Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496732/Gau-5409.inp" -scrdir="/scratch/9496732/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5414. 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-r020-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; ---- M020 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.10185 -1.6423 -1.46401 6 -2.55814 -0.92913 -0.76626 1 -3.18188 -0.24425 -1.35082 1 -3.20306 -1.48538 -0.07937 6 -1.48055 -0.16909 0.02394 6 -0.51986 0.53203 -0.96668 1 -1.12644 1.16095 -1.631 1 -0.07255 -0.23694 -1.6104 6 0.60291 1.41507 -0.38959 1 0.18263 2.20542 0.244 1 1.09556 1.92976 -1.22397 6 1.67053 0.70624 0.43385 1 2.45347 1.396 0.7629 1 1.26164 0.15974 1.28433 6 -2.13333 0.80978 1.00415 1 -2.67222 1.59692 0.46671 1 -1.38843 1.27808 1.65328 1 -2.84306 0.27735 1.64402 8 -0.75846 -1.10197 0.85797 1 -0.38505 -1.79868 0.30003 8 2.31782 -0.28095 -0.43813 8 3.25212 -0.96534 0.20114 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) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5373 estimate D2E/DX2 ! ! R5 R(5,6) 1.5479 estimate D2E/DX2 ! ! R6 R(5,15) 1.5314 estimate D2E/DX2 ! ! R7 R(5,19) 1.4447 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.0981 estimate D2E/DX2 ! ! R10 R(6,9) 1.5406 estimate D2E/DX2 ! ! R11 R(9,10) 1.0967 estimate D2E/DX2 ! ! R12 R(9,11) 1.0972 estimate D2E/DX2 ! ! R13 R(9,12) 1.5233 estimate D2E/DX2 ! ! R14 R(12,13) 1.0941 estimate D2E/DX2 ! ! R15 R(12,14) 1.0905 estimate D2E/DX2 ! ! R16 R(12,21) 1.4676 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0934 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9675 estimate D2E/DX2 ! ! R21 R(21,22) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6897 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2964 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9017 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4975 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.367 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9875 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.2711 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.2577 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.138 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.6241 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.5931 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.8496 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.6913 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.1078 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.1795 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.7566 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.5205 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9119 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.4992 estimate D2E/DX2 ! ! A20 A(6,9,11) 108.1348 estimate D2E/DX2 ! ! A21 A(6,9,12) 116.5234 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.8645 estimate D2E/DX2 ! ! A23 A(10,9,12) 106.9565 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.3419 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.7628 estimate D2E/DX2 ! ! A26 A(9,12,14) 113.0793 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.5151 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.4695 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.6866 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9571 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.8025 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.3071 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8683 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5903 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5241 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.6502 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9631 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.863 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.3646 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.3424 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.682 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.5483 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.7447 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.4051 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.1326 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.5744 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.086 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 55.0265 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -58.8138 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 176.989 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -67.8673 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 178.2924 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 54.0952 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.1841 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 61.3437 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -62.8534 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.4167 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.6376 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.4945 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.9231 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.0226 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.8343 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 177.2356 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.2898 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.8532 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 56.8607 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -63.3766 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 174.9711 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -57.2597 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -172.6987 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 65.0557 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 64.7896 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -50.6494 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -172.895 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 178.9423 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 63.5033 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -58.7423 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 177.1861 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -57.4043 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 60.4301 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -58.6648 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 66.7447 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -175.4209 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 55.0489 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -179.5415 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -61.7071 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -179.0066 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 60.9614 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -57.2728 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 -2.101853 -1.642297 -1.464012 2 6 0 -2.558137 -0.929130 -0.766262 3 1 0 -3.181875 -0.244247 -1.350821 4 1 0 -3.203058 -1.485384 -0.079365 5 6 0 -1.480554 -0.169091 0.023941 6 6 0 -0.519855 0.532033 -0.966677 7 1 0 -1.126435 1.160945 -1.631003 8 1 0 -0.072548 -0.236941 -1.610404 9 6 0 0.602913 1.415074 -0.389589 10 1 0 0.182631 2.205418 0.244002 11 1 0 1.095563 1.929763 -1.223972 12 6 0 1.670528 0.706240 0.433847 13 1 0 2.453471 1.396000 0.762901 14 1 0 1.261635 0.159736 1.284333 15 6 0 -2.133334 0.809776 1.004151 16 1 0 -2.672223 1.596920 0.466714 17 1 0 -1.388430 1.278080 1.653280 18 1 0 -2.843058 0.277350 1.644015 19 8 0 -0.758461 -1.101973 0.857968 20 1 0 -0.385051 -1.798680 0.300027 21 8 0 2.317820 -0.280948 -0.438125 22 8 0 3.252124 -0.965339 0.201137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097113 0.000000 3 H 1.770255 1.095364 0.000000 4 H 1.776097 1.094152 1.776927 0.000000 5 C 2.184114 1.537292 2.188632 2.170327 0.000000 6 C 2.734551 2.515901 2.799380 3.472301 1.547851 7 H 2.972792 2.676931 2.505574 3.704457 2.152495 8 H 2.472759 2.714748 3.120152 3.701727 2.158279 9 C 4.221097 3.953405 4.242869 4.795238 2.649796 10 H 4.789686 4.284604 4.456929 5.018912 2.907388 11 H 4.800073 4.661791 4.799884 5.608163 3.549486 12 C 4.832013 4.690022 5.256832 5.368281 3.295989 13 H 5.911122 5.732433 6.238217 6.403757 4.297921 14 H 4.702529 4.470037 5.181893 4.949705 3.035839 15 C 3.479293 2.517660 2.785013 2.754283 1.531376 16 H 3.813863 2.813214 2.636868 3.174994 2.175987 17 H 4.330714 3.477668 3.815566 3.732515 2.181178 18 H 3.727501 2.710389 3.058742 2.491359 2.163415 19 O 2.736465 2.430397 3.389303 2.646063 1.444745 20 H 2.466515 2.572040 3.600526 2.860639 1.982905 21 O 4.737006 4.929784 5.575034 5.662108 3.828010 22 O 5.647660 5.890357 6.657694 6.482168 4.802463 6 7 8 9 10 6 C 0.000000 7 H 1.097633 0.000000 8 H 1.098084 1.750768 0.000000 9 C 1.540584 2.143906 2.162358 0.000000 10 H 2.181616 2.514005 3.077183 1.096685 0.000000 11 H 2.151610 2.386217 2.491670 1.097180 1.750537 12 C 2.605685 3.506189 2.847256 1.523251 2.120711 13 H 3.546625 4.312975 3.831429 2.180175 2.465994 14 H 2.894712 3.899292 3.211993 2.193582 2.536011 15 C 2.562151 2.842745 3.489750 3.129847 2.808796 16 H 2.796656 2.641960 3.799444 3.390109 2.927467 17 H 2.859228 3.296798 3.831249 2.856139 2.305266 18 H 3.503976 3.801747 4.304819 4.159889 3.851269 19 O 2.460942 3.383959 2.704000 3.121740 3.493056 20 H 2.656113 3.610804 2.487254 3.432180 4.044527 21 O 2.998784 3.919809 2.662712 2.412416 3.347588 22 O 4.223001 5.200923 3.855605 3.610214 4.413312 11 12 13 14 15 11 H 0.000000 12 C 2.139149 0.000000 13 H 2.465052 1.094096 0.000000 14 H 3.074438 1.090498 1.794635 0.000000 15 C 4.079789 3.847770 4.630404 3.467978 0.000000 16 H 4.143117 4.433269 5.138174 4.267228 1.094913 17 H 3.856617 3.342341 3.945489 2.899941 1.093416 18 H 5.144760 4.692644 5.484611 4.122100 1.093897 19 O 4.118653 3.057695 4.070063 2.419604 2.359328 20 H 4.291396 3.243137 4.298539 2.741501 3.218125 21 O 2.645508 1.467604 2.067128 2.067992 4.804437 22 O 3.881148 2.312958 2.555259 2.530050 5.727043 16 17 18 19 20 16 H 0.000000 17 H 1.776998 0.000000 18 H 1.776651 1.765641 0.000000 19 O 3.331604 2.587283 2.620295 0.000000 20 H 4.097443 3.507779 3.486833 0.967540 0.000000 21 O 5.407925 4.532199 5.593001 3.437651 3.186517 22 O 6.460154 5.355034 6.385720 4.066311 3.732731 21 22 21 O 0.000000 22 O 1.322865 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 2.101853 -1.642297 1.464012 2 6 0 2.558137 -0.929130 0.766262 3 1 0 3.181875 -0.244247 1.350821 4 1 0 3.203058 -1.485384 0.079365 5 6 0 1.480554 -0.169091 -0.023941 6 6 0 0.519855 0.532033 0.966677 7 1 0 1.126435 1.160945 1.631003 8 1 0 0.072548 -0.236941 1.610404 9 6 0 -0.602913 1.415074 0.389589 10 1 0 -0.182631 2.205418 -0.244002 11 1 0 -1.095563 1.929763 1.223972 12 6 0 -1.670528 0.706240 -0.433847 13 1 0 -2.453471 1.396000 -0.762901 14 1 0 -1.261635 0.159736 -1.284333 15 6 0 2.133334 0.809776 -1.004151 16 1 0 2.672223 1.596920 -0.466714 17 1 0 1.388430 1.278080 -1.653280 18 1 0 2.843058 0.277350 -1.644015 19 8 0 0.758461 -1.101973 -0.857968 20 1 0 0.385051 -1.798680 -0.300027 21 8 0 -2.317820 -0.280948 0.438125 22 8 0 -3.252124 -0.965339 -0.201137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7965193 0.8637710 0.8037691 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 493.7021786194 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 = 493.6870023859 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 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) = -462.044083425 A.U. after 19 cycles NFock= 19 Conv=0.26D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.36833 -19.32008 -19.25547 -10.35703 -10.34608 Alpha occ. eigenvalues -- -10.30449 -10.29606 -10.28344 -10.28149 -1.28755 Alpha occ. eigenvalues -- -1.12672 -0.98404 -0.90850 -0.86019 -0.79882 Alpha occ. eigenvalues -- -0.78451 -0.71123 -0.66707 -0.61205 -0.61062 Alpha occ. eigenvalues -- -0.58164 -0.56972 -0.55672 -0.54274 -0.52213 Alpha occ. eigenvalues -- -0.50683 -0.48508 -0.47532 -0.46728 -0.45759 Alpha occ. eigenvalues -- -0.45220 -0.43822 -0.43189 -0.40702 -0.36745 Alpha occ. eigenvalues -- -0.36568 -0.35847 Alpha virt. eigenvalues -- 0.02673 0.03299 0.03673 0.04158 0.05189 Alpha virt. eigenvalues -- 0.05370 0.05573 0.05852 0.06148 0.07612 Alpha virt. eigenvalues -- 0.07908 0.07967 0.08682 0.10127 0.10497 Alpha virt. eigenvalues -- 0.10944 0.11330 0.11681 0.12051 0.12489 Alpha virt. eigenvalues -- 0.12969 0.13135 0.13715 0.13943 0.14043 Alpha virt. eigenvalues -- 0.14424 0.14900 0.14955 0.15478 0.15987 Alpha virt. eigenvalues -- 0.17173 0.17437 0.17732 0.18158 0.18819 Alpha virt. eigenvalues -- 0.19589 0.20055 0.20707 0.21421 0.21610 Alpha virt. eigenvalues -- 0.22074 0.22738 0.22925 0.23263 0.23545 Alpha virt. eigenvalues -- 0.24097 0.24293 0.24668 0.25201 0.26088 Alpha virt. eigenvalues -- 0.26321 0.26707 0.27033 0.27868 0.28291 Alpha virt. eigenvalues -- 0.28879 0.29105 0.29881 0.30126 0.30889 Alpha virt. eigenvalues -- 0.31330 0.31584 0.32017 0.32472 0.33450 Alpha virt. eigenvalues -- 0.33694 0.34079 0.34848 0.35081 0.35150 Alpha virt. eigenvalues -- 0.36281 0.36479 0.36874 0.37693 0.38073 Alpha virt. eigenvalues -- 0.38122 0.38386 0.38824 0.39471 0.39718 Alpha virt. eigenvalues -- 0.40057 0.40647 0.40950 0.41221 0.41537 Alpha virt. eigenvalues -- 0.42253 0.42406 0.42818 0.43534 0.43741 Alpha virt. eigenvalues -- 0.44521 0.44872 0.45455 0.45894 0.46439 Alpha virt. eigenvalues -- 0.47051 0.47607 0.48097 0.48620 0.48828 Alpha virt. eigenvalues -- 0.49681 0.49842 0.50155 0.50699 0.51147 Alpha virt. eigenvalues -- 0.52168 0.52357 0.52802 0.53090 0.53816 Alpha virt. eigenvalues -- 0.54167 0.54385 0.55184 0.55559 0.55882 Alpha virt. eigenvalues -- 0.56630 0.56812 0.57176 0.57683 0.58969 Alpha virt. eigenvalues -- 0.59663 0.59987 0.60429 0.61010 0.61257 Alpha virt. eigenvalues -- 0.62051 0.62449 0.62599 0.63762 0.64084 Alpha virt. eigenvalues -- 0.64850 0.64896 0.66002 0.66840 0.67839 Alpha virt. eigenvalues -- 0.68528 0.69091 0.70245 0.71270 0.71692 Alpha virt. eigenvalues -- 0.72591 0.73500 0.73626 0.73877 0.74693 Alpha virt. eigenvalues -- 0.74813 0.75789 0.76256 0.77076 0.77841 Alpha virt. eigenvalues -- 0.77919 0.78262 0.78737 0.79602 0.80467 Alpha virt. eigenvalues -- 0.81173 0.81978 0.82806 0.83042 0.83612 Alpha virt. eigenvalues -- 0.83899 0.84575 0.85310 0.85720 0.86098 Alpha virt. eigenvalues -- 0.86142 0.87091 0.87750 0.87988 0.88990 Alpha virt. eigenvalues -- 0.89315 0.90185 0.90818 0.91669 0.92386 Alpha virt. eigenvalues -- 0.92788 0.93782 0.93933 0.94119 0.94754 Alpha virt. eigenvalues -- 0.95730 0.95907 0.96381 0.97830 0.98112 Alpha virt. eigenvalues -- 0.98291 0.99056 0.99592 1.00118 1.00664 Alpha virt. eigenvalues -- 1.01405 1.01737 1.02237 1.03007 1.03362 Alpha virt. eigenvalues -- 1.04387 1.04603 1.05535 1.06743 1.07409 Alpha virt. eigenvalues -- 1.08360 1.09168 1.09705 1.10088 1.10684 Alpha virt. eigenvalues -- 1.11133 1.11893 1.12899 1.13430 1.13910 Alpha virt. eigenvalues -- 1.14579 1.14859 1.15700 1.15936 1.16377 Alpha virt. eigenvalues -- 1.18228 1.18489 1.18578 1.19024 1.19918 Alpha virt. eigenvalues -- 1.20868 1.21307 1.22510 1.23149 1.23825 Alpha virt. eigenvalues -- 1.24559 1.24872 1.25152 1.26973 1.27355 Alpha virt. eigenvalues -- 1.28388 1.28564 1.29986 1.30951 1.31139 Alpha virt. eigenvalues -- 1.32071 1.32482 1.34279 1.34363 1.35187 Alpha virt. eigenvalues -- 1.35445 1.36937 1.37181 1.38561 1.39025 Alpha virt. eigenvalues -- 1.39380 1.39957 1.40589 1.42059 1.42338 Alpha virt. eigenvalues -- 1.42980 1.44073 1.44379 1.45653 1.45744 Alpha virt. eigenvalues -- 1.46223 1.46928 1.47581 1.48228 1.49017 Alpha virt. eigenvalues -- 1.49429 1.49907 1.50486 1.51937 1.52542 Alpha virt. eigenvalues -- 1.53824 1.54409 1.55094 1.56101 1.56587 Alpha virt. eigenvalues -- 1.57429 1.57983 1.58930 1.59239 1.60036 Alpha virt. eigenvalues -- 1.60924 1.61338 1.62193 1.62503 1.62833 Alpha virt. eigenvalues -- 1.63471 1.64188 1.64334 1.65441 1.65934 Alpha virt. eigenvalues -- 1.66953 1.67477 1.68104 1.68485 1.70281 Alpha virt. eigenvalues -- 1.70604 1.70737 1.71762 1.72412 1.73613 Alpha virt. eigenvalues -- 1.73783 1.74851 1.75424 1.76286 1.77125 Alpha virt. eigenvalues -- 1.77789 1.78287 1.78672 1.79614 1.80870 Alpha virt. eigenvalues -- 1.81029 1.81755 1.82896 1.83379 1.84157 Alpha virt. eigenvalues -- 1.85515 1.85840 1.87107 1.88320 1.89058 Alpha virt. eigenvalues -- 1.89571 1.90586 1.91302 1.91680 1.93140 Alpha virt. eigenvalues -- 1.93467 1.94492 1.95754 1.96382 1.97255 Alpha virt. eigenvalues -- 1.98027 1.99115 1.99728 2.00429 2.01137 Alpha virt. eigenvalues -- 2.02169 2.04379 2.04570 2.05431 2.06073 Alpha virt. eigenvalues -- 2.06618 2.06783 2.08144 2.08195 2.09750 Alpha virt. eigenvalues -- 2.11148 2.11803 2.12208 2.14045 2.14475 Alpha virt. eigenvalues -- 2.15262 2.16236 2.16708 2.17788 2.18267 Alpha virt. eigenvalues -- 2.19343 2.21271 2.21927 2.22276 2.23128 Alpha virt. eigenvalues -- 2.23598 2.24642 2.25041 2.26870 2.27337 Alpha virt. eigenvalues -- 2.28880 2.30113 2.30321 2.31491 2.33538 Alpha virt. eigenvalues -- 2.34442 2.35725 2.37367 2.37896 2.39686 Alpha virt. eigenvalues -- 2.40655 2.41937 2.42635 2.44087 2.45093 Alpha virt. eigenvalues -- 2.45659 2.47400 2.48294 2.50329 2.52686 Alpha virt. eigenvalues -- 2.53182 2.55141 2.56772 2.58417 2.59229 Alpha virt. eigenvalues -- 2.62245 2.63022 2.63564 2.65334 2.68324 Alpha virt. eigenvalues -- 2.72003 2.72309 2.73177 2.75924 2.77092 Alpha virt. eigenvalues -- 2.80733 2.80900 2.81835 2.85999 2.89387 Alpha virt. eigenvalues -- 2.90078 2.92459 2.94296 2.94906 2.97456 Alpha virt. eigenvalues -- 2.98855 3.00825 3.04007 3.05457 3.06443 Alpha virt. eigenvalues -- 3.09320 3.11443 3.12813 3.14602 3.18092 Alpha virt. eigenvalues -- 3.21283 3.22815 3.25974 3.27326 3.27938 Alpha virt. eigenvalues -- 3.28999 3.30486 3.32489 3.32752 3.35553 Alpha virt. eigenvalues -- 3.36428 3.37021 3.38122 3.40647 3.42768 Alpha virt. eigenvalues -- 3.43396 3.44437 3.46040 3.47828 3.49092 Alpha virt. eigenvalues -- 3.49416 3.51399 3.51727 3.52587 3.54060 Alpha virt. eigenvalues -- 3.54554 3.56493 3.57220 3.59071 3.59906 Alpha virt. eigenvalues -- 3.60926 3.61389 3.61906 3.63163 3.64873 Alpha virt. eigenvalues -- 3.65428 3.66814 3.67408 3.67778 3.69733 Alpha virt. eigenvalues -- 3.70775 3.71138 3.72283 3.73506 3.74228 Alpha virt. eigenvalues -- 3.76497 3.77248 3.78276 3.79075 3.80365 Alpha virt. eigenvalues -- 3.80936 3.81634 3.82918 3.83780 3.84318 Alpha virt. eigenvalues -- 3.85528 3.86319 3.87833 3.88561 3.88961 Alpha virt. eigenvalues -- 3.91121 3.91652 3.92112 3.95108 3.95354 Alpha virt. eigenvalues -- 3.96069 3.97898 3.98295 3.99897 4.00561 Alpha virt. eigenvalues -- 4.01133 4.03594 4.04564 4.06417 4.07552 Alpha virt. eigenvalues -- 4.08020 4.08537 4.10390 4.11846 4.13366 Alpha virt. eigenvalues -- 4.13663 4.14474 4.15290 4.18839 4.19359 Alpha virt. eigenvalues -- 4.20713 4.21518 4.22279 4.23746 4.25640 Alpha virt. eigenvalues -- 4.26558 4.28348 4.29962 4.31533 4.33014 Alpha virt. eigenvalues -- 4.33656 4.35384 4.36198 4.38422 4.39326 Alpha virt. eigenvalues -- 4.41601 4.42038 4.43359 4.44479 4.44735 Alpha virt. eigenvalues -- 4.47107 4.49014 4.50266 4.51981 4.53059 Alpha virt. eigenvalues -- 4.53750 4.54198 4.56761 4.58579 4.59200 Alpha virt. eigenvalues -- 4.60228 4.60725 4.64052 4.64917 4.65270 Alpha virt. eigenvalues -- 4.65997 4.66554 4.69744 4.69855 4.71564 Alpha virt. eigenvalues -- 4.74654 4.75089 4.76595 4.78977 4.79546 Alpha virt. eigenvalues -- 4.81420 4.83273 4.84503 4.84682 4.87969 Alpha virt. eigenvalues -- 4.88985 4.90786 4.91264 4.93477 4.94080 Alpha virt. eigenvalues -- 4.95313 4.96392 4.98497 4.99298 5.01472 Alpha virt. eigenvalues -- 5.03557 5.05136 5.05796 5.07462 5.08695 Alpha virt. eigenvalues -- 5.10168 5.11297 5.12564 5.13780 5.15498 Alpha virt. eigenvalues -- 5.16015 5.17840 5.19062 5.20901 5.21508 Alpha virt. eigenvalues -- 5.23406 5.25417 5.26490 5.27300 5.28804 Alpha virt. eigenvalues -- 5.29901 5.32394 5.32874 5.34434 5.35427 Alpha virt. eigenvalues -- 5.37689 5.39834 5.40774 5.41800 5.43981 Alpha virt. eigenvalues -- 5.45224 5.46144 5.49167 5.51529 5.54308 Alpha virt. eigenvalues -- 5.55224 5.57163 5.57960 5.62212 5.62919 Alpha virt. eigenvalues -- 5.64848 5.65717 5.68235 5.71163 5.73342 Alpha virt. eigenvalues -- 5.79902 5.81391 5.83985 5.86956 5.87107 Alpha virt. eigenvalues -- 5.89791 5.91553 5.92447 5.95537 5.96558 Alpha virt. eigenvalues -- 5.97671 6.00979 6.02902 6.04689 6.06317 Alpha virt. eigenvalues -- 6.12734 6.14913 6.17922 6.19979 6.21757 Alpha virt. eigenvalues -- 6.23337 6.32634 6.38877 6.41183 6.45753 Alpha virt. eigenvalues -- 6.50965 6.53357 6.57731 6.58059 6.60486 Alpha virt. eigenvalues -- 6.62951 6.63338 6.66768 6.67858 6.70311 Alpha virt. eigenvalues -- 6.73071 6.74196 6.75897 6.76739 6.80208 Alpha virt. eigenvalues -- 6.87700 6.89357 6.93099 6.96321 7.04918 Alpha virt. eigenvalues -- 7.05410 7.13203 7.14149 7.17697 7.20990 Alpha virt. eigenvalues -- 7.25394 7.26671 7.32646 7.36830 7.42557 Alpha virt. eigenvalues -- 7.54318 7.66064 7.74681 7.91410 7.95634 Alpha virt. eigenvalues -- 8.26750 8.31515 12.97440 14.59023 16.68054 Alpha virt. eigenvalues -- 17.14507 17.29510 17.48759 17.98585 18.30324 Alpha virt. eigenvalues -- 19.21199 Beta occ. eigenvalues -- -19.35958 -19.30312 -19.25546 -10.35703 -10.34643 Beta occ. eigenvalues -- -10.30451 -10.29606 -10.28344 -10.28149 -1.25892 Beta occ. eigenvalues -- -1.12670 -0.95597 -0.90443 -0.85262 -0.79863 Beta occ. eigenvalues -- -0.77898 -0.70811 -0.66639 -0.59948 -0.58869 Beta occ. eigenvalues -- -0.57685 -0.56328 -0.54574 -0.53846 -0.50396 Beta occ. eigenvalues -- -0.50150 -0.47689 -0.47094 -0.46142 -0.45360 Beta occ. eigenvalues -- -0.44333 -0.43592 -0.42742 -0.40536 -0.36023 Beta occ. eigenvalues -- -0.34677 Beta virt. eigenvalues -- -0.03144 0.02678 0.03323 0.03672 0.04206 Beta virt. eigenvalues -- 0.05240 0.05378 0.05584 0.05939 0.06161 Beta virt. eigenvalues -- 0.07683 0.07896 0.07980 0.08712 0.10210 Beta virt. eigenvalues -- 0.10545 0.10980 0.11360 0.11684 0.12062 Beta virt. eigenvalues -- 0.12504 0.12988 0.13277 0.13772 0.14008 Beta virt. eigenvalues -- 0.14186 0.14496 0.14940 0.15016 0.15512 Beta virt. eigenvalues -- 0.16089 0.17246 0.17550 0.17844 0.18220 Beta virt. eigenvalues -- 0.18837 0.19675 0.20151 0.20852 0.21527 Beta virt. eigenvalues -- 0.22022 0.22130 0.22835 0.23190 0.23333 Beta virt. eigenvalues -- 0.23854 0.24291 0.24332 0.24753 0.25301 Beta virt. eigenvalues -- 0.26174 0.26387 0.26903 0.27223 0.27893 Beta virt. eigenvalues -- 0.28364 0.28959 0.29149 0.29913 0.30210 Beta virt. eigenvalues -- 0.30906 0.31382 0.31627 0.32008 0.32483 Beta virt. eigenvalues -- 0.33463 0.33741 0.34088 0.34913 0.35158 Beta virt. eigenvalues -- 0.35183 0.36287 0.36511 0.36917 0.37724 Beta virt. eigenvalues -- 0.38106 0.38166 0.38410 0.38860 0.39497 Beta virt. eigenvalues -- 0.39744 0.40110 0.40661 0.40955 0.41231 Beta virt. eigenvalues -- 0.41568 0.42290 0.42444 0.42842 0.43590 Beta virt. eigenvalues -- 0.43762 0.44559 0.44880 0.45468 0.45912 Beta virt. eigenvalues -- 0.46454 0.47096 0.47645 0.48139 0.48667 Beta virt. eigenvalues -- 0.48873 0.49702 0.49899 0.50180 0.50723 Beta virt. eigenvalues -- 0.51170 0.52213 0.52381 0.52811 0.53102 Beta virt. eigenvalues -- 0.53850 0.54175 0.54389 0.55193 0.55583 Beta virt. eigenvalues -- 0.55902 0.56639 0.56893 0.57222 0.57705 Beta virt. eigenvalues -- 0.59057 0.59706 0.60059 0.60463 0.61117 Beta virt. eigenvalues -- 0.61280 0.62067 0.62476 0.62635 0.63784 Beta virt. eigenvalues -- 0.64121 0.64900 0.65009 0.66026 0.66864 Beta virt. eigenvalues -- 0.67915 0.68595 0.69133 0.70277 0.71324 Beta virt. eigenvalues -- 0.71762 0.72666 0.73575 0.73686 0.73927 Beta virt. eigenvalues -- 0.74750 0.74907 0.75826 0.76313 0.77122 Beta virt. eigenvalues -- 0.77880 0.78095 0.78400 0.79122 0.79681 Beta virt. eigenvalues -- 0.80724 0.81340 0.82048 0.82931 0.83109 Beta virt. eigenvalues -- 0.83726 0.83984 0.84623 0.85364 0.85741 Beta virt. eigenvalues -- 0.86147 0.86259 0.87136 0.87789 0.88050 Beta virt. eigenvalues -- 0.89055 0.89394 0.90267 0.90873 0.91732 Beta virt. eigenvalues -- 0.92451 0.92869 0.93818 0.94096 0.94147 Beta virt. eigenvalues -- 0.94766 0.95756 0.96009 0.96461 0.97918 Beta virt. eigenvalues -- 0.98136 0.98463 0.99114 0.99632 1.00150 Beta virt. eigenvalues -- 1.00739 1.01442 1.01768 1.02433 1.03054 Beta virt. eigenvalues -- 1.03401 1.04494 1.04603 1.05632 1.06805 Beta virt. eigenvalues -- 1.07599 1.08385 1.09209 1.09832 1.10253 Beta virt. eigenvalues -- 1.10770 1.11189 1.12041 1.12938 1.13502 Beta virt. eigenvalues -- 1.14024 1.14632 1.14858 1.15722 1.15946 Beta virt. eigenvalues -- 1.16443 1.18257 1.18509 1.18660 1.19079 Beta virt. eigenvalues -- 1.19964 1.20893 1.21364 1.22543 1.23184 Beta virt. eigenvalues -- 1.23860 1.24592 1.25008 1.25252 1.26994 Beta virt. eigenvalues -- 1.27413 1.28401 1.28606 1.30057 1.30957 Beta virt. eigenvalues -- 1.31180 1.32089 1.32543 1.34369 1.34430 Beta virt. eigenvalues -- 1.35291 1.35565 1.37181 1.37264 1.38631 Beta virt. eigenvalues -- 1.39068 1.39504 1.39974 1.40655 1.42106 Beta virt. eigenvalues -- 1.42386 1.43186 1.44135 1.44392 1.45689 Beta virt. eigenvalues -- 1.45838 1.46277 1.47106 1.47635 1.48292 Beta virt. eigenvalues -- 1.49076 1.49442 1.49961 1.50546 1.52026 Beta virt. eigenvalues -- 1.52607 1.53941 1.54501 1.55130 1.56158 Beta virt. eigenvalues -- 1.56606 1.57488 1.58035 1.59034 1.59261 Beta virt. eigenvalues -- 1.60066 1.60942 1.61371 1.62242 1.62547 Beta virt. eigenvalues -- 1.62922 1.63495 1.64256 1.64396 1.65498 Beta virt. eigenvalues -- 1.65994 1.67013 1.67512 1.68206 1.68517 Beta virt. eigenvalues -- 1.70366 1.70645 1.70798 1.71795 1.72481 Beta virt. eigenvalues -- 1.73662 1.73833 1.74895 1.75477 1.76307 Beta virt. eigenvalues -- 1.77175 1.77858 1.78368 1.78729 1.79644 Beta virt. eigenvalues -- 1.80896 1.81107 1.81818 1.82934 1.83426 Beta virt. eigenvalues -- 1.84266 1.85565 1.85908 1.87145 1.88406 Beta virt. eigenvalues -- 1.89187 1.89631 1.90629 1.91449 1.91731 Beta virt. eigenvalues -- 1.93238 1.93516 1.94563 1.95916 1.96524 Beta virt. eigenvalues -- 1.97410 1.98102 1.99269 1.99843 2.00601 Beta virt. eigenvalues -- 2.01240 2.02353 2.04474 2.04982 2.05726 Beta virt. eigenvalues -- 2.06292 2.06882 2.06936 2.08372 2.08849 Beta virt. eigenvalues -- 2.09890 2.11392 2.12078 2.12731 2.14518 Beta virt. eigenvalues -- 2.14824 2.15466 2.16618 2.17175 2.18001 Beta virt. eigenvalues -- 2.18440 2.19743 2.21563 2.22043 2.23090 Beta virt. eigenvalues -- 2.23290 2.23870 2.24958 2.25460 2.27166 Beta virt. eigenvalues -- 2.27551 2.29117 2.30268 2.30485 2.31955 Beta virt. eigenvalues -- 2.33717 2.34649 2.35974 2.37722 2.38030 Beta virt. eigenvalues -- 2.39883 2.40888 2.42075 2.42905 2.44384 Beta virt. eigenvalues -- 2.45185 2.45901 2.47504 2.48454 2.50475 Beta virt. eigenvalues -- 2.52821 2.53422 2.55290 2.56894 2.58674 Beta virt. eigenvalues -- 2.59502 2.62437 2.63184 2.64009 2.65479 Beta virt. eigenvalues -- 2.68781 2.72242 2.72472 2.73305 2.76445 Beta virt. eigenvalues -- 2.77372 2.80885 2.81208 2.82236 2.86275 Beta virt. eigenvalues -- 2.89440 2.90158 2.92604 2.94433 2.95019 Beta virt. eigenvalues -- 2.97726 2.99171 3.01172 3.04138 3.05520 Beta virt. eigenvalues -- 3.06569 3.09488 3.11481 3.13050 3.14841 Beta virt. eigenvalues -- 3.18624 3.21625 3.23564 3.26063 3.27559 Beta virt. eigenvalues -- 3.28112 3.29090 3.30679 3.32563 3.32989 Beta virt. eigenvalues -- 3.35758 3.36522 3.37110 3.38189 3.40832 Beta virt. eigenvalues -- 3.42831 3.43462 3.44492 3.46079 3.47943 Beta virt. eigenvalues -- 3.49144 3.49558 3.51460 3.51776 3.52741 Beta virt. eigenvalues -- 3.54074 3.54611 3.56530 3.57245 3.59113 Beta virt. eigenvalues -- 3.59967 3.61002 3.61404 3.61935 3.63274 Beta virt. eigenvalues -- 3.64902 3.65438 3.66881 3.67504 3.67812 Beta virt. eigenvalues -- 3.69762 3.70792 3.71175 3.72304 3.73553 Beta virt. eigenvalues -- 3.74250 3.76515 3.77308 3.78347 3.79140 Beta virt. eigenvalues -- 3.80386 3.80978 3.81660 3.82944 3.83812 Beta virt. eigenvalues -- 3.84428 3.85597 3.86364 3.87933 3.88562 Beta virt. eigenvalues -- 3.89000 3.91147 3.91702 3.92212 3.95165 Beta virt. eigenvalues -- 3.95400 3.96120 3.97921 3.98345 3.99958 Beta virt. eigenvalues -- 4.00619 4.01242 4.03665 4.04633 4.06431 Beta virt. eigenvalues -- 4.07599 4.08207 4.08606 4.10523 4.11900 Beta virt. eigenvalues -- 4.13403 4.13735 4.14519 4.15422 4.18940 Beta virt. eigenvalues -- 4.20084 4.20802 4.21648 4.22338 4.23780 Beta virt. eigenvalues -- 4.25810 4.26710 4.28549 4.30246 4.31624 Beta virt. eigenvalues -- 4.33640 4.34392 4.35640 4.36575 4.38899 Beta virt. eigenvalues -- 4.39498 4.41998 4.42237 4.43747 4.44770 Beta virt. eigenvalues -- 4.45223 4.47348 4.49907 4.50577 4.52268 Beta virt. eigenvalues -- 4.53180 4.53796 4.54408 4.56935 4.58869 Beta virt. eigenvalues -- 4.59402 4.60445 4.60879 4.64099 4.65154 Beta virt. eigenvalues -- 4.65439 4.66117 4.66809 4.69820 4.69962 Beta virt. eigenvalues -- 4.71623 4.74887 4.75169 4.76692 4.79101 Beta virt. eigenvalues -- 4.79592 4.81482 4.83294 4.84534 4.84857 Beta virt. eigenvalues -- 4.88080 4.89038 4.90892 4.91389 4.93535 Beta virt. eigenvalues -- 4.94187 4.95472 4.96434 4.98534 4.99460 Beta virt. eigenvalues -- 5.01529 5.03599 5.05208 5.05877 5.07518 Beta virt. eigenvalues -- 5.08722 5.10191 5.11323 5.12583 5.13825 Beta virt. eigenvalues -- 5.15545 5.16074 5.17889 5.19109 5.20937 Beta virt. eigenvalues -- 5.21573 5.23482 5.25448 5.26525 5.27368 Beta virt. eigenvalues -- 5.28844 5.30029 5.32440 5.32898 5.34470 Beta virt. eigenvalues -- 5.35523 5.37719 5.39874 5.40797 5.41815 Beta virt. eigenvalues -- 5.43995 5.45245 5.46172 5.49227 5.51553 Beta virt. eigenvalues -- 5.54331 5.55314 5.57188 5.57972 5.62299 Beta virt. eigenvalues -- 5.63045 5.64869 5.65743 5.68913 5.71344 Beta virt. eigenvalues -- 5.73477 5.79965 5.81772 5.84062 5.87020 Beta virt. eigenvalues -- 5.87148 5.90621 5.91790 5.92682 5.96019 Beta virt. eigenvalues -- 5.96782 5.98037 6.01153 6.03039 6.05916 Beta virt. eigenvalues -- 6.06866 6.12898 6.15753 6.21108 6.23507 Beta virt. eigenvalues -- 6.23946 6.24896 6.33349 6.39312 6.44014 Beta virt. eigenvalues -- 6.47625 6.51175 6.54431 6.57921 6.59614 Beta virt. eigenvalues -- 6.60817 6.63245 6.65042 6.67727 6.68476 Beta virt. eigenvalues -- 6.71998 6.73445 6.75085 6.77878 6.81287 Beta virt. eigenvalues -- 6.82357 6.88462 6.90941 6.96860 6.99010 Beta virt. eigenvalues -- 7.05009 7.05504 7.15903 7.16446 7.18136 Beta virt. eigenvalues -- 7.21910 7.26314 7.28598 7.34150 7.36891 Beta virt. eigenvalues -- 7.45692 7.54351 7.66076 7.75751 7.92591 Beta virt. eigenvalues -- 7.95670 8.27638 8.31619 13.00428 14.60413 Beta virt. eigenvalues -- 16.68063 17.14501 17.29510 17.48759 17.98584 Beta virt. eigenvalues -- 18.30311 19.21198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362525 0.464607 0.019517 0.001561 -0.055127 -0.018149 2 C 0.464607 7.164598 0.478329 0.454699 -0.516698 -0.031441 3 H 0.019517 0.478329 0.352781 0.007340 -0.050620 -0.024200 4 H 0.001561 0.454699 0.007340 0.390824 -0.025221 -0.003643 5 C -0.055127 -0.516698 -0.050620 -0.025221 5.818740 0.127358 6 C -0.018149 -0.031441 -0.024200 -0.003643 0.127358 6.073310 7 H -0.009110 -0.025394 -0.014350 0.000973 -0.114356 0.396124 8 H -0.023005 -0.169532 -0.011686 -0.010656 -0.044820 0.318217 9 C 0.003716 0.041344 0.008113 -0.000376 0.072665 -0.030958 10 H -0.000807 0.002565 0.000454 0.000082 -0.009372 0.017719 11 H 0.001309 0.017621 0.002213 0.000500 -0.028660 -0.151042 12 C 0.003095 -0.010148 -0.000229 0.002289 -0.004833 0.103682 13 H -0.000050 -0.005280 -0.000451 -0.000116 0.007609 0.025302 14 H -0.000031 0.015838 0.001383 0.001235 -0.044415 -0.036552 15 C -0.004795 -0.195766 -0.020634 -0.048702 -0.687106 -0.076723 16 H -0.003152 -0.049982 -0.004829 -0.004127 -0.054580 -0.016198 17 H 0.000978 0.023222 0.002677 -0.002904 -0.053678 -0.038747 18 H -0.000620 -0.044079 -0.007942 -0.013776 -0.126622 0.005501 19 O 0.009665 0.009965 -0.002410 -0.021540 -0.594430 0.053145 20 H 0.000339 -0.003162 -0.002947 0.007849 0.010487 0.015996 21 O 0.000661 0.013161 0.000605 0.000139 -0.025538 -0.045493 22 O 0.000441 0.001179 0.000049 -0.000062 -0.003047 -0.011741 7 8 9 10 11 12 1 H -0.009110 -0.023005 0.003716 -0.000807 0.001309 0.003095 2 C -0.025394 -0.169532 0.041344 0.002565 0.017621 -0.010148 3 H -0.014350 -0.011686 0.008113 0.000454 0.002213 -0.000229 4 H 0.000973 -0.010656 -0.000376 0.000082 0.000500 0.002289 5 C -0.114356 -0.044820 0.072665 -0.009372 -0.028660 -0.004833 6 C 0.396124 0.318217 -0.030958 0.017719 -0.151042 0.103682 7 H 0.746837 -0.112304 -0.161674 -0.012221 -0.054091 0.028418 8 H -0.112304 0.738701 -0.080963 0.004519 -0.034812 -0.040233 9 C -0.161674 -0.080963 5.898814 0.420498 0.502523 -0.143357 10 H -0.012221 0.004519 0.420498 0.424396 -0.014309 -0.052333 11 H -0.054091 -0.034812 0.502523 -0.014309 0.659533 -0.133919 12 C 0.028418 -0.040233 -0.143357 -0.052333 -0.133919 6.043025 13 H 0.001173 0.009812 -0.100833 -0.002323 -0.070471 0.469237 14 H -0.004242 -0.009301 0.049912 0.006272 0.044538 0.156440 15 C 0.029233 0.066145 -0.030865 0.011247 -0.000878 -0.023646 16 H 0.002837 0.012037 -0.000999 -0.001026 -0.001508 0.002305 17 H -0.006249 0.000357 0.003959 -0.007120 0.001427 -0.006891 18 H 0.005107 0.003995 0.001059 0.003776 -0.000508 -0.001467 19 O 0.011868 0.028183 -0.011171 -0.000664 -0.000619 -0.039732 20 H 0.003364 -0.002288 0.001668 0.000195 0.001052 0.003738 21 O 0.011109 -0.051380 0.064804 0.008339 0.015076 0.011137 22 O -0.001716 0.008395 -0.002545 0.000266 -0.005303 -0.122743 13 14 15 16 17 18 1 H -0.000050 -0.000031 -0.004795 -0.003152 0.000978 -0.000620 2 C -0.005280 0.015838 -0.195766 -0.049982 0.023222 -0.044079 3 H -0.000451 0.001383 -0.020634 -0.004829 0.002677 -0.007942 4 H -0.000116 0.001235 -0.048702 -0.004127 -0.002904 -0.013776 5 C 0.007609 -0.044415 -0.687106 -0.054580 -0.053678 -0.126622 6 C 0.025302 -0.036552 -0.076723 -0.016198 -0.038747 0.005501 7 H 0.001173 -0.004242 0.029233 0.002837 -0.006249 0.005107 8 H 0.009812 -0.009301 0.066145 0.012037 0.000357 0.003995 9 C -0.100833 0.049912 -0.030865 -0.000999 0.003959 0.001059 10 H -0.002323 0.006272 0.011247 -0.001026 -0.007120 0.003776 11 H -0.070471 0.044538 -0.000878 -0.001508 0.001427 -0.000508 12 C 0.469237 0.156440 -0.023646 0.002305 -0.006891 -0.001467 13 H 0.571276 -0.136889 -0.000997 0.000689 -0.001707 0.000041 14 H -0.136889 0.522307 -0.005927 -0.001603 -0.000249 -0.001487 15 C -0.000997 -0.005927 6.966823 0.434766 0.362709 0.567162 16 H 0.000689 -0.001603 0.434766 0.349363 -0.000540 0.015008 17 H -0.001707 -0.000249 0.362709 -0.000540 0.392322 -0.017749 18 H 0.000041 -0.001487 0.567162 0.015008 -0.017749 0.419926 19 O -0.000626 0.035032 0.071283 0.003330 0.045304 -0.001219 20 H 0.000411 0.008184 -0.011450 0.001063 -0.009564 0.003974 21 O -0.062237 0.039730 0.004385 -0.000482 0.000086 0.000199 22 O 0.031414 0.031630 0.001564 0.000186 0.000323 -0.000016 19 20 21 22 1 H 0.009665 0.000339 0.000661 0.000441 2 C 0.009965 -0.003162 0.013161 0.001179 3 H -0.002410 -0.002947 0.000605 0.000049 4 H -0.021540 0.007849 0.000139 -0.000062 5 C -0.594430 0.010487 -0.025538 -0.003047 6 C 0.053145 0.015996 -0.045493 -0.011741 7 H 0.011868 0.003364 0.011109 -0.001716 8 H 0.028183 -0.002288 -0.051380 0.008395 9 C -0.011171 0.001668 0.064804 -0.002545 10 H -0.000664 0.000195 0.008339 0.000266 11 H -0.000619 0.001052 0.015076 -0.005303 12 C -0.039732 0.003738 0.011137 -0.122743 13 H -0.000626 0.000411 -0.062237 0.031414 14 H 0.035032 0.008184 0.039730 0.031630 15 C 0.071283 -0.011450 0.004385 0.001564 16 H 0.003330 0.001063 -0.000482 0.000186 17 H 0.045304 -0.009564 0.000086 0.000323 18 H -0.001219 0.003974 0.000199 -0.000016 19 O 9.179869 0.079396 -0.006165 -0.003797 20 H 0.079396 0.772975 0.010086 0.002657 21 O -0.006165 0.010086 8.415605 -0.248598 22 O -0.003797 0.002657 -0.248598 8.704487 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000223 -0.000506 -0.000103 0.000142 0.000630 0.000282 2 C -0.000506 -0.003373 -0.000548 0.001393 0.008275 0.009970 3 H -0.000103 -0.000548 0.000409 0.000193 0.002353 0.000070 4 H 0.000142 0.001393 0.000193 -0.000591 -0.001747 -0.000585 5 C 0.000630 0.008275 0.002353 -0.001747 -0.012418 -0.021643 6 C 0.000282 0.009970 0.000070 -0.000585 -0.021643 -0.016402 7 H -0.001134 -0.000707 0.001278 -0.000482 0.014031 -0.003380 8 H 0.000948 -0.001799 -0.001055 0.000211 -0.008817 -0.009711 9 C -0.000178 -0.004370 -0.000669 0.000368 0.012194 0.012408 10 H -0.000056 -0.000829 -0.000071 0.000021 0.002575 0.000880 11 H 0.000008 -0.000886 -0.000076 -0.000049 -0.002893 0.011320 12 C 0.000206 0.001282 0.000022 -0.000007 -0.001723 -0.002499 13 H 0.000033 0.000682 0.000013 0.000060 0.001533 -0.004229 14 H -0.000146 -0.001542 -0.000081 -0.000101 -0.002083 0.011327 15 C -0.000034 -0.004394 -0.000987 0.000613 0.006621 0.006563 16 H 0.000119 0.001235 -0.000192 0.000197 -0.004281 -0.001486 17 H 0.000088 0.000273 0.000015 0.000060 -0.000366 -0.001074 18 H -0.000134 -0.001549 -0.000210 0.000021 0.002757 0.001639 19 O 0.000145 -0.000825 -0.000284 0.000190 0.001341 -0.000539 20 H -0.000341 -0.000623 0.000017 0.000071 0.000892 0.002459 21 O -0.000283 -0.000883 -0.000053 0.000059 0.005170 0.002853 22 O -0.000035 -0.000696 -0.000026 -0.000062 -0.000410 0.002155 7 8 9 10 11 12 1 H -0.001134 0.000948 -0.000178 -0.000056 0.000008 0.000206 2 C -0.000707 -0.001799 -0.004370 -0.000829 -0.000886 