Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496729/Gau-13683.inp" -scrdir="/scratch/9496729/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13700. 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-r016-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; ---- M016 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.98899 -0.12552 -1.72879 6 -3.06511 -0.02407 -0.63853 1 -3.54851 0.93606 -0.42948 1 -3.70973 -0.82416 -0.26208 6 -1.67977 -0.10704 0.01984 6 -0.75166 0.9703 -0.59098 1 -1.25032 1.94265 -0.49002 1 -0.67891 0.78067 -1.67199 6 0.6666 1.10854 -0.0082 1 0.62162 1.33386 1.06295 1 1.1434 1.97409 -0.4845 6 1.56414 -0.10075 -0.23364 1 1.29019 -0.96962 0.36462 1 1.61641 -0.39173 -1.28769 6 -1.80251 0.02156 1.54062 1 -2.14934 1.02203 1.81921 1 -0.84312 -0.1627 2.03102 1 -2.51728 -0.71403 1.92051 8 -1.12471 -1.42406 -0.20101 1 -1.23445 -1.65972 -1.13243 8 2.91743 0.30598 0.1633 8 3.78965 -0.67606 0.00696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5361 estimate D2E/DX2 ! ! R5 R(5,6) 1.5476 estimate D2E/DX2 ! ! R6 R(5,15) 1.5311 estimate D2E/DX2 ! ! R7 R(5,19) 1.4462 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.0999 estimate D2E/DX2 ! ! R10 R(6,9) 1.5395 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5227 estimate D2E/DX2 ! ! R14 R(12,13) 1.0899 estimate D2E/DX2 ! ! R15 R(12,14) 1.0947 estimate D2E/DX2 ! ! R16 R(12,21) 1.4678 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0938 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3227 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5336 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3605 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9895 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.382 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3242 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1419 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5174 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4183 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.262 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4339 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.0912 estimate D2E/DX2 ! ! A12 A(15,5,19) 105.0068 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.9374 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.9109 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.7463 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.8563 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.7112 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0617 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.5342 estimate D2E/DX2 ! ! A20 A(6,9,11) 107.8718 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.5595 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.2653 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4079 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.8269 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.8083 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4432 estimate D2E/DX2 ! ! A27 A(9,12,21) 106.4597 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.1855 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.7104 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.859 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7845 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1668 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9303 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.535 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6112 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7209 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9941 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7324 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.2459 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.4228 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.4137 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.5002 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.8311 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.8403 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.2509 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.4179 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.5913 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 54.4687 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -59.5124 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 176.5818 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.6783 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 177.3406 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.4348 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 174.623 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.6419 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.2639 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.4712 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.7598 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.5772 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.1697 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.5993 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.218 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.8685 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.0996 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.0831 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 46.9466 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -73.362 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 165.3897 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -58.694 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -174.4813 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 65.4517 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 63.5347 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -52.2526 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -172.3196 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 177.979 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 62.1917 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -57.8753 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -71.5664 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 53.2452 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 169.9394 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 53.1761 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 177.9877 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -65.3181 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 168.3416 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -66.8468 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 49.8474 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -179.953 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 57.6204 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -59.5889 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 -2.988993 -0.125523 -1.728786 2 6 0 -3.065111 -0.024074 -0.638528 3 1 0 -3.548507 0.936060 -0.429480 4 1 0 -3.709726 -0.824156 -0.262078 5 6 0 -1.679769 -0.107042 0.019836 6 6 0 -0.751655 0.970304 -0.590981 7 1 0 -1.250317 1.942649 -0.490018 8 1 0 -0.678913 0.780674 -1.671987 9 6 0 0.666601 1.108536 -0.008203 10 1 0 0.621623 1.333861 1.062949 11 1 0 1.143396 1.974091 -0.484498 12 6 0 1.564137 -0.100751 -0.233638 13 1 0 1.290191 -0.969619 0.364624 14 1 0 1.616407 -0.391725 -1.287693 15 6 0 -1.802511 0.021556 1.540621 16 1 0 -2.149342 1.022033 1.819211 17 1 0 -0.843120 -0.162695 2.031023 18 1 0 -2.517281 -0.714031 1.920508 19 8 0 -1.124714 -1.424057 -0.201008 20 1 0 -1.234447 -1.659717 -1.132429 21 8 0 2.917429 0.305982 0.163301 22 8 0 3.789645 -0.676060 0.006959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097610 0.000000 3 H 1.768675 1.095094 0.000000 4 H 1.777295 1.094246 1.775493 0.000000 5 C 2.184511 1.536066 2.186808 2.171279 0.000000 6 C 2.738817 2.518557 2.801720 3.475406 1.547633 7 H 2.972352 2.680211 2.509694 3.708889 2.155368 8 H 2.482114 2.722058 3.130901 3.707985 2.156854 9 C 4.224533 3.950416 4.239618 4.790823 2.642701 10 H 4.791673 4.281474 4.446974 5.017302 2.908727 11 H 4.799299 4.661322 4.805673 5.606465 3.543406 12 C 4.792398 4.647553 5.220389 5.323322 3.253800 13 H 4.838004 4.568263 5.260724 5.041139 3.111845 14 H 4.634127 4.740590 5.401470 5.441192 3.557450 15 C 3.481148 2.518915 2.786775 2.757249 1.531140 16 H 3.822327 2.823730 2.649842 3.189824 2.175560 17 H 4.329240 3.476056 3.818436 3.730050 2.178980 18 H 3.726419 2.706441 3.051011 2.489525 2.163889 19 O 2.737852 2.432389 3.390741 2.654411 1.446163 20 H 2.405790 2.504116 3.547826 2.753666 1.984144 21 O 6.217074 6.045052 6.523551 6.736271 4.617943 22 O 7.018963 6.915882 7.525815 7.505656 5.498949 6 7 8 9 10 6 C 0.000000 7 H 1.097412 0.000000 8 H 1.099920 1.753208 0.000000 9 C 1.539542 2.145336 2.164735 0.000000 10 H 2.180264 2.507287 3.078520 1.095519 0.000000 11 H 2.147125 2.393926 2.480964 1.096985 1.754062 12 C 2.576382 3.487458 2.806605 1.522750 2.151182 13 H 2.974158 3.958017 3.329967 2.201498 2.498132 14 H 2.819264 3.782022 2.605896 2.188609 3.081032 15 C 2.558935 2.849388 3.487059 3.110771 2.797631 16 H 2.786616 2.643543 3.795903 3.358044 2.889189 17 H 2.857789 3.309672 3.824813 2.837909 2.307015 18 H 3.501713 3.804442 4.303459 4.144729 3.844735 19 O 2.454428 3.381422 2.687630 3.108056 3.500485 20 H 2.728235 3.659233 2.560322 3.541340 4.150445 21 O 3.804266 4.524998 4.065377 2.395774 2.671447 22 O 4.867387 5.701389 4.990886 3.597001 3.897597 11 12 13 14 15 11 H 0.000000 12 C 2.131883 0.000000 13 H 3.067244 1.089906 0.000000 14 H 2.542823 1.094728 1.780598 0.000000 15 C 4.073312 3.807528 3.454013 4.456362 0.000000 16 H 4.129844 4.389164 4.232362 5.082561 1.094924 17 H 3.852265 3.305664 2.824717 4.137101 1.093103 18 H 5.139125 4.655581 4.121037 5.242500 1.093754 19 O 4.095375 2.997019 2.521551 3.124154 2.362727 20 H 4.390730 3.327202 3.015162 3.123984 3.208516 21 O 2.519806 1.467785 2.077400 2.069985 4.925012 22 O 3.777230 2.311223 2.541923 2.545571 5.840462 16 17 18 19 20 16 H 0.000000 17 H 1.776136 0.000000 18 H 1.777515 1.766069 0.000000 19 O 3.333842 2.579204 2.635187 0.000000 20 H 4.091576 3.521596 3.443895 0.967017 0.000000 21 O 5.378377 4.224899 5.802092 4.411879 4.772941 22 O 6.437340 5.081623 6.590935 4.975306 5.244739 21 22 21 O 0.000000 22 O 1.322728 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 -2.988993 -0.125523 -1.728786 2 6 0 -3.065111 -0.024074 -0.638528 3 1 0 -3.548507 0.936060 -0.429480 4 1 0 -3.709726 -0.824156 -0.262078 5 6 0 -1.679769 -0.107042 0.019836 6 6 0 -0.751655 0.970304 -0.590981 7 1 0 -1.250317 1.942649 -0.490018 8 1 0 -0.678913 0.780674 -1.671987 9 6 0 0.666601 1.108536 -0.008203 10 1 0 0.621623 1.333861 1.062949 11 1 0 1.143396 1.974091 -0.484498 12 6 0 1.564137 -0.100751 -0.233638 13 1 0 1.290191 -0.969619 0.364624 14 1 0 1.616407 -0.391725 -1.287693 15 6 0 -1.802511 0.021556 1.540621 16 1 0 -2.149342 1.022033 1.819211 17 1 0 -0.843120 -0.162695 2.031023 18 1 0 -2.517281 -0.714031 1.920508 19 8 0 -1.124714 -1.424057 -0.201008 20 1 0 -1.234447 -1.659717 -1.132429 21 8 0 2.917429 0.305982 0.163301 22 8 0 3.789645 -0.676060 0.006959 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4617780 0.6924317 0.6709307 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 483.3362354570 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 = 483.3213458613 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-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) = -462.043574084 A.U. after 19 cycles NFock= 19 Conv=0.28D-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 -- -19.36492 -19.31651 -19.26112 -10.36126 -10.34491 Alpha occ. eigenvalues -- -10.30245 -10.30189 -10.28955 -10.28351 -1.28419 Alpha occ. eigenvalues -- -1.13191 -0.98088 -0.91340 -0.86231 -0.80250 Alpha occ. eigenvalues -- -0.77899 -0.71580 -0.67137 -0.61132 -0.60644 Alpha occ. eigenvalues -- -0.58304 -0.57193 -0.56220 -0.54619 -0.51710 Alpha occ. eigenvalues -- -0.50607 -0.49693 -0.47711 -0.46279 -0.46065 Alpha occ. eigenvalues -- -0.44989 -0.44155 -0.43415 -0.41231 -0.36934 Alpha occ. eigenvalues -- -0.36251 -0.36035 Alpha virt. eigenvalues -- 0.02301 0.03351 0.03509 0.04046 0.05278 Alpha virt. eigenvalues -- 0.05295 0.05491 0.05785 0.06036 0.07593 Alpha virt. eigenvalues -- 0.07939 0.07986 0.08605 0.09698 0.10614 Alpha virt. eigenvalues -- 0.10854 0.11138 0.11512 0.12018 0.12407 Alpha virt. eigenvalues -- 0.12727 0.13152 0.13463 0.14040 0.14360 Alpha virt. eigenvalues -- 0.14533 0.14907 0.15427 0.15645 0.16578 Alpha virt. eigenvalues -- 0.16908 0.17244 0.18070 0.18303 0.18766 Alpha virt. eigenvalues -- 0.19234 0.19597 0.20667 0.20838 0.21270 Alpha virt. eigenvalues -- 0.21788 0.22306 0.22792 0.23272 0.23793 Alpha virt. eigenvalues -- 0.24163 0.24269 0.24848 0.25660 0.25937 Alpha virt. eigenvalues -- 0.26247 0.26547 0.27422 0.27719 0.28316 Alpha virt. eigenvalues -- 0.28422 0.28732 0.29246 0.30116 0.30571 Alpha virt. eigenvalues -- 0.30756 0.31537 0.31826 0.32482 0.33145 Alpha virt. eigenvalues -- 0.33824 0.34209 0.34440 0.34875 0.35330 Alpha virt. eigenvalues -- 0.36237 0.36413 0.36499 0.36985 0.37509 Alpha virt. eigenvalues -- 0.37762 0.38139 0.38719 0.38991 0.39198 Alpha virt. eigenvalues -- 0.39873 0.40377 0.41102 0.41215 0.41329 Alpha virt. eigenvalues -- 0.41555 0.42754 0.42873 0.43276 0.43424 Alpha virt. eigenvalues -- 0.45010 0.45193 0.45401 0.45631 0.46107 Alpha virt. eigenvalues -- 0.46436 0.46691 0.46975 0.47580 0.48220 Alpha virt. eigenvalues -- 0.48621 0.49641 0.50086 0.50443 0.51042 Alpha virt. eigenvalues -- 0.51722 0.52527 0.52799 0.53195 0.53575 Alpha virt. eigenvalues -- 0.54400 0.54648 0.55036 0.55219 0.55624 Alpha virt. eigenvalues -- 0.56560 0.57243 0.57696 0.58150 0.58442 Alpha virt. eigenvalues -- 0.59252 0.59647 0.60445 0.61064 0.61158 Alpha virt. eigenvalues -- 0.61550 0.62929 0.63115 0.63321 0.64100 Alpha virt. eigenvalues -- 0.64748 0.64999 0.65745 0.66577 0.67747 Alpha virt. eigenvalues -- 0.68772 0.69141 0.69491 0.70411 0.70841 Alpha virt. eigenvalues -- 0.71355 0.72865 0.73442 0.73808 0.74654 Alpha virt. eigenvalues -- 0.75325 0.75639 0.76495 0.76579 0.76881 Alpha virt. eigenvalues -- 0.78419 0.79141 0.79539 0.80112 0.80463 Alpha virt. eigenvalues -- 0.80749 0.81523 0.82525 0.82791 0.83150 Alpha virt. eigenvalues -- 0.83758 0.84026 0.85217 0.85406 0.85557 Alpha virt. eigenvalues -- 0.86034 0.87696 0.87812 0.88124 0.88725 Alpha virt. eigenvalues -- 0.88929 0.89386 0.90254 0.90652 0.91258 Alpha virt. eigenvalues -- 0.91565 0.92064 0.93278 0.93762 0.94387 Alpha virt. eigenvalues -- 0.94515 0.94827 0.95973 0.96163 0.97518 Alpha virt. eigenvalues -- 0.97652 0.98215 0.98596 0.99604 1.00665 Alpha virt. eigenvalues -- 1.00856 1.01568 1.02168 1.03007 1.03481 Alpha virt. eigenvalues -- 1.04245 1.05119 1.05501 1.05865 1.06628 Alpha virt. eigenvalues -- 1.06878 1.08076 1.08794 1.09949 1.10453 Alpha virt. eigenvalues -- 1.10776 1.11300 1.11824 1.12414 1.12693 Alpha virt. eigenvalues -- 1.13451 1.14747 1.14814 1.15446 1.16401 Alpha virt. eigenvalues -- 1.16411 1.17988 1.19097 1.19986 1.20669 Alpha virt. eigenvalues -- 1.21357 1.22064 1.22368 1.23204 1.24139 Alpha virt. eigenvalues -- 1.25010 1.25466 1.25680 1.26472 1.27523 Alpha virt. eigenvalues -- 1.27819 1.28815 1.28947 1.29494 1.29944 Alpha virt. eigenvalues -- 1.31529 1.32342 1.33154 1.33624 1.34595 Alpha virt. eigenvalues -- 1.35537 1.36311 1.37308 1.37964 1.39126 Alpha virt. eigenvalues -- 1.39682 1.40941 1.41618 1.42324 1.42690 Alpha virt. eigenvalues -- 1.43422 1.43819 1.44288 1.44583 1.45375 Alpha virt. eigenvalues -- 1.45934 1.47088 1.47140 1.48502 1.49387 Alpha virt. eigenvalues -- 1.49938 1.50264 1.51477 1.52622 1.53370 Alpha virt. eigenvalues -- 1.54340 1.55281 1.55852 1.56126 1.56562 Alpha virt. eigenvalues -- 1.57235 1.58289 1.58844 1.59271 1.59757 Alpha virt. eigenvalues -- 1.60549 1.60861 1.61529 1.61712 1.62618 Alpha virt. eigenvalues -- 1.63177 1.64032 1.64749 1.65017 1.66168 Alpha virt. eigenvalues -- 1.66616 1.67060 1.67669 1.68848 1.69208 Alpha virt. eigenvalues -- 1.69329 1.70307 1.71424 1.71585 1.71763 Alpha virt. eigenvalues -- 1.73143 1.73784 1.74056 1.74965 1.76130 Alpha virt. eigenvalues -- 1.77112 1.78042 1.78945 1.79522 1.79934 Alpha virt. eigenvalues -- 1.80144 1.80568 1.82498 1.83461 1.84120 Alpha virt. eigenvalues -- 1.85225 1.85580 1.86881 1.87209 1.87346 Alpha virt. eigenvalues -- 1.87815 1.89039 1.90817 1.90871 1.91838 Alpha virt. eigenvalues -- 1.92886 1.93525 1.93955 1.94827 1.96086 Alpha virt. eigenvalues -- 1.97298 1.97879 1.99365 2.00567 2.00971 Alpha virt. eigenvalues -- 2.01631 2.02170 2.02688 2.04600 2.04802 Alpha virt. eigenvalues -- 2.06036 2.06921 2.07637 2.08148 2.09461 Alpha virt. eigenvalues -- 2.10431 2.10639 2.11123 2.12597 2.13780 Alpha virt. eigenvalues -- 2.15067 2.16033 2.16235 2.16670 2.18417 Alpha virt. eigenvalues -- 2.19065 2.20131 2.20586 2.21632 2.22419 Alpha virt. eigenvalues -- 2.22848 2.23738 2.25515 2.26095 2.27188 Alpha virt. eigenvalues -- 2.28526 2.29372 2.29664 2.31085 2.31165 Alpha virt. eigenvalues -- 2.32519 2.33874 2.35945 2.36481 2.38097 Alpha virt. eigenvalues -- 2.39555 2.40733 2.41924 2.42974 2.44313 Alpha virt. eigenvalues -- 2.45440 2.46288 2.48621 2.49762 2.52340 Alpha virt. eigenvalues -- 2.53698 2.55464 2.57516 2.58524 2.61613 Alpha virt. eigenvalues -- 2.62350 2.63575 2.64545 2.66344 2.67433 Alpha virt. eigenvalues -- 2.69658 2.70685 2.73360 2.74977 2.78342 Alpha virt. eigenvalues -- 2.80088 2.82536 2.83381 2.85276 2.87789 Alpha virt. eigenvalues -- 2.90544 2.91476 2.93557 2.95389 2.98490 Alpha virt. eigenvalues -- 3.00915 3.02543 3.03823 3.04570 3.07004 Alpha virt. eigenvalues -- 3.09671 3.10365 3.12976 3.17158 3.17694 Alpha virt. eigenvalues -- 3.20381 3.22588 3.23952 3.25977 3.27804 Alpha virt. eigenvalues -- 3.30129 3.30909 3.31759 3.33535 3.34269 Alpha virt. eigenvalues -- 3.35773 3.36521 3.37200 3.38489 3.40024 Alpha virt. eigenvalues -- 3.43132 3.43810 3.44438 3.45855 3.47242 Alpha virt. eigenvalues -- 3.48357 3.49546 3.51353 3.52395 3.53279 Alpha virt. eigenvalues -- 3.55474 3.55770 3.56593 3.57222 3.57606 Alpha virt. eigenvalues -- 3.59818 3.60306 3.61145 3.61594 3.62847 Alpha virt. eigenvalues -- 3.63871 3.65676 3.66231 3.67564 3.68575 Alpha virt. eigenvalues -- 3.69718 3.71335 3.71622 3.73538 3.73805 Alpha virt. eigenvalues -- 3.74548 3.76078 3.76834 3.78233 3.78859 Alpha virt. eigenvalues -- 3.79617 3.81095 3.81911 3.83144 3.83665 Alpha virt. eigenvalues -- 3.84781 3.85903 3.87688 3.89003 3.90769 Alpha virt. eigenvalues -- 3.91146 3.91958 3.93701 3.94753 3.95365 Alpha virt. eigenvalues -- 3.97093 3.98168 3.98484 3.98855 3.99919 Alpha virt. eigenvalues -- 4.01597 4.03100 4.04118 4.05607 4.06122 Alpha virt. eigenvalues -- 4.08071 4.08580 4.09845 4.11799 4.12138 Alpha virt. eigenvalues -- 4.13584 4.14134 4.15242 4.16220 4.17789 Alpha virt. eigenvalues -- 4.18639 4.21930 4.22588 4.22695 4.24548 Alpha virt. eigenvalues -- 4.26333 4.29409 4.30398 4.31016 4.32908 Alpha virt. eigenvalues -- 4.34703 4.35340 4.36653 4.38937 4.39630 Alpha virt. eigenvalues -- 4.41054 4.41832 4.42671 4.44276 4.46365 Alpha virt. eigenvalues -- 4.46967 4.47926 4.49592 4.52068 4.53035 Alpha virt. eigenvalues -- 4.53936 4.54602 4.55313 4.55951 4.58640 Alpha virt. eigenvalues -- 4.59758 4.62300 4.63048 4.64289 4.66096 Alpha virt. eigenvalues -- 4.66771 4.67237 4.70215 4.71205 4.72583 Alpha virt. eigenvalues -- 4.73411 4.75158 4.75417 4.77372 4.78204 Alpha virt. eigenvalues -- 4.81084 4.82303 4.83435 4.83974 4.86088 Alpha virt. eigenvalues -- 4.87574 4.88381 4.89945 4.91815 4.93996 Alpha virt. eigenvalues -- 4.94352 4.94749 4.97683 4.99405 5.00319 Alpha virt. eigenvalues -- 5.03322 5.03851 5.05654 5.07146 5.07856 Alpha virt. eigenvalues -- 5.08969 5.09656 5.11995 5.13138 5.14693 Alpha virt. eigenvalues -- 5.15997 5.18775 5.18998 5.20556 5.21522 Alpha virt. eigenvalues -- 5.22998 5.23577 5.24552 5.24724 5.27166 Alpha virt. eigenvalues -- 5.29724 5.31643 5.33634 5.35453 5.35554 Alpha virt. eigenvalues -- 5.36981 5.38089 5.40395 5.41874 5.43414 Alpha virt. eigenvalues -- 5.43991 5.46962 5.49643 5.50433 5.52065 Alpha virt. eigenvalues -- 5.53071 5.57382 5.59664 5.61094 5.62715 Alpha virt. eigenvalues -- 5.63471 5.64763 5.67031 5.74013 5.77828 Alpha virt. eigenvalues -- 5.78892 5.81015 5.85041 5.86468 5.87020 Alpha virt. eigenvalues -- 5.87794 5.91692 5.93331 5.94479 5.96141 Alpha virt. eigenvalues -- 5.97976 5.99083 6.01487 6.03501 6.07139 Alpha virt. eigenvalues -- 6.11313 6.13037 6.18689 6.20245 6.25306 Alpha virt. eigenvalues -- 6.26433 6.31583 6.37643 6.39566 6.45296 Alpha virt. eigenvalues -- 6.48471 6.50383 6.56450 6.57350 6.59404 Alpha virt. eigenvalues -- 6.60115 6.63183 6.65661 6.66542 6.70536 Alpha virt. eigenvalues -- 6.71664 6.72713 6.75363 6.76764 6.77051 Alpha virt. eigenvalues -- 6.85649 6.87428 6.90991 6.92109 7.02532 Alpha virt. eigenvalues -- 7.03049 7.11550 7.14445 7.16773 7.20754 Alpha virt. eigenvalues -- 7.24157 7.25425 7.30996 7.38793 7.42391 Alpha virt. eigenvalues -- 7.52288 7.66217 7.77403 7.92000 7.94542 Alpha virt. eigenvalues -- 8.24907 8.33705 12.99161 14.19376 16.61524 Alpha virt. eigenvalues -- 17.18427 17.29023 17.49769 18.00466 18.37289 Alpha virt. eigenvalues -- 19.19321 Beta occ. eigenvalues -- -19.35616 -19.29956 -19.26112 -10.36126 -10.34525 Beta occ. eigenvalues -- -10.30246 -10.30191 -10.28955 -10.28351 -1.25557 Beta occ. eigenvalues -- -1.13190 -0.95324 -0.90931 -0.85543 -0.80246 Beta occ. eigenvalues -- -0.77130 -0.71358 -0.67118 -0.59724 -0.59220 Beta occ. eigenvalues -- -0.57606 -0.56542 -0.54748 -0.54070 -0.50659 Beta occ. eigenvalues -- -0.50164 -0.47985 -0.47315 -0.46039 -0.45854 Beta occ. eigenvalues -- -0.44250 -0.43671 -0.42491 -0.41211 -0.36723 Beta occ. eigenvalues -- -0.34351 Beta virt. eigenvalues -- -0.02778 0.02307 0.03355 0.03518 0.04067 Beta virt. eigenvalues -- 0.05285 0.05298 0.05498 0.05855 0.06107 Beta virt. eigenvalues -- 0.07596 0.08051 0.08085 0.08682 0.09709 Beta virt. eigenvalues -- 0.10608 0.10871 0.11158 0.11525 0.12031 Beta virt. eigenvalues -- 0.12463 0.12767 0.13251 0.13476 0.14064 Beta virt. eigenvalues -- 0.14371 0.14611 0.14970 0.15456 0.15700 Beta virt. eigenvalues -- 0.16677 0.16996 0.17453 0.18133 0.18450 Beta virt. eigenvalues -- 0.18916 0.19277 0.19609 0.20677 0.20870 Beta virt. eigenvalues -- 0.21804 0.21908 0.22392 0.22841 0.23304 Beta virt. eigenvalues -- 0.23820 0.24194 0.24707 0.24959 0.25695 Beta virt. eigenvalues -- 0.26192 0.26430 0.26832 0.27487 0.27740 Beta virt. eigenvalues -- 0.28328 0.28461 0.28758 0.29278 0.30320 Beta virt. eigenvalues -- 0.30591 0.30792 0.31548 0.31832 0.32537 Beta virt. eigenvalues -- 0.33177 0.33851 0.34218 0.34455 0.34926 Beta virt. eigenvalues -- 0.35368 0.36260 0.36450 0.36527 0.37020 Beta virt. eigenvalues -- 0.37532 0.37786 0.38172 0.38733 0.39017 Beta virt. eigenvalues -- 0.39253 0.39893 0.40385 0.41111 0.41232 Beta virt. eigenvalues -- 0.41357 0.41590 0.42792 0.42917 0.43298 Beta virt. eigenvalues -- 0.43435 0.45048 0.45223 0.45453 0.45673 Beta virt. eigenvalues -- 0.46128 0.46446 0.46690 0.46994 0.47580 Beta virt. eigenvalues -- 0.48247 0.48626 0.49669 0.50099 0.50458 Beta virt. eigenvalues -- 0.51039 0.51760 0.52555 0.52822 0.53202 Beta virt. eigenvalues -- 0.53589 0.54409 0.54657 0.55067 0.55236 Beta virt. eigenvalues -- 0.55620 0.56579 0.57305 0.57710 0.58179 Beta virt. eigenvalues -- 0.58473 0.59274 0.59729 0.60474 0.61154 Beta virt. eigenvalues -- 0.61216 0.61573 0.62955 0.63139 0.63351 Beta virt. eigenvalues -- 0.64133 0.64805 0.65023 0.65829 0.66656 Beta virt. eigenvalues -- 0.67825 0.68814 0.69173 0.69653 0.70529 Beta virt. eigenvalues -- 0.70911 0.71427 0.72893 0.73636 0.73873 Beta virt. eigenvalues -- 0.74693 0.75445 0.75706 0.76527 0.76717 Beta virt. eigenvalues -- 0.76919 0.78494 0.79206 0.79625 0.80384 Beta virt. eigenvalues -- 0.80690 0.80866 0.81785 0.82597 0.82852 Beta virt. eigenvalues -- 0.83233 0.83796 0.84136 0.85271 0.85504 Beta virt. eigenvalues -- 0.85652 0.86086 0.87713 0.87862 0.88187 Beta virt. eigenvalues -- 0.88770 0.88989 0.89485 0.90273 0.90680 Beta virt. eigenvalues -- 0.91316 0.91605 0.92100 0.93309 0.93774 Beta virt. eigenvalues -- 0.94444 0.94529 0.94883 0.96009 0.96205 Beta virt. eigenvalues -- 0.97573 0.97733 0.98258 0.98688 0.99624 Beta virt. eigenvalues -- 1.00731 1.00858 1.01607 1.02203 1.03111 Beta