.015846 0.411151 -0.012713 -0.002135 5 C -0.042992 -0.381519 -0.027797 -0.012713 5.970846 -0.160574 6 C -0.023599 -0.001134 -0.017512 -0.002135 -0.160574 6.276877 7 H -0.011027 -0.009099 -0.032274 0.005100 -0.068240 0.188908 8 H -0.036684 -0.126776 -0.004186 -0.004636 -0.115782 0.388186 9 C 0.005331 -0.009942 0.001468 0.002365 0.091913 0.002124 10 H 0.002790 0.013817 0.000636 -0.000067 -0.001515 -0.000063 11 H 0.000584 -0.003447 0.002249 -0.000206 0.025466 -0.041905 12 C 0.002036 -0.008263 0.000680 -0.000190 -0.109208 0.043677 13 H -0.000371 -0.000135 0.000257 0.000018 -0.010975 -0.012134 14 H -0.000116 0.000214 0.000086 0.000010 -0.001747 0.006033 15 C -0.001445 -0.139215 -0.008095 -0.044779 -0.658105 -0.073215 16 H -0.004199 -0.041837 -0.002210 -0.001593 -0.064051 -0.004208 17 H -0.000431 0.020084 0.000773 -0.002243 -0.064018 -0.058234 18 H 0.001908 -0.037532 -0.002678 -0.016030 -0.095332 0.015336 19 O 0.000295 0.025129 -0.004667 -0.010546 -0.640056 0.128561 20 H 0.004858 0.002337 -0.003350 0.010302 0.042336 0.001070 21 O -0.000139 -0.002158 -0.000204 0.000005 0.003804 0.027890 22 O 0.000609 -0.000470 0.000043 -0.000054 -0.000325 0.005100 7 8 9 10 11 12 1 H -0.011027 -0.036684 0.005331 0.002790 0.000584 0.002036 2 C -0.009099 -0.126776 -0.009942 0.013817 -0.003447 -0.008263 3 H -0.032274 -0.004186 0.001468 0.000636 0.002249 0.000680 4 H 0.005100 -0.004636 0.002365 -0.000067 -0.000206 -0.000190 5 C -0.068240 -0.115782 0.091913 -0.001515 0.025466 -0.109208 6 C 0.188908 0.388186 0.002124 -0.000063 -0.041905 0.043677 7 H 0.854439 -0.034519 -0.097014 0.025419 -0.141165 -0.003868 8 H -0.034519 0.595111 -0.091202 -0.037564 0.014165 0.009813 9 C -0.097014 -0.091202 5.950022 0.380107 0.435382 -0.244038 10 H 0.025419 -0.037564 0.380107 0.494958 -0.121216 0.018593 11 H -0.141165 0.014165 0.435382 -0.121216 0.766311 -0.130562 12 C -0.003868 0.009813 -0.244038 0.018593 -0.130562 6.165006 13 H -0.019998 0.003490 -0.011061 -0.003485 0.007655 0.371439 14 H 0.008663 0.009121 -0.032807 -0.005370 -0.030567 0.363979 15 C 0.018219 0.052089 -0.032393 -0.006890 -0.018519 -0.005466 16 H -0.007059 0.009430 -0.001975 -0.002984 0.004698 0.001838 17 H 0.017275 0.002587 0.015310 0.005673 -0.039549 -0.004173 18 H -0.000589 0.001503 -0.000204 -0.000645 0.005612 0.000901 19 O 0.000916 0.036158 -0.002772 -0.018548 0.008953 0.006677 20 H -0.002894 -0.005348 0.006092 -0.001254 0.000829 0.006169 21 O -0.021668 -0.045436 0.017928 -0.004533 0.004193 -0.063556 22 O -0.009553 0.001100 0.000840 -0.030338 0.032520 -0.062918 13 14 15 16 17 18 1 H -0.000371 -0.000116 -0.001445 -0.004199 -0.000431 0.001908 2 C -0.000135 0.000214 -0.139215 -0.041837 0.020084 -0.037532 3 H 0.000257 0.000086 -0.008095 -0.002210 0.000773 -0.002678 4 H 0.000018 0.000010 -0.044779 -0.001593 -0.002243 -0.016030 5 C -0.010975 -0.001747 -0.658105 -0.064051 -0.064018 -0.095332 6 C -0.012134 0.006033 -0.073215 -0.004208 -0.058234 0.015336 7 H -0.019998 0.008663 0.018219 -0.007059 0.017275 -0.000589 8 H 0.003490 0.009121 0.052089 0.009430 0.002587 0.001503 9 C -0.011061 -0.032807 -0.032393 -0.001975 0.015310 -0.000204 10 H -0.003485 -0.005370 -0.006890 -0.002984 0.005673 -0.000645 11 H 0.007655 -0.030567 -0.018519 0.004698 -0.039549 0.005612 12 C 0.371439 0.363979 -0.005466 0.001838 -0.004173 0.000901 13 H 0.420530 -0.059768 0.000710 0.000099 0.001160 -0.000255 14 H -0.059768 0.460395 0.001507 0.000002 -0.000268 0.000066 15 C 0.000710 0.001507 6.907427 0.433358 0.403001 0.511564 16 H 0.000099 0.000002 0.433358 0.374858 -0.013483 0.010691 17 H 0.001160 -0.000268 0.403001 -0.013483 0.434932 -0.022417 18 H -0.000255 0.000066 0.511564 0.010691 -0.022417 0.405356 19 O 0.001413 0.000089 0.051713 0.002674 0.042693 0.000134 20 H 0.000269 0.000331 -0.026719 0.001111 -0.008704 0.000859 21 O 0.079443 -0.076888 0.000167 0.000132 0.000180 -0.000133 22 O 0.002714 0.015744 -0.001598 0.000018 -0.000237 0.000005 19 20 21 22 1 H 0.000295 0.004858 -0.000139 0.000609 2 C 0.025129 0.002337 -0.002158 -0.000470 3 H -0.004667 -0.003350 -0.000204 0.000043 4 H -0.010546 0.010302 0.000005 -0.000054 5 C -0.640056 0.042336 0.003804 -0.000325 6 C 0.128561 0.001070 0.027890 0.005100 7 H 0.000916 -0.002894 -0.021668 -0.009553 8 H 0.036158 -0.005348 -0.045436 0.001100 9 C -0.002772 0.006092 0.017928 0.000840 10 H -0.018548 -0.001254 -0.004533 -0.030338 11 H 0.008953 0.000829 0.004193 0.032520 12 C 0.006677 0.006169 -0.063556 -0.062918 13 H 0.001413 0.000269 0.079443 0.002714 14 H 0.000089 0.000331 -0.076888 0.015744 15 C 0.051713 -0.026719 0.000167 -0.001598 16 H 0.002674 0.001111 0.000132 0.000018 17 H 0.042693 -0.008704 0.000180 -0.000237 18 H 0.000134 0.000859 -0.000133 0.000005 19 O 9.156933 0.112029 0.001099 -0.001418 20 H 0.112029 0.733359 -0.000166 0.000536 21 O 0.001099 -0.000166 8.552448 -0.298173 22 O -0.001418 0.000536 -0.298173 8.701879 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000219 0.002145 -0.000012 -0.001351 0.001340 -0.003087 2 C 0.002145 -0.000143 0.000523 -0.000706 0.001436 0.000215 3 H -0.000012 0.000523 -0.000357 -0.000346 0.000969 -0.001003 4 H -0.001351 -0.000706 -0.000346 0.003010 -0.002308 0.002770 5 C 0.001340 0.001436 0.000969 -0.002308 -0.003975 -0.007513 6 C -0.003087 0.000215 -0.001003 0.002770 -0.007513 0.004544 7 H 0.000189 -0.003350 -0.000050 0.000186 -0.000695 0.019525 8 H 0.000297 -0.001301 -0.000060 0.000165 0.000768 -0.000579 9 C 0.000108 -0.000503 -0.000010 0.000021 0.000183 -0.009281 10 H -0.000478 -0.001597 -0.000133 0.000079 -0.002972 0.013171 11 H 0.000405 0.003108 0.000395 -0.000008 0.006066 -0.024039 12 C -0.000163 -0.000027 -0.000041 -0.000011 -0.000791 0.006426 13 H 0.000066 -0.000134 -0.000020 -0.000022 0.000203 0.000233 14 H 0.000085 -0.000012 -0.000018 -0.000015 -0.000443 -0.000334 15 C 0.000491 0.000680 0.000436 -0.001254 0.005924 -0.000591 16 H -0.000346 -0.000112 -0.000493 0.000363 -0.000349 -0.000710 17 H 0.000088 -0.000322 -0.000056 0.000112 0.000853 0.003376 18 H 0.000142 0.000347 0.000227 -0.000734 0.000821 -0.001953 19 O -0.000203 -0.001003 -0.000015 0.000361 -0.000114 0.002726 20 H 0.000540 0.000295 0.000099 -0.000413 0.000817 -0.001177 21 O -0.000631 -0.000627 -0.000059 0.000055 -0.002374 0.001750 22 O 0.000168 0.001165 0.000059 0.000027 0.002143 -0.001333 7 8 9 10 11 12 1 H 0.000189 0.000297 0.000108 -0.000478 0.000405 -0.000163 2 C -0.003350 -0.001301 -0.000503 -0.001597 0.003108 -0.000027 3 H -0.000050 -0.000060 -0.000010 -0.000133 0.000395 -0.000041 4 H 0.000186 0.000165 0.000021 0.000079 -0.000008 -0.000011 5 C -0.000695 0.000768 0.000183 -0.002972 0.006066 -0.000791 6 C 0.019525 -0.000579 -0.009281 0.013171 -0.024039 0.006426 7 H -0.007407 -0.002661 -0.001317 0.006299 -0.011540 0.002544 8 H -0.002661 0.001477 -0.002118 -0.001267 -0.000493 0.006349 9 C -0.001317 -0.002118 0.068918 -0.002914 -0.017059 -0.012959 10 H 0.006299 -0.001267 -0.002914 0.025469 -0.038996 -0.001085 11 H -0.011540 -0.000493 -0.017059 -0.038996 0.093925 -0.010341 12 C 0.002544 0.006349 -0.012959 -0.001085 -0.010341 -0.033399 13 H -0.001608 0.001408 -0.002669 -0.000214 -0.001015 0.006415 14 H -0.001286 -0.000482 -0.002959 0.002214 -0.001164 0.016335 15 C -0.004305 0.000864 -0.001991 -0.002518 0.006888 -0.000437 16 H 0.002272 0.000345 0.001181 0.000268 -0.002481 -0.000068 17 H -0.000598 0.000231 0.002783 0.001961 -0.004956 -0.000125 18 H -0.000466 -0.000061 -0.000472 -0.000510 0.001418 0.000057 19 O 0.000888 0.000535 -0.000139 0.002445 -0.003536 0.000020 20 H -0.000801 -0.000227 0.000225 -0.001504 0.001367 0.000297 21 O 0.006444 -0.002520 0.005086 0.007963 -0.007435 -0.007960 22 O -0.000611 0.000263 -0.000170 -0.008221 0.003735 0.011007 13 14 15 16 17 18 1 H 0.000066 0.000085 0.000491 -0.000346 0.000088 0.000142 2 C -0.000134 -0.000012 0.000680 -0.000112 -0.000322 0.000347 3 H -0.000020 -0.000018 0.000436 -0.000493 -0.000056 0.000227 4 H -0.000022 -0.000015 -0.001254 0.000363 0.000112 -0.000734 5 C 0.000203 -0.000443 0.005924 -0.000349 0.000853 0.000821 6 C 0.000233 -0.000334 -0.000591 -0.000710 0.003376 -0.001953 7 H -0.001608 -0.001286 -0.004305 0.002272 -0.000598 -0.000466 8 H 0.001408 -0.000482 0.000864 0.000345 0.000231 -0.000061 9 C -0.002669 -0.002959 -0.001991 0.001181 0.002783 -0.000472 10 H -0.000214 0.002214 -0.002518 0.000268 0.001961 -0.000510 11 H -0.001015 -0.001164 0.006888 -0.002481 -0.004956 0.001418 12 C 0.006415 0.016335 -0.000437 -0.000068 -0.000125 0.000057 13 H 0.001144 0.000782 -0.000156 0.000022 -0.000088 0.000018 14 H 0.000782 -0.003698 -0.000055 -0.000003 -0.000118 0.000018 15 C -0.000156 -0.000055 0.000911 -0.000790 -0.004673 0.001699 16 H 0.000022 -0.000003 -0.000790 -0.000375 0.002967 -0.002086 17 H -0.000088 -0.000118 -0.004673 0.002967 -0.000301 -0.001080 18 H 0.000018 0.000018 0.001699 -0.002086 -0.001080 0.002927 19 O 0.000016 -0.000084 -0.001945 0.000460 0.000763 -0.000703 20 H -0.000019 -0.000028 0.000669 -0.000055 -0.000354 0.000233 21 O -0.003155 -0.007732 0.000255 -0.000017 0.000158 -0.000036 22 O 0.001950 -0.002477 0.000410 0.000011 0.000011 0.000032 19 20 21 22 1 H -0.000203 0.000540 -0.000631 0.000168 2 C -0.001003 0.000295 -0.000627 0.001165 3 H -0.000015 0.000099 -0.000059 0.000059 4 H 0.000361 -0.000413 0.000055 0.000027 5 C -0.000114 0.000817 -0.002374 0.002143 6 C 0.002726 -0.001177 0.001750 -0.001333 7 H 0.000888 -0.000801 0.006444 -0.000611 8 H 0.000535 -0.000227 -0.002520 0.000263 9 C -0.000139 0.000225 0.005086 -0.000170 10 H 0.002445 -0.001504 0.007963 -0.008221 11 H -0.003536 0.001367 -0.007435 0.003735 12 C 0.000020 0.000297 -0.007960 0.011007 13 H 0.000016 -0.000019 -0.003155 0.001950 14 H -0.000084 -0.000028 -0.007732 -0.002477 15 C -0.001945 0.000669 0.000255 0.000410 16 H 0.000460 -0.000055 -0.000017 0.000011 17 H 0.000763 -0.000354 0.000158 0.000011 18 H -0.000703 0.000233 -0.000036 0.000032 19 O 0.000803 -0.000970 0.001285 -0.001485 20 H -0.000970 0.000622 -0.000435 0.001046 21 O 0.001285 -0.000435 0.459497 -0.161447 22 O -0.001485 0.001046 -0.161447 0.859145 Mulliken charges and spin densities: 1 2 1 H 0.256658 0.000014 2 C -1.602023 0.000077 3 H 0.274211 0.000035 4 H 0.251414 -0.000016 5 C 2.320584 -0.000012 6 C -0.689049 0.003133 7 H 0.340028 0.001652 8 H 0.379378 0.000933 9 C -0.385474 0.023945 10 H 0.292480 -0.002539 11 H 0.218519 -0.005757 12 C -0.358566 -0.017956 13 H 0.228984 0.003159 14 H 0.341289 -0.001475 15 C -1.363316 0.000511 16 H 0.304688 0.000004 17 H 0.270088 0.000630 18 H 0.221880 -0.000164 19 O -0.897461 0.000105 20 H 0.125948 0.000225 21 O -0.174236 0.288067 22 O -0.356024 0.705429 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.819740 0.000110 5 C 2.320584 -0.000012 6 C 0.030358 0.005719 9 C 0.125524 0.015648 12 C 0.211707 -0.016272 15 C -0.566660 0.000981 19 O -0.771513 0.000330 21 O -0.174236 0.288067 22 O -0.356024 0.705429 APT charges: 1 1 H -0.019243 2 C -0.018134 3 H -0.003408 4 H -0.011864 5 C 0.512333 6 C 0.011490 7 H -0.028839 8 H -0.023455 9 C 0.016133 10 H 0.019551 11 H -0.010390 12 C 0.399198 13 H -0.010715 14 H -0.026661 15 C -0.002396 16 H -0.001966 17 H -0.001668 18 H -0.007060 19 O -0.623625 20 H 0.236642 21 O -0.303746 22 O -0.102178 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052649 5 C 0.512333 6 C -0.040804 9 C 0.025294 12 C 0.361822 15 C -0.013089 19 O -0.386983 21 O -0.303746 22 O -0.102178 Electronic spatial extent (au): = 1649.5989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2005 Y= 2.0547 Z= 1.8763 Tot= 3.0304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2418 YY= -52.8386 ZZ= -58.8043 XY= -5.5899 XZ= 1.4543 YZ= -0.5170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2802 YY= 5.1229 ZZ= -0.8427 XY= -5.5899 XZ= 1.4543 YZ= -0.5170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1919 YYY= -12.1335 ZZZ= 0.9361 XYY= -3.6424 XXY= 17.7762 XXZ= 5.1926 XZZ= -8.8010 YZZ= 1.8052 YYZ= -1.6688 XYZ= -1.3410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1550.0551 YYYY= -319.4747 ZZZZ= -258.5745 XXXY= -41.3997 XXXZ= -11.6446 YYYX= -8.3958 YYYZ= 11.2834 ZZZX= -0.0463 ZZZY= 6.9305 XXYY= -316.8009 XXZZ= -305.5515 YYZZ= -94.5259 XXYZ= -2.8920 YYXZ= -2.1992 ZZXY= 5.6542 N-N= 4.898459502220D+02 E-N=-2.059856903526D+03 KE= 4.593191598249D+02 Exact polarizability: 97.347 1.879 86.919 2.971 1.653 82.245 Approx polarizability: 89.997 3.473 95.319 2.091 4.632 95.172 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00002 0.00001 0.00001 2 C(13) 0.00002 0.01738 0.00620 0.00580 3 H(1) 0.00000 -0.00586 -0.00209 -0.00195 4 H(1) 0.00000 0.00970 0.00346 0.00323 5 C(13) 0.00007 0.07365 0.02628 0.02457 6 C(13) -0.00014 -0.16206 -0.05783 -0.05406 7 H(1) 0.00005 0.23202 0.08279 0.07739 8 H(1) 0.00002 0.07202 0.02570 0.02402 9 C(13) 0.00539 6.05786 2.16159 2.02068 10 H(1) -0.00014 -0.63374 -0.22613 -0.21139 11 H(1) -0.00041 -1.83005 -0.65301 -0.61044 12 C(13) -0.01093 -12.28665 -4.38418 -4.09839 13 H(1) 0.00005 0.21279 0.07593 0.07098 14 H(1) 0.00382 17.06060 6.08765 5.69080 15 C(13) 0.00014 0.16250 0.05798 0.05420 16 H(1) 0.00000 -0.00939 -0.00335 -0.00313 17 H(1) 0.00001 0.03488 0.01245 0.01164 18 H(1) 0.00002 0.06714 0.02396 0.02239 19 O(17) -0.00003 0.01837 0.00655 0.00613 20 H(1) 0.00000 -0.00182 -0.00065 -0.00061 21 O(17) 0.04067 -24.65642 -8.79803 -8.22450 22 O(17) 0.03979 -24.12045 -8.60678 -8.04572 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001605 -0.000879 -0.000726 2 Atom 0.001640 -0.000906 -0.000734 3 Atom 0.001121 -0.000678 -0.000444 4 Atom 0.001089 -0.000559 -0.000530 5 Atom 0.002994 -0.001444 -0.001550 6 Atom 0.005971 -0.002384 -0.003586 7 Atom 0.002551 -0.001457 -0.001094 8 Atom 0.009264 -0.005655 -0.003609 9 Atom 0.014508 -0.010437 -0.004071 10 Atom 0.005638 -0.002616 -0.003022 11 Atom 0.000460 0.002783 -0.003243 12 Atom -0.005361 0.013216 -0.007855 13 Atom -0.005270 0.009922 -0.004652 14 Atom -0.010374 0.017940 -0.007566 15 Atom 0.001599 -0.000673 -0.000927 16 Atom 0.001007 -0.000306 -0.000701 17 Atom 0.001287 -0.000447 -0.000839 18 Atom 0.000992 -0.000458 -0.000533 19 Atom 0.003019 -0.001691 -0.001329 20 Atom 0.003556 -0.001666 -0.001890 21 Atom 1.236202 -0.386802 -0.849400 22 Atom 2.328099 -0.820741 -1.507358 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000551 0.000832 -0.000164 2 Atom -0.000069 0.000609 -0.000017 3 Atom 0.000167 0.000663 0.000072 4 Atom -0.000096 0.000194 -0.000004 5 Atom 0.000550 0.000188 0.000004 6 Atom 0.003077 0.001770 0.000527 7 Atom 0.002245 0.002355 0.001037 8 Atom -0.000744 0.005071 -0.000050 9 Atom 0.005196 -0.018462 0.001404 10 Atom 0.008757 -0.005815 -0.002241 11 Atom 0.004588 -0.001376 -0.001044 12 Atom 0.012608 -0.001428 0.001300 13 Atom 0.005669 0.003290 0.008648 14 Atom 0.002247 -0.000253 -0.003378 15 Atom 0.000855 -0.000108 -0.000045 16 Atom 0.000865 0.000146 0.000086 17 Atom 0.001166 -0.000593 -0.000319 18 Atom 0.000406 -0.000194 -0.000040 19 Atom -0.000136 -0.001128 -0.000012 20 Atom -0.001372 -0.000821 0.000290 21 Atom -0.880745 -0.081917 0.019940 22 Atom -1.617517 -0.176873 0.052638 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.536 -0.191 -0.179 0.3458 0.7079 -0.6159 1 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 -0.0901 0.6784 0.7292 Bcc 0.0020 1.060 0.378 0.354 0.9340 -0.1966 0.2983 Baa -0.0009 -0.122 -0.043 -0.041 0.0254 0.9997 0.0073 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.2348 -0.0011 0.9720 Bcc 0.0018 0.240 0.086 0.080 0.9717 -0.0264 0.2347 Baa -0.0007 -0.374 -0.133 -0.125 0.1316 0.8132 -0.5669 3 H(1) Bbb -0.0007 -0.363 -0.129 -0.121 -0.3289 0.5753 0.7489 Bcc 0.0014 0.736 0.263 0.246 0.9351 0.0879 0.3432 Baa -0.0006 -0.303 -0.108 -0.101 0.1038 0.8892 -0.4455 4 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 -0.0787 