0.001282 3 H 0.001278 -0.001055 -0.000669 -0.000071 -0.000076 0.000022 4 H -0.000482 0.000211 0.000368 0.000021 -0.000049 -0.000007 5 C 0.014031 -0.008817 0.012194 0.002575 -0.002893 -0.001723 6 C -0.003380 -0.009711 0.012408 0.000880 0.011320 -0.002499 7 H 0.035990 -0.025286 0.000149 0.001510 -0.014933 0.003543 8 H -0.025286 0.039004 -0.007224 0.000159 0.009631 -0.003043 9 C 0.000149 -0.007224 0.031675 -0.001290 -0.003594 -0.017426 10 H 0.001510 0.000159 -0.001290 0.002013 0.001825 -0.004754 11 H -0.014933 0.009631 -0.003594 0.001825 0.022196 -0.021728 12 C 0.003543 -0.003043 -0.017426 -0.004754 -0.021728 0.005161 13 H 0.001861 -0.003271 -0.023146 -0.003945 -0.008798 0.023152 14 H -0.000011 0.003943 -0.002433 0.000087 0.003211 -0.005577 15 C -0.006521 0.005173 -0.003074 0.000078 0.000985 -0.000767 16 H -0.002806 0.000925 0.002616 -0.000457 0.000504 0.000323 17 H -0.002888 0.001564 0.001199 0.000107 0.001236 -0.000207 18 H 0.000347 0.000010 -0.001102 -0.000065 -0.000004 -0.000083 19 O -0.001991 0.002385 0.000236 -0.000107 0.000337 0.000043 20 H 0.000776 -0.001028 -0.001157 -0.000031 -0.000093 0.000551 21 O 0.001304 -0.009393 0.020788 0.001505 0.003565 0.003804 22 O -0.000241 0.002983 -0.008719 -0.000548 -0.000958 -0.007583 13 14 15 16 17 18 1 H 0.000033 -0.000146 -0.000034 0.000119 0.000088 -0.000134 2 C 0.000682 -0.001542 -0.004394 0.001235 0.000273 -0.001549 3 H 0.000013 -0.000081 -0.000987 -0.000192 0.000015 -0.000210 4 H 0.000060 -0.000101 0.000613 0.000197 0.000060 0.000021 5 C 0.001533 -0.002083 0.006621 -0.004281 -0.000366 0.002757 6 C -0.004229 0.011327 0.006563 -0.001486 -0.001074 0.001639 7 H 0.001861 -0.000011 -0.006521 -0.002806 -0.002888 0.000347 8 H -0.003271 0.003943 0.005173 0.000925 0.001564 0.000010 9 C -0.023146 -0.002433 -0.003074 0.002616 0.001199 -0.001102 10 H -0.003945 0.000087 0.000078 -0.000457 0.000107 -0.000065 11 H -0.008798 0.003211 0.000985 0.000504 0.001236 -0.000004 12 C 0.023152 -0.005577 -0.000767 0.000323 -0.000207 -0.000083 13 H 0.063606 -0.024272 -0.000310 0.000013 -0.001257 -0.000050 14 H -0.024272 0.034673 -0.000254 -0.000191 0.001620 0.000157 15 C -0.000310 -0.000254 -0.001214 0.000952 -0.000899 -0.001053 16 H 0.000013 -0.000191 0.000952 0.001928 0.000812 -0.000340 17 H -0.001257 0.001620 -0.000899 0.000812 0.001189 -0.000658 18 H -0.000050 0.000157 -0.001053 -0.000340 -0.000658 0.000431 19 O -0.000341 -0.000517 -0.000543 0.000368 0.000003 -0.000244 20 H 0.000096 -0.000323 -0.000371 -0.000082 -0.000090 0.000084 21 O -0.022296 -0.015526 -0.001218 -0.000099 -0.000667 -0.000016 22 O 0.012670 0.010364 0.000164 0.000012 0.000280 0.000015 19 20 21 22 1 H 0.000145 -0.000341 -0.000283 -0.000035 2 C -0.000825 -0.000623 -0.000883 -0.000696 3 H -0.000284 0.000017 -0.000053 -0.000026 4 H 0.000190 0.000071 0.000059 -0.000062 5 C 0.001341 0.000892 0.005170 -0.000410 6 C -0.000539 0.002459 0.002853 0.002155 7 H -0.001991 0.000776 0.001304 -0.000241 8 H 0.002385 -0.001028 -0.009393 0.002983 9 C 0.000236 -0.001157 0.020788 -0.008719 10 H -0.000107 -0.000031 0.001505 -0.000548 11 H 0.000337 -0.000093 0.003565 -0.000958 12 C 0.000043 0.000551 0.003804 -0.007583 13 H -0.000341 0.000096 -0.022296 0.012670 14 H -0.000517 -0.000323 -0.015526 0.010364 15 C -0.000543 -0.000371 -0.001218 0.000164 16 H 0.000368 -0.000082 -0.000099 0.000012 17 H 0.000003 -0.000090 -0.000667 0.000280 18 H -0.000244 0.000084 -0.000016 0.000015 19 O -0.000320 -0.000402 0.000444 0.000457 20 H -0.000402 0.001243 -0.000347 -0.000550 21 O 0.000444 -0.000347 0.444199 -0.151427 22 O 0.000457 -0.000550 -0.151427 0.858210 Mulliken charges and spin densities: 1 2 1 H 0.246431 -0.000127 2 C -1.635648 -0.000420 3 H 0.266838 0.000015 4 H 0.263632 -0.000026 5 C 2.402266 0.001990 6 C -0.651465 0.000378 7 H 0.278665 0.000409 8 H 0.400621 -0.003691 9 C -0.505334 0.007254 10 H 0.199847 -0.001394 11 H 0.250328 0.000806 12 C -0.243833 -0.027310 13 H 0.265017 0.011802 14 H 0.328196 0.012325 15 C -1.407828 -0.000492 16 H 0.317442 0.000068 17 H 0.312034 0.000338 18 H 0.189733 -0.000046 19 O -0.844668 -0.000164 20 H 0.105978 0.000751 21 O -0.155228 0.281482 22 O -0.383022 0.716053 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.858747 -0.000558 5 C 2.402266 0.001990 6 C 0.027820 -0.002904 9 C -0.055159 0.006666 12 C 0.349379 -0.003183 15 C -0.588619 -0.000132 19 O -0.738690 0.000586 21 O -0.155228 0.281482 22 O -0.383022 0.716053 Electronic spatial extent (au): = 1546.0948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5520 Y= 2.0541 Z= 0.9754 Tot= 3.4181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2429 YY= -53.5504 ZZ= -57.6571 XY= -4.3640 XZ= 1.9869 YZ= -1.8757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0928 YY= 4.5997 ZZ= 0.4930 XY= -4.3640 XZ= 1.9869 YZ= -1.8757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9800 YYY= -11.0181 ZZZ= -0.2219 XYY= -5.4263 XXY= 14.2890 XXZ= -1.8590 XZZ= -5.8881 YZZ= 1.1310 YYZ= 1.4585 XYZ= -0.2618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1432.4763 YYYY= -355.9695 ZZZZ= -267.5506 XXXY= -39.2308 XXXZ= -6.0968 YYYX= 5.2211 YYYZ= 2.3533 ZZZX= -3.5677 ZZZY= 1.2643 XXYY= -291.8944 XXZZ= -270.4351 YYZZ= -105.8901 XXYZ= 5.1496 YYXZ= 3.7488 ZZXY= 3.7749 N-N= 4.936870023859D+02 E-N=-2.067366808278D+03 KE= 4.590193201062D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00068 0.00024 0.00023 2 C(13) 0.00001 0.00930 0.00332 0.00310 3 H(1) 0.00000 0.00920 0.00328 0.00307 4 H(1) 0.00000 -0.00175 -0.00062 -0.00058 5 C(13) 0.00000 -0.00535 -0.00191 -0.00178 6 C(13) -0.00010 -0.10753 -0.03837 -0.03587 7 H(1) 0.00005 0.21590 0.07704 0.07201 8 H(1) 0.00013 0.58448 0.20856 0.19496 9 C(13) -0.00099 -1.10877 -0.39564 -0.36985 10 H(1) -0.00040 -1.77307 -0.63267 -0.59143 11 H(1) -0.00010 -0.45124 -0.16102 -0.15052 12 C(13) -0.00998 -11.22423 -4.00508 -3.74400 13 H(1) 0.00500 22.33091 7.96823 7.44879 14 H(1) 0.00467 20.85281 7.44080 6.95575 15 C(13) -0.00002 -0.02238 -0.00799 -0.00747 16 H(1) 0.00000 0.00119 0.00043 0.00040 17 H(1) 0.00001 0.02357 0.00841 0.00786 18 H(1) 0.00000 -0.01960 -0.00699 -0.00654 19 O(17) 0.00036 -0.22078 -0.07878 -0.07365 20 H(1) 0.00001 0.03076 0.01098 0.01026 21 O(17) 0.03982 -24.13786 -8.61299 -8.05152 22 O(17) 0.03842 -23.28869 -8.30998 -7.76827 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001664 -0.000879 -0.000785 2 Atom 0.001731 -0.000884 -0.000847 3 Atom 0.001138 -0.000604 -0.000534 4 Atom 0.001230 -0.000597 -0.000633 5 Atom 0.003378 -0.001710 -0.001669 6 Atom 0.004517 -0.001900 -0.002617 7 Atom 0.001750 -0.000784 -0.000966 8 Atom 0.005422 -0.003982 -0.001440 9 Atom 0.002270 0.002113 -0.004383 10 Atom 0.000881 0.001473 -0.002354 11 Atom -0.000564 0.003619 -0.003055 12 Atom -0.000831 0.004222 -0.003391 13 Atom -0.007920 0.011931 -0.004011 14 Atom 0.003493 -0.005059 0.001566 15 Atom 0.001536 -0.000758 -0.000778 16 Atom 0.001013 -0.000368 -0.000646 17 Atom 0.001363 -0.000619 -0.000745 18 Atom 0.001107 -0.000611 -0.000496 19 Atom 0.004201 -0.002651 -0.001550 20 Atom 0.005471 -0.002186 -0.003286 21 Atom 0.303051 0.337689 -0.640740 22 Atom 0.581268 0.605727 -1.186996 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000549 0.000773 -0.000144 2 Atom -0.000134 0.000348 -0.000003 3 Atom 0.000119 0.000376 0.000032 4 Atom -0.000250 0.000012 0.000007 5 Atom 0.000589 -0.000143 0.000060 6 Atom 0.003278 0.001506 0.000510 7 Atom 0.001507 0.001243 0.000627 8 Atom 0.001221 0.005210 0.000674 9 Atom 0.006046 -0.000422 0.000317 10 Atom 0.003328 -0.000502 -0.000406 11 Atom 0.005101 0.002107 0.003025 12 Atom 0.012585 -0.004889 -0.007669 13 Atom 0.005591 -0.001278 -0.009425 14 Atom 0.008199 -0.010406 -0.006455 15 Atom 0.000736 -0.000479 -0.000215 16 Atom 0.000711 -0.000165 -0.000065 17 Atom 0.001183 -0.000993 -0.000482 18 Atom 0.000301 -0.000525 -0.000085 19 Atom -0.001214 -0.001518 -0.000202 20 Atom -0.003104 -0.001009 0.000543 21 Atom -1.116574 -0.468530 0.406915 22 Atom -2.123740 -0.828321 0.813540 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.542 -0.193 -0.181 -0.3318 -0.4585 0.8244 1 H(1) Bbb -0.0010 -0.525 -0.187 -0.175 0.0349 0.8674 0.4964 Bcc 0.0020 1.067 0.381 0.356 0.9427 -0.1935 0.2718 Baa -0.0009 -0.122 -0.043 -0.041 -0.1307 -0.6690 0.7317 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.0510 0.7416 0.6689 Bcc 0.0018 0.239 0.085 0.080 0.9901 -0.0501 0.1310 Baa -0.0006 -0.331 -0.118 -0.110 -0.1182 -0.6440 0.7558 3 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 -0.1854 0.7621 0.6203 Bcc 0.0012 0.655 0.234 0.218 0.9755 0.0668 0.2095 Baa -0.0006 -0.342 -0.122 -0.114 -0.0919 -0.6514 0.7531 4 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 0.0962 0.7470 0.6579 Bcc 0.0013 0.674 0.241 0.225 0.9911 -0.1329 0.0060 Baa -0.0018 -0.244 -0.087 -0.081 -0.1123 0.8781 -0.4651 5 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 -0.0294 0.4649 0.8849 Bcc 0.0034 0.463 0.165 0.154 0.9932 0.1130 -0.0263 Baa -0.0033 -0.444 -0.158 -0.148 -0.4153 0.8712 0.2618 6 C(13) Bbb -0.0029 -0.385 -0.138 -0.129 -0.0552 -0.3114 0.9487 Bcc 0.0062 0.829 0.296 0.277 0.9080 0.3795 0.1774 Baa -0.0015 -0.809 -0.289 -0.270 -0.1613 0.8121 -0.5607 7 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 -0.4969 0.4241 0.7571 Bcc 0.0029 1.572 0.561 0.525 0.8527 0.4008 0.3351 Baa -0.0042 -2.267 -0.809 -0.756 -0.4577 -0.1285 0.8798 8 H(1) Bbb -0.0041 -2.208 -0.788 -0.736 -0.1591 0.9854 0.0611 Bcc 0.0084 4.475 1.597 1.493 0.8747 0.1120 0.4715 Baa -0.0047 -0.631 -0.225 -0.211 0.3716 -0.3691 0.8519 9 C(13) Bbb -0.0035 -0.474 -0.169 -0.158 -0.5960 0.6087 0.5237 Bcc 0.0082 1.106 0.394 0.369 0.7119 0.7023 -0.0062 Baa -0.0024 -1.305 -0.466 -0.435 0.2960 -0.1536 0.9428 10 H(1) Bbb -0.0021 -1.137 -0.406 -0.379 0.6777 -0.6618 -0.3206 Bcc 0.0046 2.442 0.871 0.815 0.6732 0.7338 -0.0918 Baa -0.0043 -2.279 -0.813 -0.760 -0.3442 -0.1338 0.9293 11 H(1) Bbb -0.0040 -2.120 -0.756 -0.707 0.7744 -0.6002 0.2004 Bcc 0.0082 4.398 1.569 1.467 0.5310 0.7886 0.3101 Baa -0.0114 -1.527 -0.545 -0.509 0.7051 -0.6752 -0.2166 12 C(13) Bbb -0.0069 -0.928 -0.331 -0.310 0.4165 0.1471 0.8972 Bcc 0.0183 2.455 0.876 0.819 0.5739 0.7228 -0.3849 Baa -0.0100 -5.335 -1.904 -1.779 0.7925 -0.3999 -0.4604 13 H(1) Bbb -0.0075 -4.025 -1.436 -1.343 0.5705 0.2193 0.7915 Bcc 0.0175 9.360 3.340 3.122 0.2156 0.8899 -0.4019 Baa -0.0100 -5.354 -1.910 -1.786 -0.4977 0.8666 0.0358 14 H(1) Bbb -0.0077 -4.110 -1.466 -1.371 0.5381 0.2761 0.7964 Bcc 0.0177 9.464 3.377 3.157 0.6803 0.4156 -0.6037 Baa -0.0010 -0.136 -0.048 -0.045 -0.1645 0.8708 0.4633 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.2990 -0.4036 0.8647 Bcc 0.0019 0.249 0.089 0.083 0.9400 0.2807 -0.1940 Baa -0.0007 -0.358 -0.128 -0.119 -0.3832 0.8003 -0.4612 16 H(1) Bbb -0.0007 -0.352 -0.126 -0.117 -0.1072 0.4574 0.8828 Bcc 0.0013 0.710 0.253 0.237 0.9174 0.3877 -0.0895 Baa -0.0012 -0.629 -0.224 -0.210 -0.2569 0.8826 0.3937 17 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 0.4569 -0.2480 0.8542 Bcc 0.0023 1.234 0.440 0.412 0.8516 0.3993 -0.3396 Baa -0.0007 -0.355 -0.127 -0.118 -0.2559 0.9031 -0.3447 18 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 0.1993 0.3982 0.8954 Bcc 0.0013 0.702 0.250 0.234 0.9459 0.1604 -0.2819 Baa -0.0030 0.220 0.078 0.073 0.2268 0.9068 0.3554 19 O(17) Bbb -0.0017 0.124 0.044 0.041 0.1520 -0.3934 0.9067 Bcc 0.0048 -0.344 -0.123 -0.115 0.9620 -0.1516 -0.2270 Baa -0.0035 -1.886 -0.673 -0.629 -0.1050 -0.5697 0.8151 20 H(1) Bbb -0.0032 -1.689 -0.603 -0.563 0.3363 0.7510 0.5682 Bcc 0.0067 3.575 1.276 1.192 0.9359 -0.3338 -0.1127 Baa -0.8509 61.571 21.970 20.538 0.6024 0.3148 0.7335 21 O(17) Bbb -0.7565 54.740 19.533 18.259 0.4176 0.6588 -0.6258 Bcc 1.6074 -116.311 -41.503 -38.797 -0.6802 0.6833 0.2654 Baa -1.5362 111.156 39.663 37.078 0.7236 0.5692 0.3905 22 O(17) Bbb -1.5002 108.556 38.735 36.210 -0.1159 -0.4575 0.8816 Bcc 3.0364 -219.712 -78.399 -73.288 -0.6804 0.6832 0.2651 --------------------------------------------------------------------------------- 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 -0.000732571 0.002225637 0.002196897 2 6 0.001186033 0.000964300 0.000666607 3 1 0.002124526 -0.001452347 0.001880293 4 1 0.002087519 0.001769668 -0.001570453 5 6 0.002771196 -0.002857291 0.002756086 6 6 -0.000028470 0.000133731 0.001009643 7 1 0.001520812 -0.001853889 0.002269403 8 1 -0.001297831 0.001753001 0.002241587 9 6 -0.000187328 -0.000919728 0.000722544 10 1 0.000873301 -0.002690353 -0.001657738 11 1 -0.001530787 -0.001945899 0.002526535 12 6 0.002323433 -0.004394298 -0.004185649 13 1 -0.002617700 -0.001684898 -0.001045629 14 1 0.000428336 0.001702501 -0.002259784 15 6 0.000792089 -0.001005013 -0.001483718 16 1 0.001765585 -0.002319773 0.000974625 17 1 -0.001332904 -0.001534535 -0.002037068 18 1 0.002039556 0.001167963 -0.002075323 19 8 -0.001230583 -0.000599825 -0.009162975 20 1 -0.003398663 0.006871878 0.004056963 21 8 0.009686711 -0.004883775 0.013087355 22 8 -0.015242261 0.011552946 -0.008910202 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242261 RMS 0.004065477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021047791 RMS 0.003168465 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 0.00230 0.00273 0.00351 0.00458 Eigenvalues --- 0.00798 0.01100 0.02921 0.03156 0.04320 Eigenvalues --- 0.04622 0.04718 0.05327 0.05451 0.05464 Eigenvalues --- 0.05494 0.05561 0.05655 0.05840 0.06534 Eigenvalues --- 0.08988 0.09208 0.11311 0.12661 0.12827 Eigenvalues --- 0.13512 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16660 Eigenvalues --- 0.21964 0.22000 0.22025 0.25000 0.27835 Eigenvalues --- 0.28467 0.28760 0.29297 0.30056 0.33895 Eigenvalues --- 0.33945 0.33996 0.34003 0.34051 0.34200 Eigenvalues --- 0.34251 0.34337 0.34344 0.34366 0.34421 Eigenvalues --- 0.34755 0.36028 0.38942 0.53883 0.61223 RFO step: Lambda=-2.91370139D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05652112 RMS(Int)= 0.00049973 Iteration 2 RMS(Cart)= 0.00087935 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07324 -0.00315 0.00000 -0.00918 -0.00918 2.06406 R2 2.06994 -0.00312 0.00000 -0.00905 -0.00905 2.06089 R3 2.06765 -0.00312 0.00000 -0.00900 -0.00900 2.05865 R4 2.90506 -0.00664 0.00000 -0.02284 -0.02284 2.88222 R5 2.92501 -0.00766 0.00000 -0.02725 -0.02725 2.89776 R6 2.89388 -0.00671 0.00000 -0.02268 -0.02268 2.87121 R7 2.73017 -0.00931 0.00000 -0.02374 -0.02374 2.70644 R8 2.07423 -0.00328 0.00000 -0.00957 -0.00957 2.06466 R9 2.07508 -0.00307 0.00000 -0.00898 -0.00898 2.06610 R10 2.91128 -0.00708 0.00000 -0.02463 -0.02463 2.88665 R11 2.07243 -0.00323 0.00000 -0.00941 -0.00941 2.06303 R12 2.07337 -0.00352 0.00000 -0.01027 -0.01027 2.06310 R13 2.87853 -0.00666 0.00000 -0.02193 -0.02193 2.85659 R14 2.06754 -0.00325 0.00000 -0.00938 -0.00938 2.05816 R15 2.06074 -0.00278 0.00000 -0.00792 -0.00792 2.05282 R16 2.77337 -0.00942 0.00000 -0.02593 -0.02593 2.74744 R17 2.06909 -0.00302 0.00000 -0.00873 -0.00873 2.06036 R18 2.06626 -0.00277 0.00000 -0.00799 -0.00799 2.05826 R19 2.06717 -0.00311 0.00000 -0.00896 -0.00896 2.05821 R20 1.82839 -0.00860 0.00000 -0.01587 -0.01587 1.81251 R21 2.49985 -0.02105 0.00000 -0.03422 -0.03422 2.46564 A1 1.87954 0.00067 0.00000 0.00377 0.00376 1.88329 A2 1.89013 0.00058 0.00000 0.00382 0.00381 1.89394 A3 1.93560 -0.00066 0.00000 -0.00412 -0.00413 1.93147 A4 1.89364 0.00058 0.00000 0.00368 0.00368 1.89732 A5 1.94372 -0.00068 0.00000 -0.00431 -0.00432 1.93940 A6 1.91964 -0.00041 0.00000 -0.00234 -0.00235 1.91730 A7 1.90714 -0.00006 0.00000 -0.00215 -0.00215 1.90499 A8 1.92436 0.00047 0.00000 0.00294 0.00292 1.92728 A9 1.90482 -0.00006 0.00000 0.00263 0.00262 1.90743 A10 1.96566 -0.00070 0.00000 -0.00672 -0.00671 1.95895 A11 1.93021 0.00013 0.00000 0.00020 0.00021 1.93042 A12 1.82997 0.00025 0.00000 0.00360 0.00359 1.83356 A13 1.87957 0.00096 0.00000 0.00416 0.00417 1.88374 A14 1.88684 0.00044 0.00000 -0.00244 -0.00245 1.88438 A15 2.06262 -0.00310 0.00000 -0.01596 -0.01598 2.04664 A16 1.84580 -0.00022 0.00000 0.00668 0.00665 1.85246 A17 1.87659 0.00088 0.00000 0.00477 0.00477 1.88135 A18 1.90087 0.00129 0.00000 0.00520 0.00512 1.90599 A19 1.92857 0.00065 0.00000 -0.00016 -0.00021 1.92836 A20 1.88731 0.00064 0.00000 0.00327 0.00329 1.89060 A21 2.03372 -0.00267 0.00000 -0.01395 -0.01398 2.01974 A22 1.84768 -0.00015 0.00000 0.00638 0.00637 1.85405 A23 1.86674 0.00072 0.00000 0.00010 0.00005 1.86679 A24 1.89092 0.00102 0.00000 0.00632 0.00633 1.89725 A25 1.95063 0.00000 0.00000 -0.00015 -0.00014 1.95049 A26 1.97361 -0.00053 0.00000 -0.00634 -0.00635 1.96726 A27 1.87649 -0.00096 0.00000 -0.00440 -0.00441 1.87209 A28 1.92806 0.00024 0.00000 0.00260 0.00259 1.93064 A29 1.86203 0.00073 0.00000 0.00687 0.00687 1.86890 A30 1.86675 0.00059 0.00000 0.00212 0.00209 1.86884 A31 1.93387 -0.00058 0.00000 -0.00381 -0.00382 1.93005 A32 1.94267 -0.00090 0.00000 -0.00588 -0.00589 1.93678 A33 1.91756 -0.00027 0.00000 -0.00100 -0.00100 1.91656 A34 1.89526 0.00065 0.00000 0.00284 0.00283 1.89808 A35 1.89410 0.00052 0.00000 0.00392 0.00392 1.89802 A36 1.87885 0.00065 0.00000 0.00444 0.00443 1.88329 A37 1.90177 -0.00193 0.00000 -0.01187 -0.01187 1.88990 A38 1.95238 -0.00367 0.00000 -0.01450 -0.01450 1.93788 D1 0.98375 0.00021 0.00000 0.00341 0.00342 0.98716 D2 -3.13012 -0.00040 0.00000 -0.00455 -0.00455 -3.13467 D3 -1.12891 0.00012 0.00000 0.00288 0.00288 -1.12604 D4 -1.10913 0.00026 0.00000 0.00429 0.00429 -1.10484 D5 1.06019 -0.00035 0.00000 -0.00368 -0.00368 1.05651 D6 3.06140 0.00017 0.00000 0.00375 0.00375 3.06515 D7 3.07409 0.00024 0.00000 0.00403 0.00403 3.07812 D8 -1.03977 -0.00036 0.00000 -0.00394 -0.00394 -1.04371 D9 0.96143 0.00016 0.00000 0.00349 0.00349 0.96492 D10 0.96039 0.00011 0.00000 -0.02625 -0.02624 0.93415 D11 -1.02650 -0.00033 0.00000 -0.03488 -0.03485 -1.06135 D12 3.08904 -0.00012 0.00000 -0.02774 -0.02776 3.06128 D13 -1.18451 0.00003 0.00000 -0.02386 -0.02387 -1.20837 D14 3.11179 -0.00041 0.00000 -0.03249 -0.03247 3.07931 D15 0.94414 -0.00020 0.00000 -0.02535 -0.02538 0.91876 D16 3.05754 0.00008 0.00000 -0.02425 -0.02425 3.03328 D17 1.07065 -0.00036 0.00000 -0.03288 -0.03286 1.03779 D18 -1.09700 -0.00015 0.00000 -0.02574 -0.02577 -1.12277 D19 -1.14174 0.00004 0.00000 -0.00370 -0.00369 -1.14543 D20 3.03055 0.00022 0.00000 -0.00073 -0.00073 3.02982 D21 0.95111 0.00015 0.00000 -0.00189 -0.00189 0.94922 D22 0.99350 -0.00018 0.00000 -0.00904 -0.00904 0.98446 D23 -1.11741 -0.00001 0.00000 -0.00607 -0.00607 -1.12348 D24 3.08634 -0.00008 0.00000 -0.00724 -0.00724 3.07910 D25 3.09334 -0.00026 0.00000 -0.01021 -0.01021 3.08314 D26 0.98244 -0.00008 0.00000 -0.00724 -0.00724 0.97520 D27 -1.09700 -0.00015 0.00000 -0.00840 -0.00841 -1.10540 D28 0.99241 0.00001 0.00000 0.01432 0.01432 1.00673 D29 -1.10613 0.00004 0.00000 0.01518 0.01518 -1.09095 D30 3.05382 0.00066 0.00000 0.02095 0.02095 3.07477 D31 -0.99937 0.00002 0.00000 -0.03004 -0.03005 -1.02942 D32 -3.01416 -0.00052 0.00000 -0.03945 -0.03946 -3.05362 D33 1.13544 -0.00050 0.00000 -0.04061 -0.04061 1.09483 D34 1.13079 -0.00017 0.00000 -0.03182 -0.03184 1.09895 D35 -0.88400 -0.00070 0.00000 -0.04123 -0.04125 -0.92524 D36 -3.01759 -0.00068 0.00000 -0.04239 -0.04240 -3.05998 D37 3.12313 0.00067 0.00000 -0.01894 -0.01893 3.10420 D38 1.10834 0.00014 0.00000 -0.02835 -0.02834 1.08001 D39 -1.02525 0.00016 0.00000 -0.02951 -0.02949 -1.05473 D40 3.09248 0.00011 0.00000 -0.00733 -0.00734 3.08514 D41 -1.00189 0.00001 0.00000 -0.00897 -0.00899 -1.01089 D42 1.05470 -0.00019 0.00000 -0.01290 -0.01290 1.04180 D43 -1.02389 -0.00034 0.00000 -0.01732 -0.01732 -1.04121 D44 1.16492 -0.00043 0.00000 -0.01896 -0.01897 1.14595 D45 -3.06167 -0.00063 0.00000 -0.02289 -0.02288 -3.08455 D46 0.96079 0.00033 0.00000 -0.00685 -0.00684 0.95394 D47 -3.13359 0.00024 0.00000 -0.00850 -0.00850 3.14110 D48 -1.07699 0.00003 0.00000 -0.01242 -0.01241 -1.08940 D49 -3.12426 0.00035 0.00000 0.01329 0.01329 -3.11097 D50 1.06398 0.00046 0.00000 0.01209 0.01211 1.07608 D51 -0.99960 -0.00048 0.00000 0.00452 0.00451 -0.99509 Item Value Threshold Converged? Maximum Force 0.021048 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.234617 0.001800 NO RMS Displacement 0.056461 0.001200 NO Predicted change in Energy=-1.499535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101618 -1.618032 -1.467288 2 6 0 -2.539969 -0.915414 -0.755111 3 1 0 -3.167914 -0.220133 -1.313346 4 1 0 -3.167610 -1.472928 -0.060838 5 6 0 -1.448932 -0.175871 0.012331 6 6 0 -0.521644 0.528657 -0.985257 7 1 0 -1.140103 1.145576 -1.641480 8 1 0 -0.069902 -0.235536 -1.623465 9 6 0 0.579184 1.417695 -0.409755 10 1 0 0.147771 2.212612 0.201647 11 1 0 1.088925 1.912778 -1.238587 12 6 0 1.610541 0.715490 0.443638 13 1 0 2.393773 1.396946 0.772833 14 1 0 1.171375 0.198888 1.292354 15 6 0 -2.064584 0.792679 1.008017 16 1 0 -2.601995 1.586441 0.488522 17 1 0 -1.298882 1.242749 1.638465 18 1 0 -2.762340 0.262954 1.655155 19 8 0 -0.713956 -1.111646 0.809381 20 1 0 -0.352990 -1.783770 0.228087 21 8 0 2.244716 -0.293677 -0.388936 22 8 0 3.127970 -0.973152 0.289718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092255 0.000000 3 H 1.764882 1.090577 0.000000 4 H 1.770732 1.089390 1.771516 0.000000 5 C 2.166818 1.525205 2.171240 2.154429 0.000000 6 C 2.708680 2.492377 2.769671 3.444130 1.533429 7 H 2.931276 2.644419 2.466749 3.669573 2.139319 8 H 2.462429 2.705088 3.113534 3.683577 2.140354 9 C 4.185775 3.910470 4.188043 4.745093 2.613592 10 H 4.745411 4.233659 4.382604 4.964257 2.879262 11 H 4.764293 4.626152 4.761888 5.564907 3.516812 12 C 4.783000 4.617746 5.176488 5.279621 3.215731 13 H 5.858052 5.658924 6.156253 6.313491 4.221196 14 H 4.650732 4.382677 5.078847 4.842819 2.940223 15 C 3.455436 2.500438 2.762581 2.737169 1.519377 16 H 3.787376 2.794592 2.613562 3.159344 2.159179 17 H 4.298157 3.453573 3.787677 3.708730 2.163171 18 H 3.704634 2.692096 3.034776 2.474301 2.148599 19 O 2.713900 2.412564 3.364919 2.628350 1.432185 20 H 2.441201 2.550215 3.569982 2.846434 1.957799 21 O 4.669837 4.838786 5.491495 5.549014 3.717248 22 O 5.554416 5.763725 6.540261 6.325108 4.654099 6 7 8 9 10 6 C 0.000000 7 H 1.092569 0.000000 8 H 1.093331 1.747320 0.000000 9 C 1.527551 2.132403 2.151180 0.000000 10 H 2.166231 2.488835 3.061347 1.091706 0.000000 11 H 2.138667 2.391545 2.471086 1.091744 1.746409 12 C 2.573492 3.478324 2.828649 1.511645 2.107043 13 H 3.513469 4.287234 3.804857 2.166029 2.456845 14 H 2.857022 3.853120 3.198671 2.175628 2.508484 15 C 2.534465 2.828256 3.458422 3.064349 2.749720 16 H 2.760215 2.620763 3.767172 3.309876 2.834714 17 H 2.828063 3.285223 3.786279 2.784411 2.257850 18 H 3.473196 3.778687 4.271659 4.094272 3.792440 19 O 2.438915 3.359073 2.664792 3.091289 3.487492 20 H 2.616862 3.563130 2.430105 3.394874 4.027720 21 O 2.946962 3.885527 2.623909 2.388143 3.320761 22 O 4.147370 5.141496 3.798780 3.563948 4.363305 11 12 13 14 15 11 H 0.000000 12 C 2.129663 0.000000 13 H 2.452453 1.089130 0.000000 14 H 3.057758 1.086307 1.788715 0.000000 15 C 4.030691 3.719009 4.505264 3.302253 0.000000 16 H 4.088067 4.301863 5.007438 4.099972 1.090294 17 H 3.798419 3.189100 3.795892 2.703999 1.089186 18 H 5.091945 4.560115 5.352563 3.950930 1.089156 19 O 4.073291 2.979174 3.994039 2.346324 2.343098 20 H 4.230215 3.185627 4.237737 2.717957 3.189975 21 O 2.631769 1.453883 2.056728 2.054609 4.658510 22 O 3.849938 2.275477 2.527808 2.491429 5.531432 16 17 18 19 20 16 H 0.000000 17 H 1.771608 0.000000 18 H 1.771542 1.761246 0.000000 19 O 3.308672 2.563727 2.607822 0.000000 20 H 4.060070 3.470403 3.468511 0.959140 0.000000 21 O 5.272133 4.362115 5.436797 3.295266 3.057642 22 O 6.278816 5.130922 6.171558 3.879384 3.574631 21 22 21 O 0.000000 22 O 1.304758 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 2.115943 -1.565106 1.489752 2 6 0 2.541237 -0.886128 0.747368 3 1 0 3.178185 -0.172699 1.271462 4 1 0 3.157202 -1.465958 0.060962 5 6 0 1.436384 -0.172518 -0.024845 6 6 0 0.525962 0.564120 0.965055 7 1 0 1.155196 1.202445 1.589806 8 1 0 0.086045 -0.178833 1.635776 9 6 0 -0.585476 1.433445 0.379912 10 1 0 -0.165446 2.207980 -0.264677 11 1 0 -1.081165 1.955333 1.200784 12 6 0 -1.630898 0.703280 -0.431890 13 1 0 -2.420326 1.373321 -0.769606 14 1 0 -1.206100 0.159210 -1.270697 15 6 0 2.033795 0.762988 -1.062358 16 1 0 2.579462 1.573546 -0.578637 17 1 0 1.256860 1.191879 -1.693826 18 1 0 2.720658 0.212501 -1.703796 19 8 0 0.688481 -1.134189 -0.777828 20 1 0 0.338258 -1.786964 -0.168584 21 8 0 -2.249628 -0.278185 0.444281 22 8 0 -3.143952 -0.979849 -0.196224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8083824 0.9103539 0.8424108 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 500.5811953278 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 = 500.5657315050 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014755 -0.004773 -0.001223 Ang= 1.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045431471 A.U. after 16 cycles NFock= 16 Conv=0.74D-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 -0.000099048 -0.000071403 -0.000059682 2 6 -0.000756194 -0.000144658 0.000058683 3 1 -0.000061446 -0.000163501 -0.000010576 4 1 -0.000147158 -0.000179913 -0.000192589 5 6 0.000610240 -0.001198132 0.001759132 6 6 0.000222662 0.000836808 -0.000762456 7 1 0.000000263 -0.000322064 -0.000104332 8 1 -0.000025725 0.000183857 -0.000297548 9 6 -0.000108586 0.001379731 0.000204687 10 1 -0.000225276 0.000193475 -0.000640452 11 1 0.000184570 0.000209854 0.000193325 12 6 0.000717683 -0.001137107 -0.002776994 13 1 0.000233955 -0.000001143 0.000029062 14 1 0.000392305 0.000410262 0.000089118 15 6 -0.000589003 0.000468997 0.000293090 16 1 0.000001645 0.000144491 0.000210595 17 1 -0.000338023 -0.000033445 0.000176193 18 1 -0.000093599 0.000245828 0.000120766 19 8 -0.001584938 -0.000765925 -0.001846314 20 1 0.000639018 -0.000164306 0.000778726 21 8 0.002878849 -0.000521493 0.005939250 22 8 -0.001852193 0.000629784 -0.003161683 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939250 RMS 0.001140440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004552172 RMS 0.000933281 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= -1.35D-03 DEPred=-1.50D-03 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1386D-01 Trust test= 8.99D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00233 0.00273 0.00350 0.00456 Eigenvalues --- 0.00797 0.01094 0.03018 0.03247 0.04345 Eigenvalues --- 0.04676 0.04795 0.05397 0.05471 0.05495 Eigenvalues --- 0.05548 0.05593 0.05678 0.05856 0.06517 Eigenvalues --- 0.08839 0.09040 0.11280 0.12564 0.12716 Eigenvalues --- 0.13489 0.15821 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16195 0.16630 Eigenvalues --- 0.21929 0.22005 0.22416 0.24843 0.28024 Eigenvalues --- 0.28580 0.29072 0.29773 0.32069 0.33906 Eigenvalues --- 0.33958 0.34000 0.34031 0.34130 0.34222 Eigenvalues --- 0.34282 0.34339 0.34357 0.34403 0.34697 Eigenvalues --- 0.35322 0.37124 0.39282 0.53301 0.56999 RFO step: Lambda=-5.04336397D-04 EMin= 2.25780979D-03 Quartic linear search produced a step of -0.08365. Iteration 1 RMS(Cart)= 0.06345397 RMS(Int)= 0.00103651 Iteration 2 RMS(Cart)= 0.00155145 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 0.00005 0.00077 -0.00198 -0.00121 2.06285 R2 2.06089 -0.00006 0.00076 -0.00224 -0.00148 2.05941 R3 2.05865 0.00005 0.00075 -0.00192 -0.00116 2.05748 R4 2.88222 0.00114 0.00191 -0.00164 0.00027 2.88249 R5 2.89776 0.00316 0.00228 0.00407 0.00635 2.90411 R6 2.87121 0.00146 0.00190 -0.00065 0.00125 2.87246 R7 2.70644 -0.00047 0.00199 -0.00653 -0.00454 2.70189 R8 2.06466 -0.00012 0.00080 -0.00251 -0.00171 2.06295 R9 2.06610 0.00003 0.00075 -0.00196 -0.00121 2.06489 R10 2.88665 0.00223 0.00206 0.00149 0.00355 2.89020 R11 2.06303 -0.00013 0.00079 -0.00250 -0.00171 2.06132 R12 2.06310 0.00003 0.00086 -0.00226 -0.00140 2.06170 R13 2.85659 0.00197 0.00183 0.00095 0.00278 2.85938 R14 2.05816 0.00018 0.00079 -0.00168 -0.00089 2.05726 R15 2.05282 -0.00028 0.00066 -0.00256 -0.00189 2.05093 R16 2.74744 -0.00122 0.00217 -0.00901 -0.00684 2.74060 R17 2.06036 0.00000 0.00073 -0.00199 -0.00126 2.05910 R18 2.05826 -0.00015 0.00067 -0.00222 -0.00156 2.05671 R19 2.05821 0.00001 0.00075 -0.00202 -0.00127 2.05694 R20 1.81251 -0.00012 0.00133 -0.00382 -0.00249 1.81002 R21 2.46564 -0.00323 0.00286 -0.01260 -0.00974 2.45590 A1 1.88329 -0.00014 -0.00031 -0.00014 -0.00046 1.88284 A2 1.89394 -0.00024 -0.00032 -0.00061 -0.00092 1.89302 A3 1.93147 0.00007 0.00035 -0.00074 -0.00040 1.93108 A4 1.89732 -0.00022 -0.00031 -0.00005 -0.00035 1.89696 A5 1.93940 0.00015 0.00036 -0.00009 0.00028 1.93968 A6 1.91730 0.00035 0.00020 0.00159 0.00178 1.91908 A7 1.90499 -0.00016 0.00018 -0.00345 -0.00326 1.90173 A8 1.92728 -0.00020 -0.00024 -0.00349 -0.00373 1.92355 A9 1.90743 -0.00042 -0.00022 -0.00448 -0.00468 1.90275 A10 1.95895 0.00014 0.00056 0.00082 0.00135 1.96030 A11 1.93042 0.00046 -0.00002 0.00648 0.00645 1.93687 A12 1.83356 0.00017 -0.00030 0.00424 0.00392 1.83748 A13 1.88374 -0.00120 -0.00035 -0.00593 -0.00626 1.87748 A14 1.88438 -0.00098 0.00021 -0.00066 -0.00052 1.88386 A15 2.04664 0.00365 0.00134 0.01340 0.01471 2.06135 A16 1.85246 0.00036 -0.00056 -0.00424 -0.00481 1.84764 A17 1.88135 -0.00111 -0.00040 -0.00525 -0.00562 1.87574 A18 1.90599 -0.00097 -0.00043 0.00097 0.00049 1.90649 A19 1.92836 -0.00090 0.00002 -0.00205 -0.00208 1.92628 A20 1.89060 -0.00055 -0.00028 -0.00294 -0.00321 1.88739 A21 2.01974 0.00235 0.00117 0.00815 0.00930 2.02905 A22 1.85405 0.00017 -0.00053 -0.00348 -0.00401 1.85004 A23 1.86679 -0.00023 0.00000 0.00397 0.00395 1.87074 A24 1.89725 -0.00099 -0.00053 -0.00460 -0.00512 1.89214 A25 1.95049 -0.00035 0.00001 -0.00195 -0.00194 1.94855 A26 1.96726 -0.00021 0.00053 -0.00141 -0.00089 1.96637 A27 1.87209 0.00198 0.00037 0.00829 0.00865 1.88074 A28 1.93064 -0.00002 -0.00022 -0.00312 -0.00334 1.92731 A29 1.86890 -0.00073 -0.00057 -0.00119 -0.00176 1.86714 A30 1.86884 -0.00064 -0.00017 -0.00011 -0.00030 1.86855 A31 1.93005 0.00023 0.00032 0.00058 0.00090 1.93094 A32 1.93678 0.00032 0.00049 0.00043 0.00093 1.93771 A33 1.91656 0.00028 0.00008 0.00123 0.00131 1.91787 A34 1.89808 -0.00026 -0.00024 -0.00058 -0.00081 1.89727 A35 1.89802 -0.00026 -0.00033 -0.00054 -0.00087 1.89715 A36 1.88329 -0.00034 -0.00037 -0.00120 -0.00157 1.88172 A37 1.88990 0.00173 0.00099 0.00708 0.00807 1.89797 A38 1.93788 0.00455 0.00121 0.01324 0.01446 1.95234 D1 0.98716 0.00007 -0.00029 -0.00217 -0.00246 0.98471 D2 -3.13467 0.00001 0.00038 -0.00582 -0.00544 -3.14010 D3 -1.12604 -0.00014 -0.00024 -0.00523 -0.00547 -1.13151 D4 -1.10484 0.00010 -0.00036 -0.00144 -0.00180 -1.10664 D5 1.05651 0.00004 0.00031 -0.00509 -0.00478 1.05174 D6 3.06515 -0.00011 -0.00031 -0.00450 -0.00482 3.06033 D7 3.07812 0.00005 -0.00034 -0.00238 -0.00271 3.07541 D8 -1.04371 -0.00001 0.00033 -0.00602 -0.00569 -1.04940 D9 0.96492 -0.00016 -0.00029 -0.00544 -0.00573 0.95919 D10 0.93415 -0.00043 0.00220 -0.07584 -0.07364 0.86051 D11 -1.06135 0.00024 0.00292 -0.06759 -0.06467 -1.12602 D12 3.06128 -0.00031 0.00232 -0.07819 -0.07588 2.98540 D13 -1.20837 -0.00015 0.00200 -0.06951 -0.06750 -1.27587 D14 3.07931 0.00051 0.00272 -0.06126 -0.05853 3.02078 D15 0.91876 -0.00004 0.00212 -0.07186 -0.06974 0.84902 D16 3.03328 -0.00076 0.00203 -0.07954 -0.07751 2.95577 D17 1.03779 -0.00009 0.00275 -0.07129 -0.06855 0.96924 D18 -1.12277 -0.00064 0.00216 -0.08189 -0.07976 -1.20252 D19 -1.14543 -0.00013 0.00031 -0.01615 -0.01584 -1.16127 D20 3.02982 -0.00017 0.00006 -0.01610 -0.01604 3.01378 D21 0.94922 -0.00013 0.00016 -0.01567 -0.01551 0.93371 D22 0.98446 -0.00038 0.00076 -0.02250 -0.02174 0.96272 D23 -1.12348 -0.00042 0.00051 -0.02245 -0.02194 -1.14542 D24 3.07910 -0.00038 0.00061 -0.02202 -0.02142 3.05769 D25 3.08314 0.00036 0.00085 -0.01152 -0.01066 3.07248 D26 0.97520 0.00032 0.00061 -0.01147 -0.01086 0.96434 D27 -1.10540 0.00037 0.00070 -0.01104 -0.01033 -1.11574 D28 1.00673 0.00026 -0.00120 0.02080 0.01960 1.02632 D29 -1.09095 0.00043 -0.00127 0.02387 0.02262 -1.06833 D30 3.07477 -0.00009 -0.00175 0.01681 0.01504 3.08981 D31 -1.02942 -0.00027 0.00251 -0.02062 -0.01809 -1.04751 D32 -3.05362 0.00034 0.00330 -0.01361 -0.01030 -3.06392 D33 1.09483 0.00043 0.00340 -0.01097 -0.00756 1.08727 D34 1.09895 -0.00020 0.00266 -0.02334 -0.02067 1.07828 D35 -0.92524 0.00041 0.00345 -0.01633 -0.01289 -0.93814 D36 -3.05998 0.00050 0.00355 -0.01369 -0.01015 -3.07013 D37 3.10420 -0.00087 0.00158 -0.03063 -0.02905 3.07515 D38 1.08001 -0.00026 0.00237 -0.02362 -0.02127 1.05874 D39 -1.05473 -0.00017 0.00247 -0.02098 -0.01852 -1.07326 D40 3.08514 0.00006 0.00061 -0.02206 -0.02147 3.06367 D41 -1.01089 -0.00041 0.00075 -0.02889 -0.02816 -1.03904 D42 1.04180 -0.00006 0.00108 -0.02458 -0.02351 1.01829 D43 -1.04121 0.00031 0.00145 -0.01606 -0.01460 -1.05581 D44 1.14595 -0.00015 0.00159 -0.02289 -0.02129 1.12466 D45 -3.08455 0.00020 0.00191 -0.01857 -0.01664 -3.10119 D46 0.95394 -0.00009 0.00057 -0.02033 -0.01976 0.93418 D47 3.14110 -0.00056 0.00071 -0.02716 -0.02645 3.11465 D48 -1.08940 -0.00021 0.00104 -0.02284 -0.02180 -1.11120 D49 -3.11097 -0.00002 -0.00111 0.00848 0.00737 -3.10360 D50 1.07608 -0.00027 -0.00101 0.00698 0.00596 1.08205 D51 -0.99509 0.00046 -0.00038 0.01129 0.01092 -0.98418 Item Value Threshold Converged? Maximum Force 0.004552 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.193402 0.001800 NO RMS Displacement 0.063564 0.001200 NO Predicted change in Energy=-2.658442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.172986 -1.578070 -1.505033 2 6 0 -2.575786 -0.884049 -0.764961 3 1 0 -3.188293 -0.152199 -1.291152 4 1 0 -3.211041 -1.441962 -0.078949 5 6 0 -1.447851 -0.205137 0.005446 6 6 0 -0.512634 0.495565 -0.992607 7 1 0 -1.134082 1.089884 -1.665154 8 1 0 -0.048718 -0.272947 -1.615618 9 6 0 0.573961 1.417273 -0.436802 10 1 0 0.125623 2.231804 0.133619 11 1 0 1.085376 1.885821 -1.278947 12 6 0 1.612446 0.767942 0.451704 13 1 0 2.390455 1.472358 0.740965 14 1 0 1.178390 0.301231 1.330148 15 6 0 -2.019390 0.756978 1.034132 16 1 0 -2.521513 1.590183 0.543282 17 1 0 -1.235263 1.151956 1.677305 18 1 0 -2.738878 0.239155 1.665792 19 8 0 -0.741779 -1.190960 0.762999 20 1 0 -0.397939 -1.852874 0.162110 21 8 0 2.255532 -0.282340 -0.314201 22 8 0 3.136182 -0.926308 0.392008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091613 0.000000 3 H 1.763435 1.089792 0.000000 4 H 1.769123 1.088774 1.770154 0.000000 5 C 2.166174 1.525347 2.170969 2.155388 0.000000 6 C 2.705422 2.492339 2.769094 3.445313 1.536790 7 H 2.867566 2.604854 2.429491 3.638687 2.136922 8 H 2.495614 2.735532 3.158606 3.705163 2.142433 9 C 4.202251 3.914675 4.165059 4.757050 2.629739 10 H 4.741721 4.220616 4.323827 4.967401 2.903607 11 H 4.760943 4.619575 4.734757 5.565370 3.526899 12 C 4.864369 4.663758 5.189538 5.332101 3.242137 13 H 5.930819 5.699476 6.155577 6.367283 4.252950 14 H 4.775117 4.459620 5.113193 4.928629 2.984692 15 C 3.453028 2.497856 2.756789 2.737576 1.520038 16 H 3.788785 2.799334 2.616417 3.171203 2.159905 17 H 4.296469 3.450650 3.785088 3.703585 2.163795 18 H 3.698198 2.682676 3.016397 2.468444 2.149626 19 O 2.709645 2.406749 3.359166 2.620903 1.429781 20 H 2.450648 2.557558 3.576360 2.853157 1.960076 21 O 4.765371 4.889465 5.532324 5.593164 3.717954 22 O 5.675458 5.828117 6.590240 6.385526 4.656488 6 7 8 9 10 6 C 0.000000 7 H 1.091665 0.000000 8 H 1.092690 1.742922 0.000000 9 C 1.529429 2.129189 2.152715 0.000000 10 H 2.165706 2.475161 3.060066 1.090801 0.000000 11 H 2.137391 2.389282 2.461665 1.091004 1.742461 12 C 2.583833 3.482550 2.848989 1.513118 2.110619 13 H 3.519563 4.284631 3.814334 2.165599 2.464770 14 H 2.879673 3.865402 3.242378 2.175545 2.503420 15 C 2.538960 2.860200 3.459114 3.053704 2.754472 16 H 2.755492 2.655645 3.774495 3.251526 2.754420 17 H 2.842793 3.344567 3.779098 2.795199 2.324016 18 H 3.476923 3.793983 4.273975 4.096800 3.810981 19 O 2.445205 3.354412 2.642140 3.158097 3.586617 20 H 2.619483 3.541274 2.403839 3.463690 4.118194 21 O 2.954338 3.898405 2.646383 2.394034 3.325354 22 O 4.153642 5.150933 3.821130 3.569913 4.370801 11 12 13 14 15 11 H 0.000000 12 C 2.126643 0.000000 13 H 2.440128 1.088656 0.000000 14 H 3.054006 1.085305 1.785435 0.000000 15 C 4.032889 3.678257 4.477103 3.243629 0.000000 16 H 4.051860 4.215932 4.917356 3.996227 1.089629 17 H 3.829276 3.123942 3.758354 2.582629 1.088363 18 H 5.099796 4.548367 5.355946 3.932111 1.088484 19 O 4.120027 3.078405 4.111526 2.497067 2.345265 20 H 4.272553 3.315749 4.378057 2.913640 3.193878 21 O 2.645926 1.450263 2.051962 2.050530 4.601428 22 O 3.860825 2.279434 2.536036 2.493975 5.461291 16 17 18 19 20 16 H 0.000000 17 H 1.769884 0.000000 18 H 1.769902 1.759033 0.000000 19 O 3.309152 2.562955 2.616996 0.000000 20 H 4.063189 3.467843 3.481041 0.957823 0.000000 21 O 5.202093 4.267195 5.397820 3.312072 3.119992 22 O 6.193959 5.008064 6.123492 3.904645 3.660791 21 22 21 O 0.000000 22 O 1.299604 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 2.245014 -1.416278 1.553968 2 6 0 2.607030 -0.773843 0.749082 3 1 0 3.224173 0.005766 1.195165 4 1 0 3.227385 -1.371650 0.083338 5 6 0 1.438801 -0.173932 -0.026826 6 6 0 0.527407 0.584963 0.950500 7 1 0 1.161487 1.238699 1.552416 8 1 0 0.101479 -0.141619 1.646658 9 6 0 -0.596342 1.443890 0.368616 10 1 0 -0.184940 2.220083 -0.278005 11 1 0 -1.085530 1.966474 1.191958 12 6 0 -1.653943 0.712077 -0.428537 13 1 0 -2.455434 1.379650 -0.740198 14 1 0 -1.243411 0.187301 -1.285252 15 6 0 1.953689 0.716679 -1.145852 16 1 0 2.457298 1.592844 -0.738414 17 1 0 1.139096 1.048810 -1.786680 18 1 0 2.659422 0.164348 -1.763646 19 8 0 0.724597 -1.225829 -0.680812 20 1 0 0.415780 -1.845838 -0.019264 21 8 0 -2.248235 -0.287536 0.437982 22 8 0 -3.141571 -0.997584 -0.183913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7898679 0.9065914 0.8374950 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 499.6542078575 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 = 499.6387386802 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.020863 -0.004509 -0.006248 Ang= 2.55 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) = -462.045440226 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.000096029 -0.000348886 -0.000422291 2 6 -0.000639229 0.000071038 -0.000551663 3 1 -0.000473629 0.000140735 -0.000263454 4 1 -0.000155356 -0.000313573 0.000219097 5 6 0.000540886 -0.000977225 0.000763214 6 6 0.000050015 0.000533115 -0.000070008 7 1 -0.000134772 0.000423660 -0.000343882 8 1 0.000166243 -0.000350510 -0.000223129 9 6 0.000383668 -0.000217228 -0.000503608 10 1 -0.000285866 0.000206222 0.000395277 11 1 0.000156962 0.000306976 -0.000553448 12 6 -0.000611873 -0.001457218 -0.001313538 13 1 0.000195332 0.000439089 0.000601477 14 1 -0.000350846 -0.000659415 0.001204785 15 6 0.000072077 0.000106608 0.000135986 16 1 -0.000232372 0.000400733 -0.000142383 17 1 0.000338153 0.000276232 0.000323247 18 1 -0.000362277 -0.000105837 0.000300820 19 8 0.000424274 0.001702823 0.000785786 20 1 0.000886909 -0.000453692 -0.000393075 21 8 -0.000456090 0.000545912 -0.000220858 22 8 0.000391763 -0.000269558 0.000271646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702823 RMS 0.000531221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199009 RMS 0.000657690 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= -8.76D-06 DEPred=-2.66D-04 R= 3.29D-02 Trust test= 3.29D-02 RLast= 2.40D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00223 0.00271 0.00341 0.00374 0.00521 Eigenvalues --- 0.00794 0.01027 0.03034 0.03288 0.04418 Eigenvalues --- 0.04663 0.04865 0.05328 0.05418 0.05493 Eigenvalues --- 0.05537 0.05584 0.05666 0.05952 0.06861 Eigenvalues --- 0.08913 0.09193 0.11318 0.12573 0.12826 Eigenvalues --- 0.13533 0.15706 0.15928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16095 0.16607 Eigenvalues --- 0.20593 0.21993 0.23287 0.26467 0.27868 Eigenvalues --- 0.29012 0.29712 0.30188 0.31480 0.33904 Eigenvalues --- 0.33960 0.34000 0.34031 0.34123 0.34222 Eigenvalues --- 0.34281 0.34342 0.34353 0.34395 0.34663 Eigenvalues --- 0.36066 0.37158 0.38934 0.51529 0.55263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02261478D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52840 0.47160 Iteration 1 RMS(Cart)= 0.04689104 RMS(Int)= 0.00050189 Iteration 2 RMS(Cart)= 0.00090792 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 0.00054 0.00057 -0.00031 0.00026 2.06311 R2 2.05941 0.00049 0.00070 -0.00060 0.00010 2.05951 R3 2.05748 0.00039 0.00055 -0.00050 0.00005 2.05754 R4 2.88249 0.00158 -0.00013 0.00247 0.00234 2.88483 R5 2.90411 -0.00005 -0.00300 0.00433 0.00133 2.90544 R6 2.87246 0.00092 -0.00059 0.00208 0.00149 2.87395 R7 2.70189 -0.00001 0.00214 -0.00388 -0.00174 2.70015 R8 2.06295 0.00052 0.00081 -0.00073 0.00007 2.06302 R9 2.06489 0.00044 0.00057 -0.00045 0.00012 2.06501 R10 2.89020 -0.00112 -0.00167 0.00042 -0.00125 2.88895 R11 2.06132 0.00048 0.00081 -0.00079 0.00002 2.06133 R12 2.06170 0.00063 0.00066 -0.00035 0.00031 2.06201 R13 2.85938 0.00036 -0.00131 0.00233 0.00102 2.86040 R14 2.05726 0.00058 0.00042 -0.00003 0.00040 2.05766 R15 2.05093 0.00140 0.00089 0.00036 0.00125 2.05218 R16 2.74060 -0.00025 0.00323 -0.00601 -0.00278 2.73782 R17 2.05910 0.00048 0.00059 -0.00044 0.00016 2.05926 R18 2.05671 0.00053 0.00073 -0.00058 0.00016 2.05686 R19 2.05694 0.00046 0.00060 -0.00047 0.00013 2.05706 R20 1.81002 0.00088 0.00117 -0.00139 -0.00021 1.80981 R21 2.45590 0.00055 0.00459 -0.00760 -0.00300 2.45289 A1 1.88284 -0.00019 0.00022 -0.00060 -0.00038 1.88245 A2 1.89302 -0.00009 0.00044 -0.00127 -0.00084 1.89218 A3 1.93108 0.00009 0.00019 -0.00015 0.00004 1.93111 A4 1.89696 -0.00013 0.00017 -0.00048 -0.00032 1.89665 A5 1.93968 0.00037 -0.00013 0.00145 0.00132 1.94101 A6 1.91908 -0.00008 -0.00084 0.00095 0.00011 1.91919 A7 1.90173 0.00018 0.00154 -0.00086 0.00068 1.90241 A8 1.92355 -0.00020 0.00176 -0.00151 0.00025 1.92380 A9 1.90275 0.00084 0.00221 0.00089 0.00309 1.90584 A10 1.96030 0.00025 -0.00064 0.00055 -0.00008 1.96022 A11 1.93687 -0.00088 -0.00304 -0.00016 -0.00319 1.93367 A12 1.83748 -0.00018 -0.00185 0.00115 -0.00069 1.83679 A13 1.87748 0.00114 0.00295 0.00101 0.00395 1.88144 A14 1.88386 0.00093 0.00025 -0.00201 -0.00175 1.88211 A15 2.06135 -0.00320 -0.00694 0.00332 -0.00363 2.05773 A16 1.84764 -0.00044 0.00227 -0.00208 0.00020 1.84784 A17 1.87574 0.00126 0.00265 0.00185 0.00449 1.88023 A18 1.90649 0.00055 -0.00023 -0.00257 -0.00279 1.90370 A19 1.92628 0.00064 0.00098 -0.00255 -0.00155 1.92473 A20 1.88739 0.00096 0.00151 0.00124 0.00276 1.89015 A21 2.02905 -0.00293 -0.00439 -0.00021 -0.00460 2.02445 A22 1.85004 -0.00038 0.00189 -0.00134 0.00055 1.85059 A23 1.87074 0.00082 -0.00186 0.00251 0.00065 1.87139 A24 1.89214 0.00107 0.00241 0.00023 0.00264 1.89478 A25 1.94855 0.00003 0.00092 -0.00153 -0.00061 1.94794 A26 1.96637 0.00023 0.00042 -0.00002 0.00040 1.96677 A27 1.88074 -0.00018 -0.00408 0.00641 0.00233 1.88306 A28 1.92731 -0.00025 0.00157 -0.00391 -0.00234 1.92497 A29 1.86714 0.00014 0.00083 -0.00067 0.00016 1.86730 A30 1.86855 0.00003 0.00014 0.00008 0.00022 1.86877 A31 1.93094 0.00006 -0.00042 0.00071 0.00029 1.93123 A32 1.93771 0.00007 -0.00044 0.00085 0.00042 1.93813 A33 1.91787 0.00015 -0.00062 0.00150 0.00088 1.91875 A34 1.89727 -0.00010 0.00038 -0.00099 -0.00061 1.89666 A35 1.89715 -0.00012 0.00041 -0.00099 -0.00058 1.89657 A36 1.88172 -0.00008 0.00074 -0.00119 -0.00045 1.88126 A37 1.89797 0.00049 -0.00381 0.00747 0.00367 1.90163 A38 1.95234 0.00006 -0.00682 0.01094 0.00412 1.95645 D1 0.98471 -0.00025 0.00116 -0.01261 -0.01145 0.97325 D2 -3.14010 0.00005 0.00256 -0.01349 -0.01093 3.13215 D3 -1.13151 0.00021 0.00258 -0.01244 -0.00986 -1.14137 D4 -1.10664 -0.00032 0.00085 -0.01271 -0.01186 -1.11851 D5 1.05174 -0.00002 0.00225 -0.01360 -0.01134 1.04039 D6 3.06033 0.00014 0.00227 -0.01254 -0.01027 3.05006 D7 3.07541 -0.00035 0.00128 -0.01368 -0.01240 3.06301 D8 -1.04940 -0.00005 0.00268 -0.01456 -0.01188 -1.06128 D9 0.95919 0.00011 0.00270 -0.01351 -0.01080 0.94839 D10 0.86051 0.00028 0.03473 0.02494 0.05966 0.92017 D11 -1.12602 -0.00022 0.03050 0.02784 0.05834 -1.06768 D12 2.98540 0.00065 0.03579 0.03057 0.06636 3.05177 D13 -1.27587 0.00024 0.03183 0.02710 0.05892 -1.21695 D14 3.02078 -0.00026 0.02760 0.03000 0.05760 3.07838 D15 0.84902 0.00061 0.03289 0.03273 0.06562 0.91464 D16 2.95577 0.00089 0.03656 0.02539 0.06195 3.01772 D17 0.96924 0.00038 0.03233 0.02829 0.06062 1.02986 D18 -1.20252 0.00125 0.03761 0.03103 0.06865 -1.13388 D19 -1.16127 0.00017 0.00747 -0.01262 -0.00515 -1.16641 D20 3.01378 0.00021 0.00756 -0.01241 -0.00485 3.00893 D21 0.93371 0.00016 0.00732 -0.01243 -0.00512 0.92859 D22 0.96272 0.00043 0.01025 -0.01441 -0.00416 0.95856 D23 -1.14542 0.00046 0.01035 -0.01421 -0.00386 -1.14928 D24 3.05769 0.00041 0.01010 -0.01423 -0.00413 3.05356 D25 3.07248 -0.00062 0.00503 -0.01356 -0.00853 3.06395 D26 0.96434 -0.00059 0.00512 -0.01335 -0.00823 0.95611 D27 -1.11574 -0.00064 0.00487 -0.01337 -0.00850 -1.12423 D28 1.02632 0.00035 -0.00924 0.02868 0.01943 1.04576 D29 -1.06833 0.00014 -0.01067 0.02926 0.01859 -1.04974 D30 3.08981 0.00044 -0.00709 0.02797 0.02089 3.11070 D31 -1.04751 -0.00004 0.00853 -0.02162 -0.01310 -1.06060 D32 -3.06392 -0.00048 0.00486 -0.01934 -0.01448 -3.07840 D33 1.08727 -0.00061 0.00356 -0.02048 -0.01692 1.07035 D34 1.07828 0.00027 0.00975 -0.01642 -0.00667 1.07161 D35 -0.93814 -0.00017 0.00608 -0.01414 -0.00806 -0.94619 D36 -3.07013 -0.00030 0.00479 -0.01528 -0.01049 -3.08062 D37 3.07515 0.00069 0.01370 -0.01918 -0.00549 3.06966 D38 1.05874 0.00025 0.01003 -0.01691 -0.00687 1.05186 D39 -1.07326 0.00012 0.00874 -0.01805 -0.00931 -1.08257 D40 3.06367 0.00041 0.01012 0.00117 0.01130 3.07497 D41 -1.03904 0.00029 0.01328 -0.00526 0.00802 -1.03102 D42 1.01829 0.00034 0.01109 -0.00107 0.01003 1.02831 D43 -1.05581 -0.00015 0.00688 -0.00032 0.00655 -1.04925 D44 1.12466 -0.00027 0.01004 -0.00676 0.00328 1.12794 D45 -3.10119 -0.00022 0.00785 -0.00256 0.00528 -3.09591 D46 0.93418 0.00035 0.00932 -0.00051 0.00881 0.94300 D47 3.11465 0.00023 0.01247 -0.00694 0.00553 3.12019 D48 -1.11120 0.00027 0.01028 -0.00274 0.00754 -1.10366 D49 -3.10360 -0.00008 -0.00347 0.00461 0.00114 -3.10246 D50 1.08205 -0.00009 -0.00281 0.00332 0.00051 1.08256 D51 -0.98418 0.00011 -0.00515 0.00818 0.00303 -0.98114 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.128970 0.001800 NO RMS Displacement 0.046945 0.001200 NO Predicted change in Energy=-1.824598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.118308 -1.594763 -1.490722 2 6 0 -2.548786 -0.909760 -0.757661 3 1 0 -3.185875 -0.205415 -1.292245 4 1 0 -3.166110 -1.485495 -0.069963 5 6 0 -1.448197 -0.184413 0.012435 6 6 0 -0.523777 0.528617 -0.988028 7 1 0 -1.147948 1.143224 -1.639554 8 1 0 -0.077631 -0.232602 -1.632709 9 6 0 0.584147 1.420705 -0.427841 10 1 0 0.154604 2.232530 0.160632 11 1 0 1.098413 1.894945 -1.265264 12 6 0 1.613672 0.732381 0.442474 13 1 0 2.403496 1.417190 0.747177 14 1 0 1.173993 0.253567 1.312382 15 6 0 -2.058059 0.776567 1.021148 16 1 0 -2.576093 1.589484 0.512937 17 1 0 -1.292929 1.201572 1.668189 18 1 0 -2.771538 0.249181 1.651827 19 8 0 -0.716827 -1.132753 0.791787 20 1 0 -0.330326 -1.784626 0.206222 21 8 0 2.238211 -0.309920 -0.346550 22 8 0 3.107681 -0.986912 0.339414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091750 0.000000 3 H 1.763343 1.089846 0.000000 4 H 1.768724 1.088801 1.770019 0.000000 5 C 2.167399 1.526588 2.173053 2.156578 0.000000 6 C 2.702587 2.494526 2.778151 3.446942 1.537495 7 H 2.908663 2.637200 2.468319 3.666981 2.140522 8 H 2.457643 2.707556 3.126954 3.681116 2.141792 9 C 4.186409 3.918560 4.195775 4.757993 2.626912 10 H 4.747765 4.245652 4.383290 4.990393 2.903884 11 H 4.751440 4.628832 4.771516 5.571558 3.527245 12 C 4.804219 4.632819 5.188870 5.294136 3.224979 13 H 5.875948 5.674886 6.167103 6.333546 4.235625 14 H 4.702443 4.415597 5.099334 4.875624 2.959319 15 C 3.454899 2.499734 2.754641 2.745036 1.520827 16 H 3.789940 2.803816 2.617667 3.184868 2.160870 17 H 4.298774 3.452484 3.785106 3.708140 2.164852 18 H 3.701682 2.682982 3.007639 2.475752 2.151009 19 O 2.717986 2.409686 3.361450 2.620310 1.428860 20 H 2.472356 2.572163 3.590748 2.864860 1.961599 21 O 4.683931 4.841917 5.506903 5.537613 3.705972 22 O 5.570443 5.762390 6.548427 6.306871 4.637558 6 7 8 9 10 6 C 0.000000 7 H 1.091704 0.000000 8 H 1.092756 1.743136 0.000000 9 C 1.528765 2.131993 2.150134 0.000000 10 H 2.164009 2.474651 3.057266 1.090810 0.000000 11 H 2.138974 2.398190 2.458566 1.091169 1.742962 12 C 2.580028 3.482840 2.845712 1.513658 2.111578 13 H 3.517019 4.287691 3.813353 2.165805 2.462992 14 H 2.872275 3.859641 3.236740 2.176811 2.506387 15 C 2.540135 2.835854 3.461715 3.081515 2.784994 16 H 2.755056 2.621443 3.763789 3.301616 2.827425 17 H 2.846041 3.311432 3.798649 2.822193 2.330441 18 H 3.478412 3.777372 4.275211 4.118023 3.836619 19 O 2.442367 3.358176 2.664023 3.114510 3.533111 20 H 2.610507 3.556360 2.419566 3.392999 4.046576 21 O 2.956893 3.905069 2.650152 2.395329 3.326064 22 O 4.152880 5.154044 3.821578 3.571207 4.372348 11 12 13 14 15 11 H 0.000000 12 C 2.129181 0.000000 13 H 2.445692 1.088866 0.000000 14 H 3.056811 1.085966 1.784700 0.000000 15 C 4.054844 3.717314 4.515632 3.287021 0.000000 16 H 4.093568 4.277116 4.988072 4.060411 1.089712 17 H 3.847652 3.189177 3.815536 2.666650 1.088446 18 H 5.118054 4.574505 5.381786 3.960109 1.088552 19 O 4.085768 3.005324 4.029965 2.401688 2.344571 20 H 4.212577 3.189086 4.244767 2.764199 3.195133 21 O 2.646622 1.448792 2.050968 2.049911 4.637778 22 O 3.862285 2.280055 2.538081 2.494915 5.500862 16 17 18 19 20 16 H 0.000000 17 H 1.769630 0.000000 18 H 1.769655 1.758864 0.000000 19 O 3.308353 2.559111 2.621307 0.000000 20 H 4.064746 3.461406 3.490797 0.957709 0.000000 21 O 5.246330 4.337365 5.422518 3.271867 3.012922 22 O 6.242852 5.091215 6.149436 3.853929 3.531852 21 22 21 O 0.000000 22 O 1.298014 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 2.145717 -1.492924 1.539887 2 6 0 2.555297 -0.852014 0.756690 3 1 0 3.204163 -0.116600 1.231984 4 1 0 3.156123 -1.466749 0.088412 5 6 0 1.433264 -0.174666 -0.026071 6 6 0 0.533179 0.595292 0.954184 7 1 0 1.172391 1.248027 1.551815 8 1 0 0.105849 -0.126945 1.654097 9 6 0 -0.591190 1.451495 0.371232 10 1 0 -0.179136 2.227556 -0.275148 11 1 0 -1.084855 1.973880 1.192243 12 6 0 -1.641088 0.711797 -0.429843 13 1 0 -2.440314 1.376536 -0.753860 14 1 0 -1.222813 0.182844 -1.281065 15 6 0 2.014316 0.725628 -1.105314 16 1 0 2.543201 1.567736 -0.659661 17 1 0 1.231596 1.110798 -1.756243 18 1 0 2.712614 0.162633 -1.722047 19 8 0 0.684453 -1.168225 -0.728753 20 1 0 0.314934 -1.784740 -0.095846 21 8 0 -2.242283 -0.282686 0.435356 22 8 0 -3.127438 -0.999996 -0.186582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7855650 0.9132735 0.8426457 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 500.3844076900 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 = 500.3689208946 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008532 0.002921 0.004808 Ang= -1.17 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) = -462.045600511 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.000091578 -0.000307254 -0.000232065 2 6 -0.000079572 0.000051096 -0.000374801 3 1 -0.000302806 0.000284264 -0.000235498 4 1 -0.000175228 -0.000139171 0.000326602 5 6 0.000376432 -0.000170826 0.000034761 6 6 -0.000076219 -0.000220610 -0.000149474 7 1 -0.000306338 0.000236047 -0.000256291 8 1 0.000189874 -0.000401135 -0.000293153 9 6 -0.000038065 -0.000366969 0.000046877 10 1 -0.000087600 0.000253052 0.000609824 11 1 0.000110855 0.000181307 -0.000427329 12 6 0.000108540 0.000081445 0.000558633 13 1 0.000326916 0.000480953 0.000270053 14 1 -0.000173633 -0.000023036 0.000500664 15 6 0.000232857 0.000217420 -0.000086639 16 1 -0.000236445 0.000243882 -0.000185690 17 1 0.000500462 0.000254121 0.000207441 18 1 -0.000292346 -0.000176872 0.000299667 19 8 -0.000548415 0.000374866 0.001036814 20 1 0.000641354 -0.000644910 -0.000765150 21 8 -0.001531488 0.000638524 -0.002284070 22 8 0.001269288 -0.000846194 0.001398826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284070 RMS 0.000540439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032035 RMS 0.000353648 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= -1.60D-04 DEPred=-1.82D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 4.2426D-01 5.9337D-01 Trust test= 8.78D-01 RLast= 1.98D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00271 0.00356 0.00407 0.00582 Eigenvalues --- 0.00785 0.00922 0.03153 0.03354 0.04418 Eigenvalues --- 0.04672 0.04871 0.05296 0.05394 0.05488 Eigenvalues --- 0.05536 0.05583 0.05659 0.05948 0.06766 Eigenvalues --- 0.08897 0.09159 0.11356 0.12687 0.12815 Eigenvalues --- 0.13539 0.15614 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16018 0.16545 0.16612 Eigenvalues --- 0.21897 0.22714 0.25546 0.26618 0.28545 Eigenvalues --- 0.28861 0.29449 0.29987 0.32658 0.33918 Eigenvalues --- 0.33959 0.34000 0.34035 0.34113 0.34221 Eigenvalues --- 0.34279 0.34352 0.34364 0.34402 0.34727 Eigenvalues --- 0.35609 0.37052 0.38923 0.54350 0.56574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.38360833D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67075 0.16376 0.16549 Iteration 1 RMS(Cart)= 0.00998815 RMS(Int)= 0.00002653 Iteration 2 RMS(Cart)= 0.00004603 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 0.00038 0.00012 0.00087 0.00099 2.06410 R2 2.05951 0.00048 0.00021 0.00093 0.00115 2.06066 R3 2.05754 0.00038 0.00018 0.00076 0.00093 2.05847 R4 2.88483 0.00065 -0.00082 0.00301 0.00219 2.88702 R5 2.90544 -0.00011 -0.00149 0.00164 0.00015 2.90560 R6 2.87395 0.00041 -0.00070 0.00218 0.00148 2.87543 R7 2.70015 0.00037 0.00132 -0.00028 0.00104 2.70120 R8 2.06302 0.00046 0.00026 0.00088 0.00114 2.06416 R9 2.06501 0.00053 0.00016 0.00108 0.00124 2.06625 R10 2.88895 0.00047 -0.00017 0.00134 0.00116 2.89011 R11 2.06133 0.00055 0.00028 0.00102 0.00129 2.06263 R12 2.06201 0.00046 0.00013 0.00103 0.00116 2.06317 R13 2.86040 0.00011 -0.00080 0.00146 0.00067 2.86107 R14 2.05766 0.00061 0.00002 0.00140 0.00141 2.05907 R15 2.05218 0.00048 -0.00010 0.00140 0.00130 2.05348 R16 2.73782 0.00052 0.00205 -0.00069 0.00135 2.73918 R17 2.05926 0.00038 0.00016 0.00080 0.00096 2.06021 R18 2.05686 0.00057 0.00021 0.00110 0.00131 2.05817 R19 2.05706 0.00045 0.00017 0.00092 0.00108 2.05815 R20 1.80981 0.00117 0.00048 0.00129 0.00177 1.81158 R21 2.45289 0.00203 0.00260 0.00021 0.00282 2.45571 A1 1.88245 -0.00004 0.00020 -0.00008 0.00012 1.88258 A2 1.89218 0.00002 0.00043 -0.00064 -0.00021 1.89197 A3 1.93111 0.00013 0.00005 0.00067 0.00073 1.93184 A4 1.89665 0.00003 0.00016 -0.00038 -0.00022 1.89643 A5 1.94101 0.00006 -0.00048 0.00104 0.00056 1.94157 A6 1.91919 -0.00020 -0.00033 -0.00066 -0.00099 1.91819 A7 1.90241 0.00007 0.00032 0.00031 0.00063 1.90304 A8 1.92380 0.00028 0.00054 0.00061 0.00115 1.92495 A9 1.90584 -0.00006 -0.00024 0.00190 0.00165 1.90750 A10 1.96022 -0.00047 -0.00020 -0.00263 -0.00283 1.95740 A11 1.93367 0.00018 -0.00002 -0.00001 -0.00003 1.93364 A12 1.83679 0.00001 -0.00042 -0.00006 -0.00049 1.83631 A13 1.88144 0.00017 -0.00027 0.00013 -0.00014 1.88130 A14 1.88211 0.00024 0.00066 0.00072 0.00139 1.88350 A15 2.05773 -0.00076 -0.00124 -0.00209 -0.00333 2.05440 A16 1.84784 -0.00010 0.00073 -0.00007 0.00066 1.84850 A17 1.88023 0.00015 -0.00055 0.00050 -0.00006 1.88017 A18 1.90370 0.00036 0.00084 0.00098 0.00182 1.90552 A19 1.92473 0.00009 0.00085 -0.00057 0.00029 1.92502 A20 1.89015 -0.00024 -0.00038 0.00029 -0.00008 1.89007 A21 2.02445 0.00035 -0.00003 0.00008 0.00006 2.02451 A22 1.85059 0.00012 0.00048 0.00040 0.00089 1.85148 A23 1.87139 -0.00037 -0.00087 -0.00129 -0.00215 1.86923 A24 1.89478 0.00003 -0.00002 0.00114 0.00111 1.89589 A25 1.94794 0.00007 0.00052 -0.00058 -0.00006 1.94788 A26 1.96677 0.00014 0.00002 0.00035 0.00037 1.96714 A27 1.88306 -0.00077 -0.00220 0.00007 -0.00213 1.88094 A28 1.92497 -0.00013 0.00132 -0.00203 -0.00071 1.92426 A29 1.86730 0.00038 0.00024 0.00126 0.00150 1.86879 A30 1.86877 0.00032 -0.00002 0.00113 0.00111 1.86988 A31 1.93123 -0.00001 -0.00024 0.00018 -0.00007 1.93117 A32 1.93813 -0.00018 -0.00029 -0.00035 -0.00064 1.93749 A33 1.91875 0.00012 -0.00051 0.00120 0.00070 1.91945 A34 1.89666 0.00006 0.00034 -0.00049 -0.00015 1.89651 A35 1.89657 -0.00004 0.00034 -0.00052 -0.00018 1.89639 A36 1.88126 0.00006 0.00041 -0.00007 0.00034 1.88161 A37 1.90163 -0.00008 -0.00254 0.00259 0.00004 1.90168 A38 1.95645 -0.00098 -0.00375 0.00143 -0.00232 1.95413 D1 0.97325 0.00025 0.00418 0.00064 0.00482 0.97807 D2 3.13215 -0.00011 0.00450 -0.00204 0.00246 3.13461 D3 -1.14137 0.00002 0.00415 -0.00069 0.00346 -1.13791 D4 -1.11851 0.00017 0.00420 -0.00039 0.00381 -1.11469 D5 1.04039 -0.00019 0.00453 -0.00308 0.00145 1.04184 D6 3.05006 -0.00005 0.00418 -0.00173 0.00245 3.05251 D7 3.06301 0.00022 0.00453 -0.00015 0.00438 3.06739 D8 -1.06128 -0.00014 0.00485 -0.00284 0.00202 -1.05926 D9 0.94839 0.00000 0.00451 -0.00149 0.00302 0.95141 D10 0.92017 0.00001 -0.00746 -0.00535 -0.01281 0.90736 D11 -1.06768 -0.00007 -0.00851 -0.00568 -0.01419 -1.08187 D12 3.05177 -0.00020 -0.00929 -0.00607 -0.01536 3.03641 D13 -1.21695 -0.00008 -0.00823 -0.00459 -0.01282 -1.22977 D14 3.07838 -0.00017 -0.00928 -0.00492 -0.01420 3.06418 D15 0.91464 -0.00029 -0.01006 -0.00531 -0.01537 0.89927 D16 3.01772 0.00009 -0.00757 -0.00282 -0.01039 3.00733 D17 1.02986 0.00001 -0.00862 -0.00315 -0.01176 1.01810 D18 -1.13388 -0.00012 -0.00940 -0.00353 -0.01294 -1.14681 D19 -1.16641 0.00005 0.00432 0.00409 0.00841 -1.15800 D20 3.00893 0.00011 0.00425 0.00482 0.00907 3.01800 D21 0.92859 0.00007 0.00425 0.00434 0.00860 0.93719 D22 0.95856 0.00002 0.00497 0.00312 0.00809 0.96665 D23 -1.14928 0.00008 0.00490 0.00384 0.00874 -1.14053 D24 3.05356 0.00004 0.00490 0.00337 0.00827 3.06183 D25 3.06395 -0.00002 0.00457 0.00159 0.00616 3.07011 D26 0.95611 0.00004 0.00451 0.00231 0.00682 0.96293 D27 -1.12423 0.00000 0.00451 0.00184 0.00635 -1.11789 D28 1.04576 0.00008 -0.00964 0.01873 0.00909 1.05484 D29 -1.04974 -0.00008 -0.00986 0.01714 0.00727 -1.04247 D30 3.11070 0.00039 -0.00937 0.02035 0.01099 3.12168 D31 -1.06060 0.00018 0.00730 0.00104 0.00834 -1.05226 D32 -3.07840 0.00012 0.00647 0.00069 0.00717 -3.07124 D33 1.07035 0.00002 0.00682 -0.00109 0.00573 1.07609 D34 1.07161 -0.00001 0.00562 0.00013 0.00575 1.07736 D35 -0.94619 -0.00007 0.00479 -0.00021 0.00458 -0.94162 D36 -3.08062 -0.00018 0.00513 -0.00199 0.00314 -3.07748 D37 3.06966 0.00013 0.00661 0.00080 0.00742 3.07708 D38 1.05186 0.00007 0.00578 0.00046 0.00625 1.05811 D39 -1.08257 -0.00003 0.00613 -0.00132 0.00481 -1.07775 D40 3.07497 -0.00005 -0.00017 -0.00068 -0.00084 3.07413 D41 -1.03102 -0.00006 0.00202 -0.00356 -0.00154 -1.03256 D42 1.02831 -0.00008 0.00059 -0.00192 -0.00133 1.02699 D43 -1.04925 0.00002 0.00026 -0.00239 -0.00213 -1.05138 D44 1.12794 0.00000 0.00244 -0.00527 -0.00283 1.12511 D45 -3.09591 -0.00001 0.00102 -0.00363 -0.00261 -3.09853 D46 0.94300 -0.00001 0.00037 -0.00201 -0.00165 0.94135 D47 3.12019 -0.00003 0.00255 -0.00490 -0.00235 3.11784 D48 -1.10366 -0.00004 0.00113 -0.00326 -0.00213 -1.10579 D49 -3.10246 0.00000 -0.00159 0.00253 0.00094 -3.10152 D50 1.08256 0.00013 -0.00115 0.00249 0.00134 1.08390 D51 -0.98114 -0.00008 -0.00281 0.00364 0.00083 -0.98032 Item Value Threshold Converged? Maximum Force 0.002032 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.036203 0.001800 NO RMS Displacement 0.009996 0.001200 NO Predicted change in Energy=-2.776791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.133455 -1.595811 -1.493490 2 6 0 -2.556457 -0.906061 -0.759748 3 1 0 -3.189195 -0.196390 -1.293693 4 1 0 -3.177469 -1.476188 -0.069920 5 6 0 -1.447739 -0.189531 0.009240 6 6 0 -0.521582 0.520819 -0.991647 7 1 0 -1.145394 1.131657 -1.648052 8 1 0 -0.069967 -0.241923 -1.631816 9 6 0 0.579760 1.419418 -0.427224 10 1 0 0.143724 2.227729 0.162579 11 1 0 1.093465 1.898154 -1.263234 12 6 0 1.610476 0.736660 0.446671 13 1 0 2.396271 1.426238 0.753699 14 1 0 1.170846 0.256011 1.316453 15 6 0 -2.046613 0.775811 1.021548 16 1 0 -2.566860 1.589472 0.515709 17 1 0 -1.273771 1.200411 1.660807 18 1 0 -2.756580 0.252123 1.660211 19 8 0 -0.719311 -1.143218 0.785829 20 1 0 -0.331245 -1.792854 0.197291 21 8 0 2.240956 -0.302823 -0.342662 22 8 0 3.111952 -0.976398 0.347536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092274 0.000000 3 H 1.764337 1.090453 0.000000 4 H 1.769413 1.089295 1.770774 0.000000 5 C 2.169338 1.527747 2.174937 2.157247 0.000000 6 C 2.707417 2.496092 2.778809 3.448384 1.537576 7 H 2.905037 2.632959 2.463007 3.663425 2.140927 8 H 2.471868 2.717391 3.137832 3.690460 2.143378 9 C 4.194052 3.918453 4.191256 4.756991 2.624875 10 H 4.748428 4.238195 4.370976 4.980299 2.898174 11 H 4.761704 4.630231 4.767517 5.572347 3.526377 12 C 4.818887 4.638675 5.190019 5.299809 3.225191 13 H 5.890761 5.679758 6.166213 6.337902 4.235723 14 H 4.716295 4.421969 5.101715 4.881637 2.960456 15 C 3.457969 2.502329 2.758806 2.746204 1.521611 16 H 3.790877 2.802603 2.617354 3.180263 2.161896 17 H 4.302035 3.455661 3.788004 3.712635 2.165612 18 H 3.707961 2.690286 3.018918 2.481442 2.152632 19 O 2.720283 2.412500 3.364703 2.624065 1.429411 20 H 2.479018 2.579515 3.597168 2.876225 1.962796 21 O 4.704434 4.853146 5.513831 5.550720 3.707174 22 O 5.593510 5.775975 6.557935 6.323043 4.639438 6 7 8 9 10 6 C 0.000000 7 H 1.092306 0.000000 8 H 1.093411 1.744572 0.000000 9 C 1.529382 2.132928 2.152497 0.000000 10 H 2.165274 2.478221 3.060179 1.091494 0.000000 11 H 2.139903 2.397517 2.463606 1.091785 1.744583 12 C 2.580895 3.484065 2.846335 1.514011 2.110772 13 H 3.518506 4.289357 3.815203 2.166643 2.462881 14 H 2.874329 3.862644 3.237260 2.177914 2.504811 15 C 2.538443 2.839997 3.461684 3.067736 2.764682 16 H 2.756321 2.629072 3.768335 3.289264 2.807016 17 H 2.839569 3.312062 3.790890 2.800610 2.304206 18 H 3.478472 3.783398 4.277781 4.105012 3.815453 19 O 2.442854 3.358628 2.660637 3.118683 3.535046 20 H 2.608234 3.552590 2.412320 3.396858 4.048690 21 O 2.954858 3.902453 2.646883 2.394335 3.325259 22 O 4.151824 5.152792 3.818625 3.571021 4.371615 11 12 13 14 15 11 H 0.000000 12 C 2.130762 0.000000 13 H 2.447045 1.089614 0.000000 14 H 3.058988 1.086655 1.785438 0.000000 15 C 4.042273 3.702204 4.498224 3.272492 0.000000 16 H 4.081409 4.264059 4.971515 4.048427 1.090218 17 H 3.826313 3.163555 3.787223 2.643223 1.089138 18 H 5.106740 4.558359 5.362107 3.942443 1.089125 19 O 4.090814 3.012785 4.038562 2.410829 2.345200 20 H 4.217401 3.198580 4.255760 2.776086 3.196862 21 O 2.647355 1.449509 2.053238 2.051852 4.626853 22 O 3.864184 2.280093 2.539651 2.495100 5.489564 16 17 18 19 20 16 H 0.000000 17 H 1.770508 0.000000 18 H 1.770418 1.760106 0.000000 19 O 3.309683 2.562344 2.619539 0.000000 20 H 4.066879 3.462640 3.493468 0.958645 0.000000 21 O 5.237622 4.315891 5.412470 3.277642 3.021251 22 O 6.233850 5.069295 6.137756 3.859858 3.541861 21 22 21 O 0.000000 22 O 1.299504 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 2.169489 -1.489673 1.535295 2 6 0 2.567691 -0.842295 0.750821 3 1 0 3.211530 -0.100342 1.224176 4 1 0 3.171883 -1.449343 0.077762 5 6 0 1.433669 -0.175967 -0.026362 6 6 0 0.532559 0.588058 0.957714 7 1 0 1.171496 1.238454 1.559276 8 1 0 0.103485 -0.137749 1.653881 9 6 0 -0.589250 1.448099 0.373862 10 1 0 -0.174561 2.222274 -0.274247 11 1 0 -1.081524 1.972835 1.195028 12 6 0 -1.640724 0.711704 -0.428854 13 1 0 -2.438660 1.379267 -0.752763 14 1 0 -1.223445 0.182813 -1.281480 15 6 0 1.998248 0.730949 -1.109901 16 1 0 2.528280 1.574656 -0.667409 17 1 0 1.205234 1.114665 -1.750300 18 1 0 2.692564 0.173577 -1.737160 19 8 0 0.688592 -1.176023 -0.724906 20 1 0 0.320959 -1.791690 -0.088666 21 8 0 -2.242844 -0.282343 0.437401 22 8 0 -3.129484 -0.998263 -0.187130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7863058 0.9126851 0.8424437 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 500.2436746859 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 = 500.2281757717 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000303 -0.000878 -0.000732 Ang= -0.14 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) = -462.045630821 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 0.000049042 -0.000033660 0.000022596 2 6 0.000047187 0.000010804 0.000030071 3 1 -0.000002509 0.000078255 0.000012421 4 1 -0.000018668 -0.000037098 0.000078632 5 6 0.000197587 -0.000010971 0.000025671 6 6 -0.000056428 -0.000038895 -0.000111797 7 1 -0.000019157 0.000029630 -0.000025763 8 1 0.000022273 -0.000048612 -0.000044092 9 6 0.000039799 -0.000027634 -0.000053352 10 1 0.000021406 0.000024687 0.000048596 11 1 0.000027696 -0.000004925 -0.000019272 12 6 0.000046199 -0.000005612 0.000103559 13 1 0.000052725 0.000073052 0.000037734 14 1 -0.000039663 0.000008248 0.000061577 15 6 0.000031511 -0.000000600 0.000021927 16 1 -0.000051616 0.000014142 -0.000049011 17 1 0.000011922 -0.000023859 0.000034309 18 1 -0.000046098 -0.000043288 0.000032906 19 8 -0.000436726 0.000009964 0.000165544 20 1 0.000214990 0.000024998 -0.000202148 21 8 -0.000573531 0.000338581 -0.000682455 22 8 0.000482057 -0.000337206 0.000512347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682455 RMS 0.000172347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770986 RMS 0.000095800 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= -3.03D-05 DEPred=-2.78D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 7.1352D-01 1.6429D-01 Trust test= 1.09D+00 RLast= 5.48D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00231 0.00272 0.00357 0.00413 0.00551 Eigenvalues --- 0.00738 0.00831 0.03196 0.03371 0.04489 Eigenvalues --- 0.04679 0.04869 0.05322 0.05405 0.05476 Eigenvalues --- 0.05548 0.05586 0.05655 0.06018 0.07192 Eigenvalues --- 0.08885 0.09131 0.11338 0.12644 0.12787 Eigenvalues --- 0.13541 0.15874 0.15985 0.15996 0.16000 Eigenvalues --- 0.16000 0.16015 0.16178 0.16575 0.16689 Eigenvalues --- 0.21913 0.23130 0.24872 0.26096 0.28470 Eigenvalues --- 0.29145 0.29646 0.30326 0.32699 0.33890 Eigenvalues --- 0.33954 0.34000 0.34038 0.34131 0.34219 Eigenvalues --- 0.34276 0.34296 0.34357 0.34378 0.34725 Eigenvalues --- 0.35493 0.37519 0.39912 0.52505 0.55847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.23864702D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12457 -0.10104 -0.02089 -0.00264 Iteration 1 RMS(Cart)= 0.00637547 RMS(Int)= 0.00002453 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06410 0.00002 0.00013 0.00015 0.00028 2.06437 R2 2.06066 0.00005 0.00014 0.00023 0.00037 2.06103 R3 2.05847 0.00008 0.00011 0.00032 0.00043 2.05890 R4 2.88702 -0.00013 0.00033 -0.00022 0.00011 2.88714 R5 2.90560 0.00011 0.00007 0.00072 0.00078 2.90638 R6 2.87543 0.00001 0.00022 0.00029 0.00052 2.87595 R7 2.70120 -0.00016 0.00008 -0.00065 -0.00057 2.70062 R8 2.06416 0.00004 0.00014 0.00020 0.00034 2.06450 R9 2.06625 0.00007 0.00015 0.00032 0.00048 2.06673 R10 2.89011 0.00008 0.00012 0.00049 0.00062 2.89073 R11 2.06263 0.00004 0.00016 0.00019 0.00035 2.06298 R12 2.06317 0.00003 0.00015 0.00016 0.00031 2.06349 R13 2.86107 -0.00003 0.00011 0.00005 0.00017 2.86123 R14 2.05907 0.00009 0.00018 0.00045 0.00063 2.05971 R15 2.05348 0.00006 0.00019 0.00034 0.00052 2.05400 R16 2.73918 0.00005 0.00009 -0.00011 -0.00002 2.73915 R17 2.06021 0.00006 0.00012 0.00025 0.00037 2.06059 R18 2.05817 0.00002 0.00016 0.00015 0.00032 2.05849 R19 2.05815 0.00007 0.00013 0.00030 0.00044 2.05859 R20 1.81158 0.00019 0.00021 0.00049 0.00070 1.81228 R21 2.45571 0.00077 0.00025 0.00122 0.00148 2.45718 A1 1.88258 0.00007 0.00001 0.00065 0.00066 1.88323 A2 1.89197 0.00003 -0.00005 0.00000 -0.00005 1.89192 A3 1.93184 -0.00004 0.00009 -0.00017 -0.00008 1.93176 A4 1.89643 0.00005 -0.00004 0.00026 0.00023 1.89665 A5 1.94157 -0.00007 0.00010 -0.00031 -0.00021 1.94136 A6 1.91819 -0.00004 -0.00012 -0.00040 -0.00051 1.91768 A7 1.90304 -0.00003 0.00009 -0.00033 -0.00024 1.90279 A8 1.92495 -0.00005 0.00014 -0.00064 -0.00050 1.92444 A9 1.90750 -0.00003 0.00027 -0.00081 -0.00055 1.90695 A10 1.95740 0.00010 -0.00035 0.00099 0.00064 1.95804 A11 1.93364 0.00003 -0.00006 0.00071 0.00064 1.93429 A12 1.83631 -0.00002 -0.00007 0.00006 -0.00001 1.83629 A13 1.88130 0.00000 0.00006 0.00029 0.00035 1.88165 A14 1.88350 -0.00003 0.00013 -0.00038 -0.00025 1.88325 A15 2.05440 0.00006 -0.00046 0.00026 -0.00020 2.05420 A16 1.84850 0.00001 0.00007 -0.00015 -0.00007 1.84843 A17 1.88017 -0.00002 0.00008 0.00010 0.00019 1.88036 A18 1.90552 -0.00002 0.00016 -0.00016 0.00000 1.90552 A19 1.92502 0.00005 -0.00001 0.00038 0.00037 1.92539 A20 1.89007 -0.00001 0.00005 0.00000 0.00004 1.89011 A21 2.02451 -0.00001 -0.00008 -0.00003 -0.00010 2.02440 A22 1.85148 0.00000 0.00011 0.00019 0.00031 1.85178 A23 1.86923 -0.00004 -0.00024 -0.00060 -0.00085 1.86839 A24 1.89589 0.00001 0.00019 0.00008 0.00027 1.89616 A25 1.94788 0.00003 -0.00003 0.00007 0.00004 1.94792 A26 1.96714 -0.00001 0.00005 -0.00025 -0.00020 1.96694 A27 1.88094 -0.00013 -0.00019 -0.00050 -0.00069 1.88025 A28 1.92426 -0.00001 -0.00015 -0.00036 -0.00051 1.92375 A29 1.86879 0.00006 0.00019 0.00069 0.00088 1.86968 A30 1.86988 0.00006 0.00014 0.00041 0.00055 1.87043 A31 1.93117 -0.00003 0.00000 -0.00014 -0.00014 1.93103 A32 1.93749 0.00001 -0.00007 0.00012 0.00005 1.93755 A33 1.91945 -0.00002 0.00011 -0.00012 -0.00001 1.91944 A34 1.89651 0.00004 -0.00004 0.00044 0.00041 1.89692 A35 1.89639 0.00001 -0.00004 -0.00019 -0.00023 1.89616 A36 1.88161 0.00000 0.00003 -0.00012 -0.00009 1.88151 A37 1.90168 -0.00015 0.00011 -0.00068 -0.00057 1.90111 A38 1.95413 -0.00031 -0.00015 -0.00101 -0.00117 1.95297 D1 0.97807 -0.00001 0.00032 0.00118 0.00150 0.97957 D2 3.13461 0.00006 0.00003 0.00177 0.00181 3.13642 D3 -1.13791 -0.00001 0.00018 0.00101 0.00120 -1.13671 D4 -1.11469 -0.00003 0.00019 0.00068 0.00087 -1.11382 D5 1.04184 0.00004 -0.00010 0.00128 0.00118 1.04302 D6 3.05251 -0.00002 0.00005 0.00052 0.00057 3.05308 D7 3.06739 -0.00002 0.00025 0.00081 0.00106 3.06845 D8 -1.05926 0.00005 -0.00004 0.00141 0.00137 -1.05789 D9 0.95141 -0.00002 0.00011 0.00065 0.00076 0.95217 D10 0.90736 0.00000 -0.00039 -0.00006 -0.00045 0.90692 D11 -1.08187 0.00001 -0.00057 0.00015 -0.00041 -1.08228 D12 3.03641 0.00002 -0.00055 0.00050 -0.00006 3.03635 D13 -1.22977 0.00002 -0.00039 0.00032 -0.00007 -1.22983 D14 3.06418 0.00003 -0.00057 0.00054 -0.00003 3.06415 D15 0.89927 0.00004 -0.00055 0.00088 0.00033 0.89960 D16 3.00733 -0.00004 -0.00004 -0.00084 -0.00088 3.00645 D17 1.01810 -0.00003 -0.00022 -0.00062 -0.00084 1.01725 D18 -1.14681 -0.00002 -0.00021 -0.00028 -0.00049 -1.14730 D19 -1.15800 0.00000 0.00088 -0.00062 0.00026 -1.15774 D20 3.01800 -0.00003 0.00097 -0.00117 -0.00020 3.01780 D21 0.93719 -0.00002 0.00091 -0.00102 -0.00011 0.93707 D22 0.96665 -0.00001 0.00085 -0.00082 0.00003 0.96668 D23 -1.14053 -0.00005 0.00094 -0.00137 -0.00043 -1.14096 D24 3.06183 -0.00004 0.00088 -0.00122 -0.00034 3.06149 D25 3.07011 0.00006 0.00054 0.00062 0.00116 3.07127 D26 0.96293 0.00003 0.00063 0.00007 0.00070 0.96363 D27 -1.11789 0.00004 0.00056 0.00022 0.00079 -1.11710 D28 1.05484 0.00013 0.00164 0.01539 0.01703 1.07188 D29 -1.04247 0.00017 0.00140 0.01588 0.01728 -1.02518 D30 3.12168 0.00005 0.00190 0.01427 0.01617 3.13785 D31 -1.05226 -0.00001 0.00068 -0.00698 -0.00630 -1.05856 D32 -3.07124 -0.00004 0.00052 -0.00742 -0.00689 -3.07813 D33 1.07609 -0.00004 0.00030 -0.00750 -0.00720 1.06888 D34 1.07736 0.00002 0.00050 -0.00633 -0.00582 1.07153 D35 -0.94162 -0.00001 0.00035 -0.00676 -0.00642 -0.94803 D36 -3.07748 -0.00001 0.00012 -0.00685 -0.00673 -3.08421 D37 3.07708 0.00001 0.00072 -0.00653 -0.00581 3.07127 D38 1.05811 -0.00002 0.00056 -0.00696 -0.00640 1.05171 D39 -1.07775 -0.00002 0.00033 -0.00705 -0.00671 -1.08447 D40 3.07413 -0.00001 0.00010 -0.00241 -0.00231 3.07182 D41 -1.03256 -0.00001 -0.00008 -0.00303 -0.00311 -1.03567 D42 1.02699 -0.00003 0.00001 -0.00299 -0.00299 1.02400 D43 -1.05138 0.00001 -0.00015 -0.00241 -0.00256 -1.05394 D44 1.12511 0.00001 -0.00033 -0.00303 -0.00336 1.12175 D45 -3.09853 -0.00001 -0.00025 -0.00299 -0.00324 -3.10176 D46 0.94135 0.00000 -0.00005 -0.00245 -0.00250 0.93884 D47 3.11784 -0.00001 -0.00023 -0.00307 -0.00330 3.11454 D48 -1.10579 -0.00002 -0.00015 -0.00303 -0.00318 -1.10897 D49 -3.10152 0.00003 0.00016 0.00238 0.00254 -3.09898 D50 1.08390 0.00003 0.00019 0.00219 0.00238 1.08628 D51 -0.98032 -0.00002 0.00020 0.00204 0.00224 -0.97808 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.026375 0.001800 NO RMS Displacement 0.006374 0.001200 NO Predicted change in Energy=-5.031588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.134842 -1.595327 -1.494326 2 6 0 -2.556482 -0.905725 -0.759445 3 1 0 -3.190107 -0.195108 -1.291477 4 1 0 -3.176205 -1.476254 -0.068431 5 6 0 -1.446152 -0.190130 0.008204 6 6 0 -0.522462 0.522204 -0.994191 7 1 0 -1.147930 1.133712 -1.648693 8 1 0 -0.071933 -0.239842 -1.636383 9 6 0 0.580123 1.420457 -0.430762 10 1 0 0.145186 2.231638 0.156248 11 1 0 1.096430 1.895344 -1.267580 12 6 0 1.607568 0.738271 0.447573 13 1 0 2.395935 1.426637 0.751909 14 1 0 1.165165 0.264328 1.319972 15 6 0 -2.043774 0.773017 1.023749 16 1 0 -2.565990 1.587165 0.520302 17 1 0 -1.269881 1.196963 1.662453 18 1 0 -2.752237 0.247482 1.662960 19 8 0 -0.716541 -1.145205 0.781414 20 1 0 -0.317287 -1.785131 0.189127 21 8 0 2.233619 -0.307925 -0.336376 22 8 0 3.099612 -0.983266 0.359837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092420 0.000000 3 H 1.765035 1.090649 0.000000 4 H 1.769687 1.089523 1.771262 0.000000 5 C 2.169440 1.527807 2.174989 2.157098 0.000000 6 C 2.708107 2.496262 2.778353 3.448654 1.537991 7 H 2.906110 2.633265 2.462489 3.663748 2.141682 8 H 2.472471 2.717610 3.137510 3.691028 2.143738 9 C 4.194897 3.918858 4.191123 4.757333 2.625352 10 H 4.750640 4.240348 4.371405 4.983029 2.901591 11 H 4.762070 4.631194 4.769168 5.573243 3.527258 12 C 4.818950 4.636694 5.187791 5.296684 3.221828 13 H 5.891161 5.678955 6.165172 6.336283 4.234225 14 H 4.718966 4.420821 5.098936 4.879015 2.957405 15 C 3.458040 2.502163 2.758915 2.744900 1.521885 16 H 3.791156 2.802203 2.616975 3.178601 2.162189 17 H 4.302359 3.455753 3.788249 3.711620 2.166019 18 H 3.707503 2.690028 3.019323 2.479663 2.153040 19 O 2.719040 2.411842 3.364237 2.623315 1.429109 20 H 2.484661 2.585950 3.601868 2.887066 1.962420 21 O 4.699117 4.845763 5.508334 5.541027 3.697745 22 O 5.586775 5.766299 6.550466 6.309702 4.627816 6 7 8 9 10 6 C 0.000000 7 H 1.092486 0.000000 8 H 1.093664 1.744870 0.000000 9 C 1.529707 2.133482 2.152974 0.000000 10 H 2.165970 2.476974 3.060863 1.091680 0.000000 11 H 2.140342 2.400517 2.461728 1.091950 1.745064 12 C 2.581161 3.484749 2.849614 1.514098 2.110350 13 H 3.519077 4.290416 3.817259 2.167007 2.463475 14 H 2.875750 3.862540 3.244170 2.178068 2.502982 15 C 2.539562 2.841580 3.462707 3.069139 2.769779 16 H 2.757506 2.630789 3.769558 3.290948 2.810401 17 H 2.841073 3.313995 3.792336 2.802501 2.311194 18 H 3.479629 3.785003 4.278689 4.106600 3.821271 19 O 2.443499 3.359312 2.661004 3.119828 3.540688 20 H 2.601178 3.547843 2.404288 3.386060 4.043438 21 O 2.952594 3.903250 2.647682 2.393797 3.324697 22 O 4.149609 5.153388 3.820507 3.570820 4.371005 11 12 13 14 15 11 H 0.000000 12 C 