virt. eigenvalues -- 1.03527 1.04353 1.05172 1.05594 1.05920 Beta virt. eigenvalues -- 1.06709 1.06938 1.08219 1.08802 1.09971 Beta virt. eigenvalues -- 1.10468 1.10814 1.11376 1.11912 1.12488 Beta virt. eigenvalues -- 1.12843 1.13501 1.14759 1.15179 1.15515 Beta virt. eigenvalues -- 1.16423 1.16452 1.18047 1.19123 1.19995 Beta virt. eigenvalues -- 1.20834 1.21364 1.22121 1.22371 1.23362 Beta virt. eigenvalues -- 1.24180 1.25058 1.25523 1.25718 1.26505 Beta virt. eigenvalues -- 1.27583 1.27863 1.28863 1.28983 1.29577 Beta virt. eigenvalues -- 1.30023 1.31579 1.32532 1.33514 1.33654 Beta virt. eigenvalues -- 1.34627 1.35643 1.36339 1.37391 1.38001 Beta virt. eigenvalues -- 1.39143 1.39723 1.40948 1.41677 1.42449 Beta virt. eigenvalues -- 1.42759 1.43469 1.43898 1.44362 1.44725 Beta virt. eigenvalues -- 1.45418 1.46011 1.47173 1.47388 1.48547 Beta virt. eigenvalues -- 1.49476 1.49965 1.50286 1.51498 1.52776 Beta virt. eigenvalues -- 1.53439 1.54378 1.55308 1.55923 1.56202 Beta virt. eigenvalues -- 1.56597 1.57252 1.58314 1.58868 1.59295 Beta virt. eigenvalues -- 1.59777 1.60574 1.60931 1.61566 1.61833 Beta virt. eigenvalues -- 1.62679 1.63210 1.64055 1.64803 1.65075 Beta virt. eigenvalues -- 1.66204 1.66668 1.67136 1.67778 1.68900 Beta virt. eigenvalues -- 1.69245 1.69357 1.70378 1.71451 1.71607 Beta virt. eigenvalues -- 1.71835 1.73267 1.73861 1.74101 1.75057 Beta virt. eigenvalues -- 1.76164 1.77146 1.78075 1.78978 1.79573 Beta virt. eigenvalues -- 1.79974 1.80213 1.80598 1.82574 1.83478 Beta virt. eigenvalues -- 1.84142 1.85335 1.85637 1.86928 1.87237 Beta virt. eigenvalues -- 1.87391 1.87917 1.89101 1.90887 1.91056 Beta virt. eigenvalues -- 1.91908 1.92931 1.93727 1.94117 1.94949 Beta virt. eigenvalues -- 1.96173 1.97407 1.98157 1.99462 2.00627 Beta virt. eigenvalues -- 2.01163 2.01681 2.02294 2.02879 2.04890 Beta virt. eigenvalues -- 2.05120 2.06281 2.07362 2.07794 2.08316 Beta virt. eigenvalues -- 2.09919 2.10799 2.11028 2.11438 2.13072 Beta virt. eigenvalues -- 2.14711 2.15609 2.16201 2.16655 2.17103 Beta virt. eigenvalues -- 2.18875 2.19268 2.20507 2.20828 2.21767 Beta virt. eigenvalues -- 2.22559 2.23046 2.23873 2.25689 2.26676 Beta virt. eigenvalues -- 2.27623 2.28588 2.29624 2.29737 2.31311 Beta virt. eigenvalues -- 2.31408 2.32828 2.34043 2.36296 2.36754 Beta virt. eigenvalues -- 2.38295 2.39769 2.40985 2.42070 2.43088 Beta virt. eigenvalues -- 2.44643 2.45605 2.46394 2.48724 2.49945 Beta virt. eigenvalues -- 2.52440 2.53985 2.55647 2.57688 2.58681 Beta virt. eigenvalues -- 2.61838 2.62542 2.63619 2.64852 2.66628 Beta virt. eigenvalues -- 2.67595 2.69750 2.70955 2.73673 2.75387 Beta virt. eigenvalues -- 2.78724 2.80251 2.82733 2.83687 2.85606 Beta virt. eigenvalues -- 2.88011 2.90610 2.91542 2.93721 2.95452 Beta virt. eigenvalues -- 2.98793 3.01201 3.02694 3.04216 3.04842 Beta virt. eigenvalues -- 3.07164 3.09752 3.10513 3.13102 3.17441 Beta virt. eigenvalues -- 3.18310 3.21001 3.22825 3.24147 3.26386 Beta virt. eigenvalues -- 3.28221 3.30328 3.31137 3.31779 3.33633 Beta virt. eigenvalues -- 3.34290 3.35851 3.36545 3.37319 3.38601 Beta virt. eigenvalues -- 3.40074 3.43159 3.43907 3.44558 3.46049 Beta virt. eigenvalues -- 3.47299 3.48445 3.49589 3.51381 3.52416 Beta virt. eigenvalues -- 3.53331 3.55494 3.55802 3.56603 3.57268 Beta virt. eigenvalues -- 3.57671 3.59833 3.60329 3.61155 3.61650 Beta virt. eigenvalues -- 3.62869 3.63923 3.65684 3.66257 3.67612 Beta virt. eigenvalues -- 3.68630 3.69743 3.71440 3.71660 3.73577 Beta virt. eigenvalues -- 3.73898 3.74570 3.76108 3.76893 3.78282 Beta virt. eigenvalues -- 3.78910 3.79648 3.81107 3.81948 3.83170 Beta virt. eigenvalues -- 3.83751 3.84805 3.85958 3.87733 3.89033 Beta virt. eigenvalues -- 3.90855 3.91180 3.91981 3.93772 3.94776 Beta virt. eigenvalues -- 3.95380 3.97129 3.98183 3.98576 3.98891 Beta virt. eigenvalues -- 3.99954 4.01622 4.03216 4.04149 4.05650 Beta virt. eigenvalues -- 4.06215 4.08111 4.09000 4.10013 4.11860 Beta virt. eigenvalues -- 4.12523 4.13769 4.14423 4.15349 4.16241 Beta virt. eigenvalues -- 4.17920 4.18678 4.21953 4.22690 4.23257 Beta virt. eigenvalues -- 4.24767 4.26553 4.29783 4.30518 4.31204 Beta virt. eigenvalues -- 4.33014 4.35042 4.35724 4.36983 4.39551 Beta virt. eigenvalues -- 4.40655 4.41241 4.42095 4.42851 4.44486 Beta virt. eigenvalues -- 4.46452 4.47069 4.48612 4.49890 4.52342 Beta virt. eigenvalues -- 4.53295 4.54039 4.55378 4.55780 4.56090 Beta virt. eigenvalues -- 4.58750 4.59947 4.62556 4.63193 4.64352 Beta virt. eigenvalues -- 4.66176 4.67009 4.67318 4.70451 4.71275 Beta virt. eigenvalues -- 4.72737 4.73501 4.75417 4.75661 4.77431 Beta virt. eigenvalues -- 4.78267 4.81128 4.82374 4.83528 4.84038 Beta virt. eigenvalues -- 4.86125 4.87605 4.88414 4.90008 4.91895 Beta virt. eigenvalues -- 4.94051 4.94419 4.94760 4.97768 4.99506 Beta virt. eigenvalues -- 5.00363 5.03363 5.03904 5.05673 5.07199 Beta virt. eigenvalues -- 5.07903 5.08995 5.09717 5.12036 5.13198 Beta virt. eigenvalues -- 5.14710 5.16024 5.18820 5.19020 5.20668 Beta virt. eigenvalues -- 5.21596 5.23052 5.23648 5.24584 5.24767 Beta virt. eigenvalues -- 5.27198 5.29743 5.31672 5.33657 5.35476 Beta virt. eigenvalues -- 5.35601 5.37046 5.38112 5.40442 5.41882 Beta virt. eigenvalues -- 5.43458 5.44007 5.46997 5.49678 5.50463 Beta virt. eigenvalues -- 5.52174 5.53091 5.57389 5.59712 5.61269 Beta virt. eigenvalues -- 5.62738 5.63501 5.65213 5.67333 5.74134 Beta virt. eigenvalues -- 5.77931 5.78952 5.81296 5.85096 5.87034 Beta virt. eigenvalues -- 5.87514 5.87819 5.91890 5.93413 5.94900 Beta virt. eigenvalues -- 5.96965 5.98022 6.00277 6.02091 6.03591 Beta virt. eigenvalues -- 6.07254 6.11603 6.13534 6.22519 6.24281 Beta virt. eigenvalues -- 6.27033 6.27448 6.32215 6.38066 6.42228 Beta virt. eigenvalues -- 6.47268 6.49419 6.50604 6.57159 6.58675 Beta virt. eigenvalues -- 6.59652 6.61596 6.63412 6.66664 6.67567 Beta virt. eigenvalues -- 6.71166 6.71765 6.75377 6.76988 6.78551 Beta virt. eigenvalues -- 6.81636 6.86135 6.89288 6.94330 6.95277 Beta virt. eigenvalues -- 7.02547 7.03056 7.15096 7.16470 7.16873 Beta virt. eigenvalues -- 7.21639 7.25155 7.27486 7.32414 7.38921 Beta virt. eigenvalues -- 7.45451 7.52297 7.66301 7.78424 7.93159 Beta virt. eigenvalues -- 7.94551 8.25891 8.33710 13.02194 14.20783 Beta virt. eigenvalues -- 16.61532 17.18430 17.29026 17.49764 18.00464 Beta virt. eigenvalues -- 18.37273 19.19319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377235 0.452334 0.017746 -0.006231 -0.033620 -0.023432 2 C 0.452334 7.114556 0.491355 0.443545 -0.445125 -0.049981 3 H 0.017746 0.491355 0.353297 0.006606 -0.053780 -0.031760 4 H -0.006231 0.443545 0.006606 0.383492 -0.023181 0.007138 5 C -0.033620 -0.445125 -0.053780 -0.023181 5.730753 -0.088926 6 C -0.023432 -0.049981 -0.031760 0.007138 -0.088926 6.250560 7 H -0.011966 -0.026180 -0.010692 0.002168 -0.086532 0.462480 8 H -0.033787 -0.141496 -0.010231 -0.005700 -0.161760 0.424303 9 C 0.003858 0.008360 0.009834 -0.002429 0.132643 -0.145665 10 H 0.000468 -0.010792 -0.000862 -0.000687 0.016734 -0.021112 11 H 0.000606 0.013200 0.002127 0.000475 -0.006416 -0.163270 12 C 0.003707 0.009491 0.003078 0.000725 0.022112 0.004253 13 H -0.000110 0.006080 0.001225 0.000267 0.000541 -0.031781 14 H 0.000766 -0.002294 -0.000491 0.000151 0.009145 0.018539 15 C -0.000823 -0.204118 -0.025244 -0.048734 -0.622610 0.039650 16 H -0.003354 -0.046757 -0.006043 -0.003493 -0.074367 0.001469 17 H 0.000554 0.033883 0.004683 -0.003773 -0.052434 -0.067831 18 H 0.000833 -0.057762 -0.009413 -0.011971 -0.100738 0.021624 19 O 0.001658 -0.001232 -0.001602 -0.015199 -0.531001 0.040641 20 H 0.005755 -0.021661 -0.003129 0.005513 0.020216 0.057044 21 O -0.000096 0.001042 0.000023 0.000042 -0.005674 0.011921 22 O 0.000000 -0.000143 -0.000038 -0.000006 0.001648 0.006280 7 8 9 10 11 12 1 H -0.011966 -0.033787 0.003858 0.000468 0.000606 0.003707 2 C -0.026180 -0.141496 0.008360 -0.010792 0.013200 0.009491 3 H -0.010692 -0.010231 0.009834 -0.000862 0.002127 0.003078 4 H 0.002168 -0.005700 -0.002429 -0.000687 0.000475 0.000725 5 C -0.086532 -0.161760 0.132643 0.016734 -0.006416 0.022112 6 C 0.462480 0.424303 -0.145665 -0.021112 -0.163270 0.004253 7 H 0.642017 -0.006062 -0.176757 -0.021594 -0.056761 0.005692 8 H -0.006062 0.657431 -0.094440 -0.026909 -0.010092 -0.055040 9 C -0.176757 -0.094440 5.878268 0.387183 0.494148 -0.013016 10 H -0.021594 -0.026909 0.387183 0.662101 -0.102963 0.027975 11 H -0.056761 -0.010092 0.494148 -0.102963 0.719075 -0.128943 12 C 0.005692 -0.055040 -0.013016 0.027975 -0.128943 5.939254 13 H 0.001034 0.008307 0.013530 -0.104074 0.032505 0.195876 14 H -0.001541 -0.035509 -0.049413 0.067439 -0.049229 0.383836 15 C 0.011691 0.072344 -0.049417 0.006161 -0.008469 -0.053172 16 H 0.007295 0.010504 -0.008889 -0.002047 -0.001554 -0.001832 17 H -0.003606 0.001725 0.002271 -0.015658 0.003605 0.009897 18 H 0.000876 0.005057 -0.003398 0.007314 -0.001480 -0.002590 19 O 0.015240 0.036357 -0.007035 -0.009747 0.004484 -0.029094 20 H -0.001153 -0.003929 -0.005683 0.002725 -0.001313 0.014736 21 O 0.001669 0.002352 -0.064275 -0.009902 0.010030 0.000240 22 O 0.000412 0.001414 -0.018125 -0.002865 -0.003819 -0.120771 13 14 15 16 17 18 1 H -0.000110 0.000766 -0.000823 -0.003354 0.000554 0.000833 2 C 0.006080 -0.002294 -0.204118 -0.046757 0.033883 -0.057762 3 H 0.001225 -0.000491 -0.025244 -0.006043 0.004683 -0.009413 4 H 0.000267 0.000151 -0.048734 -0.003493 -0.003773 -0.011971 5 C 0.000541 0.009145 -0.622610 -0.074367 -0.052434 -0.100738 6 C -0.031781 0.018539 0.039650 0.001469 -0.067831 0.021624 7 H 0.001034 -0.001541 0.011691 0.007295 -0.003606 0.000876 8 H 0.008307 -0.035509 0.072344 0.010504 0.001725 0.005057 9 C 0.013530 -0.049413 -0.049417 -0.008889 0.002271 -0.003398 10 H -0.104074 0.067439 0.006161 -0.002047 -0.015658 0.007314 11 H 0.032505 -0.049229 -0.008469 -0.001554 0.003605 -0.001480 12 C 0.195876 0.383836 -0.053172 -0.001832 0.009897 -0.002590 13 H 0.810837 -0.294589 -0.017542 -0.001512 -0.008106 -0.004878 14 H -0.294589 0.700658 0.000339 0.000940 0.001174 0.000170 15 C -0.017542 0.000339 6.876124 0.440627 0.333728 0.573057 16 H -0.001512 0.000940 0.440627 0.350263 -0.005924 0.019213 17 H -0.008106 0.001174 0.333728 -0.005924 0.437154 -0.038474 18 H -0.004878 0.000170 0.573057 0.019213 -0.038474 0.452523 19 O 0.064589 -0.023809 0.062852 0.001284 0.055832 -0.023530 20 H -0.012455 0.008773 -0.014530 0.000876 -0.009540 0.006099 21 O 0.026538 0.023061 0.003848 -0.000490 -0.002460 -0.000060 22 O 0.036415 0.028155 -0.001158 -0.000092 0.000519 -0.000003 19 20 21 22 1 H 0.001658 0.005755 -0.000096 0.000000 2 C -0.001232 -0.021661 0.001042 -0.000143 3 H -0.001602 -0.003129 0.000023 -0.000038 4 H -0.015199 0.005513 0.000042 -0.000006 5 C -0.531001 0.020216 -0.005674 0.001648 6 C 0.040641 0.057044 0.011921 0.006280 7 H 0.015240 -0.001153 0.001669 0.000412 8 H 0.036357 -0.003929 0.002352 0.001414 9 C -0.007035 -0.005683 -0.064275 -0.018125 10 H -0.009747 0.002725 -0.009902 -0.002865 11 H 0.004484 -0.001313 0.010030 -0.003819 12 C -0.029094 0.014736 0.000240 -0.120771 13 H 0.064589 -0.012455 0.026538 0.036415 14 H -0.023809 0.008773 0.023061 0.028155 15 C 0.062852 -0.014530 0.003848 -0.001158 16 H 0.001284 0.000876 -0.000490 -0.000092 17 H 0.055832 -0.009540 -0.002460 0.000519 18 H -0.023530 0.006099 -0.000060 -0.000003 19 O 9.106052 0.079179 -0.000385 -0.000286 20 H 0.079179 0.770985 -0.000550 0.000392 21 O -0.000385 -0.000550 8.420608 -0.227683 22 O -0.000286 0.000392 -0.227683 8.678023 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000977 0.001996 0.000220 0.000523 0.001761 -0.001147 2 C 0.001996 0.002879 -0.000809 -0.002689 -0.005833 0.001246 3 H 0.000220 -0.000809 -0.000318 -0.000501 0.000727 0.000390 4 H 0.000523 -0.002689 -0.000501 0.000892 0.005047 -0.000850 5 C 0.001761 -0.005833 0.000727 0.005047 0.075005 -0.030423 6 C -0.001147 0.001246 0.000390 -0.000850 -0.030423 0.036945 7 H 0.000031 -0.001956 -0.000598 -0.000240 0.000218 0.002769 8 H -0.004267 0.002661 0.000656 -0.000115 -0.043122 0.013071 9 C 0.001369 -0.007536 -0.000755 0.000238 0.033801 -0.033839 10 H 0.000431 -0.001296 -0.000053 -0.000010 0.021892 -0.016928 11 H -0.000165 0.001277 0.000043 0.000066 -0.010794 0.022176 12 C -0.000177 0.003084 0.000275 -0.000058 -0.003662 -0.004076 13 H -0.000104 -0.001003 -0.000063 0.000108 -0.004908 0.006420 14 H 0.000075 0.000424 0.000079 -0.000093 0.008541 -0.011355 15 C -0.000875 0.004061 0.000372 -0.000720 -0.016260 0.006704 16 H -0.000236 0.001381 0.000304 -0.000131 -0.006257 -0.000514 17 H -0.000190 0.001149 0.000036 -0.000375 -0.012241 0.001520 18 H -0.000118 0.001836 0.000141 -0.000386 -0.005398 0.000844 19 O -0.000502 -0.001079 -0.000080 -0.000822 -0.008227 0.003968 20 H 0.000282 0.000528 -0.000014 0.000093 0.001962 -0.001103 21 O -0.000002 -0.000126 -0.000017 -0.000001 -0.001834 0.003301 22 O -0.000002 0.000009 0.000002 0.000007 -0.000245 -0.000256 7 8 9 10 11 12 1 H 0.000031 -0.004267 0.001369 0.000431 -0.000165 -0.000177 2 C -0.001956 0.002661 -0.007536 -0.001296 0.001277 0.003084 3 H -0.000598 0.000656 -0.000755 -0.000053 0.000043 0.000275 4 H -0.000240 -0.000115 0.000238 -0.000010 0.000066 -0.000058 5 C 0.000218 -0.043122 0.033801 0.021892 -0.010794 -0.003662 6 C 0.002769 0.013071 -0.033839 -0.016928 0.022176 -0.004076 7 H -0.005452 0.005021 -0.002012 -0.000193 -0.001122 0.000638 8 H 0.005021 0.051980 -0.026379 -0.017191 0.016011 -0.004509 9 C -0.002012 -0.026379 0.081151 0.032908 -0.030174 -0.018401 10 H -0.000193 -0.017191 0.032908 0.049493 -0.029338 -0.030084 11 H -0.001122 0.016011 -0.030174 -0.029338 0.032767 -0.005185 12 C 0.000638 -0.004509 -0.018401 -0.030084 -0.005185 0.024168 13 H -0.000444 0.003515 -0.026012 -0.001605 0.000270 0.024647 14 H 0.000521 -0.009956 0.003882 0.005618 -0.005654 -0.010210 15 C 0.001461 0.004125 -0.004327 -0.002581 0.002094 -0.001477 16 H 0.000864 0.000824 0.000654 -0.002940 0.000493 0.000744 17 H 0.000826 0.002727 -0.006753 -0.010229 0.002182 0.010761 18 H 0.000163 0.000226 -0.000712 -0.000538 0.000060 -0.000138 19 O -0.000037 0.004368 -0.004475 -0.000299 0.000305 0.004526 20 H -0.000041 -0.001214 0.000914 0.000249 -0.000076 -0.000944 21 O -0.000199 0.001322 0.022158 0.005291 0.006099 -0.016554 22 O 0.000076 -0.000306 -0.012153 -0.000722 -0.000269 -0.000152 13 14 15 16 17 18 1 H -0.000104 0.000075 -0.000875 -0.000236 -0.000190 -0.000118 2 C -0.001003 0.000424 0.004061 0.001381 0.001149 0.001836 3 H -0.000063 0.000079 0.000372 0.000304 0.000036 0.000141 4 H 0.000108 -0.000093 -0.000720 -0.000131 -0.000375 -0.000386 5 C -0.004908 0.008541 -0.016260 -0.006257 -0.012241 -0.005398 6 C 0.006420 -0.011355 0.006704 -0.000514 0.001520 0.000844 7 H -0.000444 0.000521 0.001461 0.000864 0.000826 0.000163 8 H 0.003515 -0.009956 0.004125 0.000824 0.002727 0.000226 9 C -0.026012 0.003882 -0.004327 0.000654 -0.006753 -0.000712 10 H -0.001605 0.005618 -0.002581 -0.002940 -0.010229 -0.000538 11 H 0.000270 -0.005654 0.002094 0.000493 0.002182 0.000060 12 C 0.024647 -0.010210 -0.001477 0.000744 0.010761 -0.000138 13 H 0.036037 -0.023356 0.000164 0.000048 0.000494 -0.000072 14 H -0.023356 0.058436 -0.000890 -0.000083 -0.000565 -0.000020 15 C 0.000164 -0.000890 0.005457 0.000452 -0.000403 0.001244 16 H 0.000048 -0.000083 0.000452 0.001019 0.002824 -0.000056 17 H 0.000494 -0.000565 -0.000403 0.002824 0.007779 0.001428 18 H -0.000072 -0.000020 0.001244 -0.000056 0.001428 0.000686 19 O -0.000712 0.000585 0.000906 0.000699 0.000999 0.000890 20 H -0.000342 0.000128 -0.000073 -0.000101 -0.000243 -0.000109 21 O -0.013976 -0.016469 0.000516 0.000069 -0.001571 0.000021 22 O 0.009646 0.011211 0.000148 0.000017 0.000637 0.000012 19 20 21 22 1 H -0.000502 0.000282 -0.000002 -0.000002 2 C -0.001079 0.000528 -0.000126 0.000009 3 H -0.000080 -0.000014 -0.000017 0.000002 4 H -0.000822 0.000093 -0.000001 0.000007 5 C -0.008227 0.001962 -0.001834 -0.000245 6 C 0.003968 -0.001103 0.003301 -0.000256 7 H -0.000037 -0.000041 -0.000199 0.000076 8 H 0.004368 -0.001214 0.001322 -0.000306 9 C -0.004475 0.000914 0.022158 -0.012153 10 H -0.000299 0.000249 0.005291 -0.000722 11 H 0.000305 -0.000076 0.006099 -0.000269 12 C 0.004526 -0.000944 -0.016554 -0.000152 13 H -0.000712 -0.000342 -0.013976 0.009646 14 H 0.000585 0.000128 -0.016469 0.011211 15 C 0.000906 -0.000073 0.000516 0.000148 16 H 0.000699 -0.000101 0.000069 0.000017 17 H 0.000999 -0.000243 -0.001571 0.000637 18 H 0.000890 -0.000109 0.000021 0.000012 19 O -0.000146 -0.000037 -0.000246 -0.000073 20 H -0.000037 -0.000014 0.000035 -0.000028 21 O -0.000246 0.000035 0.448658 -0.152057 22 O -0.000073 -0.000028 -0.152057 0.860996 Mulliken charges and spin densities: 1 2 1 H 0.247896 -0.000122 2 C -1.566307 0.000203 3 H 0.263312 0.000038 4 H 0.271281 -0.000018 5 C 2.352372 -0.000250 6 C -0.722143 -0.001139 7 H 0.252269 0.000291 8 H 0.365163 -0.000552 9 C -0.291551 0.003551 10 H 0.151110 0.001874 11 H 0.254053 0.001065 12 C -0.216415 -0.026784 13 H 0.277300 0.008753 14 H 0.213729 0.010848 15 C -1.374604 0.000097 16 H 0.323880 0.000073 17 H 0.322783 0.000792 18 H 0.167532 0.000003 19 O -0.825249 0.000511 20 H 0.101652 -0.000150 21 O -0.189797 0.284420 22 O -0.378267 0.716496 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.783818 0.000102 5 C 2.352372 -0.000250 6 C -0.104712 -0.001400 9 C 0.113612 0.006490 12 C 0.274614 -0.007183 15 C -0.560409 0.000965 19 O -0.723597 0.000361 21 O -0.189797 0.284420 22 O -0.378267 0.716496 Electronic spatial extent (au): = 1759.3284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1777 Y= 1.4106 Z= -1.3437 Tot= 4.6096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9315 YY= -57.2107 ZZ= -52.6388 XY= 0.6747 XZ= -0.0188 YZ= 1.8404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3379 YY= 2.3830 ZZ= 6.9548 XY= 0.6747 XZ= -0.0188 YZ= 1.8404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.9777 YYY= -1.5217 ZZZ= -4.4093 XYY= 4.0688 XXY= 3.7982 XXZ= -3.7641 XZZ= 5.7711 YZZ= -6.6734 YYZ= -3.9210 XYZ= -3.9776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1916.0090 YYYY= -282.7424 ZZZZ= -249.6943 XXXY= 26.8793 XXXZ= -13.2204 YYYX= -1.8001 YYYZ= 9.7536 ZZZX= 6.6457 ZZZY= 7.6290 XXYY= -329.7783 XXZZ= -315.4547 YYZZ= -83.3476 XXYZ= -0.3999 YYXZ= 4.0512 ZZXY= 5.8859 N-N= 4.833213458613D+02 E-N=-2.046531594885D+03 KE= 4.590187474866D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00146 0.00052 0.00049 2 C(13) -0.00005 -0.05801 -0.02070 -0.01935 3 H(1) 0.00000 0.00745 0.00266 0.00248 4 H(1) 0.00000 -0.00684 -0.00244 -0.00228 5 C(13) 0.00008 0.09150 0.03265 0.03052 6 C(13) -0.00069 -0.77139 -0.27525 -0.25731 7 H(1) -0.00005 -0.22492 -0.08026 -0.07502 8 H(1) 0.00008 0.34723 0.12390 0.11582 9 C(13) -0.00108 -1.20938 -0.43154 -0.40341 10 H(1) -0.00006 -0.24928 -0.08895 -0.08315 11 H(1) -0.00014 -0.60710 -0.21663 -0.20251 12 C(13) -0.01006 -11.31057 -4.03589 -3.77280 13 H(1) 0.00463 20.68670 7.38153 6.90034 14 H(1) 0.00474 21.16502 7.55221 7.05989 15 C(13) 0.00000 0.00127 0.00045 0.00042 16 H(1) 0.00000 0.00505 0.00180 0.00168 17 H(1) 0.00000 0.02182 0.00779 0.00728 18 H(1) 0.00000 -0.00224 -0.00080 -0.00075 19 O(17) 0.00024 -0.14488 -0.05170 -0.04833 20 H(1) 0.00001 0.02843 0.01015 0.00948 21 O(17) 0.03978 -24.11497 -8.60482 -8.04389 22 O(17) 0.03812 -23.10842 -8.24566 -7.70814 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000865 -0.000483 -0.000382 2 Atom 0.000982 -0.000499 -0.000484 3 Atom 0.000757 -0.000367 -0.000390 4 Atom 0.000773 -0.000386 -0.000387 5 Atom 0.002098 -0.000999 -0.001100 6 Atom 0.001588 -0.000713 -0.000875 7 Atom 0.001477 -0.000556 -0.000922 8 Atom 0.002135 -0.001216 -0.000919 9 Atom 0.006858 -0.003296 -0.003562 10 Atom 0.004653 -0.001588 -0.003066 11 Atom 0.002618 0.001444 -0.004062 12 Atom 0.017165 -0.007096 -0.010070 13 Atom 0.014932 -0.005305 -0.009627 14 Atom 0.008919 -0.007720 -0.001198 15 Atom 0.001629 -0.000914 -0.000714 16 Atom 0.001087 -0.000571 -0.000516 17 Atom 0.002078 -0.001375 -0.000703 18 Atom 0.001028 -0.000582 -0.000446 19 Atom 0.002388 -0.001226 -0.001161 20 Atom 0.001783 -0.000879 -0.000904 21 Atom -0.694190 -0.606203 1.300393 22 Atom -1.372474 -1.078466 2.450940 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000037 0.000370 -0.000013 2 Atom -0.000074 0.000149 -0.000009 3 Atom -0.000203 0.000085 -0.000015 4 Atom 0.000083 0.000055 0.000005 5 Atom -0.000042 0.000025 -0.000059 6 Atom -0.001237 0.000132 -0.000171 7 Atom -0.001135 0.000288 -0.000162 8 Atom -0.000901 0.001428 -0.000358 9 Atom -0.004209 0.000484 -0.001092 10 Atom -0.004592 -0.002901 0.001469 11 Atom -0.006824 0.001762 -0.001716 12 Atom 0.000662 0.005798 0.001317 13 Atom 0.007399 -0.002179 -0.000134 14 Atom 0.001371 0.012603 0.001928 15 Atom -0.000161 -0.000630 0.000025 16 Atom -0.000408 -0.000543 0.000129 17 Atom -0.000081 -0.001575 0.000037 18 Atom 0.000117 -0.000498 -0.000038 19 Atom 0.000798 0.000819 0.000031 20 Atom 0.000837 0.000730 0.000220 21 Atom 0.165062 -0.390966 -0.704791 22 Atom 0.271466 -0.759915 -1.316780 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.259 -0.093 -0.087 -0.1571 0.7450 0.6483 1 H(1) Bbb -0.0005 -0.257 -0.092 -0.086 -0.2145 -0.6665 0.7140 Bcc 0.0010 0.516 0.184 0.172 0.9640 -0.0269 0.2645 Baa -0.0005 -0.067 -0.024 -0.023 0.0140 0.9433 0.3315 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 -0.1112 -0.3280 0.9381 Bcc 0.0010 0.134 0.048 0.045 0.9937 -0.0500 0.1004 Baa -0.0004 -0.215 -0.077 -0.072 0.1740 0.9845 -0.0217 3 H(1) Bbb -0.0004 -0.212 -0.075 -0.071 -0.0677 0.0340 0.9971 Bcc 0.0008 0.426 0.152 0.142 0.9824 -0.1720 0.0726 Baa -0.0004 -0.209 -0.075 -0.070 -0.0517 0.9450 -0.3229 4 H(1) Bbb -0.0004 -0.208 -0.074 -0.069 -0.0678 0.3192 0.9453 Bcc 0.0008 0.417 0.149 0.139 0.9964 0.0708 0.0475 Baa -0.0011 -0.151 -0.054 -0.050 -0.0016 0.4186 0.9082 5 C(13) Bbb -0.0010 -0.130 -0.047 -0.044 0.0158 0.9081 -0.4185 Bcc 0.0021 0.282 0.101 0.094 0.9999 -0.0136 0.0080 Baa -0.0013 -0.172 -0.061 -0.057 0.3730 0.8920 0.2553 6 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 -0.1581 -0.2100 0.9648 Bcc 0.0021 0.287 0.102 0.096 0.9142 -0.4003 0.0627 Baa -0.0011 -0.571 -0.204 -0.191 0.3683 0.8928 0.2595 7 H(1) Bbb -0.0010 -0.507 -0.181 -0.169 -0.2047 -0.1944 0.9593 Bcc 0.0020 1.079 0.385 0.360 0.9069 -0.4065 0.1111 Baa -0.0015 -0.791 -0.282 -0.264 -0.3527 0.0632 0.9336 8 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 0.2354 0.9716 0.0231 Bcc 0.0029 1.561 0.557 0.521 0.9057 -0.2279 0.3576 Baa -0.0053 -0.706 -0.252 -0.236 0.2742 0.8430 0.4628 9 C(13) Bbb -0.0032 -0.425 -0.152 -0.142 -0.2168 -0.4147 0.8838 Bcc 0.0084 1.132 0.404 0.377 0.9369 -0.3426 0.0690 Baa -0.0041 -2.175 -0.776 -0.725 0.5067 0.5374 0.6741 10 H(1) Bbb -0.0040 -2.114 -0.754 -0.705 0.1509 0.7146 -0.6831 Bcc 0.0080 4.288 1.530 1.430 0.8488 -0.4478 -0.2810 Baa -0.0048 -2.579 -0.920 -0.860 0.6315 0.7451 0.2146 11 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 -0.2774 -0.0414 0.9599 Bcc 0.0093 4.979 1.777 1.661 0.7240 -0.6657 0.1805 Baa -0.0116 -1.551 -0.553 -0.517 -0.1858 -0.2528 0.9495 12 C(13) Bbb -0.0068 -0.916 -0.327 -0.306 -0.0849 0.9669 0.2408 Bcc 0.0184 2.467 0.880 0.823 0.9789 0.0358 0.2011 Baa -0.0099 -5.297 -1.890 -1.767 0.1460 -0.2056 0.9677 13 H(1) Bbb -0.0076 -4.047 -1.444 -1.350 -0.2820 0.9289 0.2400 Bcc 0.0175 9.344 3.334 3.117 0.9482 0.3079 -0.0777 Baa -0.0100 -5.357 -1.912 -1.787 -0.4980 -0.3609 0.7885 14 H(1) Bbb -0.0076 -4.051 -1.446 -1.351 -0.2709 0.9285 0.2539 Bcc 0.0176 9.409 3.357 3.138 0.8238 0.0872 0.5602 Baa -0.0009 -0.125 -0.044 -0.042 0.1191 0.9642 0.2371 15 C(13) Bbb -0.0009 -0.117 -0.042 -0.039 0.2206 -0.2585 0.9405 Bcc 0.0018 0.241 0.086 0.080 0.9681 -0.0597 -0.2435 Baa -0.0007 -0.365 -0.130 -0.122 0.2476 -0.1900 0.9500 16 H(1) Bbb -0.0007 -0.355 -0.127 -0.119 0.2611 0.9574 0.1235 Bcc 0.0013 0.720 0.257 0.240 0.9330 -0.2175 -0.2867 Baa -0.0014 -0.754 -0.269 -0.252 0.4111 -0.0071 0.9116 17 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.0223 0.9997 -0.0022 Bcc 0.0028 1.489 0.531 0.497 0.9113 -0.0213 -0.4111 Baa -0.0006 -0.319 -0.114 -0.107 0.2712 0.2203 0.9370 18 H(1) Bbb -0.0006 -0.315 -0.112 -0.105 -0.1290 0.9730 -0.1914 Bcc 0.0012 0.634 0.226 0.212 0.9538 0.0690 -0.2923 Baa -0.0015 0.109 0.039 0.036 -0.2803 0.7444 0.6060 19 O(17) Bbb -0.0012 0.088 0.032 0.030 -0.0332 -0.6384 0.7690 Bcc 0.0027 -0.197 -0.070 -0.066 0.9593 0.1955 0.2037 Baa -0.0011 -0.599 -0.214 -0.200 -0.2084 0.9447 -0.2533 20 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.2929 0.1868 0.9377 Bcc 0.0022 1.179 0.421 0.393 0.9331 0.2696 0.2378 Baa -0.8526 61.696 22.015 20.580 -0.3804 0.8971 0.2246 21 O(17) Bbb -0.7577 54.823 19.562 18.287 0.9070 0.3145 0.2800 Bcc 1.6103 -116.519 -41.577 -38.867 -0.1806 -0.3102 0.9334 Baa -1.5359 111.138 39.657 37.072 0.7378 -0.6702 -0.0807 22 O(17) Bbb -1.4998 108.524 38.724 36.200 0.6506 0.6741 0.3498 Bcc 3.0357 -219.662 -78.381 -73.272 -0.1800 -0.3106 0.9333 --------------------------------------------------------------------------------- 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 0.000420589 0.000225534 0.003139209 2 6 0.001386363 0.000271110 0.000552771 3 1 0.001930207 -0.002554254 -0.000181176 4 1 0.002266002 0.002086447 -0.000754231 5 6 0.002379443 -0.004453818 -0.000687414 6 6 0.000196645 -0.000684133 0.000860792 7 1 0.001288889 -0.003038117 0.000044018 8 1 -0.000171967 -0.000016747 0.003182725 9 6 -0.000798020 -0.001175988 -0.000490962 10 1 -0.000216069 -0.001000614 -0.002961739 11 1 -0.001563606 -0.002857574 0.001251209 12 6 0.005451546 0.001929938 0.001370258 13 1 0.000233126 0.002505170 -0.001121026 14 1 -0.000812056 0.001045810 0.002705871 15 6 0.000162595 0.000227283 -0.002001371 16 1 0.001068621 -0.002604007 -0.001269550 17 1 -0.001999533 0.000445944 -0.001852931 18 1 0.001871086 0.002001166 -0.001486865 19 8 -0.004293001 0.005472107 -0.006391187 20 1 0.000780857 0.003277817 0.008168408 21 8 0.005389762 -0.015869515 -0.004097713 22 8 -0.014971478 0.014766440 0.002020905 ------------------------------------------------------------------- Cartesian Forces: Max 0.015869515 RMS 0.004081474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021073994 RMS 0.003174630 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 0.00243 0.00289 0.00354 0.00465 Eigenvalues --- 0.00795 0.01081 0.02966 0.03325 0.04304 Eigenvalues --- 0.04635 0.04798 0.05293 0.05464 0.05478 Eigenvalues --- 0.05514 0.05545 0.05652 0.05900 0.06500 Eigenvalues --- 0.08654 0.09135 0.11257 0.12446 0.12777 Eigenvalues --- 0.13455 0.15905 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16643 Eigenvalues --- 0.21942 0.21943 0.21994 0.25000 0.27853 Eigenvalues --- 0.28560 0.28870 0.29318 0.30103 0.33691 Eigenvalues --- 0.33948 0.33970 0.34018 0.34183 0.34231 Eigenvalues --- 0.34250 0.34272 0.34327 0.34382 0.34457 Eigenvalues --- 0.34823 0.36007 0.38752 0.53991 0.61257 RFO step: Lambda=-2.94203707D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05918371 RMS(Int)= 0.00061022 Iteration 2 RMS(Cart)= 0.00097210 RMS(Int)= 0.00001296 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07418 -0.00311 0.00000 -0.00908 -0.00908 2.06510 R2 2.06943 -0.00313 0.00000 -0.00905 -0.00905 2.06037 R3 2.06783 -0.00312 0.00000 -0.00901 -0.00901 2.05881 R4 2.90274 -0.00659 0.00000 -0.02261 -0.02261 2.88013 R5 2.92460 -0.00773 0.00000 -0.02747 -0.02747 2.89713 R6 2.89344 -0.00665 0.00000 -0.02245 -0.02245 2.87099 R7 2.73285 -0.00959 0.00000 -0.02456 -0.02456 2.70830 R8 2.07381 -0.00327 0.00000 -0.00955 -0.00955 2.06425 R9 2.07855 -0.00314 0.00000 -0.00923 -0.00923 2.06932 R10 2.90931 -0.00727 0.00000 -0.02521 -0.02521 2.88410 R11 2.07023 -0.00309 0.00000 -0.00897 -0.00897 2.06126 R12 2.07300 -0.00348 0.00000 -0.01013 -0.01013 2.06287 R13 2.87758 -0.00638 0.00000 -0.02099 -0.02099 2.85659 R14 2.05962 -0.00267 0.00000 -0.00761 -0.00761 2.05202 R15 2.06874 -0.00292 0.00000 -0.00845 -0.00845 2.06028 R16 2.77371 -0.00970 0.00000 -0.02673 -0.02673 2.74698 R17 2.06911 -0.00304 0.00000 -0.00880 -0.00880 2.06030 R18 2.06566 -0.00266 0.00000 -0.00766 -0.00766 2.05801 R19 2.06690 -0.00309 0.00000 -0.00890 -0.00890 2.05800 R20 1.82740 -0.00876 0.00000 -0.01613 -0.01613 1.81127 R21 2.49959 -0.02107 0.00000 -0.03424 -0.03424 2.46536 A1 1.87682 0.00072 0.00000 0.00432 0.00431 1.88112 A2 1.89125 0.00061 0.00000 0.00394 0.00393 1.89518 A3 1.93713 -0.00063 0.00000 -0.00384 -0.00385 1.93328 A4 1.89162 0.00065 0.00000 0.00394 0.00394 1.89556 A5 1.94297 -0.00076 0.00000 -0.00474 -0.00475 1.93823 A6 1.92234 -0.00051 0.00000 -0.00306 -0.00306 1.91927 A7 1.91144 -0.00007 0.00000 -0.00236 -0.00236 1.90908 A8 1.92716 0.00050 0.00000 0.00303 0.00301 1.93017 A9 1.90698 -0.00010 0.00000 0.00220 0.00219 1.90917 A10 1.96234 -0.00072 0.00000 -0.00678 -0.00677 1.95557 A11 1.92145 0.00017 0.00000 0.00058 0.00058 1.92204 A12 1.83271 0.00025 0.00000 0.00380 0.00379 1.83650 A13 1.88386 0.00096 0.00000 0.00344 0.00343 1.88730 A14 1.88340 0.00050 0.00000 -0.00107 -0.00107 1.88233 A15 2.05506 -0.00306 0.00000 -0.01586 -0.01588 2.03918 A16 1.84754 -0.00020 0.00000 0.00694 0.00692 1.85446 A17 1.87992 0.00079 0.00000 0.00310 0.00308 1.88299 A18 1.90349 0.00125 0.00000 0.00574 0.00569 1.90917 A19 1.92919 0.00050 0.00000 -0.00129 -0.00134 1.92784 A20 1.88272 0.00048 0.00000 0.00345 0.00347 1.88619 A21 1.99944 -0.00198 0.00000 -0.01066 -0.01069 1.98875 A22 1.85468 -0.00009 0.00000 0.00554 0.00554 1.86022 A23 1.90953 0.00044 0.00000 -0.00172 -0.00177 1.90775 A24 1.88193 0.00079 0.00000 0.00622 0.00623 1.88817 A25 1.98633 -0.00048 0.00000 -0.00529 -0.00530 1.98103 A26 1.96250 -0.00038 0.00000 -0.00329 -0.00329 1.95921 A27 1.85807 -0.00048 0.00000 -0.00216 -0.00216 1.85592 A28 1.90565 0.00037 0.00000 0.00298 0.00296 1.90860 A29 1.87990 0.00043 0.00000 0.00249 0.00248 1.88238 A30 1.86504 0.00063 0.00000 0.00615 0.00615 1.87119 A31 1.93355 -0.00051 0.00000 -0.00341 -0.00342 1.93014 A32 1.94023 -0.00086 0.00000 -0.00560 -0.00561 1.93462 A33 1.91865 -0.00030 0.00000 -0.00124 -0.00124 1.91740 A34 1.89429 0.00060 0.00000 0.00253 0.00252 1.89681 A35 1.89562 0.00049 0.00000 0.00360 0.00360 1.89922 A36 1.88009 0.00066 0.00000 0.00458 0.00457 1.88466 A37 1.90231 -0.00209 0.00000 -0.01285 -0.01285 1.88946 A38 1.95010 -0.00367 0.00000 -0.01449 -0.01449 1.93560 D1 0.98168 0.00022 0.00000 0.00065 0.00065 0.98233 D2 -3.13152 -0.00041 0.00000 -0.00750 -0.00750 -3.13902 D3 -1.12423 0.00012 0.00000 0.00004 0.00004 -1.12419 D4 -1.10829 0.00023 0.00000 0.00092 0.00092 -1.10737 D5 1.06170 -0.00039 0.00000 -0.00723 -0.00723 1.05447 D6 3.06899 0.00013 0.00000 0.00031 0.00031 3.06930 D7 3.07616 0.00024 0.00000 0.00109 0.00109 3.07725 D8 -1.03704 -0.00038 0.00000 -0.00706 -0.00706 -1.04410 D9 0.97025 0.00014 0.00000 0.00048 0.00048 0.97073 D10 0.95066 0.00011 0.00000 -0.03883 -0.03882 0.91184 D11 -1.03869 -0.00038 0.00000 -0.04808 -0.04806 -1.08675 D12 3.08193 -0.00023 0.00000 -0.04316 -0.04316 3.03877 D13 -1.19866 0.00002 0.00000 -0.03632 -0.03633 -1.23499 D14 3.09518 -0.00048 0.00000 -0.04557 -0.04556 3.04961 D15 0.93261 -0.00032 0.00000 -0.04065 -0.04067 0.89195 D16 3.04775 0.00004 0.00000 -0.03724 -0.03724 3.01050 D17 1.05840 -0.00045 0.00000 -0.04649 -0.04648 1.01192 D18 -1.10416 -0.00030 0.00000 -0.04157 -0.04158 -1.14575 D19 -1.16014 0.00006 0.00000 -0.00162 -0.00161 -1.16175 D20 3.01523 0.00022 0.00000 0.00124 0.00124 3.01647 D21 0.93510 0.00015 0.00000 -0.00012 -0.00012 0.93498 D22 0.98035 -0.00018 0.00000 -0.00725 -0.00724 0.97310 D23 -1.12747 -0.00001 0.00000 -0.00439 -0.00439 -1.13186 D24 3.07558 -0.00009 0.00000 -0.00575 -0.00575 3.06984 D25 3.06948 -0.00021 0.00000 -0.00785 -0.00786 3.06163 D26 0.96167 -0.00005 0.00000 -0.00499 -0.00500 0.95667 D27 -1.11846 -0.00012 0.00000 -0.00635 -0.00636 -1.12482 D28 0.81937 -0.00005 0.00000 0.01137 0.01137 0.83074 D29 -1.28041 0.00000 0.00000 0.01254 0.01254 -1.26787 D30 2.88660 0.00063 0.00000 0.01807 0.01807 2.90466 D31 -1.02440 0.00003 0.00000 -0.02919 -0.02921 -1.05361 D32 -3.04527 -0.00041 0.00000 -0.03710 -0.03711 -3.08238 D33 1.14235 -0.00050 0.00000 -0.04067 -0.04067 1.10168 D34 1.10889 -0.00022 0.00000 -0.03331 -0.03332 1.07557 D35 -0.91198 -0.00065 0.00000 -0.04121 -0.04122 -0.95320 D36 -3.00754 -0.00074 0.00000 -0.04478 -0.04478 -3.05233 D37 3.10632 0.00060 0.00000 -0.02062 -0.02061 3.08571 D38 1.08545 0.00016 0.00000 -0.02852 -0.02851 1.05694 D39 -1.01012 0.00008 0.00000 -0.03209 -0.03207 -1.04218 D40 -1.24907 0.00011 0.00000 -0.00248 -0.00249 -1.25156 D41 0.92930 -0.00008 0.00000 -0.00543 -0.00544 0.92387 D42 2.96600 0.00018 0.00000 -0.00108 -0.00110 2.96491 D43 0.92810 -0.00035 0.00000 -0.01352 -0.01351 0.91459 D44 3.10647 -0.00055 0.00000 -0.01647 -0.01646 3.09001 D45 -1.14002 -0.00028 0.00000 -0.01212 -0.01212 -1.15213 D46 2.93812 0.00020 0.00000 -0.00451 -0.00451 2.93361 D47 -1.16670 0.00001 0.00000 -0.00746 -0.00745 -1.17415 D48 0.87000 0.00027 0.00000 -0.00311 -0.00311 0.86689 D49 -3.14077 -0.00010 0.00000 -0.00341 -0.00341 3.13900 D50 1.00567 0.00051 0.00000 0.00272 0.00273 1.00840 D51 -1.04002 -0.00047 0.00000 -0.00518 -0.00519 -1.04522 Item Value Threshold Converged? Maximum Force 0.021074 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.187357 0.001800 NO RMS Displacement 0.059232 0.001200 NO Predicted change in Energy=-1.524770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.998562 -0.100698 -1.704689 2 6 0 -3.048268 -0.018648 -0.616104 3 1 0 -3.520243 0.934234 -0.375241 4 1 0 -3.676099 -0.823594 -0.235510 5 6 0 -1.655911 -0.110394 -0.003071 6 6 0 -0.757924 0.970528 -0.615938 7 1 0 -1.269175 1.931196 -0.521172 8 1 0 -0.677304 0.770862 -1.689596 9 6 0 0.639936 1.122881 -0.022585 10 1 0 0.578948 1.378404 1.036079 11 1 0 1.128445 1.963808 -0.518406 12 6 0 1.514994 -0.097973 -0.192433 13 1 0 1.219614 -0.933261 0.435407 14 1 0 1.567607 -0.427097 -1.230492 15 6 0 -1.730060 0.000483 1.510323 16 1 0 -2.063022 0.995671 1.805985 17 1 0 -0.757102 -0.189997 1.960988 18 1 0 -2.431499 -0.735170 1.901245 19 8 0 -1.108164 -1.409829 -0.258830 20 1 0 -1.237770 -1.613065 -1.186508 21 8 0 2.856081 0.302361 0.200367 22 8 0 3.690500 -0.694407 0.089886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092804 0.000000 3 H 1.763708 1.090302 0.000000 4 H 1.772039 1.089477 1.770247 0.000000 5 C 2.167558 1.524101 2.169214 2.154958 0.000000 6 C 2.711708 2.494824 2.773023 3.446642 1.533094 7 H 2.918919 2.641226 2.466280 3.669299 2.141514 8 H 2.479533 2.719776 3.136323 3.694513 2.139778 9 C 4.191096 3.906175 4.179359 4.739437 2.606197 10 H 4.743220 4.223525 4.358037 4.956931 2.879401 11 H 4.764624 4.624350 4.763488 5.561770 3.510060 12 C 4.760159 4.583574 5.143198 5.241739 3.176579 13 H 4.802727 4.489656 5.158579 4.942688 3.022916 14 H 4.602315 4.674463 5.335813 5.351977 3.463803 15 C 3.457692 2.501945 2.762607 2.741186 1.519260 16 H 3.795009 2.804652 2.623932 3.174815 2.159121 17 H 4.297594 3.452566 3.789039 3.707641 2.161417 18 H 3.704980 2.689025 3.025668 2.474384 2.149024 19 O 2.716236 2.413925 3.365458 2.634105 1.433168 20 H 2.378267 2.478998 3.515191 2.733700 1.957903 21 O 6.169971 5.969171 6.433358 6.642826 4.535397 22 O 6.951010 6.809263 7.406999 7.374914 5.379017 6 7 8 9 10 6 C 0.000000 7 H 1.092356 0.000000 8 H 1.095037 1.749828 0.000000 9 C 1.526202 2.132291 2.153593 0.000000 10 H 2.163967 2.479147 3.062120 1.090771 0.000000 11 H 2.134129 2.397843 2.460799 1.091622 1.749591 12 C 2.547000 3.460808 2.793303 1.511641 2.136613 13 H 2.939455 3.913339 3.319333 2.184834 2.472864 14 H 2.781929 3.756596 2.585635 2.173027 3.061801 15 C 2.531210 2.840253 3.455612 3.037510 2.730402 16 H 2.751295 2.630791 3.766940 3.265858 2.778353 17 H 2.826193 3.304965 3.775762 2.758609 2.258400 18 H 3.470803 3.785315 4.270769 4.072737 3.778690 19 O 2.432343 3.355174 2.643510 3.086467 3.506762 20 H 2.689006 3.606306 2.500066 3.516517 4.145992 21 O 3.764815 4.493490 4.034384 2.373659 2.653604 22 O 4.801944 5.644958 4.938752 3.552622 3.856628 11 12 13 14 15 11 H 0.000000 12 C 2.122880 0.000000 13 H 3.051406 1.085881 0.000000 14 H 2.533053 1.090255 1.775534 0.000000 15 C 4.017641 3.665985 3.275347 4.309234 0.000000 16 H 4.065162 4.241690 4.046599 4.942259 1.090266 17 H 3.787025 3.131791 2.605234 3.955507 1.089050 18 H 5.080590 4.512684 3.939359 5.088765 1.089046 19 O 4.056010 2.933655 2.475405 3.011584 2.346409 20 H 4.340432 3.295663 3.021833 3.046078 3.181003 21 O 2.502352 1.453641 2.063984 2.059036 4.779101 22 O 3.741691 2.273381 2.506335 2.514264 5.646502 16 17 18 19 20 16 H 0.000000 17 H 1.770667 0.000000 18 H 1.772191 1.761927 0.000000 19 O 3.310838 2.557113 2.621509 0.000000 20 H 4.054819 3.487534 3.424895 0.958482 0.000000 21 O 5.220752 4.049357 5.650483 4.342544 4.727778 22 O 6.237337 4.851455 6.384477 4.864217 5.173099 21 22 21 O 0.000000 22 O 1.304610 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.016601 -0.029232 -1.658398 2 6 0 -3.047098 0.002853 -0.566491 3 1 0 -3.516365 0.942530 -0.273992 4 1 0 -3.666674 -0.820237 -0.212080 5 6 0 -1.643911 -0.113277 0.017002 6 6 0 -0.758826 0.996802 -0.561554 7 1 0 -1.269972 1.950833 -0.413925 8 1 0 -0.696951 0.846620 -1.644477 9 6 0 0.649091 1.125427 0.013352 10 1 0 0.606483 1.332144 1.083508 11 1 0 1.127258 1.989374 -0.452041 12 6 0 1.523103 -0.084162 -0.227599 13 1 0 1.240371 -0.948018 0.366499 14 1 0 1.557831 -0.365365 -1.280393 15 6 0 -1.691348 -0.071872 1.534957 16 1 0 -2.020723 0.907915 1.881670 17 1 0 -0.710207 -0.280278 1.959175 18 1 0 -2.384456 -0.826402 1.904156 19 8 0 -1.098548 -1.398270 -0.307566 20 1 0 -1.244266 -1.559225 -1.241134 21 8 0 2.870263 0.301207 0.159341 22 8 0 3.704310 -0.687348 -0.011346 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4927238 0.7198937 0.6955558 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.1815558951 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.1664015224 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 -0.024264 -0.004574 -0.000377 Ang= -2.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044962745 A.U. after 17 cycles NFock= 17 Conv=0.52D-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 -0.000113262 0.000040502 -0.000062896 2 6 -0.000844551 -0.000000915 0.000257008 3 1 -0.000100218 -0.000144905 -0.000072229 4 1 -0.000221225 -0.000017046 -0.000206540 5 6 0.000630887 -0.002150844 0.000215005 6 6 0.000330302 0.001504315 0.000139615 7 1 -0.000186556 -0.000123840 -0.000333821 8 1 0.000119842 0.000215892 -0.000084183 9 6 -0.000856200 0.000135879 -0.000746463 10 1 -0.000016214 0.000525130 -0.000211295 11 1 0.000343906 -0.000131546 0.000168551 12 6 0.002808226 0.002976478 0.001292286 13 1 0.000196576 -0.000168916 -0.000293513 14 1 -0.000258307 -0.000385604 0.000115131 15 6 -0.000387904 0.000136410 0.000664593 16 1 0.000078256 -0.000064965 0.000248244 17 1 -0.000335167 -0.000088178 0.000281622 18 1 0.000007549 0.000106297 0.000258851 19 8 -0.001718603 0.000865921 -0.001027232 20 1 0.000605919 -0.000604152 0.000153227 21 8 0.000621646 -0.006147613 -0.001645516 22 8 -0.000704901 0.003521699 0.000889556 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147613 RMS 0.001169441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004503292 RMS 0.000866542 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= -1.39D-03 DEPred=-1.52D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7380D-01 Trust test= 9.11D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00245 0.00289 0.00354 0.00464 Eigenvalues --- 0.00795 0.01078 0.03057 0.03410 0.04336 Eigenvalues --- 0.04695 0.04849 0.05343 0.05489 0.05510 Eigenvalues --- 0.05564 0.05582 0.05675 0.05908 0.06479 Eigenvalues --- 0.08543 0.08969 0.11239 0.12366 0.12669 Eigenvalues --- 0.13440 0.15899 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16207 0.16611 Eigenvalues --- 0.21876 0.21952 0.22318 0.24837 0.28057 Eigenvalues --- 0.28709 0.29129 0.29840 0.32084 0.33730 Eigenvalues --- 0.33955 0.33993 0.34084 0.34198 0.34238 Eigenvalues --- 0.34262 0.34305 0.34365 0.34436 0.34773 Eigenvalues --- 0.35291 0.36765 0.38842 0.53399 0.57086 RFO step: Lambda=-4.16747059D-04 EMin= 2.28267937D-03 Quartic linear search produced a step of -0.06731. Iteration 1 RMS(Cart)= 0.05562044 RMS(Int)= 0.00089102 Iteration 2 RMS(Cart)= 0.00124647 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06510 0.00006 0.00061 -0.00145 -0.00084 2.06426 R2 2.06037 -0.00010 0.00061 -0.00186 -0.00125 2.05912 R3 2.05881 0.00007 0.00061 -0.00141 -0.00080 2.05801 R4 2.88013 0.00120 0.00152 -0.00015 0.00138 2.88151 R5 2.89713 0.00304 0.00185 0.00526 0.00710 2.90423 R6 2.87099 0.00148 0.00151 0.00073 0.00224 2.87323 R7 2.70830 -0.00051 0.00165 -0.00554 -0.00388 2.70441 R8 2.06425 -0.00005 0.00064 -0.00182 -0.00118 2.06308 R9 2.06932 0.00005 0.00062 -0.00148 -0.00086 2.06846 R10 2.88410 0.00182 0.00170 0.00147 0.00317 2.88727 R11 2.06126 -0.00008 0.00060 -0.00180 -0.00120 2.06006 R12 2.06287 -0.00002 0.00068 -0.00185 -0.00117 2.06170 R13 2.85659 0.00167 0.00141 0.00144 0.00286 2.85944 R14 2.05202 -0.00009 0.00051 -0.00158 -0.00107 2.05095 R15 2.06028 -0.00001 0.00057 -0.00151 -0.00094 2.05935 R16 2.74698 -0.00101 0.00180 -0.00729 -0.00550 2.74149 R17 2.06030 -0.00002 0.00059 -0.00159 -0.00100 2.05930 R18 2.05801 -0.00017 0.00052 -0.00180 -0.00129 2.05672 R19 2.05800 0.00002 0.00060 -0.00152 -0.00092 2.05707 R20 1.81127 -0.00010 0.00109 -0.00301 -0.00192 1.80935 R21 2.46536 -0.00322 0.00230 -0.01088 -0.00858 2.45678 A1 1.88112 -0.00014 -0.00029 -0.00033 -0.00062 1.88051 A2 1.89518 -0.00022 -0.00026 -0.00070 -0.00097 1.89422 A3 1.93328 0.00006 0.00026 -0.00055 -0.00029 1.93299 A4 1.89556 -0.00021 -0.00026 -0.00013 -0.00040 1.89516 A5 1.93823 0.00014 0.00032 0.00004 0.00036 1.93858 A6 1.91927 0.00035 0.00021 0.00162 0.00182 1.92110 A7 1.90908 -0.00011 0.00016 -0.00279 -0.00262 1.90646 A8 1.93017 -0.00041 -0.00020 -0.00404 -0.00424 1.92593 A9 1.90917 -0.00022 -0.00015 -0.00362 -0.00376 1.90541 A10 1.95557 0.00039 0.00046 0.00281 0.00324 1.95881 A11 1.92204 0.00016 -0.00004 0.00389 0.00383 1.92586 A12 1.83650 0.00019 -0.00026 0.00389 0.00362 1.84012 A13 1.88730 -0.00099 -0.00023 -0.00325 -0.00348 1.88381 A14 1.88233 -0.00085 0.00007 -0.00219 -0.00214 1.88019 A15 2.03918 0.00311 0.00107 0.01202 0.01308 2.05226 A16 1.85446 0.00032 -0.00047 -0.00370 -0.00418 1.85028 A17 1.88299 -0.00082 -0.00021 -0.00222 -0.00242 1.88057 A18 1.90917 -0.00097 -0.00038 -0.00204 -0.00244 1.90674 A19 1.92784 -0.00078 0.00009 -0.00125 -0.00119 1.92665 A20 1.88619 -0.00044 -0.00023 -0.00159 -0.00181 1.88438 A21 1.98875 0.00229 0.00072 0.00942 0.01013 1.99888 A22 1.86022 0.00018 -0.00037 -0.00381 -0.00419 1.85603 A23 1.90775 -0.00042 0.00012 0.00137 0.00147 1.90922 A24 1.88817 -0.00097 -0.00042 -0.00516 -0.00558 1.88259 A25 1.98103 -0.00010 0.00036 -0.00093 -0.00058 1.98045 A26 1.95921 -0.00028 0.00022 -0.00171 -0.00150 1.95771 A27 1.85592 0.00168 0.00015 0.00810 0.00824 1.86415 A28 1.90860 -0.00015 -0.00020 -0.00446 -0.00466 1.90394 A29 1.88238 -0.00068 -0.00017 -0.00143 -0.00160 1.88078 A30 1.87119 -0.00047 -0.00041 0.00095 0.00053 1.87172 A31 1.93014 0.00024 0.00023 0.00092 0.00115 1.93128 A32 1.93462 0.00043 0.00038 0.00156 0.00194 1.93656 A33 1.91740 0.00024 0.00008 0.00094 0.00102 1.91842 A34 1.89681 -0.00030 -0.00017 -0.00088 -0.00105 1.89576 A35 1.89922 -0.00027 -0.00024 -0.00108 -0.00132 1.89790 A36 1.88466 -0.00037 -0.00031 -0.00158 -0.00188 1.88277 A37 1.88946 0.00149 0.00086 0.00636 0.00723 1.89668 A38 1.93560 0.00450 0.00098 0.01413 0.01511 1.95071 D1 0.98233 -0.00010 -0.00004 -0.01056 -0.01061 0.97172 D2 -3.13902 0.00005 0.00050 -0.01167 -0.01116 3.13300 D3 -1.12419 -0.00009 0.00000 -0.01137 -0.01137 -1.13556 D4 -1.10737 -0.00006 -0.00006 -0.00981 -0.00988 -1.11724 D5 1.05447 0.00009 0.00049 -0.01092 -0.01043 1.04404 D6 3.06930 -0.00005 -0.00002 -0.01062 -0.01064 3.05866 D7 3.07725 -0.00011 -0.00007 -0.01074 -0.01082 3.06644 D8 -1.04410 0.00003 0.00048 -0.01185 -0.01137 -1.05547 D9 0.97073 -0.00010 -0.00003 -0.01155 -0.01158 0.95915 D10 0.91184 -0.00046 0.00261 -0.06703 -0.06441 0.84742 D11 -1.08675 0.00010 0.00323 -0.05997 -0.05673 -1.14348 D12 3.03877 -0.00016 0.00291 -0.06413 -0.06123 2.97754 D13 -1.23499 -0.00013 0.00245 -0.06180 -0.05934 -1.29433 D14 3.04961 0.00043 0.00307 -0.05474 -0.05167 2.99795 D15 0.89195 0.00017 0.00274 -0.05890 -0.05616 0.83578 D16 3.01050 -0.00070 0.00251 -0.07084 -0.06833 2.94217 D17 1.01192 -0.00014 0.00313 -0.06378 -0.06065 0.95127 D18 -1.14575 -0.00040 0.00280 -0.06794 -0.06515 -1.21090 D19 -1.16175 -0.00010 0.00011 -0.01494 -0.01483 -1.17658 D20 3.01647 -0.00016 -0.00008 -0.01547 -0.01555 3.00091 D21 0.93498 -0.00012 0.00001 -0.01509 -0.01509 0.91990 D22 0.97310 -0.00026 0.00049 -0.01945 -0.01897 0.95413 D23 -1.13186 -0.00032 0.00030 -0.01999 -0.01970 -1.15156 D24 3.06984 -0.00028 0.00039 -0.01961 -0.01923 3.05061 D25 3.06163 0.00027 0.00053 -0.01082 -0.01028 3.05135 D26 0.95667 0.00020 0.00034 -0.01135 -0.01101 0.94566 D27 -1.12482 0.00024 0.00043 -0.01097 -0.01054 -1.13536 D28 0.83074 0.00025 -0.00077 0.01533 0.01456 0.84531 D29 -1.26787 0.00043 -0.00084 0.01863 0.01779 -1.25008 D30 2.90466 -0.00024 -0.00122 0.01090 0.00968 2.91434 D31 -1.05361 -0.00033 0.00197 -0.03204 -0.03008 -1.08369 D32 -3.08238 0.00013 0.00250 -0.02588 -0.02338 -3.10576 D33 1.10168 0.00021 0.00274 -0.02422 -0.02149 1.08019 D34 1.07557 -0.00012 0.00224 -0.02972 -0.02748 1.04809 D35 -0.95320 0.00034 0.00277 -0.02355 -0.02078 -0.97398 D36 -3.05233 0.00042 0.00301 -0.02190 -0.01889 -3.07121 D37 3.08571 -0.00070 0.00139 -0.03636 -0.03497 3.05074 D38 1.05694 -0.00024 0.00192 -0.03019 -0.02827 1.02867 D39 -1.04218 -0.00016 0.00216 -0.02854 -0.02638 -1.06856 D40 -1.25156 0.00014 0.00017 -0.01092 -0.01077 -1.26233 D41 0.92387 -0.00036 0.00037 -0.01908 -0.01872 0.90514 D42 2.96491 -0.00006 0.00007 -0.01393 -0.01386 2.95104 D43 0.91459 0.00046 0.00091 -0.00468 -0.00377 0.91082 D44 3.09001 -0.00005 0.00111 -0.01284 -0.01172 3.07829 D45 -1.15213 0.00026 0.00082 -0.00768 -0.00686 -1.15899 D46 2.93361 -0.00007 0.00030 -0.01129 -0.01098 2.92263 D47 -1.17415 -0.00058 0.00050 -0.01944 -0.01894 -1.19309 D48 0.86689 -0.00027 0.00021 -0.01429 -0.01408 0.85281 D49 3.13900 0.00002 0.00023 -0.00331 -0.00309 3.13591 D50 1.00840 -0.00044 -0.00018 -0.00600 -0.00618 1.00221 D51 -1.04522 0.00034 0.00035 -0.00053 -0.00018 -1.04539 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.165056 0.001800 NO RMS Displacement 0.055621 0.001200 NO Predicted change in Energy=-2.162534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.049817 -0.040250 -1.685112 2 6 0 -3.069511 0.010958 -0.594130 3 1 0 -3.515574 0.964957 -0.314438 4 1 0 -3.704333 -0.791593 -0.221369 5 6 0 -1.662948 -0.125502 -0.021361 6 6 0 -0.757104 0.949754 -0.641999 7 1 0 -1.276177 1.907672 -0.572464 8 1 0 -0.666159 0.732501 -1.710941 9 6 0 0.637336 1.131170 -0.044475 10 1 0 0.566344 1.438726 0.998967 11 1 0 1.126155 1.950619 -0.573478 12 6 0 1.529126 -0.086728 -0.149676 13 1 0 1.242393 -0.891565 0.519599 14 1 0 1.581267 -0.471482 -1.167921 15 6 0 -1.699596 -0.040857 1.496286 16 1 0 -1.986983 0.959656 1.818637 17 1 0 -0.726674 -0.277341 1.922955 18 1 0 -2.419888 -0.755632 1.890280 19 8 0 -1.159461 -1.431905 -0.317833 20 1 0 -1.306074 -1.613472 -1.246422 21 8 0 2.866239 0.339393 0.217987 22 8 0 3.716462 -0.642782 0.166612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092361 0.000000 3 H 1.762418 1.089640 0.000000 4 H 1.770719 1.089053 1.769113 0.000000 5 C 2.167658 1.524829 2.169613 2.156602 0.000000 6 C 2.706423 2.496168 2.777893 3.448967 1.536854 7 H 2.859753 2.610372 2.443397 3.647635 2.141752 8 H 2.505921 2.746633 3.181734 3.711090 2.141130 9 C 4.202262 3.911228 4.164993 4.751672 2.621271 10 H 4.740071 4.218521 4.314110 4.970133 2.908198 11 H 4.757944 4.622372 4.752292 5.565727 3.520540 12 C 4.829746 4.621097 5.155792 5.281199 3.194887 13 H 4.899853 4.543947 5.174992 5.002912 3.052949 14 H 4.679785 4.710808 5.363728 5.379219 3.458212 15 C 3.456066 2.499838 2.754661 2.744615 1.520447 16 H 3.795482 2.809509 2.624239 3.190265 2.160592 17 H 4.297831 3.450755 3.785128 3.705271 2.163337 18 H 3.700271 2.679918 3.003621 2.471873 2.150440 19 O 2.716542 2.409664 3.360987 2.625962 1.431113 20 H 2.389167 2.484747 3.521191 2.734568 1.960151 21 O 6.226206 6.000044 6.434466 6.681660 4.559271 22 O 7.040914 6.859703 7.424190 7.432420 5.407492 6 7 8 9 10 6 C 0.000000 7 H 1.091732 0.000000 8 H 1.094581 1.746219 0.000000 9 C 1.527877 2.131492 2.152938 0.000000 10 H 2.164111 2.466615 3.059644 1.090138 0.000000 11 H 2.133797 2.402715 2.447452 1.091003 1.745854 12 C 2.558031 3.467867 2.815663 1.513153 2.138537 13 H 2.955969 3.920653 3.354917 2.185344 2.473275 14 H 2.786482 3.765624 2.606792 2.172931 3.061758 15 C 2.538083 2.873287 3.457222 3.034607 2.751541 16 H 2.750897 2.668585 3.775460 3.222988 2.724123 17 H 2.843532 3.362046 3.772087 2.777626 2.338917 18 