0.4539 0.8876 Bcc 0.0011 0.596 0.213 0.199 0.9915 -0.0570 0.1171 Baa -0.0016 -0.210 -0.075 -0.070 -0.0776 0.3207 0.9440 5 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.1012 0.9394 -0.3275 Bcc 0.0031 0.412 0.147 0.137 0.9918 0.1210 0.0405 Baa -0.0039 -0.524 -0.187 -0.175 -0.1893 0.0432 0.9810 6 C(13) Bbb -0.0034 -0.455 -0.162 -0.152 -0.2939 0.9507 -0.0986 Bcc 0.0073 0.979 0.349 0.327 0.9369 0.3070 0.1673 Baa -0.0025 -1.314 -0.469 -0.438 -0.4313 0.9002 0.0599 7 H(1) Bbb -0.0022 -1.193 -0.426 -0.398 -0.3431 -0.2251 0.9119 Bcc 0.0047 2.508 0.895 0.836 0.8344 0.3727 0.4059 Baa -0.0058 -3.083 -1.100 -1.029 0.1774 0.9019 -0.3939 8 H(1) Bbb -0.0053 -2.814 -1.004 -0.939 -0.2777 0.4298 0.8592 Bcc 0.0111 5.897 2.104 1.967 0.9441 -0.0430 0.3267 Baa -0.0177 -2.371 -0.846 -0.791 0.4916 -0.4925 0.7182 9 C(13) Bbb -0.0086 -1.153 -0.411 -0.385 0.1806 0.8644 0.4692 Bcc 0.0263 3.524 1.257 1.175 0.8519 0.1010 -0.5139 Baa -0.0086 -4.576 -1.633 -1.526 -0.5878 0.7452 -0.3148 10 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.1071 0.4574 0.8828 Bcc 0.0135 7.185 2.564 2.397 0.8019 0.4852 -0.3487 Baa -0.0038 -2.029 -0.724 -0.677 0.5068 -0.2209 0.8333 11 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 0.6076 -0.5942 -0.5270 Bcc 0.0066 3.541 1.264 1.181 0.6116 0.7734 -0.1669 Baa -0.0125 -1.675 -0.598 -0.559 0.8251 -0.4237 0.3736 12 C(13) Bbb -0.0071 -0.955 -0.341 -0.318 -0.3416 0.1525 0.9274 Bcc 0.0196 2.630 0.938 0.877 0.4499 0.8929 0.0189 Baa -0.0089 -4.736 -1.690 -1.580 -0.3214 -0.3141 0.8933 13 H(1) Bbb -0.0071 -3.776 -1.347 -1.259 0.9001 -0.3944 0.1851 Bcc 0.0160 8.512 3.037 2.839 0.2942 0.8636 0.4095 Baa -0.0106 -5.629 -2.009 -1.878 0.9968 -0.0792 -0.0051 14 H(1) Bbb -0.0080 -4.271 -1.524 -1.425 0.0152 0.1278 0.9917 Bcc 0.0186 9.901 3.533 3.303 0.0779 0.9886 -0.1286 Baa -0.0010 -0.129 -0.046 -0.043 -0.2959 0.9186 0.2619 15 C(13) Bbb -0.0009 -0.125 -0.045 -0.042 0.1210 -0.2360 0.9642 Bcc 0.0019 0.254 0.091 0.085 0.9475 0.3170 -0.0413 Baa -0.0007 -0.395 -0.141 -0.132 -0.3755 0.8289 -0.4146 16 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.2490 0.3407 0.9066 Bcc 0.0014 0.773 0.276 0.258 0.8927 0.4437 0.0785 Baa -0.0010 -0.555 -0.198 -0.185 -0.3358 0.8628 0.3778 17 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 0.3625 -0.2518 0.8973 Bcc 0.0020 1.083 0.387 0.361 0.8693 0.4383 -0.2282 Baa -0.0006 -0.305 -0.109 -0.102 -0.2721 0.7750 -0.5703 18 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 -0.0508 0.5803 0.8128 Bcc 0.0011 0.598 0.214 0.200 0.9609 0.2501 -0.1185 Baa -0.0017 0.124 0.044 0.041 0.1123 0.9266 0.3590 19 O(17) Bbb -0.0016 0.115 0.041 0.038 0.2100 -0.3752 0.9028 Bcc 0.0033 -0.239 -0.085 -0.080 0.9712 -0.0260 -0.2367 Baa -0.0021 -1.118 -0.399 -0.373 -0.0615 -0.6868 0.7242 20 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.2728 0.6864 0.6741 Bcc 0.0040 2.146 0.766 0.716 0.9601 -0.2390 -0.1451 Baa -0.8548 61.852 22.070 20.632 0.1008 0.1477 0.9839 21 O(17) Bbb -0.7703 55.738 19.889 18.592 0.3897 0.9041 -0.1756 Bcc 1.6251 -117.590 -41.959 -39.224 0.9154 -0.4011 -0.0335 Baa -1.5302 110.726 39.510 36.934 0.2651 0.5453 0.7952 22 O(17) Bbb -1.4881 107.681 38.423 35.918 0.2868 0.7428 -0.6050 Bcc 3.0184 -218.406 -77.933 -72.853 0.9206 -0.3884 -0.0405 --------------------------------------------------------------------------------- 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 --- -6.3905 -0.0004 0.0008 0.0014 2.9144 3.7094 Low frequencies --- 39.2637 51.2675 104.1150 Diagonal vibrational polarizability: 63.6493017 18.6016628 42.3762335 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 -- 39.2249 51.2636 104.1088 Red. masses -- 4.3088 6.4110 3.6203 Frc consts -- 0.0039 0.0099 0.0231 IR Inten -- 2.2046 3.1902 0.1836 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.13 -0.14 0.24 0.13 0.11 -0.15 -0.06 -0.06 2 6 -0.05 -0.07 0.01 0.16 0.15 0.04 -0.06 -0.08 0.00 3 1 -0.16 -0.16 0.09 0.12 0.22 0.00 -0.04 -0.14 0.05 4 1 0.00 0.01 0.08 0.18 0.20 0.04 -0.07 -0.13 0.02 5 6 0.03 0.00 -0.01 0.09 0.00 0.01 0.02 0.05 0.02 6 6 -0.04 -0.09 -0.11 0.06 -0.10 0.00 0.06 0.21 0.03 7 1 -0.13 -0.11 -0.08 0.01 -0.11 0.01 0.11 0.37 -0.09 8 1 -0.02 -0.12 -0.16 0.11 -0.14 -0.03 0.06 0.28 0.23 9 6 -0.01 -0.11 -0.15 0.02 -0.13 0.01 0.01 0.03 -0.05 10 1 -0.05 -0.19 -0.10 -0.04 -0.16 0.03 0.06 -0.08 0.01 11 1 0.05 -0.15 -0.24 0.03 -0.15 -0.04 -0.09 0.03 -0.16 12 6 0.01 0.04 -0.13 0.05 -0.08 0.07 0.00 -0.08 -0.05 13 1 0.05 0.20 -0.21 0.13 -0.17 0.12 -0.04 -0.04 -0.07 14 1 0.02 -0.04 -0.20 0.06 0.04 0.15 -0.06 -0.18 -0.07 15 6 0.05 0.07 0.18 -0.04 0.05 -0.05 0.17 -0.03 0.03 16 1 -0.05 0.00 0.26 -0.16 0.12 -0.10 0.40 -0.11 0.07 17 1 0.12 0.13 0.16 -0.06 -0.08 -0.11 0.15 0.13 0.13 18 1 0.09 0.13 0.26 0.00 0.14 0.00 0.08 -0.17 -0.11 19 8 0.16 0.11 -0.11 0.17 -0.07 0.05 -0.09 0.08 0.01 20 1 0.18 0.06 -0.22 0.31 -0.11 0.10 -0.20 0.13 0.01 21 8 -0.05 0.11 0.10 -0.04 -0.06 -0.04 0.14 -0.13 -0.01 22 8 -0.10 -0.07 0.21 -0.43 0.22 -0.08 -0.21 -0.02 0.02 4 5 6 A A A Frequencies -- 159.1960 185.8295 233.3752 Red. masses -- 3.3063 2.6280 1.1196 Frc consts -- 0.0494 0.0535 0.0359 IR Inten -- 2.2349 3.0925 5.4816 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.07 0.12 0.13 -0.01 0.02 0.18 -0.14 -0.22 2 6 -0.14 0.03 0.09 0.10 -0.03 -0.07 0.02 0.03 0.01 3 1 -0.20 0.09 0.06 0.26 -0.02 -0.12 -0.26 -0.08 0.15 4 1 -0.11 -0.04 0.20 0.02 -0.06 -0.22 0.15 0.32 0.11 5 6 -0.04 -0.02 -0.03 -0.02 -0.02 0.04 0.00 -0.01 0.00 6 6 -0.08 -0.05 -0.13 0.00 -0.06 0.10 -0.01 -0.03 0.00 7 1 -0.12 -0.23 0.00 -0.01 -0.15 0.16 -0.02 -0.09 0.04 8 1 -0.15 -0.09 -0.34 -0.05 -0.09 -0.02 -0.02 -0.06 -0.07 9 6 -0.01 0.18 -0.03 0.11 0.06 0.06 0.01 0.04 0.03 10 1 -0.02 0.39 -0.15 0.26 0.16 -0.01 0.05 0.13 -0.03 11 1 -0.01 0.23 0.21 0.15 0.08 0.22 0.01 0.06 0.13 12 6 0.01 0.01 0.05 0.01 0.03 -0.18 -0.02 0.01 -0.03 13 1 0.03 -0.03 0.07 -0.19 0.20 -0.26 -0.07 0.04 -0.04 14 1 -0.12 -0.06 0.12 0.07 -0.15 -0.38 0.00 -0.02 -0.07 15 6 -0.04 -0.02 -0.01 -0.12 0.03 0.04 -0.01 -0.01 -0.02 16 1 -0.22 0.05 -0.05 -0.30 0.09 0.01 0.39 -0.17 0.08 17 1 0.06 -0.12 -0.14 -0.10 -0.08 -0.04 -0.21 0.23 0.26 18 1 0.04 0.03 0.17 -0.05 0.15 0.14 -0.18 -0.11 -0.40 19 8 0.09 -0.06 -0.03 -0.10 0.01 0.03 0.03 -0.03 0.01 20 1 0.07 -0.06 -0.04 0.05 -0.05 0.06 -0.15 0.05 -0.02 21 8 0.24 -0.09 0.03 0.11 0.02 -0.04 0.00 0.01 -0.01 22 8 -0.03 0.04 0.04 -0.08 -0.04 0.05 -0.02 -0.01 0.01 7 8 9 A A A Frequencies -- 251.6440 274.5042 301.2982 Red. masses -- 1.8111 1.3709 1.0359 Frc consts -- 0.0676 0.0609 0.0554 IR Inten -- 1.4885 11.4839 89.5830 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.24 0.34 0.10 -0.21 -0.31 -0.07 0.04 0.06 2 6 0.02 0.02 0.01 -0.01 -0.04 -0.01 -0.02 -0.01 -0.01 3 1 0.37 0.19 -0.20 -0.32 -0.20 0.18 0.07 0.01 -0.05 4 1 -0.14 -0.36 -0.12 0.13 0.26 0.13 -0.05 -0.10 -0.05 5 6 0.04 0.01 -0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 6 6 0.01 -0.02 -0.02 0.03 0.05 0.02 -0.01 0.02 0.00 7 1 0.01 -0.14 0.07 0.09 0.05 0.02 -0.01 0.03 -0.01 8 1 0.01 -0.06 -0.14 0.03 0.05 0.04 -0.02 0.02 0.01 9 6 -0.01 0.10 0.07 0.00 0.07 0.07 -0.01 0.00 -0.01 10 1 0.06 0.26 -0.02 0.06 0.13 0.03 -0.01 -0.02 0.01 11 1 -0.05 0.15 0.26 -0.03 0.10 0.14 -0.02 0.00 -0.03 12 6 -0.08 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 13 1 -0.17 0.01 -0.02 -0.12 0.01 -0.01 0.00 0.01 0.00 14 1 -0.03 -0.02 -0.08 -0.01 -0.02 -0.05 -0.02 0.00 0.01 15 6 0.11 -0.03 -0.02 0.05 -0.02 -0.05 -0.01 0.00 0.01 16 1 0.22 -0.06 -0.01 -0.21 0.13 -0.16 0.18 -0.09 0.06 17 1 0.11 0.04 0.02 0.18 -0.23 -0.26 -0.11 0.14 0.15 18 1 0.07 -0.12 -0.07 0.16 0.01 0.22 -0.10 -0.04 -0.19 19 8 0.07 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 20 1 -0.05 0.05 -0.05 0.36 -0.14 0.04 0.82 -0.34 0.14 21 8 -0.11 0.01 -0.01 -0.07 0.00 -0.01 0.01 0.00 0.00 22 8 -0.05 -0.07 0.02 -0.02 -0.05 0.01 0.01 0.01 0.00 10 11 12 A A A Frequencies -- 354.5055 