2.131157 0.000000 13 H 2.446781 1.089950 0.000000 14 H 3.059471 1.086933 1.785623 0.000000 15 C 4.046070 3.696686 4.495790 3.262484 0.000000 16 H 4.087153 4.259636 4.969920 4.038675 1.090415 17 H 3.830439 3.156905 3.784183 2.629934 1.089305 18 H 5.110358 4.552575 5.359486 3.932425 1.089357 19 O 4.090253 3.010052 4.037666 2.411980 2.345175 20 H 4.203151 3.184245 4.241904 2.770697 3.197103 21 O 2.648534 1.449497 2.054123 2.052452 4.616759 22 O 3.866215 2.279820 2.540967 2.494080 5.475374 16 17 18 19 20 16 H 0.000000 17 H 1.771064 0.000000 18 H 1.770623 1.760368 0.000000 19 O 3.309756 2.562844 2.619305 0.000000 20 H 4.066782 3.459915 3.497525 0.959016 0.000000 21 O 5.230823 4.305174 5.400424 3.264036 2.994229 22 O 6.223497 5.053976 6.120213 3.842782 3.513877 21 22 21 O 0.000000 22 O 1.300286 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 2.171490 -1.480826 1.540874 2 6 0 2.567137 -0.838246 0.750978 3 1 0 3.213246 -0.093319 1.216964 4 1 0 3.168242 -1.449856 0.078917 5 6 0 1.430418 -0.176273 -0.026105 6 6 0 0.534309 0.595817 0.956892 7 1 0 1.176486 1.249619 1.551599 8 1 0 0.107310 -0.125053 1.659830 9 6 0 -0.589321 1.453116 0.371658 10 1 0 -0.176461 2.226491 -0.278881 11 1 0 -1.082143 1.978873 1.192062 12 6 0 -1.639773 0.713341 -0.429452 13 1 0 -2.440404 1.378611 -0.752559 14 1 0 -1.221912 0.186043 -1.283133 15 6 0 1.992063 0.721916 -1.118783 16 1 0 2.525440 1.568016 -0.684468 17 1 0 1.196977 1.102033 -1.759044 18 1 0 2.683228 0.158769 -1.744766 19 8 0 0.682195 -1.180812 -0.714159 20 1 0 0.304330 -1.782841 -0.070350 21 8 0 -2.236499 -0.282574 0.438369 22 8 0 -3.120050 -1.003437 -0.186481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7798964 0.9160279 0.8448317 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 500.4289565684 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 = 500.4134354158 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002489 -0.000462 -0.000077 Ang= 0.29 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) = -462.045636959 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 -0.000017966 0.000054927 0.000081560 2 6 -0.000044668 -0.000010048 0.000009315 3 1 0.000042517 -0.000038532 0.000039634 4 1 0.000057381 0.000029586 -0.000052534 5 6 0.000019444 0.000115144 -0.000066864 6 6 -0.000045245 -0.000041915 0.000056764 7 1 0.000054995 -0.000048689 0.000072795 8 1 -0.000034729 0.000060327 0.000050239 9 6 -0.000021118 0.000061187 -0.000011339 10 1 -0.000018061 -0.000053571 -0.000058285 11 1 -0.000042819 -0.000039063 0.000070731 12 6 -0.000025256 0.000086224 0.000069435 13 1 -0.000057332 -0.000100103 -0.000087350 14 1 0.000062499 0.000012744 -0.000124331 15 6 0.000049207 0.000045850 -0.000031359 16 1 0.000022635 -0.000064133 0.000029793 17 1 -0.000060575 -0.000021038 -0.000054209 18 1 0.000066225 0.000009472 -0.000059804 19 8 -0.000112009 -0.000226316 -0.000089374 20 1 0.000044104 0.000179495 0.000082948 21 8 -0.000052379 0.000084039 0.000006300 22 8 0.000113150 -0.000095588 0.000065935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226316 RMS 0.000069068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161239 RMS 0.000051998 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= -6.14D-06 DEPred=-5.03D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 7.1352D-01 1.1054D-01 Trust test= 1.22D+00 RLast= 3.68D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00254 0.00275 0.00301 0.00382 0.00428 Eigenvalues --- 0.00631 0.00806 0.03199 0.03400 0.04508 Eigenvalues --- 0.04679 0.04889 0.05333 0.05459 0.05481 Eigenvalues --- 0.05547 0.05589 0.05655 0.06024 0.07264 Eigenvalues --- 0.08944 0.09131 0.11364 0.12731 0.12857 Eigenvalues --- 0.13543 0.15911 0.15988 0.15997 0.16000 Eigenvalues --- 0.16012 0.16050 0.16283 0.16577 0.16878 Eigenvalues --- 0.22331 0.23240 0.25220 0.27614 0.28400 Eigenvalues --- 0.29200 0.29885 0.30542 0.32357 0.33908 Eigenvalues --- 0.33966 0.34001 0.34028 0.34133 0.34231 Eigenvalues --- 0.34288 0.34355 0.34367 0.34461 0.34788 Eigenvalues --- 0.37394 0.39325 0.41446 0.52498 0.56589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.36183954D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23163 -0.09533 -0.07978 -0.02658 -0.02994 Iteration 1 RMS(Cart)= 0.00350666 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00010 0.00018 -0.00031 -0.00013 2.06425 R2 2.06103 -0.00007 0.00020 -0.00017 0.00003 2.06106 R3 2.05890 -0.00008 0.00020 -0.00022 -0.00002 2.05888 R4 2.88714 -0.00008 0.00047 -0.00041 0.00006 2.88720 R5 2.90638 -0.00015 0.00047 -0.00064 -0.00018 2.90621 R6 2.87595 -0.00013 0.00044 -0.00050 -0.00005 2.87589 R7 2.70062 -0.00001 -0.00022 -0.00037 -0.00060 2.70003 R8 2.06450 -0.00010 0.00019 -0.00031 -0.00012 2.06438 R9 2.06673 -0.00009 0.00025 -0.00021 0.00004 2.06677 R10 2.89073 -0.00008 0.00034 -0.00035 -0.00002 2.89071 R11 2.06298 -0.00006 0.00021 -0.00017 0.00004 2.06302 R12 2.06349 -0.00009 0.00021 -0.00028 -0.00008 2.06341 R13 2.86123 0.00000 0.00027 -0.00012 0.00015 2.86138 R14 2.05971 -0.00013 0.00034 -0.00030 0.00003 2.05974 R15 2.05400 -0.00013 0.00031 -0.00031 0.00000 2.05400 R16 2.73915 0.00000 -0.00018 -0.00024 -0.00042 2.73873 R17 2.06059 -0.00007 0.00019 -0.00019 0.00000 2.06058 R18 2.05849 -0.00008 0.00021 -0.00022 -0.00001 2.05848 R19 2.05859 -0.00008 0.00022 -0.00021 0.00001 2.05860 R20 1.81228 -0.00015 0.00032 -0.00023 0.00009 1.81237 R21 2.45718 0.00016 0.00026 0.00045 0.00071 2.45790 A1 1.88323 0.00002 0.00013 0.00038 0.00051 1.88375 A2 1.89192 0.00000 -0.00011 -0.00009 -0.00020 1.89172 A3 1.93176 -0.00003 0.00007 -0.00030 -0.00023 1.93153 A4 1.89665 0.00001 -0.00001 0.00023 0.00022 1.89687 A5 1.94136 0.00000 0.00011 -0.00004 0.00007 1.94143 A6 1.91768 0.00000 -0.00019 -0.00016 -0.00036 1.91732 A7 1.90279 0.00001 -0.00003 -0.00012 -0.00015 1.90264 A8 1.92444 0.00000 -0.00006 -0.00019 -0.00025 1.92419 A9 1.90695 -0.00003 0.00013 -0.00032 -0.00018 1.90677 A10 1.95804 -0.00003 -0.00020 -0.00016 -0.00036 1.95768 A11 1.93429 0.00002 0.00016 0.00052 0.00068 1.93496 A12 1.83629 0.00002 0.00001 0.00027 0.00028 1.83657 A13 1.88165 -0.00005 0.00010 -0.00040 -0.00030 1.88135 A14 1.88325 -0.00002 0.00002 0.00019 0.00021 1.88345 A15 2.05420 0.00011 -0.00026 0.00029 0.00003 2.05423 A16 1.84843 0.00002 -0.00006 0.00003 -0.00003 1.84840 A17 1.88036 -0.00003 0.00012 -0.00030 -0.00018 1.88017 A18 1.90552 -0.00003 0.00011 0.00016 0.00026 1.90579 A19 1.92539 -0.00006 -0.00002 -0.00025 -0.00027 1.92512 A20 1.89011 -0.00001 0.00006 -0.00017 -0.00011 1.89000 A21 2.02440 0.00006 0.00000 0.00019 0.00020 2.02460 A22 1.85178 0.00001 0.00010 0.00012 0.00023 1.85201 A23 1.86839 0.00003 -0.00033 0.00031 -0.00003 1.86836 A24 1.89616 -0.00004 0.00021 -0.00021 0.00000 1.89616 A25 1.94792 -0.00002 -0.00009 -0.00003 -0.00013 1.94780 A26 1.96694 0.00000 0.00000 0.00013 0.00013 1.96708 A27 1.88025 0.00012 -0.00006 0.00029 0.00024 1.88048 A28 1.92375 0.00003 -0.00045 0.00020 -0.00025 1.92350 A29 1.86968 -0.00007 0.00036 -0.00036 0.00000 1.86968 A30 1.87043 -0.00007 0.00028 -0.00027 0.00002 1.87045 A31 1.93103 0.00000 0.00000 -0.00006 -0.00005 1.93098 A32 1.93755 0.00002 -0.00002 0.00011 0.00009 1.93764 A33 1.91944 -0.00005 0.00018 -0.00040 -0.00022 1.91923 A34 1.89692 0.00000 0.00002 0.00022 0.00023 1.89715 A35 1.89616 0.00002 -0.00014 0.00001 -0.00013 1.89603 A36 1.88151 0.00002 -0.00005 0.00013 0.00008 1.88159 A37 1.90111 -0.00001 0.00032 -0.00026 0.00006 1.90117 A38 1.95297 0.00006 0.00008 -0.00017 -0.00009 1.95288 D1 0.97957 0.00002 0.00028 0.00037 0.00065 0.98022 D2 3.13642 -0.00001 -0.00003 -0.00004 -0.00007 3.13635 D3 -1.13671 0.00000 0.00003 0.00000 0.00003 -1.13668 D4 -1.11382 0.00001 0.00000 0.00011 0.00011 -1.11372 D5 1.04302 -0.00001 -0.00031 -0.00030 -0.00061 1.04241 D6 3.05308 0.00000 -0.00026 -0.00026 -0.00052 3.05256 D7 3.06845 0.00000 0.00006 -0.00004 0.00002 3.06847 D8 -1.05789 -0.00002 -0.00025 -0.00044 -0.00069 -1.05859 D9 0.95217 -0.00001 -0.00020 -0.00041 -0.00060 0.95156 D10 0.90692 0.00001 -0.00068 0.00119 0.00051 0.90742 D11 -1.08228 0.00002 -0.00067 0.00125 0.00059 -1.08170 D12 3.03635 0.00000 -0.00063 0.00066 0.00003 3.03638 D13 -1.22983 0.00001 -0.00045 0.00162 0.00117 -1.22867 D14 3.06415 0.00002 -0.00044 0.00169 0.00125 3.06540 D15 0.89960 0.00000 -0.00040 0.00110 0.00070 0.90030 D16 3.00645 -0.00001 -0.00044 0.00104 0.00060 3.00706 D17 1.01725 0.00000 -0.00042 0.00111 0.00068 1.01794 D18 -1.14730 -0.00002 -0.00038 0.00052 0.00013 -1.14717 D19 -1.15774 0.00001 0.00044 0.00288 0.00332 -1.15442 D20 3.01780 0.00000 0.00044 0.00257 0.00300 3.02081 D21 0.93707 0.00000 0.00039 0.00260 0.00299 0.94006 D22 0.96668 0.00000 0.00022 0.00248 0.00270 0.96938 D23 -1.14096 -0.00001 0.00022 0.00217 0.00239 -1.13858 D24 3.06149 -0.00001 0.00017 0.00220 0.00237 3.06386 D25 3.07127 0.00003 0.00031 0.00320 0.00350 3.07478 D26 0.96363 0.00002 0.00030 0.00289 0.00319 0.96682 D27 -1.11710 0.00002 0.00026 0.00291 0.00317 -1.11393 D28 1.07188 0.00008 0.00687 0.01321 0.02008 1.09195 D29 -1.02518 0.00007 0.00672 0.01324 0.01996 -1.00523 D30 3.13785 0.00008 0.00687 0.01298 0.01985 -3.12549 D31 -1.05856 0.00000 -0.00160 0.00426 0.00266 -1.05590 D32 -3.07813 0.00003 -0.00175 0.00434 0.00260 -3.07553 D33 1.06888 0.00005 -0.00207 0.00462 0.00255 1.07143 D34 1.07153 -0.00001 -0.00156 0.00369 0.00213 1.07366 D35 -0.94803 0.00001 -0.00170 0.00377 0.00207 -0.94597 D36 -3.08421 0.00003 -0.00203 0.00405 0.00202 -3.08219 D37 3.07127 -0.00002 -0.00151 0.00365 0.00213 3.07341 D38 1.05171 0.00000 -0.00166 0.00373 0.00207 1.05378 D39 -1.08447 0.00002 -0.00198 0.00400 0.00202 -1.08244 D40 3.07182 -0.00001 -0.00065 -0.00143 -0.00209 3.06974 D41 -1.03567 0.00001 -0.00132 -0.00109 -0.00241 -1.03808 D42 1.02400 0.00001 -0.00101 -0.00115 -0.00216 1.02184 D43 -1.05394 -0.00002 -0.00095 -0.00138 -0.00233 -1.05627 D44 1.12175 0.00000 -0.00162 -0.00104 -0.00265 1.11910 D45 -3.10176 0.00000 -0.00131 -0.00110 -0.00240 -3.10417 D46 0.93884 -0.00001 -0.00090 -0.00118 -0.00208 0.93677 D47 3.11454 0.00001 -0.00156 -0.00084 -0.00240 3.11214 D48 -1.10897 0.00001 -0.00125 -0.00090 -0.00215 -1.11113 D49 -3.09898 -0.00001 0.00100 0.00066 0.00167 -3.09731 D50 1.08628 -0.00001 0.00094 0.00074 0.00169 1.08796 D51 -0.97808 0.00002 0.00113 0.00084 0.00197 -0.97611 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.023510 0.001800 NO RMS Displacement 0.003510 0.001200 NO Predicted change in Energy=-2.865557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.134840 -1.595796 -1.493858 2 6 0 -2.557073 -0.905679 -0.759903 3 1 0 -3.190101 -0.194986 -1.292575 4 1 0 -3.177255 -1.475877 -0.069044 5 6 0 -1.447131 -0.190312 0.008581 6 6 0 -0.522680 0.521627 -0.993250 7 1 0 -1.147762 1.133469 -1.647702 8 1 0 -0.072264 -0.240413 -1.635569 9 6 0 0.579791 1.419656 -0.429266 10 1 0 0.144553 2.229382 0.159564 11 1 0 1.094909 1.896287 -1.265773 12 6 0 1.608672 0.736885 0.447069 13 1 0 2.397814 1.425011 0.749997 14 1 0 1.167892 0.263176 1.320416 15 6 0 -2.045623 0.773656 1.022790 16 1 0 -2.569680 1.585907 0.518196 17 1 0 -1.272075 1.199979 1.660320 18 1 0 -2.752842 0.247933 1.663233 19 8 0 -0.719194 -1.145391 0.782778 20 1 0 -0.304847 -1.775401 0.190153 21 8 0 2.232895 -0.309390 -0.337823 22 8 0 3.098653 -0.986418 0.357751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092352 0.000000 3 H 1.765322 1.090665 0.000000 4 H 1.769493 1.089512 1.771405 0.000000 5 C 2.169252 1.527838 2.175080 2.156857 0.000000 6 C 2.707979 2.496079 2.778177 3.448325 1.537899 7 H 2.906351 2.632959 2.462125 3.663289 2.141329 8 H 2.472118 2.717287 3.136976 3.690710 2.143828 9 C 4.194702 3.918727 4.190997 4.757022 2.625284 10 H 4.749887 4.239435 4.371063 4.981527 2.900202 11 H 4.762137 4.630755 4.768171 5.572704 3.527016 12 C 4.818971 4.637697 5.188735 5.297904 3.223336 13 H 5.891104 5.680037 6.166141 6.337773 4.235867 14 H 4.720589 4.423722 5.101936 4.882131 2.960559 15 C 3.457713 2.501947 2.758444 2.744647 1.521856 16 H 3.789549 2.800303 2.614459 3.176242 2.162123 17 H 4.302274 3.455791 3.787392 3.712225 2.166055 18 H 3.707895 2.690860 3.020625 2.480409 2.152861 19 O 2.718453 2.411457 3.363888 2.622381 1.428793 20 H 2.493396 2.594523 3.608447 2.899590 1.962215 21 O 4.697698 4.845360 5.507589 5.540998 3.698212 22 O 5.584733 5.765666 6.549685 6.309417 4.628159 6 7 8 9 10 6 C 0.000000 7 H 1.092421 0.000000 8 H 1.093688 1.744819 0.000000 9 C 1.529698 2.133290 2.153177 0.000000 10 H 2.165781 2.477360 3.060947 1.091701 0.000000 11 H 2.140223 2.399444 2.462626 1.091910 1.745198 12 C 2.581379 3.484720 2.849217 1.514178 2.110416 13 H 3.519133 4.290112 3.816523 2.167002 2.464307 14 H 2.877131 3.863857 3.244909 2.178232 2.502153 15 C 2.539152 2.840272 3.462564 3.068971 2.767882 16 H 2.758146 2.630146 3.769779 3.293098 2.812426 17 H 2.839575 3.311025 3.791722 2.800720 2.306246 18 H 3.479286 3.784540 4.278559 4.105841 3.818646 19 O 2.443735 3.359182 2.661936 3.120236 3.538862 20 H 2.593113 3.542561 2.396569 3.372632 4.030035 21 O 2.951842 3.902111 2.646255 2.393891 3.324746 22 O 4.148911 5.152456 3.818974 3.571170 4.371196 11 12 13 14 15 11 H 0.000000 12 C 2.131196 0.000000 13 H 2.446016 1.089967 0.000000 14 H 3.059535 1.086932 1.785482 0.000000 15 C 4.044844 3.699552 4.499201 3.267393 0.000000 16 H 4.087554 4.264332 4.975502 4.045074 1.090413 17 H 3.827463 3.159927 3.787798 2.635636 1.089299 18 H 5.108947 4.554222 5.361788 3.935723 1.089362 19 O 4.091373 3.012411 4.040270 2.415411 2.345157 20 H 4.190504 3.168460 4.226161 2.757217 3.197073 21 O 2.649739 1.449276 2.053947 2.052272 4.618439 22 O 3.867921 2.279867 2.541658 2.493200 5.477565 16 17 18 19 20 16 H 0.000000 17 H 1.771205 0.000000 18 H 1.770545 1.760418 0.000000 19 O 3.309726 2.564472 2.617685 0.000000 20 H 4.066383 3.456849 3.500931 0.959062 0.000000 21 O 5.233512 4.307619 5.401149 3.266416 2.977932 22 O 6.226765 5.057695 6.121103 3.844721 3.497769 21 22 21 O 0.000000 22 O 1.300664 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 2.169257 -1.483978 1.539389 2 6 0 2.566267 -0.840130 0.751306 3 1 0 3.212085 -0.096069 1.219110 4 1 0 3.167718 -1.450979 0.078879 5 6 0 1.430664 -0.176766 -0.026283 6 6 0 0.533868 0.594288 0.956756 7 1 0 1.175831 1.247287 1.552458 8 1 0 0.106227 -0.127136 1.658769 9 6 0 -0.588865 1.452759 0.371544 10 1 0 -0.174982 2.225085 -0.279626 11 1 0 -1.080517 1.979572 1.191919 12 6 0 -1.640834 0.714167 -0.428819 13 1 0 -2.441631 1.380190 -0.750014 14 1 0 -1.224609 0.187797 -1.283871 15 6 0 1.994251 0.723279 -1.116390 16 1 0 2.529876 1.566693 -0.679629 17 1 0 1.200048 1.107127 -1.755510 18 1 0 2.684033 0.160171 -1.743942 19 8 0 0.683723 -1.180053 -0.716892 20 1 0 0.290081 -1.772730 -0.073790 21 8 0 -2.236710 -0.282420 0.438444 22 8 0 -3.120204 -1.003603 -0.186905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7802982 0.9157971 0.8445955 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 500.4205789723 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 = 500.4050524954 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000548 0.000120 0.000126 Ang= -0.07 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) = -462.045639538 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -0.000028206 0.000046697 0.000055108 2 6 -0.000036541 -0.000036311 0.000027835 3 1 0.000040182 -0.000056090 0.000027766 4 1 0.000041292 0.000033196 -0.000065113 5 6 -0.000108410 0.000245970 -0.000158001 6 6 -0.000013818 -0.000043450 0.000111957 7 1 0.000043919 -0.000050842 0.000043495 8 1 -0.000027938 0.000072460 0.000032007 9 6 -0.000002884 0.000047376 -0.000007581 10 1 0.000030392 -0.000049229 -0.000089347 11 1 -0.000027628 -0.000025117 0.000062365 12 6 -0.000054608 0.000188119 0.000135458 13 1 -0.000071636 -0.000099342 -0.000078649 14 1 0.000005502 0.000010105 -0.000113472 15 6 0.000024458 0.000010708 0.000011278 16 1 0.000032038 -0.000059266 0.000036462 17 1 -0.000081333 -0.000028346 -0.000036862 18 1 0.000061700 0.000016840 -0.000050637 19 8 0.000160609 -0.000240538 -0.000049058 20 1 -0.000068154 0.000113309 0.000107114 21 8 0.000167764 -0.000162369 0.000098006 22 8 -0.000086698 0.000066120 -0.000100133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245970 RMS 0.000085310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170056 RMS 0.000048646 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= -2.58D-06 DEPred=-2.87D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 7.1352D-01 1.1180D-01 Trust test= 9.00D-01 RLast= 3.73D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00272 0.00375 0.00396 0.00450 Eigenvalues --- 0.00673 0.00808 0.03198 0.03407 0.04573 Eigenvalues --- 0.04692 0.04886 0.05352 0.05471 0.05486 Eigenvalues --- 0.05548 0.05591 0.05657 0.06043 0.07297 Eigenvalues --- 0.08949 0.09134 0.11389 0.12718 0.12866 Eigenvalues --- 0.13574 0.15940 0.15986 0.15998 0.16002 Eigenvalues --- 0.16013 0.16034 0.16338 0.16620 0.16951 Eigenvalues --- 0.22399 0.23393 0.25498 0.26994 0.28470 Eigenvalues --- 0.29223 0.29745 0.30590 0.32569 0.33908 Eigenvalues --- 0.33968 0.34000 0.34053 0.34134 0.34232 Eigenvalues --- 0.34291 0.34356 0.34369 0.34490 0.34826 Eigenvalues --- 0.36907 0.37770 0.41673 0.54154 0.55935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.36652720D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93076 0.18064 -0.18741 0.06493 0.01108 Iteration 1 RMS(Cart)= 0.00346932 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06425 -0.00008 -0.00004 -0.00016 -0.00020 2.06405 R2 2.06106 -0.00007 -0.00005 -0.00010 -0.00015 2.06090 R3 2.05888 -0.00008 -0.00002 -0.00018 -0.00020 2.05868 R4 2.88720 -0.00003 -0.00018 0.00023 0.00004 2.88724 R5 2.90621 -0.00011 0.00007 -0.00046 -0.00038 2.90582 R6 2.87589 -0.00008 -0.00007 -0.00012 -0.00019 2.87570 R7 2.70003 0.00016 -0.00008 0.00039 0.00031 2.70034 R8 2.06438 -0.00008 -0.00004 -0.00016 -0.00020 2.06418 R9 2.06677 -0.00008 -0.00005 -0.00013 -0.00017 2.06660 R10 2.89071 -0.00008 0.00000 -0.00021 -0.00022 2.89049 R11 2.06302 -0.00010 -0.00006 -0.00015 -0.00021 2.06280 R12 2.06341 -0.00007 -0.00005 -0.00011 -0.00017 2.06325 R13 2.86138 -0.00006 -0.00005 -0.00005 -0.00010 2.86128 R14 2.05974 -0.00014 -0.00004 -0.00027 -0.00032 2.05942 R15 2.05400 -0.00010 -0.00005 -0.00016 -0.00021 2.05379 R16 2.73873 0.00011 -0.00005 0.00024 0.00020 2.73893 R17 2.06058 -0.00008 -0.00003 -0.00014 -0.00018 2.06041 R18 2.05848 -0.00009 -0.00007 -0.00013 -0.00019 2.05828 R19 2.05860 -0.00008 -0.00004 -0.00014 -0.00018 2.05842 R20 1.81237 -0.00017 -0.00006 -0.00017 -0.00023 1.81213 R21 2.45790 -0.00014 -0.00007 -0.00005 -0.00012 2.45778 A1 1.88375 0.00000 0.00003 -0.00005 -0.00001 1.88373 A2 1.89172 -0.00001 0.00003 -0.00016 -0.00013 1.89159 A3 1.93153 -0.00001 -0.00005 -0.00004 -0.00009 1.93144 A4 1.89687 -0.00001 0.00003 -0.00002 0.00001 1.89688 A5 1.94143 0.00001 -0.00009 0.00022 0.00014 1.94157 A6 1.91732 0.00002 0.00004 0.00004 0.00008 1.91740 A7 1.90264 0.00001 -0.00007 0.00017 0.00010 1.90274 A8 1.92419 -0.00002 -0.00013 0.00016 0.00004 1.92423 A9 1.90677 -0.00001 -0.00021 0.00004 -0.00017 1.90660 A10 1.95768 0.00003 0.00031 -0.00019 0.00012 1.95780 A11 1.93496 -0.00003 0.00006 -0.00025 -0.00019 1.93478 A12 1.83657 0.00001 0.00002 0.00006 0.00008 1.83666 A13 1.88135 -0.00001 0.00003 0.00003 0.00005 1.88140 A14 1.88345 -0.00003 -0.00013 0.00005 -0.00007 1.88338 A15 2.05423 0.00008 0.00027 0.00001 0.00028 2.05451 A16 1.84840 0.00001 -0.00006 -0.00010 -0.00016 1.84824 A17 1.88017 -0.00002 -0.00001 0.00002 0.00000 1.88018 A18 1.90579 -0.00003 -0.00013 -0.00002 -0.00014 1.90564 A19 1.92512 0.00001 0.00006 -0.00014 -0.00008 1.92504 A20 1.89000 0.00002 -0.00001 0.00010 0.00009 1.89008 A21 2.02460 -0.00006 0.00002 -0.00018 -0.00016 2.02443 A22 1.85201 -0.00002 -0.00006 -0.00004 -0.00010 1.85191 A23 1.86836 0.00003 0.00006 0.00005 0.00012 1.86848 A24 1.89616 0.00002 -0.00008 0.00023 0.00015 1.89631 A25 1.94780 0.00000 0.00003 0.00005 0.00007 1.94787 A26 1.96708 -0.00004 -0.00006 -0.00013 -0.00020 1.96688 A27 1.88048 0.00009 0.00004 0.00026 0.00030 1.88079 A28 1.92350 0.00004 0.00004 0.00026 0.00030 1.92380 A29 1.86968 -0.00005 -0.00002 -0.00021 -0.00023 1.86945 A30 1.87045 -0.00004 -0.00003 -0.00024 -0.00027 1.87018 A31 1.93098 0.00000 -0.00001 0.00005 0.00004 1.93102 A32 1.93764 0.00004 0.00004 0.00019 0.00024 1.93787 A33 1.91923 -0.00004 -0.00005 -0.00022 -0.00026 1.91896 A34 1.89715 -0.00001 0.00005 -0.00001 0.00004 1.89719 A35 1.89603 0.00001 0.00000 -0.00001 -0.00001 1.89602 A36 1.88159 0.00000 -0.00004 -0.00001 -0.00005 1.88154 A37 1.90117 0.00000 -0.00011 0.00025 0.00014 1.90131 A38 1.95288 0.00006 0.00001 0.00025 0.00026 1.95313 D1 0.98022 -0.00002 -0.00012 0.00022 0.00010 0.98033 D2 3.13635 0.00001 0.00014 0.00021 0.00035 3.13669 D3 -1.13668 0.00001 -0.00002 0.00039 0.00037 -1.13631 D4 -1.11372 -0.00002 -0.00007 0.00016 0.00009 -1.11363 D5 1.04241 0.00002 0.00019 0.00014 0.00033 1.04274 D6 3.05256 0.00002 0.00003 0.00033 0.00036 3.05292 D7 3.06847 -0.00003 -0.00008 0.00002 -0.00006 3.06841 D8 -1.05859 0.00001 0.00018 0.00000 0.00018 -1.05841 D9 0.95156 0.00001 0.00002 0.00019 0.00021 0.95177 D10 0.90742 0.00000 0.00023 -0.00097 -0.00074 0.90668 D11 -1.08170 0.00001 0.00035 -0.00089 -0.00054 -1.08224 D12 3.03638 0.00001 0.00042 -0.00092 -0.00049 3.03589 D13 -1.22867 -0.00001 0.00023 -0.00117 -0.00093 -1.22960 D14 3.06540 0.00001 0.00035 -0.00109 -0.00074 3.06466 D15 0.90030 0.00001 0.00043 -0.00112 -0.00069 0.89961 D16 3.00706 -0.00002 -0.00004 -0.00096 -0.00100 3.00606 D17 1.01794 -0.00001 0.00008 -0.00088 -0.00080 1.01714 D18 -1.14717 -0.00001 0.00016 -0.00091 -0.00075 -1.14792 D19 -1.15442 0.00000 -0.00078 0.00192 0.00113 -1.15329 D20 3.02081 -0.00002 -0.00087 0.00176 0.00090 3.02170 D21 0.94006 -0.00001 -0.00082 0.00180 0.00098 0.94104 D22 0.96938 0.00002 -0.00075 0.00212 0.00137 0.97075 D23 -1.13858 0.00000 -0.00084 0.00197 0.00113 -1.13744 D24 3.06386 0.00001 -0.00079 0.00200 0.00121 3.06508 D25 3.07478 0.00001 -0.00049 0.00175 0.00126 3.07604 D26 0.96682 0.00000 -0.00057 0.00160 0.00103 0.96785 D27 -1.11393 0.00000 -0.00052 0.00163 0.00111 -1.11282 D28 1.09195 0.00001 -0.00040 0.00363 0.00324 1.09519 D29 -1.00523 0.00002 -0.00021 0.00355 0.00334 -1.00189 D30 -3.12549 -0.00001 -0.00064 0.00388 0.00324 -3.12225 D31 -1.05590 -0.00002 -0.00137 -0.00302 -0.00439 -1.06030 D32 -3.07553 -0.00002 -0.00133 -0.00295 -0.00428 -3.07981 D33 1.07143 -0.00002 -0.00123 -0.00320 -0.00442 1.06701 D34 1.07366 0.00000 -0.00116 -0.00296 -0.00412 1.06954 D35 -0.94597 0.00000 -0.00112 -0.00289 -0.00401 -0.94998 D36 -3.08219 0.00000 -0.00101 -0.00314 -0.00415 -3.08634 D37 3.07341 -0.00002 -0.00130 -0.00309 -0.00438 3.06902 D38 1.05378 -0.00002 -0.00126 -0.00301 -0.00427 1.04951 D39 -1.08244 -0.00002 -0.00115 -0.00326 -0.00441 -1.08686 D40 3.06974 -0.00001 -0.00017 -0.00059 -0.00077 3.06897 D41 -1.03808 0.00001 -0.00015 -0.00031 -0.00046 -1.03855 D42 1.02184 0.00000 -0.00019 -0.00052 -0.00071 1.02113 D43 -1.05627 -0.00001 -0.00004 -0.00086 -0.00090 -1.05717 D44 1.11910 0.00001 -0.00001 -0.00058 -0.00059 1.11850 D45 -3.10417 -0.00001 -0.00005 -0.00079 -0.00084 -3.10501 D46 0.93677 -0.00001 -0.00011 -0.00077 -0.00088 0.93589 D47 3.11214 0.00001 -0.00008 -0.00049 -0.00058 3.11156 D48 -1.11113 -0.00001 -0.00013 -0.00070 -0.00083 -1.11195 D49 -3.09731 0.00001 0.00008 -0.00019 -0.00010 -3.09741 D50 1.08796 -0.00001 0.00004 -0.00027 -0.00023 1.08773 D51 -0.97611 -0.00001 0.00002 -0.00033 -0.00032 -0.97643 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014324 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-6.238010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.136096 -1.594462 -1.494947 2 6 0 -2.557269 -0.905090 -0.759836 3 1 0 -3.191014 -0.193986 -1.290940 4 1 0 -3.176428 -1.475986 -0.068806 5 6 0 -1.446151 -0.190566 0.007777 6 6 0 -0.523155 0.522307 -0.994421 7 1 0 -1.149061 1.134265 -1.647799 8 1 0 -0.073320 -0.239107 -1.637730 9 6 0 0.579774 1.420200 -0.431432 10 1 0 0.144890 2.231906 0.154722 11 1 0 1.096496 1.894087 -1.268393 12 6 0 1.606479 0.738082 0.447865 13 1 0 2.396602 1.425408 0.749449 14 1 0 1.163791 0.267716 1.321914 15 6 0 -2.043023 0.772090 1.024035 16 1 0 -2.568859 1.584255 0.521360 17 1 0 -1.268620 1.198460 1.660319 18 1 0 -2.748343 0.245151 1.665412 19 8 0 -0.716972 -1.146818 0.779658 20 1 0 -0.301197 -1.774337 0.185591 21 8 0 2.229723 -0.311897 -0.333043 22 8 0 3.093564 -0.988372 0.365331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092249 0.000000 3 H 1.765164 1.090584 0.000000 4 H 1.769239 1.089405 1.771257 0.000000 5 C 2.169130 1.527861 2.175138 2.156856 0.000000 6 C 2.707918 2.496019 2.778213 3.448158 1.537696 7 H 2.905779 2.632583 2.461944 3.662901 2.141114 8 H 2.472331 2.717395 3.137246 3.690619 2.143528 9 C 4.194663 3.918656 4.190846 4.756936 2.625232 10 H 4.750305 4.240145 4.370714 4.982928 2.901960 11 H 4.761403 4.630770 4.768994 5.572637 3.526960 12 C 4.818937 4.636309 5.187305 5.295776 3.220965 13 H 5.890864 5.678909 6.164987 6.336109 4.234170 14 H 4.721406 4.422155 5.099461 4.879764 2.957833 15 C 3.457528 2.501915 2.758676 2.744585 1.521757 16 H 3.789065 2.799721 2.614124 3.175296 2.161997 17 H 4.302166 3.455820 3.787404 3.712447 2.166058 18 H 3.707680 2.690984 3.021393 2.480540 2.152512 19 O 2.718111 2.411466 3.363949 2.622435 1.428958 20 H 2.494678 2.596013 3.609528 2.901841 1.962362 21 O 4.696315 4.842450 5.505983 5.536369 3.693633 22 O 5.583666 5.762365 6.547534 6.303890 4.623132 6 7 8 9 10 6 C 0.000000 7 H 1.092315 0.000000 8 H 1.093595 1.744554 0.000000 9 C 1.529582 2.133115 2.152901 0.000000 10 H 2.165535 2.475522 3.060458 1.091589 0.000000 11 H 2.140120 2.400793 2.460772 1.091823 1.744974 12 C 2.581103 3.484504 2.850672 1.514124 2.110375 13 H 3.518757 4.289905 3.817033 2.166880 2.464618 14 H 2.876806 3.862562 3.247585 2.177961 2.501707 15 C 2.539006 2.840604 3.462259 3.068793 2.770150 16 H 2.758664 2.631267 3.770150 3.293724 2.813949 17 H 2.839109 3.310900 3.791103 2.800205 2.309295 18 H 3.478935 3.784917 4.277967 4.105345 3.821018 19 O 2.443543 3.358956 2.661201 3.120556 3.542475 20 H 2.591577 3.541208 2.394443 3.370741 4.031120 21 O 2.951551 3.903350 2.647926 2.394195 3.324962 22 O 4.148703 5.153459 3.821361 3.571440 4.371409 11 12 13 14 15 11 H 0.000000 12 C 2.131191 0.000000 13 H 2.445735 1.089800 0.000000 14 H 3.059298 1.086820 1.785438 0.000000 15 C 4.046071 3.694860 4.495830 3.259875 0.000000 16 H 4.090726 4.260852 4.973234 4.038173 1.090320 17 H 3.828189 3.154075 3.783522 2.626295 1.089197 18 H 5.109696 4.548613 5.357467 3.927250 1.089269 19 O 4.090267 3.010209 4.038763 2.414999 2.345280 20 H 4.186282 3.165481 4.223083 2.758153 3.197067 21 O 2.650556 1.449381 2.053744 2.052083 4.612271 22 O 3.868579 2.280104 2.541582 2.493357 5.469702 16 17 18 19 20 16 H 0.000000 17 H 1.771069 0.000000 18 H 1.770387 1.760228 0.000000 19 O 3.309828 2.565192 2.616985 0.000000 20 H 4.066346 3.456624 3.500960 0.958939 0.000000 21 O 5.229893 4.300357 5.393075 3.258559 2.968715 22 O 6.221397 5.048552 6.110619 3.836268 3.489191 21 22 21 O 0.000000 22 O 1.300602 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 2.171901 -1.477605 1.542714 2 6 0 2.566835 -0.837177 0.750952 3 1 0 3.214139 -0.091462 1.213853 4 1 0 3.166175 -1.451003 0.079527 5 6 0 1.429125 -0.176832 -0.026171 6 6 0 0.535353 0.598502 0.955938 7 1 0 1.179088 1.253301 1.547541 8 1 0 0.109165 -0.119900 1.661779 9 6 0 -0.588455 1.455277 0.370606 10 1 0 -0.175610 2.227587 -0.281056 11 1 0 -1.080407 1.982095 1.190681 12 6 0 -1.639637 0.714832 -0.428973 13 1 0 -2.441682 1.379290 -0.749725 14 1 0 -1.222868 0.188945 -1.283915 15 6 0 1.989676 0.718169 -1.121844 16 1 0 2.527818 1.562645 -0.690494 17 1 0 1.193833 1.100280 -1.759788 18 1 0 2.676524 0.151638 -1.749369 19 8 0 0.679827 -1.183172 -0.710095 20 1 0 0.285582 -1.771135 -0.063230 21 8 0 -2.233624 -0.282817 0.438542 22 8 0 -3.116333 -1.005423 -0.186143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7778399 0.9174810 0.8457896 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 500.5472406238 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 = 500.5317042362 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001448 -0.000346 -0.000032 Ang= 0.17 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) = -462.045640116 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000001050 0.000010459 0.000011606 2 6 0.000013290 -0.000009785 0.000034841 3 1 0.000010997 -0.000010453 0.000006957 4 1 0.000008451 0.000005952 -0.000011311 5 6 -0.000064272 0.000115140 -0.000106129 6 6 -0.000006308 -0.000035877 0.000042547 7 1 0.000006174 -0.000004514 -0.000000836 8 1 -0.000005381 0.000016517 0.000001315 9 6 0.000024976 -0.000013111 -0.000002009 10 1 0.000009258 -0.000008344 -0.000014716 11 1 -0.000010266 -0.000004975 0.000010556 12 6 -0.000016930 0.000110517 0.000094063 13 1 -0.000009535 -0.000028474 -0.000028113 14 1 0.000009200 -0.000008448 -0.000038008 15 6 0.000010777 -0.000029196 0.000008167 16 1 0.000008526 -0.000013513 0.000004946 17 1 -0.000027412 0.000002270 -0.000007453 18 1 0.000013186 0.000000542 -0.000006438 19 8 0.000031478 -0.000094964 0.000019596 20 1 -0.000024187 0.000034900 0.000026381 21 8 0.000093505 -0.000113125 0.000007142 22 8 -0.000074476 0.000078480 -0.000053105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115140 RMS 0.000041158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117988 RMS 0.000022265 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= -5.78D-07 DEPred=-6.24D-07 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.49D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00237 0.00273 0.00395 0.00428 0.00448 Eigenvalues --- 0.00686 0.00816 0.03200 0.03446 0.04493 Eigenvalues --- 0.04668 0.04892 0.05255 0.05452 0.05477 Eigenvalues --- 0.05567 0.05585 0.05659 0.06047 0.07317 Eigenvalues --- 0.08953 0.09130 0.11406 0.12732 0.12896 Eigenvalues --- 0.13588 0.15790 0.15979 0.15998 0.16000 Eigenvalues --- 0.16016 0.16035 0.16359 0.16580 0.16995 Eigenvalues --- 0.22354 0.22697 0.26074 0.27199 0.28411 Eigenvalues --- 0.29211 0.29626 0.30399 0.33617 0.33907 Eigenvalues --- 0.33955 0.34012 0.34061 0.34130 0.34233 Eigenvalues --- 0.34258 0.34348 0.34369 0.34565 0.34864 Eigenvalues --- 0.35444 0.38319 0.40251 0.52591 0.56445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.09085116D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91059 0.13919 -0.10909 0.02765 0.03166 Iteration 1 RMS(Cart)= 0.00115107 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 -0.00002 -0.00004 -0.00003 -0.00006 2.06399 R2 2.06090 -0.00002 -0.00004 -0.00002 -0.00006 2.06085 R3 2.05868 -0.00002 -0.00004 -0.00003 -0.00007 2.05861 R4 2.88724 -0.00004 -0.00008 -0.00005 -0.00012 2.88712 R5 2.90582 -0.00001 -0.00003 -0.00012 -0.00014 2.90568 R6 2.87570 -0.00003 -0.00006 -0.00006 -0.00012 2.87558 R7 2.70034 0.00007 -0.00006 0.00032 0.00026 2.70060 R8 2.06418 -0.00001 -0.00004 0.00001 -0.00004 2.06414 R9 2.06660 -0.00001 -0.00005 -0.00001 -0.00006 2.06653 R10 2.89049 0.00002 -0.00005 0.00005 -0.00001 2.89048 R11 2.06280 -0.00002 -0.00004 -0.00004 -0.00008 2.06273 R12 2.06325 -0.00002 -0.00004 -0.00001 -0.00006 2.06319 R13 2.86128 -0.00002 -0.00001 -0.00011 -0.00012 2.86116 R14 2.05942 -0.00003 -0.00005 -0.00008 -0.00014 2.05929 R15 2.05379 -0.00003 -0.00005 -0.00005 -0.00010 2.05369 R16 2.73893 0.00006 -0.00008 0.00032 0.00024 2.73917 R17 2.06041 -0.00002 -0.00004 -0.00003 -0.00007 2.06034 R18 2.05828 -0.00002 -0.00004 -0.00004 -0.00008 2.05820 R19 2.05842 -0.00001 -0.00004 -0.00001 -0.00006 2.05836 R20 1.81213 -0.00005 -0.00007 -0.00004 -0.00011 1.81202 R21 2.45778 -0.00012 -0.00013 -0.00004 -0.00017 2.45761 A1 1.88373 0.00000 -0.00002 -0.00001 -0.00003 1.88371 A2 1.89159 0.00000 0.00001 -0.00001 0.00000 1.89159 A3 1.93144 -0.00001 -0.00002 -0.00003 -0.00005 1.93139 A4 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A5 1.94157 0.00000 -0.00001 0.00002 0.00001 1.94158 A6 1.91740 0.00001 0.00004 0.00002 0.00006 1.91747 A7 1.90274 0.00000 -0.00002 0.00007 0.00005 1.90279 A8 1.92423 -0.00001 -0.00002 -0.00001 -0.00003 1.92420 A9 1.90660 -0.00001 -0.00001 -0.00022 -0.00023 1.90637 A10 1.95780 0.00002 0.00002 0.00024 0.00027 1.95807 A11 1.93478 0.00001 0.00001 0.00000 0.00001 1.93479 A12 1.83666 -0.00001 0.00002 -0.00010 -0.00008 1.83658 A13 1.88140 -0.00003 -0.00004 -0.00007 -0.00010 1.88129 A14 1.88338 -0.00001 -0.00001 0.00006 0.00005 1.88343 A15 2.05451 0.00009 0.00009 0.00025 0.00034 2.05485 A16 1.84824 0.00001 0.00000 -0.00013 -0.00013 1.84811 A17 1.88018 -0.00002 -0.00002 -0.00009 -0.00011 1.88007 A18 1.90564 -0.00003 -0.00003 -0.00006 -0.00009 1.90555 A19 1.92504 -0.00001 -0.00004 0.00009 0.00006 1.92509 A20 1.89008 -0.00001 -0.00001 -0.00007 -0.00009 1.89000 A21 2.02443 0.00005 0.00003 0.00009 0.00012 2.02455 A22 1.85191 0.00000 -0.00003 -0.00005 -0.00008 1.85183 A23 1.86848 -0.00001 0.00011 -0.00005 0.00006 1.86854 A24 1.89631 -0.00002 -0.00006 -0.00002 -0.00009 1.89622 A25 1.94787 0.00001 -0.00001 0.00010 0.00008 1.94795 A26 1.96688 0.00001 0.00002 0.00001 0.00003 1.96692 A27 1.88079 -0.00001 0.00009 -0.00021 -0.00011 1.88067 A28 1.92380 0.00001 0.00001 0.00026 0.00027 1.92407 A29 1.86945 -0.00001 -0.00008 -0.00009 -0.00017 1.86928 A30 1.87018 -0.00001 -0.00004 -0.00010 -0.00014 1.87004 A31 1.93102 -0.00001 0.00000 -0.00005 -0.00004 1.93098 A32 1.93787 0.00003 0.00000 0.00019 0.00019 1.93806 A33 1.91896 -0.00001 -0.00001 -0.00010 -0.00011 1.91885 A34 1.89719 -0.00001 -0.00001 -0.00001 -0.00003 1.89716 A35 1.89602 0.00001 0.00001 0.00000 0.00002 1.89604 A36 1.88154 -0.00001 0.00000 -0.00003 -0.00003 1.88152 A37 1.90131 -0.00001 0.00002 -0.00012 -0.00010 1.90121 A38 1.95313 -0.00004 0.00011 -0.00032 -0.00020 1.95293 D1 0.98033 -0.00001 -0.00022 0.00025 0.00003 0.98036 D2 3.13669 0.00001 -0.00022 0.00060 0.00038 3.13707 D3 -1.13631 -0.00001 -0.00021 0.00034 0.00013 -1.13618 D4 -1.11363 0.00000 -0.00017 0.00027 0.00010 -1.11353 D5 1.04274 0.00001 -0.00018 0.00062 0.00044 1.04318 D6 3.05292 0.00000 -0.00017 0.00036 0.00020 3.05311 D7 3.06841 -0.00001 -0.00019 0.00023 0.00004 3.06845 D8 -1.05841 0.00001 -0.00020 0.00058 0.00038 -1.05803 D9 0.95177 -0.00001 -0.00019 0.00032 0.00014 0.95191 D10 0.90668 0.00000 0.00052 0.00012 0.00064 0.90732 D11 -1.08224 0.00001 0.00055 0.00027 0.00082 -1.08142 D12 3.03589 0.00000 0.00054 0.00012 0.00065 3.03654 D13 -1.22960 0.00000 0.00055 -0.00009 0.00047 -1.22913 D14 3.06466 0.00001 0.00058 0.00007 0.00065 3.06531 D15 0.89961 0.00000 0.00056 -0.00009 0.00048 0.90009 D16 3.00606 -0.00001 0.00050 -0.00011 0.00039 3.00645 D17 1.01714 0.00000 0.00053 0.00004 0.00057 1.01771 D18 -1.14792 -0.00001 0.00051 -0.00011 0.00040 -1.14752 D19 -1.15329 0.00000 -0.00022 0.00066 0.00044 -1.15284 D20 3.02170 -0.00001 -0.00021 0.00059 0.00038 3.02208 D21 0.94104 -0.00001 -0.00020 0.00057 0.00037 0.94141 D22 0.97075 0.00000 -0.00025 0.00091 0.00067 0.97142 D23 -1.13744 0.00000 -0.00023 0.00084 0.00060 -1.13684 D24 3.06508 -0.00001 -0.00023 0.00082 0.00059 3.06567 D25 3.07604 0.00002 -0.00020 0.00098 0.00078 3.07682 D26 0.96785 0.00001 -0.00019 0.00091 0.00072 0.96856 D27 -1.11282 0.00001 -0.00019 0.00089 0.00070 -1.11211 D28 1.09519 0.00000 -0.00059 0.00029 -0.00030 1.09489 D29 -1.00189 0.00001 -0.00056 0.00034 -0.00022 -1.00210 D30 -3.12225 -0.00002 -0.00061 0.00011 -0.00050 -3.12275 D31 -1.06030 0.00000 0.00063 0.00024 0.00088 -1.05942 D32 -3.07981 0.00001 0.00069 0.00029 0.00099 -3.07882 D33 1.06701 0.00002 0.00077 0.00032 0.00109 1.06810 D34 1.06954 0.00000 0.00064 0.00025 0.00089 1.07043 D35 -0.94998 0.00001 0.00070 0.00031 0.00100 -0.94897 D36 -3.08634 0.00002 0.00077 0.00033 0.00110 -3.08524 D37 3.06902 -0.00001 0.00061 0.00002 0.00063 3.06965 D38 1.04951 -0.00001 0.00067 0.00007 0.00074 1.05025 D39 -1.08686 0.00000 0.00074 0.00010 0.00084 -1.08602 D40 3.06897 -0.00002 0.00013 -0.00029 -0.00016 3.06881 D41 -1.03855 0.00001 0.00015 0.00014 0.00029 -1.03825 D42 1.02113 0.00000 0.00018 -0.00011 0.00006 1.02119 D43 -1.05717 -0.00001 0.00018 -0.00014 0.00004 -1.05713 D44 1.11850 0.00002 0.00021 0.00029 0.00050 1.11900 D45 -3.10501 0.00001 0.00023 0.00004 0.00027 -3.10474 D46 0.93589 -0.00001 0.00018 -0.00024 -0.00006 0.93583 D47 3.11156 0.00001 0.00020 0.00019 0.00039 3.11195 D48 -1.11195 0.00000 0.00022 -0.00006 0.00016 -1.11179 D49 -3.09741 -0.00001 -0.00009 -0.00078 -0.00087 -3.09828 D50 1.08773 0.00000 -0.00008 -0.00073 -0.00081 1.08692 D51 -0.97643 -0.00001 -0.00003 -0.00094 -0.00097 -0.97740 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004447 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-1.558416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.135315 -1.594801 -1.494396 2 6 0 -2.557102 -0.905164 -0.759935 3 1 0 -3.190503 -0.194403 -1.291844 4 1 0 -3.176694 -1.475796 -0.069134 5 6 0 -1.446629 -0.190197 0.008070 6 6 0 -0.523053 0.522329 -0.993725 7 1 0 -1.148589 1.134407 -1.647313 8 1 0 -0.073317 -0.239167 -1.636953 9 6 0 0.580081 1.420004 -0.430806 10 1 0 0.145487 2.231470 0.155818 11 1 0 1.096338 1.894253 -1.267810 12 6 0 1.607326 0.737680 0.447590 13 1 0 2.397558 1.424850 0.748980 14 1 0 1.165200 0.266582 1.321463 15 6 0 -2.044311 0.772428 1.023783 16 1 0 -2.570490 1.584043 0.520655 17 1 0 -1.270505 1.199544 1.660217 18 1 0 -2.749484 0.245225 1.665054 19 8 0 -0.717896 -1.146374 0.780721 20 1 0 -0.302024 -1.774108 0.187044 21 8 0 2.230367 -0.311810 -0.334372 22 8 0 3.095369 -0.987687 0.362978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092216 0.000000 3 H 1.765095 1.090552 0.000000 4 H 1.769181 1.089367 1.771208 0.000000 5 C 2.169009 1.527796 2.175061 2.156815 0.000000 6 C 2.707821 2.495946 2.778105 3.448069 1.537621 7 H 2.906129 2.632717 2.462013 