H 3.476440 3.803469 4.273044 4.080431 3.811460 19 O 2.437063 3.351304 2.620830 3.142062 3.599012 20 H 2.690134 3.585188 2.475653 3.571355 4.226539 21 O 3.773689 4.499324 4.043901 2.379876 2.666079 22 O 4.816930 5.654865 4.962255 3.559843 3.866360 11 12 13 14 15 11 H 0.000000 12 C 2.119618 0.000000 13 H 3.047350 1.085314 0.000000 14 H 2.535165 1.089760 1.771730 0.000000 15 C 4.029240 3.624354 3.214487 4.248235 0.000000 16 H 4.049179 4.163196 3.942510 4.868274 1.089737 17 H 3.824782 3.069327 2.494775 3.862356 1.088370 18 H 5.095913 4.494838 3.912742 5.044064 1.088557 19 O 4.090338 3.011026 2.600416 3.025996 2.348998 20 H 4.367074 3.401787 3.183499 3.105969 3.185974 21 O 2.500072 1.450733 2.059879 2.056554 4.756626 22 O 3.739406 2.278964 2.511476 2.523763 5.609282 16 17 18 19 20 16 H 0.000000 17 H 1.769017 0.000000 18 H 1.770524 1.759774 0.000000 19 O 3.311927 2.557627 2.630928 0.000000 20 H 4.059460 3.487965 3.437349 0.957465 0.000000 21 O 5.147870 4.024463 5.651441 4.430673 4.833878 22 O 6.150308 4.791633 6.374839 4.963067 5.307049 21 22 21 O 0.000000 22 O 1.300072 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.089895 0.169332 -1.585625 2 6 0 -3.074634 0.093377 -0.496016 3 1 0 -3.502992 1.010714 -0.093129 4 1 0 -3.704589 -0.743710 -0.198559 5 6 0 -1.651963 -0.116251 0.011101 6 6 0 -0.756502 1.019084 -0.509556 7 1 0 -1.264436 1.965150 -0.312470 8 1 0 -0.701354 0.927182 -1.598877 9 6 0 0.657709 1.122353 0.059435 10 1 0 0.622514 1.306805 1.133279 11 1 0 1.136953 1.995175 -0.386427 12 6 0 1.534680 -0.079751 -0.215333 13 1 0 1.261978 -0.955450 0.364918 14 1 0 1.551133 -0.343706 -1.272515 15 6 0 -1.639862 -0.208543 1.528697 16 1 0 -1.907858 0.749187 1.974184 17 1 0 -0.656119 -0.498217 1.893233 18 1 0 -2.353775 -0.960468 1.860196 19 8 0 -1.169931 -1.381947 -0.451222 20 1 0 -1.347454 -1.453473 -1.389363 21 8 0 2.886544 0.293604 0.155745 22 8 0 3.725803 -0.680424 -0.036874 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4965528 0.7122951 0.6880994 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 488.1065508297 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 = 488.0913802034 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 -0.036717 -0.003702 0.002501 Ang= -4.24 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) = -462.045026995 A.U. after 15 cycles NFock= 15 Conv=0.88D-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 -0.000077066 0.000023137 -0.000414717 2 6 -0.000561089 0.000428461 -0.000133136 3 1 -0.000312262 0.000257293 0.000054873 4 1 -0.000114440 -0.000283944 0.000042790 5 6 0.000274859 -0.001113136 -0.000184766 6 6 0.000339482 0.000299001 0.000138780 7 1 0.000051644 0.000391771 0.000091578 8 1 -0.000062637 -0.000148552 -0.000295649 9 6 -0.000031255 -0.000144297 -0.000264053 10 1 -0.000200918 0.000081608 0.000548657 11 1 0.000199174 0.000409839 -0.000227035 12 6 0.000443981 0.000740183 -0.000616284 13 1 -0.000477601 -0.001124610 0.000241705 14 1 -0.000264507 -0.000443995 -0.000244594 15 6 0.000091125 0.000032304 -0.000032114 16 1 -0.000080028 0.000296911 0.000132869 17 1 0.000356767 0.000021641 0.000248709 18 1 -0.000242179 -0.000186099 0.000207752 19 8 0.001000442 0.000540507 0.001304730 20 1 0.000222294 -0.000109772 -0.000782294 21 8 -0.000522529 0.000114808 0.000153575 22 8 -0.000033256 -0.000083059 0.000028627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304730 RMS 0.000407232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406266 RMS 0.000501641 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= -6.42D-05 DEPred=-2.16D-04 R= 2.97D-01 Trust test= 2.97D-01 RLast= 2.14D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00233 0.00285 0.00345 0.00382 0.00513 Eigenvalues --- 0.00794 0.01037 0.03014 0.03385 0.04369 Eigenvalues --- 0.04694 0.04891 0.05231 0.05378 0.05508 Eigenvalues --- 0.05548 0.05571 0.05663 0.06002 0.06778 Eigenvalues --- 0.08650 0.09105 0.11265 0.12367 0.12758 Eigenvalues --- 0.13462 0.15759 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16055 0.16589 Eigenvalues --- 0.21093 0.21972 0.23125 0.26004 0.27834 Eigenvalues --- 0.29084 0.29677 0.30046 0.31520 0.33721 Eigenvalues --- 0.33955 0.33994 0.34072 0.34206 0.34238 Eigenvalues --- 0.34262 0.34305 0.34362 0.34428 0.34753 Eigenvalues --- 0.35710 0.37005 0.38595 0.51979 0.55275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.17266682D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59208 0.40792 Iteration 1 RMS(Cart)= 0.04280502 RMS(Int)= 0.00042166 Iteration 2 RMS(Cart)= 0.00077767 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06426 0.00041 0.00034 -0.00022 0.00012 2.06438 R2 2.05912 0.00037 0.00051 -0.00059 -0.00008 2.05904 R3 2.05801 0.00029 0.00033 -0.00040 -0.00007 2.05794 R4 2.88151 0.00119 -0.00056 0.00250 0.00194 2.88345 R5 2.90423 -0.00008 -0.00290 0.00395 0.00105 2.90528 R6 2.87323 0.00056 -0.00091 0.00190 0.00099 2.87422 R7 2.70441 -0.00007 0.00158 -0.00366 -0.00208 2.70233 R8 2.06308 0.00033 0.00048 -0.00062 -0.00014 2.06293 R9 2.06846 0.00031 0.00035 -0.00040 -0.00005 2.06841 R10 2.88727 -0.00101 -0.00129 -0.00055 -0.00184 2.88543 R11 2.06006 0.00056 0.00049 -0.00024 0.00025 2.06031 R12 2.06170 0.00051 0.00048 -0.00034 0.00014 2.06183 R13 2.85944 0.00017 -0.00117 0.00163 0.00047 2.85991 R14 2.05095 0.00111 0.00044 0.00075 0.00118 2.05213 R15 2.05935 0.00037 0.00038 -0.00034 0.00004 2.05939 R16 2.74149 -0.00046 0.00224 -0.00547 -0.00323 2.73826 R17 2.05930 0.00033 0.00041 -0.00046 -0.00005 2.05925 R18 2.05672 0.00041 0.00052 -0.00050 0.00002 2.05674 R19 2.05707 0.00036 0.00038 -0.00037 0.00000 2.05708 R20 1.80935 0.00075 0.00078 -0.00113 -0.00035 1.80900 R21 2.45678 0.00004 0.00350 -0.00717 -0.00367 2.45311 A1 1.88051 -0.00013 0.00025 -0.00051 -0.00026 1.88025 A2 1.89422 -0.00004 0.00039 -0.00098 -0.00059 1.89363 A3 1.93299 0.00009 0.00012 -0.00003 0.00009 1.93308 A4 1.89516 -0.00005 0.00016 -0.00029 -0.00013 1.89503 A5 1.93858 0.00025 -0.00015 0.00112 0.00097 1.93955 A6 1.92110 -0.00013 -0.00074 0.00062 -0.00012 1.92098 A7 1.90646 0.00018 0.00107 -0.00052 0.00055 1.90701 A8 1.92593 -0.00016 0.00173 -0.00204 -0.00032 1.92562 A9 1.90541 0.00061 0.00153 0.00142 0.00295 1.90836 A10 1.95881 0.00009 -0.00132 0.00117 -0.00014 1.95867 A11 1.92586 -0.00063 -0.00156 -0.00134 -0.00289 1.92297 A12 1.84012 -0.00008 -0.00148 0.00138 -0.00009 1.84003 A13 1.88381 0.00087 0.00142 0.00227 0.00370 1.88751 A14 1.88019 0.00066 0.00087 -0.00277 -0.00191 1.87828 A15 2.05226 -0.00241 -0.00534 0.00205 -0.00329 2.04897 A16 1.85028 -0.00031 0.00171 -0.00122 0.00050 1.85078 A17 1.88057 0.00089 0.00099 0.00300 0.00400 1.88457 A18 1.90674 0.00047 0.00099 -0.00358 -0.00259 1.90414 A19 1.92665 0.00046 0.00049 -0.00163 -0.00113 1.92552 A20 1.88438 0.00079 0.00074 0.00185 0.00258 1.88696 A21 1.99888 -0.00227 -0.00413 0.00045 -0.00368 1.99520 A22 1.85603 -0.00031 0.00171 -0.00133 0.00038 1.85641 A23 1.90922 0.00079 -0.00060 0.00169 0.00109 1.91031 A24 1.88259 0.00067 0.00227 -0.00116 0.00112 1.88371 A25 1.98045 0.00013 0.00024 -0.00067 -0.00044 1.98001 A26 1.95771 0.00008 0.00061 -0.00092 -0.00031 1.95740 A27 1.86415 -0.00031 -0.00336 0.00555 0.00219 1.86634 A28 1.90394 -0.00034 0.00190 -0.00570 -0.00380 1.90014 A29 1.88078 0.00012 0.00065 -0.00056 0.00009 1.88087 A30 1.87172 0.00034 -0.00022 0.00287 0.00265 1.87437 A31 1.93128 -0.00001 -0.00047 0.00050 0.00003 1.93132 A32 1.93656 0.00012 -0.00079 0.00166 0.00087 1.93743 A33 1.91842 0.00011 -0.00042 0.00117 0.00075 1.91917 A34 1.89576 -0.00010 0.00043 -0.00120 -0.00077 1.89499 A35 1.89790 -0.00007 0.00054 -0.00115 -0.00061 1.89729 A36 1.88277 -0.00006 0.00077 -0.00110 -0.00033 1.88245 A37 1.89668 0.00019 -0.00295 0.00536 0.00242 1.89910 A38 1.95071 -0.00017 -0.00616 0.00984 0.00368 1.95439 D1 0.97172 -0.00013 0.00433 -0.01597 -0.01164 0.96008 D2 3.13300 -0.00001 0.00455 -0.01621 -0.01166 3.12134 D3 -1.13556 0.00016 0.00464 -0.01488 -0.01024 -1.14581 D4 -1.11724 -0.00019 0.00403 -0.01604 -0.01201 -1.12925 D5 1.04404 -0.00007 0.00426 -0.01628 -0.01203 1.03201 D6 3.05866 0.00010 0.00434 -0.01495 -0.01061 3.04805 D7 3.06644 -0.00021 0.00441 -0.01681 -0.01239 3.05404 D8 -1.05547 -0.00008 0.00464 -0.01705 -0.01241 -1.06788 D9 0.95915 0.00008 0.00472 -0.01572 -0.01100 0.94816 D10 0.84742 0.00023 0.02628 0.02694 0.05322 0.90064 D11 -1.14348 -0.00017 0.02314 0.02861 0.05176 -1.09172 D12 2.97754 0.00042 0.02498 0.03426 0.05924 3.03678 D13 -1.29433 0.00025 0.02421 0.02912 0.05333 -1.24100 D14 2.99795 -0.00015 0.02108 0.03079 0.05187 3.04982 D15 0.83578 0.00044 0.02291 0.03644 0.05935 0.89513 D16 2.94217 0.00071 0.02787 0.02754 0.05541 2.99758 D17 0.95127 0.00031 0.02474 0.02921 0.05395 1.00522 D18 -1.21090 0.00090 0.02658 0.03486 0.06143 -1.14946 D19 -1.17658 0.00015 0.00605 -0.00838 -0.00233 -1.17892 D20 3.00091 0.00020 0.00634 -0.00831 -0.00196 2.99895 D21 0.91990 0.00012 0.00615 -0.00874 -0.00259 0.91731 D22 0.95413 0.00032 0.00774 -0.00970 -0.00195 0.95218 D23 -1.15156 0.00037 0.00804 -0.00962 -0.00159 -1.15315 D24 3.05061 0.00030 0.00784 -0.01005 -0.00221 3.04840 D25 3.05135 -0.00045 0.00419 -0.00980 -0.00561 3.04574 D26 0.94566 -0.00040 0.00449 -0.00973 -0.00524 0.94042 D27 -1.13536 -0.00048 0.00430 -0.01016 -0.00586 -1.14122 D28 0.84531 0.00023 -0.00594 0.02011 0.01417 0.85948 D29 -1.25008 0.00002 -0.00726 0.02068 0.01343 -1.23665 D30 2.91434 0.00031 -0.00395 0.01919 0.01524 2.92958 D31 -1.08369 -0.00002 0.01227 -0.02227 -0.01000 -1.09369 D32 -3.10576 -0.00035 0.00954 -0.02085 -0.01131 -3.11706 D33 1.08019 -0.00032 0.00876 -0.02099 -0.01222 1.06798 D34 1.04809 0.00017 0.01121 -0.01534 -0.00413 1.04396 D35 -0.97398 -0.00016 0.00848 -0.01391 -0.00544 -0.97942 D36 -3.07121 -0.00013 0.00770 -0.01406 -0.00635 -3.07756 D37 3.05074 0.00051 0.01426 -0.01701 -0.00275 3.04799 D38 1.02867 0.00018 0.01153 -0.01559 -0.00406 1.02461 D39 -1.06856 0.00021 0.01076 -0.01573 -0.00497 -1.07353 D40 -1.26233 0.00037 0.00439 0.00763 0.01203 -1.25030 D41 0.90514 0.00008 0.00764 -0.00130 0.00634 0.91148 D42 2.95104 0.00035 0.00566 0.00507 0.01073 2.96177 D43 0.91082 -0.00008 0.00154 0.00715 0.00868 0.91950 D44 3.07829 -0.00037 0.00478 -0.00179 0.00299 3.08128 D45 -1.15899 -0.00010 0.00280 0.00458 0.00738 -1.15162 D46 2.92263 0.00033 0.00448 0.00583 0.01030 2.93293 D47 -1.19309 0.00004 0.00772 -0.00311 0.00461 -1.18847 D48 0.85281 0.00031 0.00574 0.00326 0.00900 0.86181 D49 3.13591 -0.00006 0.00126 -0.00554 -0.00428 3.13163 D50 1.00221 -0.00011 0.00252 -0.00758 -0.00506 0.99715 D51 -1.04539 0.00005 0.00007 -0.00212 -0.00205 -1.04744 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.155818 0.001800 NO RMS Displacement 0.042853 0.001200 NO Predicted change in Energy=-1.222588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.007796 -0.065351 -1.700902 2 6 0 -3.054038 -0.014772 -0.610631 3 1 0 -3.531851 0.926934 -0.342107 4 1 0 -3.676141 -0.833874 -0.252841 5 6 0 -1.657171 -0.115119 -0.004887 6 6 0 -0.759561 0.972677 -0.616953 7 1 0 -1.273781 1.930945 -0.521993 8 1 0 -0.684574 0.774764 -1.690851 9 6 0 0.644735 1.132102 -0.039051 10 1 0 0.591603 1.423491 1.010215 11 1 0 1.135442 1.954414 -0.561980 12 6 0 1.518711 -0.095648 -0.177547 13 1 0 1.224701 -0.911312 0.476301 14 1 0 1.553773 -0.461451 -1.203501 15 6 0 -1.730130 -0.014984 1.511028 16 1 0 -2.043551 0.983218 1.815696 17 1 0 -0.763221 -0.227845 1.963078 18 1 0 -2.445725 -0.738674 1.897235 19 8 0 -1.115831 -1.410878 -0.274883 20 1 0 -1.223619 -1.602413 -1.206592 21 8 0 2.863924 0.300554 0.187275 22 8 0 3.699123 -0.690485 0.113594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092423 0.000000 3 H 1.762267 1.089596 0.000000 4 H 1.770365 1.089015 1.768963 0.000000 5 C 2.168670 1.525854 2.171179 2.157390 0.000000 6 C 2.703148 2.497943 2.786257 3.450021 1.537410 7 H 2.895140 2.638746 2.477757 3.672601 2.144939 8 H 2.470478 2.721140 3.154244 3.688504 2.140166 9 C 4.187676 3.914453 4.192590 4.751920 2.618301 10 H 4.745786 4.241042 4.367863 4.990456 2.907703 11 H 4.747949 4.629449 4.784107 5.569690 3.520228 12 C 4.776065 4.593923 5.155670 5.247584 3.180632 13 H 4.834242 4.504754 5.164662 4.955391 3.028309 14 H 4.605673 4.667220 5.341647 5.328645 3.444820 15 C 3.457088 2.500833 2.750913 2.751141 1.520969 16 H 3.794170 2.811428 2.621893 3.200941 2.161054 17 H 4.299915 3.452132 3.783214 3.709808 2.164426 18 H 3.703495 2.680199 2.994758 2.479076 2.151443 19 O 2.724611 2.412153 3.362594 2.624616 1.430014 20 H 2.406282 2.495237 3.531695 2.741380 1.960640 21 O 6.178689 5.979829 6.448143 6.652299 4.544229 22 O 6.976099 6.825414 7.423659 7.385754 5.388411 6 7 8 9 10 6 C 0.000000 7 H 1.091657 0.000000 8 H 1.094554 1.746467 0.000000 9 C 1.526904 2.133562 2.150161 0.000000 10 H 2.162534 2.466745 3.056997 1.090271 0.000000 11 H 2.134916 2.409669 2.445072 1.091075 1.746264 12 C 2.554392 3.467525 2.811079 1.513401 2.139647 13 H 2.946509 3.913748 3.344357 2.185747 2.477333 14 H 2.784291 3.766042 2.603063 2.172948 3.062567 15 C 2.538855 2.850977 3.459612 3.059173 2.776773 16 H 2.750732 2.637332 3.766450 3.269425 2.790461 17 H 2.845669 3.331159 3.789803 2.800057 2.338890 18 H 3.477501 3.788533 4.273933 4.098775 3.832378 19 O 2.434189 3.354667 2.639693 3.101928 3.549712 20 H 2.682185 3.599418 2.485166 3.511620 4.167176 21 O 3.772026 4.503536 4.042780 2.380650 2.664894 22 O 4.814528 5.657353 4.961832 3.560114 3.863872 11 12 13 14 15 11 H 0.000000 12 C 2.120716 0.000000 13 H 3.049324 1.085941 0.000000 14 H 2.534355 1.089780 1.769858 0.000000 15 C 4.048135 3.662344 3.256546 4.283926 0.000000 16 H 4.086876 4.222165 4.008079 4.913589 1.089708 17 H 3.839674 3.131608 2.574776 3.930682 1.088380 18 H 5.111283 4.520504 3.939656 5.068274 1.088558 19 O 4.059045 2.946204 2.508373 2.981699 2.348480 20 H 4.316447 3.293880 3.050249 3.002617 3.187780 21 O 2.506848 1.449024 2.058933 2.057038 4.791369 22 O 3.744911 2.278770 2.510595 2.527790 5.646762 16 17 18 19 20 16 H 0.000000 17 H 1.768513 0.000000 18 H 1.770115 1.759574 0.000000 19 O 3.311024 2.555851 2.634117 0.000000 20 H 4.061035 3.485429 3.445770 0.957280 0.000000 21 O 5.215467 4.072943 5.674181 4.356724 4.719339 22 O 6.219063 4.852540 6.398661 4.884022 5.177634 21 22 21 O 0.000000 22 O 1.298132 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.029826 0.077457 -1.644774 2 6 0 -3.054664 0.032799 -0.553547 3 1 0 -3.527636 0.946458 -0.194737 4 1 0 -3.669161 -0.815756 -0.256389 5 6 0 -1.646110 -0.116747 0.013764 6 6 0 -0.761307 1.022248 -0.518629 7 1 0 -1.274096 1.967437 -0.330535 8 1 0 -0.707323 0.918772 -1.606943 9 6 0 0.653984 1.133927 0.043434 10 1 0 0.621316 1.332717 1.114931 11 1 0 1.133862 1.999762 -0.415358 12 6 0 1.525755 -0.075114 -0.218520 13 1 0 1.245104 -0.945281 0.367408 14 1 0 1.540857 -0.350107 -1.272926 15 6 0 -1.689326 -0.149165 1.533774 16 1 0 -1.997257 0.818002 1.930296 17 1 0 -0.713603 -0.398389 1.946599 18 1 0 -2.396790 -0.905357 1.869372 19 8 0 -1.109456 -1.382842 -0.378595 20 1 0 -1.235423 -1.492761 -1.321163 21 8 0 2.877656 0.290863 0.153093 22 8 0 3.711799 -0.688099 -0.022928 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4853279 0.7170339 0.6924583 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 488.7163666487 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 = 488.7011983929 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.015690 0.003314 -0.002071 Ang= 1.85 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) = -462.045098386 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 -0.000055828 -0.000070252 -0.000320040 2 6 -0.000054535 0.000260289 -0.000198576 3 1 -0.000179012 0.000354380 0.000088255 4 1 -0.000107984 -0.000250353 0.000212305 5 6 0.000192970 -0.000010052 -0.000122762 6 6 -0.000017507 -0.000330055 -0.000274522 7 1 -0.000162576 0.000285547 0.000079207 8 1 -0.000067427 -0.000097113 -0.000497349 9 6 0.000108865 -0.000120916 0.000439492 10 1 0.000033136 -0.000026402 0.000578655 11 1 0.000078252 0.000419421 -0.000194250 12 6 0.000066755 -0.000562748 0.000381974 13 1 -0.000170363 -0.000334250 0.000055954 14 1 0.000026899 -0.000224172 -0.000516930 15 6 0.000299699 0.000135157 -0.000106737 16 1 -0.000137686 0.000297038 0.000033018 17 1 0.000501136 -0.000007371 0.000107986 18 1 -0.000233421 -0.000266683 0.000162591 19 8 -0.000112490 -0.000280621 0.001063203 20 1 -0.000044738 -0.000102330 -0.001021809 21 8 -0.000726707 0.002540145 0.000273494 22 8 0.000762562 -0.001608661 -0.000223158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540145 RMS 0.000492651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731752 RMS 0.000325278 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= -7.14D-05 DEPred=-1.22D-04 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 8.4853D-01 5.2958D-01 Trust test= 5.84D-01 RLast= 1.77D-01 DXMaxT set to 5.30D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00264 0.00285 0.00361 0.00428 0.00565 Eigenvalues --- 0.00789 0.00960 0.03294 0.03493 0.04334 Eigenvalues --- 0.04699 0.04882 0.05200 0.05445 0.05511 Eigenvalues --- 0.05554 0.05572 0.05655 0.06015 0.06730 Eigenvalues --- 0.08615 0.09074 0.11264 0.12399 0.12752 Eigenvalues --- 0.13480 0.15765 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16021 0.16532 0.16688 Eigenvalues --- 0.21851 0.22445 0.25531 0.26189 0.28038 Eigenvalues --- 0.28948 0.29401 0.29958 0.31399 0.33737 Eigenvalues --- 0.33955 0.33994 0.34061 0.34211 0.34237 Eigenvalues --- 0.34270 0.34328 0.34361 0.34424 0.34858 Eigenvalues --- 0.35405 0.37219 0.38656 0.54212 0.54972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.25153291D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56360 0.25982 0.17659 Iteration 1 RMS(Cart)= 0.01327417 RMS(Int)= 0.00005879 Iteration 2 RMS(Cart)= 0.00011003 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 0.00032 0.00010 0.00071 0.00080 2.06518 R2 2.05904 0.00041 0.00026 0.00068 0.00094 2.05998 R3 2.05794 0.00032 0.00017 0.00059 0.00077 2.05871 R4 2.88345 0.00047 -0.00109 0.00263 0.00154 2.88499 R5 2.90528 -0.00013 -0.00171 0.00166 -0.00005 2.90523 R6 2.87422 0.00019 -0.00083 0.00164 0.00081 2.87503 R7 2.70233 0.00028 0.00159 -0.00055 0.00104 2.70337 R8 2.06293 0.00033 0.00027 0.00056 0.00083 2.06376 R9 2.06841 0.00050 0.00017 0.00089 0.00107 2.06948 R10 2.88543 0.00048 0.00024 0.00071 0.00095 2.88638 R11 2.06031 0.00055 0.00010 0.00109 0.00119 2.06151 R12 2.06183 0.00044 0.00015 0.00090 0.00105 2.06288 R13 2.85991 0.00013 -0.00071 0.00126 0.00055 2.86047 R14 2.05213 0.00033 -0.00033 0.00126 0.00094 2.05307 R15 2.05939 0.00056 0.00015 0.00100 0.00115 2.06054 R16 2.73826 0.00030 0.00238 -0.00124 0.00114 2.73940 R17 2.05925 0.00032 0.00020 0.00058 0.00078 2.06003 R18 2.05674 0.00049 0.00022 0.00083 0.00105 2.05779 R19 2.05708 0.00039 0.00016 0.00073 0.00089 2.05796 R20 1.80900 0.00102 0.00049 0.00101 0.00150 1.81050 R21 2.45311 0.00173 0.00311 -0.00054 0.00257 2.45569 A1 1.88025 -0.00003 0.00022 -0.00014 0.00009 1.88033 A2 1.89363 0.00003 0.00043 -0.00048 -0.00005 1.89358 A3 1.93308 0.00013 0.00001 0.00066 0.00067 1.93375 A4 1.89503 0.00005 0.00013 -0.00025 -0.00013 1.89491 A5 1.93955 0.00002 -0.00049 0.00081 0.00032 1.93987 A6 1.92098 -0.00020 -0.00027 -0.00063 -0.00090 1.92008 A7 1.90701 0.00003 0.00022 0.00016 0.00038 1.90739 A8 1.92562 0.00034 0.00089 0.00000 0.00089 1.92651 A9 1.90836 -0.00015 -0.00062 0.00174 0.00112 1.90948 A10 1.95867 -0.00052 -0.00051 -0.00211 -0.00262 1.95604 A11 1.92297 0.00034 0.00059 0.00025 0.00084 1.92380 A12 1.84003 -0.00002 -0.00060 0.00006 -0.00054 1.83949 A13 1.88751 0.00000 -0.00100 -0.00037 -0.00137 1.88614 A14 1.87828 0.00013 0.00121 0.00083 0.00204 1.88032 A15 2.04897 -0.00033 -0.00087 -0.00119 -0.00206 2.04691 A16 1.85078 -0.00004 0.00052 -0.00009 0.00043 1.85121 A17 1.88457 -0.00008 -0.00132 -0.00028 -0.00160 1.88296 A18 1.90414 0.00034 0.00156 0.00118 0.00274 1.90689 A19 1.92552 -0.00006 0.00070 -0.00049 0.00022 1.92574 A20 1.88696 -0.00025 -0.00081 0.00031 -0.00050 1.88646 A21 1.99520 0.00050 -0.00018 0.00029 0.00010 1.99531 A22 1.85641 0.00010 0.00058 -0.00029 0.00028 1.85669 A23 1.91031 -0.00023 -0.00074 0.00035 -0.00038 1.90993 A24 1.88371 -0.00008 0.00050 -0.00020 0.00029 1.88400 A25 1.98001 0.00021 0.00029 0.00061 0.00091 1.98092 A26 1.95740 0.00018 0.00040 -0.00007 0.00033 1.95773 A27 1.86634 -0.00085 -0.00241 -0.00005 -0.00246 1.86388 A28 1.90014 -0.00015 0.00248 -0.00281 -0.00033 1.89981 A29 1.88087 0.00040 0.00024 0.00124 0.00148 1.88235 A30 1.87437 0.00021 -0.00125 0.00130 0.00005 1.87442 A31 1.93132 -0.00008 -0.00022 -0.00014 -0.00036 1.93096 A32 1.93743 -0.00014 -0.00072 0.00032 -0.00040 1.93703 A33 1.91917 0.00009 -0.00051 0.00094 0.00044 1.91961 A34 1.89499 0.00007 0.00052 -0.00059 -0.00007 1.89492 A35 1.89729 0.00001 0.00050 -0.00046 0.00004 1.89733 A36 1.88245 0.00006 0.00048 -0.00011 0.00037 1.88282 A37 1.89910 -0.00011 -0.00233 0.00195 -0.00038 1.89872 A38 1.95439 -0.00115 -0.00427 0.00138 -0.00289 1.95150 D1 0.96008 0.00031 0.00695 -0.00078 0.00617 0.96625 D2 3.12134 -0.00011 0.00706 -0.00333 0.00373 3.12507 D3 -1.14581 -0.00003 0.00648 -0.00225 0.00423 -1.14158 D4 -1.12925 0.00024 0.00698 -0.00157 0.00541 -1.12384 D5 1.03201 -0.00018 0.00709 -0.00412 0.00297 1.03497 D6 3.04805 -0.00010 0.00651 -0.00304 0.00347 3.05151 D7 3.05404 0.00029 0.00732 -0.00136 0.00596 3.06000 D8 -1.06788 -0.00012 0.00743 -0.00391 0.00351 -1.06437 D9 0.94816 -0.00004 0.00684 -0.00283 0.00401 0.95217 D10 0.90064 0.00001 -0.01185 -0.00293 -0.01478 0.88586 D11 -1.09172 -0.00001 -0.01257 -0.00306 -0.01563 -1.10735 D12 3.03678 -0.00033 -0.01504 -0.00447 -0.01950 3.01727 D13 -1.24100 -0.00009 -0.01279 -0.00162 -0.01441 -1.25541 D14 3.04982 -0.00010 -0.01351 -0.00174 -0.01525 3.03456 D15 0.89513 -0.00042 -0.01598 -0.00315 -0.01913 0.87600 D16 2.99758 0.00005 -0.01212 -0.00054 -0.01265 2.98493 D17 1.00522 0.00003 -0.01283 -0.00066 -0.01349 0.99173 D18 -1.14946 -0.00029 -0.01530 -0.00207 -0.01737 -1.16683 D19 -1.17892 0.00004 0.00364 0.00327 0.00690 -1.17201 D20 2.99895 0.00010 0.00360 0.00389 0.00750 3.00644 D21 0.91731 0.00005 0.00379 0.00321 0.00701 0.92431 D22 0.95218 -0.00005 0.00420 0.00200 0.00621 0.95838 D23 -1.15315 0.00001 0.00417 0.00263 0.00680 -1.14635 D24 3.04840 -0.00004 0.00436 0.00195 0.00631 3.05471 D25 3.04574 0.00005 0.00426 0.00117 0.00543 3.05117 D26 0.94042 0.00011 0.00423 0.00180 0.00603 0.94644 D27 -1.14122 0.00007 0.00442 0.00112 0.00554 -1.13569 D28 0.85948 0.00001 -0.00876 0.01231 0.00356 0.86303 D29 -1.23665 -0.00014 -0.00900 0.01087 0.00187 -1.23478 D30 2.92958 0.00032 -0.00836 0.01323 0.00487 2.93445 D31 -1.09369 0.00023 0.00967 0.01123 0.02091 -1.07278 D32 -3.11706 0.00028 0.00906 0.01167 0.02074 -3.09633 D33 1.06798 0.00024 0.00913 0.01153 0.02066 1.08863 D34 1.04396 -0.00007 0.00665 0.00966 0.01631 1.06027 D35 -0.97942 -0.00002 0.00604 0.01010 0.01614 -0.96327 D36 -3.07756 -0.00006 0.00611 0.00996 0.01606 -3.06150 D37 3.04799 0.00001 0.00738 0.01001 0.01739 3.06538 D38 1.02461 0.00006 0.00676 0.01045 0.01722 1.04183 D39 -1.07353 0.00002 0.00683 0.01031 0.01714 -1.05639 D40 -1.25030 -0.00008 -0.00335 0.00369 0.00035 -1.24995 D41 0.91148 0.00002 0.00054 0.00034 0.00088 0.91236 D42 2.96177 -0.00015 -0.00223 0.00184 -0.00039 2.96138 D43 0.91950 0.00002 -0.00312 0.00354 0.00042 0.91991 D44 3.08128 0.00012 0.00077 0.00019 0.00095 3.08223 D45 -1.15162 -0.00004 -0.00201 0.00168 -0.00032 -1.15194 D46 2.93293 -0.00003 -0.00256 0.00327 0.00071 2.93364 D47 -1.18847 0.00007 0.00133 -0.00009 0.00124 -1.18723 D48 0.86181 -0.00009 -0.00144 0.00141 -0.00003 0.86178 D49 3.13163 0.00003 0.00241 -0.00291 -0.00049 3.13114 D50 0.99715 0.00004 0.00330 -0.00431 -0.00101 0.99615 D51 -1.04744 -0.00010 0.00092 -0.00233 -0.00141 -1.04885 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.033244 0.001800 NO RMS Displacement 0.013299 0.001200 NO Predicted change in Energy=-3.292948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.022374 -0.063979 -1.697813 2 6 0 -3.060832 -0.007525 -0.607102 3 1 0 -3.528687 0.940124 -0.339937 4 1 0 -3.688074 -0.819516 -0.240941 5 6 0 -1.660624 -0.118426 -0.008908 6 6 0 -0.758151 0.963011 -0.625008 7 1 0 -1.272635 1.922534 -0.539585 8 1 0 -0.675961 0.757614 -1.697549 9 6 0 0.641068 1.126795 -0.034809 10 1 0 0.578204 1.408288 1.017274 11 1 0 1.129850 1.957633 -0.547114 12 6 0 1.524736 -0.093870 -0.177559 13 1 0 1.231832 -0.918401 0.466412 14 1 0 1.571087 -0.450157 -1.207053 15 6 0 -1.722705 -0.015356 1.507725 16 1 0 -2.032721 0.984332 1.812492 