358.3250 410.4661 Red. masses -- 2.8706 2.3875 2.8726 Frc consts -- 0.2126 0.1806 0.2852 IR Inten -- 16.0132 1.3865 14.3462 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.13 -0.14 0.39 -0.05 -0.09 -0.11 0.05 0.04 2 6 0.05 -0.13 -0.08 0.15 0.08 -0.08 -0.05 0.02 0.03 3 1 0.24 -0.25 -0.03 0.11 0.07 -0.08 -0.13 0.06 0.01 4 1 -0.04 -0.19 -0.25 0.16 0.32 -0.21 0.00 -0.02 0.15 5 6 0.02 -0.03 0.00 -0.02 -0.01 0.00 0.02 -0.01 -0.04 6 6 0.02 0.15 -0.03 -0.07 0.00 -0.09 0.08 0.03 -0.07 7 1 0.15 0.31 -0.16 -0.15 -0.05 -0.04 0.06 0.01 -0.06 8 1 -0.05 0.26 0.19 -0.09 -0.02 -0.17 0.02 0.04 -0.10 9 6 -0.06 0.09 -0.04 -0.07 0.05 -0.08 0.14 0.07 -0.07 10 1 -0.07 0.07 -0.03 -0.12 0.08 -0.10 0.21 0.23 -0.16 11 1 -0.14 0.11 -0.08 -0.07 0.06 -0.05 0.06 0.15 0.14 12 6 -0.06 0.02 0.01 -0.05 0.02 0.02 0.19 -0.05 0.04 13 1 -0.04 -0.01 0.03 0.03 -0.04 0.05 0.39 -0.29 0.16 14 1 -0.10 0.01 0.05 -0.12 0.04 0.11 0.18 0.24 0.29 15 6 -0.12 0.07 0.06 0.12 -0.03 0.14 -0.05 0.07 0.05 16 1 -0.20 -0.01 0.14 0.01 -0.11 0.22 -0.11 -0.04 0.16 17 1 -0.25 0.08 0.15 0.33 0.09 0.05 -0.10 0.16 0.14 18 1 -0.11 0.27 -0.03 0.20 -0.06 0.34 -0.03 0.23 0.01 19 8 0.18 -0.14 0.06 -0.10 -0.07 0.05 -0.11 -0.05 0.01 20 1 -0.18 0.02 0.06 0.05 -0.10 0.18 0.00 -0.06 0.12 21 8 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.11 0.03 -0.05 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.13 0.03 13 14 15 A A A Frequencies -- 427.7930 475.2169 538.9259 Red. masses -- 2.1452 2.6229 3.3291 Frc consts -- 0.2313 0.3490 0.5697 IR Inten -- 0.3469 4.7352 5.2535 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.14 0.21 -0.33 0.06 -0.21 0.07 -0.04 0.19 2 6 -0.03 0.11 0.02 -0.12 0.01 -0.08 0.11 -0.08 0.15 3 1 -0.18 0.34 -0.12 -0.14 -0.10 0.01 0.01 0.00 0.11 4 1 0.05 0.15 0.17 -0.11 -0.13 0.03 0.17 -0.11 0.30 5 6 -0.03 -0.10 -0.10 0.04 0.10 -0.10 0.14 -0.06 0.01 6 6 0.06 0.04 0.05 0.06 -0.05 -0.01 0.08 0.02 -0.12 7 1 0.32 0.21 -0.11 0.02 -0.18 0.08 0.01 0.00 -0.09 8 1 0.04 0.16 0.32 0.19 -0.16 -0.15 0.06 0.01 -0.16 9 6 0.01 -0.01 0.08 0.01 -0.07 0.08 -0.01 0.03 -0.08 10 1 0.02 -0.06 0.11 0.02 -0.07 0.08 0.08 0.21 -0.19 11 1 0.00 -0.02 0.02 0.02 -0.07 0.07 -0.20 0.14 0.13 12 6 -0.03 0.01 -0.02 -0.03 -0.03 -0.03 -0.07 -0.13 -0.06 13 1 -0.16 0.10 -0.06 -0.18 0.14 -0.11 -0.13 0.15 -0.19 14 1 0.02 -0.08 -0.14 0.04 -0.17 -0.22 -0.09 -0.35 -0.21 15 6 -0.02 -0.04 0.10 0.09 0.17 -0.01 -0.03 0.02 -0.01 16 1 -0.13 -0.20 0.27 0.02 0.04 0.13 -0.14 0.03 0.00 17 1 0.05 0.13 0.14 0.16 0.33 0.03 -0.23 -0.10 0.08 18 1 0.03 0.08 0.17 0.13 0.25 0.06 -0.02 0.27 -0.12 19 8 0.00 -0.08 -0.15 -0.04 -0.14 0.08 -0.12 0.05 -0.03 20 1 -0.01 -0.09 -0.20 -0.09 -0.02 0.35 0.02 -0.01 -0.01 21 8 0.01 0.00 0.00 0.00 -0.01 0.04 -0.08 -0.05 0.13 22 8 0.01 0.02 -0.01 0.03 0.06 -0.01 0.06 0.14 -0.02 16 17 18 A A A Frequencies -- 577.4592 755.1067 795.7503 Red. masses -- 2.9911 1.5344 2.8526 Frc consts -- 0.5877 0.5155 1.0642 IR Inten -- 2.3974 1.7587 0.8385 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 0.13 0.01 -0.02 0.04 0.10 -0.06 0.12 2 6 0.08 -0.07 0.12 0.03 -0.03 0.04 0.07 -0.06 0.08 3 1 -0.03 -0.02 0.10 0.03 -0.03 0.04 0.04 -0.03 0.06 4 1 0.15 -0.15 0.29 0.04 -0.06 0.07 0.09 -0.05 0.12 5 6 0.13 -0.03 -0.03 0.00 0.00 -0.01 -0.03 0.00 0.01 6 6 0.07 -0.03 -0.04 -0.07 -0.07 0.04 -0.16 0.07 0.17 7 1 0.05 -0.13 0.03 0.00 0.30 -0.22 -0.27 -0.17 0.35 8 1 0.10 -0.09 -0.14 0.05 0.04 0.47 -0.35 0.03 -0.17 9 6 -0.10 0.01 0.05 -0.07 -0.07 -0.02 0.05 0.08 -0.03 10 1 -0.38 -0.24 0.20 0.08 0.34 -0.26 0.18 -0.26 0.15 11 1 0.03 -0.12 -0.31 0.02 0.02 0.50 0.03 0.01 -0.33 12 6 -0.10 0.18 0.07 -0.03 -0.02 -0.03 0.04 -0.01 -0.02 13 1 -0.19 0.01 0.15 0.19 -0.12 0.02 0.13 -0.03 -0.01 14 1 -0.08 0.25 0.09 -0.08 0.14 0.15 -0.06 -0.03 0.08 15 6 0.01 0.07 -0.02 0.05 0.09 -0.04 0.07 0.14 -0.06 16 1 -0.08 0.04 0.02 0.07 0.09 -0.04 0.10 0.13 -0.05 17 1 -0.14 0.02 0.06 0.09 0.11 -0.05 0.13 0.22 -0.07 18 1 0.03 0.30 -0.12 0.05 0.05 -0.01 0.08 0.12 -0.03 19 8 -0.09 -0.01 -0.03 -0.01 -0.02 -0.02 0.00 -0.11 -0.14 20 1 -0.01 -0.02 0.05 0.01 -0.02 0.00 -0.04 -0.10 -0.14 21 8 0.09 0.04 -0.12 0.04 0.05 -0.03 -0.04 -0.05 0.04 22 8 -0.04 -0.11 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 870.1397 894.0797 944.1598 Red. masses -- 2.1838 2.6436 1.5175 Frc consts -- 0.9742 1.2451 0.7970 IR Inten -- 7.8821 1.8128 0.9600 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.07 0.04 -0.21 0.15 -0.05 0.22 -0.05 0.25 2 6 0.01 -0.02 0.05 -0.02 0.03 -0.11 -0.08 -0.04 -0.08 3 1 0.12 -0.07 0.07 -0.28 0.17 -0.16 -0.21 0.33 -0.33 4 1 -0.04 0.03 -0.09 0.10 -0.10 0.22 0.00 0.21 -0.05 5 6 -0.07 0.00 0.02 0.09 -0.04 -0.03 0.04 -0.08 0.04 6 6 -0.02 -0.08 -0.09 0.02 -0.07 0.14 -0.05 0.01 -0.01 7 1 0.14 0.23 -0.33 0.00 0.00 0.09 -0.12 0.06 -0.03 8 1 -0.07 0.09 0.29 0.03 -0.06 0.17 -0.11 0.04 0.03 9 6 0.08 0.03 0.00 0.05 0.04 -0.14 -0.01 0.00 0.02 10 1 -0.24 0.08 -0.02 0.20 0.04 -0.14 -0.11 0.02 0.01 11 1 0.34 -0.06 -0.02 0.30 -0.02 -0.05 -0.05 0.01 0.02 12 6 0.08 0.16 0.06 -0.10 0.16 -0.04 0.05 -0.01 0.02 13 1 -0.24 0.34 -0.03 0.23 0.03 0.03 -0.08 0.06 -0.01 14 1 0.15 -0.14 -0.24 -0.42 0.15 0.29 0.14 -0.07 -0.11 15 6 0.00 0.08 -0.02 0.01 -0.04 0.00 0.10 0.05 0.03 16 1 0.15 0.12 -0.07 -0.09 -0.08 0.05 0.00 0.27 -0.17 17 1 0.14 0.12 -0.10 -0.09 -0.07 0.06 -0.26 -0.29 0.10 18 1 -0.04 -0.14 0.03 0.03 0.13 -0.05 0.05 0.31 -0.26 19 8 -0.01 0.00 0.01 0.01 0.04 0.05 0.00 0.01 0.03 20 1 0.02 -0.01 -0.01 0.00 0.05 0.06 -0.01 0.00 -0.01 21 8 -0.06 -0.13 0.05 -0.04 -0.12 0.07 0.00 0.01 -0.01 22 8 -0.01 -0.03 -0.05 0.00 0.00 -0.03 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 956.3785 973.7135 1006.1276 Red. masses -- 1.9170 2.1893 1.4578 Frc consts -- 1.0331 1.2230 0.8695 IR Inten -- 11.0167 35.0576 3.9130 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.11 0.02 -0.26 0.12 -0.28 -0.28 0.18 -0.08 2 6 -0.08 0.02 0.04 0.02 0.09 -0.01 0.06 0.01 -0.08 3 1 0.18 -0.04 0.03 0.08 -0.18 0.17 -0.25 0.06 -0.05 4 1 -0.20 0.22 -0.33 -0.04 -0.12 -0.01 0.19 -0.22 0.34 5 6 -0.03 0.04 0.10 0.10 0.10 0.06 0.04 0.01 0.02 6 6 0.13 -0.03 -0.01 -0.05 0.07 0.02 -0.01 -0.05 0.00 7 1 0.23 -0.11 0.03 -0.42 0.11 0.05 0.02 0.07 -0.08 8 1 0.19 -0.06 -0.04 0.13 -0.04 -0.05 -0.16 0.06 0.12 9 6 0.03 0.01 -0.04 -0.05 -0.07 0.01 0.02 0.06 -0.03 10 1 0.15 -0.03 -0.03 -0.08 0.17 -0.11 -0.14 -0.03 0.03 11 1 0.06 0.00 -0.05 -0.03 -0.01 0.27 0.00 0.03 -0.16 12 6 -0.10 0.01 -0.02 0.08 0.09 0.02 -0.01 -0.07 0.03 13 1 0.07 -0.11 0.04 0.03 0.22 -0.05 -0.19 -0.06 0.03 14 1 -0.23 0.10 0.18 0.17 0.00 -0.14 0.04 -0.12 -0.05 15 6 0.01 0.06 0.08 0.01 -0.09 0.07 -0.05 0.04 0.08 16 1 0.21 0.38 -0.25 -0.09 0.04 -0.03 0.25 0.26 -0.18 17 1 -0.10 -0.28 -0.02 -0.26 -0.34 0.13 0.06 -0.16 -0.10 18 1 -0.11 -0.16 -0.10 -0.01 0.08 -0.10 -0.16 -0.39 0.05 19 8 -0.02 -0.07 -0.09 -0.02 -0.08 -0.12 -0.01 -0.02 -0.02 20 1 -0.01 -0.06 -0.03 -0.02 -0.02 0.05 -0.02 0.03 0.13 21 8 0.00 0.00 0.01 -0.01 -0.05 0.01 0.00 0.04 -0.02 22 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1044.2557 1083.8587 1108.8571 Red. masses -- 1.7084 2.0416 1.9600 Frc consts -- 1.0976 1.4130 1.4199 IR Inten -- 7.2161 6.6966 1.3368 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.04 -0.28 0.13 -0.04 0.20 -0.03 0.01 -0.05 2 6 -0.02 0.10 0.02 0.01 -0.07 -0.01 0.04 0.01 0.02 3 1 0.19 -0.21 0.19 -0.10 0.14 -0.14 0.06 -0.08 0.08 4 1 -0.16 -0.02 -0.21 0.09 0.05 0.10 0.03 -0.07 0.04 5 6 0.04 -0.03 0.04 -0.01 0.06 -0.01 0.00 0.02 -0.09 6 6 -0.06 -0.07 0.00 -0.04 0.11 -0.07 -0.12 0.00 -0.12 7 1 -0.01 0.13 -0.14 -0.45 0.16 -0.04 0.26 0.03 -0.20 8 1 -0.16 0.05 0.21 0.09 0.01 -0.19 -0.24 0.12 0.05 9 6 0.10 0.06 -0.03 0.16 -0.10 0.00 0.02 0.00 0.15 10 1 -0.07 -0.08 0.05 0.27 0.00 -0.06 0.28 -0.23 0.27 11 1 0.27 -0.03 -0.18 0.45 -0.15 0.22 0.13 -0.08 -0.05 12 6 -0.06 -0.09 0.05 -0.13 0.00 0.08 -0.01 0.01 -0.12 13 1 -0.31 -0.15 0.08 -0.30 -0.06 0.12 0.29 -0.21 -0.01 14 1 -0.06 -0.14 0.01 -0.08 0.02 0.03 -0.08 0.24 0.14 15 6 0.07 -0.03 -0.04 -0.04 -0.02 0.00 0.03 -0.03 0.06 16 1 -0.18 -0.12 0.09 -0.01 -0.06 0.03 -0.01 0.13 -0.09 17 1 -0.14 -0.02 0.12 0.04 0.05 -0.02 -0.16 -0.27 0.06 18 1 0.13 0.37 -0.12 -0.04 -0.08 0.05 -0.03 0.04 -0.14 19 8 -0.02 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.02 0.00 20 1 0.01 -0.05 -0.15 -0.01 0.05 0.13 -0.01 0.13 0.32 21 8 0.00 0.05 -0.03 0.01 0.02 -0.02 -0.01 -0.04 0.03 22 8 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1144.6579 1198.3586 1233.5391 Red. masses -- 1.7177 1.8375 1.9361 Frc consts -- 1.3260 1.5547 1.7358 IR Inten -- 32.0518 3.0808 20.5432 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.14 -0.23 0.00 -0.01 -0.05 0.06 -0.06 -0.02 2 6 0.03 0.06 -0.04 0.02 0.02 0.03 -0.08 0.00 0.00 3 1 -0.08 -0.06 0.07 0.09 -0.10 0.10 0.03 0.10 -0.11 4 1 0.02 -0.15 0.05 -0.01 -0.06 0.00 -0.14 0.19 -0.24 5 6 -0.02 -0.13 0.09 -0.04 -0.02 -0.10 0.21 -0.03 0.09 6 6 0.01 0.06 -0.08 -0.03 0.01 0.03 -0.01 -0.04 -0.03 7 1 -0.01 -0.03 -0.01 0.35 -0.17 0.08 -0.15 0.10 -0.09 8 1 -0.21 0.11 -0.20 -0.26 0.08 -0.05 -0.43 0.17 0.07 9 6 0.02 -0.08 0.05 0.02 -0.06 -0.08 0.02 -0.01 0.04 10 1 0.22 -0.02 0.01 0.41 -0.05 -0.10 0.14 -0.08 0.08 11 1 -0.12 -0.01 0.13 -0.23 0.07 0.11 -0.28 0.07 -0.04 12 6 -0.04 0.04 0.00 -0.03 0.01 0.14 -0.03 0.01 0.00 13 1 0.08 0.03 0.00 0.07 0.48 -0.08 0.14 0.10 -0.04 14 1 0.03 0.15 0.01 -0.06 -0.24 -0.03 0.02 0.10 0.02 15 6 0.01 0.06 -0.01 0.03 0.00 0.03 -0.08 0.01 -0.06 16 1 0.11 0.11 -0.06 -0.01 0.11 -0.07 0.11 -0.19 0.11 17 1 0.08 0.08 -0.05 -0.08 -0.14 0.03 0.18 0.22 -0.11 18 1 0.01 -0.01 0.02 -0.01 0.03 -0.10 0.00 -0.17 0.24 19 8 -0.02 0.00 0.05 0.01 0.02 0.01 -0.01 0.00 -0.05 20 1 0.00 -0.25 -0.66 0.00 0.10 0.23 -0.01 0.12 0.31 21 8 0.01 -0.01 0.01 0.03 0.08 0.03 0.02 0.02 0.04 22 8 0.00 0.00 -0.01 -0.03 -0.07 -0.08 -0.01 -0.03 -0.05 31 32 33 A A A Frequencies -- 1242.8476 1264.7782 1298.2228 Red. masses -- 2.3794 2.0060 1.7635 Frc consts -- 2.1655 1.8906 1.7512 IR Inten -- 2.7538 55.5849 24.1521 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.06 0.10 -0.08 0.10 0.15 0.02 0.00 0.01 2 6 0.03 -0.04 -0.04 0.04 -0.04 -0.05 0.01 0.01 0.01 3 1 -0.15 0.08 -0.08 -0.18 0.06 -0.07 0.02 -0.05 0.05 4 1 0.11 -0.01 0.14 0.14 -0.01 0.18 0.01 -0.05 0.03 5 6 -0.05 0.09 0.11 -0.10 0.13 0.17 -0.07 0.00 -0.05 6 6 -0.01 -0.03 -0.07 0.02 -0.06 -0.04 0.05 -0.01 0.04 7 1 -0.04 0.09 -0.14 0.35 -0.07 -0.09 -0.17 0.05 0.03 8 1 0.38 -0.13 0.10 -0.17 0.06 0.07 -0.14 0.04 -0.03 9 6 -0.02 0.08 0.06 0.02 -0.02 -0.02 0.07 -0.02 -0.02 10 1 -0.02 -0.13 0.19 0.31 -0.06 -0.02 -0.35 0.15 -0.09 11 1 0.27 -0.06 -0.09 -0.43 0.12 -0.05 -0.20 0.06 -0.07 12 6 0.00 -0.06 -0.02 -0.03 0.04 0.03 -0.06 -0.02 -0.05 13 1 0.38 0.25 -0.16 -0.11 -0.02 0.05 -0.20 -0.28 0.08 14 1 -0.24 -0.17 0.16 0.20 0.18 -0.10 0.43 0.58 -0.10 15 6 0.01 -0.02 -0.03 0.05 -0.05 -0.06 0.03 0.00 0.01 16 1 -0.10 -0.09 0.06 -0.20 -0.15 0.08 -0.05 0.05 -0.03 17 1 -0.04 0.06 0.06 -0.12 0.12 0.15 -0.05 -0.04 0.04 18 1 0.05 0.10 0.01 0.13 0.21 0.03 0.00 0.03 -0.06 19 8 0.00 -0.03 0.00 0.01 -0.02 -0.05 0.01 0.00 0.00 20 1 0.00 -0.11 -0.27 -0.01 0.04 0.13 0.00 0.03 0.08 21 8 0.03 0.10 0.12 -0.01 -0.04 -0.04 0.04 0.03 0.14 22 8 -0.04 -0.08 -0.14 0.01 0.03 0.05 -0.02 -0.04 -0.09 34 35 36 A A A Frequencies -- 1333.0595 1348.0461 1383.7956 Red. masses -- 1.2321 1.3781 1.3665 Frc consts -- 1.2900 1.4756 1.5418 IR Inten -- 14.6805 5.9648 8.8471 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.06 -0.01 0.00 -0.01 -0.03 0.12 -0.05 0.10 2 6 0.01 0.01 -0.02 -0.02 0.00 0.00 -0.04 -0.02 -0.02 3 1 -0.07 0.00 0.01 0.02 0.04 -0.04 0.20 -0.02 -0.05 4 1 0.01 0.01 -0.01 -0.01 0.04 -0.02 0.09 0.11 0.17 5 6 -0.02 -0.03 0.08 0.08 -0.01 0.02 0.08 0.11 -0.03 6 6 0.02 0.06 0.00 -0.09 0.03 0.00 -0.04 0.00 0.02 7 1 0.36 -0.23 0.14 0.40 -0.17 0.06 0.33 -0.07 0.01 8 1 -0.32 0.15 -0.16 0.32 -0.13 0.05 -0.26 0.08 -0.06 9 6 -0.03 -0.05 0.00 -0.09 0.03 -0.06 0.03 -0.04 -0.01 10 1 -0.39 0.16 -0.10 0.36 -0.09 -0.02 -0.19 0.06 -0.05 11 1 0.45 -0.16 0.20 0.31 -0.08 0.02 -0.03 0.00 0.08 12 6 0.02 -0.01 -0.03 0.00 -0.02 0.03 0.01 0.01 -0.02 13 1 0.02 -0.09 0.00 -0.22 -0.12 0.07 -0.10 -0.11 0.04 14 1 -0.11 -0.10 0.04 0.44 0.28 -0.19 -0.11 -0.07 0.04 15 6 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.02 0.04 -0.01 16 1 0.02 -0.01 -0.02 0.09 -0.02 0.00 -0.13 -0.22 0.24 17 1 0.04 0.11 0.02 0.08 0.03 -0.06 -0.22 -0.27 0.00 18 1 0.05 0.13 0.02 -0.01 0.00 0.04 -0.05 -0.33 0.07 19 8 0.01 0.01 -0.04 -0.01 0.00 0.00 -0.02 -0.02 0.03 20 1 0.00 0.11 0.28 0.00 -0.03 -0.07 0.00 -0.17 -0.42 21 8 0.00 0.01 0.01 0.01 0.00 0.04 0.00 0.01 0.01 22 8 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1399.6271 1414.8831 1418.1931 Red. masses -- 1.3431 1.4232 1.4715 Frc consts -- 1.5501 1.6786 1.7438 IR Inten -- 6.6521 22.0053 11.8326 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.01 0.05 -0.38 0.03 -0.27 0.19 -0.04 0.10 2 6 -0.02 0.01 -0.01 0.07 -0.08 0.09 -0.04 0.03 -0.05 3 1 0.07 -0.05 0.02 -0.22 0.42 -0.23 0.18 -0.16 0.06 4 1 0.03 -0.01 0.08 -0.09 0.25 -0.41 0.07 -0.07 0.24 5 6 0.00 0.01 -0.01 0.03 0.08 -0.04 0.04 -0.02 0.02 6 6 0.01 0.00 0.01 -0.04 0.00 0.02 -0.11 0.03 0.00 7 1 0.00 -0.02 0.03 0.18 -0.01 -0.01 0.29 -0.05 -0.01 8 1 -0.06 0.03 0.00 -0.04 -0.02 -0.03 0.34 -0.17 -0.01 9 6 0.02 0.03 0.00 0.05 -0.01 0.00 0.12 -0.03 0.01 10 1 -0.24 0.02 0.01 -0.19 0.04 -0.03 -0.35 0.06 -0.02 11 1 0.22 -0.03 -0.01 -0.10 0.04 0.01 -0.35 0.12 0.00 12 6 -0.11 -0.07 0.05 -0.02 0.00 0.00 -0.02 0.01 -0.01 13 1 0.61 0.40 -0.18 0.10 0.04 -0.02 0.09 0.01 0.00 14 1 0.38 0.24 -0.22 0.02 0.02 -0.02 -0.11 -0.04 0.03 15 6 0.01 0.02 0.00 -0.02 -0.05 0.03 -0.05 -0.05 0.01 16 1 -0.04 -0.06 0.07 0.05 0.12 -0.13 0.23 0.15 -0.20 17 1 -0.05 -0.07 -0.01 0.12 0.10 0.01 0.17 0.20 -0.01 18 1 -0.01 -0.07 0.00 -0.01 0.13 -0.05 0.06 0.28 0.06 19 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 20 1 0.00 -0.01 -0.04 0.00 -0.08 -0.20 0.00 0.00 0.00 21 8 0.00 -0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 22 8 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1435.4135 1479.4935 1489.6242 Red. masses -- 1.4282 1.0687 1.0668 Frc consts -- 1.7337 1.3783 1.3947 IR Inten -- 11.9371 0.1621 3.6561 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.02 -0.11 -0.01 0.12 0.25 0.16 -0.18 -0.26 2 6 0.05 0.01 0.02 0.02 0.00 -0.01 -0.01 0.02 0.02 3 1 -0.28 0.10 0.01 -0.23 -0.16 0.17 0.04 0.18 -0.13 4 1 -0.13 -0.12 -0.24 -0.07 0.01 -0.18 -0.04 -0.24 0.09 5 6 -0.02 -0.09 0.04 -0.01 0.01 -0.01 0.00 0.00 0.01 6 6 -0.07 0.04 -0.02 0.01 -0.02 0.04 0.00 0.00 0.02 7 1 0.11 -0.12 0.07 0.09 0.29 -0.20 0.05 0.14 -0.10 8 1 0.40 -0.13 0.10 -0.06 -0.12 -0.34 -0.02 -0.06 -0.17 9 6 0.07 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.02 -0.04 10 1 -0.18 0.01 0.00 -0.04 -0.20 0.10 -0.12 -0.36 0.19 11 1 -0.19 0.07 0.01 0.01 0.05 0.21 0.02 0.10 0.39 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 13 1 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.17 0.18 -0.11 14 1 -0.05 -0.02 0.02 0.02 0.04 0.01 -0.02 0.19 0.19 15 6 0.04 0.10 -0.04 -0.03 0.01 -0.01 0.02 -0.01 -0.02 16 1 -0.12 -0.24 0.29 0.41 -0.17 0.10 -0.15 0.14 -0.13 17 1 -0.23 -0.26 -0.03 -0.06 -0.27 -0.13 -0.14 0.19 0.21 18 1 -0.02 -0.33 0.08 0.11 0.24 0.18 0.03 -0.16 0.13 19 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.09 0.24 -0.01 0.00 -0.02 0.00 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1489.9661 1496.9314 1500.5294 Red. masses -- 1.0895 1.0663 1.0888 Frc consts -- 1.4250 1.4078 1.4444 IR Inten -- 4.5838 2.9165 3.4672 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.10 0.10 -0.29 0.22 0.20 -0.03 -0.06 -0.16 2 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.01 3 1 0.04 -0.08 0.04 0.14 -0.18 0.08 0.15 0.11 -0.11 4 1 0.05 0.17 -0.01 0.12 0.40 0.00 0.06 0.02 0.12 5 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.03 