3.662925 2.140957 8 H 2.471821 2.716965 3.136551 3.690292 2.143474 9 C 4.194478 3.918756 4.191062 4.757081 2.625435 10 H 4.750328 4.240409 4.371431 4.983103 2.901919 11 H 4.761136 4.630582 4.768654 5.572508 3.526964 12 C 4.818624 4.636756 5.187828 5.296538 3.221920 13 H 5.890498 5.679300 6.165498 6.336825 4.234985 14 H 4.720933 4.422753 5.100395 4.880746 2.958936 15 C 3.457351 2.501783 2.758740 2.744316 1.521692 16 H 3.788780 2.799329 2.613893 3.174579 2.161882 17 H 4.302074 3.455758 3.787366 3.712366 2.166101 18 H 3.707427 2.690906 3.021757 2.480288 2.152353 19 O 2.717778 2.411324 3.363860 2.622300 1.429096 20 H 2.494063 2.595614 3.609139 2.901438 1.962377 21 O 4.695838 4.842833 5.506030 5.537284 3.694909 22 O 5.583769 5.763521 6.548276 6.305850 4.625115 6 7 8 9 10 6 C 0.000000 7 H 1.092296 0.000000 8 H 1.093563 1.744425 0.000000 9 C 1.529577 2.133015 2.152805 0.000000 10 H 2.165540 2.475775 3.060384 1.091548 0.000000 11 H 2.140029 2.400225 2.460861 1.091792 1.744864 12 C 2.581139 3.484404 2.850282 1.514060 2.110335 13 H 3.518741 4.289725 3.816655 2.166828 2.464610 14 H 2.876752 3.862690 3.246834 2.177888 2.501865 15 C 2.539117 2.840441 3.462319 3.069628 2.770809 16 H 2.759091 2.631362 3.770310 3.295191 2.815812 17 H 2.839140 3.310417 3.791369 2.801008 2.309355 18 H 3.478921 3.784876 4.277821 4.105939 3.821495 19 O 2.443602 3.358989 2.661513 3.120712 3.542001 20 H 2.591658 3.541327 2.394852 3.370786 4.030620 21 O 2.951585 3.902909 2.647443 2.394144 3.324949 22 O 4.148948 5.153225 3.821070 3.571238 4.371235 11 12 13 14 15 11 H 0.000000 12 C 2.131048 0.000000 13 H 2.445600 1.089728 0.000000 14 H 3.059149 1.086767 1.785505 0.000000 15 C 4.046426 3.696979 4.497930 3.262738 0.000000 16 H 4.091511 4.263310 4.975839 4.041333 1.090285 17 H 3.828565 3.156849 3.786265 2.630178 1.089152 18 H 5.109925 4.550442 5.359361 3.929792 1.089238 19 O 4.090640 3.011195 4.039587 2.415554 2.345263 20 H 4.186751 3.165845 4.223369 2.757548 3.196958 21 O 2.650291 1.449508 2.053678 2.052049 4.614437 22 O 3.867967 2.279983 2.540920 2.493479 5.472749 16 17 18 19 20 16 H 0.000000 17 H 1.770988 0.000000 18 H 1.770345 1.760150 0.000000 19 O 3.309821 2.565585 2.616475 0.000000 20 H 4.066252 3.456993 3.500326 0.958880 0.000000 21 O 5.231974 4.303333 5.395082 3.260703 2.970386 22 O 6.224196 5.052491 6.113737 3.839360 3.491660 21 22 21 O 0.000000 22 O 1.300513 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 2.170491 -1.479469 1.541761 2 6 0 2.566433 -0.838026 0.751372 3 1 0 3.213192 -0.093009 1.216084 4 1 0 3.166541 -1.450971 0.079888 5 6 0 1.429724 -0.176580 -0.026150 6 6 0 0.534881 0.597499 0.955857 7 1 0 1.177963 1.251909 1.548566 8 1 0 0.108456 -0.121621 1.660774 9 6 0 -0.588852 1.454574 0.370837 10 1 0 -0.176004 2.227197 -0.280383 11 1 0 -1.080738 1.981022 1.191148 12 6 0 -1.640154 0.714684 -0.428978 13 1 0 -2.442154 1.379278 -0.749318 14 1 0 -1.223523 0.188841 -1.283946 15 6 0 1.991622 0.719407 -1.120236 16 1 0 2.529908 1.562983 -0.687400 17 1 0 1.196671 1.102816 -1.758440 18 1 0 2.678634 0.153183 -1.747807 19 8 0 0.681185 -1.182290 -0.712118 20 1 0 0.286524 -1.771072 -0.066339 21 8 0 -2.234318 -0.283184 0.438375 22 8 0 -3.117852 -1.004580 -0.186357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7787486 0.9168859 0.8453606 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 500.5077748694 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 = 500.4922425928 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 0.000131 0.000019 Ang= -0.05 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) = -462.045640289 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.000003561 -0.000005018 -0.000004319 2 6 0.000007456 0.000002686 0.000006864 3 1 -0.000004560 0.000002576 -0.000003900 4 1 -0.000001970 -0.000003035 0.000006106 5 6 -0.000013407 0.000023194 -0.000028467 6 6 -0.000005284 -0.000010918 0.000014502 7 1 -0.000006558 0.000006199 -0.000008319 8 1 0.000001674 -0.000005084 -0.000004814 9 6 0.000001077 -0.000006690 0.000005209 10 1 -0.000008866 0.000009136 0.000005794 11 1 -0.000001353 0.000002515 -0.000008387 12 6 -0.000024462 0.000038922 0.000005536 13 1 0.000007308 -0.000000985 -0.000000013 14 1 -0.000005905 -0.000009554 0.000001780 15 6 0.000007284 -0.000014080 -0.000002593 16 1 -0.000003747 0.000006577 -0.000003829 17 1 0.000008437 0.000007034 0.000002206 18 1 -0.000002479 -0.000004432 0.000004229 19 8 0.000013267 -0.000003547 0.000030543 20 1 0.000003990 -0.000006867 -0.000010123 21 8 0.000036739 -0.000043902 0.000018786 22 8 -0.000012203 0.000015273 -0.000026790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043902 RMS 0.000013222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036679 RMS 0.000007914 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.73D-07 DEPred=-1.56D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.32D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00237 0.00271 0.00385 0.00421 0.00450 Eigenvalues --- 0.00705 0.00739 0.03203 0.03432 0.04347 Eigenvalues --- 0.04680 0.04902 0.05169 0.05458 0.05475 Eigenvalues --- 0.05560 0.05586 0.05660 0.06081 0.07448 Eigenvalues --- 0.08964 0.09130 0.11401 0.12743 0.12900 Eigenvalues --- 0.13579 0.15665 0.15985 0.15998 0.16003 Eigenvalues --- 0.16023 0.16040 0.16422 0.16653 0.17018 Eigenvalues --- 0.22566 0.23168 0.26224 0.27113 0.27994 Eigenvalues --- 0.29098 0.29316 0.30603 0.33633 0.33907 Eigenvalues --- 0.33999 0.34060 0.34121 0.34154 0.34239 Eigenvalues --- 0.34316 0.34353 0.34370 0.34626 0.34760 Eigenvalues --- 0.37311 0.39631 0.40927 0.51893 0.57133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.28861870D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01565 0.01403 -0.03543 -0.01781 0.02356 Iteration 1 RMS(Cart)= 0.00023405 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 0.00001 -0.00001 0.00002 0.00001 2.06400 R2 2.06085 0.00001 -0.00001 0.00002 0.00001 2.06086 R3 2.05861 0.00001 -0.00002 0.00002 0.00000 2.05861 R4 2.88712 0.00000 0.00000 -0.00004 -0.00005 2.88707 R5 2.90568 -0.00002 -0.00003 -0.00005 -0.00009 2.90560 R6 2.87558 -0.00001 -0.00002 -0.00003 -0.00005 2.87554 R7 2.70060 0.00003 0.00003 0.00008 0.00011 2.70071 R8 2.06414 0.00001 -0.00001 0.00004 0.00003 2.06417 R9 2.06653 0.00001 -0.00002 0.00003 0.00001 2.06654 R10 2.89048 0.00000 -0.00002 0.00002 -0.00001 2.89048 R11 2.06273 0.00001 -0.00002 0.00004 0.00002 2.06275 R12 2.06319 0.00001 -0.00001 0.00002 0.00001 2.06319 R13 2.86116 0.00001 -0.00001 0.00001 0.00000 2.86116 R14 2.05929 0.00000 -0.00003 0.00001 -0.00001 2.05927 R15 2.05369 0.00001 -0.00002 0.00002 0.00000 2.05370 R16 2.73917 0.00004 0.00001 0.00014 0.00015 2.73933 R17 2.06034 0.00001 -0.00002 0.00003 0.00001 2.06035 R18 2.05820 0.00001 -0.00001 0.00003 0.00001 2.05821 R19 2.05836 0.00001 -0.00002 0.00002 0.00001 2.05837 R20 1.81202 0.00001 -0.00003 0.00003 0.00001 1.81203 R21 2.45761 -0.00003 -0.00004 -0.00001 -0.00006 2.45756 A1 1.88371 0.00000 -0.00002 0.00001 -0.00001 1.88370 A2 1.89159 0.00000 0.00000 0.00002 0.00001 1.89160 A3 1.93139 0.00000 0.00000 -0.00001 -0.00002 1.93137 A4 1.89689 0.00000 -0.00001 0.00001 0.00001 1.89690 A5 1.94158 0.00000 0.00001 -0.00001 0.00000 1.94158 A6 1.91747 0.00000 0.00002 -0.00001 0.00000 1.91747 A7 1.90279 0.00000 0.00001 0.00004 0.00005 1.90284 A8 1.92420 0.00000 0.00001 0.00002 0.00003 1.92423 A9 1.90637 0.00000 0.00001 -0.00003 -0.00003 1.90634 A10 1.95807 0.00000 -0.00001 0.00004 0.00003 1.95810 A11 1.93479 0.00000 -0.00002 0.00000 -0.00003 1.93476 A12 1.83658 0.00000 0.00000 -0.00006 -0.00006 1.83652 A13 1.88129 0.00001 -0.00001 0.00003 0.00002 1.88132 A14 1.88343 0.00001 0.00000 0.00002 0.00003 1.88345 A15 2.05485 -0.00003 0.00002 -0.00006 -0.00005 2.05481 A16 1.84811 0.00000 -0.00001 -0.00001 -0.00001 1.84809 A17 1.88007 0.00001 0.00000 0.00000 0.00000 1.88007 A18 1.90555 0.00001 -0.00001 0.00002 0.00001 1.90557 A19 1.92509 0.00000 -0.00001 -0.00001 -0.00002 1.92507 A20 1.89000 0.00000 0.00000 -0.00002 -0.00002 1.88998 A21 2.02455 -0.00001 0.00000 0.00000 0.00000 2.02455 A22 1.85183 0.00000 -0.00001 0.00001 -0.00001 1.85183 A23 1.86854 0.00000 0.00002 0.00000 0.00002 1.86856 A24 1.89622 0.00000 0.00000 0.00003 0.00002 1.89624 A25 1.94795 0.00000 0.00000 0.00005 0.00006 1.94801 A26 1.96692 0.00000 0.00000 0.00000 0.00000 1.96692 A27 1.88067 0.00001 0.00002 0.00000 0.00002 1.88070 A28 1.92407 0.00000 0.00003 0.00006 0.00008 1.92416 A29 1.86928 -0.00001 -0.00003 -0.00006 -0.00009 1.86919 A30 1.87004 -0.00001 -0.00002 -0.00006 -0.00009 1.86995 A31 1.93098 0.00000 0.00000 -0.00001 -0.00001 1.93097 A32 1.93806 0.00000 0.00001 0.00001 0.00002 1.93808 A33 1.91885 0.00000 -0.00001 -0.00001 -0.00002 1.91883 A34 1.89716 0.00000 -0.00001 -0.00001 -0.00002 1.89714 A35 1.89604 0.00000 0.00001 0.00001 0.00002 1.89606 A36 1.88152 0.00000 0.00000 0.00001 0.00001 1.88153 A37 1.90121 -0.00001 0.00002 -0.00009 -0.00007 1.90113 A38 1.95293 0.00003 0.00003 0.00004 0.00008 1.95301 D1 0.98036 0.00000 -0.00004 0.00010 0.00007 0.98043 D2 3.13707 0.00000 -0.00003 0.00019 0.00016 3.13723 D3 -1.13618 0.00000 -0.00002 0.00010 0.00009 -1.13609 D4 -1.11353 0.00000 -0.00002 0.00011 0.00009 -1.11344 D5 1.04318 0.00000 -0.00001 0.00019 0.00018 1.04336 D6 3.05311 0.00000 0.00000 0.00011 0.00011 3.05322 D7 3.06845 0.00000 -0.00003 0.00010 0.00008 3.06852 D8 -1.05803 0.00000 -0.00002 0.00019 0.00017 -1.05785 D9 0.95191 0.00000 -0.00001 0.00010 0.00010 0.95200 D10 0.90732 0.00000 0.00000 0.00002 0.00002 0.90734 D11 -1.08142 0.00000 0.00000 0.00001 0.00001 -1.08141 D12 3.03654 0.00000 0.00000 0.00000 0.00000 3.03654 D13 -1.22913 0.00000 -0.00003 -0.00005 -0.00008 -1.22921 D14 3.06531 -0.00001 -0.00002 -0.00007 -0.00009 3.06523 D15 0.90009 0.00000 -0.00002 -0.00007 -0.00010 0.89999 D16 3.00645 0.00000 -0.00001 0.00000 0.00000 3.00645 D17 1.01771 0.00000 0.00000 -0.00001 -0.00001 1.01770 D18 -1.14752 0.00000 -0.00001 -0.00002 -0.00002 -1.14754 D19 -1.15284 0.00000 0.00002 0.00021 0.00023 -1.15262 D20 3.02208 0.00000 0.00002 0.00023 0.00025 3.02233 D21 0.94141 0.00000 0.00002 0.00021 0.00023 0.94164 D22 0.97142 0.00000 0.00003 0.00030 0.00034 0.97175 D23 -1.13684 0.00001 0.00004 0.00032 0.00036 -1.13648 D24 3.06567 0.00000 0.00004 0.00030 0.00034 3.06601 D25 3.07682 0.00000 0.00000 0.00028 0.00028 3.07710 D26 0.96856 0.00000 0.00001 0.00030 0.00030 0.96887 D27 -1.11211 0.00000 0.00001 0.00028 0.00029 -1.11183 D28 1.09489 0.00000 -0.00043 0.00018 -0.00025 1.09464 D29 -1.00210 0.00000 -0.00043 0.00015 -0.00027 -1.00238 D30 -3.12275 0.00000 -0.00041 0.00015 -0.00026 -3.12301 D31 -1.05942 0.00000 0.00002 -0.00001 0.00001 -1.05941 D32 -3.07882 0.00000 0.00004 0.00000 0.00004 -3.07878 D33 1.06810 0.00000 0.00004 -0.00002 0.00002 1.06812 D34 1.07043 0.00000 0.00002 -0.00001 0.00000 1.07043 D35 -0.94897 0.00000 0.00004 0.00000 0.00003 -0.94894 D36 -3.08524 0.00000 0.00004 -0.00002 0.00002 -3.08522 D37 3.06965 0.00000 0.00000 -0.00001 -0.00001 3.06964 D38 1.05025 0.00000 0.00002 0.00000 0.00002 1.05027 D39 -1.08602 0.00000 0.00003 -0.00002 0.00001 -1.08601 D40 3.06881 0.00000 0.00004 0.00007 0.00011 3.06892 D41 -1.03825 0.00000 0.00008 0.00019 0.00027 -1.03798 D42 1.02119 0.00000 0.00006 0.00011 0.00018 1.02137 D43 -1.05713 0.00000 0.00005 0.00006 0.00010 -1.05702 D44 1.11900 0.00000 0.00008 0.00017 0.00026 1.11926 D45 -3.10474 0.00000 0.00007 0.00010 0.00017 -3.10457 D46 0.93583 0.00000 0.00004 0.00008 0.00012 0.93595 D47 3.11195 0.00000 0.00008 0.00019 0.00027 3.11223 D48 -1.11179 0.00000 0.00007 0.00012 0.00018 -1.11161 D49 -3.09828 0.00000 -0.00009 -0.00066 -0.00074 -3.09903 D50 1.08692 -0.00001 -0.00009 -0.00069 -0.00077 1.08615 D51 -0.97740 0.00000 -0.00009 -0.00069 -0.00078 -0.97818 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.967048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5278 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4291 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0936 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5296 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0868 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4495 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9589 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3005 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9284 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.38 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6602 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6839 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2441 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8627 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.0217 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2485 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.2268 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1889 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.8554 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.2281 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7902 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.9124 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.7344 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.8886 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.72 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1801 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.2998 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.289 -DE/DX = 0.0 ! ! A21 A(6,9,12) 115.9983 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1022 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.0593 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.6453 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.6095 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.6961 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.7546 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.2412 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1019 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1453 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.637 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0428 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9421 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6995 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6351 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8029 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.9311 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8947 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.1704 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.741 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.0984 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.8007 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.7698 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.9305 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.809 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.6204 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.5402 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 51.9858 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.9605 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.9811 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.4242 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 175.6295 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 51.5711 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 172.2568 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 58.3105 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -65.7479 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.0531 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.1526 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.9387 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.658 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.1362 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.6498 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.2889 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.4946 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.7194 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.7325 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -57.4164 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -178.9202 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.7004 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.4035 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 61.1975 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.3309 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -54.3722 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -176.7713 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.878 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 60.1749 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -62.2241 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 175.8298 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.4875 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 58.51 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -60.5688 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 64.1139 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -177.8886 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 53.6189 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.3016 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -63.7009 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -177.5184 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 62.2761 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -56.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.135315 -1.594801 -1.494396 2 6 0 -2.557102 -0.905164 -0.759935 3 1 0 -3.190503 -0.194403 -1.291844 4 1 0 -3.176694 -1.475796 -0.069134 5 6 0 -1.446629 -0.190197 0.008070 6 6 0 -0.523053 0.522329 -0.993725 7 1 0 -1.148589 1.134407 -1.647313 8 1 0 -0.073317 -0.239167 -1.636953 9 6 0 0.580081 1.420004 -0.430806 10 1 0 0.145487 2.231470 0.155818 11 1 0 1.096338 1.894253 -1.267810 12 6 0 1.607326 0.737680 0.447590 13 1 0 2.397558 1.424850 0.748980 14 1 0 1.165200 0.266582 1.321463 15 6 0 -2.044311 0.772428 1.023783 16 1 0 -2.570490 1.584043 0.520655 17 1 0 -1.270505 1.199544 1.660217 18 1 0 -2.749484 0.245225 1.665054 19 8 0 -0.717896 -1.146374 0.780721 20 1 0 -0.302024 -1.774108 0.187044 21 8 0 2.230367 -0.311810 -0.334372 22 8 0 3.095369 -0.987687 0.362978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092216 0.000000 3 H 1.765095 1.090552 0.000000 4 H 1.769181 1.089367 1.771208 0.000000 5 C 2.169009 1.527796 2.175061 2.156815 0.000000 6 C 2.707821 2.495946 2.778105 3.448069 1.537621 7 H 2.906129 2.632717 2.462013 3.662925 2.140957 8 H 2.471821 2.716965 3.136551 3.690292 2.143474 9 C 4.194478 3.918756 4.191062 4.757081 2.625435 10 H 4.750328 4.240409 4.371431 4.983103 2.901919 11 H 4.761136 4.630582 4.768654 5.572508 3.526964 12 C 4.818624 4.636756 5.187828 5.296538 3.221920 13 H 5.890498 5.679300 6.165498 6.336825 4.234985 14 H 4.720933 4.422753 5.100395 4.880746 2.958936 15 C 3.457351 2.501783 2.758740 2.744316 1.521692 16 H 3.788780 2.799329 2.613893 3.174579 2.161882 17 H 4.302074 3.455758 3.787366 3.712366 2.166101 18 H 3.707427 2.690906 3.021757 2.480288 2.152353 19 O 2.717778 2.411324 3.363860 2.622300 1.429096 20 H 2.494063 2.595614 3.609139 2.901438 1.962377 21 O 4.695838 4.842833 5.506030 5.537284 3.694909 22 O 5.583769 5.763521 6.548276 6.305850 4.625115 6 7 8 9 10 6 C 0.000000 7 H 1.092296 0.000000 8 H 1.093563 1.744425 0.000000 9 C 1.529577 2.133015 2.152805 0.000000 10 H 2.165540 2.475775 3.060384 1.091548 0.000000 11 H 2.140029 2.400225 2.460861 1.091792 1.744864 12 C 2.581139 3.484404 2.850282 1.514060 2.110335 13 H 3.518741 4.289725 3.816655 2.166828 2.464610 14 H 2.876752 3.862690 3.246834 2.177888 2.501865 15 C 2.539117 2.840441 3.462319 3.069628 2.770809 16 H 2.759091 2.631362 3.770310 3.295191 2.815812 17 H 2.839140 3.310417 3.791369 2.801008 2.309355 18 H 3.478921 3.784876 4.277821 4.105939 3.821495 19 O 2.443602 3.358989 2.661513 3.120712 3.542001 20 H 2.591658 3.541327 2.394852 3.370786 4.030620 21 O 2.951585 3.902909 2.647443 2.394144 3.324949 22 O 4.148948 5.153225 3.821070 3.571238 4.371235 11 12 13 14 15 11 H 0.000000 12 C 2.131048 0.000000 13 H 2.445600 1.089728 0.000000 14 H 3.059149 1.086767 1.785505 0.000000 15 C 4.046426 3.696979 4.497930 3.262738 0.000000 16 H 4.091511 4.263310 4.975839 4.041333 1.090285 17 H 3.828565 3.156849 3.786265 2.630178 1.089152 18 H 5.109925 4.550442 5.359361 3.929792 1.089238 19 O 4.090640 3.011195 4.039587 2.415554 2.345263 20 H 4.186751 3.165845 4.223369 2.757548 3.196958 21 O 2.650291 1.449508 2.053678 2.052049 4.614437 22 O 3.867967 2.279983 2.540920 2.493479 5.472749 16 17 18 19 20 16 H 0.000000 17 H 1.770988 0.000000 18 H 1.770345 1.760150 0.000000 19 O 3.309821 2.565585 2.616475 0.000000 20 H 4.066252 3.456993 3.500326 0.958880 0.000000 21 O 5.231974 4.303333 5.395082 3.260703 2.970386 22 O 6.224196 5.052491 6.113737 3.839360 3.491660 21 22 21 O 0.000000 22 O 1.300513 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 2.170491 -1.479469 1.541761 2 6 0 2.566433 -0.838026 0.751372 3 1 0 3.213192 -0.093009 1.216084 4 1 0 3.166541 -1.450971 0.079888 5 6 0 1.429724 -0.176580 -0.026150 6 6 0 0.534881 0.597499 0.955857 7 1 0 1.177963 1.251909 1.548566 8 1 0 0.108456 -0.121621 1.660774 9 6 0 -0.588852 1.454574 0.370837 10 1 0 -0.176004 2.227197 -0.280383 11 1 0 -1.080738 1.981022 1.191148 12 6 0 -1.640154 0.714684 -0.428978 13 1 0 -2.442154 1.379278 -0.749318 14 1 0 -1.223523 0.188841 -1.283946 15 6 0 1.991622 0.719407 -1.120236 16 1 0 2.529908 1.562983 -0.687400 17 1 0 1.196671 1.102816 -1.758440 18 1 0 2.678634 0.153183 -1.747807 19 8 0 0.681185 -1.182290 -0.712118 20 1 0 0.286524 -1.771072 -0.066339 21 8 0 -2.234318 -0.283184 0.438375 22 8 0 -3.117852 -1.004580 -0.186357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7787486 0.9168859 0.8453606 ********************************************************************** 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 -- -19.37052 -19.31778 -19.25372 -10.35229 -10.34346 Alpha occ. eigenvalues -- -10.30134 -10.29295 -10.27905 -10.27866 -1.30448 Alpha occ. eigenvalues -- -1.13267 -0.98779 -0.91183 -0.86150 -0.80067 Alpha occ. eigenvalues -- -0.78552 -0.71313 -0.66978 -0.61968 -0.61604 Alpha occ. eigenvalues -- -0.58642 -0.57441 -0.55982 -0.54536 -0.52330 Alpha occ. eigenvalues -- -0.50960 -0.48618 -0.47585 -0.46750 -0.45955 Alpha occ. eigenvalues -- -0.45289 -0.43908 -0.43151 -0.40609 -0.36461 Alpha occ. eigenvalues -- -0.36327 -0.35736 Alpha virt. eigenvalues -- 0.02672 0.03304 0.03662 0.04178 0.05189 Alpha virt. eigenvalues -- 0.05350 0.05605 0.05959 0.06122 0.07593 Alpha virt. eigenvalues -- 0.07913 0.07983 0.08745 0.10196 0.10498 Alpha virt. eigenvalues -- 0.10961 0.11279 0.11727 0.12045 0.12509 Alpha virt. eigenvalues -- 0.12997 0.13401 0.13820 0.13934 0.14150 Alpha virt. eigenvalues -- 0.14522 0.14912 0.15132 0.15549 0.16135 Alpha virt. eigenvalues -- 0.17281 0.17523 0.17841 0.18097 0.18980 Alpha virt. eigenvalues -- 0.19721 0.20256 0.20915 0.21534 0.21847 Alpha virt. eigenvalues -- 0.22191 0.23125 0.23283 0.23588 0.24033 Alpha virt. eigenvalues -- 0.24312 0.24458 0.24941 0.25535 0.26279 Alpha virt. eigenvalues -- 0.26553 0.26931 0.27368 0.27782 0.28389 Alpha virt. eigenvalues -- 0.28856 0.29067 0.29942 0.30213 0.30946 Alpha virt. eigenvalues -- 0.31317 0.31442 0.32266 0.32667 0.33666 Alpha virt. eigenvalues -- 0.33961 0.34610 0.35225 0.35453 0.35561 Alpha virt. eigenvalues -- 0.36342 0.36772 0.37214 0.37988 0.38056 Alpha virt. eigenvalues -- 0.38456 0.38637 0.39194 0.39741 0.39947 Alpha virt. eigenvalues -- 0.40511 0.40767 0.41191 0.41380 0.41848 Alpha virt. eigenvalues -- 0.42634 0.42767 0.43289 0.43788 0.44102 Alpha virt. eigenvalues -- 0.44754 0.44905 0.45530 0.46336 0.46545 Alpha virt. eigenvalues -- 0.47324 0.47679 0.48460 0.48863 0.49157 Alpha virt. eigenvalues -- 0.49657 0.49924 0.50435 0.51076 0.51842 Alpha virt. eigenvalues -- 0.52147 0.52624 0.53069 0.53745 0.53919 Alpha virt. eigenvalues -- 0.54223 0.54627 0.55388 0.55811 0.55971 Alpha virt. eigenvalues -- 0.56728 0.56788 0.57279 0.57974 0.59043 Alpha virt. eigenvalues -- 0.60092 0.60374 0.60797 0.61320 0.61853 Alpha virt. eigenvalues -- 0.62301 0.62483 0.63127 0.63968 0.64178 Alpha virt. eigenvalues -- 0.64553 0.65406 0.66056 0.67367 0.68146 Alpha virt. eigenvalues -- 0.68777 0.69664 0.70228 0.71662 0.72093 Alpha virt. eigenvalues -- 0.72986 0.73496 0.73920 0.74104 0.75208 Alpha virt. eigenvalues -- 0.75238 0.76214 0.76513 0.77182 0.78007 Alpha virt. eigenvalues -- 0.78420 0.78728 0.79654 0.80039 0.80649 Alpha virt. eigenvalues -- 0.81308 0.81912 0.82927 0.83261 0.84049 Alpha virt. eigenvalues -- 0.84092 0.84543 0.85380 0.85736 0.86496 Alpha virt. eigenvalues -- 0.86717 0.87059 0.87944 0.88268 0.89178 Alpha virt. eigenvalues -- 0.89744 0.90364 0.90595 0.92302 0.92465 Alpha virt. eigenvalues -- 0.92810 0.93656 0.94410 0.94800 0.95469 Alpha virt. eigenvalues -- 0.95967 0.96641 0.97278 0.98005 0.98144 Alpha virt. eigenvalues -- 0.98708 0.99531 0.99933 1.00612 1.00986 Alpha virt. eigenvalues -- 1.01462 1.01991 1.02755 1.03358 1.04184 Alpha virt. eigenvalues -- 1.04840 1.05284 1.06145 1.07539 1.08602 Alpha virt. eigenvalues -- 1.08933 1.09286 1.09679 1.10685 1.11461 Alpha virt. eigenvalues -- 1.12181 1.12595 1.13388 1.13729 1.14199 Alpha virt. eigenvalues -- 1.14885 1.15858 1.16448 1.16731 1.17322 Alpha virt. eigenvalues -- 1.18350 1.18714 1.19050 1.20272 1.20802 Alpha virt. eigenvalues -- 1.21234 1.22155 1.23010 1.23806 1.24204 Alpha virt. eigenvalues -- 1.24472 1.25188 1.25961 1.27697 1.28077 Alpha virt. eigenvalues -- 1.28988 1.29488 1.30890 1.31454 1.31567 Alpha virt. eigenvalues -- 1.32633 1.33806 1.34226 1.35291 1.35935 Alpha virt. eigenvalues -- 1.36344 1.37352 1.37985 1.39344 1.39656 Alpha virt. eigenvalues -- 1.40491 1.40774 1.41140 1.42711 1.43089 Alpha virt. eigenvalues -- 1.43538 1.45053 1.45271 1.45465 1.46244 Alpha virt. eigenvalues -- 1.46581 1.47294 1.48168 1.48927 1.49920 Alpha virt. eigenvalues -- 1.50284 1.50685 1.52123 1.52313 1.53687 Alpha virt. eigenvalues -- 1.54298 1.55413 1.55919 1.56365 1.56895 Alpha virt. eigenvalues -- 1.57542 1.58488 1.59434 1.60020 1.60487 Alpha virt. eigenvalues -- 1.61377 1.62028 1.62698 1.62978 1.63998 Alpha virt. eigenvalues -- 1.64723 1.64914 1.65326 1.65926 1.66427 Alpha virt. eigenvalues -- 1.68023 1.68168 1.68805 1.69373 1.70533 Alpha virt. eigenvalues -- 1.71241 1.71502 1.72539 1.72990 1.73773 Alpha virt. eigenvalues -- 1.74764 1.75439 1.75714 1.76831 1.77856 Alpha virt. eigenvalues -- 1.78637 1.79356 1.80005 1.80438 1.81084 Alpha virt. eigenvalues -- 1.82294 1.82813 1.83620 1.84494 1.85673 Alpha virt. eigenvalues -- 1.85950 1.87214 1.88632 1.88969 1.89586 Alpha virt. eigenvalues -- 1.90376 1.91216 1.92028 1.93098 1.93539 Alpha virt. eigenvalues -- 1.93915 1.95174 1.96457 1.97116 1.98072 Alpha virt. eigenvalues -- 1.99705 2.00425 2.00637 2.01048 2.02613 Alpha virt. eigenvalues -- 2.03579 2.05616 2.05990 2.06465 2.07131 Alpha virt. eigenvalues -- 2.07316 2.07786 2.08593 2.10573 2.10768 Alpha virt. eigenvalues -- 2.11989 2.12381 2.13882 2.14162 2.15446 Alpha virt. eigenvalues -- 2.16444 2.17580 2.18297 2.18789 2.19239 Alpha virt. eigenvalues -- 2.20828 2.21953 2.22800 2.23494 2.23666 Alpha virt. eigenvalues -- 2.25532 2.25680 2.26655 2.28306 2.29615 Alpha virt. eigenvalues -- 2.30434 2.31034 2.32106 2.33405 2.33699 Alpha virt. eigenvalues -- 2.35373 2.37102 2.38149 2.38474 2.40994 Alpha virt. eigenvalues -- 2.41492 2.42311 2.43707 2.44613 2.45773 Alpha virt. eigenvalues -- 2.47537 2.49243 2.50395 2.52669 2.53048 Alpha virt. eigenvalues -- 2.54467 2.56628 2.57978 2.59670 2.61329 Alpha virt. eigenvalues -- 2.62505 2.64410 2.66365 2.67736 2.69682 Alpha virt. eigenvalues -- 2.72622 2.74450 2.75514 2.78309 2.79596 Alpha virt. eigenvalues -- 2.81643 2.83323 2.83666 2.87267 2.90971 Alpha virt. eigenvalues -- 2.91714 2.94632 2.95091 2.97825 2.99395 Alpha virt. eigenvalues -- 3.00987 3.02288 3.06328 3.06749 3.07712 Alpha virt. eigenvalues -- 3.10575 3.12056 3.14341 3.17850 3.19135 Alpha virt. eigenvalues -- 3.22806 3.23595 3.26855 3.28477 3.29139 Alpha virt. eigenvalues -- 3.30049 3.32091 3.34430 3.35010 3.36818 Alpha virt. eigenvalues -- 3.37370 3.38792 3.39324 3.42581 3.43348 Alpha virt. eigenvalues -- 3.44622 3.46445 3.47161 3.48319 3.49336 Alpha virt. eigenvalues -- 3.50760 3.52444 3.52854 3.54229 3.55486 Alpha virt. eigenvalues -- 3.56359 3.57928 3.58119 3.59205 3.61151 Alpha virt. eigenvalues -- 3.62135 3.62822 3.63027 3.63887 3.65846 Alpha virt. eigenvalues -- 3.66595 3.67729 3.68482 3.69330 3.70317 Alpha virt. eigenvalues -- 3.71475 3.72338 3.73583 3.74285 3.75284 Alpha virt. eigenvalues -- 3.76282 3.78419 3.79590 3.80548 3.82068 Alpha virt. eigenvalues -- 3.82634 3.83461 3.84356 3.84936 3.85894 Alpha virt. eigenvalues -- 3.86888 3.87883 3.89384 3.90743 3.91373 Alpha virt. eigenvalues -- 3.92208 3.92389 3.94594 3.95575 3.96442 Alpha virt. eigenvalues -- 3.98509 3.99427 4.00321 4.00882 4.02393 Alpha virt. eigenvalues -- 4.04015 4.04874 4.05770 4.07023 4.08104 Alpha virt. eigenvalues -- 4.08642 4.10420 4.12097 4.13779 4.14706 Alpha virt. eigenvalues -- 4.15446 4.15864 4.17463 4.20479 4.20884 Alpha virt. eigenvalues -- 4.22833 4.23613 4.24713 4.25624 4.27143 Alpha virt. eigenvalues -- 4.28140 4.31049 4.32172 4.33487 4.34394 Alpha virt. eigenvalues -- 4.35868 4.36806 4.38982 4.40477 4.41135 Alpha virt. eigenvalues -- 4.42558 4.42964 4.44280 4.46046 4.47460 Alpha virt. eigenvalues -- 4.48609 4.51605 4.52276 4.54250 4.55473 Alpha virt. eigenvalues -- 4.55834 4.56603 4.59683 4.60869 4.61728 Alpha virt. eigenvalues -- 4.62229 4.63309 4.65505 4.65853 4.67402 Alpha virt. eigenvalues -- 4.67744 4.68840 4.70883 4.72139 4.73660 Alpha virt. eigenvalues -- 4.76378 4.77824 4.78628 4.80134 4.81405 Alpha virt. eigenvalues -- 4.84101 4.84592 4.86363 4.87516 4.90816 Alpha virt. eigenvalues -- 4.91214 4.93431 4.93752 4.95937 4.96350 Alpha virt. eigenvalues -- 4.97343 4.98917 4.99896 5.01468 5.02710 Alpha virt. eigenvalues -- 5.07084 5.08555 5.08952 5.10230 5.10962 Alpha virt. eigenvalues -- 5.12421 5.13063 5.14157 5.16330 5.16844 Alpha virt. eigenvalues -- 5.17976 5.19980 5.21412 5.23644 5.24277 Alpha virt. eigenvalues -- 5.25976 5.27572 5.28029 5.29755 5.31895 Alpha virt. eigenvalues -- 5.32934 5.35356 5.35774 5.37117 5.38612 Alpha virt. eigenvalues -- 5.41337 5.42810 5.43587 5.45038 5.47294 Alpha virt. eigenvalues -- 5.48584 5.49422 5.50787 5.54240 5.57151 Alpha virt. eigenvalues -- 5.58450 5.59323 5.61295 5.65102 5.66240 Alpha virt. eigenvalues -- 5.67006 5.69955 5.72105 5.75138 5.75611 Alpha virt. eigenvalues -- 5.82976 5.83804 5.86079 5.89489 5.90079 Alpha virt. eigenvalues -- 5.92908 5.94594 5.94802 5.98146 5.99145 Alpha virt. eigenvalues -- 6.00589 6.04851 6.05304 6.06487 6.09611 Alpha virt. eigenvalues -- 6.15991 6.17200 6.18301 6.20822 6.21774 Alpha virt. eigenvalues -- 6.25321 6.35751 6.40681 6.42255 6.46325 Alpha virt. eigenvalues -- 6.52833 6.56055 6.58835 6.60934 6.61822 Alpha virt. eigenvalues -- 6.64032 6.64777 6.68866 6.69069 6.72151 Alpha virt. eigenvalues -- 6.74615 6.76511 6.77565 6.78465 6.81859 Alpha virt. eigenvalues -- 6.88921 6.94333 6.94981 6.98193 7.08017 Alpha virt. eigenvalues -- 7.09026 7.17837 7.18284 7.21448 7.26036 Alpha virt. eigenvalues -- 7.27031 7.29930 7.36573 7.37475 7.45073 Alpha virt. eigenvalues -- 7.57413 7.68484 7.77977 7.95500 7.99346 Alpha virt. eigenvalues -- 8.29455 8.36194 13.21799 14.98454 17.04329 Alpha virt. eigenvalues -- 17.39487 17.59958 17.75283 18.26521 18.53373 Alpha virt. eigenvalues -- 19.44075 Beta occ. eigenvalues -- -19.36164 -19.30100 -19.25371 -10.35229 -10.34382 Beta occ. eigenvalues -- -10.30136 -10.29295 -10.27905 -10.27866 -1.27611 Beta occ. eigenvalues -- -1.13265 -0.96129 -0.90765 -0.85388 -0.80034 Beta occ. eigenvalues -- -0.77966 -0.70963 -0.66901 -0.60414 -0.59317 Beta occ. eigenvalues -- -0.58193 -0.56861 -0.54655 -0.54151 -0.50806 Beta occ. eigenvalues -- -0.50323 -0.47725 -0.47269 -0.46351 -0.45395 Beta occ. eigenvalues -- -0.44541 -0.43716 -0.42696 -0.40490 -0.35918 Beta occ. eigenvalues -- -0.34495 Beta virt. eigenvalues -- -0.02841 0.02680 0.03332 0.03662 0.04229 Beta virt. eigenvalues -- 0.05234 0.05362 0.05621 0.06056 0.06136 Beta virt. eigenvalues -- 0.07670 0.07907 0.08000 0.08772 0.10271 Beta virt. eigenvalues -- 0.10544 0.10999 0.11319 0.11736 0.12051 Beta virt. eigenvalues -- 0.12532 0.13012 0.13458 0.13880 0.13963 Beta virt. eigenvalues -- 0.14260 0.14622 0.14942 0.15240 0.15589 Beta virt. eigenvalues -- 0.16236 0.17331 0.17623 0.17972 0.18169 Beta virt. eigenvalues -- 0.18999 0.19808 0.20345 0.21027 0.21574 Beta virt. eigenvalues -- 0.21963 0.22469 0.23229 0.23422 0.23648 Beta virt. eigenvalues -- 0.24240 0.24427 0.24767 0.25110 0.25739 Beta virt. eigenvalues -- 0.26380 0.26583 0.27143 0.27526 0.27814 Beta virt. eigenvalues -- 0.28501 0.28959 0.29207 0.29983 0.30324 Beta virt. eigenvalues -- 0.30960 0.31357 0.31508 0.32257 0.32687 Beta virt. eigenvalues -- 0.33674 0.34020 0.34620 0.35278 0.35525 Beta virt. eigenvalues -- 0.35635 0.36349 0.36829 0.37253 0.38020 Beta virt. eigenvalues -- 0.38097 0.38478 0.38686 0.39229 0.39775 Beta virt. eigenvalues -- 0.39989 0.40557 0.40792 0.41196 0.41386 Beta virt. eigenvalues -- 0.41871 0.42702 0.42829 0.43300 0.43843 Beta virt. eigenvalues -- 0.44130 0.44795 0.44946 0.45538 0.46344 Beta virt. eigenvalues -- 0.46578 0.47358 0.47704 0.48546 0.48902 Beta virt. eigenvalues -- 0.49200 0.49705 0.49952 0.50452 0.51092 Beta virt. eigenvalues -- 0.51864 0.52181 0.52672 0.53072 0.53760 Beta virt. eigenvalues -- 0.53964 0.54237 0.54637 0.55400 0.55820 Beta virt. eigenvalues -- 0.56029 0.56741 0.56905 0.57311 0.57989 Beta virt. eigenvalues -- 0.59083 0.60156 0.60428 0.60832 0.61362 Beta virt. eigenvalues -- 0.61903 0.62334 0.62501 0.63157 0.63993 Beta virt. eigenvalues -- 0.64219 0.64634 0.65520 0.66076 0.67421 Beta virt. eigenvalues -- 0.68166 0.68894 0.69712 0.70252 0.71677 Beta virt. eigenvalues -- 0.72169 0.73062 0.73530 0.73950 0.74132 Beta virt. eigenvalues -- 0.75233 0.75395 0.76277 0.76589 0.77405 Beta virt. eigenvalues -- 0.78069 0.78521 0.79160 0.79746 0.80083 Beta virt. eigenvalues -- 0.80862 0.81476 0.81954 0.83034 0.83366 Beta virt. eigenvalues -- 0.84092 0.84186 0.84593 0.85453 0.85772 Beta virt. eigenvalues -- 0.86549 0.86751 0.87211 0.87992 0.88279 Beta virt. eigenvalues -- 0.89247 0.89802 0.90400 0.90722 0.92345 Beta virt. eigenvalues -- 0.92621 0.92892 0.93686 0.94456 0.94849 Beta virt. eigenvalues -- 0.95485 0.96036 0.96704 0.97387 0.98111 Beta virt. eigenvalues -- 0.98224 0.98793 0.99624 0.99995 1.00629 Beta virt. eigenvalues -- 1.01043 1.01507 1.02032 1.02946 1.03410 Beta virt. eigenvalues -- 1.04253 1.04893 1.05348 1.06230 1.07577 Beta virt. eigenvalues -- 1.08758 1.09022 1.09329 1.09807 1.10732 Beta virt. eigenvalues -- 1.11506 1.12256 1.12675 1.13444 1.13808 Beta virt. eigenvalues -- 1.14266 1.14885 1.15889 1.16482 1.16816 Beta virt. eigenvalues -- 1.17410 1.18385 1.18809 1.19071 1.20327 Beta virt. eigenvalues -- 1.20846 1.21255 1.22245 1.23052 1.23833 Beta virt. eigenvalues -- 1.24270 1.24516 1.25426 1.26004 1.27728 Beta virt. eigenvalues -- 1.28102 1.29036 1.29514 1.30931 1.31484 Beta virt. eigenvalues -- 1.31595 1.32669 1.33850 1.34337 1.35407 Beta virt. eigenvalues -- 1.35957 1.36391 1.37478 1.38130 1.39388 Beta virt. eigenvalues -- 1.39699 1.40585 1.40827 1.41358 1.42755 Beta virt. eigenvalues -- 1.43423 1.43640 1.45071 1.45336 1.45543 Beta virt. eigenvalues -- 1.46322 1.46626 1.47335 1.48222 1.49034 Beta virt. eigenvalues -- 1.49942 1.50341 1.50694 1.52284 1.52364 Beta virt. eigenvalues -- 1.53726 1.54375 1.55497 1.55946 1.56421 Beta virt. eigenvalues -- 1.56928 1.57579 1.58530 1.59451 1.60136 Beta virt. eigenvalues -- 1.60561 1.61400 1.62074 1.62760 1.63021 Beta virt. eigenvalues -- 1.64027 1.64789 1.64948 1.65371 1.65967 Beta virt. eigenvalues -- 1.66473 1.68095 1.68223 1.68854 1.69467 Beta virt. eigenvalues -- 1.70618 1.71328 1.71516 1.72575 1.73031 Beta virt. eigenvalues -- 1.73827 1.74802 1.75487 1.75779 1.76856 Beta virt. eigenvalues -- 1.77898 1.78676 1.79432 1.80060 1.80472 Beta virt. eigenvalues -- 1.81128 1.82380 1.82895 1.83664 1.84548 Beta virt. eigenvalues -- 1.85824 1.86033 1.87259 1.88752 1.89013 Beta virt. eigenvalues -- 1.89648 1.90496 1.91276 1.92124 1.93209 Beta virt. eigenvalues -- 1.93595 1.94025 1.95249 1.96550 1.97350 Beta virt. eigenvalues -- 1.98223 1.99773 2.00525 2.00830 2.01155 Beta virt. eigenvalues -- 2.02721 2.03685 2.05706 2.06251 2.06647 Beta virt. eigenvalues -- 2.07230 2.07636 2.08144 2.09314 2.10794 Beta virt. eigenvalues -- 2.10916 2.12267 2.13106 2.13969 2.14366 Beta virt. eigenvalues -- 2.16111 2.16629 2.17991 2.18738 2.18948 Beta virt. eigenvalues -- 2.19430 2.21307 2.22045 2.22970 2.23738 Beta virt. eigenvalues -- 2.23992 2.25778 2.26041 2.26997 2.28695 Beta virt. eigenvalues -- 2.29879 2.30762 2.31214 2.32392 2.33805 Beta virt. eigenvalues -- 2.33983 2.35467 2.37438 2.38284 2.38802 Beta virt. eigenvalues -- 2.41138 2.41678 2.42539 2.43904 2.44876 Beta virt. eigenvalues -- 2.45855 2.47699 2.49356 2.50765 2.52755 Beta virt. eigenvalues -- 2.53170 2.54732 2.56761 2.58120 2.59880 Beta virt. eigenvalues -- 2.61732 2.62680 2.64583 2.66715 2.67996 Beta virt. eigenvalues -- 2.70024 2.72903 2.74572 2.75670 2.78769 Beta virt. eigenvalues -- 2.79889 2.81933 2.83697 2.84011 2.87496 Beta virt. eigenvalues -- 2.91061 2.91870 2.94800 