17 1 0 -0.752103 -0.228315 1.953097 18 1 0 -2.436678 -0.737566 1.900963 19 8 0 -1.129685 -1.418908 -0.279766 20 1 0 -1.241162 -1.609699 -1.212010 21 8 0 2.863841 0.311885 0.201356 22 8 0 3.706794 -0.674202 0.125541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092848 0.000000 3 H 1.763067 1.090093 0.000000 4 H 1.771008 1.089421 1.769615 0.000000 5 C 2.170191 1.526669 2.172502 2.157758 0.000000 6 C 2.707827 2.498919 2.785257 3.450994 1.537382 7 H 2.889518 2.631983 2.468757 3.666385 2.144219 8 H 2.486095 2.731688 3.164564 3.698902 2.142082 9 C 4.195751 3.913855 4.185069 4.751009 2.617065 10 H 4.743778 4.229150 4.350604 4.974671 2.897630 11 H 4.759411 4.628959 4.772862 5.569443 3.519437 12 C 4.794609 4.606452 5.160678 5.263456 3.189916 13 H 4.848935 4.517642 5.173669 4.971479 3.038452 14 H 4.635716 4.691539 5.356535 5.359905 3.462594 15 C 3.459332 2.502626 2.754699 2.750852 1.521398 16 H 3.794814 2.809845 2.621606 3.195411 2.161488 17 H 4.302358 3.454504 3.785852 3.712580 2.164937 18 H 3.707823 2.685688 3.004790 2.482028 2.152487 19 O 2.725612 2.414224 3.365094 2.627952 1.430564 20 H 2.407898 2.498814 3.534809 2.748589 1.961453 21 O 6.196422 5.988103 6.446091 6.663580 4.549743 22 O 6.998478 6.839736 7.427981 7.405370 5.397790 6 7 8 9 10 6 C 0.000000 7 H 1.092097 0.000000 8 H 1.095119 1.747552 0.000000 9 C 1.527407 2.133133 2.153035 0.000000 10 H 2.163610 2.472623 3.060485 1.090903 0.000000 11 H 2.135390 2.402753 2.454485 1.091630 1.747399 12 C 2.555148 3.467309 2.806860 1.513695 2.140100 13 H 2.948040 3.918583 3.336379 2.187019 2.478742 14 H 2.785888 3.763234 2.597792 2.173907 3.063865 15 C 2.536950 2.854726 3.459326 3.044888 2.749816 16 H 2.750707 2.643903 3.769959 3.252993 2.762072 17 H 2.840057 3.333252 3.782205 2.780112 2.307370 18 H 3.477060 3.793073 4.276094 4.086022 3.804617 19 O 2.435316 3.354575 2.636896 3.110655 3.548554 20 H 2.682668 3.595806 2.481809 3.523776 4.169898 21 O 3.771693 4.500402 4.041623 2.379197 2.663073 22 O 4.814512 5.655099 4.958053 3.559211 3.862645 11 12 13 14 15 11 H 0.000000 12 C 2.121596 0.000000 13 H 3.051100 1.086436 0.000000 14 H 2.535283 1.090388 1.770546 0.000000 15 C 4.031392 3.659538 3.260231 4.290471 0.000000 16 H 4.064100 4.216435 4.011188 4.915572 1.090123 17 H 3.817221 3.121181 2.573411 3.928483 1.088934 18 H 5.096793 4.519668 3.943171 5.079818 1.089028 19 O 4.071609 2.968522 2.526668 3.015379 2.348777 20 H 4.334703 3.319341 3.067685 3.041926 3.189165 21 O 2.505079 1.449626 2.060901 2.058042 4.780177 22 O 3.744284 2.278164 2.510232 2.527300 5.641274 16 17 18 19 20 16 H 0.000000 17 H 1.769255 0.000000 18 H 1.770859 1.760638 0.000000 19 O 3.311885 2.558468 2.632116 0.000000 20 H 4.062410 3.487880 3.446807 0.958075 0.000000 21 O 5.198487 4.054068 5.664408 4.378970 4.747752 22 O 6.207944 4.839477 6.395185 4.910233 5.210228 21 22 21 O 0.000000 22 O 1.299494 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.048878 0.078396 -1.633483 2 6 0 -3.062531 0.043768 -0.541269 3 1 0 -3.522259 0.965940 -0.185526 4 1 0 -3.683006 -0.795802 -0.229869 5 6 0 -1.649379 -0.116843 0.013639 6 6 0 -0.758842 1.012015 -0.530572 7 1 0 -1.269275 1.961173 -0.353844 8 1 0 -0.701366 0.896696 -1.618085 9 6 0 0.653708 1.125801 0.039276 10 1 0 0.615249 1.318653 1.112308 11 1 0 1.132492 1.996355 -0.413006 12 6 0 1.531394 -0.078878 -0.224708 13 1 0 1.251430 -0.954154 0.354824 14 1 0 1.553702 -0.348143 -1.281091 15 6 0 -1.676914 -0.140505 1.534604 16 1 0 -1.977887 0.830363 1.928558 17 1 0 -0.696926 -0.390009 1.938520 18 1 0 -2.383299 -0.892848 1.882430 19 8 0 -1.127396 -1.390323 -0.376610 20 1 0 -1.260332 -1.502745 -1.318733 21 8 0 2.879566 0.293654 0.156169 22 8 0 3.718546 -0.682834 -0.020663 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4918407 0.7148693 0.6907802 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 488.4144790948 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 = 488.3993208696 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002060 -0.000792 0.000522 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045131721 A.U. after 14 cycles NFock= 14 Conv=0.54D-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 0.000019870 -0.000036117 -0.000036085 2 6 0.000031314 0.000003686 -0.000014756 3 1 0.000022188 0.000055404 0.000043078 4 1 -0.000010142 -0.000068635 0.000042172 5 6 0.000159865 -0.000077176 -0.000040780 6 6 -0.000022361 0.000030297 -0.000024050 7 1 -0.000033914 0.000052787 -0.000001127 8 1 -0.000020541 -0.000010340 -0.000081548 9 6 0.000072038 0.000024292 0.000002974 10 1 0.000042410 -0.000008757 0.000014659 11 1 0.000030205 0.000053979 -0.000034348 12 6 -0.000006173 -0.000069903 0.000199638 13 1 -0.000052535 -0.000049959 0.000039317 14 1 -0.000001053 -0.000017503 -0.000167101 15 6 0.000048925 -0.000047998 -0.000020850 16 1 -0.000041898 0.000060458 -0.000013125 17 1 0.000028909 -0.000050965 0.000007646 18 1 -0.000052778 -0.000046745 0.000014270 19 8 -0.000205857 -0.000006605 0.000340103 20 1 0.000063537 0.000075752 -0.000240137 21 8 -0.000419086 0.000686298 0.000021510 22 8 0.000347076 -0.000552250 -0.000051459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686298 RMS 0.000149510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648304 RMS 0.000083675 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= -3.33D-05 DEPred=-3.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 8.9064D-01 2.3135D-01 Trust test= 1.01D+00 RLast= 7.71D-02 DXMaxT set to 5.30D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00286 0.00295 0.00369 0.00436 0.00556 Eigenvalues --- 0.00777 0.00896 0.03299 0.03551 0.04455 Eigenvalues --- 0.04705 0.04905 0.05214 0.05453 0.05498 Eigenvalues --- 0.05565 0.05577 0.05653 0.06028 0.06946 Eigenvalues --- 0.08622 0.09052 0.11270 0.12404 0.12724 Eigenvalues --- 0.13475 0.15918 0.15992 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16141 0.16570 0.16679 Eigenvalues --- 0.21868 0.22795 0.25223 0.25678 0.28128 Eigenvalues --- 0.29114 0.29429 0.30062 0.31877 0.33421 Eigenvalues --- 0.33812 0.33956 0.33999 0.34102 0.34229 Eigenvalues --- 0.34264 0.34319 0.34335 0.34379 0.34570 Eigenvalues --- 0.34997 0.37126 0.39188 0.52895 0.55870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.57965225D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89683 0.03106 0.03792 0.03419 Iteration 1 RMS(Cart)= 0.00483871 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 0.00004 -0.00006 0.00031 0.00025 2.06543 R2 2.05998 0.00005 -0.00005 0.00033 0.00028 2.06026 R3 2.05871 0.00007 -0.00005 0.00036 0.00032 2.05902 R4 2.88499 -0.00007 -0.00035 0.00049 0.00015 2.88513 R5 2.90523 0.00009 -0.00031 0.00078 0.00047 2.90570 R6 2.87503 -0.00002 -0.00023 0.00042 0.00019 2.87521 R7 2.70337 -0.00014 0.00018 -0.00040 -0.00023 2.70315 R8 2.06376 0.00006 -0.00004 0.00034 0.00030 2.06407 R9 2.06948 0.00008 -0.00008 0.00047 0.00039 2.06987 R10 2.88638 0.00003 -0.00007 0.00034 0.00026 2.88665 R11 2.06151 0.00001 -0.00010 0.00033 0.00023 2.06174 R12 2.06288 0.00007 -0.00008 0.00045 0.00037 2.06325 R13 2.86047 -0.00007 -0.00019 0.00015 -0.00004 2.86043 R14 2.05307 0.00008 -0.00015 0.00055 0.00040 2.05347 R15 2.06054 0.00016 -0.00009 0.00072 0.00063 2.06116 R16 2.73940 -0.00004 0.00030 -0.00034 -0.00004 2.73936 R17 2.06003 0.00006 -0.00004 0.00035 0.00030 2.06034 R18 2.05779 0.00004 -0.00007 0.00033 0.00027 2.05805 R19 2.05796 0.00007 -0.00006 0.00040 0.00034 2.05830 R20 1.81050 0.00021 -0.00006 0.00066 0.00060 1.81110 R21 2.45569 0.00065 0.00029 0.00093 0.00122 2.45691 A1 1.88033 0.00005 0.00003 0.00033 0.00036 1.88069 A2 1.89358 0.00002 0.00008 -0.00006 0.00002 1.89359 A3 1.93375 -0.00001 -0.00007 0.00014 0.00008 1.93383 A4 1.89491 0.00005 0.00004 0.00016 0.00020 1.89510 A5 1.93987 -0.00006 -0.00012 -0.00011 -0.00023 1.93964 A6 1.92008 -0.00004 0.00004 -0.00044 -0.00040 1.91968 A7 1.90739 -0.00006 0.00001 -0.00028 -0.00027 1.90712 A8 1.92651 -0.00001 0.00008 -0.00026 -0.00018 1.92633 A9 1.90948 -0.00001 -0.00020 -0.00003 -0.00023 1.90925 A10 1.95604 0.00008 0.00017 0.00026 0.00043 1.95648 A11 1.92380 0.00005 -0.00001 0.00058 0.00057 1.92438 A12 1.83949 -0.00005 -0.00006 -0.00028 -0.00034 1.83915 A13 1.88614 0.00002 -0.00001 0.00028 0.00027 1.88642 A14 1.88032 -0.00004 0.00000 -0.00027 -0.00027 1.88005 A15 2.04691 0.00000 0.00000 -0.00027 -0.00026 2.04665 A16 1.85121 -0.00001 0.00006 -0.00015 -0.00008 1.85112 A17 1.88296 0.00000 -0.00004 0.00013 0.00009 1.88305 A18 1.90689 0.00002 -0.00001 0.00028 0.00027 1.90715 A19 1.92574 0.00008 0.00010 0.00020 0.00030 1.92604 A20 1.88646 0.00002 -0.00007 0.00032 0.00025 1.88671 A21 1.99531 -0.00012 -0.00009 -0.00050 -0.00059 1.99472 A22 1.85669 -0.00002 0.00009 0.00000 0.00008 1.85677 A23 1.90993 -0.00002 -0.00009 -0.00041 -0.00050 1.90944 A24 1.88400 0.00007 0.00008 0.00044 0.00052 1.88452 A25 1.98092 -0.00001 -0.00004 0.00014 0.00010 1.98102 A26 1.95773 -0.00001 0.00004 -0.00023 -0.00019 1.95754 A27 1.86388 -0.00009 -0.00019 -0.00040 -0.00058 1.86330 A28 1.89981 0.00001 0.00047 -0.00052 -0.00006 1.89976 A29 1.88235 0.00007 -0.00010 0.00082 0.00071 1.88306 A30 1.87442 0.00002 -0.00021 0.00026 0.00005 1.87447 A31 1.93096 -0.00004 0.00000 -0.00021 -0.00022 1.93074 A32 1.93703 0.00000 -0.00009 0.00015 0.00006 1.93709 A33 1.91961 -0.00002 -0.00013 0.00005 -0.00008 1.91953 A34 1.89492 0.00004 0.00010 0.00025 0.00035 1.89527 A35 1.89733 0.00002 0.00009 -0.00015 -0.00007 1.89726 A36 1.88282 0.00000 0.00005 -0.00009 -0.00004 1.88277 A37 1.89872 -0.00013 -0.00038 -0.00023 -0.00061 1.89812 A38 1.95150 -0.00023 -0.00048 -0.00048 -0.00096 1.95054 D1 0.96625 0.00000 0.00057 0.00148 0.00204 0.96830 D2 3.12507 0.00005 0.00084 0.00145 0.00229 3.12736 D3 -1.14158 -0.00001 0.00069 0.00095 0.00164 -1.13993 D4 -1.12384 -0.00002 0.00065 0.00104 0.00169 -1.12215 D5 1.03497 0.00004 0.00092 0.00102 0.00193 1.03691 D6 3.05151 -0.00003 0.00077 0.00052 0.00129 3.05280 D7 3.06000 -0.00001 0.00065 0.00120 0.00185 3.06185 D8 -1.06437 0.00005 0.00092 0.00118 0.00210 -1.06227 D9 0.95217 -0.00002 0.00077 0.00068 0.00145 0.95362 D10 0.88586 -0.00001 -0.00011 -0.00190 -0.00201 0.88385 D11 -1.10735 0.00001 -0.00018 -0.00173 -0.00191 -1.10926 D12 3.01727 0.00001 -0.00017 -0.00168 -0.00185 3.01542 D13 -1.25541 -0.00001 -0.00033 -0.00155 -0.00188 -1.25730 D14 3.03456 0.00001 -0.00040 -0.00138 -0.00178 3.03278 D15 0.87600 0.00001 -0.00039 -0.00134 -0.00173 0.87428 D16 2.98493 -0.00003 -0.00035 -0.00175 -0.00210 2.98283 D17 0.99173 -0.00001 -0.00042 -0.00158 -0.00200 0.98972 D18 -1.16683 -0.00001 -0.00041 -0.00153 -0.00194 -1.16878 D19 -1.17201 0.00000 -0.00004 -0.00075 -0.00078 -1.17280 D20 3.00644 -0.00002 -0.00010 -0.00102 -0.00112 3.00533 D21 0.92431 -0.00001 -0.00002 -0.00103 -0.00105 0.92326 D22 0.95838 -0.00003 0.00015 -0.00110 -0.00095 0.95743 D23 -1.14635 -0.00005 0.00009 -0.00138 -0.00129 -1.14764 D24 3.05471 -0.00004 0.00017 -0.00139 -0.00122 3.05349 D25 3.05117 0.00005 0.00020 -0.00042 -0.00023 3.05094 D26 0.94644 0.00002 0.00013 -0.00070 -0.00057 0.94588 D27 -1.13569 0.00003 0.00021 -0.00071 -0.00050 -1.13619 D28 0.86303 0.00007 -0.00189 0.00976 0.00787 0.87090 D29 -1.23478 0.00013 -0.00177 0.00976 0.00799 -1.22679 D30 2.93445 0.00003 -0.00193 0.00929 0.00736 2.94181 D31 -1.07278 -0.00001 -0.00041 -0.00544 -0.00585 -1.07863 D32 -3.09633 -0.00004 -0.00052 -0.00573 -0.00626 -3.10259 D33 1.08863 -0.00007 -0.00052 -0.00620 -0.00671 1.08192 D34 1.06027 0.00002 -0.00045 -0.00515 -0.00560 1.05468 D35 -0.96327 -0.00002 -0.00056 -0.00544 -0.00601 -0.96928 D36 -3.06150 -0.00004 -0.00055 -0.00591 -0.00646 -3.06796 D37 3.06538 0.00002 -0.00040 -0.00511 -0.00551 3.05987 D38 1.04183 -0.00001 -0.00052 -0.00540 -0.00592 1.03591 D39 -1.05639 -0.00004 -0.00051 -0.00587 -0.00637 -1.06277 D40 -1.24995 0.00000 -0.00054 0.00045 -0.00009 -1.25004 D41 0.91236 0.00001 0.00009 -0.00033 -0.00024 0.91213 D42 2.96138 -0.00002 -0.00026 -0.00038 -0.00064 2.96074 D43 0.91991 0.00000 -0.00054 0.00003 -0.00051 0.91940 D44 3.08223 0.00001 0.00009 -0.00075 -0.00066 3.08157 D45 -1.15194 -0.00002 -0.00026 -0.00080 -0.00107 -1.15301 D46 2.93364 0.00000 -0.00044 0.00005 -0.00039 2.93325 D47 -1.18723 0.00001 0.00019 -0.00073 -0.00054 -1.18777 D48 0.86178 -0.00002 -0.00016 -0.00078 -0.00095 0.86084 D49 3.13114 -0.00001 0.00047 -0.00217 -0.00171 3.12943 D50 0.99615 0.00001 0.00068 -0.00257 -0.00189 0.99425 D51 -1.04885 -0.00005 0.00030 -0.00252 -0.00222 -1.05107 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.015653 0.001800 NO RMS Displacement 0.004840 0.001200 NO Predicted change in Energy=-2.970910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.025127 -0.063777 -1.696492 2 6 0 -3.061111 -0.007138 -0.605574 3 1 0 -3.527899 0.940834 -0.337079 4 1 0 -3.687680 -0.819141 -0.237789 5 6 0 -1.659594 -0.118670 -0.010371 6 6 0 -0.758847 0.964396 -0.626756 7 1 0 -1.274343 1.923492 -0.540597 8 1 0 -0.677469 0.759396 -1.699648 9 6 0 0.640747 1.129277 -0.037391 10 1 0 0.578636 1.415824 1.013497 11 1 0 1.130951 1.956950 -0.553861 12 6 0 1.521861 -0.093926 -0.173837 13 1 0 1.227461 -0.914623 0.474696 14 1 0 1.566976 -0.455851 -1.201770 15 6 0 -1.718951 -0.018541 1.506668 16 1 0 -2.028100 0.980878 1.813762 17 1 0 -0.747626 -0.233095 1.950040 18 1 0 -2.432843 -0.741203 1.899720 19 8 0 -1.129360 -1.418682 -0.284214 20 1 0 -1.236727 -1.604773 -1.218214 21 8 0 2.861745 0.312065 0.201973 22 8 0 3.702323 -0.677396 0.132940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092980 0.000000 3 H 1.763527 1.090244 0.000000 4 H 1.771261 1.089588 1.770000 0.000000 5 C 2.170415 1.526748 2.172522 2.157664 0.000000 6 C 2.708783 2.498949 2.784262 3.451139 1.537630 7 H 2.889737 2.631368 2.466891 3.665777 2.144757 8 H 2.487795 2.732457 3.164564 3.700024 2.142247 9 C 4.196979 3.913825 4.183651 4.750976 2.617187 10 H 4.745564 4.230127 4.348943 4.976167 2.900457 11 H 4.760455 4.629655 4.773297 5.570080 3.520045 12 C 4.795257 4.604081 5.157271 5.260165 3.185747 13 H 4.850000 4.514683 5.168669 4.967430 3.033795 14 H 4.635287 4.687855 5.353145 5.354684 3.455991 15 C 3.459534 2.502616 2.755375 2.749542 1.521497 16 H 3.795689 2.810066 2.622426 3.194235 2.161541 17 H 4.302659 3.454624 3.786679 3.711328 2.165176 18 H 3.707081 2.685157 3.005273 2.479845 2.152651 19 O 2.724745 2.413999 3.364981 2.628042 1.430444 20 H 2.408691 2.501228 3.536380 2.754200 1.961174 21 O 6.196830 5.986172 6.443095 6.660930 4.546771 22 O 6.998710 6.836570 7.423995 7.400654 5.392853 6 7 8 9 10 6 C 0.000000 7 H 1.092257 0.000000 8 H 1.095328 1.747792 0.000000 9 C 1.527547 2.133439 2.153510 0.000000 10 H 2.164042 2.471127 3.061022 1.091023 0.000000 11 H 2.135840 2.405563 2.453028 1.091826 1.747707 12 C 2.554762 3.467455 2.809503 1.513673 2.139808 13 H 2.947766 3.917236 3.340489 2.187234 2.478359 14 H 2.785174 3.764507 2.600430 2.174008 3.063885 15 C 2.537609 2.856652 3.459816 3.044631 2.753094 16 H 2.750891 2.645690 3.770584 3.251389 2.761281 17 H 2.841476 3.336401 3.782880 2.780921 2.314091 18 H 3.477701 3.794452 4.276515 4.086324 3.808827 19 O 2.435914 3.355128 2.636605 3.112282 3.554677 20 H 2.679332 3.592942 2.476660 3.520552 4.171341 21 O 3.771076 4.500592 4.042562 2.378648 2.662601 22 O 4.814006 5.655570 4.960376 3.558979 3.861913 11 12 13 14 15 11 H 0.000000 12 C 2.122103 0.000000 13 H 3.051750 1.086650 0.000000 14 H 2.536043 1.090721 1.770954 0.000000 15 C 4.033644 3.651389 3.247964 4.280676 0.000000 16 H 4.066688 4.208084 3.998087 4.907361 1.090284 17 H 3.820323 3.111397 2.557751 3.916747 1.089075 18 H 5.099089 4.512015 3.931741 5.069439 1.089207 19 O 4.071439 2.965828 2.526781 3.006523 2.348461 20 H 4.328180 3.314089 3.068301 3.030023 3.189616 21 O 2.504512 1.449604 2.061559 2.058305 4.774338 22 O 3.744787 2.277930 2.509585 2.527893 5.631291 16 17 18 19 20 16 H 0.000000 17 H 1.769722 0.000000 18 H 1.771093 1.760869 0.000000 19 O 3.311665 2.557973 2.632035 0.000000 20 H 4.062602 3.486911 3.449341 0.958391 0.000000 21 O 5.191894 4.047283 5.659009 4.377304 4.742223 22 O 6.197805 4.827143 6.384813 4.905985 5.203832 21 22 21 O 0.000000 22 O 1.300142 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.053005 0.090891 -1.628019 2 6 0 -3.062873 0.047718 -0.535936 3 1 0 -3.521326 0.967098 -0.170979 4 1 0 -3.682043 -0.794638 -0.228906 5 6 0 -1.647784 -0.117276 0.012933 6 6 0 -0.759924 1.017778 -0.523409 7 1 0 -1.271395 1.964863 -0.337796 8 1 0 -0.704528 0.911576 -1.612168 9 6 0 0.653629 1.128575 0.044916 10 1 0 0.617124 1.317996 1.118750 11 1 0 1.132959 2.000068 -0.405446 12 6 0 1.528912 -0.076823 -0.223600 13 1 0 1.248491 -0.953367 0.354191 14 1 0 1.548829 -0.343407 -1.281053 15 6 0 -1.670782 -0.156039 1.533762 16 1 0 -1.970623 0.811095 1.938073 17 1 0 -0.689577 -0.409890 1.932360 18 1 0 -2.376477 -0.911758 1.876186 19 8 0 -1.126701 -1.386721 -0.390988 20 1 0 -1.256649 -1.486822 -1.335238 21 8 0 2.878142 0.293551 0.155550 22 8 0 3.714953 -0.685243 -0.023556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4880124 0.7159301 0.6915621 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 488.4820606176 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 = 488.4668878272 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004083 -0.000298 -0.000030 Ang= -0.47 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) = -462.045134633 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.000014724 -0.000008890 0.000058946 2 6 -0.000031287 -0.000018853 0.000024646 3 1 0.000033708 -0.000036557 -0.000000977 4 1 0.000032299 0.000023339 -0.000029851 5 6 0.000050648 0.000021304 -0.000005072 6 6 -0.000030676 0.000014479 0.000017433 7 1 0.000009437 -0.000058973 -0.000008706 8 1 0.000002994 0.000012483 0.000047595 9 6 -0.000020213 0.000019226 -0.000014679 10 1 -0.000017378 -0.000015048 -0.000053815 11 1 -0.000021983 -0.000061661 0.000026213 12 6 0.000035260 0.000005453 -0.000019000 13 1 0.000064227 0.000067951 -0.000049648 14 1 0.000009371 0.000026374 0.000054538 15 6 0.000021765 0.000017232 0.000005810 16 1 0.000001812 -0.000042201 -0.000013929 17 1 -0.000060346 0.000013579 -0.000017280 18 1 0.000031258 0.000027992 -0.000027584 19 8 -0.000183229 -0.000019667 -0.000047064 20 1 0.000089489 0.000070768 0.000067510 21 8 -0.000118420 0.000021246 -0.000027402 22 8 0.000086538 -0.000079576 0.000012314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183229 RMS 0.000045991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121316 RMS 0.000037770 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= -2.91D-06 DEPred=-2.97D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.9064D-01 7.3986D-02 Trust test= 9.80D-01 RLast= 2.47D-02 DXMaxT set to 5.30D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00335 0.00419 0.00431 0.00483 Eigenvalues --- 0.00612 0.00814 0.03321 0.03566 0.04468 Eigenvalues --- 0.04705 0.04911 0.05236 0.05455 0.05500 Eigenvalues --- 0.05565 0.05581 0.05652 0.06052 0.06850 Eigenvalues --- 0.08622 0.09045 0.11319 0.12496 0.12921 Eigenvalues --- 0.13498 0.15885 0.15954 0.16000 0.16000 Eigenvalues --- 0.16007 0.16026 0.16079 0.16642 0.16684 Eigenvalues --- 0.21997 0.22863 0.24860 0.27205 0.28124 Eigenvalues --- 0.29155 0.29623 0.30094 0.31861 0.33722 Eigenvalues --- 0.33955 0.33996 0.34078 0.34227 0.34262 Eigenvalues --- 0.34315 0.34319 0.34365 0.34427 0.34783 Eigenvalues --- 0.36516 0.38732 0.40045 0.51497 0.55650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.06323228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05185 0.04359 -0.05191 -0.02702 -0.01651 Iteration 1 RMS(Cart)= 0.00291510 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06543 -0.00006 0.00008 -0.00012 -0.00004 2.06540 R2 2.06026 -0.00005 0.00008 -0.00007 0.00001 2.06028 R3 2.05902 -0.00005 0.00007 -0.00005 0.00002 2.05904 R4 2.88513 -0.00007 0.00026 -0.00032 -0.00006 2.88507 R5 2.90570 -0.00003 0.00018 -0.00005 0.00013 2.90583 R6 2.87521 -0.00005 0.00017 -0.00024 -0.00007 2.87514 R7 2.70315 -0.00009 -0.00007 -0.00051 -0.00057 2.70258 R8 2.06407 -0.00006 0.00007 -0.00010 -0.00003 2.06404 R9 2.06987 -0.00005 0.00011 -0.00002 0.00008 2.06995 R10 2.88665 -0.00001 0.00008 -0.00004 0.00004 2.88668 R11 2.06174 -0.00005 0.00012 -0.00012 0.00000 2.06173 R12 2.06325 -0.00007 0.00011 -0.00011 0.00000 2.06325 R13 2.86043 0.00002 0.00012 -0.00008 0.00004 2.86046 R14 2.05347 -0.00010 0.00014 -0.00016 -0.00001 2.05346 R15 2.06116 -0.00006 0.00013 0.00006 0.00019 2.06135 R16 2.73936 -0.00005 -0.00012 -0.00035 -0.00047 2.73888 R17 2.06034 -0.00004 0.00007 -0.00005 0.00003 2.06036 R18 2.05805 -0.00006 0.00009 -0.00012 -0.00003 2.05803 R19 2.05830 -0.00005 0.00009 -0.00005 0.00004 2.05834 R20 1.81110 -0.00009 0.00013 0.00000 0.00013 1.81123 R21 2.45691 0.00012 0.00001 0.00054 0.00055 2.45746 A1 1.88069 0.00002 0.00001 0.00033 0.00033 1.88102 A2 1.89359 0.00000 -0.00005 -0.00003 -0.00008 1.89352 A3 1.93383 -0.00003 0.00007 -0.00020 -0.00013 1.93369 A4 1.89510 0.00001 -0.00001 0.00029 0.00028 1.89538 A5 1.93964 -0.00002 0.00007 -0.00023 -0.00016 1.93948 A6 1.91968 0.00001 -0.00008 -0.00013 -0.00022 1.91947 A7 1.90712 -0.00001 0.00000 -0.00031 -0.00031 1.90681 A8 1.92633 -0.00001 -0.00001 -0.00030 -0.00031 1.92601 A9 1.90925 -0.00002 0.00016 -0.00047 -0.00031 1.90894 A10 1.95648 0.00001 -0.00018 0.00040 0.00022 1.95670 A11 1.92438 0.00001 0.00005 0.00060 0.00064 1.92502 A12 1.83915 0.00001 -0.00001 0.00009 0.00007 1.83923 A13 1.88642 -0.00007 -0.00001 -0.00035 -0.00037 1.88605 A14 1.88005 -0.00001 0.00006 -0.00004 0.00003 1.88008 A15 2.04665 0.00012 -0.00014 0.00050 0.00036 2.04701 A16 1.85112 0.00002 -0.00001 -0.00016 -0.00017 1.85095 A17 1.88305 -0.00001 -0.00001 0.00004 0.00002 1.88308 A18 1.90715 -0.00006 0.00012 -0.00005 0.00007 1.90722 A19 1.92604 -0.00005 -0.00003 0.00001 -0.00003 1.92602 A20 1.88671 -0.00002 0.00005 -0.00010 -0.00005 1.88666 A21 1.99472 0.00011 -0.00001 0.00029 0.00028 1.99500 A22 1.85677 0.00002 -0.00002 0.00004 0.00002 1.85679 A23 1.90944 -0.00001 0.00001 0.00002 0.00003 1.90947 A24 1.88452 -0.00006 0.00001 -0.00029 -0.00028 1.88424 A25 1.98102 0.00001 0.00006 0.00016 0.00022 1.98124 A26 1.95754 0.00000 -0.00002 -0.00003 -0.00005 1.95749 A27 1.86330 0.00005 -0.00003 -0.00007 -0.00011 1.86319 A28 1.89976 0.00000 -0.00028 0.00003 -0.00024 1.89951 A29 1.88306 -0.00004 0.00016 -0.00004 0.00011 1.88318 A30 1.87447 -0.00002 0.00013 -0.00005 0.00008 1.87455 A31 1.93074 0.00000 -0.00002 -0.00014 -0.00016 1.93058 A32 1.93709 0.00002 0.00003 0.00016 0.00020 1.93729 A33 1.91953 -0.00002 0.00009 -0.00022 -0.00013 1.91940 A34 1.89527 0.00000 -0.00004 0.00025 0.00021 1.89548 A35 1.89726 0.00000 -0.00005 -0.00005 -0.00010 1.89716 A36 1.88277 0.00000 -0.00001 0.00000 -0.00001 1.88277 A37 1.89812 -0.00003 0.00016 -0.00054 -0.00039 1.89773 A38 1.95054 0.00005 0.00008 -0.00031 -0.00023 1.95031 D1 0.96830 0.00000 0.00001 0.00028 0.00030 0.96859 D2 3.12736 0.00000 -0.00022 0.00038 0.00016 3.12752 D3 -1.13993 0.00000 -0.00014 0.00004 -0.00011 -1.14004 D4 -1.12215 0.00000 -0.00008 0.00016 0.00008 -1.12207 D5 1.03691 0.00001 -0.00031 0.00025 -0.00006 1.03685 D6 3.05280 0.00000 -0.00024 -0.00009 -0.00033 3.05247 D7 3.06185 -0.00001 -0.00005 0.00003 -0.00003 3.06183 D8 -1.06227 0.00000 -0.00028 0.00012 -0.00016 -1.06244 D9 0.95362 -0.00001 -0.00021 -0.00022 -0.00043 0.95319 D10 0.88385 0.00000 -0.00026 0.00123 0.00097 0.88482 D11 -1.10926 0.00002 -0.00027 0.00161 0.00134 -1.10792 D12 3.01542 0.00002 -0.00039 0.00135 0.00096 3.01639 D13 -1.25730 0.00001 -0.00013 0.00157 0.00143 -1.25586 D14 3.03278 0.00003 -0.00014 0.00195 0.00180 3.03458 D15 0.87428 0.00003 -0.00026 0.00169 0.00143 0.87570 D16 2.98283 -0.00002 -0.00003 0.00082 0.00079 2.98362 D17 0.98972 0.00000 -0.00004 0.00120 0.00116 0.99088 D18 -1.16878 0.00000 -0.00016 0.00094 0.00078 -1.16800 D19 -1.17280 0.00000 0.00027 0.00029 0.00056 -1.17224 D20 3.00533 -0.00001 0.00031 -0.00004 0.00027 3.00560 D21 0.92326 -0.00001 0.00025 -0.00001 0.00024 0.92351 D22 0.95743 0.00000 0.00014 -0.00005 0.00010 0.95752 D23 -1.14764 -0.00001 0.00019 -0.00038 -0.00019 -1.14782 D24 3.05349 -0.00001 0.00013 -0.00034 -0.00022 3.05327 D25 3.05094 0.00003 0.00009 0.00095 0.00104 3.05199 D26 0.94588 0.00002 0.00014 0.00062 0.00076 0.94664 D27 -1.13619 0.00002 0.00007 0.00066 0.00073 -1.13545 D28 0.87090 0.00006 0.00161 0.00914 0.01075 0.88165 D29 -1.22679 0.00007 0.00147 0.00945 0.01092 -1.21587 D30 2.94181 0.00004 0.00167 0.00859 0.01026 2.95207 D31 -1.07863 0.00001 0.00076 0.00242 0.00318 -1.07546 D32 -3.10259 0.00002 