0.01 -0.01 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.03 0.01 -0.05 7 1 -0.02 -0.14 0.09 -0.02 0.03 -0.01 -0.19 -0.32 0.23 8 1 0.01 0.06 0.14 0.06 -0.03 -0.01 -0.02 0.18 0.42 9 6 0.01 -0.01 0.01 0.01 0.02 -0.04 0.01 0.01 -0.04 10 1 -0.03 0.09 -0.05 -0.10 -0.33 0.17 -0.08 -0.28 0.14 11 1 -0.01 -0.03 -0.08 -0.05 0.12 0.34 -0.03 0.09 0.30 12 6 0.04 -0.06 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.36 0.47 -0.26 0.03 -0.08 0.04 0.03 -0.09 0.04 14 1 -0.10 0.40 0.47 0.01 -0.04 -0.06 0.01 -0.05 -0.07 15 6 -0.01 0.01 0.01 0.02 0.01 0.02 -0.02 0.00 0.00 16 1 0.06 -0.07 0.07 -0.30 0.03 0.03 0.34 -0.12 0.06 17 1 0.09 -0.09 -0.11 0.20 0.09 -0.08 -0.05 -0.21 -0.09 18 1 -0.02 0.08 -0.08 -0.14 -0.13 -0.31 0.10 0.23 0.14 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.03 0.06 0.01 -0.01 -0.02 21 8 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.0954 1520.3942 3032.6691 Red. masses -- 1.1017 1.0545 1.0583 Frc consts -- 1.4763 1.4362 5.7349 IR Inten -- 4.9268 6.9881 11.8378 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.02 -0.32 0.21 -0.18 -0.20 -0.08 -0.15 0.06 2 6 -0.02 -0.02 0.02 -0.01 0.02 0.01 0.00 0.01 -0.01 3 1 0.47 0.16 -0.22 -0.04 0.16 -0.10 0.02 0.09 0.11 4 1 0.20 0.29 0.28 -0.06 -0.29 0.08 0.10 -0.02 -0.05 5 6 -0.05 -0.05 0.02 -0.01 0.02 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.03 0.00 -0.01 0.01 -0.01 -0.02 0.06 7 1 0.04 0.23 -0.15 0.06 0.07 -0.06 -0.10 -0.38 -0.51 8 1 0.07 -0.14 -0.27 -0.04 -0.02 -0.10 0.27 0.62 -0.21 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.06 0.11 -0.05 -0.02 -0.02 0.01 0.00 0.03 0.05 11 1 0.00 -0.03 -0.13 -0.03 0.01 0.04 -0.02 -0.06 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 14 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.03 -0.02 -0.01 0.01 0.04 0.00 0.00 0.00 16 1 0.14 -0.10 0.08 -0.08 -0.20 0.22 0.00 0.03 0.03 17 1 -0.08 -0.14 -0.04 0.41 -0.17 -0.37 -0.01 0.01 -0.02 18 1 0.06 0.06 0.09 -0.17 0.16 -0.49 0.03 -0.01 -0.01 19 8 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.06 0.15 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3041.2921 3057.3811 3065.7969 Red. masses -- 1.0379 1.0365 1.0697 Frc consts -- 5.6560 5.7083 5.9240 IR Inten -- 28.4244 10.5925 9.9112 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.55 -0.21 -0.04 -0.08 0.03 0.01 0.01 -0.01 2 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 -0.32 -0.40 0.01 0.03 0.04 0.00 0.01 0.02 4 1 -0.40 0.10 0.20 0.05 -0.01 -0.03 -0.01 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 -0.01 0.02 0.00 0.00 -0.01 0.01 0.03 0.02 7 1 -0.02 -0.10 -0.13 0.01 0.04 0.06 -0.05 -0.20 -0.28 8 1 0.07 0.16 -0.05 -0.03 -0.06 0.02 -0.09 -0.19 0.07 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 0.04 10 1 0.00 0.01 0.02 0.00 0.02 0.03 -0.02 -0.19 -0.31 11 1 -0.01 -0.03 0.01 -0.03 -0.09 0.02 0.23 0.73 -0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.07 -0.14 14 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.13 -0.10 0.13 15 6 0.00 -0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 16 1 0.01 0.07 0.07 0.06 0.42 0.47 0.01 0.06 0.07 17 1 -0.04 0.03 -0.05 -0.28 0.20 -0.38 -0.01 0.01 -0.01 18 1 0.07 -0.02 -0.03 0.49 -0.13 -0.19 0.05 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3074.6936 3078.4125 3113.0261 Red. masses -- 1.0935 1.0587 1.1006 Frc consts -- 6.0909 5.9113 6.2840 IR Inten -- 18.5182 27.6884 25.0124 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.05 0.02 0.00 0.00 0.00 0.30 0.57 -0.23 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.01 3 1 -0.01 -0.04 -0.05 0.00 0.00 0.00 0.10 0.38 0.51 4 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.24 -0.08 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.35 0.51 0.00 -0.01 -0.01 0.00 0.02 0.03 8 1 0.23 0.53 -0.20 0.00 -0.01 0.00 0.02 0.04 -0.01 9 6 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 0.01 0.01 10 1 -0.02 -0.18 -0.31 -0.01 -0.13 -0.22 -0.01 -0.07 -0.12 11 1 0.07 0.24 -0.05 0.06 0.16 -0.03 -0.02 -0.07 0.02 12 6 -0.01 0.01 0.00 0.03 -0.05 -0.02 0.00 0.00 0.00 13 1 0.00 -0.03 -0.06 0.01 0.31 0.67 0.00 0.00 0.01 14 1 0.07 -0.06 0.08 -0.38 0.28 -0.37 0.03 -0.02 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.02 17 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 18 1 0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3120.4239 3130.8594 3136.0629 Red. masses -- 1.1011 1.1028 1.1021 Frc consts -- 6.3169 6.3691 6.3862 IR Inten -- 16.9727 0.9144 40.0042 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.09 -0.04 0.05 0.12 -0.03 0.03 0.07 -0.02 2 6 -0.01 -0.01 0.00 -0.05 0.02 0.05 -0.03 0.02 0.04 3 1 0.01 0.05 0.07 -0.07 -0.24 -0.30 -0.07 -0.21 -0.28 4 1 0.05 -0.02 -0.03 0.57 -0.15 -0.27 0.45 -0.12 -0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.09 0.13 0.00 0.00 0.00 0.00 -0.02 -0.03 8 1 0.05 0.11 -0.04 0.00 0.01 0.00 -0.01 -0.01 0.00 9 6 -0.02 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.37 0.66 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.15 0.47 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 0.02 0.03 14 1 -0.18 0.13 -0.17 0.00 0.00 0.00 0.03 -0.02 0.03 15 6 -0.01 0.00 0.00 0.03 -0.03 -0.04 -0.03 0.03 0.06 16 1 0.00 0.02 0.02 0.05 0.29 0.32 -0.06 -0.38 -0.41 17 1 0.02 -0.02 0.04 0.04 -0.03 0.04 -0.10 0.07 -0.11 18 1 0.05 -0.01 -0.02 -0.42 0.10 0.16 0.46 -0.11 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.5866 3141.7220 3877.9033 Red. masses -- 1.1087 1.1023 1.0661 Frc consts -- 6.4429 6.4105 9.4461 IR Inten -- 21.3726 18.4331 18.6094 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 0.06 -0.02 -0.03 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 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.01 0.12 0.21 0.00 -0.05 -0.08 0.00 0.00 0.00 11 1 0.02 0.06 -0.01 -0.03 -0.08 0.02 0.00 0.00 0.00 12 6 -0.04 0.00 -0.08 0.01 0.00 0.02 0.00 0.00 0.00 13 1 -0.01 0.27 0.57 0.00 -0.05 -0.11 0.00 0.00 0.00 14 1 0.44 -0.33 0.42 -0.08 0.06 -0.08 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 -0.07 0.02 -0.05 0.00 0.00 0.00 16 1 0.01 0.06 0.06 0.01 0.17 0.17 0.00 0.00 0.00 17 1 0.09 -0.07 0.13 0.43 -0.33 0.61 0.00 0.00 0.00 18 1 0.06 -0.02 -0.03 0.42 -0.10 -0.18 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.87 0.28 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 601.571532337.045342444.74566 X 0.99987 -0.01230 0.01038 Y 0.01352 0.99190 -0.12628 Z -0.00875 0.12640 0.99194 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14398 0.03706 0.03543 Rotational constants (GHZ): 3.00004 0.77223 0.73821 Zero-point vibrational energy 501156.6 (Joules/Mol) 119.77931 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.44 73.76 149.79 229.05 267.37 (Kelvin) 335.77 362.06 394.95 433.50 510.05 515.55 590.57 615.50 683.73 775.39 830.83 1086.43 1144.91 1251.94 1286.38 1358.43 1376.01 1400.95 1447.59 1502.45 1559.43 1595.40 1646.91 1724.17 1774.79 1788.18 1819.73 1867.85 1917.97 1939.54 1990.97 2013.75 2035.70 2040.46 2065.24 2128.66 2143.23 2143.73 2153.75 2158.92 2169.81 2187.51 4363.33 4375.74 4398.88 4410.99 4423.79 4429.14 4478.94 4489.59 4504.60 4512.09 4518.60 4520.23 5579.43 Zero-point correction= 0.190880 (Hartree/Particle) Thermal correction to Energy= 0.201826 Thermal correction to Enthalpy= 0.202770 Thermal correction to Gibbs Free Energy= 0.153328 Sum of electronic and zero-point Energies= -461.855454 Sum of electronic and thermal Energies= -461.844509 Sum of electronic and thermal Enthalpies= -461.843565 Sum of electronic and thermal Free Energies= -461.893007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.648 39.498 104.060 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.620 Vibrational 124.870 33.537 32.492 Vibration 1 0.594 1.981 5.298 Vibration 2 0.596 1.977 4.768 Vibration 3 0.605 1.946 3.376 Vibration 4 0.621 1.892 2.559 Vibration 5 0.632 1.859 2.269 Vibration 6 0.654 