2.95261 2.97893 Beta virt. eigenvalues -- 2.99714 3.01308 3.02513 3.06476 3.06841 Beta virt. eigenvalues -- 3.07858 3.10774 3.12235 3.14429 3.18058 Beta virt. eigenvalues -- 3.19753 3.23385 3.23706 3.26951 3.28620 Beta virt. eigenvalues -- 3.29320 3.30226 3.32116 3.34738 3.35123 Beta virt. eigenvalues -- 3.36923 3.37648 3.38850 3.39524 3.42729 Beta virt. eigenvalues -- 3.43457 3.44705 3.46559 3.47219 3.48426 Beta virt. eigenvalues -- 3.49490 3.50822 3.52516 3.52904 3.54420 Beta virt. eigenvalues -- 3.55516 3.56400 3.57977 3.58162 3.59250 Beta virt. eigenvalues -- 3.61228 3.62157 3.62854 3.63139 3.63983 Beta virt. eigenvalues -- 3.65932 3.66652 3.67813 3.68561 3.69386 Beta virt. eigenvalues -- 3.70344 3.71500 3.72365 3.73609 3.74309 Beta virt. eigenvalues -- 3.75293 3.76301 3.78502 3.79626 3.80619 Beta virt. eigenvalues -- 3.82098 3.82674 3.83489 3.84397 3.84974 Beta virt. eigenvalues -- 3.85939 3.86966 3.87943 3.89389 3.90804 Beta virt. eigenvalues -- 3.91404 3.92253 3.92422 3.94707 3.95606 Beta virt. eigenvalues -- 3.96541 3.98606 3.99459 4.00341 4.00909 Beta virt. eigenvalues -- 4.02490 4.04089 4.04919 4.05856 4.07087 Beta virt. eigenvalues -- 4.08127 4.08788 4.10530 4.12194 4.13825 Beta virt. eigenvalues -- 4.14883 4.15499 4.15936 4.17639 4.20738 Beta virt. eigenvalues -- 4.21491 4.22993 4.23654 4.24789 4.25680 Beta virt. eigenvalues -- 4.27273 4.28318 4.31196 4.32292 4.33537 Beta virt. eigenvalues -- 4.34976 4.36357 4.37716 4.39195 4.40781 Beta virt. eigenvalues -- 4.41550 4.42611 4.43150 4.44395 4.46352 Beta virt. eigenvalues -- 4.47750 4.48993 4.51650 4.53446 4.54274 Beta virt. eigenvalues -- 4.55634 4.55942 4.57057 4.59737 4.61037 Beta virt. eigenvalues -- 4.61828 4.62787 4.63541 4.65677 4.66126 Beta virt. eigenvalues -- 4.67656 4.67861 4.69010 4.71028 4.72206 Beta virt. eigenvalues -- 4.73748 4.76611 4.77939 4.78796 4.80260 Beta virt. eigenvalues -- 4.81439 4.84117 4.84653 4.86547 4.87540 Beta virt. eigenvalues -- 4.90918 4.91284 4.93547 4.93838 4.95983 Beta virt. eigenvalues -- 4.96459 4.97466 4.99017 4.99989 5.01576 Beta virt. eigenvalues -- 5.02808 5.07113 5.08611 5.09056 5.10302 Beta virt. eigenvalues -- 5.10973 5.12435 5.13125 5.14187 5.16367 Beta virt. eigenvalues -- 5.16888 5.18034 5.20046 5.21453 5.23692 Beta virt. eigenvalues -- 5.24344 5.26019 5.27608 5.28045 5.29859 Beta virt. eigenvalues -- 5.31997 5.33011 5.35393 5.35839 5.37158 Beta virt. eigenvalues -- 5.38714 5.41370 5.42851 5.43610 5.45048 Beta virt. eigenvalues -- 5.47310 5.48615 5.49448 5.50841 5.54253 Beta virt. eigenvalues -- 5.57205 5.58522 5.59358 5.61328 5.65144 Beta virt. eigenvalues -- 5.66402 5.67052 5.70000 5.72699 5.75320 Beta virt. eigenvalues -- 5.75771 5.83056 5.83994 5.86208 5.89555 Beta virt. eigenvalues -- 5.90174 5.93715 5.94611 5.95330 5.98781 Beta virt. eigenvalues -- 5.99523 6.01105 6.05040 6.05717 6.07541 Beta virt. eigenvalues -- 6.09734 6.16153 6.18114 6.21705 6.23439 Beta virt. eigenvalues -- 6.24651 6.26669 6.36268 6.41560 6.44684 Beta virt. eigenvalues -- 6.48082 6.53224 6.56905 6.59006 6.61610 Beta virt. eigenvalues -- 6.63052 6.64329 6.66595 6.69264 6.70473 Beta virt. eigenvalues -- 6.73466 6.75670 6.77511 6.79138 6.82996 Beta virt. eigenvalues -- 6.83633 6.89762 6.95909 6.98188 7.01390 Beta virt. eigenvalues -- 7.08144 7.09177 7.19636 7.19923 7.23265 Beta virt. eigenvalues -- 7.27153 7.27908 7.31808 7.37553 7.37969 Beta virt. eigenvalues -- 7.48135 7.57471 7.68526 7.78992 7.96516 Beta virt. eigenvalues -- 7.99569 8.30471 8.36211 13.24726 14.99853 Beta virt. eigenvalues -- 17.04336 17.39487 17.59960 17.75282 18.26521 Beta virt. eigenvalues -- 18.53362 19.44073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369463 0.473217 0.016352 0.003512 -0.057486 -0.021135 2 C 0.473217 7.247800 0.471956 0.464059 -0.614020 -0.032884 3 H 0.016352 0.471956 0.360834 0.004667 -0.042802 -0.017947 4 H 0.003512 0.464059 0.004667 0.392874 -0.051009 -0.005940 5 C -0.057486 -0.614020 -0.042802 -0.051009 5.996629 0.062946 6 C -0.021135 -0.032884 -0.017947 -0.005940 0.062946 6.166677 7 H -0.010092 -0.025777 -0.016781 0.003323 -0.135912 0.357022 8 H -0.021274 -0.162915 -0.010741 -0.012654 -0.043247 0.338475 9 C 0.004158 0.038611 0.006448 0.000446 0.101059 -0.064595 10 H -0.000648 0.002049 0.000192 0.000234 0.002757 0.005925 11 H 0.000850 0.016755 0.002169 0.000645 -0.033976 -0.150032 12 C 0.001479 -0.013742 -0.000568 0.002923 -0.016492 0.146201 13 H 0.000114 -0.005014 -0.000436 -0.000151 0.017535 0.013539 14 H -0.000526 0.013251 0.001170 0.001231 -0.055518 -0.031920 15 C -0.006349 -0.184131 -0.026932 -0.045504 -0.759748 -0.076681 16 H -0.003695 -0.051622 -0.006895 -0.004185 -0.049591 -0.011721 17 H 0.001095 0.030332 0.003154 -0.003060 -0.078109 -0.045756 18 H -0.000478 -0.047562 -0.008915 -0.012338 -0.123383 0.008969 19 O 0.012791 0.042766 -0.001098 -0.014853 -0.672200 0.070892 20 H -0.002377 -0.008080 -0.004278 0.010706 0.038758 0.001609 21 O 0.000510 0.013477 0.000604 0.000302 -0.028433 -0.045843 22 O 0.000585 0.001117 0.000014 -0.000098 -0.004768 -0.013480 7 8 9 10 11 12 1 H -0.010092 -0.021274 0.004158 -0.000648 0.000850 0.001479 2 C -0.025777 -0.162915 0.038611 0.002049 0.016755 -0.013742 3 H -0.016781 -0.010741 0.006448 0.000192 0.002169 -0.000568 4 H 0.003323 -0.012654 0.000446 0.000234 0.000645 0.002923 5 C -0.135912 -0.043247 0.101059 0.002757 -0.033976 -0.016492 6 C 0.357022 0.338475 -0.064595 0.005925 -0.150032 0.146201 7 H 0.805669 -0.122723 -0.196956 -0.025832 -0.047146 0.044277 8 H -0.122723 0.752384 -0.055125 0.006490 -0.047740 -0.043541 9 C -0.196956 -0.055125 5.962731 0.438251 0.499666 -0.195460 10 H -0.025832 0.006490 0.438251 0.446675 -0.009612 -0.050117 11 H -0.047146 -0.047740 0.499666 -0.009612 0.699690 -0.161723 12 C 0.044277 -0.043541 -0.195460 -0.050117 -0.161723 6.042820 13 H 0.000637 0.012679 -0.104972 -0.008908 -0.077463 0.485721 14 H -0.000061 -0.013336 0.038598 0.009940 0.046385 0.145796 15 C 0.040356 0.060484 -0.030272 0.001405 0.003730 -0.026470 16 H 0.008779 0.010816 -0.005683 -0.000343 -0.002011 0.002221 17 H -0.000258 -0.002333 0.006194 -0.010583 0.003145 -0.007509 18 H 0.002366 0.005210 0.002645 0.003098 -0.000520 -0.001193 19 O 0.005667 0.027663 -0.014878 -0.000772 -0.000244 -0.038819 20 H 0.006981 -0.009547 -0.004323 -0.001248 0.000825 0.010171 21 O 0.010344 -0.054588 0.067754 0.008963 0.021488 0.008500 22 O -0.001752 0.009451 -0.002939 0.000156 -0.004960 -0.122135 13 14 15 16 17 18 1 H 0.000114 -0.000526 -0.006349 -0.003695 0.001095 -0.000478 2 C -0.005014 0.013251 -0.184131 -0.051622 0.030332 -0.047562 3 H -0.000436 0.001170 -0.026932 -0.006895 0.003154 -0.008915 4 H -0.000151 0.001231 -0.045504 -0.004185 -0.003060 -0.012338 5 C 0.017535 -0.055518 -0.759748 -0.049591 -0.078109 -0.123383 6 C 0.013539 -0.031920 -0.076681 -0.011721 -0.045756 0.008969 7 H 0.000637 -0.000061 0.040356 0.008779 -0.000258 0.002366 8 H 0.012679 -0.013336 0.060484 0.010816 -0.002333 0.005210 9 C -0.104972 0.038598 -0.030272 -0.005683 0.006194 0.002645 10 H -0.008908 0.009940 0.001405 -0.000343 -0.010583 0.003098 11 H -0.077463 0.046385 0.003730 -0.002011 0.003145 -0.000520 12 C 0.485721 0.145796 -0.026470 0.002221 -0.007509 -0.001193 13 H 0.623455 -0.160858 -0.003059 0.000767 -0.003589 0.000204 14 H -0.160858 0.570248 -0.000888 -0.002473 0.003234 -0.001874 15 C -0.003059 -0.000888 7.048948 0.433343 0.365205 0.579950 16 H 0.000767 -0.002473 0.433343 0.339029 -0.006292 0.022466 17 H -0.003589 0.003234 0.365205 -0.006292 0.428767 -0.025406 18 H 0.000204 -0.001874 0.579950 0.022466 -0.025406 0.429929 19 O -0.001060 0.047155 0.064540 0.001575 0.045091 -0.003518 20 H 0.002173 -0.000824 -0.011516 0.001661 -0.009252 0.002830 21 O -0.090862 0.059810 0.004026 -0.000775 0.000828 -0.000114 22 O 0.019513 0.041219 0.002549 0.000270 0.001072 -0.000037 19 20 21 22 1 H 0.012791 -0.002377 0.000510 0.000585 2 C 0.042766 -0.008080 0.013477 0.001117 3 H -0.001098 -0.004278 0.000604 0.000014 4 H -0.014853 0.010706 0.000302 -0.000098 5 C -0.672200 0.038758 -0.028433 -0.004768 6 C 0.070892 0.001609 -0.045843 -0.013480 7 H 0.005667 0.006981 0.010344 -0.001752 8 H 0.027663 -0.009547 -0.054588 0.009451 9 C -0.014878 -0.004323 0.067754 -0.002939 10 H -0.000772 -0.001248 0.008963 0.000156 11 H -0.000244 0.000825 0.021488 -0.004960 12 C -0.038819 0.010171 0.008500 -0.122135 13 H -0.001060 0.002173 -0.090862 0.019513 14 H 0.047155 -0.000824 0.059810 0.041219 15 C 0.064540 -0.011516 0.004026 0.002549 16 H 0.001575 0.001661 -0.000775 0.000270 17 H 0.045091 -0.009252 0.000828 0.001072 18 H -0.003518 0.002830 -0.000114 -0.000037 19 O 9.257221 0.050800 -0.007913 -0.001093 20 H 0.050800 0.822300 0.008367 0.002306 21 O -0.007913 0.008367 8.477025 -0.308263 22 O -0.001093 0.002306 -0.308263 8.781633 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000728 -0.000980 -0.000446 0.000309 -0.000147 0.000437 2 C -0.000980 -0.002937 0.000430 0.000417 0.007620 0.010188 3 H -0.000446 0.000430 0.001040 -0.000217 0.000939 -0.000754 4 H 0.000309 0.000417 -0.000217 -0.000118 -0.000388 0.000069 5 C -0.000147 0.007620 0.000939 -0.000388 -0.012881 -0.019979 6 C 0.000437 0.010188 -0.000754 0.000069 -0.019979 -0.013389 7 H -0.001909 -0.003050 0.002120 -0.000724 0.023992 -0.001945 8 H 0.001911 -0.000683 -0.001681 0.000439 -0.013498 -0.009570 9 C -0.000170 -0.003252 -0.000318 0.000162 0.005926 0.009414 10 H -0.000064 -0.000640 0.000028 -0.000018 0.001032 0.001217 11 H 0.000050 -0.000524 -0.000063 -0.000046 -0.004196 0.010685 12 C 0.000204 0.001382 -0.000028 0.000013 0.000502 -0.005654 13 H 0.000032 0.000516 0.000010 0.000051 0.002152 -0.004545 14 H -0.000211 -0.001377 -0.000035 -0.000105 -0.001779 0.012293 15 C 0.000463 -0.004974 -0.000581 0.000114 0.007812 0.006258 16 H 0.000180 0.001123 -0.000292 0.000246 -0.005320 -0.000978 17 H 0.000092 -0.000038 -0.000025 0.000021 -0.000245 0.000642 18 H -0.000027 -0.001026 -0.000075 -0.000053 0.002178 0.000576 19 O 0.000271 -0.000601 -0.000196 -0.000122 0.001098 -0.000595 20 H -0.000440 -0.000664 0.000181 -0.000030 0.002173 0.002160 21 O -0.000352 -0.000563 0.000049 0.000016 0.006518 0.001829 22 O -0.000029 -0.000828 -0.000037 -0.000074 -0.000854 0.002696 7 8 9 10 11 12 1 H -0.001909 0.001911 -0.000170 -0.000064 0.000050 0.000204 2 C -0.003050 -0.000683 -0.003252 -0.000640 -0.000524 0.001382 3 H 0.002120 -0.001681 -0.000318 0.000028 -0.000063 -0.000028 4 H -0.000724 0.000439 0.000162 -0.000018 -0.000046 0.000013 5 C 0.023992 -0.013498 0.005926 0.001032 -0.004196 0.000502 6 C -0.001945 -0.009570 0.009414 0.001217 0.010685 -0.005654 7 H 0.025495 -0.020896 0.000982 0.001278 -0.014741 0.004338 8 H -0.020896 0.039006 -0.008650 0.000581 0.008712 -0.004696 9 C 0.000982 -0.008650 0.033778 -0.001523 -0.003319 -0.016560 10 H 0.001278 0.000581 -0.001523 0.002321 0.001307 -0.004721 11 H -0.014741 0.008712 -0.003319 0.001307 0.021169 -0.018293 12 C 0.004338 -0.004696 -0.016560 -0.004721 -0.018293 0.005982 13 H 0.001633 -0.002808 -0.018186 -0.002621 -0.006934 0.020016 14 H 0.000136 0.003114 -0.004365 -0.000580 0.002152 -0.002406 15 C -0.010881 0.007687 -0.001351 0.000380 0.001519 -0.000107 16 H -0.002441 0.000973 0.002053 -0.000169 0.000506 0.000127 17 H -0.002184 0.001509 -0.000183 0.000518 0.000955 -0.000389 18 H -0.000421 0.000267 -0.000243 -0.000165 0.000083 0.000247 19 O -0.002083 0.003188 0.000138 -0.000025 0.000410 -0.000459 20 H 0.000770 -0.001573 -0.000541 0.000013 -0.000217 0.001210 21 O 0.001461 -0.010944 0.021115 0.001281 0.001684 0.002091 22 O -0.000411 0.003758 -0.008592 -0.000481 -0.000755 -0.005507 13 14 15 16 17 18 1 H 0.000032 -0.000211 0.000463 0.000180 0.000092 -0.000027 2 C 0.000516 -0.001377 -0.004974 0.001123 -0.000038 -0.001026 3 H 0.000010 -0.000035 -0.000581 -0.000292 -0.000025 -0.000075 4 H 0.000051 -0.000105 0.000114 0.000246 0.000021 -0.000053 5 C 0.002152 -0.001779 0.007812 -0.005320 -0.000245 0.002178 6 C -0.004545 0.012293 0.006258 -0.000978 0.000642 0.000576 7 H 0.001633 0.000136 -0.010881 -0.002441 -0.002184 -0.000421 8 H -0.002808 0.003114 0.007687 0.000973 0.001509 0.000267 9 C -0.018186 -0.004365 -0.001351 0.002053 -0.000183 -0.000243 10 H -0.002621 -0.000580 0.000380 -0.000169 0.000518 -0.000165 11 H -0.006934 0.002152 0.001519 0.000506 0.000955 0.000083 12 C 0.020016 -0.002406 -0.000107 0.000127 -0.000389 0.000247 13 H 0.046289 -0.014605 -0.000567 -0.000027 -0.001227 -0.000052 14 H -0.014605 0.023121 -0.000498 -0.000145 0.001557 0.000004 15 C -0.000567 -0.000498 -0.003317 0.002379 -0.000493 -0.001044 16 H -0.000027 -0.000145 0.002379 0.001134 0.000069 0.000555 17 H -0.001227 0.001557 -0.000493 0.000069 0.000828 -0.000266 18 H -0.000052 0.000004 -0.001044 0.000555 -0.000266 -0.000291 19 O -0.000547 -0.000172 -0.000173 0.000352 0.000077 -0.000201 20 H 0.000283 -0.001013 -0.001012 -0.000116 -0.000162 -0.000038 21 O -0.017477 -0.014183 -0.002349 -0.000148 -0.001008 -0.000095 22 O 0.010810 0.009095 0.000387 0.000026 0.000404 0.000056 19 20 21 22 1 H 0.000271 -0.000440 -0.000352 -0.000029 2 C -0.000601 -0.000664 -0.000563 -0.000828 3 H -0.000196 0.000181 0.000049 -0.000037 4 H -0.000122 -0.000030 0.000016 -0.000074 5 C 0.001098 0.002173 0.006518 -0.000854 6 C -0.000595 0.002160 0.001829 0.002696 7 H -0.002083 0.000770 0.001461 -0.000411 8 H 0.003188 -0.001573 -0.010944 0.003758 9 C 0.000138 -0.000541 0.021115 -0.008592 10 H -0.000025 0.000013 0.001281 -0.000481 11 H 0.000410 -0.000217 0.001684 -0.000755 12 C -0.000459 0.001210 0.002091 -0.005507 13 H -0.000547 0.000283 -0.017477 0.010810 14 H -0.000172 -0.001013 -0.014183 0.009095 15 C -0.000173 -0.001012 -0.002349 0.000387 16 H 0.000352 -0.000116 -0.000148 0.000026 17 H 0.000077 -0.000162 -0.001008 0.000404 18 H -0.000201 -0.000038 -0.000095 0.000056 19 O -0.000501 -0.000220 -0.001040 0.001507 20 H -0.000220 0.000496 -0.000233 -0.001096 21 O -0.001040 -0.000233 0.458392 -0.161527 22 O 0.001507 -0.001096 -0.161527 0.862021 Mulliken charges and spin densities: 1 2 1 H 0.239933 -0.000097 2 C -1.669641 -0.000459 3 H 0.269831 0.000048 4 H 0.264870 -0.000040 5 C 2.547011 0.002654 6 C -0.654322 0.001056 7 H 0.297870 0.000520 8 H 0.376112 -0.003852 9 C -0.491356 0.006314 10 H 0.181928 -0.001050 11 H 0.240079 0.000143 12 C -0.212341 -0.022707 13 H 0.280033 0.012196 14 H 0.290240 0.009999 15 C -1.432985 -0.000348 16 H 0.324359 0.000088 17 H 0.304030 0.000449 18 H 0.167671 -0.000035 19 O -0.869713 0.000106 20 H 0.091957 -0.000071 21 O -0.145206 0.284517 22 O -0.400359 0.710570 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.895007 -0.000549 5 C 2.547011 0.002654 6 C 0.019659 -0.002276 9 C -0.069348 0.005407 12 C 0.357931 -0.000512 15 C -0.636926 0.000155 19 O -0.777757 0.000035 21 O -0.145206 0.284517 22 O -0.400359 0.710570 Electronic spatial extent (au): = 1484.6228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3654 Y= 2.3061 Z= 0.9509 Tot= 3.4377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4529 YY= -54.3278 ZZ= -57.0960 XY= -4.1835 XZ= 1.5333 YZ= -2.2498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4940 YY= 3.6311 ZZ= 0.8629 XY= -4.1835 XZ= 1.5333 YZ= -2.2498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5015 YYY= -9.4605 ZZZ= -0.5699 XYY= -5.3197 XXY= 13.8188 XXZ= -1.9704 XZZ= -5.5202 YZZ= 0.2017 YYZ= 2.9991 XYZ= 0.1062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.4862 YYYY= -360.2520 ZZZZ= -266.4941 XXXY= -35.7613 XXXZ= -7.0408 YYYX= 7.1382 YYYZ= -0.6287 ZZZX= -4.4959 ZZZY= 1.2548 XXYY= -278.7168 XXZZ= -257.7711 YYZZ= -106.4159 XXYZ= 5.2852 YYXZ= 3.5499 ZZXY= 2.2316 N-N= 5.004922425928D+02 E-N=-2.081145096436D+03 KE= 4.593199729040D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00016 0.00006 0.00005 2 C(13) 0.00001 0.00674 0.00241 0.00225 3 H(1) 0.00000 0.00371 0.00132 0.00124 4 H(1) 0.00000 -0.00346 -0.00124 -0.00116 5 C(13) -0.00001 -0.01174 -0.00419 -0.00392 6 C(13) -0.00015 -0.16728 -0.05969 -0.05580 7 H(1) 0.00006 0.24715 0.08819 0.08244 8 H(1) 0.00014 0.62482 0.22295 0.20842 9 C(13) -0.00095 -1.06648 -0.38055 -0.35574 10 H(1) -0.00039 -1.74037 -0.62101 -0.58052 11 H(1) -0.00010 -0.44166 -0.15760 -0.14732 12 C(13) -0.01052 -11.83142 -4.22175 -3.94654 13 H(1) 0.00547 24.45780 8.72715 8.15824 14 H(1) 0.00491 21.96773 7.83863 7.32765 15 C(13) -0.00002 -0.02161 -0.00771 -0.00721 16 H(1) 0.00000 -0.00149 -0.00053 -0.00050 17 H(1) 0.00001 0.05014 0.01789 0.01672 18 H(1) 0.00000 -0.01838 -0.00656 -0.00613 19 O(17) 0.00022 -0.13325 -0.04755 -0.04445 20 H(1) 0.00001 0.03919 0.01399 0.01307 21 O(17) 0.03968 -24.05374 -8.58297 -8.02346 22 O(17) 0.03956 -23.98032 -8.55677 -7.99897 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001728 -0.000944 -0.000783 2 Atom 0.001851 -0.000944 -0.000906 3 Atom 0.001201 -0.000625 -0.000575 4 Atom 0.001334 -0.000648 -0.000686 5 Atom 0.003802 -0.001897 -0.001905 6 Atom 0.004607 -0.001914 -0.002693 7 Atom 0.001748 -0.000706 -0.001042 8 Atom 0.005190 -0.003962 -0.001228 9 Atom 0.001793 0.002791 -0.004583 10 Atom 0.000702 0.001709 -0.002410 11 Atom -0.000941 0.004083 -0.003143 12 Atom -0.002414 0.005659 -0.003244 13 Atom -0.008514 0.012610 -0.004095 14 Atom 0.002550 -0.004457 0.001907 15 Atom 0.001752 -0.000903 -0.000849 16 Atom 0.001092 -0.000389 -0.000703 17 Atom 0.001546 -0.000787 -0.000760 18 Atom 0.001223 -0.000703 -0.000520 19 Atom 0.004690 -0.003347 -0.001343 20 Atom 0.006705 -0.002505 -0.004200 21 Atom 0.421316 0.236192 -0.657508 22 Atom 0.786236 0.405453 -1.191688 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000474 0.000850 -0.000130 2 Atom -0.000090 0.000365 0.000003 3 Atom 0.000179 0.000357 0.000042 4 Atom -0.000260 0.000012 0.000008 5 Atom 0.000701 -0.000173 0.000051 6 Atom 0.003623 0.001543 0.000625 7 Atom 0.001639 0.001201 0.000651 8 Atom 0.001668 0.005458 0.000988 9 Atom 0.006313 -0.000467 0.000353 10 Atom 0.003407 -0.000555 -0.000500 11 Atom 0.004997 0.001934 0.003018 12 Atom 0.013355 -0.005114 -0.009330 13 Atom 0.004646 -0.000858 -0.009705 14 Atom 0.008712 -0.010488 -0.007192 15 Atom 0.000798 -0.000588 -0.000287 16 Atom 0.000811 -0.000266 -0.000111 17 Atom 0.001346 -0.001308 -0.000631 18 Atom 0.000312 -0.000658 -0.000094 19 Atom -0.001447 -0.002038 0.000056 20 Atom -0.003987 -0.000522 0.000463 21 Atom -1.131002 -0.479966 0.385364 22 Atom -2.108875 -0.842782 0.747491 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.561 -0.200 -0.187 -0.3304 -0.4593 0.8246 1 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 0.0002 0.8736 0.4867 Bcc 0.0021 1.104 0.394 0.368 0.9438 -0.1610 0.2886 Baa -0.0010 -0.130 -0.046 -0.043 -0.1199 -0.6232 0.7728 2 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 -0.0561 0.7814 0.6215 Bcc 0.0019 0.255 0.091 0.085 0.9912 -0.0312 0.1287 Baa -0.0007 -0.347 -0.124 -0.116 -0.0794 -0.6632 0.7443 3 H(1) Bbb -0.0006 -0.340 -0.121 -0.113 -0.1967 0.7424 0.6405 Bcc 0.0013 0.687 0.245 0.229 0.9772 0.0955 0.1894 Baa -0.0007 -0.370 -0.132 -0.123 -0.0841 -0.6199 0.7802 4 H(1) Bbb -0.0007 -0.360 -0.128 -0.120 0.0962 0.7742 0.6255 Bcc 0.0014 0.730 0.260 0.243 0.9918 -0.1277 0.0055 Baa -0.0020 -0.272 -0.097 -0.091 -0.1171 0.8443 -0.5229 5 C(13) Bbb -0.0019 -0.250 -0.089 -0.084 -0.0386 0.5223 0.8519 Bcc 0.0039 0.522 0.186 0.174 0.9924 0.1199 -0.0286 Baa -0.0035 -0.474 -0.169 -0.158 -0.4206 0.9015 0.1023 6 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 -0.1193 -0.1667 0.9788 Bcc 0.0065 0.875 0.312 0.292 0.8994 0.3995 0.1777 Baa -0.0016 -0.831 -0.296 -0.277 -0.1952 0.8045 -0.5610 7 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 -0.4956 0.4127 0.7642 Bcc 0.0030 1.615 0.576 0.539 0.8464 0.4272 0.3181 Baa -0.0044 -2.326 -0.830 -0.776 -0.4406 -0.2747 0.8547 8 H(1) Bbb -0.0043 -2.269 -0.810 -0.757 -0.2651 0.9494 0.1685 Bcc 0.0086 4.595 1.639 1.533 0.8577 0.1524 0.4911 Baa -0.0050 -0.665 -0.237 -0.222 0.3973 -0.3622 0.8432 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 0.6176 -0.5741 -0.5376 Bcc 0.0086 1.157 0.413 0.386 0.6788 0.7343 -0.0044 Baa -0.0025 -1.344 -0.479 -0.448 0.3025 -0.1321 0.9440 10 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.6962 -0.6457 -0.3135 Bcc 0.0047 2.522 0.900 0.841 0.6510 0.7520 -0.1034 Baa -0.0043 -2.284 -0.815 -0.762 -0.3446 -0.1296 0.9297 11 H(1) Bbb -0.0040 -2.138 -0.763 -0.713 0.7932 -0.5699 0.2146 Bcc 0.0083 4.422 1.578 1.475 0.5021 0.8114 0.2992 Baa -0.0127 -1.706 -0.609 -0.569 0.7169 -0.6497 -0.2530 12 C(13) Bbb -0.0076 -1.019 -0.364 -0.340 0.4540 0.1596 0.8766 Bcc 0.0203 2.725 0.972 0.909 0.5291 0.7433 -0.4094 Baa -0.0101 -5.405 -1.929 -1.803 0.8002 -0.3662 -0.4750 13 H(1) Bbb -0.0077 -4.123 -1.471 -1.375 0.5747 0.2418 0.7818 Bcc 0.0179 9.528 3.400 3.178 0.1714 0.8986 -0.4039 Baa -0.0103 -5.520 -1.970 -1.841 -0.5462 0.8373 0.0240 14 H(1) Bbb -0.0080 -4.245 -1.515 -1.416 0.5239 0.3191 0.7898 Bcc 0.0183 9.765 3.484 3.257 0.6537 0.4439 -0.6129 Baa -0.0012 -0.160 -0.057 -0.053 -0.1362 0.8622 0.4880 15 C(13) Bbb -0.0009 -0.124 -0.044 -0.041 0.3144 -0.4295 0.8466 Bcc 0.0021 0.284 0.101 0.095 0.9395 0.2687 -0.2126 Baa -0.0008 -0.400 -0.143 -0.134 -0.4072 0.7581 -0.5094 16 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 -0.1047 0.5153 0.8506 Bcc 0.0015 0.794 0.283 0.265 0.9073 0.3997 -0.1305 Baa -0.0014 -0.755 -0.269 -0.252 -0.2196 0.8841 0.4125 17 H(1) Bbb -0.0013 -0.718 -0.256 -0.239 0.4966 -0.2627 0.8273 Bcc 0.0028 1.473 0.526 0.491 0.8397 0.3866 -0.3814 Baa -0.0008 -0.404 -0.144 -0.135 -0.2791 0.8565 -0.4342 18 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 0.2049 0.4949 0.8444 Bcc 0.0015 0.796 0.284 0.265 0.9381 0.1467 -0.3136 Baa -0.0036 0.264 0.094 0.088 0.2065 0.9654 0.1591 19 O(17) Bbb -0.0019 0.137 0.049 0.046 0.2472 -0.2088 0.9462 Bcc 0.0055 -0.401 -0.143 -0.134 0.9467 -0.1560 -0.2818 Baa -0.0044 -2.343 -0.836 -0.782 -0.1445 -0.5130 0.8462 20 H(1) Bbb -0.0038 -2.046 -0.730 -0.682 0.3229 0.7839 0.5304 Bcc 0.0082 4.389 1.566 1.464 0.9353 -0.3498 -0.0523 Baa -0.8555 61.906 22.089 20.649 0.5747 0.3312 0.7484 21 O(17) Bbb -0.7730 55.936 19.959 18.658 0.4014 0.6829 -0.6104 Bcc 1.6286 -117.841 -42.049 -39.308 0.7132 -0.6512 -0.2595 Baa -1.5289 110.632 39.476 36.903 0.6926 0.6010 0.3988 22 O(17) Bbb -1.4860 107.525 38.368 35.866 -0.1041 -0.4638 0.8798 Bcc 3.0149 -218.157 -77.844 -72.769 0.7137 -0.6509 -0.2587 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M020\\0,2\H,-2.1353153 692,-1.5948005282,-1.4943957499\C,-2.5571021786,-0.9051639512,-0.75993 50246\H,-3.1905027684,-0.1944028031,-1.2918438122\H,-3.1766936523,-1.4 757963941,-0.0691341776\C,-1.4466287096,-0.1901971466,0.0080695137\C,- 0.5230532737,0.5223285088,-0.9937253283\H,-1.1485885217,1.1344065191,- 1.6473132063\H,-0.0733172521,-0.2391668067,-1.6369526814\C,0.580080910 6,1.4200041362,-0.4308057415\H,0.1454870666,2.2314702292,0.1558180124\ H,1.0963376555,1.8942526726,-1.2678099716\C,1.6073255856,0.7376795675, 0.4475898905\H,2.3975583724,1.424849874,0.7489803241\H,1.1652002213,0. 2665816247,1.3214631633\C,-2.0443111018,0.7724276846,1.0237832059\H,-2 .5704895823,1.5840427313,0.5206554701\H,-1.2705049826,1.1995444756,1.6 602171591\H,-2.7494843879,0.2452246946,1.6650537797\O,-0.7178963934,-1 .1463744023,0.7807210225\H,-0.3020241384,-1.7741080634,0.1870441132\O, 2.230366522,-0.3118103842,-0.3343715261\O,3.0953689783,-0.9876872385,0 .3629775649\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0456403\S2=0.7 54576\S2-1=0.\S2A=0.750014\RMSD=3.566e-09\RMSF=1.322e-05\Dipole=-0.920 2874,0.8774194,-0.4608979\Quadrupole=-3.4209564,2.9326478,0.4883086,3. 1030927,0.8101234,1.6268867\PG=C01 [X(C6H13O3)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 5 days 9 hours 31 minutes 13.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 00:19:11 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-r020-avtz.chk" ---- M020 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1353153692,-1.5948005282,-1.4943957499 C,0,-2.5571021786,-0.9051639512,-0.7599350246 H,0,-3.1905027684,-0.1944028031,-1.2918438122 H,0,-3.1766936523,-1.4757963941,-0.0691341776 C,0,-1.4466287096,-0.1901971466,0.0080695137 C,0,-0.5230532737,0.5223285088,-0.9937253283 H,0,-1.1485885217,1.1344065191,-1.6473132063 H,0,-0.0733172521,-0.2391668067,-1.6369526814 C,0,0.5800809106,1.4200041362,-0.4308057415 H,0,0.1454870666,2.2314702292,0.1558180124 H,0,1.0963376555,1.8942526726,-1.2678099716 C,0,1.6073255856,0.7376795675,0.4475898905 H,0,2.3975583724,1.424849874,0.7489803241 H,0,1.1652002213,0.2665816247,1.3214631633 C,0,-2.0443111018,0.7724276846,1.0237832059 H,0,-2.5704895823,1.5840427313,0.5206554701 H,0,-1.2705049826,1.1995444756,1.6602171591 H,0,-2.7494843879,0.2452246946,1.6650537797 O,0,-0.7178963934,-1.1463744023,0.7807210225 H,0,-0.3020241384,-1.7741080634,0.1870441132 O,0,2.230366522,-0.3118103842,-0.3343715261 O,0,3.0953689783,-0.9876872385,0.3629775649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5278 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4291 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0936 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5296 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5141 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4495 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9589 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3005 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9284 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.38 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6602 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6839 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2441 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8627 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.0217 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2485 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.2268 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1889 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.8554 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.2281 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7902 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.9124 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.7344 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.8886 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.72 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1801 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.2998 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.289 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 115.9983 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1022 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.0593 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.6453 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.6095 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.6961 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.7546 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.2412 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1019 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1453 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.637 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0428 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9421 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6995 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6351 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8029 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.9311 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8947 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.1704 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.741 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.0984 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.8007 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.7698 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.9305 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.809 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.6204 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.5402 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 51.9858 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.9605 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.9811 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.4242 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 175.6295 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 51.5711 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 172.2568 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 58.3105 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -65.7479 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.0531 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.1526 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.9387 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.658 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.1362 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.6498 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 176.2889 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.4946 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.7194 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 62.7325 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -57.4164 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -178.9202 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -60.7004 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.4035 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 61.1975 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 61.3309 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -54.3722 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -176.7713 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 175.878 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 60.1749 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -62.2241 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 175.8298 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -59.4875 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 58.51 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -60.5688 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 64.1139 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -177.8886 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 53.6189 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 178.3016 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -63.7009 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -177.5184 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 62.2761 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -56.0008 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 -2.135315 -1.594801 -1.494396 2 6 0 -2.557102 -0.905164 -0.759935 3 1 0 -3.190503 -0.194403 -1.291844 4 1 0 -3.176694 -1.475796 -0.069134 5 6 0 -1.446629 -0.190197 0.008070 6 6 0 -0.523053 0.522329 -0.993725 7 1 0 -1.148589 1.134407 -1.647313 8 1 0 -0.073317 -0.239167 -1.636953 9 6 0 0.580081 1.420004 -0.430806 10 1 0 0.145487 2.231470 0.155818 11 1 0 1.096338 1.894253 -1.267810 12 6 0 1.607326 0.737680 0.447590 13 1 0 2.397558 1.424850 0.748980 14 1 0 1.165200 0.266582 1.321463 15 6 0 -2.044311 0.772428 1.023783 16 1 0 -2.570490 1.584043 0.520655 17 1 0 -1.270505 1.199544 1.660217 18 1 0 -2.749484 0.245225 1.665054 19 8 0 -0.717896 -1.146374 0.780721 20 1 0 -0.302024 -1.774108 0.187044 21 8 0 2.230367 -0.311810 -0.334372 22 8 0 3.095369 -0.987687 0.362978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092216 0.000000 3 H 1.765095 1.090552 0.000000 4 H 1.769181 1.089367 1.771208 0.000000 5 C 2.169009 1.527796 2.175061 2.156815 0.000000 6 C 2.707821 2.495946 2.778105 3.448069 1.537621 7 H 2.906129 2.632717 2.462013 3.662925 2.140957 8 H 2.471821 2.716965 3.136551 3.690292 2.143474 9 C 4.194478 3.918756 4.191062 4.757081 2.625435 10 H 4.750328 4.240409 4.371431 4.983103 2.901919 11 H 4.761136 4.630582 4.768654 5.572508 3.526964 12 C 4.818624 4.636756 5.187828 5.296538 3.221920 13 H 5.890498 5.679300 6.165498 6.336825 4.234985 14 H 4.720933 4.422753 5.100395 4.880746 2.958936 15 C 3.457351 2.501783 2.758740 2.744316 1.521692 16 H 3.788780 2.799329 2.613893 3.174579 2.161882 17 H 4.302074 3.455758 3.787366 3.712366 2.166101 18 H 3.707427 2.690906 3.021757 2.480288 2.152353 19 O 2.717778 2.411324 3.363860 2.622300 1.429096 20 H 2.494063 2.595614 3.609139 2.901438 1.962377 21 O 4.695838 4.842833 5.506030 5.537284 3.694909 22 O 5.583769 5.763521 6.548276 6.305850 4.625115 6 7 8 9 10 6 C 0.000000 7 H 1.092296 0.000000 8 H 1.093563 1.744425 0.000000 9 C 1.529577 2.133015 2.152805 0.000000 10 H 2.165540 2.475775 3.060384 1.091548 0.000000 11 H 2.140029 2.400225 2.460861 1.091792 1.744864 12 C 2.581139 3.484404 2.850282 1.514060 2.110335 13 H 3.518741 4.289725 3.816655 2.166828 2.464610 14 H 2.876752 3.862690 3.246834 2.177888 2.501865 15 C 2.539117 2.840441 3.462319 3.069628 2.770809 16 H 2.759091 2.631362 3.770310 3.295191 2.815812 17 H 2.839140 3.310417 3.791369 2.801008 2.309355 18 H 3.478921 3.784876 4.277821 4.105939 3.821495 19 O 2.443602 3.358989 2.661513 3.120712 3.542001 20 H 2.591658 3.541327 2.394852 3.370786 4.030620 21 O 2.951585 3.902909 2.647443 2.394144 3.324949 22 O 4.148948 5.153225 3.821070 3.571238 4.371235 11 12 13 14 15 11 H 0.000000 12 C 2.131048 0.000000 13 H 2.445600 1.089728 0.000000 14 H 3.059149 1.086767 1.785505 0.000000 15 C 4.046426 3.696979 4.497930 3.262738 0.000000 16 H 4.091511 4.263310 4.975839 4.041333 1.090285 17 H 3.828565 3.156849 3.786265 2.630178 1.089152 18 H 5.109925 4.550442 5.359361 3.929792 1.089238 19 O 4.090640 3.011195 4.039587 2.415554 2.345263 20 H 4.186751 3.165845 4.223369 2.757548 3.196958 21 O 2.650291 1.449508 2.053678 2.052049 4.614437 22 O 3.867967 2.279983 2.540920 2.493479 5.472749 16 17 18 19 20 16 H 0.000000 17 H 1.770988 0.000000 18 H 1.770345 1.760150 0.000000 19 O 3.309821 2.565585 2.616475 0.000000 20 H 4.066252 3.456993 3.500326 0.958880 0.000000 21 O 5.231974 4.303333 5.395082 3.260703 2.970386 22 O 6.224196 5.052491 6.113737 3.839360 3.491660 21 22 21 O 0.000000 22 O 1.300513 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 2.170491 -1.479469 1.541761 2 6 0 2.566433 -0.838026 0.751372 3 1 0 3.213192 -0.093009 1.216084 4 1 0 3.166541 -1.450971 0.079888 5 6 0 1.429724 -0.176580 -0.026150 6 6 0 0.534881 0.597499 0.955857 7 1 0 1.177963 1.251909 1.548566 8 1 0 0.108456 -0.121621 1.660774 9 6 0 -0.588852 1.454574 0.370837 10 1 0 -0.176004 2.227197 -0.280383 11 1 0 -1.080738 1.981022 1.191148 12 6 0 -1.640154 0.714684 -0.428978 13 1 0 -2.442154 1.379278 -0.749318 14 1 0 -1.223523 0.188841 -1.283946 15 6 0 1.991622 0.719407 -1.120236 16 1 0 2.529908 1.562983 -0.687400 17 1 0 1.196671 1.102816 -1.758440 18 1 0 2.678634 0.153183 -1.747807 19 8 0 0.681185 -1.182290 -0.712118 20 1 0 0.286524 -1.771072 -0.066339 21 8 0 -2.234318 -0.283184 0.438375 22 8 0 -3.117852 -1.004580 -0.186357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7787486 0.9168859 0.8453606 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 500.5077748694 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 = 500.4922425928 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.58D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r020-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) = -462.045640289 A.U. after 1 cycles NFock= 1 Conv=0.61D-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 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 0.13017755D+03 **** Warning!!: The largest beta MO coefficient is 0.13196725D+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= 6.51D+01 9.