0.00078 0.00242 0.00319 -3.09939 D33 1.08192 0.00004 0.00074 0.00267 0.00341 1.08533 D34 1.05468 0.00000 0.00063 0.00233 0.00297 1.05764 D35 -0.96928 0.00001 0.00065 0.00233 0.00298 -0.96629 D36 -3.06796 0.00003 0.00061 0.00259 0.00320 -3.06476 D37 3.05987 -0.00002 0.00068 0.00213 0.00281 3.06268 D38 1.03591 0.00000 0.00069 0.00214 0.00283 1.03874 D39 -1.06277 0.00002 0.00065 0.00239 0.00304 -1.05972 D40 -1.25004 -0.00001 0.00037 -0.00055 -0.00017 -1.25021 D41 0.91213 0.00000 0.00004 -0.00041 -0.00037 0.91176 D42 2.96074 0.00000 0.00017 -0.00053 -0.00037 2.96037 D43 0.91940 0.00000 0.00033 -0.00030 0.00002 0.91943 D44 3.08157 0.00001 -0.00001 -0.00016 -0.00017 3.08140 D45 -1.15301 0.00001 0.00012 -0.00029 -0.00017 -1.15318 D46 2.93325 -0.00001 0.00031 -0.00040 -0.00008 2.93316 D47 -1.18777 0.00000 -0.00002 -0.00026 -0.00028 -1.18805 D48 0.86084 0.00000 0.00011 -0.00039 -0.00028 0.86056 D49 3.12943 -0.00001 -0.00037 -0.00239 -0.00276 3.12667 D50 0.99425 -0.00003 -0.00052 -0.00251 -0.00302 0.99123 D51 -1.05107 0.00000 -0.00034 -0.00250 -0.00284 -1.05391 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.013703 0.001800 NO RMS Displacement 0.002916 0.001200 NO Predicted change in Energy=-1.370224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.024039 -0.065066 -1.696648 2 6 0 -3.061246 -0.007122 -0.605858 3 1 0 -3.527603 0.941437 -0.338665 4 1 0 -3.688480 -0.818546 -0.237899 5 6 0 -1.660445 -0.118920 -0.009100 6 6 0 -0.758758 0.963288 -0.625794 7 1 0 -1.273866 1.922603 -0.539929 8 1 0 -0.677636 0.758034 -1.698702 9 6 0 0.640974 1.127797 -0.036602 10 1 0 0.579055 1.411799 1.014986 11 1 0 1.130308 1.957073 -0.551322 12 6 0 1.523356 -0.094137 -0.176402 13 1 0 1.230336 -0.916830 0.470212 14 1 0 1.568183 -0.453656 -1.205297 15 6 0 -1.721786 -0.017169 1.507714 16 1 0 -2.031305 0.982653 1.813167 17 1 0 -0.751218 -0.231539 1.952793 18 1 0 -2.436502 -0.739218 1.900452 19 8 0 -1.131368 -1.419495 -0.280920 20 1 0 -1.229476 -1.602299 -1.216658 21 8 0 2.862751 0.312541 0.199445 22 8 0 3.703789 -0.676931 0.130732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092961 0.000000 3 H 1.763730 1.090251 0.000000 4 H 1.771204 1.089599 1.770192 0.000000 5 C 2.170278 1.526716 2.172384 2.157488 0.000000 6 C 2.708457 2.498709 2.783779 3.450894 1.537701 7 H 2.889970 2.631142 2.466277 3.665444 2.144536 8 H 2.486585 2.731550 3.163170 3.699288 2.142362 9 C 4.196545 3.913888 4.183659 4.751099 2.617554 10 H 4.745142 4.229925 4.349512 4.975542 2.899520 11 H 4.760190 4.629272 4.772093 5.569831 3.520234 12 C 4.794872 4.605494 5.158578 5.262299 3.188290 13 H 4.849793 4.516987 5.171598 4.970497 3.036942 14 H 4.634753 4.689385 5.353912 5.357380 3.459332 15 C 3.459204 2.502287 2.754817 2.749046 1.521460 16 H 3.795002 2.809292 2.621257 3.193340 2.161402 17 H 4.302540 3.454459 3.786155 3.710959 2.165272 18 H 3.706590 2.684746 3.004788 2.479171 2.152540 19 O 2.724145 2.413464 3.364413 2.627130 1.430141 20 H 2.411210 2.504605 3.538765 2.760243 1.960700 21 O 6.196132 5.987022 6.443733 6.662527 4.548511 22 O 6.998383 6.837902 7.425125 7.402809 5.394991 6 7 8 9 10 6 C 0.000000 7 H 1.092243 0.000000 8 H 1.095372 1.747702 0.000000 9 C 1.527566 2.133464 2.153609 0.000000 10 H 2.164039 2.472246 3.061173 1.091021 0.000000 11 H 2.135819 2.404448 2.454146 1.091826 1.747719 12 C 2.555023 3.467541 2.808551 1.513693 2.139849 13 H 2.948316 3.918392 3.339119 2.187397 2.478601 14 H 2.785356 3.763850 2.599105 2.174065 3.063977 15 C 2.537829 2.855904 3.460099 3.046061 2.752926 16 H 2.751052 2.644671 3.770424 3.253273 2.763194 17 H 2.841968 3.335739 3.783924 2.782748 2.312935 18 H 3.477826 3.793741 4.276597 4.087638 3.808479 19 O 2.436274 3.355146 2.637728 3.112809 3.552625 20 H 2.674497 3.589549 2.471450 3.513479 4.163629 21 O 3.770917 4.500064 4.041753 2.378372 2.662469 22 O 4.814247 5.655476 4.960125 3.558916 3.861173 11 12 13 14 15 11 H 0.000000 12 C 2.121913 0.000000 13 H 3.051697 1.086643 0.000000 14 H 2.535948 1.090821 1.770876 0.000000 15 C 4.033819 3.656927 3.255891 4.286589 0.000000 16 H 4.066461 4.213488 4.006229 4.912274 1.090297 17 H 3.821093 3.118660 2.567923 3.924601 1.089060 18 H 5.099345 4.517735 3.939903 5.075897 1.089228 19 O 4.073022 2.969016 2.528738 3.012457 2.348259 20 H 4.322080 3.306776 3.060404 3.024302 3.190173 21 O 2.503896 1.449354 2.061419 2.058219 4.778939 22 O 3.745127 2.277777 2.508140 2.528960 5.636331 16 17 18 19 20 16 H 0.000000 17 H 1.769853 0.000000 18 H 1.771057 1.760869 0.000000 19 O 3.311405 2.558365 2.631452 0.000000 20 H 4.062604 3.486135 3.452274 0.958461 0.000000 21 O 5.196628 4.053520 5.664072 4.379919 4.734795 22 O 6.202912 4.833774 6.390537 4.909134 5.197005 21 22 21 O 0.000000 22 O 1.300432 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.050471 0.088771 -1.630850 2 6 0 -3.062470 0.047777 -0.538724 3 1 0 -3.520718 0.968201 -0.176130 4 1 0 -3.682650 -0.793705 -0.231296 5 6 0 -1.648535 -0.117348 0.012986 6 6 0 -0.759171 1.016354 -0.523928 7 1 0 -1.270307 1.963888 -0.339772 8 1 0 -0.703143 0.909030 -1.612589 9 6 0 0.654056 1.127086 0.045268 10 1 0 0.616889 1.314768 1.119383 11 1 0 1.133032 1.999605 -0.403482 12 6 0 1.530618 -0.077055 -0.224820 13 1 0 1.250951 -0.954923 0.351313 14 1 0 1.551074 -0.341999 -1.282778 15 6 0 -1.674780 -0.153264 1.533796 16 1 0 -1.975253 0.814774 1.935502 17 1 0 -0.694651 -0.406880 1.935141 18 1 0 -2.381675 -0.907992 1.875998 19 8 0 -1.128374 -1.387915 -0.387505 20 1 0 -1.248329 -1.485319 -1.333428 21 8 0 2.879089 0.294148 0.155262 22 8 0 3.716403 -0.684924 -0.022067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4889909 0.7153457 0.6910885 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 488.4240109670 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 = 488.4088422980 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 0.000218 0.000040 Ang= 0.07 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) = -462.045136029 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 -0.000004972 0.000003102 0.000054095 2 6 -0.000060855 -0.000009144 0.000021533 3 1 0.000002567 -0.000044001 -0.000024246 4 1 0.000029277 0.000048258 -0.000037656 5 6 -0.000007079 0.000121804 0.000009490 6 6 -0.000021467 -0.000028999 0.000052617 7 1 0.000016258 -0.000054459 -0.000010642 8 1 0.000013584 0.000021154 0.000050055 9 6 -0.000041805 0.000018575 -0.000023053 10 1 -0.000010618 -0.000013114 -0.000058951 11 1 -0.000027957 -0.000053118 0.000025762 12 6 -0.000084025 -0.000039964 -0.000050487 13 1 0.000023481 0.000087816 -0.000008833 14 1 0.000010579 0.000064730 0.000071535 15 6 0.000024660 0.000020873 0.000014984 16 1 0.000015108 -0.000055611 -0.000005270 17 1 -0.000035919 0.000017320 -0.000027606 18 1 0.000042515 0.000033765 -0.000027620 19 8 -0.000016575 -0.000086398 -0.000145579 20 1 0.000061233 0.000023353 0.000124810 21 8 0.000119655 -0.000199168 -0.000030059 22 8 -0.000047645 0.000123226 0.000025121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199168 RMS 0.000056669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132186 RMS 0.000037585 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.40D-06 DEPred=-1.37D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.9064D-01 6.5051D-02 Trust test= 1.02D+00 RLast= 2.17D-02 DXMaxT set to 5.30D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00259 0.00291 0.00363 0.00443 0.00448 Eigenvalues --- 0.00638 0.00811 0.03313 0.03596 0.04515 Eigenvalues --- 0.04704 0.04913 0.05272 0.05456 0.05506 Eigenvalues --- 0.05563 0.05578 0.05661 0.06055 0.07174 Eigenvalues --- 0.08633 0.09061 0.11369 0.12496 0.12920 Eigenvalues --- 0.13518 0.15937 0.15998 0.16000 0.16004 Eigenvalues --- 0.16017 0.16031 0.16303 0.16610 0.16914 Eigenvalues --- 0.22426 0.22916 0.26197 0.26977 0.28325 Eigenvalues --- 0.29162 0.29677 0.30201 0.32765 0.33726 Eigenvalues --- 0.33956 0.33999 0.34078 0.34227 0.34263 Eigenvalues --- 0.34306 0.34312 0.34372 0.34493 0.35012 Eigenvalues --- 0.37003 0.38120 0.41164 0.55330 0.56629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.75468266D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09629 -0.00046 -0.11109 0.01853 -0.00327 Iteration 1 RMS(Cart)= 0.00203207 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06540 -0.00005 0.00001 -0.00013 -0.00012 2.06528 R2 2.06028 -0.00004 0.00001 -0.00009 -0.00007 2.06020 R3 2.05904 -0.00007 0.00002 -0.00016 -0.00014 2.05891 R4 2.88507 0.00003 -0.00001 0.00022 0.00021 2.88529 R5 2.90583 -0.00010 0.00006 -0.00027 -0.00021 2.90562 R6 2.87514 -0.00005 0.00000 -0.00011 -0.00011 2.87504 R7 2.70258 0.00008 -0.00010 0.00000 -0.00010 2.70247 R8 2.06404 -0.00006 0.00001 -0.00014 -0.00013 2.06391 R9 2.06995 -0.00005 0.00003 -0.00007 -0.00004 2.06991 R10 2.88668 -0.00007 0.00001 -0.00020 -0.00019 2.88649 R11 2.06173 -0.00006 0.00000 -0.00011 -0.00010 2.06163 R12 2.06325 -0.00007 0.00002 -0.00014 -0.00012 2.06313 R13 2.86046 -0.00001 -0.00001 0.00002 0.00001 2.86048 R14 2.05346 -0.00008 0.00003 -0.00016 -0.00013 2.05333 R15 2.06135 -0.00009 0.00006 -0.00014 -0.00008 2.06127 R16 2.73888 0.00004 -0.00008 -0.00010 -0.00018 2.73871 R17 2.06036 -0.00006 0.00002 -0.00013 -0.00011 2.06026 R18 2.05803 -0.00005 0.00001 -0.00009 -0.00008 2.05794 R19 2.05834 -0.00006 0.00002 -0.00012 -0.00010 2.05824 R20 1.81123 -0.00013 0.00005 -0.00015 -0.00010 1.81112 R21 2.45746 -0.00012 0.00012 -0.00010 0.00002 2.45748 A1 1.88102 -0.00001 0.00006 -0.00002 0.00004 1.88106 A2 1.89352 -0.00001 -0.00001 -0.00017 -0.00018 1.89334 A3 1.93369 -0.00001 -0.00002 -0.00008 -0.00009 1.93360 A4 1.89538 -0.00002 0.00005 0.00004 0.00009 1.89547 A5 1.93948 0.00003 -0.00004 0.00021 0.00017 1.93965 A6 1.91947 0.00002 -0.00005 0.00002 -0.00003 1.91944 A7 1.90681 0.00002 -0.00006 0.00015 0.00009 1.90690 A8 1.92601 0.00001 -0.00006 0.00015 0.00009 1.92610 A9 1.90894 0.00000 -0.00006 0.00016 0.00010 1.90904 A10 1.95670 -0.00003 0.00010 -0.00036 -0.00026 1.95645 A11 1.92502 -0.00002 0.00009 -0.00002 0.00007 1.92510 A12 1.83923 0.00000 -0.00002 -0.00008 -0.00010 1.83913 A13 1.88605 0.00001 0.00002 -0.00004 -0.00002 1.88604 A14 1.88008 0.00002 -0.00006 0.00015 0.00008 1.88016 A15 2.04701 -0.00004 0.00003 -0.00015 -0.00012 2.04690 A16 1.85095 -0.00001 -0.00003 -0.00006 -0.00009 1.85086 A17 1.88308 0.00002 0.00005 0.00014 0.00018 1.88326 A18 1.90722 -0.00001 -0.00002 -0.00003 -0.00004 1.90718 A19 1.92602 0.00000 0.00002 -0.00018 -0.00016 1.92585 A20 1.88666 0.00001 0.00004 0.00009 0.00013 1.88679 A21 1.99500 -0.00002 -0.00004 0.00002 -0.00002 1.99497 A22 1.85679 0.00000 0.00001 0.00006 0.00007 1.85686 A23 1.90947 0.00001 -0.00004 -0.00002 -0.00006 1.90941 A24 1.88424 0.00001 0.00002 0.00004 0.00007 1.88430 A25 1.98124 -0.00005 0.00002 -0.00021 -0.00019 1.98105 A26 1.95749 -0.00003 -0.00003 -0.00013 -0.00015 1.95734 A27 1.86319 0.00011 -0.00002 0.00041 0.00039 1.86358 A28 1.89951 0.00004 -0.00004 0.00012 0.00009 1.89960 A29 1.88318 -0.00004 0.00006 -0.00012 -0.00006 1.88311 A30 1.87455 -0.00004 0.00002 -0.00007 -0.00005 1.87450 A31 1.93058 0.00002 -0.00003 0.00007 0.00004 1.93063 A32 1.93729 -0.00001 0.00003 -0.00005 -0.00002 1.93727 A33 1.91940 -0.00001 -0.00002 -0.00004 -0.00007 1.91934 A34 1.89548 0.00000 0.00005 0.00000 0.00006 1.89553 A35 1.89716 0.00000 -0.00002 -0.00002 -0.00004 1.89712 A36 1.88277 0.00001 -0.00001 0.00004 0.00003 1.88279 A37 1.89773 0.00004 -0.00008 0.00023 0.00015 1.89788 A38 1.95031 0.00011 -0.00006 0.00042 0.00036 1.95067 D1 0.96859 0.00000 0.00009 -0.00029 -0.00020 0.96840 D2 3.12752 -0.00001 0.00014 -0.00054 -0.00040 3.12712 D3 -1.14004 0.00000 0.00005 -0.00046 -0.00041 -1.14045 D4 -1.12207 0.00001 0.00005 -0.00034 -0.00030 -1.12237 D5 1.03685 0.00000 0.00009 -0.00059 -0.00050 1.03635 D6 3.05247 0.00001 0.00000 -0.00051 -0.00051 3.05196 D7 3.06183 -0.00001 0.00004 -0.00054 -0.00050 3.06133 D8 -1.06244 -0.00001 0.00009 -0.00079 -0.00070 -1.06313 D9 0.95319 0.00000 0.00000 -0.00071 -0.00071 0.95248 D10 0.88482 0.00000 0.00030 -0.00137 -0.00107 0.88375 D11 -1.10792 -0.00001 0.00035 -0.00135 -0.00100 -1.10892 D12 3.01639 0.00001 0.00041 -0.00133 -0.00092 3.01547 D13 -1.25586 -0.00001 0.00035 -0.00143 -0.00107 -1.25694 D14 3.03458 -0.00002 0.00041 -0.00141 -0.00100 3.03358 D15 0.87570 0.00000 0.00046 -0.00138 -0.00093 0.87478 D16 2.98362 0.00001 0.00025 -0.00109 -0.00084 2.98279 D17 0.99088 0.00000 0.00030 -0.00107 -0.00076 0.99012 D18 -1.16800 0.00002 0.00036 -0.00104 -0.00069 -1.16868 D19 -1.17224 0.00000 -0.00013 0.00140 0.00127 -1.17097 D20 3.00560 0.00000 -0.00020 0.00138 0.00118 3.00678 D21 0.92351 0.00000 -0.00019 0.00139 0.00120 0.92471 D22 0.95752 0.00002 -0.00018 0.00146 0.00127 0.95880 D23 -1.14782 0.00002 -0.00025 0.00144 0.00119 -1.14664 D24 3.05327 0.00002 -0.00024 0.00145 0.00121 3.05447 D25 3.05199 -0.00001 -0.00002 0.00118 0.00116 3.05315 D26 0.94664 -0.00001 -0.00009 0.00116 0.00107 0.94771 D27 -1.13545 -0.00001 -0.00008 0.00117 0.00109 -1.13436 D28 0.88165 0.00002 0.00178 0.00597 0.00775 0.88941 D29 -1.21587 0.00001 0.00183 0.00569 0.00753 -1.20834 D30 2.95207 0.00004 0.00167 0.00618 0.00785 2.95992 D31 -1.07546 -0.00001 -0.00061 -0.00070 -0.00131 -1.07677 D32 -3.09939 -0.00001 -0.00065 -0.00073 -0.00137 -3.10076 D33 1.08533 -0.00001 -0.00067 -0.00086 -0.00153 1.08379 D34 1.05764 0.00000 -0.00051 -0.00075 -0.00126 1.05638 D35 -0.96629 0.00000 -0.00055 -0.00077 -0.00133 -0.96762 D36 -3.06476 -0.00001 -0.00058 -0.00091 -0.00149 -3.06625 D37 3.06268 0.00000 -0.00053 -0.00076 -0.00130 3.06138 D38 1.03874 0.00000 -0.00057 -0.00079 -0.00136 1.03738 D39 -1.05972 -0.00001 -0.00060 -0.00093 -0.00152 -1.06125 D40 -1.25021 0.00001 0.00001 0.00019 0.00020 -1.25001 D41 0.91176 0.00000 -0.00005 0.00009 0.00004 0.91180 D42 2.96037 0.00001 -0.00006 0.00019 0.00013 2.96050 D43 0.91943 -0.00001 -0.00002 -0.00005 -0.00008 0.91935 D44 3.08140 -0.00001 -0.00008 -0.00015 -0.00024 3.08116 D45 -1.15318 0.00000 -0.00009 -0.00006 -0.00015 -1.15333 D46 2.93316 0.00000 -0.00002 0.00003 0.00000 2.93317 D47 -1.18805 0.00000 -0.00008 -0.00007 -0.00016 -1.18821 D48 0.86056 0.00001 -0.00009 0.00002 -0.00006 0.86049 D49 3.12667 -0.00001 -0.00044 -0.00166 -0.00210 3.12457 D50 0.99123 0.00000 -0.00047 -0.00158 -0.00206 0.98917 D51 -1.05391 -0.00001 -0.00047 -0.00163 -0.00210 -1.05601 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009928 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-5.267608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.025587 -0.064037 -1.695830 2 6 0 -3.061893 -0.006820 -0.605035 3 1 0 -3.528226 0.941413 -0.336797 4 1 0 -3.688595 -0.818656 -0.237290 5 6 0 -1.660434 -0.118956 -0.009597 6 6 0 -0.759251 0.963406 -0.626478 7 1 0 -1.274651 1.922489 -0.540655 8 1 0 -0.678202 0.758181 -1.699373 9 6 0 0.640445 1.128173 -0.037532 10 1 0 0.578448 1.413419 1.013657 11 1 0 1.130139 1.956581 -0.553173 12 6 0 1.522329 -0.094322 -0.175640 13 1 0 1.228705 -0.915903 0.471997 14 1 0 1.566941 -0.455116 -1.204053 15 6 0 -1.720190 -0.017683 1.507256 16 1 0 -2.030501 0.981635 1.813354 17 1 0 -0.748929 -0.231130 1.951157 18 1 0 -2.433661 -0.740602 1.900513 19 8 0 -1.131654 -1.419422 -0.282224 20 1 0 -1.224222 -1.599277 -1.219041 21 8 0 2.861954 0.311727 0.199708 22 8 0 3.702060 -0.678806 0.134782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092897 0.000000 3 H 1.763674 1.090213 0.000000 4 H 1.770979 1.089527 1.770159 0.000000 5 C 2.170263 1.526830 2.172577 2.157513 0.000000 6 C 2.708400 2.498792 2.784174 3.450836 1.537589 7 H 2.889029 2.630706 2.466307 3.665111 2.144376 8 H 2.487221 2.732176 3.164305 3.699536 2.142309 9 C 4.196559 3.913768 4.183571 4.750857 2.617280 10 H 4.744815 4.229578 4.348712 4.975409 2.899624 11 H 4.760107 4.629338 4.772604 5.569733 3.520032 12 C 4.795355 4.605120 5.158180 5.261387 3.187186 13 H 4.850170 4.516156 5.170316 4.969144 3.035487 14 H 4.635311 4.688912 5.353799 5.356067 3.457698 15 C 3.459186 2.502411 2.754885 2.749477 1.521404 16 H 3.794470 2.808811 2.620677 3.193035 2.161343 17 H 4.302512 3.454597 3.786038 3.711621 2.165175 18 H 3.706993 2.685308 3.005462 2.480152 2.152405 19 O 2.724396 2.413602 3.364533 2.626954 1.430086 20 H 2.414375 2.507978 3.541454 2.765201 1.960710 21 O 6.196564 5.986740 6.443504 6.661714 4.547669 22 O 6.999308 6.837394 7.424590 7.401336 5.393572 6 7 8 9 10 6 C 0.000000 7 H 1.092174 0.000000 8 H 1.095349 1.747568 0.000000 9 C 1.527467 2.133464 2.153472 0.000000 10 H 2.163792 2.471643 3.060889 1.090967 0.000000 11 H 2.135782 2.405064 2.453576 1.091762 1.747668 12 C 2.554926 3.467544 2.809067 1.513699 2.139772 13 H 2.947952 3.917746 3.339716 2.187217 2.478300 14 H 2.785133 3.764008 2.599635 2.173930 3.063786 15 C 2.537471 2.855996 3.459794 3.044988 2.752350 16 H 2.751216 2.645350 3.770663 3.252877 2.762710 17 H 2.840991 3.335205 3.782871 2.780818 2.312008 18 H 3.477496 3.794029 4.276349 4.086376 3.807771 19 O 2.436199 3.354938 2.637401 3.112949 3.553695 20 H 2.671081 3.586864 2.467077 3.508836 4.160637 21 O 3.770994 4.500466 4.042096 2.378648 2.662825 22 O 4.814527 5.656024 4.961427 3.559262 3.860930 11 12 13 14 15 11 H 0.000000 12 C 2.121921 0.000000 13 H 3.051533 1.086575 0.000000 14 H 2.535888 1.090778 1.770840 0.000000 15 C 4.033293 3.654030 3.251851 4.283430 0.000000 16 H 4.067015 4.211458 4.002788 4.910254 1.090241 17 H 3.819508 3.114578 2.562784 3.920303 1.089016 18 H 5.098631 4.514194 3.935011 5.071948 1.089176 19 O 4.072655 2.968312 2.528572 3.010327 2.348081 20 H 4.316309 3.301078 3.056708 3.016608 3.190630 21 O 2.504308 1.449262 2.061243 2.058070 4.776425 22 O 3.746108 2.277984 2.507472 2.530069 5.632189 16 17 18 19 20 16 H 0.000000 17 H 1.769807 0.000000 18 H 1.770942 1.760809 0.000000 19 O 3.311261 2.558614 2.630658 0.000000 20 H 4.062833 3.485381 3.454226 0.958406 0.000000 21 O 5.195070 4.049783 5.660713 4.379274 4.728808 22 O 6.199752 4.828140 6.385037 4.907871 5.191181 21 22 21 O 0.000000 22 O 1.300441 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.052511 0.093994 -1.628289 2 6 0 -3.063045 0.048905 -0.536373 3 1 0 -3.521368 0.967631 -0.169703 4 1 0 -3.682264 -0.794117 -0.231494 5 6 0 -1.648151 -0.117660 0.012752 6 6 0 -0.759943 1.018158 -0.521273 7 1 0 -1.271594 1.964723 -0.333995 8 1 0 -0.704502 0.914238 -1.610271 9 6 0 0.653494 1.127887 0.047330 10 1 0 0.616721 1.313519 1.121759 11 1 0 1.132289 2.001168 -0.399974 12 6 0 1.529860 -0.075840 -0.225268 13 1 0 1.250197 -0.954562 0.349433 14 1 0 1.549664 -0.338829 -1.283682 15 6 0 -1.672031 -0.158753 1.533414 16 1 0 -1.973400 0.807379 1.938866 17 1 0 -0.690949 -0.412249 1.932377 18 1 0 -2.377247 -0.915682 1.874048 19 8 0 -1.128085 -1.386630 -0.392704 20 1 0 -1.242968 -1.478117 -1.339791 21 8 0 2.878616 0.294060 0.154717 22 8 0 3.715322 -0.685591 -0.022360 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4884050 0.7156908 0.6913537 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 488.4677422373 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 = 488.4525671364 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001497 -0.000124 -0.000067 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) = -462.045136568 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000873 0.000002098 0.000018222 2 6 0.000012367 -0.000032609 0.000019835 3 1 0.000002593 -0.000017248 -0.000009052 4 1 0.000009540 0.000020044 -0.000011273 5 6 -0.000052593 0.000142289 0.000013081 6 6 -0.000014714 -0.000048494 0.000006685 7 1 0.000013326 -0.000013425 -0.000005749 8 1 0.000004912 0.000016478 0.000018712 9 6 0.000025681 0.000019474 0.000004465 10 1 0.000002001 0.000002003 -0.000027715 11 1 -0.000014973 -0.000017846 0.000008738 12 6 -0.000089629 -0.000079694 -0.000065317 13 1 0.000019238 0.000040038 -0.000002181 14 1 0.000012986 0.000037467 0.000039776 15 6 -0.000004910 -0.000016919 0.000011081 16 1 0.000008658 -0.000023522 -0.000002470 17 1 -0.000025914 0.000009937 -0.000002792 18 1 0.000016996 0.000011817 -0.000009126 19 8 0.000007667 -0.000083183 -0.000080817 20 1 0.000009779 0.000008711 0.000062365 21 8 0.000167240 -0.000094973 0.000009333 22 8 -0.000109380 0.000117556 0.000004199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167240 RMS 0.000045863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159279 RMS 0.000023316 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= -5.39D-07 DEPred=-5.27D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.53D-02 DXMaxT set to 5.30D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00290 0.00364 0.00443 0.00457 Eigenvalues --- 0.00642 0.00812 0.03322 0.03626 0.04524 Eigenvalues --- 0.04710 0.04912 0.05279 0.05470 0.05504 Eigenvalues --- 0.05569 0.05574 0.05661 0.06075 0.07352 Eigenvalues --- 0.08633 0.09081 0.11351 0.12503 0.12902 Eigenvalues --- 0.13527 0.15937 0.15996 0.16000 0.16003 Eigenvalues --- 0.16025 0.16031 0.16329 0.16647 0.17053 Eigenvalues --- 0.22549 0.23000 0.26598 0.27098 0.28367 Eigenvalues --- 0.29286 0.29645 0.30673 0.33714 0.33781 Eigenvalues --- 0.33957 0.34020 0.34087 0.34226 0.34266 Eigenvalues --- 0.34313 0.34328 0.34376 0.34666 0.35177 Eigenvalues --- 0.36016 0.38633 0.40854 0.54368 0.57599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.45761193D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97747 0.07158 -0.11857 0.05108 0.01843 Iteration 1 RMS(Cart)= 0.00052283 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 -0.00002 -0.00003 -0.00002 -0.00005 2.06522 R2 2.06020 -0.00002 -0.00003 -0.00001 -0.00005 2.06016 R3 2.05891 -0.00003 -0.00003 -0.00004 -0.00008 2.05883 R4 2.88529 -0.00003 -0.00005 -0.00003 -0.00008 2.88521 R5 2.90562 -0.00001 -0.00002 -0.00005 -0.00007 2.90555 R6 2.87504 -0.00001 -0.00003 -0.00001 -0.00004 2.87500 R7 2.70247 0.00008 -0.00003 0.00022 0.00019 2.70266 R8 2.06391 -0.00002 -0.00003 -0.00002 -0.00006 2.06385 R9 2.06991 -0.00002 -0.00004 -0.00001 -0.00005 2.06985 R10 2.88649 0.00001 -0.00003 0.00003 0.00000 2.88649 R11 2.06163 -0.00003 -0.00004 -0.00004 -0.00007 2.06155 R12 2.06313 -0.00002 -0.00004 -0.00003 -0.00007 2.06306 R13 2.86048 -0.00001 -0.00001 -0.00005 -0.00006 2.86042 R14 2.05333 -0.00004 -0.00004 -0.00005 -0.00010 2.05323 R15 2.06127 -0.00005 -0.00005 -0.00008 -0.00013 2.06114 R16 2.73871 0.00006 -0.00004 0.00020 0.00016 2.73887 R17 2.06026 -0.00002 -0.00003 -0.00004 -0.00007 2.06019 R18 2.05794 -0.00003 -0.00004 -0.00003 -0.00007 2.05787 R19 2.05824 -0.00002 -0.00004 -0.00003 -0.00006 2.05818 R20 1.81112 -0.00006 -0.00006 -0.00005 -0.00011 1.81101 R21 2.45748 -0.00016 -0.00011 -0.00014 -0.00024 2.45724 A1 1.88106 0.00000 -0.00001 -0.00004 -0.00005 1.88101 A2 1.89334 0.00000 0.00000 -0.00002 -0.00002 1.89331 A3 1.93360 0.00000 -0.00002 -0.00001 -0.00003 1.93357 A4 1.89547 -0.00001 0.00000 -0.00001 -0.00001 1.89546 A5 1.93965 0.00001 0.00000 0.00006 0.00006 1.93971 A6 1.91944 0.00001 0.00003 0.00002 0.00006 1.91949 A7 1.90690 0.00000 -0.00001 0.00007 0.00006 1.90696 A8 1.92610 -0.00001 -0.00002 0.00004 0.00002 1.92612 A9 1.90904 -0.00001 -0.00002 -0.00012 -0.00014 1.90890 A10 1.95645 0.00002 0.00003 0.00013 0.00017 1.95661 A11 1.92510 0.00000 -0.00003 -0.00001 -0.00003 1.92507 A12 1.83913 0.00000 0.00004 -0.00012 -0.00008 1.83905 A13 1.88604 -0.00002 -0.00001 -0.00001 -0.00003 1.88601 A14 1.88016 -0.00001 -0.00002 0.00009 0.00007 1.88023 A15 2.04690 0.00006 0.00008 0.00017 0.00025 2.04714 A16 1.85086 0.00001 -0.00001 -0.00010 -0.00011 1.85075 A17 1.88326 -0.00002 0.00002 -0.00011 -0.00009 1.88317 A18 1.90718 -0.00003 -0.00006 -0.00005 -0.00012 1.90706 A19 1.92585 0.00000 -0.00002 0.00006 0.00004 1.92589 A20 1.88679 -0.00001 -0.00001 -0.00006 -0.00007 1.88671 A21 1.99497 0.00001 0.00005 -0.00005 0.00001 1.99498 A22 1.85686 0.00000 -0.00001 -0.00001 -0.00003 1.85683 A23 1.90941 0.00000 0.00004 0.00002 0.00007 1.90948 A24 1.88430 0.00000 -0.00006 0.00003 -0.00002 1.88428 A25 1.98105 0.00000 -0.00001 -0.00003 -0.00004 1.98101 A26 1.95734 0.00000 0.00001 -0.00003 -0.00002 1.95731 A27 1.86358 0.00001 0.00007 -0.00008 -0.00001 1.86358 A28 1.89960 0.00002 0.00000 0.00026 0.00025 1.89985 A29 1.88311 -0.00001 -0.00007 -0.00001 -0.00008 1.88303 A30 1.87450 -0.00001 0.00000 -0.00012 -0.00012 1.87438 A31 1.93063 0.00000 0.00001 0.00001 0.00002 1.93065 A32 1.93727 0.00001 0.00001 0.00004 0.00005 1.93732 A33 1.91934 -0.00001 -0.00001 -0.00003 -0.00004 1.91930 A34 1.89553 -0.00001 -0.00001 -0.00002 -0.00003 1.89550 A35 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A36 1.88279 0.00000 0.00000 0.00000 -0.00001 1.88279 A37 1.89788 0.00001 0.00003 0.00001 