1.790 1.853 Vibration 7 0.664 1.760 1.719 Vibration 8 0.677 1.720 1.568 Vibration 9 0.693 1.671 1.410 Vibration 10 0.730 1.566 1.146 Vibration 11 0.733 1.558 1.129 Vibration 12 0.775 1.448 0.925 Vibration 13 0.789 1.410 0.866 Vibration 14 0.832 1.305 0.723 Vibration 15 0.894 1.164 0.568 Vibration 16 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.298074D-70 -70.525676 -162.391371 Total V=0 0.187528D+18 17.273066 39.772703 Vib (Bot) 0.372132D-84 -84.429303 -194.405654 Vib (Bot) 1 0.527511D+01 0.722232 1.663000 Vib (Bot) 2 0.403205D+01 0.605526 1.394275 Vib (Bot) 3 0.196968D+01 0.294397 0.677873 Vib (Bot) 4 0.127023D+01 0.103882 0.239198 Vib (Bot) 5 0.107863D+01 0.032872 0.075690 Vib (Bot) 6 0.842702D+00 -0.074326 -0.171142 Vib (Bot) 7 0.774981D+00 -0.110709 -0.254917 Vib (Bot) 8 0.702411D+00 -0.153409 -0.353236 Vib (Bot) 9 0.630729D+00 -0.200157 -0.460878 Vib (Bot) 10 0.518914D+00 -0.284905 -0.656018 Vib (Bot) 11 0.512090D+00 -0.290653 -0.669254 Vib (Bot) 12 0.430877D+00 -0.365646 -0.841932 Vib (Bot) 13 0.407997D+00 -0.389343 -0.896495 Vib (Bot) 14 0.353378D+00 -0.451761 -1.040217 Vib (Bot) 15 0.294281D+00 -0.531237 -1.223219 Vib (Bot) 16 0.264555D+00 -0.577484 -1.329706 Vib (V=0) 0.234120D+04 3.369439 7.758420 Vib (V=0) 1 0.579875D+01 0.763335 1.757643 Vib (V=0) 2 0.456293D+01 0.659244 1.517966 Vib (V=0) 3 0.253216D+01 0.403490 0.929071 Vib (V=0) 4 0.186509D+01 0.270701 0.623312 Vib (V=0) 5 0.168888D+01 0.227599 0.524066 Vib (V=0) 6 0.147987D+01 0.170224 0.391955 Vib (V=0) 7 0.142228D+01 0.152984 0.352259 Vib (V=0) 8 0.136220D+01 0.134240 0.309098 Vib (V=0) 9 0.130487D+01 0.115568 0.266105 Vib (V=0) 10 0.122060D+01 0.086575 0.199347 Vib (V=0) 11 0.121571D+01 0.084829 0.195326 Vib (V=0) 12 0.116004D+01 0.064474 0.148456 Vib (V=0) 13 0.114534D+01 0.058934 0.135700 Vib (V=0) 14 0.111227D+01 0.046211 0.106404 Vib (V=0) 15 0.108017D+01 0.033494 0.077122 Vib (V=0) 16 0.106568D+01 0.027625 0.063609 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.663652D+06 5.821940 13.405513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000344 -0.000003754 -0.000002644 2 6 0.000000849 0.000000513 0.000004752 3 1 -0.000002805 0.000003609 -0.000005097 4 1 -0.000003107 0.000000338 0.000002518 5 6 0.000007677 0.000019523 -0.000025088 6 6 -0.000013637 -0.000006178 0.000014976 7 1 0.000001130 0.000003605 -0.000008160 8 1 -0.000000057 -0.000005549 -0.000006084 9 6 0.000005528 -0.000003008 -0.000011279 10 1 0.000001143 -0.000002625 0.000010575 11 1 -0.000006792 0.000004525 0.000006659 12 6 -0.000001476 0.000023518 -0.000011298 13 1 0.000000307 0.000003026 -0.000002979 14 1 0.000002360 -0.000001334 0.000003603 15 6 0.000005984 -0.000009712 0.000003427 16 1 -0.000001240 0.000005512 -0.000003470 17 1 0.000004171 0.000004072 0.000004543 18 1 -0.000004140 0.000000134 0.000002938 19 8 -0.000008085 -0.000006063 0.000019742 20 1 0.000009645 -0.000005110 -0.000002414 21 8 0.000007866 -0.000046667 0.000056803 22 8 -0.000005662 0.000021625 -0.000052025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056803 RMS 0.000013734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055089 RMS 0.000007062 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 --- 0.00178 0.00220 0.00280 0.00319 0.00358 Eigenvalues --- 0.00413 0.00462 0.03272 0.03730 0.03833 Eigenvalues --- 0.03925 0.04319 0.04433 0.04495 0.04560 Eigenvalues --- 0.04580 0.04626 0.05829 0.06699 0.06847 Eigenvalues --- 0.07353 0.07599 0.09352 0.10179 0.12130 Eigenvalues --- 0.12218 0.12519 0.12638 0.12950 0.13751 Eigenvalues --- 0.14262 0.14931 0.16324 0.18145 0.19036 Eigenvalues --- 0.19581 0.22171 0.23036 0.25973 0.27708 Eigenvalues --- 0.28297 0.29477 0.30911 0.32416 0.32896 Eigenvalues --- 0.33106 0.33516 0.33612 0.33789 0.34046 Eigenvalues --- 0.34148 0.34325 0.34473 0.34560 0.34815 Eigenvalues --- 0.34940 0.35200 0.37241 0.53628 0.54138 Angle between quadratic step and forces= 77.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032243 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 0.00001 0.00000 0.00001 0.00001 2.06421 R2 2.06108 0.00001 0.00000 0.00002 0.00002 2.06110 R3 2.05882 0.00000 0.00000 0.00001 0.00001 2.05883 R4 2.88513 0.00000 0.00000 0.00001 0.00001 2.88514 R5 2.90357 -0.00001 0.00000 -0.00007 -0.00007 2.90350 R6 2.87610 0.00000 0.00000 -0.00001 -0.00001 2.87609 R7 2.69688 0.00002 0.00000 0.00009 0.00009 2.69697 R8 2.06694 0.00001 0.00000 0.00003 0.00003 2.06697 R9 2.06764 0.00001 0.00000 0.00003 0.00003 2.06766 R10 2.87907 0.00001 0.00000 0.00003 0.00003 2.87909 R11 2.06013 0.00001 0.00000 0.00004 0.00004 2.06017 R12 2.06314 0.00001 0.00000 0.00002 0.00002 2.06316 R13 2.86029 0.00000 0.00000 0.00001 0.00001 2.86030 R14 2.06007 0.00000 0.00000 0.00000 0.00000 2.06008 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.73934 0.00002 0.00000 0.00010 0.00010 2.73944 R17 2.06049 0.00001 0.00000 0.00002 0.00002 2.06052 R18 2.05749 0.00001 0.00000 0.00002 0.00002 2.05751 R19 2.05853 0.00000 0.00000 0.00001 0.00001 2.05855 R20 1.81173 0.00001 0.00000 0.00002 0.00002 1.81175 R21 2.45946 -0.00006 0.00000 -0.00013 -0.00013 2.45934 A1 1.88237 0.00000 0.00000 0.00001 0.00001 1.88237 A2 1.89230 0.00000 0.00000 -0.00001 -0.00001 1.89229 A3 1.93223 0.00000 0.00000 0.00001 0.00001 1.93224 A4 1.89606 0.00000 0.00000 0.00000 0.00000 1.89606 A5 1.93891 0.00000 0.00000 0.00002 0.00002 1.93894 A6 1.92070 0.00000 0.00000 -0.00003 -0.00003 1.92067 A7 1.91005 0.00000 0.00000 0.00003 0.00003 1.91008 A8 1.92580 0.00000 0.00000 0.00001 0.00001 1.92581 A9 1.91455 0.00000 0.00000 -0.00004 -0.00004 1.91451 A10 1.95519 0.00000 0.00000 0.00004 0.00004 1.95522 A11 1.91963 0.00000 0.00000 -0.00001 -0.00001 1.91962 A12 1.83745 0.00000 0.00000 -0.00004 -0.00004 1.83742 A13 1.89842 0.00000 0.00000 0.00002 0.00002 1.89843 A14 1.87991 0.00000 0.00000 0.00001 0.00001 1.87992 A15 2.00216 0.00000 0.00000 0.00003 0.00003 2.00218 A16 1.85460 0.00000 0.00000 -0.00006 -0.00006 1.85454 A17 1.91757 0.00000 0.00000 -0.00004 -0.00004 1.91754 A18 1.90519 0.00000 0.00000 0.00004 0.00004 1.90523 A19 1.92250 0.00000 0.00000 0.00004 0.00004 1.92254 A20 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93015 A21 1.97415 0.00000 0.00000 -0.00002 -0.00002 1.97413 A22 1.86622 0.00000 0.00000 -0.00007 -0.00007 1.86616 A23 1.89949 0.00000 0.00000 -0.00004 -0.00004 1.89945 A24 1.86737 0.00001 0.00000 0.00011 0.00011 1.86748 A25 1.95854 0.00000 0.00000 0.00005 0.00005 1.95859 A26 1.95287 0.00000 0.00000 0.00003 0.00003 1.95290 A27 1.95209 -0.00001 0.00000 -0.00017 -0.00017 1.95192 A28 1.91707 0.00000 0.00000 0.00006 0.00006 1.91713 A29 1.80585 0.00001 0.00000 0.00006 0.00006 1.80592 A30 1.87009 0.00000 0.00000 -0.00003 -0.00003 1.87005 A31 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A32 1.93483 0.00000 0.00000 0.00003 0.00003 1.93486 A33 1.91900 0.00000 0.00000 0.00000 0.00000 1.91900 A34 1.89973 0.00000 0.00000 -0.00001 -0.00001 1.89973 A35 1.89569 0.00000 0.00000 -0.00002 -0.00002 1.89567 A36 1.88291 0.00000 0.00000 0.00000 0.00000 1.88291 A37 1.89870 0.00000 0.00000 -0.00002 -0.00002 1.89868 A38 1.94831 0.00001 0.00000 0.00004 0.00004 1.94834 D1 1.00026 0.00000 0.00000 -0.00003 -0.00003 1.00023 D2 -3.12386 0.00000 0.00000 0.00005 0.00005 -3.12381 D3 -1.10725 0.00000 0.00000 -0.00001 -0.00001 -1.10726 D4 -1.09076 0.00000 0.00000 -0.00006 -0.00006 -1.09082 D5 1.06831 0.00000 0.00000 0.00002 0.00002 1.06833 D6 3.08492 0.00000 0.00000 -0.00004 -0.00004 3.08488 D7 3.09184 0.00000 0.00000 -0.00006 -0.00006 3.09179 D8 -1.03227 0.00000 0.00000 0.00002 0.00002 -1.03225 D9 0.98434 0.00000 0.00000 -0.00004 -0.00004 0.98430 D10 1.00426 0.00000 0.00000 -0.00006 -0.00006 1.00421 D11 -0.99887 0.00000 0.00000 0.00000 0.00000 -0.99887 D12 -3.12386 0.00000 0.00000 -0.00007 -0.00007 -3.12393 D13 -1.13741 0.00000 0.00000 -0.00012 -0.00012 -1.13753 