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.05D+00 3.49D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.43D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-02 9.47D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.46D-04 1.15D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.41D-06 1.08D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-08 1.27D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-10 8.46D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-12 6.18D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.80D-14 7.26D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.53D-15 3.99D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.21D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.95 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 -- -19.37052 -19.31778 -19.25372 -10.35229 -10.34346 Alpha occ. eigenvalues -- -10.30134 -10.29295 -10.27905 -10.27866 -1.30448 Alpha occ. eigenvalues -- -1.13267 -0.98779 -0.91183 -0.86150 -0.80067 Alpha occ. eigenvalues -- -0.78552 -0.71313 -0.66978 -0.61968 -0.61604 Alpha occ. eigenvalues -- -0.58642 -0.57441 -0.55982 -0.54536 -0.52330 Alpha occ. eigenvalues -- -0.50960 -0.48618 -0.47585 -0.46750 -0.45955 Alpha occ. eigenvalues -- -0.45289 -0.43909 -0.43151 -0.40609 -0.36461 Alpha occ. eigenvalues -- -0.36327 -0.35736 Alpha virt. eigenvalues -- 0.02672 0.03304 0.03662 0.04178 0.05189 Alpha virt. eigenvalues -- 0.05350 0.05605 0.05959 0.06122 0.07593 Alpha virt. eigenvalues -- 0.07913 0.07983 0.08745 0.10196 0.10498 Alpha virt. eigenvalues -- 0.10961 0.11279 0.11727 0.12045 0.12509 Alpha virt. eigenvalues -- 0.12997 0.13401 0.13820 0.13934 0.14150 Alpha virt. eigenvalues -- 0.14522 0.14912 0.15132 0.15549 0.16135 Alpha virt. eigenvalues -- 0.17281 0.17523 0.17841 0.18097 0.18980 Alpha virt. eigenvalues -- 0.19721 0.20256 0.20915 0.21534 0.21847 Alpha virt. eigenvalues -- 0.22191 0.23125 0.23283 0.23588 0.24033 Alpha virt. eigenvalues -- 0.24312 0.24458 0.24941 0.25535 0.26279 Alpha virt. eigenvalues -- 0.26553 0.26931 0.27368 0.27782 0.28389 Alpha virt. eigenvalues -- 0.28856 0.29067 0.29942 0.30213 0.30946 Alpha virt. eigenvalues -- 0.31317 0.31442 0.32266 0.32667 0.33666 Alpha virt. eigenvalues -- 0.33961 0.34610 0.35225 0.35453 0.35561 Alpha virt. eigenvalues -- 0.36342 0.36772 0.37214 0.37988 0.38056 Alpha virt. eigenvalues -- 0.38456 0.38637 0.39194 0.39741 0.39947 Alpha virt. eigenvalues -- 0.40511 0.40767 0.41191 0.41380 0.41848 Alpha virt. eigenvalues -- 0.42634 0.42767 0.43289 0.43788 0.44102 Alpha virt. eigenvalues -- 0.44754 0.44905 0.45530 0.46336 0.46545 Alpha virt. eigenvalues -- 0.47324 0.47679 0.48460 0.48863 0.49157 Alpha virt. eigenvalues -- 0.49657 0.49924 0.50435 0.51076 0.51842 Alpha virt. eigenvalues -- 0.52147 0.52624 0.53069 0.53745 0.53919 Alpha virt. eigenvalues -- 0.54223 0.54627 0.55388 0.55811 0.55971 Alpha virt. eigenvalues -- 0.56728 0.56788 0.57279 0.57974 0.59043 Alpha virt. eigenvalues -- 0.60092 0.60374 0.60797 0.61320 0.61853 Alpha virt. eigenvalues -- 0.62301 0.62483 0.63127 0.63968 0.64178 Alpha virt. eigenvalues -- 0.64553 0.65406 0.66056 0.67367 0.68146 Alpha virt. eigenvalues -- 0.68777 0.69664 0.70228 0.71662 0.72093 Alpha virt. eigenvalues -- 0.72986 0.73496 0.73920 0.74104 0.75208 Alpha virt. eigenvalues -- 0.75238 0.76214 0.76513 0.77182 0.78007 Alpha virt. eigenvalues -- 0.78420 0.78728 0.79654 0.80039 0.80649 Alpha virt. eigenvalues -- 0.81308 0.81912 0.82927 0.83261 0.84049 Alpha virt. eigenvalues -- 0.84092 0.84543 0.85380 0.85736 0.86496 Alpha virt. eigenvalues -- 0.86717 0.87059 0.87944 0.88268 0.89178 Alpha virt. eigenvalues -- 0.89744 0.90364 0.90595 0.92302 0.92465 Alpha virt. eigenvalues -- 0.92810 0.93656 0.94410 0.94800 0.95469 Alpha virt. eigenvalues -- 0.95967 0.96641 0.97278 0.98005 0.98144 Alpha virt. eigenvalues -- 0.98708 0.99531 0.99933 1.00612 1.00986 Alpha virt. eigenvalues -- 1.01462 1.01991 1.02755 1.03358 1.04184 Alpha virt. eigenvalues -- 1.04840 1.05284 1.06145 1.07539 1.08602 Alpha virt. eigenvalues -- 1.08933 1.09286 1.09679 1.10685 1.11461 Alpha virt. eigenvalues -- 1.12181 1.12595 1.13388 1.13729 1.14199 Alpha virt. eigenvalues -- 1.14885 1.15858 1.16448 1.16731 1.17322 Alpha virt. eigenvalues -- 1.18350 1.18714 1.19050 1.20272 1.20802 Alpha virt. eigenvalues -- 1.21234 1.22155 1.23010 1.23806 1.24204 Alpha virt. eigenvalues -- 1.24472 1.25188 1.25961 1.27697 1.28077 Alpha virt. eigenvalues -- 1.28988 1.29488 1.30890 1.31454 1.31567 Alpha virt. eigenvalues -- 1.32633 1.33806 1.34226 1.35291 1.35935 Alpha virt. eigenvalues -- 1.36344 1.37352 1.37985 1.39344 1.39656 Alpha virt. eigenvalues -- 1.40491 1.40774 1.41140 1.42711 1.43089 Alpha virt. eigenvalues -- 1.43538 1.45053 1.45271 1.45465 1.46244 Alpha virt. eigenvalues -- 1.46581 1.47294 1.48168 1.48927 1.49920 Alpha virt. eigenvalues -- 1.50284 1.50685 1.52123 1.52313 1.53687 Alpha virt. eigenvalues -- 1.54298 1.55413 1.55919 1.56365 1.56895 Alpha virt. eigenvalues -- 1.57542 1.58488 1.59434 1.60020 1.60487 Alpha virt. eigenvalues -- 1.61377 1.62028 1.62698 1.62978 1.63998 Alpha virt. eigenvalues -- 1.64723 1.64914 1.65326 1.65926 1.66427 Alpha virt. eigenvalues -- 1.68023 1.68168 1.68805 1.69373 1.70533 Alpha virt. eigenvalues -- 1.71241 1.71502 1.72539 1.72990 1.73773 Alpha virt. eigenvalues -- 1.74764 1.75439 1.75714 1.76831 1.77856 Alpha virt. eigenvalues -- 1.78637 1.79356 1.80005 1.80438 1.81084 Alpha virt. eigenvalues -- 1.82294 1.82813 1.83620 1.84494 1.85673 Alpha virt. eigenvalues -- 1.85950 1.87214 1.88632 1.88969 1.89586 Alpha virt. eigenvalues -- 1.90376 1.91216 1.92028 1.93098 1.93539 Alpha virt. eigenvalues -- 1.93915 1.95174 1.96457 1.97116 1.98072 Alpha virt. eigenvalues -- 1.99705 2.00425 2.00637 2.01048 2.02613 Alpha virt. eigenvalues -- 2.03579 2.05616 2.05990 2.06465 2.07131 Alpha virt. eigenvalues -- 2.07316 2.07786 2.08593 2.10573 2.10768 Alpha virt. eigenvalues -- 2.11989 2.12381 2.13882 2.14162 2.15446 Alpha virt. eigenvalues -- 2.16444 2.17580 2.18297 2.18789 2.19239 Alpha virt. eigenvalues -- 2.20828 2.21953 2.22800 2.23494 2.23666 Alpha virt. eigenvalues -- 2.25532 2.25680 2.26655 2.28306 2.29615 Alpha virt. eigenvalues -- 2.30434 2.31034 2.32106 2.33405 2.33699 Alpha virt. eigenvalues -- 2.35373 2.37102 2.38149 2.38474 2.40994 Alpha virt. eigenvalues -- 2.41492 2.42311 2.43707 2.44613 2.45773 Alpha virt. eigenvalues -- 2.47537 2.49243 2.50395 2.52669 2.53048 Alpha virt. eigenvalues -- 2.54467 2.56628 2.57978 2.59670 2.61329 Alpha virt. eigenvalues -- 2.62505 2.64410 2.66365 2.67736 2.69682 Alpha virt. eigenvalues -- 2.72622 2.74450 2.75514 2.78309 2.79596 Alpha virt. eigenvalues -- 2.81643 2.83323 2.83666 2.87267 2.90971 Alpha virt. eigenvalues -- 2.91714 2.94632 2.95091 2.97825 2.99395 Alpha virt. eigenvalues -- 3.00987 3.02288 3.06328 3.06749 3.07712 Alpha virt. eigenvalues -- 3.10575 3.12056 3.14341 3.17850 3.19135 Alpha virt. eigenvalues -- 3.22806 3.23595 3.26855 3.28477 3.29139 Alpha virt. eigenvalues -- 3.30049 3.32091 3.34430 3.35010 3.36818 Alpha virt. eigenvalues -- 3.37370 3.38792 3.39324 3.42581 3.43348 Alpha virt. eigenvalues -- 3.44622 3.46445 3.47161 3.48319 3.49336 Alpha virt. eigenvalues -- 3.50760 3.52444 3.52854 3.54229 3.55486 Alpha virt. eigenvalues -- 3.56359 3.57928 3.58119 3.59205 3.61151 Alpha virt. eigenvalues -- 3.62135 3.62822 3.63027 3.63887 3.65846 Alpha virt. eigenvalues -- 3.66595 3.67729 3.68482 3.69330 3.70317 Alpha virt. eigenvalues -- 3.71475 3.72338 3.73583 3.74285 3.75284 Alpha virt. eigenvalues -- 3.76282 3.78419 3.79590 3.80548 3.82068 Alpha virt. eigenvalues -- 3.82634 3.83461 3.84356 3.84936 3.85894 Alpha virt. eigenvalues -- 3.86888 3.87883 3.89384 3.90743 3.91373 Alpha virt. eigenvalues -- 3.92208 3.92389 3.94594 3.95575 3.96442 Alpha virt. eigenvalues -- 3.98509 3.99427 4.00321 4.00882 4.02393 Alpha virt. eigenvalues -- 4.04015 4.04874 4.05770 4.07023 4.08104 Alpha virt. eigenvalues -- 4.08642 4.10420 4.12097 4.13779 4.14706 Alpha virt. eigenvalues -- 4.15446 4.15864 4.17463 4.20479 4.20884 Alpha virt. eigenvalues -- 4.22833 4.23613 4.24713 4.25624 4.27143 Alpha virt. eigenvalues -- 4.28140 4.31049 4.32172 4.33487 4.34394 Alpha virt. eigenvalues -- 4.35868 4.36806 4.38982 4.40477 4.41135 Alpha virt. eigenvalues -- 4.42558 4.42964 4.44280 4.46046 4.47460 Alpha virt. eigenvalues -- 4.48609 4.51605 4.52276 4.54250 4.55473 Alpha virt. eigenvalues -- 4.55834 4.56603 4.59683 4.60869 4.61728 Alpha virt. eigenvalues -- 4.62229 4.63309 4.65505 4.65853 4.67402 Alpha virt. eigenvalues -- 4.67744 4.68840 4.70883 4.72139 4.73660 Alpha virt. eigenvalues -- 4.76378 4.77824 4.78628 4.80134 4.81405 Alpha virt. eigenvalues -- 4.84101 4.84592 4.86363 4.87516 4.90816 Alpha virt. eigenvalues -- 4.91214 4.93431 4.93752 4.95937 4.96350 Alpha virt. eigenvalues -- 4.97343 4.98917 4.99896 5.01468 5.02710 Alpha virt. eigenvalues -- 5.07084 5.08555 5.08952 5.10230 5.10962 Alpha virt. eigenvalues -- 5.12421 5.13063 5.14157 5.16330 5.16844 Alpha virt. eigenvalues -- 5.17976 5.19980 5.21412 5.23644 5.24277 Alpha virt. eigenvalues -- 5.25976 5.27572 5.28029 5.29755 5.31895 Alpha virt. eigenvalues -- 5.32934 5.35356 5.35774 5.37117 5.38612 Alpha virt. eigenvalues -- 5.41337 5.42810 5.43587 5.45038 5.47294 Alpha virt. eigenvalues -- 5.48584 5.49422 5.50787 5.54240 5.57151 Alpha virt. eigenvalues -- 5.58450 5.59323 5.61295 5.65102 5.66240 Alpha virt. eigenvalues -- 5.67006 5.69955 5.72105 5.75138 5.75611 Alpha virt. eigenvalues -- 5.82976 5.83804 5.86079 5.89489 5.90079 Alpha virt. eigenvalues -- 5.92908 5.94594 5.94802 5.98146 5.99145 Alpha virt. eigenvalues -- 6.00589 6.04851 6.05304 6.06487 6.09611 Alpha virt. eigenvalues -- 6.15991 6.17200 6.18301 6.20823 6.21774 Alpha virt. eigenvalues -- 6.25321 6.35751 6.40681 6.42255 6.46325 Alpha virt. eigenvalues -- 6.52833 6.56055 6.58835 6.60934 6.61822 Alpha virt. eigenvalues -- 6.64032 6.64777 6.68866 6.69069 6.72151 Alpha virt. eigenvalues -- 6.74615 6.76511 6.77565 6.78465 6.81859 Alpha virt. eigenvalues -- 6.88921 6.94333 6.94981 6.98193 7.08017 Alpha virt. eigenvalues -- 7.09026 7.17837 7.18284 7.21448 7.26036 Alpha virt. eigenvalues -- 7.27031 7.29930 7.36573 7.37475 7.45073 Alpha virt. eigenvalues -- 7.57413 7.68484 7.77977 7.95500 7.99346 Alpha virt. eigenvalues -- 8.29455 8.36194 13.21799 14.98454 17.04329 Alpha virt. eigenvalues -- 17.39487 17.59958 17.75283 18.26521 18.53373 Alpha virt. eigenvalues -- 19.44075 Beta occ. eigenvalues -- -19.36164 -19.30100 -19.25371 -10.35229 -10.34382 Beta occ. eigenvalues -- -10.30136 -10.29295 -10.27905 -10.27866 -1.27611 Beta occ. eigenvalues -- -1.13265 -0.96129 -0.90765 -0.85388 -0.80034 Beta occ. eigenvalues -- -0.77966 -0.70963 -0.66901 -0.60414 -0.59317 Beta occ. eigenvalues -- -0.58193 -0.56861 -0.54655 -0.54151 -0.50806 Beta occ. eigenvalues -- -0.50323 -0.47725 -0.47269 -0.46351 -0.45395 Beta occ. eigenvalues -- -0.44541 -0.43716 -0.42696 -0.40490 -0.35918 Beta occ. eigenvalues -- -0.34495 Beta virt. eigenvalues -- -0.02841 0.02680 0.03332 0.03662 0.04229 Beta virt. eigenvalues -- 0.05234 0.05362 0.05621 0.06056 0.06136 Beta virt. eigenvalues -- 0.07670 0.07907 0.08000 0.08772 0.10271 Beta virt. eigenvalues -- 0.10544 0.10999 0.11319 0.11736 0.12051 Beta virt. eigenvalues -- 0.12532 0.13012 0.13458 0.13880 0.13963 Beta virt. eigenvalues -- 0.14260 0.14622 0.14942 0.15240 0.15589 Beta virt. eigenvalues -- 0.16236 0.17331 0.17623 0.17972 0.18169 Beta virt. eigenvalues -- 0.18999 0.19808 0.20345 0.21027 0.21574 Beta virt. eigenvalues -- 0.21963 0.22469 0.23229 0.23422 0.23648 Beta virt. eigenvalues -- 0.24240 0.24427 0.24767 0.25110 0.25739 Beta virt. eigenvalues -- 0.26380 0.26583 0.27143 0.27526 0.27814 Beta virt. eigenvalues -- 0.28501 0.28959 0.29207 0.29983 0.30324 Beta virt. eigenvalues -- 0.30960 0.31357 0.31508 0.32257 0.32687 Beta virt. eigenvalues -- 0.33674 0.34020 0.34620 0.35278 0.35525 Beta virt. eigenvalues -- 0.35635 0.36349 0.36829 0.37253 0.38020 Beta virt. eigenvalues -- 0.38097 0.38478 0.38686 0.39229 0.39775 Beta virt. eigenvalues -- 0.39989 0.40557 0.40792 0.41196 0.41386 Beta virt. eigenvalues -- 0.41871 0.42702 0.42829 0.43300 0.43843 Beta virt. eigenvalues -- 0.44130 0.44795 0.44946 0.45538 0.46344 Beta virt. eigenvalues -- 0.46578 0.47358 0.47704 0.48546 0.48902 Beta virt. eigenvalues -- 0.49200 0.49705 0.49952 0.50452 0.51092 Beta virt. eigenvalues -- 0.51864 0.52181 0.52672 0.53072 0.53760 Beta virt. eigenvalues -- 0.53964 0.54237 0.54637 0.55400 0.55820 Beta virt. eigenvalues -- 0.56029 0.56741 0.56905 0.57311 0.57989 Beta virt. eigenvalues -- 0.59083 0.60156 0.60428 0.60832 0.61362 Beta virt. eigenvalues -- 0.61903 0.62334 0.62501 0.63157 0.63993 Beta virt. eigenvalues -- 0.64219 0.64634 0.65520 0.66076 0.67421 Beta virt. eigenvalues -- 0.68166 0.68894 0.69712 0.70252 0.71677 Beta virt. eigenvalues -- 0.72169 0.73062 0.73530 0.73950 0.74132 Beta virt. eigenvalues -- 0.75233 0.75395 0.76277 0.76589 0.77405 Beta virt. eigenvalues -- 0.78069 0.78521 0.79160 0.79746 0.80083 Beta virt. eigenvalues -- 0.80862 0.81476 0.81954 0.83034 0.83366 Beta virt. eigenvalues -- 0.84092 0.84186 0.84593 0.85453 0.85772 Beta virt. eigenvalues -- 0.86549 0.86751 0.87211 0.87992 0.88279 Beta virt. eigenvalues -- 0.89247 0.89802 0.90400 0.90722 0.92345 Beta virt. eigenvalues -- 0.92621 0.92892 0.93686 0.94456 0.94849 Beta virt. eigenvalues -- 0.95485 0.96036 0.96704 0.97387 0.98111 Beta virt. eigenvalues -- 0.98224 0.98793 0.99624 0.99995 1.00629 Beta virt. eigenvalues -- 1.01043 1.01507 1.02032 1.02946 1.03410 Beta virt. eigenvalues -- 1.04253 1.04893 1.05348 1.06230 1.07577 Beta virt. eigenvalues -- 1.08758 1.09022 1.09329 1.09807 1.10732 Beta virt. eigenvalues -- 1.11506 1.12256 1.12675 1.13444 1.13808 Beta virt. eigenvalues -- 1.14266 1.14885 1.15889 1.16482 1.16816 Beta virt. eigenvalues -- 1.17410 1.18385 1.18809 1.19071 1.20327 Beta virt. eigenvalues -- 1.20846 1.21255 1.22245 1.23052 1.23833 Beta virt. eigenvalues -- 1.24270 1.24516 1.25426 1.26004 1.27728 Beta virt. eigenvalues -- 1.28102 1.29036 1.29514 1.30931 1.31484 Beta virt. eigenvalues -- 1.31595 1.32669 1.33850 1.34337 1.35407 Beta virt. eigenvalues -- 1.35957 1.36391 1.37478 1.38130 1.39388 Beta virt. eigenvalues -- 1.39699 1.40585 1.40827 1.41358 1.42755 Beta virt. eigenvalues -- 1.43423 1.43640 1.45071 1.45336 1.45543 Beta virt. eigenvalues -- 1.46322 1.46626 1.47335 1.48222 1.49034 Beta virt. eigenvalues -- 1.49942 1.50341 1.50694 1.52284 1.52364 Beta virt. eigenvalues -- 1.53726 1.54375 1.55497 1.55946 1.56421 Beta virt. eigenvalues -- 1.56928 1.57579 1.58530 1.59451 1.60136 Beta virt. eigenvalues -- 1.60561 1.61400 1.62074 1.62760 1.63021 Beta virt. eigenvalues -- 1.64027 1.64789 1.64948 1.65371 1.65967 Beta virt. eigenvalues -- 1.66473 1.68095 1.68223 1.68854 1.69467 Beta virt. eigenvalues -- 1.70618 1.71328 1.71516 1.72575 1.73031 Beta virt. eigenvalues -- 1.73827 1.74802 1.75487 1.75779 1.76856 Beta virt. eigenvalues -- 1.77898 1.78676 1.79432 1.80060 1.80472 Beta virt. eigenvalues -- 1.81128 1.82380 1.82895 1.83664 1.84548 Beta virt. eigenvalues -- 1.85824 1.86033 1.87259 1.88752 1.89013 Beta virt. eigenvalues -- 1.89648 1.90496 1.91276 1.92124 1.93209 Beta virt. eigenvalues -- 1.93595 1.94025 1.95249 1.96550 1.97350 Beta virt. eigenvalues -- 1.98223 1.99773 2.00525 2.00830 2.01155 Beta virt. eigenvalues -- 2.02721 2.03685 2.05706 2.06251 2.06647 Beta virt. eigenvalues -- 2.07230 2.07636 2.08144 2.09314 2.10794 Beta virt. eigenvalues -- 2.10916 2.12267 2.13106 2.13969 2.14366 Beta virt. eigenvalues -- 2.16111 2.16629 2.17991 2.18738 2.18948 Beta virt. eigenvalues -- 2.19430 2.21307 2.22045 2.22970 2.23738 Beta virt. eigenvalues -- 2.23992 2.25778 2.26041 2.26997 2.28695 Beta virt. eigenvalues -- 2.29879 2.30762 2.31214 2.32392 2.33805 Beta virt. eigenvalues -- 2.33983 2.35467 2.37438 2.38284 2.38802 Beta virt. eigenvalues -- 2.41138 2.41678 2.42539 2.43904 2.44876 Beta virt. eigenvalues -- 2.45855 2.47699 2.49356 2.50765 2.52755 Beta virt. eigenvalues -- 2.53170 2.54732 2.56761 2.58120 2.59880 Beta virt. eigenvalues -- 2.61732 2.62680 2.64583 2.66715 2.67996 Beta virt. eigenvalues -- 2.70024 2.72903 2.74572 2.75670 2.78769 Beta virt. eigenvalues -- 2.79889 2.81933 2.83697 2.84011 2.87496 Beta virt. eigenvalues -- 2.91061 2.91870 2.94800 2.95261 2.97893 Beta virt. eigenvalues -- 2.99714 3.01308 3.02513 3.06476 3.06841 Beta virt. eigenvalues -- 3.07858 3.10774 3.12235 3.14429 3.18058 Beta virt. eigenvalues -- 3.19753 3.23385 3.23706 3.26951 3.28620 Beta virt. eigenvalues -- 3.29320 3.30226 3.32116 3.34738 3.35123 Beta virt. eigenvalues -- 3.36923 3.37648 3.38850 3.39524 3.42729 Beta virt. eigenvalues -- 3.43457 3.44705 3.46559 3.47219 3.48426 Beta virt. eigenvalues -- 3.49490 3.50822 3.52516 3.52904 3.54420 Beta virt. eigenvalues -- 3.55516 3.56400 3.57977 3.58162 3.59250 Beta virt. eigenvalues -- 3.61228 3.62157 3.62854 3.63139 3.63983 Beta virt. eigenvalues -- 3.65932 3.66652 3.67813 3.68561 3.69386 Beta virt. eigenvalues -- 3.70344 3.71500 3.72365 3.73609 3.74309 Beta virt. eigenvalues -- 3.75293 3.76301 3.78502 3.79626 3.80619 Beta virt. eigenvalues -- 3.82098 3.82674 3.83489 3.84397 3.84974 Beta virt. eigenvalues -- 3.85939 3.86966 3.87943 3.89389 3.90804 Beta virt. eigenvalues -- 3.91404 3.92253 3.92422 3.94707 3.95606 Beta virt. eigenvalues -- 3.96541 3.98606 3.99459 4.00341 4.00909 Beta virt. eigenvalues -- 4.02490 4.04089 4.04919 4.05856 4.07087 Beta virt. eigenvalues -- 4.08127 4.08788 4.10530 4.12194 4.13825 Beta virt. eigenvalues -- 4.14883 4.15499 4.15936 4.17639 4.20738 Beta virt. eigenvalues -- 4.21491 4.22993 4.23654 4.24789 4.25680 Beta virt. eigenvalues -- 4.27273 4.28318 4.31196 4.32292 4.33537 Beta virt. eigenvalues -- 4.34976 4.36357 4.37716 4.39195 4.40781 Beta virt. eigenvalues -- 4.41550 4.42611 4.43150 4.44395 4.46352 Beta virt. eigenvalues -- 4.47750 4.48993 4.51650 4.53446 4.54274 Beta virt. eigenvalues -- 4.55634 4.55942 4.57057 4.59737 4.61037 Beta virt. eigenvalues -- 4.61828 4.62787 4.63541 4.65677 4.66126 Beta virt. eigenvalues -- 4.67656 4.67861 4.69010 4.71028 4.72206 Beta virt. eigenvalues -- 4.73748 4.76611 4.77939 4.78796 4.80260 Beta virt. eigenvalues -- 4.81439 4.84117 4.84653 4.86547 4.87540 Beta virt. eigenvalues -- 4.90918 4.91284 4.93547 4.93838 4.95983 Beta virt. eigenvalues -- 4.96459 4.97466 4.99017 4.99989 5.01576 Beta virt. eigenvalues -- 5.02808 5.07113 5.08611 5.09056 5.10302 Beta virt. eigenvalues -- 5.10973 5.12435 5.13125 5.14187 5.16367 Beta virt. eigenvalues -- 5.16888 5.18034 5.20046 5.21453 5.23692 Beta virt. eigenvalues -- 5.24344 5.26019 5.27608 5.28045 5.29859 Beta virt. eigenvalues -- 5.31997 5.33011 5.35393 5.35839 5.37158 Beta virt. eigenvalues -- 5.38714 5.41370 5.42851 5.43610 5.45048 Beta virt. eigenvalues -- 5.47310 5.48615 5.49448 5.50841 5.54253 Beta virt. eigenvalues -- 5.57205 5.58522 5.59358 5.61328 5.65144 Beta virt. eigenvalues -- 5.66402 5.67052 5.70000 5.72699 5.75320 Beta virt. eigenvalues -- 5.75771 5.83056 5.83994 5.86208 5.89555 Beta virt. eigenvalues -- 5.90174 5.93715 5.94611 5.95330 5.98781 Beta virt. eigenvalues -- 5.99523 6.01105 6.05040 6.05717 6.07541 Beta virt. eigenvalues -- 6.09734 6.16153 6.18114 6.21705 6.23439 Beta virt. eigenvalues -- 6.24651 6.26669 6.36268 6.41560 6.44684 Beta virt. eigenvalues -- 6.48082 6.53224 6.56905 6.59006 6.61610 Beta virt. eigenvalues -- 6.63052 6.64329 6.66595 6.69264 6.70473 Beta virt. eigenvalues -- 6.73466 6.75670 6.77511 6.79138 6.82996 Beta virt. eigenvalues -- 6.83633 6.89762 6.95909 6.98188 7.01390 Beta virt. eigenvalues -- 7.08144 7.09177 7.19636 7.19923 7.23265 Beta virt. eigenvalues -- 7.27153 7.27908 7.31808 7.37553 7.37969 Beta virt. eigenvalues -- 7.48135 7.57471 7.68526 7.78992 7.96516 Beta virt. eigenvalues -- 7.99569 8.30471 8.36211 13.24726 14.99853 Beta virt. eigenvalues -- 17.04336 17.39487 17.59960 17.75282 18.26521 Beta virt. eigenvalues -- 18.53362 19.44073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369463 0.473217 0.016352 0.003512 -0.057486 -0.021135 2 C 0.473217 7.247800 0.471956 0.464059 -0.614020 -0.032883 3 H 0.016352 0.471956 0.360834 0.004667 -0.042802 -0.017947 4 H 0.003512 0.464059 0.004667 0.392874 -0.051009 -0.005940 5 C -0.057486 -0.614020 -0.042802 -0.051009 5.996630 0.062946 6 C -0.021135 -0.032883 -0.017947 -0.005940 0.062946 6.166678 7 H -0.010092 -0.025777 -0.016781 0.003323 -0.135912 0.357022 8 H -0.021274 -0.162916 -0.010741 -0.012654 -0.043247 0.338475 9 C 0.004158 0.038611 0.006448 0.000446 0.101058 -0.064595 10 H -0.000648 0.002049 0.000192 0.000234 0.002757 0.005925 11 H 0.000850 0.016755 0.002169 0.000645 -0.033976 -0.150032 12 C 0.001479 -0.013742 -0.000568 0.002923 -0.016492 0.146201 13 H 0.000114 -0.005014 -0.000436 -0.000151 0.017535 0.013539 14 H -0.000526 0.013251 0.001170 0.001231 -0.055518 -0.031920 15 C -0.006349 -0.184131 -0.026932 -0.045504 -0.759748 -0.076681 16 H -0.003695 -0.051622 -0.006895 -0.004185 -0.049591 -0.011721 17 H 0.001095 0.030332 0.003154 -0.003060 -0.078109 -0.045756 18 H -0.000478 -0.047562 -0.008915 -0.012338 -0.123383 0.008969 19 O 0.012791 0.042766 -0.001098 -0.014853 -0.672200 0.070892 20 H -0.002377 -0.008080 -0.004278 0.010706 0.038758 0.001609 21 O 0.000510 0.013477 0.000604 0.000302 -0.028433 -0.045843 22 O 0.000585 0.001117 0.000014 -0.000098 -0.004768 -0.013480 7 8 9 10 11 12 1 H -0.010092 -0.021274 0.004158 -0.000648 0.000850 0.001479 2 C -0.025777 -0.162916 0.038611 0.002049 0.016755 -0.013742 3 H -0.016781 -0.010741 0.006448 0.000192 0.002169 -0.000568 4 H 0.003323 -0.012654 0.000446 0.000234 0.000645 0.002923 5 C -0.135912 -0.043247 0.101058 0.002757 -0.033976 -0.016492 6 C 0.357022 0.338475 -0.064595 0.005925 -0.150032 0.146201 7 H 0.805669 -0.122722 -0.196956 -0.025832 -0.047146 0.044277 8 H -0.122722 0.752384 -0.055125 0.006490 -0.047740 -0.043541 9 C -0.196956 -0.055125 5.962731 0.438251 0.499666 -0.195460 10 H -0.025832 0.006490 0.438251 0.446675 -0.009612 -0.050117 11 H -0.047146 -0.047740 0.499666 -0.009612 0.699690 -0.161723 12 C 0.044277 -0.043541 -0.195460 -0.050117 -0.161723 6.042820 13 H 0.000637 0.012679 -0.104972 -0.008908 -0.077463 0.485721 14 H -0.000061 -0.013336 0.038598 0.009940 0.046385 0.145796 15 C 0.040356 0.060484 -0.030272 0.001405 0.003730 -0.026470 16 H 0.008779 0.010816 -0.005683 -0.000343 -0.002011 0.002221 17 H -0.000258 -0.002333 0.006194 -0.010583 0.003145 -0.007509 18 H 0.002366 0.005210 0.002645 0.003098 -0.000520 -0.001193 19 O 0.005667 0.027663 -0.014878 -0.000772 -0.000244 -0.038819 20 H 0.006981 -0.009547 -0.004323 -0.001248 0.000825 0.010171 21 O 0.010344 -0.054588 0.067754 0.008963 0.021488 0.008500 22 O -0.001752 0.009451 -0.002939 0.000156 -0.004960 -0.122135 13 14 15 16 17 18 1 H 0.000114 -0.000526 -0.006349 -0.003695 0.001095 -0.000478 2 C -0.005014 0.013251 -0.184131 -0.051622 0.030332 -0.047562 3 H -0.000436 0.001170 -0.026932 -0.006895 0.003154 -0.008915 4 H -0.000151 0.001231 -0.045504 -0.004185 -0.003060 -0.012338 5 C 0.017535 -0.055518 -0.759748 -0.049591 -0.078109 -0.123383 6 C 0.013539 -0.031920 -0.076681 -0.011721 -0.045756 0.008969 7 H 0.000637 -0.000061 0.040356 0.008779 -0.000258 0.002366 8 H 0.012679 -0.013336 0.060484 0.010816 -0.002333 0.005210 9 C -0.104972 0.038598 -0.030272 -0.005683 0.006194 0.002645 10 H -0.008908 0.009940 0.001405 -0.000343 -0.010583 0.003098 11 H -0.077463 0.046385 0.003730 -0.002011 0.003145 -0.000520 12 C 0.485721 0.145796 -0.026470 0.002221 -0.007509 -0.001193 13 H 0.623455 -0.160858 -0.003059 0.000767 -0.003589 0.000204 14 H -0.160858 0.570248 -0.000887 -0.002473 0.003234 -0.001874 15 C -0.003059 -0.000887 7.048948 0.433343 0.365205 0.579950 16 H 0.000767 -0.002473 0.433343 0.339029 -0.006292 0.022466 17 H -0.003589 0.003234 0.365205 -0.006292 0.428767 -0.025406 18 H 0.000204 -0.001874 0.579950 0.022466 -0.025406 0.429929 19 O -0.001060 0.047155 0.064540 0.001575 0.045091 -0.003518 20 H 0.002173 -0.000824 -0.011516 0.001661 -0.009252 0.002830 21 O -0.090862 0.059810 0.004026 -0.000775 0.000828 -0.000114 22 O 0.019513 0.041219 0.002549 0.000270 0.001072 -0.000037 19 20 21 22 1 H 0.012791 -0.002377 0.000510 0.000585 2 C 0.042766 -0.008080 0.013477 0.001117 3 H -0.001098 -0.004278 0.000604 0.000014 4 H -0.014853 0.010706 0.000302 -0.000098 5 C -0.672200 0.038758 -0.028433 -0.004768 6 C 0.070892 0.001609 -0.045843 -0.013480 7 H 0.005667 0.006981 0.010344 -0.001752 8 H 0.027663 -0.009547 -0.054588 0.009451 9 C -0.014878 -0.004323 0.067754 -0.002939 10 H -0.000772 -0.001248 0.008963 0.000156 11 H -0.000244 0.000825 0.021488 -0.004960 12 C -0.038819 0.010171 0.008500 -0.122135 13 H -0.001060 0.002173 -0.090862 0.019513 14 H 0.047155 -0.000824 0.059810 0.041219 15 C 0.064540 -0.011516 0.004026 0.002549 16 H 0.001575 0.001661 -0.000775 0.000270 17 H 0.045091 -0.009252 0.000828 0.001072 18 H -0.003518 0.002830 -0.000114 -0.000037 19 O 9.257221 0.050801 -0.007913 -0.001093 20 H 0.050801 0.822300 0.008367 0.002306 21 O -0.007913 0.008367 8.477025 -0.308264 22 O -0.001093 0.002306 -0.308264 8.781634 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000728 -0.000980 -0.000446 0.000309 -0.000147 0.000437 2 C -0.000980 -0.002937 0.000430 0.000417 0.007620 0.010188 3 H -0.000446 0.000430 0.001040 -0.000217 0.000939 -0.000754 4 H 0.000309 0.000417 -0.000217 -0.000118 -0.000388 0.000069 5 C -0.000147 0.007620 0.000939 -0.000388 -0.012881 -0.019979 6 C 0.000437 0.010188 -0.000754 0.000069 -0.019979 -0.013389 7 H -0.001909 -0.003050 0.002120 -0.000724 0.023992 -0.001945 8 H 0.001911 -0.000683 -0.001681 0.000439 -0.013499 -0.009570 9 C -0.000170 -0.003252 -0.000318 0.000162 0.005926 0.009414 10 H -0.000064 -0.000640 0.000028 -0.000018 0.001032 0.001217 11 H 0.000050 -0.000524 -0.000063 -0.000046 -0.004196 0.010685 12 C 0.000204 0.001382 -0.000028 0.000013 0.000502 -0.005654 13 H 0.000032 0.000516 0.000010 0.000051 0.002152 -0.004545 14 H -0.000211 -0.001377 -0.000035 -0.000105 -0.001779 0.012293 15 C 0.000463 -0.004974 -0.000581 0.000114 0.007812 0.006258 16 H 0.000180 0.001123 -0.000292 0.000246 -0.005320 -0.000978 17 H 0.000092 -0.000038 -0.000025 0.000021 -0.000245 0.000642 18 H -0.000027 -0.001026 -0.000075 -0.000053 0.002178 0.000576 19 O 0.000271 -0.000601 -0.000196 -0.000122 0.001098 -0.000595 20 H -0.000440 -0.000664 0.000181 -0.000030 0.002173 0.002160 21 O -0.000352 -0.000563 0.000049 0.000016 0.006518 0.001829 22 O -0.000029 -0.000828 -0.000037 -0.000074 -0.000854 0.002696 7 8 9 10 11 12 1 H -0.001909 0.001911 -0.000170 -0.000064 0.000050 0.000204 2 C -0.003050 -0.000683 -0.003252 -0.000640 -0.000524 0.001382 3 H 0.002120 -0.001681 -0.000318 0.000028 -0.000063 -0.000028 4 H -0.000724 0.000439 0.000162 -0.000018 -0.000046 0.000013 5 C 0.023992 -0.013499 0.005926 0.001032 -0.004196 0.000502 6 C -0.001945 -0.009570 0.009414 0.001217 0.010685 -0.005654 7 H 0.025495 -0.020896 0.000982 0.001278 -0.014741 0.004338 8 H -0.020896 0.039006 -0.008650 0.000581 0.008712 -0.004696 9 C 0.000982 -0.008650 0.033778 -0.001523 -0.003319 -0.016560 10 H 0.001278 0.000581 -0.001523 0.002321 0.001307 -0.004721 11 H -0.014741 0.008712 -0.003319 0.001307 0.021169 -0.018293 12 C 0.004338 -0.004696 -0.016560 -0.004721 -0.018293 0.005982 13 H 0.001633 -0.002808 -0.018186 -0.002621 -0.006934 0.020016 14 H 0.000136 0.003114 -0.004365 -0.000580 0.002152 -0.002406 15 C -0.010881 0.007687 -0.001351 0.000380 0.001519 -0.000107 16 H -0.002441 0.000973 0.002053 -0.000169 0.000506 0.000127 17 H -0.002184 0.001509 -0.000183 0.000518 0.000955 -0.000389 18 H -0.000421 0.000267 -0.000243 -0.000165 0.000083 0.000247 19 O -0.002083 0.003188 0.000138 -0.000025 0.000410 -0.000459 20 H 0.000770 -0.001573 -0.000541 0.000013 -0.000217 0.001210 21 O 0.001461 -0.010944 0.021115 0.001281 0.001684 0.002091 22 O -0.000411 0.003758 -0.008592 -0.000481 -0.000755 -0.005507 13 14 15 16 17 18 1 H 0.000032 -0.000211 0.000463 0.000180 0.000092 -0.000027 2 C 0.000516 -0.001377 -0.004974 0.001123 -0.000038 -0.001026 3 H 0.000010 -0.000035 -0.000581 -0.000292 -0.000025 -0.000075 4 H 0.000051 -0.000105 0.000114 0.000246 0.000021 -0.000053 5 C 0.002152 -0.001779 0.007812 -0.005320 -0.000245 0.002178 6 C -0.004545 0.012293 0.006258 -0.000978 0.000642 0.000576 7 H 0.001633 0.000136 -0.010881 -0.002441 -0.002184 -0.000421 8 H -0.002808 0.003114 0.007687 0.000973 0.001509 0.000267 9 C -0.018186 -0.004365 -0.001351 0.002053 -0.000183 -0.000243 10 H -0.002621 -0.000580 0.000380 -0.000169 0.000518 -0.000165 11 H -0.006934 0.002152 0.001519 0.000506 0.000955 0.000083 12 C 0.020016 -0.002406 -0.000107 0.000127 -0.000389 0.000247 13 H 0.046289 -0.014605 -0.000567 -0.000027 -0.001227 -0.000052 14 H -0.014605 0.023121 -0.000498 -0.000145 0.001557 0.000004 15 C -0.000567 -0.000498 -0.003317 0.002379 -0.000493 -0.001044 16 H -0.000027 -0.000145 0.002379 0.001134 0.000069 0.000555 17 H -0.001227 0.001557 -0.000493 0.000069 0.000828 -0.000266 18 H -0.000052 0.000004 -0.001044 0.000555 -0.000266 -0.000291 19 O -0.000547 -0.000172 -0.000173 0.000352 0.000077 -0.000201 20 H 0.000283 -0.001013 -0.001012 -0.000116 -0.000162 -0.000038 21 O -0.017477 -0.014183 -0.002349 -0.000148 -0.001008 -0.000095 22 O 0.010810 0.009095 0.000387 0.000026 0.000404 0.000056 19 20 21 22 1 H 0.000271 -0.000440 -0.000352 -0.000029 2 C -0.000601 -0.000664 -0.000563 -0.000828 3 H -0.000196 0.000181 0.000049 -0.000037 4 H -0.000122 -0.000030 0.000016 -0.000074 5 C 0.001098 0.002173 0.006518 -0.000854 6 C -0.000595 0.002160 0.001829 0.002696 7 H -0.002083 0.000770 0.001461 -0.000411 8 H 0.003188 -0.001573 -0.010944 0.003758 9 C 0.000138 -0.000541 0.021115 -0.008592 10 H -0.000025 0.000013 0.001281 -0.000481 11 H 0.000410 -0.000217 0.001684 -0.000755 12 C -0.000459 0.001210 0.002091 -0.005507 13 H -0.000547 0.000283 -0.017477 0.010810 14 H -0.000172 -0.001013 -0.014183 0.009095 15 C -0.000173 -0.001012 -0.002349 0.000387 16 H 0.000352 -0.000116 -0.000148 0.000026 17 H 0.000077 -0.000162 -0.001008 0.000404 18 H -0.000201 -0.000038 -0.000095 0.000056 19 O -0.000501 -0.000220 -0.001040 0.001507 20 H -0.000220 0.000496 -0.000233 -0.001096 21 O -0.001040 -0.000233 0.458392 -0.161527 22 O 0.001507 -0.001096 -0.161527 0.862021 Mulliken charges and spin densities: 1 2 1 H 0.239933 -0.000097 2 C -1.669640 -0.000459 3 H 0.269831 0.000048 4 H 0.264870 -0.000040 5 C 2.547011 0.002654 6 C -0.654322 0.001056 7 H 0.297870 0.000520 8 H 0.376112 -0.003852 9 C -0.491356 0.006314 10 H 0.181928 -0.001050 11 H 0.240079 0.000143 12 C -0.212341 -0.022707 13 H 0.280033 0.012196 14 H 0.290240 0.009999 15 C -1.432985 -0.000348 16 H 0.324359 0.000088 17 H 0.304030 0.000449 18 H 0.167671 -0.000035 19 O -0.869713 0.000106 20 H 0.091957 -0.000071 21 O -0.145206 0.284517 22 O -0.400359 0.710570 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.895006 -0.000549 5 C 2.547011 0.002654 6 C 0.019659 -0.002276 9 C -0.069348 0.005407 12 C 0.357931 -0.000512 15 C -0.636926 0.000155 19 O -0.777757 0.000035 21 O -0.145206 0.284517 22 O -0.400359 0.710570 APT charges: 1 1 H -0.018043 2 C -0.013243 3 H -0.005112 4 H -0.008881 5 C 0.500866 6 C 0.022579 7 H -0.027332 8 H -0.024051 9 C 0.067267 10 H -0.010946 11 H -0.029292 12 C 0.376136 13 H -0.031661 14 H 0.020446 15 C 0.001336 16 H -0.000941 17 H -0.008813 18 H -0.003902 19 O -0.630049 20 H 0.241498 21 O -0.325893 22 O -0.091971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.045279 5 C 0.500866 6 C -0.028804 9 C 0.027030 12 C 0.364920 15 C -0.012320 19 O -0.388551 21 O -0.325893 22 O -0.091971 Electronic spatial extent (au): = 1484.6228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3654 Y= 2.3061 Z= 0.9509 Tot= 3.4377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4529 YY= -54.3278 ZZ= -57.0960 XY= -4.1835 XZ= 1.5333 YZ= -2.2498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4940 YY= 3.6311 ZZ= 0.8629 XY= -4.1835 XZ= 1.5333 YZ= -2.2498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5015 YYY= -9.4605 ZZZ= -0.5699 XYY= -5.3197 XXY= 13.8188 XXZ= -1.9704 XZZ= -5.5201 YZZ= 0.2017 YYZ= 2.9991 XYZ= 0.1062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.4862 YYYY= -360.2520 ZZZZ= -266.4941 XXXY= -35.7613 XXXZ= -7.0408 YYYX= 7.1382 YYYZ= -0.6287 ZZZX= -4.4959 ZZZY= 1.2548 XXYY= -278.7168 XXZZ= -257.7711 YYZZ= -106.4159 XXYZ= 5.2852 YYXZ= 3.5499 ZZXY= 2.2316 N-N= 5.004922425928D+02 E-N=-2.081145095709D+03 KE= 4.593199722832D+02 Exact polarizability: 99.200 3.824 87.005 2.435 -0.405 80.644 Approx polarizability: 94.440 6.402 94.496 2.405 1.040 90.852 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00016 0.00006 0.00005 2 C(13) 0.00001 0.00674 0.00241 0.00225 3 H(1) 0.00000 0.00371 0.00132 0.00124 4 H(1) 0.00000 -0.00346 -0.00124 -0.00116 5 C(13) -0.00001 -0.01174 -0.00419 -0.00392 6 C(13) -0.00015 -0.16728 -0.05969 -0.05580 7 H(1) 0.00006 0.24715 0.08819 0.08244 8 H(1) 0.00014 0.62482 0.22295 0.20842 9 C(13) -0.00095 -1.06648 -0.38055 -0.35574 10 H(1) -0.00039 -1.74037 -0.62101 -0.58053 11 H(1) -0.00010 -0.44166 -0.15760 -0.14732 12 C(13) -0.01052 -11.83141 -4.22174 -3.94653 13 H(1) 0.00547 24.45779 8.72715 8.15824 14 H(1) 0.00491 21.96769 7.83862 7.32763 15 C(13) -0.00002 -0.02161 -0.00771 -0.00721 16 H(1) 0.00000 -0.00149 -0.00053 -0.00050 17 H(1) 0.00001 0.05014 0.01789 0.01673 18 H(1) 0.00000 -0.01838 -0.00656 -0.00613 19 O(17) 0.00022 -0.13324 -0.04755 -0.04445 20 H(1) 0.00001 0.03919 0.01398 0.01307 21 O(17) 0.03968 -24.05372 -8.58297 -8.02346 22 O(17) 0.03956 -23.98033 -8.55678 -7.99898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001728 -0.000944 -0.000783 2 Atom 0.001851 -0.000944 -0.000906 3 Atom 0.001201 -0.000625 -0.000575 4 Atom 0.001334 -0.000648 -0.000686 5 Atom 0.003802 -0.001897 -0.001905 6 Atom 0.004607 -0.001914 -0.002693 7 Atom 0.001748 -0.000706 -0.001042 8 Atom 0.005190 -0.003962 -0.001228 9 Atom 0.001793 0.002791 -0.004583 10 Atom 0.000702 0.001709 -0.002410 11 Atom -0.000941 0.004083 -0.003143 12 Atom -0.002414 0.005659 -0.003244 13 Atom -0.008514 0.012610 -0.004095 14 Atom 0.002550 -0.004457 0.001907 15 Atom 0.001752 -0.000903 -0.000849 16 Atom 0.001092 -0.000389 -0.000703 17 Atom 0.001546 -0.000787 -0.000760 18 Atom 0.001223 -0.000703 -0.000520 19 Atom 0.004690 -0.003347 -0.001343 20 Atom 0.006705 -0.002505 -0.004200 21 Atom 0.421316 0.236192 -0.657508 22 Atom 0.786236 0.405452 -1.191688 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000474 0.000850 -0.000130 2 Atom -0.000090 0.000365 0.000003 3 Atom 0.000179 0.000357 0.000042 4 Atom -0.000260 0.000012 0.000008 5 Atom 0.000701 -0.000173 0.000051 6 Atom 0.003623 0.001543 0.000625 7 Atom 0.001639 0.001201 0.000651 8 Atom 0.001668 0.005458 0.000988 9 Atom 0.006313 -0.000467 0.000353 10 Atom 0.003407 -0.000555 -0.000500 11 Atom 0.004997 0.001934 0.003018 12 Atom 0.013355 -0.005114 -0.009330 13 Atom 0.004646 -0.000858 -0.009705 14 Atom 0.008712 -0.010488 -0.007192 15 Atom 0.000798 -0.000588 -0.000287 16 Atom 0.000811 -0.000266 -0.000111 17 Atom 0.001346 -0.001308 -0.000631 18 Atom 0.000312 -0.000658 -0.000094 19 Atom -0.001447 -0.002038 0.000056 20 Atom -0.003987 -0.000522 0.000463 21 Atom -1.131002 -0.479966 0.385363 22 Atom -2.108875 -0.842783 0.747491 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.561 -0.200 -0.187 -0.3304 -0.4593 0.8246 1 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 0.0002 0.8736 0.4867 Bcc 0.0021 1.104 0.394 0.368 0.9438 -0.1610 0.2886 Baa -0.0010 -0.130 -0.046 -0.043 -0.1199 -0.6232 0.7728 2 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 -0.0561 0.7814 0.6215 Bcc 0.0019 0.255 0.091 0.085 0.9912 -0.0312 0.1287 Baa -0.0007 -0.347 -0.124 -0.116 -0.0794 -0.6632 0.7443 3 H(1) Bbb -0.0006 -0.340 -0.121 -0.113 -0.1967 0.7424 0.6405 Bcc 0.0013 0.687 0.245 0.229 0.9772 0.0955 0.1894 Baa -0.0007 -0.370 -0.132 -0.123 -0.0841 -0.6199 0.7802 4 H(1) Bbb -0.0007 -0.360 -0.128 -0.120 0.0962 0.7742 0.6255 Bcc 0.0014 0.730 0.260 0.243 0.9918 -0.1277 0.0055 Baa -0.0020 -0.272 -0.097 -0.091 -0.1171 0.8443 -0.5229 5 C(13) Bbb -0.0019 -0.250 -0.089 -0.084 -0.0386 0.5223 0.8519 Bcc 0.0039 0.522 0.186 0.174 0.9924 0.1199 -0.0286 Baa -0.0035 -0.474 -0.169 -0.158 -0.4206 0.9015 0.1023 6 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 -0.1193 -0.1667 0.9788 Bcc 0.0065 0.875 0.312 0.292 0.8994 0.3995 0.1777 Baa -0.0016 -0.831 -0.296 -0.277 -0.1952 0.8045 -0.5610 7 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 -0.4956 0.4127 0.7642 Bcc 0.0030 1.615 0.576 0.539 0.8464 0.4272 0.3181 Baa -0.0044 -2.326 -0.830 -0.776 -0.4406 -0.2747 0.8547 8 H(1) Bbb -0.0043 -2.269 -0.810 -0.757 -0.2651 0.9494 0.1685 Bcc 0.0086 4.595 1.639 1.533 0.8577 0.1524 0.4911 Baa -0.0050 -0.665 -0.237 -0.222 0.3973 -0.3622 0.8432 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 0.6176 -0.5741 -0.5376 Bcc 0.0086 1.157 0.413 0.386 0.6788 0.7343 -0.0044 Baa -0.0025 -1.344 -0.479 -0.448 0.3025 -0.1321 0.9440 10 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.6962 -0.6457 -0.3135 Bcc 0.0047 2.522 0.900 0.841 0.6510 0.7520 -0.1034 Baa -0.0043 -2.284 -0.815 -0.762 -0.3446 -0.1296 0.9297 11 H(1) Bbb -0.0040 -2.138 -0.763 -0.713 0.7932 -0.5699 0.2146 Bcc 0.0083 4.422 1.578 1.475 0.5021 0.8114 0.2992 Baa -0.0127 -1.706 -0.609 -0.569 0.7169 -0.6497 -0.2530 12 C(13) Bbb -0.0076 -1.019 -0.364 -0.340 0.4540 0.1596 0.8766 Bcc 0.0203 2.725 0.972 0.909 0.5291 0.7433 -0.4094 Baa -0.0101 -5.405 -1.929 -1.803 0.8002 -0.3662 -0.4750 13 H(1) Bbb -0.0077 -4.123 -1.471 -1.375 0.5747 0.2418 0.7818 Bcc 0.0179 9.528 3.400 3.178 0.1714 0.8986 -0.4039 Baa -0.0103 -5.520 -1.970 -1.841 -0.5462 0.8373 0.0240 14 H(1) Bbb -0.0080 -4.245 -1.515 -1.416 0.5239 0.3191 0.7898 Bcc 0.0183 9.765 3.484 3.257 0.6537 0.4439 -0.6129 Baa -0.0012 -0.160 -0.057 -0.053 -0.1362 0.8622 0.4880 15 C(13) Bbb -0.0009 -0.124 -0.044 -0.041 0.3144 -0.4295 0.8466 Bcc 0.0021 0.284 0.101 0.095 0.9395 0.2687 -0.2126 Baa -0.0008 -0.400 -0.143 -0.134 -0.4072 0.7581 -0.5094 16 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 -0.1047 0.5153 0.8506 Bcc 0.0015 0.794 0.283 0.265 0.9073 0.3997 -0.1305 Baa -0.0014 -0.755 -0.269 -0.252 -0.2196 0.8841 0.4125 17 H(1) Bbb -0.0013 -0.718 -0.256 -0.239 0.4966 -0.2627 0.8273 Bcc 0.0028 1.473 0.526 0.491 0.8397 0.3866 -0.3814 Baa -0.0008 -0.404 -0.144 -0.135 -0.2791 0.8565 -0.4342 18 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 0.2049 0.4949 0.8444 Bcc 0.0015 0.796 0.284 0.265 0.9381 0.1467 -0.3136 Baa -0.0036 0.264 0.094 0.088 0.2065 0.9654 0.1591 19 O(17) Bbb -0.0019 0.137 0.049 0.046 0.2472 -0.2088 0.9462 Bcc 0.0055 -0.401 -0.143 -0.134 0.9467 -0.1560 -0.2818 Baa -0.0044 -2.343 -0.836 -0.782 -0.1445 -0.5130 0.8462 20 H(1) Bbb -0.0038 -2.046 -0.730 -0.682 0.3229 0.7839 0.5304 Bcc 0.0082 4.389 1.566 1.464 0.9353 -0.3498 -0.0523 Baa -0.8555 61.906 22.089 20.649 0.5747 0.3312 0.7484 21 O(17) Bbb -0.7730 55.936 19.959 18.658 0.4014 0.6829 -0.6104 Bcc 1.6286 -117.841 -42.049 -39.308 0.7132 -0.6512 -0.2595 Baa -1.5289 110.632 39.476 36.903 0.6926 0.6010 0.3988 22 O(17) Bbb -1.4860 107.525 38.368 35.866 -0.1041 -0.4638 0.8798 Bcc 3.0149 -218.157 -77.844 -72.769 0.7137 -0.6509 -0.2587 --------------------------------------------------------------------------------- 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 --- -4.9472 -0.0011 -0.0009 -0.0005 5.1093 7.9945 Low frequencies --- 45.7045 55.7633 80.8677 Diagonal vibrational polarizability: 51.1327623 32.9851628 8.7690787 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 -- 45.7010 55.7429 80.8629 Red. masses -- 7.4642 4.0123 5.9362 Frc consts -- 0.0092 