0.00004 1.89792 A38 1.95067 -0.00002 0.00010 -0.00021 -0.00011 1.95056 D1 0.96840 -0.00001 -0.00024 0.00021 -0.00002 0.96838 D2 3.12712 0.00001 -0.00021 0.00045 0.00024 3.12736 D3 -1.14045 0.00000 -0.00019 0.00026 0.00007 -1.14039 D4 -1.12237 -0.00001 -0.00021 0.00023 0.00002 -1.12235 D5 1.03635 0.00001 -0.00018 0.00046 0.00028 1.03663 D6 3.05196 0.00000 -0.00016 0.00027 0.00011 3.05208 D7 3.06133 -0.00001 -0.00023 0.00019 -0.00004 3.06129 D8 -1.06313 0.00001 -0.00020 0.00043 0.00022 -1.06291 D9 0.95248 0.00000 -0.00018 0.00023 0.00005 0.95253 D10 0.88375 0.00000 0.00048 0.00004 0.00052 0.88427 D11 -1.10892 0.00001 0.00051 0.00012 0.00063 -1.10829 D12 3.01547 0.00001 0.00056 0.00000 0.00055 3.01602 D13 -1.25694 0.00000 0.00049 -0.00015 0.00035 -1.25659 D14 3.03358 0.00001 0.00052 -0.00006 0.00045 3.03404 D15 0.87478 0.00000 0.00056 -0.00019 0.00038 0.87516 D16 2.98279 -0.00001 0.00044 -0.00007 0.00036 2.98315 D17 0.99012 0.00000 0.00046 0.00001 0.00047 0.99059 D18 -1.16868 0.00000 0.00051 -0.00011 0.00039 -1.16829 D19 -1.17097 -0.00001 -0.00007 0.00031 0.00023 -1.17074 D20 3.00678 -0.00001 -0.00007 0.00029 0.00022 3.00700 D21 0.92471 -0.00001 -0.00007 0.00029 0.00022 0.92493 D22 0.95880 0.00000 -0.00007 0.00051 0.00044 0.95923 D23 -1.14664 0.00000 -0.00007 0.00050 0.00042 -1.14621 D24 3.05447 0.00000 -0.00007 0.00050 0.00043 3.05490 D25 3.05315 0.00001 -0.00006 0.00050 0.00044 3.05358 D26 0.94771 0.00001 -0.00006 0.00049 0.00043 0.94814 D27 -1.13436 0.00001 -0.00006 0.00049 0.00043 -1.13393 D28 0.88941 0.00000 -0.00026 0.00077 0.00051 0.88992 D29 -1.20834 0.00001 -0.00022 0.00077 0.00055 -1.20779 D30 2.95992 -0.00001 -0.00027 0.00069 0.00042 2.96034 D31 -1.07677 0.00000 0.00021 -0.00005 0.00015 -1.07661 D32 -3.10076 0.00000 0.00024 -0.00004 0.00021 -3.10056 D33 1.08379 0.00001 0.00029 -0.00001 0.00028 1.08408 D34 1.05638 0.00001 0.00026 -0.00004 0.00022 1.05660 D35 -0.96762 0.00001 0.00030 -0.00003 0.00027 -0.96735 D36 -3.06625 0.00001 0.00034 0.00000 0.00035 -3.06590 D37 3.06138 -0.00001 0.00023 -0.00025 -0.00002 3.06136 D38 1.03738 -0.00001 0.00026 -0.00023 0.00003 1.03741 D39 -1.06125 0.00000 0.00031 -0.00021 0.00011 -1.06114 D40 -1.25001 -0.00001 -0.00001 -0.00016 -0.00017 -1.25018 D41 0.91180 0.00000 -0.00002 0.00014 0.00012 0.91192 D42 2.96050 0.00000 0.00003 -0.00007 -0.00004 2.96046 D43 0.91935 -0.00001 0.00003 -0.00009 -0.00006 0.91929 D44 3.08116 0.00001 0.00003 0.00021 0.00023 3.08139 D45 -1.15333 0.00000 0.00007 0.00000 0.00007 -1.15325 D46 2.93317 -0.00001 0.00001 -0.00008 -0.00007 2.93310 D47 -1.18821 0.00001 0.00000 0.00022 0.00023 -1.18798 D48 0.86049 0.00000 0.00005 0.00001 0.00006 0.86056 D49 3.12457 0.00000 0.00004 -0.00021 -0.00017 3.12440 D50 0.98917 0.00000 0.00005 -0.00012 -0.00007 0.98910 D51 -1.05601 -0.00001 0.00009 -0.00035 -0.00026 -1.05627 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-9.100126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.025105 -0.064359 -1.695953 2 6 0 -3.061806 -0.006879 -0.605213 3 1 0 -3.528288 0.941382 -0.337435 4 1 0 -3.688619 -0.818606 -0.237537 5 6 0 -1.660578 -0.118816 -0.009305 6 6 0 -0.759174 0.963352 -0.626110 7 1 0 -1.274366 1.922509 -0.540218 8 1 0 -0.678224 0.758302 -1.699016 9 6 0 0.640644 1.128015 -0.037430 10 1 0 0.578915 1.413114 1.013775 11 1 0 1.130145 1.956500 -0.553052 12 6 0 1.522525 -0.094388 -0.176027 13 1 0 1.229155 -0.916017 0.471579 14 1 0 1.567006 -0.454813 -1.204501 15 6 0 -1.720845 -0.017520 1.507505 16 1 0 -2.031599 0.981654 1.813491 17 1 0 -0.749705 -0.230601 1.951756 18 1 0 -2.434173 -0.740668 1.900507 19 8 0 -1.131762 -1.419439 -0.281640 20 1 0 -1.223633 -1.599238 -1.218475 21 8 0 2.862303 0.311664 0.199102 22 8 0 3.702207 -0.678853 0.133901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092870 0.000000 3 H 1.763599 1.090187 0.000000 4 H 1.770909 1.089487 1.770097 0.000000 5 C 2.170180 1.526787 2.172563 2.157486 0.000000 6 C 2.708357 2.498780 2.784206 3.450799 1.537551 7 H 2.889369 2.630913 2.466555 3.665235 2.144303 8 H 2.486892 2.731917 3.163903 3.699329 2.142306 9 C 4.196447 3.913886 4.183877 4.750989 2.617441 10 H 4.744946 4.229936 4.349415 4.975762 2.899799 11 H 4.759852 4.629258 4.772625 5.569672 3.520047 12 C 4.794999 4.605209 5.158447 5.261587 3.187559 13 H 4.849974 4.516455 5.170850 4.969591 3.036006 14 H 4.634810 4.688890 5.353800 5.356207 3.458133 15 C 3.459109 2.502373 2.755022 2.749372 1.521384 16 H 3.794390 2.808675 2.620722 3.192705 2.161314 17 H 4.302425 3.454556 3.786087 3.711599 2.165166 18 H 3.706901 2.685331 3.005788 2.480108 2.152332 19 O 2.724201 2.413524 3.364510 2.626874 1.430186 20 H 2.414361 2.508103 3.541527 2.765462 1.960781 21 O 6.196305 5.986941 6.443916 6.662037 4.548098 22 O 6.998764 6.837377 7.424781 7.401474 5.393850 6 7 8 9 10 6 C 0.000000 7 H 1.092145 0.000000 8 H 1.095320 1.747448 0.000000 9 C 1.527465 2.133372 2.153362 0.000000 10 H 2.163791 2.471644 3.060786 1.090928 0.000000 11 H 2.135698 2.404785 2.453387 1.091725 1.747590 12 C 2.554905 3.467434 2.808891 1.513669 2.139764 13 H 2.947949 3.917726 3.339599 2.187123 2.478234 14 H 2.785111 3.763817 2.599470 2.173832 3.063695 15 C 2.537564 2.855911 3.459875 3.045604 2.753067 16 H 2.751554 2.645478 3.770837 3.253953 2.764143 17 H 2.840951 3.334828 3.783010 2.781324 2.312323 18 H 3.477513 3.794048 4.276310 4.086817 3.808382 19 O 2.436221 3.354968 2.637651 3.112970 3.553571 20 H 2.670859 3.586824 2.467060 3.508320 4.160095 21 O 3.771043 4.500382 4.041987 2.378686 2.662845 22 O 4.814393 5.655776 4.961167 3.559115 3.860759 11 12 13 14 15 11 H 0.000000 12 C 2.121850 0.000000 13 H 3.051398 1.086524 0.000000 14 H 2.535677 1.090708 1.770903 0.000000 15 C 4.033707 3.655083 3.253142 4.284409 0.000000 16 H 4.067859 4.212818 4.004297 4.911381 1.090204 17 H 3.819857 3.115933 2.564489 3.921654 1.088978 18 H 5.098925 4.514989 3.936058 5.072693 1.089143 19 O 4.072695 2.968527 2.528774 3.010900 2.348070 20 H 4.315823 3.300402 3.056018 3.016218 3.190615 21 O 2.504314 1.449346 2.061217 2.058004 4.777606 22 O 3.745997 2.277866 2.507242 2.529941 5.633262 16 17 18 19 20 16 H 0.000000 17 H 1.769726 0.000000 18 H 1.770885 1.760747 0.000000 19 O 3.311272 2.558780 2.630355 0.000000 20 H 4.062835 3.485418 3.454070 0.958347 0.000000 21 O 5.196673 4.051228 5.661699 4.379541 4.728207 22 O 6.201196 4.829601 6.385913 4.907993 5.190369 21 22 21 O 0.000000 22 O 1.300314 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.051712 0.093363 -1.629051 2 6 0 -3.062870 0.048786 -0.537148 3 1 0 -3.521418 0.967669 -0.171229 4 1 0 -3.682273 -0.794047 -0.232264 5 6 0 -1.648311 -0.117519 0.012800 6 6 0 -0.759758 1.017971 -0.521241 7 1 0 -1.271227 1.964650 -0.334211 8 1 0 -0.704190 0.913981 -1.610197 9 6 0 0.653678 1.127734 0.047354 10 1 0 0.616951 1.313458 1.121729 11 1 0 1.132383 2.000983 -0.400017 12 6 0 1.530073 -0.075927 -0.225271 13 1 0 1.250535 -0.954563 0.349527 14 1 0 1.549962 -0.338779 -1.283646 15 6 0 -1.673019 -0.158244 1.533438 16 1 0 -1.974907 0.807848 1.938497 17 1 0 -0.692135 -0.411330 1.933047 18 1 0 -2.378178 -0.915295 1.873816 19 8 0 -1.128132 -1.386767 -0.391987 20 1 0 -1.242123 -1.478407 -1.339108 21 8 0 2.878902 0.294067 0.154689 22 8 0 3.715426 -0.685592 -0.022262 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4884912 0.7155993 0.6912775 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 488.4601483462 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 = 488.4449747415 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-r016-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 0.000051 0.000010 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045136665 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000001082 -0.000000146 0.000000181 2 6 0.000011492 -0.000008878 0.000006508 3 1 -0.000002764 0.000000435 -0.000000654 4 1 0.000000330 0.000000076 0.000001115 5 6 -0.000019363 0.000058260 -0.000000137 6 6 -0.000012774 -0.000024134 0.000006577 7 1 -0.000003255 0.000003753 -0.000001211 8 1 -0.000000179 0.000001736 -0.000000018 9 6 0.000005615 0.000000599 0.000002859 10 1 -0.000000474 0.000001464 0.000000250 11 1 -0.000005142 0.000001915 -0.000002773 12 6 -0.000059075 -0.000015582 -0.000021259 13 1 0.000009198 0.000008371 0.000004068 14 1 0.000007446 0.000009551 0.000004666 15 6 0.000004086 -0.000006658 -0.000004090 16 1 0.000000767 0.000000736 0.000001303 17 1 0.000001498 0.000003031 0.000001225 18 1 0.000002357 -0.000001104 -0.000001987 19 8 0.000015196 -0.000036855 -0.000006611 20 1 -0.000001023 0.000002248 0.000002792 21 8 0.000063558 -0.000034131 0.000004321 22 8 -0.000016410 0.000035315 0.000002874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063558 RMS 0.000016494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045193 RMS 0.000007697 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= -9.69D-08 DEPred=-9.10D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.31D-03 DXMaxT set to 5.30D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.00291 0.00368 0.00447 0.00455 Eigenvalues --- 0.00650 0.00812 0.03327 0.03600 0.04279 Eigenvalues --- 0.04694 0.04909 0.05122 0.05450 0.05506 Eigenvalues --- 0.05565 0.05578 0.05662 0.06085 0.07386 Eigenvalues --- 0.08619 0.09071 0.11412 0.12481 0.12922 Eigenvalues --- 0.13529 0.15831 0.15988 0.16001 0.16002 Eigenvalues --- 0.16024 0.16035 0.16455 0.16721 0.17058 Eigenvalues --- 0.22131 0.22861 0.26580 0.27536 0.27557 Eigenvalues --- 0.29222 0.29313 0.30652 0.33427 0.33721 Eigenvalues --- 0.33957 0.34015 0.34096 0.34231 0.34266 Eigenvalues --- 0.34319 0.34324 0.34379 0.34465 0.34799 Eigenvalues --- 0.37538 0.38604 0.40534 0.51796 0.56089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.29264227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22025 -0.18748 -0.06721 0.01997 0.01448 Iteration 1 RMS(Cart)= 0.00010325 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06522 0.00000 -0.00002 0.00001 0.00000 2.06522 R2 2.06016 0.00000 -0.00002 0.00002 0.00000 2.06016 R3 2.05883 0.00000 -0.00003 0.00001 -0.00001 2.05882 R4 2.88521 -0.00001 -0.00001 -0.00005 -0.00006 2.88515 R5 2.90555 -0.00002 -0.00003 -0.00007 -0.00011 2.90544 R6 2.87500 -0.00001 -0.00001 -0.00002 -0.00004 2.87496 R7 2.70266 0.00004 0.00006 0.00008 0.00014 2.70280 R8 2.06385 0.00000 -0.00002 0.00003 0.00001 2.06387 R9 2.06985 0.00000 -0.00002 0.00001 -0.00001 2.06985 R10 2.88649 0.00001 -0.00001 0.00003 0.00002 2.88651 R11 2.06155 0.00000 -0.00002 0.00002 -0.00001 2.06155 R12 2.06306 0.00000 -0.00002 0.00002 -0.00001 2.06305 R13 2.86042 0.00000 -0.00001 0.00002 0.00000 2.86042 R14 2.05323 -0.00001 -0.00003 0.00000 -0.00003 2.05320 R15 2.06114 -0.00001 -0.00005 0.00001 -0.00004 2.06110 R16 2.73887 0.00005 0.00005 0.00013 0.00018 2.73905 R17 2.06019 0.00000 -0.00002 0.00002 0.00000 2.06018 R18 2.05787 0.00000 -0.00002 0.00001 -0.00001 2.05786 R19 2.05818 0.00000 -0.00002 0.00001 -0.00001 2.05817 R20 1.81101 0.00000 -0.00004 0.00002 -0.00002 1.81100 R21 2.45724 -0.00004 -0.00009 0.00001 -0.00008 2.45715 A1 1.88101 0.00000 -0.00003 0.00000 -0.00003 1.88099 A2 1.89331 0.00000 -0.00001 0.00001 0.00000 1.89331 A3 1.93357 0.00000 -0.00001 0.00000 -0.00001 1.93356 A4 1.89546 0.00000 -0.00001 0.00001 0.00000 1.89545 A5 1.93971 0.00000 0.00003 -0.00001 0.00002 1.93973 A6 1.91949 0.00000 0.00002 -0.00001 0.00001 1.91951 A7 1.90696 0.00000 0.00003 0.00001 0.00004 1.90700 A8 1.92612 0.00000 0.00002 0.00002 0.00004 1.92616 A9 1.90890 0.00000 -0.00001 -0.00003 -0.00005 1.90885 A10 1.95661 0.00000 0.00001 0.00003 0.00004 1.95665 A11 1.92507 0.00000 -0.00004 0.00001 -0.00003 1.92504 A12 1.83905 0.00000 -0.00002 -0.00003 -0.00005 1.83900 A13 1.88601 0.00000 0.00000 0.00000 0.00000 1.88601 A14 1.88023 0.00000 0.00002 0.00000 0.00002 1.88025 A15 2.04714 0.00000 0.00004 -0.00001 0.00003 2.04718 A16 1.85075 0.00000 -0.00002 -0.00001 -0.00003 1.85072 A17 1.88317 0.00000 -0.00002 0.00001 -0.00001 1.88316 A18 1.90706 0.00000 -0.00003 0.00001 -0.00002 1.90704 A19 1.92589 0.00000 0.00000 0.00001 0.00001 1.92590 A20 1.88671 0.00000 -0.00001 -0.00004 -0.00006 1.88666 A21 1.99498 0.00000 0.00000 0.00000 0.00000 1.99498 A22 1.85683 0.00000 -0.00001 0.00001 0.00000 1.85684 A23 1.90948 0.00000 0.00002 0.00000 0.00002 1.90949 A24 1.88428 0.00000 0.00000 0.00003 0.00003 1.88431 A25 1.98101 0.00000 -0.00002 0.00004 0.00001 1.98102 A26 1.95731 0.00000 -0.00001 0.00002 0.00002 1.95733 A27 1.86358 0.00001 0.00002 0.00000 0.00003 1.86361 A28 1.89985 0.00001 0.00007 0.00007 0.00014 1.89999 A29 1.88303 -0.00001 -0.00003 -0.00008 -0.00012 1.88291 A30 1.87438 -0.00001 -0.00003 -0.00007 -0.00010 1.87428 A31 1.93065 0.00000 0.00002 -0.00001 0.00001 1.93066 A32 1.93732 0.00000 0.00000 0.00002 0.00002 1.93734 A33 1.91930 0.00000 -0.00001 -0.00003 -0.00004 1.91926 A34 1.89550 0.00000 -0.00002 0.00000 -0.00002 1.89549 A35 1.89712 0.00000 0.00000 0.00001 0.00002 1.89713 A36 1.88279 0.00000 0.00000 0.00001 0.00001 1.88280 A37 1.89792 0.00000 0.00004 -0.00009 -0.00005 1.89786 A38 1.95056 0.00002 0.00001 0.00006 0.00007 1.95063 D1 0.96838 0.00000 -0.00005 0.00010 0.00005 0.96842 D2 3.12736 0.00000 0.00000 0.00015 0.00015 3.12751 D3 -1.14039 0.00000 -0.00002 0.00011 0.00009 -1.14030 D4 -1.12235 0.00000 -0.00003 0.00010 0.00007 -1.12228 D5 1.03663 0.00000 0.00002 0.00016 0.00018 1.03681 D6 3.05208 0.00000 0.00000 0.00011 0.00011 3.05219 D7 3.06129 0.00000 -0.00005 0.00010 0.00005 3.06135 D8 -1.06291 0.00000 0.00000 0.00016 0.00016 -1.06275 D9 0.95253 0.00000 -0.00002 0.00011 0.00009 0.95263 D10 0.88427 0.00000 0.00008 -0.00001 0.00007 0.88434 D11 -1.10829 0.00000 0.00009 0.00000 0.00009 -1.10820 D12 3.01602 0.00000 0.00009 -0.00001 0.00007 3.01609 D13 -1.25659 0.00000 0.00002 -0.00006 -0.00004 -1.25663 D14 3.03404 0.00000 0.00003 -0.00005 -0.00002 3.03402 D15 0.87516 0.00000 0.00003 -0.00006 -0.00003 0.87512 D16 2.98315 0.00000 0.00006 -0.00004 0.00001 2.98316 D17 0.99059 0.00000 0.00007 -0.00003 0.00004 0.99063 D18 -1.16829 0.00000 0.00007 -0.00004 0.00002 -1.16827 D19 -1.17074 0.00000 0.00008 0.00011 0.00019 -1.17054 D20 3.00700 0.00000 0.00009 0.00010 0.00020 3.00720 D21 0.92493 0.00000 0.00010 0.00010 0.00019 0.92512 D22 0.95923 0.00000 0.00015 0.00015 0.00030 0.95953 D23 -1.14621 0.00000 0.00016 0.00015 0.00030 -1.14591 D24 3.05490 0.00000 0.00016 0.00014 0.00030 3.05520 D25 3.05358 0.00000 0.00010 0.00015 0.00026 3.05384 D26 0.94814 0.00000 0.00011 0.00015 0.00026 0.94840 D27 -1.13393 0.00000 0.00011 0.00014 0.00025 -1.13368 D28 0.88992 0.00000 -0.00012 0.00009 -0.00002 0.88990 D29 -1.20779 0.00000 -0.00012 0.00010 -0.00002 -1.20782 D30 2.96034 0.00000 -0.00011 0.00008 -0.00003 2.96031 D31 -1.07661 0.00000 -0.00003 0.00006 0.00003 -1.07658 D32 -3.10056 0.00000 -0.00002 0.00007 0.00005 -3.10051 D33 1.08408 0.00000 -0.00001 0.00006 0.00006 1.08413 D34 1.05660 0.00000 -0.00001 0.00006 0.00004 1.05664 D35 -0.96735 0.00000 0.00000 0.00006 0.00006 -0.96728 D36 -3.06590 0.00000 0.00001 0.00006 0.00007 -3.06583 D37 3.06136 0.00000 -0.00006 0.00006 -0.00001 3.06135 D38 1.03741 0.00000 -0.00005 0.00006 0.00001 1.03742 D39 -1.06114 0.00000 -0.00004 0.00006 0.00002 -1.06112 D40 -1.25018 0.00000 -0.00002 -0.00004 -0.00006 -1.25024 D41 0.91192 0.00000 0.00004 0.00010 0.00014 0.91207 D42 2.96046 0.00000 0.00002 0.00004 0.00005 2.96052 D43 0.91929 0.00000 -0.00001 -0.00003 -0.00004 0.91925 D44 3.08139 0.00000 0.00006 0.00011 0.00017 3.08156 D45 -1.15325 0.00000 0.00003 0.00005 0.00008 -1.15318 D46 2.93310 0.00000 -0.00001 0.00000 -0.00001 2.93309 D47 -1.18798 0.00000 0.00006 0.00014 0.00020 -1.18779 D48 0.86056 0.00000 0.00004 0.00007 0.00011 0.86066 D49 3.12440 0.00000 0.00001 -0.00003 -0.00001 3.12439 D50 0.98910 0.00000 0.00005 -0.00003 0.00002 0.98913 D51 -1.05627 0.00000 0.00000 -0.00003 -0.00003 -1.05629 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.550843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5214 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4302 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5275 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5137 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0865 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3003 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7741 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4788 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7851 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6018 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1374 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9788 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.261 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3584 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3719 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1057 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2981 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3695 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0604 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7292 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.2926 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0401 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8978 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2665 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3455 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.1008 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.304 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3887 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4051 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9614 -DE/DX = 0.0 ! ! A25 A(9,12,13) 113.5035 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1457 -DE/DX = 0.0 ! ! A27 A(9,12,21) 106.7751 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8536 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.8897 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3939 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6182 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0002 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9675 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6043 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6968 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8757 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7425 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7589 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.4838 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.1844 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.3393 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.3058 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.3948 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.8711 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.3991 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.9004 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.576 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 50.6651 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -63.5002 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 172.8051 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.9973 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 173.8374 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.1427 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.9219 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.7566 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.9381 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.0783 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.2885 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.9945 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 54.96 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.6732 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.0328 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.9575 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.3243 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.9696 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 50.9886 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.2015 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.6149 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.6854 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.649 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.1129 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.5386 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.425 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.6631 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.4029 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.4392 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.7988 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -71.63 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 52.2493 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 169.622 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 52.6714 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 176.5507 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -66.0766 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 168.0542 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -68.0665 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 49.3063 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 179.0151 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 56.6714 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -60.5196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.025105 -0.064359 -1.695953 2 6 0 -3.061806 -0.006879 -0.605213 3 1 0 -3.528288 0.941382 -0.337435 4 1 0 -3.688619 -0.818606 -0.237537 5 6 0 -1.660578 -0.118816 -0.009305 6 6 0 -0.759174 0.963352 -0.626110 7 1 0 -1.274366 1.922509 -0.540218 8 1 0 -0.678224 0.758302 -1.699016 9 6 0 0.640644 1.128015 -0.037430 10 1 0 0.578915 1.413114 1.013775 11 1 0 1.130145 1.956500 -0.553052 12 6 0 1.522525 -0.094388 -0.176027 13 1 0 1.229155 -0.916017 0.471579 14 1 0 1.567006 -0.454813 -1.204501 15 6 0 -1.720845 -0.017520 1.507505 16 1 0 -2.031599 0.981654 1.813491 17 1 0 -0.749705 -0.230601 1.951756 18 1 0 -2.434173 -0.740668 1.900507 19 8 0 -1.131762 -1.419439 -0.281640 20 1 0 -1.223633 -1.599238 -1.218475 21 8 0 2.862303 0.311664 0.199102 22 8 0 3.702207 -0.678853 0.133901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092870 0.000000 3 H 1.763599 1.090187 0.000000 4 H 1.770909 1.089487 1.770097 0.000000 5 C 2.170180 1.526787 2.172563 2.157486 0.000000 6 C 2.708357 2.498780 2.784206 3.450799 1.537551 7 H 2.889369 2.630913 2.466555 3.665235 2.144303 8 H 2.486892 2.731917 3.163903 3.699329 2.142306 9 C 4.196447 3.913886 4.183877 4.750989 2.617441 10 H 4.744946 4.229936 4.349415 4.975762 2.899799 11 H 4.759852 4.629258 4.772625 5.569672 3.520047 12 C 4.794999 4.605209 5.158447 5.261587 3.187559 13 H 4.849974 4.516455 5.170850 4.969591 3.036006 14 H 4.634810 4.688890 5.353800 5.356207 3.458133 15 C 3.459109 2.502373 2.755022 2.749372 1.521384 16 H 3.794390 2.808675 2.620722 3.192705 2.161314 17 H 4.302425 3.454556 3.786087 3.711599 2.165166 18 H 3.706901 2.685331 3.005788 2.480108 2.152332 19 O 2.724201 2.413524 3.364510 2.626874 1.430186 20 H 2.414361 2.508103 3.541527 2.765462 1.960781 21 O 6.196305 5.986941 6.443916 6.662037 4.548098 22 O 6.998764 6.837377 7.424781 7.401474 5.393850 6 7 8 9 10 6 C 0.000000 7 H 1.092145 0.000000 8 H 1.095320 1.747448 0.000000 9 C 1.527465 2.133372 2.153362 0.000000 10 H 2.163791 2.471644 3.060786 1.090928 0.000000 11 H 2.135698 2.404785 2.453387 1.091725 1.747590 12 C 2.554905 3.467434 2.808891 1.513669 2.139764 13 H 2.947949 3.917726 3.339599 2.187123 2.478234 14 H 2.785111 3.763817 2.599470 2.173832 3.063695 15 C 2.537564 2.855911 3.459875 3.045604 2.753067 16 H 2.751554 2.645478 3.770837 3.253953 2.764143 17 H 2.840951 3.334828 3.783010 2.781324 2.312323 18 H 3.477513 3.794048 4.276310 4.086817 3.808382 19 O 2.436221 3.354968 2.637651 3.112970 3.553571 20 H 2.670859 3.586824 2.467060 3.508320 4.160095 21 O 3.771043 4.500382 4.041987 2.378686 2.662845 22 O 4.814393 5.655776 4.961167 3.559115 3.860759 11 12 13 14 15 11 H 0.000000 12 C 2.121850 0.000000 13 H 3.051398 1.086524 0.000000 14 H 2.535677 1.090708 1.770903 0.000000 15 C 4.033707 3.655083 3.253142 4.284409 0.000000 16 H 4.067859 4.212818 4.004297 4.911381 1.090204 17 H 3.819857 3.115933 2.564489 3.921654 1.088978 18 H 5.098925 4.514989 3.936058 5.072693 1.089143 19 O 4.072695 