D14 -3.14054 0.00000 0.00000 -0.00006 -0.00006 -3.14060 D15 1.01766 0.00000 0.00000 -0.00013 -0.00013 1.01752 D16 3.10867 0.00000 0.00000 -0.00009 -0.00009 3.10858 D17 1.10554 0.00000 0.00000 -0.00003 -0.00003 1.10551 D18 -1.01945 0.00000 0.00000 -0.00010 -0.00010 -1.01956 D19 -1.14341 0.00000 0.00000 0.00019 0.00019 -1.14322 D20 3.03071 0.00000 0.00000 0.00018 0.00018 3.03089 D21 0.95024 0.00000 0.00000 0.00016 0.00016 0.95041 D22 0.98930 0.00000 0.00000 0.00027 0.00027 0.98957 D23 -1.11976 0.00000 0.00000 0.00025 0.00025 -1.11951 D24 3.08295 0.00000 0.00000 0.00024 0.00024 3.08319 D25 3.07531 0.00000 0.00000 0.00025 0.00025 3.07556 D26 0.96624 0.00000 0.00000 0.00024 0.00024 0.96648 D27 -1.11422 0.00000 0.00000 0.00022 0.00022 -1.11400 D28 1.02867 0.00000 0.00000 0.00125 0.00125 1.02992 D29 -1.07303 0.00000 0.00000 0.00124 0.00124 -1.07179 D30 3.10068 0.00000 0.00000 0.00122 0.00122 3.10191 D31 0.86058 0.00000 0.00000 -0.00006 -0.00006 0.86051 D32 -1.19856 0.00000 0.00000 0.00001 0.00001 -1.19855 D33 2.99051 0.00000 0.00000 -0.00010 -0.00010 2.99041 D34 3.00537 0.00000 0.00000 -0.00005 -0.00005 3.00532 D35 0.94623 0.00000 0.00000 0.00003 0.00003 0.94626 D36 -1.14788 0.00000 0.00000 -0.00009 -0.00009 -1.14796 D37 -1.25058 0.00000 0.00000 -0.00012 -0.00012 -1.25070 D38 2.97347 0.00000 0.00000 -0.00005 -0.00005 2.97342 D39 0.87936 0.00000 0.00000 -0.00016 -0.00016 0.87920 D40 0.93046 0.00000 0.00000 -0.00024 -0.00024 0.93023 D41 3.09469 0.00000 0.00000 -0.00010 -0.00010 3.09460 D42 -1.09013 0.00000 0.00000 -0.00024 -0.00024 -1.09037 D43 3.07323 0.00000 0.00000 -0.00023 -0.00023 3.07300 D44 -1.04573 0.00000 0.00000 -0.00009 -0.00009 -1.04582 D45 1.05264 0.00000 0.00000 -0.00023 -0.00023 1.05241 D46 -1.19922 0.00000 0.00000 -0.00027 -0.00027 -1.19949 D47 0.96501 0.00000 0.00000 -0.00013 -0.00013 0.96488 D48 3.06338 0.00000 0.00000 -0.00027 -0.00027 3.06310 D49 -1.23287 0.00000 0.00000 -0.00096 -0.00096 -1.23383 D50 2.93864 0.00000 0.00000 -0.00097 -0.00097 2.93767 D51 0.91322 -0.00001 0.00000 -0.00105 -0.00105 0.91217 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-2.432516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5365 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4271 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5235 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5136 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4496 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9587 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3015 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.8516 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4209 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7088 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6364 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0916 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0479 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4378 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3401 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6954 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.024 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.987 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.2782 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7713 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7109 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.715 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2609 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8688 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1595 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.151 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5906 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.1103 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9267 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.833 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9926 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2163 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8912 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8464 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8399 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.4679 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.148 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.613 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8578 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9509 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8468 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6153 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8825 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7873 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6298 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.3104 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.984 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.4408 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.4959 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.2097 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.7528 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.1496 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.1448 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.3983 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.54 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.2311 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -178.984 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -65.1686 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.9398 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.3074 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 178.1138 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 63.3427 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.4102 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.5125 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.6469 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4449 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.6828 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.1578 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6403 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.2022 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.3616 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.8404 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.9383 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -61.4801 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.6561 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.3073 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.6724 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.3438 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.1949 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.2152 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.7686 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.6531 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.3672 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.3834 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 53.3116 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 177.3128 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -62.4599 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 176.0831 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -59.9156 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 60.3117 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -68.71 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 55.2912 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 175.5185 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -70.6382 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 168.3717 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 20:47:48 2018.