0.0073 0.0229 IR Inten -- 2.2676 0.9726 1.1361 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.03 0.00 -0.28 -0.17 -0.05 -0.20 -0.05 0.01 2 6 0.12 0.08 0.04 -0.14 -0.13 0.06 -0.12 -0.07 0.04 3 1 0.04 0.11 0.09 -0.15 -0.21 0.22 -0.07 -0.13 0.08 4 1 0.20 0.14 0.05 -0.09 -0.11 0.09 -0.14 -0.10 0.04 5 6 0.11 0.02 -0.01 0.01 0.01 -0.03 -0.04 0.04 0.01 6 6 -0.01 -0.09 -0.03 -0.04 0.02 -0.08 0.03 0.14 -0.01 7 1 -0.08 -0.07 0.04 -0.06 0.02 -0.05 0.06 0.20 -0.13 8 1 0.00 -0.14 -0.09 -0.08 0.03 -0.09 0.08 0.21 0.09 9 6 -0.02 -0.13 -0.07 -0.01 0.02 -0.13 -0.03 0.06 -0.02 10 1 -0.03 -0.14 -0.08 0.00 -0.06 -0.22 -0.08 0.07 -0.05 11 1 -0.04 -0.12 -0.09 0.03 0.12 -0.17 -0.04 0.05 -0.02 12 6 0.00 -0.16 -0.06 -0.07 -0.02 -0.02 0.00 -0.01 0.00 13 1 0.03 -0.16 -0.14 -0.08 -0.03 -0.03 -0.19 -0.13 0.25 14 1 0.02 -0.24 0.00 -0.12 -0.09 0.00 -0.01 0.24 -0.16 15 6 0.11 0.10 0.06 0.20 0.05 0.10 0.06 -0.03 0.01 16 1 -0.01 0.14 0.12 0.21 -0.02 0.22 0.20 -0.12 0.01 17 1 0.12 0.03 0.01 0.30 0.15 0.04 0.10 0.11 0.04 18 1 0.21 0.18 0.10 0.23 0.04 0.14 -0.05 -0.12 -0.03 19 8 0.23 -0.02 -0.08 0.01 0.12 -0.18 -0.13 0.10 0.02 20 1 0.28 -0.10 -0.13 -0.04 0.05 -0.27 -0.28 0.21 0.02 21 8 -0.07 -0.07 0.00 -0.04 0.06 0.10 0.35 -0.32 -0.11 22 8 -0.44 0.25 0.15 0.07 -0.13 0.16 -0.11 0.10 0.06 4 5 6 A A A Frequencies -- 179.9709 223.0677 235.1553 Red. masses -- 2.7525 3.0140 1.1591 Frc consts -- 0.0525 0.0884 0.0378 IR Inten -- 1.0232 11.0221 0.8909 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.05 -0.05 0.05 -0.13 -0.11 -0.02 -0.28 -0.25 2 6 0.04 -0.03 -0.02 0.01 -0.10 -0.12 -0.01 0.02 0.00 3 1 0.06 -0.07 0.02 0.14 -0.19 -0.14 -0.24 0.02 0.33 4 1 0.02 -0.02 -0.04 -0.13 -0.11 -0.24 0.24 0.32 -0.05 5 6 0.07 0.04 -0.01 -0.02 0.03 0.05 -0.02 0.00 0.00 6 6 0.13 0.12 -0.01 0.04 0.05 0.08 -0.03 -0.02 0.01 7 1 0.14 0.24 -0.16 0.04 0.11 0.02 -0.03 -0.03 0.02 8 1 0.27 0.17 0.13 0.06 0.09 0.13 -0.04 -0.03 -0.01 9 6 -0.03 -0.04 0.05 0.03 -0.05 -0.05 -0.02 0.00 0.01 10 1 -0.15 0.01 0.02 0.05 -0.04 -0.04 -0.01 0.05 0.07 11 1 -0.02 -0.08 0.08 -0.10 -0.05 -0.14 -0.07 -0.06 0.02 12 6 -0.04 -0.06 0.07 0.16 -0.16 -0.13 0.04 -0.01 -0.05 13 1 0.01 -0.02 0.03 0.24 -0.18 -0.38 0.04 -0.03 -0.11 14 1 -0.04 -0.09 0.09 0.28 -0.33 0.04 0.08 -0.04 -0.01 15 6 0.13 -0.06 -0.05 -0.07 0.10 0.08 -0.04 0.00 0.00 16 1 0.48 -0.25 -0.10 -0.18 0.15 0.12 0.30 -0.21 -0.01 17 1 0.14 0.23 0.11 -0.09 0.03 0.06 -0.06 0.31 0.22 18 1 -0.16 -0.24 -0.21 0.01 0.19 0.08 -0.34 -0.12 -0.23 19 8 -0.03 0.08 0.06 -0.13 0.10 0.07 0.02 -0.03 0.00 20 1 -0.09 0.16 0.09 0.02 0.01 0.08 -0.05 0.02 0.00 21 8 -0.17 -0.03 0.03 -0.01 0.05 -0.02 0.03 0.03 -0.01 22 8 -0.07 -0.04 -0.11 -0.01 -0.01 0.04 0.02 0.01 0.04 7 8 9 A A A Frequencies -- 270.7605 295.3090 337.0062 Red. masses -- 1.1300 2.1243 1.1093 Frc consts -- 0.0488 0.1091 0.0742 IR Inten -- 1.8496 15.0452 90.6117 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.37 -0.30 0.28 -0.11 -0.10 0.00 0.00 0.02 2 6 0.00 -0.03 0.00 0.14 -0.02 -0.09 0.00 -0.03 -0.02 3 1 -0.24 -0.06 0.38 0.15 -0.01 -0.12 0.05 -0.06 -0.05 4 1 0.26 0.31 -0.08 0.09 0.08 -0.22 -0.06 -0.07 -0.03 5 6 0.01 0.00 0.00 0.03 -0.02 0.05 0.00 0.00 0.02 6 6 0.04 0.04 0.00 -0.03 -0.05 0.01 -0.01 0.03 0.00 7 1 0.05 0.08 -0.07 -0.10 -0.05 0.08 0.00 0.04 -0.01 8 1 0.06 0.08 0.05 -0.11 -0.05 -0.04 -0.03 0.05 0.01 9 6 0.02 0.01 -0.02 0.04 -0.01 -0.12 0.01 0.03 -0.04 10 1 0.02 -0.05 -0.09 0.12 -0.15 -0.23 0.01 -0.03 -0.10 11 1 0.07 0.08 -0.04 0.14 0.17 -0.18 0.05 0.10 -0.07 12 6 -0.02 0.00 0.04 -0.13 0.08 -0.02 -0.03 0.01 0.02 13 1 -0.03 0.02 0.08 -0.16 0.15 0.20 -0.05 0.01 0.07 14 1 -0.06 0.02 0.01 -0.29 0.16 -0.15 -0.07 0.03 -0.01 15 6 -0.01 0.00 -0.01 0.02 0.03 0.10 -0.02 0.01 0.02 16 1 -0.29 0.18 -0.03 0.12 -0.06 0.16 0.11 -0.07 0.03 17 1 -0.02 -0.27 -0.17 0.04 0.17 0.16 -0.04 0.15 0.13 18 1 0.22 0.10 0.15 -0.04 0.04 0.01 -0.15 -0.02 -0.09 19 8 -0.01 0.00 0.02 -0.03 0.00 0.09 0.00 0.00 0.02 20 1 0.10 -0.06 0.03 -0.31 0.23 0.14 0.74 -0.53 -0.01 21 8 -0.02 -0.02 0.01 0.00 -0.01 -0.03 0.01 -0.02 0.01 22 8 -0.01 0.00 -0.03 -0.02 -0.03 0.01 0.00 0.01 -0.02 10 11 12 A A A Frequencies -- 357.9129 363.1891 403.9407 Red. masses -- 2.2770 2.5742 2.6274 Frc consts -- 0.1719 0.2001 0.2526 IR Inten -- 12.2102 19.1412 0.4066 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.08 -0.09 0.10 0.10 0.04 -0.19 -0.01 0.09 2 6 0.05 0.00 -0.05 0.01 0.14 0.02 0.00 -0.09 0.12 3 1 0.02 0.01 -0.01 -0.14 0.27 0.01 0.07 -0.20 0.20 4 1 0.07 0.10 -0.12 0.16 0.23 0.06 -0.03 -0.20 0.20 5 6 0.02 0.02 0.00 -0.03 0.03 0.01 0.11 0.05 0.05 6 6 -0.03 -0.02 0.01 -0.05 -0.11 0.07 0.06 -0.05 0.05 7 1 -0.08 -0.01 0.06 -0.13 -0.24 0.30 -0.04 -0.03 0.13 8 1 0.01 -0.09 -0.04 -0.18 -0.25 -0.15 0.04 -0.11 -0.02 9 6 -0.11 -0.02 0.09 0.09 -0.04 -0.03 0.06 -0.08 -0.02 10 1 -0.14 0.19 0.33 0.22 -0.22 -0.16 0.11 -0.08 0.01 11 1 -0.22 -0.30 0.21 0.14 0.17 -0.14 0.07 -0.06 -0.03 12 6 -0.04 0.08 -0.11 0.05 -0.06 0.04 -0.04 0.06 -0.06 13 1 -0.04 0.10 -0.07 0.07 -0.05 0.03 -0.01 0.18 0.12 14 1 -0.01 0.14 -0.13 0.02 -0.10 0.05 -0.17 0.13 -0.16 15 6 0.12 -0.08 -0.02 0.06 -0.09 -0.05 -0.13 0.00 -0.11 16 1 0.01 0.01 -0.04 0.14 -0.09 -0.14 -0.08 0.12 -0.39 17 1 0.20 -0.20 -0.19 0.13 -0.09 -0.14 -0.35 -0.17 0.06 18 1 0.26 -0.12 0.17 0.02 -0.25 0.06 -0.28 -0.04 -0.24 19 8 -0.06 0.05 0.05 -0.15 0.15 -0.03 0.05 0.15 0.00 20 1 0.37 -0.23 0.06 0.14 -0.10 -0.08 0.04 0.09 -0.06 21 8 0.02 0.06 -0.10 0.00 -0.03 0.04 -0.01 0.02 -0.07 22 8 -0.02 -0.06 0.10 0.01 0.03 -0.04 -0.03 -0.06 0.05 13 14 15 A A A Frequencies -- 434.6455 462.4260 520.3446 Red. masses -- 2.2264 2.5117 4.0308 Frc consts -- 0.2478 0.3164 0.6430 IR Inten -- 5.4775 5.3041 7.9863 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.18 0.17 -0.36 0.05 -0.07 -0.15 0.04 -0.10 2 6 0.00 0.09 0.08 -0.11 -0.01 0.00 -0.12 0.06 -0.07 3 1 -0.18 0.29 0.01 -0.08 -0.12 0.14 -0.09 0.01 -0.04 4 1 0.20 0.08 0.27 -0.09 -0.12 0.12 -0.15 0.05 -0.09 5 6 -0.02 -0.10 -0.06 0.05 0.07 -0.11 -0.08 0.05 -0.03 6 6 0.14 -0.02 -0.05 0.00 -0.09 -0.09 0.03 0.03 0.11 7 1 0.23 0.11 -0.30 -0.10 -0.22 0.16 0.14 -0.11 0.14 8 1 0.28 0.11 0.17 -0.06 -0.28 -0.32 -0.04 0.01 0.05 9 6 0.08 -0.10 0.00 0.03 -0.05 0.00 0.17 0.14 0.08 10 1 0.03 -0.03 0.06 0.01 0.00 0.04 0.33 -0.11 -0.12 11 1 0.09 -0.17 0.05 0.05 -0.11 0.05 0.26 0.44 -0.07 12 6 -0.01 0.03 -0.03 0.00 -0.01 0.01 0.11 0.10 0.02 13 1 0.03 0.15 0.11 0.01 0.01 0.05 0.18 0.15 -0.05 14 1 -0.13 0.08 -0.12 -0.04 -0.02 0.00 0.24 0.17 0.04 15 6 -0.02 0.05 0.07 0.08 0.15 -0.09 0.03 0.02 -0.02 16 1 -0.07 -0.02 0.27 0.05 0.09 0.05 0.09 -0.04 0.03 17 1 -0.02 0.18 0.14 0.11 0.25 -0.07 0.16 0.10 -0.13 18 1 0.02 0.22 -0.03 0.12 0.25 -0.13 0.05 -0.07 0.08 19 8 -0.14 -0.02 -0.04 -0.05 -0.05 0.18 0.06 -0.08 0.00 20 1 0.04 -0.14 -0.04 0.13 0.08 0.40 0.03 -0.02 0.04 21 8 -0.01 0.03 -0.05 0.01 0.00 0.02 -0.09 -0.05 -0.14 22 8 -0.02 -0.03 0.03 0.01 0.02 -0.01 -0.15 -0.20 0.08 16 17 18 A A A Frequencies -- 578.3374 723.2649 812.1932 Red. masses -- 2.6090 2.4152 1.8791 Frc consts -- 0.5141 0.7444 0.7303 IR Inten -- 6.5340 3.0864 4.5282 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.04 0.12 0.05 0.00 0.10 0.04 0.00 0.03 2 6 0.14 -0.07 0.09 0.10 -0.07 0.07 0.02 -0.02 0.01 3 1 0.06 0.02 0.07 0.04 -0.02 0.08 -0.01 0.02 0.01 4 1 0.24 -0.06 0.16 0.20 -0.12 0.19 0.06 -0.01 0.05 5 6 0.09 -0.08 -0.02 0.03 -0.03 -0.04 -0.01 0.01 0.02 6 6 -0.01 0.02 -0.13 -0.06 0.00 0.17 0.02 0.10 0.14 7 1 -0.05 -0.22 0.17 -0.02 0.14 -0.03 -0.04 -0.05 0.38 8 1 -0.27 -0.07 -0.37 0.13 0.04 0.32 -0.24 0.05 -0.07 9 6 -0.01 0.21 0.01 -0.11 0.00 0.05 0.07 0.03 -0.06 10 1 -0.14 0.31 0.03 0.14 -0.35 -0.21 -0.06 0.34 0.22 11 1 0.04 0.07 0.13 -0.04 0.44 -0.19 -0.27 -0.33 -0.03 12 6 0.06 0.02 0.03 -0.05 0.00 0.00 0.02 -0.02 -0.07 13 1 0.02 -0.14 -0.20 -0.06 -0.09 -0.18 -0.01 0.12 0.30 14 1 0.28 -0.03 0.17 0.15 0.00 0.10 -0.38 -0.03 -0.26 15 6 -0.02 0.01 0.01 0.07 0.11 -0.14 0.03 0.05 -0.06 16 1 -0.11 0.03 0.07 0.06 0.08 -0.09 0.04 0.04 -0.06 17 1 -0.15 -0.01 0.16 0.09 0.16 -0.14 0.05 0.06 -0.08 18 1 -0.01 0.20 -0.15 0.09 0.17 -0.17 0.05 0.04 -0.04 19 8 -0.10 0.03 -0.01 -0.07 -0.07 -0.04 -0.04 -0.09 -0.05 20 1 -0.01 -0.03 -0.01 -0.03 -0.05 0.01 -0.07 -0.08 -0.06 21 8 -0.04 -0.05 0.00 0.03 0.03 -0.04 -0.03 -0.03 0.06 22 8 -0.06 -0.06 0.00 0.02 0.02 0.01 -0.01 0.00 -0.02 19 20 21 A A A Frequencies -- 872.1330 907.4347 945.6651 Red. masses -- 2.2559 2.4699 1.6153 Frc consts -- 1.0109 1.1983 0.8511 IR Inten -- 4.3543 3.7684 1.1328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.20 -0.05 0.04 -0.05 -0.02 -0.30 0.04 -0.17 2 6 -0.07 0.03 -0.10 0.02 0.01 0.02 0.11 0.04 0.03 3 1 -0.28 0.18 -0.07 0.10 -0.07 0.03 0.31 -0.32 0.32 4 1 0.14 -0.06 0.17 -0.07 0.03 -0.07 -0.05 -0.17 0.08 5 6 0.10 -0.06 -0.07 0.02 0.05 0.01 -0.03 0.10 -0.04 6 6 0.14 0.03 0.12 0.00 0.14 -0.05 0.07 -0.01 0.00 7 1 0.05 -0.15 0.42 -0.18 -0.03 0.33 0.11 -0.11 0.07 8 1 0.03 -0.19 -0.17 -0.19 -0.05 -0.36 0.08 -0.10 -0.09 9 6 -0.06 0.06 0.02 -0.03 -0.11 0.03 0.01 0.02 0.01 10 1 -0.07 -0.03 -0.10 -0.35 -0.22 -0.31 0.01 0.02 0.00 11 1 -0.08 0.19 -0.08 0.03 0.05 -0.04 0.03 0.02 0.02 12 6 -0.12 -0.05 -0.04 0.05 -0.11 0.16 -0.06 -0.02 -0.02 13 1 -0.16 -0.15 -0.15 0.24 0.21 0.34 -0.09 -0.09 -0.10 14 1 -0.03 -0.08 0.02 -0.02 0.14 -0.03 -0.01 -0.06 0.02 15 6 -0.01 -0.10 0.05 0.00 -0.02 0.02 -0.10 -0.02 0.04 16 1 -0.16 -0.09 0.22 -0.05 0.00 0.04 0.04 -0.19 0.19 17 1 -0.14 -0.07 0.24 -0.06 -0.03 0.09 0.22 0.15 -0.26 18 1 0.04 0.15 -0.12 0.00 0.04 -0.04 0.00 -0.25 0.36 19 8 0.03 0.02 0.01 -0.04 -0.06 -0.04 -0.03 -0.03 -0.04 20 1 0.01 0.07 0.04 -0.05 -0.04 -0.03 0.00 -0.02 0.00 21 8 0.02 0.02 -0.02 0.02 0.10 -0.14 0.01 0.00 0.00 22 8 0.02 0.02 0.00 0.01 0.00 0.03 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 948.5960 986.0088 1013.5559 Red. masses -- 1.9435 2.3581 1.3439 Frc consts -- 1.0304 1.3507 0.8134 IR Inten -- 7.3059 44.9360 2.4369 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.13 0.01 -0.41 0.16 -0.21 0.17 -0.21 -0.04 2 6 -0.06 0.04 0.04 0.03 0.08 -0.06 -0.02 0.05 0.09 3 1 0.09 -0.02 -0.08 0.10 -0.15 0.19 0.28 -0.17 0.01 4 1 -0.25 0.19 -0.26 -0.04 -0.14 0.08 -0.34 0.17 -0.32 5 6 0.04 0.06 0.10 0.15 0.07 -0.02 -0.02 0.00 0.00 6 6 0.10 -0.04 -0.02 -0.08 0.02 0.00 0.02 0.02 0.00 7 1 0.10 -0.11 0.07 -0.28 0.27 -0.04 0.01 -0.03 0.06 8 1 0.09 -0.10 -0.09 0.11 -0.03 0.06 0.13 -0.13 -0.09 9 6 0.02 0.03 0.00 -0.04 -0.06 -0.01 -0.01 -0.02 0.03 10 1 -0.01 0.05 0.01 0.16 -0.12 0.04 0.13 -0.10 0.02 11 1 0.16 0.00 0.10 -0.07 0.06 -0.10 -0.04 0.11 -0.07 12 6 -0.11 -0.01 -0.02 0.10 0.12 -0.04 0.00 0.03 -0.06 13 1 -0.15 -0.18 -0.27 0.10 0.14 0.01 -0.02 0.01 -0.02 14 1 0.09 -0.11 0.13 0.09 0.09 -0.02 -0.03 0.00 -0.05 15 6 0.07 0.07 0.04 0.04 -0.06 0.10 0.01 -0.08 -0.07 16 1 0.13 0.28 -0.44 -0.05 0.09 -0.09 -0.20 -0.13 0.33 17 1 -0.16 -0.25 0.13 -0.24 -0.27 0.32 -0.04 0.15 0.13 18 1 -0.16 -0.11 -0.04 -0.08 0.03 -0.11 0.17 0.34 -0.26 19 8 -0.07 -0.10 -0.05 -0.08 -0.07 -0.06 0.00 0.01 0.00 20 1 -0.05 -0.08 -0.02 0.03 0.03 0.11 -0.04 -0.07 -0.11 21 8 0.02 0.01 -0.02 -0.02 -0.06 0.08 -0.01 -0.02 0.04 22 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1056.4365 1060.8969 1105.9199 Red. masses -- 1.5239 2.0216 2.0341 Frc consts -- 1.0020 1.3406 1.4658 IR Inten -- 2.1823 7.7453 5.1417 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 0.01 0.31 -0.06 0.21 0.20 -0.04 0.14 2 6 0.00 0.00 0.02 -0.02 -0.10 0.02 0.01 -0.07 0.02 3 1 0.06 -0.03 0.00 -0.19 0.20 -0.19 -0.08 0.09 -0.09 4 1 -0.03 0.03 -0.04 0.17 0.08 0.03 0.15 0.02 0.05 5 6 -0.01 0.01 -0.05 -0.04 0.04 -0.02 -0.02 0.08 -0.08 6 6 0.01 -0.06 -0.03 0.10 0.07 -0.04 -0.10 0.11 -0.05 7 1 0.30 -0.22 -0.16 -0.07 -0.04 0.26 -0.19 0.15 0.00 8 1 0.18 -0.10 0.03 0.13 -0.24 -0.33 0.03 -0.01 -0.09 9 6 -0.07 0.10 0.06 -0.09 -0.09 0.02 0.12 -0.01 0.12 10 1 0.04 -0.07 -0.08 -0.04 -0.24 -0.15 0.53 -0.09 0.30 11 1 -0.29 0.28 -0.19 -0.07 0.15 -0.13 0.23 0.08 0.13 12 6 0.08 -0.09 -0.05 0.05 0.13 -0.08 -0.08 -0.08 -0.06 13 1 0.00 0.05 0.42 0.08 0.14 -0.12 -0.13 -0.13 -0.03 14 1 -0.28 0.10 -0.34 0.14 0.09 -0.01 -0.19 -0.16 -0.06 15 6 0.02 0.02 0.05 -0.06 0.04 0.03 0.00 -0.04 0.04 16 1 0.05 0.10 -0.16 0.09 -0.02 -0.05 -0.05 -0.01 0.04 17 1 -0.08 -0.16 0.07 0.11 0.04 -0.18 -0.07 -0.07 0.10 18 1 -0.11 -0.11 0.03 -0.08 -0.21 0.23 -0.04 -0.01 -0.01 19 8 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 -0.03 20 1 0.09 0.11 0.15 0.03 0.03 0.05 0.15 0.21 0.28 21 8 -0.02 0.02 0.01 -0.01 -0.06 0.08 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1158.4073 1192.7096 1231.4063 Red. masses -- 1.7547 1.7163 1.3882 Frc consts -- 1.3873 1.4385 1.2403 IR Inten -- 29.9450 22.1272 20.5970 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.15 0.11 0.09 0.00 0.09 -0.02 0.08 0.04 2 6 -0.02 -0.02 0.07 -0.05 -0.03 0.00 0.03 -0.03 -0.03 3 1 0.07 0.00 -0.09 -0.15 0.14 -0.15 -0.07 0.02 0.05 4 1 -0.04 0.12 -0.10 0.01 0.10 -0.06 0.16 -0.09 0.14 5 6 0.01 0.08 -0.12 0.14 0.07 0.08 -0.09 0.08 0.03 6 6 0.00 -0.06 0.09 0.01 -0.06 -0.01 0.00 0.00 -0.02 7 1 0.05 0.01 -0.03 -0.35 0.31 -0.02 0.04 -0.01 -0.05 8 1 0.08 -0.03 0.16 0.36 -0.21 0.04 0.39 -0.32 -0.12 9 6 0.00 0.01 -0.11 -0.03 0.07 -0.05 0.00 0.02 -0.04 10 1 -0.17 0.19 0.00 0.18 0.09 0.12 0.22 0.07 0.16 11 1 -0.19 -0.19 -0.09 0.01 -0.01 0.03 -0.30 -0.02 -0.18 12 6 0.00 0.04 0.09 0.05 -0.05 0.04 -0.02 0.01 0.07 13 1 0.12 0.09 -0.12 -0.18 -0.22 0.25 0.20 0.19 -0.10 14 1 0.05 -0.09 0.21 0.06 0.18 -0.10 -0.17 -0.27 0.18 15 6 -0.01 -0.04 0.02 -0.07 -0.01 -0.04 0.04 -0.02 0.00 16 1 -0.06 -0.06 0.10 0.01 -0.17 0.19 -0.07 0.07 -0.02 17 1 -0.05 -0.03 0.07 0.13 0.19 -0.15 -0.07 -0.04 0.12 18 1 0.00 -0.01 0.01 0.11 -0.01 0.16 -0.01 0.07 -0.12 19 8 -0.01 -0.01 -0.05 -0.02 -0.03 -0.02 0.01 -0.01 0.03 20 1 0.29 0.39 0.50 -0.07 -0.08 -0.09 -0.17 -0.22 -0.28 21 8 0.02 0.01 -0.02 -0.01 0.03 -0.02 0.04 0.01 -0.02 22 8 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 31 32 33 A A A Frequencies -- 1248.0140 1270.9128 1279.7608 Red. masses -- 1.6317 1.7767 8.9061 Frc consts -- 1.4974 1.6909 8.5940 IR Inten -- 6.6759 37.6080 11.7467 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 -0.08 -0.01 0.12 0.09 -0.02 0.05 0.03 2 6 -0.04 0.04 0.02 -0.01 -0.04 -0.04 0.00 -0.01 -0.01 3 1 0.05 0.01 -0.07 -0.16 0.10 -0.04 -0.06 0.03 0.00 4 1 -0.19 0.09 -0.16 0.13 0.03 0.04 0.03 0.01 0.01 5 6 0.14 -0.13 -0.02 0.06 0.13 0.13 0.02 0.04 0.06 6 6 -0.02 0.03 -0.03 -0.02 -0.05 -0.03 0.00 -0.01 -0.01 7 1 -0.08 0.05 0.02 0.24 -0.19 -0.16 0.13 -0.13 -0.02 8 1 -0.05 0.05 -0.02 -0.13 0.16 0.12 -0.19 0.17 0.06 9 6 0.01 0.01 0.04 0.01 0.03 0.06 -0.01 -0.01 0.06 10 1 0.20 -0.03 0.12 -0.31 -0.02 -0.20 -0.21 -0.11 -0.19 11 1 -0.29 0.10 -0.17 0.12 0.11 0.07 0.23 0.05 0.16 12 6 -0.03 0.01 0.03 -0.02 -0.01 -0.06 -0.05 -0.06 -0.08 13 1 0.29 0.32 -0.16 0.31 0.38 -0.10 0.12 0.19 -0.02 14 1 -0.30 -0.41 0.16 -0.23 -0.28 0.01 0.12 0.19 -0.16 15 6 -0.06 0.05 0.01 -0.02 -0.05 -0.05 -0.01 -0.02 -0.02 16 1 0.18 -0.08 -0.03 -0.09 -0.10 0.17 -0.04 -0.03 0.06 17 1 0.11 0.01 -0.22 0.01 0.17 0.06 0.02 0.09 0.02 18 1 -0.02 -0.14 0.21 0.15 0.11 -0.01 0.07 0.06 -0.01 19 8 -0.01 0.01 0.00 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 20 1 -0.01 -0.01 -0.02 0.04 0.06 0.09 0.09 0.08 0.12 21 8 0.04 -0.01 -0.01 -0.02 -0.05 -0.01 0.35 0.28 0.27 22 8 -0.01 -0.01 -0.01 0.04 0.03 0.02 -0.32 -0.26 -0.24 34 35 36 A A A Frequencies -- 1334.1119 1374.6961 1390.1757 Red. masses -- 1.2255 1.5558 1.4011 Frc consts -- 1.2852 1.7323 1.5954 IR Inten -- 12.0190 13.8213 8.7983 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.08 0.02 -0.11 0.06 -0.05 0.05 -0.05 -0.01 2 6 0.00 -0.01 -0.02 0.04 0.02 -0.02 -0.03 0.01 0.00 3 1 -0.07 0.04 0.00 -0.11 0.03 0.14 0.07 -0.04 -0.05 4 1 0.02 0.02 -0.01 -0.13 -0.13 -0.03 0.05 0.03 0.05 5 6 0.04 0.01 0.08 -0.09 -0.08 0.11 0.06 -0.02 -0.02 6 6 -0.01 0.04 -0.03 0.07 0.00 -0.02 -0.09 0.07 0.04 7 1 0.41 -0.33 -0.08 -0.19 0.09 0.15 0.33 -0.26 -0.05 8 1 -0.22 0.14 -0.06 0.08 -0.05 -0.04 0.27 -0.21 -0.03 9 6 0.00 -0.06 -0.01 -0.09 0.03 -0.04 -0.02 0.01 -0.06 10 1 0.36 -0.09 0.19 0.28 -0.02 0.14 0.13 0.08 0.11 11 1 -0.40 -0.06 -0.25 0.20 0.01 0.15 0.27 -0.09 0.17 12 6 -0.01 0.03 0.04 0.01 -0.03 0.01 -0.06 -0.07 -0.02 13 1 -0.20 -0.22 0.04 0.18 0.18 0.03 0.30 0.37 -0.01 14 1 0.20 0.14 0.08 -0.05 -0.03 -0.01 0.36 0.34 -0.07 15 6 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 -0.02 0.00 0.02 16 1 0.01 -0.03 0.00 0.03 0.10 -0.26 0.07 -0.02 -0.05 17 1 0.04 0.10 -0.02 0.18 0.18 -0.12 0.04 -0.01 -0.07 18 1 0.08 0.08 0.00 0.07 0.25 -0.17 0.01 0.03 0.02 19 8 -0.01 -0.01 -0.02 0.01 0.01 -0.05 0.00 0.00 0.01 20 1 0.07 0.09 0.12 0.24 0.32 0.39 -0.04 -0.05 -0.07 21 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 37 38 39 A A A Frequencies -- 1405.1118 1415.3439 1428.1451 Red. masses -- 1.3497 1.3772 1.4461 Frc consts -- 1.5700 1.6254 1.7377 IR Inten -- 7.5574 26.4110 5.4209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.03 -0.07 0.44 -0.09 0.08 -0.13 0.01 -0.03 2 6 0.04 -0.02 0.02 -0.09 0.07 -0.08 0.01 -0.02 0.03 3 1 -0.14 0.19 -0.06 0.25 -0.39 0.20 0.00 0.09 -0.13 4 1 -0.15 0.01 -0.16 0.24 -0.15 0.40 0.00 0.10 -0.09 5 6 0.01 -0.02 0.00 0.01 -0.06 0.06 0.03 0.02 -0.04 6 6 -0.08 0.04 0.01 -0.04 0.04 0.00 -0.03 0.04 0.05 7 1 0.05 -0.04 -0.05 0.05 -0.07 0.01 0.31 -0.20 -0.05 8 1 0.35 -0.26 -0.03 0.24 -0.16 -0.03 -0.03 -0.04 -0.04 9 6 0.10 -0.01 0.04 0.02 -0.01 0.01 -0.11 -0.03 -0.05 10 1 -0.39 0.04 -0.23 -0.15 0.00 -0.09 0.12 -0.05 0.07 11 1 -0.15 -0.04 -0.09 0.03 -0.01 0.01 0.48 -0.03 0.29 12 6 0.00 0.03 -0.01 0.03 0.04 0.00 0.10 0.06 0.02 13 1 -0.15 -0.16 -0.04 -0.14 -0.17 0.00 -0.16 -0.22 0.08 14 1 -0.02 -0.02 0.00 -0.16 -0.15 0.02 -0.39 -0.39 0.06 15 6 -0.04 -0.04 0.06 -0.01 0.01 -0.02 -0.02 -0.01 0.02 16 1 0.10 0.08 -0.33 0.08 -0.04 -0.02 0.06 -0.02 -0.06 17 1 0.23 0.16 -0.17 0.00 0.01 -0.03 0.03 -0.02 -0.04 18 1 0.07 0.27 -0.13 0.07 0.05 0.03 0.02 0.07 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 20 1 0.03 0.03 0.04 0.07 0.10 0.13 -0.06 -0.07 -0.09 21 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 40 41 42 A A A Frequencies -- 1435.0842 1480.4393 1483.3899 Red. masses -- 1.3656 1.0574 1.0695 Frc consts -- 1.6570 1.3654 1.3865 IR Inten -- 13.1639 1.1143 5.1589 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.03 -0.07 0.13 0.22 0.23 0.06 -0.11 -0.07 2 6 0.05 0.00 0.00 0.02 -0.01 -0.02 0.01 0.01 0.00 3 1 -0.23 0.19 0.06 -0.17 -0.06 0.33 -0.07 0.07 0.01 4 1 -0.24 -0.12 -0.14 -0.14 0.01 -0.17 -0.10 -0.15 0.05 5 6 -0.02 -0.06 0.06 -0.01 0.01 -0.01 0.00 -0.01 0.00 6 6 -0.05 0.05 -0.01 0.01 -0.01 0.04 0.01 0.00 0.03 7 1 0.06 -0.15 0.10 0.07 0.18 -0.25 0.07 0.14 -0.21 8 1 0.34 -0.16 0.02 -0.17 -0.15 -0.23 -0.14 -0.13 -0.20 9 6 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.06 -0.01 10 1 -0.09 0.03 -0.02 0.01 -0.04 -0.05 -0.18 0.36 0.35 11 1 0.07 0.00 0.02 -0.01 -0.06 0.04 0.17 0.46 -0.22 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.05 -0.07 -0.01 0.03 0.01 -0.05 -0.02 0.01 0.07 14 1 -0.03 -0.02 0.00 -0.01 0.05 -0.04 0.05 -0.02 0.03 15 6 0.04 0.08 -0.09 -0.03 0.02 0.00 -0.01 -0.01 -0.02 16 1 -0.07 -0.13 0.43 0.40 -0.27 0.04 -0.01 0.07 -0.15 17 1 -0.27 -0.21 0.14 -0.14 -0.34 -0.06 -0.08 0.20 0.21 18 1 -0.08 -0.34 0.17 0.17 0.24 0.00 0.18 -0.04 0.22 19 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.11 0.14 0.17 -0.01 0.00 -0.01 0.00 0.01 0.01 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 43 44 45 A A A Frequencies -- 1497.5374 1498.0573 1504.4300 Red. masses -- 1.0706 1.0715 1.0824 Frc consts -- 1.4147 1.4168 1.4435 IR Inten -- 10.0668 2.3026 11.0775 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.30 0.22 0.06 -0.31 -0.22 0.14 -0.07 0.01 2 6 -0.01 -0.03 -0.01 0.01 0.02 0.02 0.01 0.01 -0.01 3 1 0.08 -0.16 0.12 -0.06 0.17 -0.15 -0.13 0.05 0.11 4 1 0.12 0.28 -0.17 -0.08 -0.27 0.18 -0.14 -0.16 0.02 5 6 -0.01 0.00 -0.01 -0.02 0.04 -0.02 0.01 0.01 -0.02 6 6 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.11 -0.20 0.31 -0.08 -0.17 0.25 -0.02 -0.03 0.05 8 1 0.19 0.19 0.29 0.09 0.21 0.24 0.01 0.05 0.06 9 6 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 -0.13 0.26 0.25 0.04 -0.03 -0.01 0.02 -0.04 -0.06 11 1 0.11 0.32 -0.17 -0.02 -0.02 0.00 -0.01 -0.06 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.07 13 1 -0.02 0.00 0.06 0.02 -0.02 -0.09 -0.14 0.17 0.61 14 1 0.05 -0.02 0.03 -0.04 0.07 -0.06 0.39 -0.38 0.39 15 6 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 16 1 0.13 -0.08 0.01 0.37 -0.19 -0.12 0.01 -0.01 0.01 17 1 0.01 -0.15 -0.10 -0.19 -0.13 0.13 0.02 -0.04 -0.04 18 1 0.00 0.11 -0.08 0.32 0.25 0.15 -0.03 0.02 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 20 1 -0.01 -0.01 -0.01 -0.02 -0.05 -0.05 -0.02 -0.03 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.4977 1523.9372 3040.0481 Red. masses -- 1.1029 1.0594 1.0440 Frc consts -- 1.4787 1.4496 5.6846 IR Inten -- 4.8946 5.4667 2.6381 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.03 0.18 0.07 -0.23 -0.16 -0.22 -0.34 0.42 2 6 0.01 0.01 -0.03 0.00 0.02 0.00 -0.02 0.02 -0.03 3 1 -0.34 0.03 0.43 -0.06 0.12 -0.10 0.26 0.32 0.19 4 1 -0.34 -0.26 -0.09 -0.06 -0.22 0.16 0.21 -0.22 -0.25 5 6 0.05 0.02 -0.05 0.01 0.03 0.03 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.04 7 1 0.02 -0.15 0.13 0.04 0.02 -0.08 -0.19 -0.20 -0.17 8 1 0.04 0.14 0.16 -0.08 0.00 -0.05 0.17 0.28 -0.26 9 6 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 10 1 0.03 -0.01 0.02 -0.07 0.14 0.14 0.00 0.00 0.00 11 1 0.03 -0.01 0.02 0.05 0.18 -0.10 -0.04 0.04 0.07 12 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.04 -0.06 -0.18 0.01 -0.02 -0.06 0.00 0.00 0.00 14 1 -0.14 0.10 -0.11 -0.04 0.04 -0.04 0.00 0.00 -0.01 15 6 0.00 -0.02 0.02 0.01 0.02 0.04 0.00 0.00 0.00 16 1 -0.20 0.15 -0.07 -0.01 -0.10 0.27 -0.01 -0.02 -0.01 17 1 0.12 0.19 -0.01 0.19 -0.32 -0.42 0.02 -0.01 0.01 18 1 -0.10 -0.10 -0.01 -0.32 0.09 -0.41 -0.01 0.01 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 -0.08 -0.11 0.01 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 -- 3044.6841 3057.1319 3060.6216 Red. masses -- 1.0542 1.0417 1.0583 Frc consts -- 5.7577 5.7359 5.8409 IR Inten -- 40.1752 9.2984 13.7159 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.21 -0.26 -0.03 -0.05 0.06 -0.02 -0.03 0.03 2 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.16 -0.20 -0.12 0.03 0.03 0.02 0.02 0.03 0.02 4 1 -0.14 0.15 0.17 0.03 -0.03 -0.03 0.02 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.06 0.00 -0.01 0.00 0.01 0.02 -0.01 7 1 -0.29 -0.29 -0.25 0.05 0.06 0.05 -0.03 -0.03 -0.03 8 1 0.26 0.44 -0.41 0.00 0.00 0.00 -0.10 -0.17 0.17 9 6 0.01 -0.01 -0.01 0.00 0.03 0.01 0.01 -0.06 -0.01 10 1 0.00 0.00 0.00 -0.12 -0.21 0.18 0.21 0.37 -0.33 11 1 -0.07 0.07 0.12 0.16 -0.16 -0.26 -0.29 0.29 0.48 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 0.00 -0.05 0.04 -0.02 0.10 -0.09 0.04 14 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 15 6 0.00 -0.01 0.00 -0.02 -0.03 0.03 -0.01 -0.02 0.01 16 1 0.06 0.09 0.05 0.27 0.42 0.22 0.15 0.24 0.13 17 1 -0.07 0.03 -0.05 -0.36 0.17 -0.28 -0.18 0.08 -0.13 18 1 0.06 -0.05 -0.06 0.30 -0.26 -0.27 0.16 -0.14 -0.15 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 -- 3085.2603 3085.7639 3101.9659 Red. masses -- 1.0677 1.0940 1.1000 Frc consts -- 5.9882 6.1375 6.2364 IR Inten -- 20.6667 20.8966 20.6420 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.02 -0.03 -0.04 0.06 -0.03 -0.05 0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 3 1 -0.02 -0.03 -0.02 -0.04 -0.05 -0.03 -0.05 -0.05 -0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 0.00 -0.05 -0.06 -0.01 -0.02 -0.02 0.01 7 1 0.18 0.19 0.17 0.42 0.42 0.39 0.10 0.10 0.09 8 1 0.10 0.16 -0.16 0.16 0.27 -0.28 0.09 0.16 -0.15 9 6 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.04 -0.02 0.07 10 1 0.00 0.01 -0.02 -0.04 -0.08 0.06 0.29 0.54 -0.45 11 1 0.04 -0.04 -0.06 -0.18 0.19 0.30 0.23 -0.25 -0.38 12 6 -0.04 0.02 -0.05 0.01 -0.01 0.02 0.01 -0.01 0.01 13 1 0.59 -0.49 0.22 -0.21 0.17 -0.08 -0.16 0.13 -0.06 14 1 -0.18 0.22 0.33 0.08 -0.10 -0.16 0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.02 17 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.04 -0.02 0.03 18 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.03 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 -- 3114.5815 3132.6688 3137.3342 Red. masses -- 1.1003 1.1029 1.1021 Frc consts -- 6.2889 6.3769 6.3914 IR Inten -- 35.2627 1.3057 30.8028 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.40 0.50 -0.04 -0.08 0.08 -0.01 -0.03 0.02 2 6 0.06 0.05 -0.03 0.01 -0.05 -0.05 0.00 -0.03 -0.03 3 1 -0.37 -0.43 -0.28 0.25 0.28 0.17 0.18 0.20 0.12 4 1 -0.16 0.19 0.19 -0.36 0.36 0.40 -0.21 0.21 0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.06 -0.06 0.01 0.01 0.01 0.02 0.03 0.02 8 1 -0.04 -0.06 0.06 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.06 0.05 0.00 0.00 0.00 -0.02 -0.04 0.03 11 1 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.02 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 0.01 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.04 0.04 -0.06 -0.02 -0.05 16 1 0.01 0.02 0.01 -0.22 -0.34 -0.18 0.29 0.47 0.24 17 1 0.03 -0.02 0.03 -0.09 0.05 -0.06 0.45 -0.22 0.35 18 1 -0.01 0.01 0.01 0.26 -0.21 -0.23 -0.07 0.04 0.04 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 -- 3138.9345 3160.9109 3877.7454 Red. masses -- 1.1022 1.1053 1.0662 Frc consts -- 6.3983 6.5065 9.4457 IR Inten -- 34.0346 5.9219 20.5412 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 -0.14 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 -0.18 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.02 -0.03 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 -0.05 0.06 0.09 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.06 -0.05 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.33 0.27 -0.13 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 -0.34 0.43 0.69 0.00 0.00 0.00 15 6 -0.06 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.40 -0.18 0.32 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.45 -0.37 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.62 -0.66 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 -- 649.479851968.337742134.87726 X 0.99979 -0.01854 0.00885 Y 0.01915 0.99702 -0.07472 Z -0.00744 0.07487 0.99717 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13336 0.04400 0.04057 Rotational constants (GHZ): 2.77875 0.91689 0.84536 Zero-point vibrational energy 502277.8 (Joules/Mol) 120.04728 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.75 80.20 116.34 258.94 320.94 (Kelvin) 338.34 389.56 424.88 484.88 514.96 522.55 581.18 625.36 665.33 748.66 832.10 1040.62 1168.56 1254.80 1305.59 1360.60 1364.82 1418.64 1458.28 1519.97 1526.39 1591.17 1666.69 1716.04 1771.72 1795.61 1828.56 1841.29 1919.49 1977.88 2000.15 2021.64 2036.36 2054.78 2064.76 2130.02 2134.26 2154.62 2155.37 2164.54 2170.39 2192.60 4373.95 4380.62 4398.53 4403.55 4439.00 4439.72 4463.03 4481.18 4507.21 4513.92 4516.22 4547.84 5579.20 Zero-point correction= 0.191308 (Hartree/Particle) Thermal correction to Energy= 0.202098 Thermal correction to Enthalpy= 0.203043 Thermal correction to Gibbs Free Energy= 0.154158 Sum of electronic and zero-point Energies= -461.854333 Sum of electronic and thermal Energies= -461.843542 Sum of electronic and thermal Enthalpies= -461.842598 Sum of electronic and thermal Free Energies= -461.891483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.819 39.321 102.887 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.391 Vibrational 125.041 33.359 31.548 Vibration 1 0.595 1.979 4.995 Vibration 2 0.596 1.975 4.602 Vibration 3 0.600 1.962 3.870 Vibration 4 0.629 1.867 2.329 Vibration 5 0.649 1.806 1.934 Vibration 6 0.655 1.787 1.839 Vibration 7 0.674 1.727 1.591 Vibration 8 0.690 1.682 1.443 Vibration 9 0.718 1.602 1.226 Vibration 10 0.733 1.559 1.131 Vibration 11 0.737 1.548 1.108 Vibration 12 0.769 1.462 0.948 Vibration 13 0.795 1.395 0.844 Vibration 14 0.820 1.333 0.759 Vibration 15 0.875 1.205 0.609 Vibration 16 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.123771D-70 -70.907381 -163.270278 Total V=0 0.122401D+18 17.087784 39.346077 Vib (Bot) 0.173407D-84 -84.760933 -195.169260 Vib (Bot) 1 0.452518D+01 0.655636 1.509658 Vib (Bot) 2 0.370632D+01 0.568943 1.310041 Vib (Bot) 3 0.254648D+01 0.405940 0.934712 Vib (Bot) 4 0.111603D+01 0.047676 0.109777 Vib (Bot) 5 0.885596D+00 -0.052764 -0.121494 Vib (Bot) 6 0.835660D+00 -0.077970 -0.179533 Vib (Bot) 7 0.713496D+00 -0.146608 -0.337578 Vib (Bot) 8 0.645682D+00 -0.189981 -0.437447 Vib (Bot) 9 0.552023D+00 -0.258043 -0.594165 Vib (Bot) 10 0.512820D+00 -0.290035 -0.667830 Vib (Bot) 11 0.503595D+00 -0.297918 -0.685982 Vib (Bot) 12 0.439968D+00 -0.356579 -0.821054 Vib (Bot) 13 0.399419D+00 -0.398572 -0.917745 Vib (Bot) 14 0.367078D+00 -0.435242 -1.002181 Vib (Bot) 15 0.310108D+00 -0.508487 -1.170836 Vib (Bot) 16 0.263922D+00 -0.578525 -1.332103 Vib (V=0) 0.171488D+04 3.234233 7.447096 Vib (V=0) 1 0.505272D+01 0.703526 1.619927 Vib (V=0) 2 0.423990D+01 0.627355 1.444539 Vib (V=0) 3 0.309510D+01 0.490675 1.129821 Vib (V=0) 4 0.172291D+01 0.236264 0.544018 Vib (V=0) 5 0.151700D+01 0.180984 0.416732 Vib (V=0) 6 0.147382D+01 0.168445 0.387859 Vib (V=0) 7 0.137125D+01 0.137117 0.315723 Vib (V=0) 8 0.131664D+01 0.119468 0.275085 Vib (V=0) 9 0.124480D+01 0.095100 0.218976 Vib (V=0) 10 0.121623D+01 0.085015 0.195755 Vib (V=0) 11 0.120965D+01 0.082661 0.190334 Vib (V=0) 12 0.116601D+01 0.066703 0.153589 Vib (V=0) 13 0.113995D+01 0.056886 0.130984 Vib (V=0) 14 0.112028D+01 0.049326 0.113578 Vib (V=0) 15 0.108836D+01 0.036772 0.084671 Vib (V=0) 16 0.106538D+01 0.027505 0.063332 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.591378D+06 5.771866 13.290212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003563 -0.000005021 -0.000004322 2 6 0.000007444 0.000002682 0.000006862 3 1 -0.000004565 0.000002579 -0.000003903 4 1 -0.000001968 -0.000003033 0.000006106 5 6 -0.000013412 0.000023199 -0.000028451 6 6 -0.000005264 -0.000010903 0.000014512 7 1 -0.000006565 0.000006204 -0.000008325 8 1 0.000001676 -0.000005094 -0.000004822 9 6 0.000001082 -0.000006688 0.000005204 10 1 -0.000008867 0.000009142 0.000005797 11 1 -0.000001356 0.000002511 -0.000008387 12 6 -0.000024460 0.000038911 0.000005531 13 1 0.000007316 -0.000000982 -0.000000011 14 1 -0.000005909 -0.000009554 0.000001786 15 6 0.000007278 -0.000014088 -0.000002586 16 1 -0.000003748 0.000006577 -0.000003832 17 1 0.000008442 0.000007035 0.000002204 18 1 -0.000002478 -0.000004431 0.000004226 19 8 0.000013269 -0.000003545 0.000030543 20 1 0.000003997 -0.000006878 -0.000010126 21 8 0.000036734 -0.000043896 0.000018780 22 8 -0.000012209 0.000015274 -0.000026786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043896 RMS 0.000013221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036669 RMS 0.000007914 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 --- 0.00167 0.00217 0.00279 0.00314 0.00379 Eigenvalues --- 0.00437 0.00764 0.03326 0.03666 0.03826 Eigenvalues --- 0.04024 0.04442 0.04493 0.04507 0.04572 Eigenvalues --- 0.04624 0.04686 0.06108 0.06772 0.07000 Eigenvalues --- 0.07510 0.07873 0.09389 0.10533 0.12145 Eigenvalues --- 0.12274 0.12548 0.13030 0.13211 0.14096 Eigenvalues --- 0.14327 0.14950 0.16454 0.17941 0.19335 Eigenvalues --- 0.21299 0.22474 0.25253 0.26750 0.27297 Eigenvalues --- 0.28163 0.29284 0.29960 0.33092 0.33371 Eigenvalues --- 0.33522 0.33616 0.33810 0.33991 0.34091 Eigenvalues --- 0.34187 0.34267 0.34579 0.34625 0.34889 Eigenvalues --- 0.35143 0.36576 0.43066 0.53782 0.54128 Angle between quadratic step and forces= 80.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052550 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 0.00001 0.00000 0.00002 0.00002 2.06401 R2 2.06085 0.00001 0.00000 0.00002 0.00002 2.06087 R3 2.05861 0.00001 0.00000 0.00002 0.00002 2.05862 R4 2.88712 0.00000 0.00000 -0.00003 -0.00003 2.88708 R5 2.90568 -0.00002 0.00000 -0.00007 -0.00007 2.90561 R6 2.87558 -0.00001 0.00000 -0.00002 -0.00002 2.87556 R7 2.70060 0.00003 0.00000 0.00012 0.00012 2.70072 R8 2.06414 0.00001 0.00000 0.00004 0.00004 2.06418 R9 2.06653 0.00001 0.00000 0.00002 0.00002 2.06655 R10 2.89048 0.00000 0.00000 0.00002 0.00002 2.89050 R11 2.06273 0.00001 0.00000 0.00004 0.00004 2.06276 R12 2.06319 0.00001 0.00000 0.00002 0.00002 2.06320 R13 2.86116 0.00001 0.00000 -0.00001 -0.00001 2.86115 R14 2.05929 0.00000 0.00000 -0.00001 -0.00001 2.05928 R15 2.05369 0.00001 0.00000 0.00003 0.00003 2.05373 R16 2.73917 0.00004 0.00000 0.00017 0.00017 2.73934 R17 2.06034 0.00001 0.00000 0.00003 0.00003 2.06037 R18 2.05820 0.00001 0.00000 0.00002 0.00002 2.05822 R19 2.05836 0.00001 0.00000 0.00001 0.00001 2.05838 R20 1.81202 0.00001 0.00000 0.00003 0.00003 1.81205 R21 2.45761 -0.00003 0.00000 -0.00009 -0.00009 2.45753 A1 1.88371 0.00000 0.00000 -0.00001 -0.00001 1.88369 A2 1.89159 0.00000 0.00000 0.00001 0.00001 1.89160 A3 1.93139 0.00000 0.00000 0.00000 0.00000 1.93138 A4 1.89689 0.00000 0.00000 0.00000 0.00000 1.89690 A5 1.94158 0.00000 0.00000 0.00001 0.00001 1.94158 A6 1.91747 0.00000 0.00000 0.00000 0.00000 1.91746 A7 1.90279 0.00000 0.00000 0.00005 0.00005 1.90284 A8 1.92420 0.00000 0.00000 0.00004 0.00004 1.92424 A9 1.90637 0.00000 0.00000 -0.00001 -0.00001 1.90636 A10 1.95807 0.00000 0.00000 0.00002 0.00002 1.95809 A11 1.93479 0.00000 0.00000 -0.00004 -0.00004 1.93475 A12 1.83658 0.00000 0.00000 -0.00005 -0.00005 1.83652 A13 1.88129 0.00001 0.00000 0.00003 0.00003 1.88133 A14 1.88343 0.00001 0.00000 0.00002 0.00002 1.88345 A15 2.05485 -0.00003 0.00000 -0.00006 -0.00006 2.05479 A16 1.84811 0.00000 0.00000 -0.00001 -0.00001 1.84810 A17 1.88007 0.00001 0.00000 -0.00001 -0.00001 1.88006 A18 1.90555 0.00001 0.00000 0.00003 0.00003 1.90558 A19 1.92509 0.00000 0.00000 -0.00004 -0.00004 1.92505 A20 1.89000 0.00000 0.00000 -0.00002 -0.00002 1.88998 A21 2.02455 -0.00001 0.00000 0.00002 0.00002 2.02458 A22 1.85183 0.00000 0.00000 0.00001 0.00001 1.85185 A23 1.86854 0.00000 0.00000 0.00001 0.00001 1.86855 A24 1.89622 0.00000 0.00000 0.00002 0.00002 1.89624 A25 1.94795 0.00000 0.00000 0.00012 0.00012 1.94807 A26 1.96692 0.00000 0.00000 -0.00003 -0.00003 1.96689 A27 1.88067 0.00001 0.00000 0.00002 0.00002 1.88069 A28 1.92407 0.00000 0.00000 0.00006 0.00006 1.92413 A29 1.86928 -0.00001 0.00000 -0.00007 -0.00007 1.86921 A30 1.87004 -0.00001 0.00000 -0.00010 -0.00010 1.86994 A31 1.93098 0.00000 0.00000 0.00000 0.00000 1.93098 A32 1.93806 0.00000 0.00000 0.00001 0.00001 1.93807 A33 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A34 1.89716 0.00000 0.00000 -0.00003 -0.00003 1.89713 A35 1.89604 0.00000 0.00000 0.00001 0.00001 1.89605 A36 1.88152 0.00000 0.00000 0.00002 0.00002 1.88153 A37 1.90121 -0.00001 0.00000 -0.00007 -0.00007 1.90113 A38 1.95293 0.00003 0.00000 0.00005 0.00005 1.95298 D1 0.98036 0.00000 0.00000 0.00003 0.00003 0.98039 D2 3.13707 0.00000 0.00000 0.00012 0.00012 3.13719 D3 -1.13618 0.00000 0.00000 0.00006 0.00006 -1.13612 D4 -1.11353 0.00000 0.00000 0.00005 0.00005 -1.11348 D5 1.04318 0.00000 0.00000 0.00013 0.00013 1.04331 D6 3.05311 0.00000 0.00000 0.00008 0.00008 3.05319 D7 3.06845 0.00000 0.00000 0.00004 0.00004 3.06849 D8 -1.05803 0.00000 0.00000 0.00013 0.00013 -1.05790 D9 0.95191 0.00000 0.00000 0.00007 0.00007 0.95198 D10 0.90732 0.00000 0.00000 -0.00002 -0.00002 0.90730 D11 -1.08142 0.00000 0.00000 -0.00004 -0.00004 -1.08145 D12 3.03654 0.00000 0.00000 -0.00005 -0.00005 3.03649 D13 -1.22913 0.00000 0.00000 -0.00011 -0.00011 -1.22925 D14 3.06531 -0.00001 0.00000 -0.00013 -0.00013 3.06518 D15 0.90009 0.00000 0.00000 -0.00014 -0.00014 0.89994 D16 3.00645 0.00000 0.00000 -0.00003 -0.00003 3.00642 D17 1.01771 0.00000 0.00000 -0.00004 -0.00004 1.01767 D18 -1.14752 0.00000 0.00000 -0.00006 -0.00006 -1.14757 D19 -1.15284 0.00000 0.00000 0.00019 0.00019 -1.15266 D20 3.02208 0.00000 0.00000 0.00022 0.00022 3.02231 D21 0.94141 0.00000 0.00000 0.00020 0.00020 0.94161 D22 0.97142 0.00000 0.00000 0.00029 0.00029 0.97170 D23 -1.13684 0.00001 0.00000 0.00032 0.00032 -1.13652 D24 3.06567 0.00000 0.00000 0.00030 0.00030 3.06597 D25 3.07682 0.00000 0.00000 0.00021 0.00021 3.07703 D26 0.96856 0.00000 0.00000 0.00025 0.00025 0.96881 D27 -1.11211 0.00000 0.00000 0.00023 0.00023 -1.11189 D28 1.09489 0.00000 0.00000 -0.00005 -0.00005 1.09484 D29 -1.00210 0.00000 0.00000 -0.00007 -0.00007 -1.00218 D30 -3.12275 0.00000 0.00000 -0.00004 -0.00004 -3.12279 D31 -1.05942 0.00000 0.00000 -0.00007 -0.00007 -1.05950 D32 -3.07882 0.00000 0.00000 -0.00005 -0.00005 -3.07888 D33 1.06810 0.00000 0.00000 -0.00008 -0.00008 1.06802 D34 1.07043 0.00000 0.00000 -0.00008 -0.00008 1.07035 D35 -0.94897 0.00000 0.00000 -0.00006 -0.00006 -0.94903 D36 -3.08524 0.00000 0.00000 -0.00009 -0.00009 -3.08533 D37 3.06965 0.00000 0.00000 -0.00008 -0.00008 3.06957 D38 1.05025 0.00000 0.00000 -0.00006 -0.00006 1.05019 D39 -1.08602 0.00000 0.00000 -0.00009 -0.00009 -1.08611 D40 3.06881 0.00000 0.00000 -0.00005 -0.00005 3.06876 D41 -1.03825 0.00000 0.00000 0.00009 0.00009 -1.03816 D42 1.02119 0.00000 0.00000 -0.00004 -0.00004 1.02116 D43 -1.05713 0.00000 0.00000 -0.00009 -0.00009 -1.05721 D44 1.11900 0.00000 0.00000 0.00006 0.00006 1.11905 D45 -3.10474 0.00000 0.00000 -0.00007 -0.00007 -3.10481 D46 0.93583 0.00000 0.00000 -0.00006 -0.00006 0.93577 D47 3.11195 0.00000 0.00000 0.00009 0.00009 3.11204 D48 -1.11179 0.00000 0.00000 -0.00004 -0.00004 -1.11183 D49 -3.09828 0.00000 0.00000 -0.00268 -0.00268 -3.10096 D50 1.08692 -0.00001 0.00000 -0.00278 -0.00278 1.08414 D51 -0.97740 0.00000 0.00000 -0.00276 -0.00276 -0.98016 Item Value Threshold Converged? 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