2.968527 2.528774 3.010900 2.348070 20 H 4.315823 3.300402 3.056018 3.016218 3.190615 21 O 2.504314 1.449346 2.061217 2.058004 4.777606 22 O 3.745997 2.277866 2.507242 2.529941 5.633262 16 17 18 19 20 16 H 0.000000 17 H 1.769726 0.000000 18 H 1.770885 1.760747 0.000000 19 O 3.311272 2.558780 2.630355 0.000000 20 H 4.062835 3.485418 3.454070 0.958347 0.000000 21 O 5.196673 4.051228 5.661699 4.379541 4.728207 22 O 6.201196 4.829601 6.385913 4.907993 5.190369 21 22 21 O 0.000000 22 O 1.300314 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.051712 0.093363 -1.629051 2 6 0 -3.062870 0.048786 -0.537148 3 1 0 -3.521418 0.967669 -0.171229 4 1 0 -3.682273 -0.794047 -0.232264 5 6 0 -1.648311 -0.117519 0.012800 6 6 0 -0.759758 1.017971 -0.521241 7 1 0 -1.271227 1.964650 -0.334211 8 1 0 -0.704190 0.913981 -1.610197 9 6 0 0.653678 1.127734 0.047354 10 1 0 0.616951 1.313458 1.121729 11 1 0 1.132383 2.000983 -0.400017 12 6 0 1.530073 -0.075927 -0.225271 13 1 0 1.250535 -0.954563 0.349527 14 1 0 1.549962 -0.338779 -1.283646 15 6 0 -1.673019 -0.158244 1.533438 16 1 0 -1.974907 0.807848 1.938497 17 1 0 -0.692135 -0.411330 1.933047 18 1 0 -2.378178 -0.915295 1.873816 19 8 0 -1.128132 -1.386767 -0.391987 20 1 0 -1.242123 -1.478407 -1.339108 21 8 0 2.878902 0.294067 0.154689 22 8 0 3.715426 -0.685592 -0.022262 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4884912 0.7155993 0.6912775 ********************************************************************** 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 -- -19.36665 -19.31375 -19.26048 -10.35688 -10.34212 Alpha occ. eigenvalues -- -10.29915 -10.29851 -10.28572 -10.28102 -1.30079 Alpha occ. eigenvalues -- -1.13895 -0.98424 -0.91706 -0.86395 -0.80451 Alpha occ. eigenvalues -- -0.77944 -0.71794 -0.67425 -0.61840 -0.61167 Alpha occ. eigenvalues -- -0.58782 -0.57714 -0.56450 -0.54947 -0.51952 Alpha occ. eigenvalues -- -0.50950 -0.49656 -0.47794 -0.46371 -0.46252 Alpha occ. eigenvalues -- -0.45102 -0.44260 -0.43355 -0.41208 -0.36830 Alpha occ. eigenvalues -- -0.35993 -0.35750 Alpha virt. eigenvalues -- 0.02318 0.03363 0.03510 0.04057 0.05279 Alpha virt. eigenvalues -- 0.05310 0.05510 0.05797 0.06041 0.07632 Alpha virt. eigenvalues -- 0.07931 0.08016 0.08638 0.09741 0.10609 Alpha virt. eigenvalues -- 0.10905 0.11180 0.11522 0.12011 0.12367 Alpha virt. eigenvalues -- 0.12791 0.13348 0.13520 0.14106 0.14351 Alpha virt. eigenvalues -- 0.14570 0.14972 0.15460 0.15821 0.16551 Alpha virt. eigenvalues -- 0.17042 0.17611 0.18056 0.18489 0.19033 Alpha virt. eigenvalues -- 0.19419 0.19884 0.20755 0.21062 0.21896 Alpha virt. eigenvalues -- 0.21909 0.22469 0.22853 0.23407 0.24017 Alpha virt. eigenvalues -- 0.24306 0.24499 0.25117 0.25571 0.26260 Alpha virt. eigenvalues -- 0.26301 0.26997 0.27464 0.27761 0.28522 Alpha virt. eigenvalues -- 0.28530 0.28674 0.29490 0.30415 0.30637 Alpha virt. eigenvalues -- 0.30922 0.31837 0.31988 0.32612 0.33215 Alpha virt. eigenvalues -- 0.34047 0.34353 0.34545 0.35043 0.35606 Alpha virt. eigenvalues -- 0.36376 0.36566 0.36859 0.37106 0.37608 Alpha virt. eigenvalues -- 0.37908 0.38330 0.39045 0.39149 0.39561 Alpha virt. eigenvalues -- 0.40358 0.40555 0.41315 0.41435 0.41628 Alpha virt. eigenvalues -- 0.41940 0.42798 0.42944 0.43441 0.43976 Alpha virt. eigenvalues -- 0.45068 0.45546 0.45628 0.45946 0.46484 Alpha virt. eigenvalues -- 0.46983 0.47177 0.47320 0.47751 0.48381 Alpha virt. eigenvalues -- 0.48878 0.49658 0.50635 0.50734 0.51322 Alpha virt. eigenvalues -- 0.51802 0.52565 0.53148 0.53314 0.54229 Alpha virt. eigenvalues -- 0.54437 0.54734 0.55232 0.55545 0.56118 Alpha virt. eigenvalues -- 0.56963 0.57315 0.58137 0.58572 0.58759 Alpha virt. eigenvalues -- 0.59167 0.59946 0.60471 0.61230 0.61666 Alpha virt. eigenvalues -- 0.61886 0.63088 0.63268 0.63601 0.64351 Alpha virt. eigenvalues -- 0.64654 0.65260 0.65615 0.66851 0.67780 Alpha virt. eigenvalues -- 0.68748 0.69367 0.69870 0.70623 0.71270 Alpha virt. eigenvalues -- 0.72019 0.72837 0.73793 0.74191 0.74903 Alpha virt. eigenvalues -- 0.75610 0.75743 0.76568 0.76867 0.77365 Alpha virt. eigenvalues -- 0.78640 0.79574 0.79869 0.80533 0.80704 Alpha virt. eigenvalues -- 0.81288 0.81980 0.82946 0.83306 0.83380 Alpha virt. eigenvalues -- 0.83905 0.84432 0.85454 0.85791 0.85877 Alpha virt. eigenvalues -- 0.86466 0.87667 0.88070 0.88201 0.88725 Alpha virt. eigenvalues -- 0.89332 0.89792 0.90496 0.91022 0.91568 Alpha virt. eigenvalues -- 0.91838 0.92238 0.93416 0.94204 0.94687 Alpha virt. eigenvalues -- 0.94721 0.95206 0.95805 0.96562 0.97587 Alpha virt. eigenvalues -- 0.98363 0.98557 0.99168 1.00002 1.00532 Alpha virt. eigenvalues -- 1.01362 1.01888 1.03122 1.03512 1.03919 Alpha virt. eigenvalues -- 1.04996 1.05532 1.05815 1.06752 1.06960 Alpha virt. eigenvalues -- 1.07577 1.08931 1.09474 1.10374 1.10963 Alpha virt. eigenvalues -- 1.11155 1.11937 1.12507 1.12885 1.13319 Alpha virt. eigenvalues -- 1.13911 1.15093 1.15614 1.16290 1.17071 Alpha virt. eigenvalues -- 1.17454 1.18754 1.19578 1.20380 1.20791 Alpha virt. eigenvalues -- 1.22096 1.22513 1.23139 1.23563 1.24264 Alpha virt. eigenvalues -- 1.25430 1.25956 1.26757 1.27153 1.27834 Alpha virt. eigenvalues -- 1.28372 1.29087 1.29596 1.30494 1.31489 Alpha virt. eigenvalues -- 1.31603 1.33134 1.33833 1.34279 1.35890 Alpha virt. eigenvalues -- 1.36054 1.36380 1.37581 1.38145 1.39599 Alpha virt. eigenvalues -- 1.40160 1.42063 1.42590 1.42738 1.43755 Alpha virt. eigenvalues -- 1.44178 1.44854 1.45156 1.45354 1.45831 Alpha virt. eigenvalues -- 1.46927 1.47508 1.47902 1.49319 1.49550 Alpha virt. eigenvalues -- 1.50299 1.51102 1.52356 1.52905 1.53748 Alpha virt. eigenvalues -- 1.54920 1.55689 1.56548 1.56681 1.57527 Alpha virt. eigenvalues -- 1.57616 1.58539 1.59030 1.59604 1.59710 Alpha virt. eigenvalues -- 1.61136 1.61712 1.62552 1.62683 1.63384 Alpha virt. eigenvalues -- 1.63782 1.64748 1.65273 1.66050 1.66979 Alpha virt. eigenvalues -- 1.67240 1.67836 1.68540 1.69162 1.69439 Alpha virt. eigenvalues -- 1.70239 1.71015 1.71857 1.72014 1.72842 Alpha virt. eigenvalues -- 1.73237 1.74217 1.74981 1.75836 1.76542 Alpha virt. eigenvalues -- 1.77737 1.78648 1.78948 1.80173 1.80759 Alpha virt. eigenvalues -- 1.81293 1.81913 1.83338 1.83869 1.85203 Alpha virt. eigenvalues -- 1.85809 1.86705 1.87379 1.87959 1.88698 Alpha virt. eigenvalues -- 1.89207 1.90234 1.91065 1.91741 1.92160 Alpha virt. eigenvalues -- 1.93318 1.94635 1.95758 1.95959 1.96772 Alpha virt. eigenvalues -- 1.98245 1.99525 2.00504 2.01333 2.02128 Alpha virt. eigenvalues -- 2.02360 2.03361 2.03666 2.05226 2.06057 Alpha virt. eigenvalues -- 2.07127 2.07706 2.08584 2.08724 2.10091 Alpha virt. eigenvalues -- 2.11314 2.11929 2.13139 2.13308 2.16025 Alpha virt. eigenvalues -- 2.16276 2.17199 2.17531 2.18558 2.19190 Alpha virt. eigenvalues -- 2.20375 2.20775 2.21563 2.22076 2.22544 Alpha virt. eigenvalues -- 2.23791 2.25157 2.25855 2.26812 2.28546 Alpha virt. eigenvalues -- 2.29546 2.30667 2.30850 2.32249 2.32773 Alpha virt. eigenvalues -- 2.34189 2.35713 2.37049 2.37347 2.40073 Alpha virt. eigenvalues -- 2.40904 2.41777 2.43433 2.43589 2.45391 Alpha virt. eigenvalues -- 2.45725 2.48148 2.48341 2.51220 2.52838 Alpha virt. eigenvalues -- 2.55640 2.57450 2.58040 2.60451 2.62149 Alpha virt. eigenvalues -- 2.62382 2.65154 2.65679 2.67850 2.68864 Alpha virt. eigenvalues -- 2.71246 2.71864 2.75222 2.76110 2.80853 Alpha virt. eigenvalues -- 2.81757 2.82724 2.85027 2.85534 2.89116 Alpha virt. eigenvalues -- 2.91775 2.93175 2.94532 2.96478 2.99693 Alpha virt. eigenvalues -- 3.01832 3.03809 3.05423 3.06398 3.07944 Alpha virt. eigenvalues -- 3.10689 3.12347 3.13917 3.18338 3.19532 Alpha virt. eigenvalues -- 3.22250 3.23414 3.25119 3.27397 3.29213 Alpha virt. eigenvalues -- 3.31285 3.31867 3.32557 3.33934 3.35408 Alpha virt. eigenvalues -- 3.36596 3.37308 3.38689 3.39788 3.41202 Alpha virt. eigenvalues -- 3.43721 3.45009 3.46568 3.47622 3.47958 Alpha virt. eigenvalues -- 3.49102 3.50475 3.51861 3.53402 3.54417 Alpha virt. eigenvalues -- 3.56485 3.56896 3.57923 3.58164 3.59145 Alpha virt. eigenvalues -- 3.60085 3.61056 3.61896 3.62691 3.63113 Alpha virt. eigenvalues -- 3.64956 3.66441 3.67854 3.68040 3.69235 Alpha virt. eigenvalues -- 3.70931 3.71934 3.72893 3.74500 3.75179 Alpha virt. eigenvalues -- 3.75832 3.77358 3.77867 3.79572 3.79916 Alpha virt. eigenvalues -- 3.81273 3.81880 3.82766 3.84604 3.85685 Alpha virt. eigenvalues -- 3.87040 3.88306 3.88987 3.90414 3.91627 Alpha virt. eigenvalues -- 3.92417 3.93348 3.94802 3.95700 3.97358 Alpha virt. eigenvalues -- 3.98675 3.99360 4.00271 4.00943 4.02336 Alpha virt. eigenvalues -- 4.03017 4.04505 4.04634 4.06563 4.08067 Alpha virt. eigenvalues -- 4.09254 4.09710 4.11623 4.12527 4.14345 Alpha virt. eigenvalues -- 4.14705 4.15438 4.17303 4.17453 4.19069 Alpha virt. eigenvalues -- 4.20630 4.23735 4.24339 4.24945 4.26790 Alpha virt. eigenvalues -- 4.28633 4.31150 4.32081 4.33104 4.33893 Alpha virt. eigenvalues -- 4.36331 4.38211 4.38509 4.41318 4.41891 Alpha virt. eigenvalues -- 4.42676 4.43931 4.44222 4.45953 4.47695 Alpha virt. eigenvalues -- 4.48768 4.50367 4.51844 4.52989 4.53354 Alpha virt. eigenvalues -- 4.55743 4.56886 4.57598 4.57969 4.59706 Alpha virt. eigenvalues -- 4.62207 4.64163 4.64924 4.66643 4.67834 Alpha virt. eigenvalues -- 4.68592 4.69349 4.72350 4.73262 4.74692 Alpha virt. eigenvalues -- 4.75721 4.77378 4.78351 4.78942 4.80601 Alpha virt. eigenvalues -- 4.82722 4.83930 4.86086 4.86561 4.87586 Alpha virt. eigenvalues -- 4.89336 4.91110 4.91797 4.93902 4.95984 Alpha virt. eigenvalues -- 4.96809 4.97314 4.99832 5.00385 5.02718 Alpha virt. eigenvalues -- 5.05835 5.07117 5.07779 5.08254 5.10168 Alpha virt. eigenvalues -- 5.10956 5.12176 5.14392 5.15102 5.16484 Alpha virt. eigenvalues -- 5.18261 5.20632 5.22049 5.22261 5.22782 Alpha virt. eigenvalues -- 5.25032 5.26526 5.27018 5.27100 5.30964 Alpha virt. eigenvalues -- 5.31937 5.34071 5.36442 5.38434 5.38545 Alpha virt. eigenvalues -- 5.39675 5.40418 5.42939 5.45403 5.46271 Alpha virt. eigenvalues -- 5.47716 5.48938 5.52324 5.52960 5.55226 Alpha virt. eigenvalues -- 5.56169 5.59926 5.62311 5.63712 5.64818 Alpha virt. eigenvalues -- 5.67339 5.69087 5.70446 5.77021 5.81128 Alpha virt. eigenvalues -- 5.82175 5.83976 5.87852 5.88904 5.90168 Alpha virt. eigenvalues -- 5.91209 5.93815 5.96088 5.96920 5.97844 Alpha virt. eigenvalues -- 6.00622 6.02057 6.03350 6.06908 6.10165 Alpha virt. eigenvalues -- 6.13722 6.15635 6.18797 6.21034 6.26294 Alpha virt. eigenvalues -- 6.28411 6.34148 6.39731 6.40643 6.44963 Alpha virt. eigenvalues -- 6.49316 6.51212 6.57930 6.58897 6.60233 Alpha virt. eigenvalues -- 6.61642 6.64359 6.67508 6.67704 6.71535 Alpha virt. eigenvalues -- 6.73544 6.74458 6.76409 6.77835 6.78706 Alpha virt. eigenvalues -- 6.86928 6.90433 6.92635 6.93304 7.05802 Alpha virt. eigenvalues -- 7.06000 7.16324 7.18348 7.19977 7.25732 Alpha virt. eigenvalues -- 7.26756 7.27781 7.34490 7.39503 7.44499 Alpha virt. eigenvalues -- 7.54952 7.68037 7.80732 7.95893 7.97305 Alpha virt. eigenvalues -- 8.28016 8.38283 13.21267 14.47662 16.94217 Alpha virt. eigenvalues -- 17.45362 17.59399 17.79018 18.29092 18.57111 Alpha virt. eigenvalues -- 19.43591 Beta occ. eigenvalues -- -19.35773 -19.29699 -19.26048 -10.35687 -10.34248 Beta occ. eigenvalues -- -10.29916 -10.29852 -10.28572 -10.28102 -1.27241 Beta occ. eigenvalues -- -1.13895 -0.95823 -0.91282 -0.85711 -0.80443 Beta occ. eigenvalues -- -0.77112 -0.71549 -0.67402 -0.60147 -0.59720 Beta occ. eigenvalues -- -0.58096 -0.56887 -0.55061 -0.54381 -0.50869 Beta occ. eigenvalues -- -0.50539 -0.48074 -0.47496 -0.46218 -0.45960 Beta occ. eigenvalues -- -0.44410 -0.43761 -0.42560 -0.41187 -0.36689 Beta occ. eigenvalues -- -0.34131 Beta virt. eigenvalues -- -0.02442 0.02324 0.03369 0.03518 0.04086 Beta virt. eigenvalues -- 0.05278 0.05321 0.05528 0.05862 0.06129 Beta virt. eigenvalues -- 0.07633 0.08064 0.08102 0.08734 0.09751 Beta virt. eigenvalues -- 0.10608 0.10919 0.11197 0.11534 0.12028 Beta virt. eigenvalues -- 0.12419 0.12821 0.13419 0.13538 0.14131 Beta virt. eigenvalues -- 0.14363 0.14611 0.15033 0.15506 0.15857 Beta virt. eigenvalues -- 0.16634 0.17085 0.17760 0.18131 0.18693 Beta virt. eigenvalues -- 0.19192 0.19461 0.19898 0.20769 0.21115 Beta virt. eigenvalues -- 0.21917 0.22339 0.22583 0.22972 0.23444 Beta virt. eigenvalues -- 0.24068 0.24365 0.25058 0.25167 0.25613 Beta virt. eigenvalues -- 0.26304 0.26619 0.27223 0.27544 0.27849 Beta virt. eigenvalues -- 0.28554 0.28589 0.28699 0.29556 0.30595 Beta virt. eigenvalues -- 0.30772 0.30986 0.31860 0.32004 0.32668 Beta virt. eigenvalues -- 0.33300 0.34078 0.34366 0.34568 0.35082 Beta virt. eigenvalues -- 0.35664 0.36423 0.36607 0.36883 0.37128 Beta virt. eigenvalues -- 0.37630 0.37934 0.38364 0.39065 0.39189 Beta virt. eigenvalues -- 0.39600 0.40395 0.40570 0.41320 0.41458 Beta virt. eigenvalues -- 0.41660 0.41980 0.42843 0.42999 0.43467 Beta virt. eigenvalues -- 0.43990 0.45081 0.45579 0.45654 0.46031 Beta virt. eigenvalues -- 0.46513 0.46997 0.47191 0.47318 0.47760 Beta virt. eigenvalues -- 0.48412 0.48895 0.49670 0.50642 0.50762 Beta virt. eigenvalues -- 0.51331 0.51834 0.52591 0.53155 0.53328 Beta virt. eigenvalues -- 0.54248 0.54455 0.54751 0.55240 0.55589 Beta virt. eigenvalues -- 0.56111 0.56974 0.57393 0.58169 0.58606 Beta virt. eigenvalues -- 0.58770 0.59190 0.60004 0.60489 0.61276 Beta virt. eigenvalues -- 0.61793 0.61902 0.63109 0.63320 0.63663 Beta virt. eigenvalues -- 0.64375 0.64710 0.65279 0.65728 0.66919 Beta virt. eigenvalues -- 0.67873 0.68798 0.69421 0.70073 0.70707 Beta virt. eigenvalues -- 0.71346 0.72106 0.72862 0.73901 0.74256 Beta virt. eigenvalues -- 0.74944 0.75711 0.75803 0.76641 0.76905 Beta virt. eigenvalues -- 0.77487 0.78738 0.79737 0.80004 0.80644 Beta virt. eigenvalues -- 0.81050 0.81335 0.82053 0.83033 0.83400 Beta virt. eigenvalues -- 0.83452 0.83929 0.84612 0.85489 0.85907 Beta virt. eigenvalues -- 0.85961 0.86515 0.87701 0.88139 0.88256 Beta virt. eigenvalues -- 0.88766 0.89431 0.89847 0.90516 0.91052 Beta virt. eigenvalues -- 0.91605 0.91879 0.92292 0.93454 0.94223 Beta virt. eigenvalues -- 0.94713 0.94790 0.95234 0.95869 0.96585 Beta virt. eigenvalues -- 0.97704 0.98456 0.98574 0.99225 1.00012 Beta virt. eigenvalues -- 1.00543 1.01389 1.01925 1.03189 1.03589 Beta virt. eigenvalues -- 1.03998 1.05066 1.05614 1.05878 1.06870 Beta virt. eigenvalues -- 1.07018 1.07676 1.08957 1.09526 1.10413 Beta virt. eigenvalues -- 1.11030 1.11212 1.11943 1.12549 1.12991 Beta virt. eigenvalues -- 1.13402 1.13979 1.15238 1.15925 1.16303 Beta virt. eigenvalues -- 1.17086 1.17501 1.18786 1.19593 1.20406 Beta virt. eigenvalues -- 1.20879 1.22269 1.22546 1.23150 1.23731 Beta virt. eigenvalues -- 1.24304 1.25469 1.26001 1.26801 1.27212 Beta virt. eigenvalues -- 1.27866 1.28372 1.29110 1.29701 1.30579 Beta virt. eigenvalues -- 1.31573 1.31673 1.33294 1.34087 1.34399 Beta virt. eigenvalues -- 1.35976 1.36178 1.36403 1.37663 1.38206 Beta virt. eigenvalues -- 1.39627 1.40181 1.42116 1.42640 1.42863 Beta virt. eigenvalues -- 1.43790 1.44214 1.44974 1.45265 1.45460 Beta virt. eigenvalues -- 1.45938 1.46962 1.47771 1.47980 1.49334 Beta virt. eigenvalues -- 1.49592 1.50332 1.51111 1.52378 1.53051 Beta virt. eigenvalues -- 1.53844 1.54953 1.55769 1.56599 1.56721 Beta virt. eigenvalues -- 1.57560 1.57652 1.58561 1.59061 1.59656 Beta virt. eigenvalues -- 1.59743 1.61178 1.61733 1.62594 1.62800 Beta virt. eigenvalues -- 1.63435 1.63825 1.64763 1.65317 1.66094 Beta virt. eigenvalues -- 1.67029 1.67314 1.67908 1.68601 1.69189 Beta virt. eigenvalues -- 1.69526 1.70303 1.71088 1.71900 1.72064 Beta virt. eigenvalues -- 1.72889 1.73329 1.74283 1.75029 1.75890 Beta virt. eigenvalues -- 1.76608 1.77796 1.78661 1.78983 1.80264 Beta virt. eigenvalues -- 1.80797 1.81321 1.82003 1.83411 1.83891 Beta virt. eigenvalues -- 1.85222 1.85884 1.86754 1.87404 1.88041 Beta virt. eigenvalues -- 1.88732 1.89389 1.90330 1.91241 1.91856 Beta virt. eigenvalues -- 1.92176 1.93398 1.94660 1.95878 1.96139 Beta virt. eigenvalues -- 1.96983 1.98360 1.99661 2.00742 2.01390 Beta virt. eigenvalues -- 2.02293 2.02553 2.03532 2.03718 2.05569 Beta virt. eigenvalues -- 2.06292 2.07370 2.07836 2.08752 2.09340 Beta virt. eigenvalues -- 2.10661 2.11690 2.12175 2.13420 2.13681 Beta virt. eigenvalues -- 2.16336 2.16672 2.17604 2.18070 2.18899 Beta virt. eigenvalues -- 2.19641 2.20688 2.21130 2.21898 2.22352 Beta virt. eigenvalues -- 2.22682 2.23875 2.25396 2.26043 2.27346 Beta virt. eigenvalues -- 2.28798 2.29658 2.30776 2.31165 2.32565 Beta virt. eigenvalues -- 2.32953 2.34564 2.35831 2.37357 2.37561 Beta virt. eigenvalues -- 2.40291 2.41114 2.41908 2.43644 2.43811 Beta virt. eigenvalues -- 2.45612 2.45897 2.48277 2.48446 2.51404 Beta virt. eigenvalues -- 2.52940 2.55873 2.57616 2.58237 2.60736 Beta virt. eigenvalues -- 2.62279 2.62534 2.65214 2.65928 2.68272 Beta virt. eigenvalues -- 2.69018 2.71467 2.72079 2.75489 2.76475 Beta virt. eigenvalues -- 2.81020 2.82147 2.83058 2.85285 2.85871 Beta virt. eigenvalues -- 2.89254 2.91935 2.93236 2.94689 2.96547 Beta virt. eigenvalues -- 2.99975 3.02323 3.03960 3.05710 3.06574 Beta virt. eigenvalues -- 3.08150 3.10796 3.12473 3.14107 3.18736 Beta virt. eigenvalues -- 3.20356 3.22539 3.23658 3.25211 3.27769 Beta virt. eigenvalues -- 3.29640 3.31343 3.31953 3.32733 3.33980 Beta virt. eigenvalues -- 3.35496 3.36657 3.37362 3.38705 3.39944 Beta virt. eigenvalues -- 3.41273 3.43751 3.45122 3.46688 3.47884 Beta virt. eigenvalues -- 3.48085 3.49150 3.50663 3.51893 3.53425 Beta virt. eigenvalues -- 3.54452 3.56515 3.56945 3.57936 3.58197 Beta virt. eigenvalues -- 3.59187 3.60113 3.61074 3.61922 3.62718 Beta virt. eigenvalues -- 3.63181 3.64979 3.66495 3.67905 3.68056 Beta virt. eigenvalues -- 3.69260 3.70944 3.72061 3.72948 3.74593 Beta virt. eigenvalues -- 3.75203 3.75866 3.77416 3.77916 3.79600 Beta virt. eigenvalues -- 3.79942 3.81326 3.81902 3.82831 3.84646 Beta virt. eigenvalues -- 3.85757 3.87072 3.88394 3.89027 3.90462 Beta virt. eigenvalues -- 3.91670 3.92499 3.93372 3.94879 3.95737 Beta virt. eigenvalues -- 3.97393 3.98718 3.99377 4.00382 4.00958 Beta virt. eigenvalues -- 4.02368 4.03056 4.04590 4.04719 4.06618 Beta virt. eigenvalues -- 4.08109 4.09349 4.10064 4.11688 4.12723 Beta virt. eigenvalues -- 4.14483 4.14873 4.15512 4.17422 4.17810 Beta virt. eigenvalues -- 4.19171 4.20697 4.23815 4.24758 4.25038 Beta virt. eigenvalues -- 4.27241 4.28741 4.31382 4.32183 4.33424 Beta virt. eigenvalues -- 4.33972 4.36521 4.38499 4.39132 4.41435 Beta virt. eigenvalues -- 4.42480 4.43517 4.44069 4.44484 4.46272 Beta virt. eigenvalues -- 4.47835 4.48844 4.51013 4.52069 4.53263 Beta virt. eigenvalues -- 4.53649 4.55897 4.57418 4.57988 4.58225 Beta virt. eigenvalues -- 4.59917 4.62513 4.64194 4.64998 4.66903 Beta virt. eigenvalues -- 4.68091 4.68742 4.69539 4.72572 4.73310 Beta virt. eigenvalues -- 4.74859 4.75822 4.77679 4.78543 4.78978 Beta virt. eigenvalues -- 4.80652 4.82844 4.84117 4.86136 4.86623 Beta virt. eigenvalues -- 4.87649 4.89406 4.91126 4.91873 4.93970 Beta virt. eigenvalues -- 4.96057 4.96835 4.97377 4.99921 5.00443 Beta virt. eigenvalues -- 5.02795 5.05879 5.07148 5.07814 5.08292 Beta virt. eigenvalues -- 5.10262 5.11005 5.12204 5.14445 5.15161 Beta virt. eigenvalues -- 5.16511 5.18300 5.20655 5.22225 5.22289 Beta virt. eigenvalues -- 5.22796 5.25106 5.26551 5.27103 5.27128 Beta virt. eigenvalues -- 5.31011 5.31961 5.34116 5.36474 5.38473 Beta virt. eigenvalues -- 5.38571 5.39713 5.40477 5.42967 5.45446 Beta virt. eigenvalues -- 5.46305 5.47734 5.48955 5.52348 5.52995 Beta virt. eigenvalues -- 5.55315 5.56231 5.59953 5.62373 5.63872 Beta virt. eigenvalues -- 5.64868 5.67386 5.69334 5.70941 5.77158 Beta virt. eigenvalues -- 5.81278 5.82206 5.84193 5.87937 5.89518 Beta virt. eigenvalues -- 5.90218 5.91332 5.94125 5.97009 5.98122 Beta virt. eigenvalues -- 5.98369 6.00782 6.02285 6.03775 6.06988 Beta virt. eigenvalues -- 6.10343 6.14258 6.15853 6.22523 6.25062 Beta virt. eigenvalues -- 6.28031 6.29338 6.34577 6.40643 6.42851 Beta virt. eigenvalues -- 6.46896 6.50290 6.51338 6.58133 6.60225 Beta virt. eigenvalues -- 6.60879 6.63078 6.64789 6.67779 6.69595 Beta virt. eigenvalues -- 6.72228 6.73818 6.76589 6.77977 6.79798 Beta virt. eigenvalues -- 6.83165 6.87295 6.92414 6.95051 6.97499 Beta virt. eigenvalues -- 7.05818 7.06012 7.19077 7.20172 7.21022 Beta virt. eigenvalues -- 7.26433 7.27611 7.30165 7.35758 7.39589 Beta virt. eigenvalues -- 7.47618 7.54964 7.68127 7.81703 7.97032 Beta virt. eigenvalues -- 7.97355 8.29041 8.38286 13.24243 14.49083 Beta virt. eigenvalues -- 16.94222 17.45370 17.59404 17.79013 18.29090 Beta virt. eigenvalues -- 18.57095 19.43589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380508 0.459487 0.013240 -0.004403 -0.036400 -0.025328 2 C 0.459487 7.200426 0.491516 0.446885 -0.535957 -0.054658 3 H 0.013240 0.491516 0.356757 0.008039 -0.055253 -0.028515 4 H -0.004403 0.446885 0.008039 0.380833 -0.029399 0.009159 5 C -0.036400 -0.535957 -0.055253 -0.029399 5.952425 -0.162036 6 C -0.025328 -0.054658 -0.028515 0.009159 -0.162036 6.400435 7 H -0.013933 -0.021217 -0.009723 0.003501 -0.100181 0.440642 8 H -0.033195 -0.143442 -0.008677 -0.005950 -0.178466 0.443842 9 C 0.002775 0.005581 0.009667 -0.001930 0.139780 -0.210544 10 H 0.000643 -0.006993 -0.000869 -0.000525 0.025980 -0.021304 11 H 0.000524 0.011817 0.001926 0.000509 -0.007698 -0.182087 12 C 0.002693 0.004935 0.002401 0.000828 0.019755 0.042239 13 H -0.000586 0.003499 0.001533 0.000074 -0.000550 -0.047772 14 H 0.000614 -0.001829 -0.000722 0.000248 0.010720 0.033288 15 C -0.001691 -0.201385 -0.028600 -0.052671 -0.721564 0.050176 16 H -0.003650 -0.050532 -0.007336 -0.004300 -0.076564 0.007330 17 H 0.000295 0.039105 0.005573 -0.003943 -0.073521 -0.077936 18 H 0.001731 -0.059040 -0.011934 -0.011044 -0.108164 0.026265 19 O 0.005308 0.046718 0.000798 -0.009586 -0.594836 0.033307 20 H 0.003426 -0.033752 -0.003987 0.006575 0.027357 0.065331 21 O -0.000073 0.001050 0.000033 0.000046 -0.006912 0.013541 22 O 0.000052 0.000109 -0.000032 0.000006 0.001330 0.005460 7 8 9 10 11 12 1 H -0.013933 -0.033195 0.002775 0.000643 0.000524 0.002693 2 C -0.021217 -0.143442 0.005581 -0.006993 0.011817 0.004935 3 H -0.009723 -0.008677 0.009667 -0.000869 0.001926 0.002401 4 H 0.003501 -0.005950 -0.001930 -0.000525 0.000509 0.000828 5 C -0.100181 -0.178466 0.139780 0.025980 -0.007698 0.019755 6 C 0.440642 0.443842 -0.210544 -0.021304 -0.182087 0.042239 7 H 0.683286 -0.015760 -0.187008 -0.028841 -0.052529 0.013129 8 H -0.015760 0.668051 -0.086842 -0.030374 -0.013504 -0.041237 9 C -0.187008 -0.086842 5.949851 0.395002 0.498496 -0.063875 10 H -0.028841 -0.030374 0.395002 0.660277 -0.081253 0.025187 11 H -0.052529 -0.013504 0.498496 -0.081253 0.732140 -0.153009 12 C 0.013129 -0.041237 -0.063875 0.025187 -0.153009 6.000125 13 H 0.003339 0.012585 0.027470 -0.108770 0.018753 0.175579 14 H -0.001752 -0.035057 -0.054998 0.063066 -0.039064 0.374456 15 C 0.010478 0.075377 -0.051230 -0.007024 -0.002167 -0.058463 16 H 0.009377 0.010208 -0.015211 -0.002321 -0.001689 -0.001629 17 H 0.002340 0.002877 0.008726 -0.022900 0.003649 0.014535 18 H -0.000627 0.005013 -0.005919 0.008905 -0.001491 -0.001406 19 O 0.011874 0.024551 -0.008486 -0.007741 0.004557 -0.017552 20 H -0.002422 0.000478 -0.009276 0.002221 -0.001999 0.012858 21 O 0.001661 0.001917 -0.068353 -0.007278 0.015341 -0.022381 22 O 0.000339 0.001359 -0.021496 -0.003287 -0.004651 -0.120056 13 14 15 16 17 18 1 H -0.000586 0.000614 -0.001691 -0.003650 0.000295 0.001731 2 C 0.003499 -0.001829 -0.201385 -0.050532 0.039105 -0.059040 3 H 0.001533 -0.000722 -0.028600 -0.007336 0.005573 -0.011934 4 H 0.000074 0.000248 -0.052671 -0.004300 -0.003943 -0.011044 5 C -0.000550 0.010720 -0.721564 -0.076564 -0.073521 -0.108164 6 C -0.047772 0.033288 0.050176 0.007330 -0.077936 0.026265 7 H 0.003339 -0.001752 0.010478 0.009377 0.002340 -0.000627 8 H 0.012585 -0.035057 0.075377 0.010208 0.002877 0.005013 9 C 0.027470 -0.054998 -0.051230 -0.015211 0.008726 -0.005919 10 H -0.108770 0.063066 -0.007024 -0.002321 -0.022900 0.008905 11 H 0.018753 -0.039064 -0.002167 -0.001689 0.003649 -0.001491 12 C 0.175579 0.374456 -0.058463 -0.001629 0.014535 -0.001406 13 H 0.898949 -0.317577 -0.020303 -0.002925 -0.012860 -0.007708 14 H -0.317577 0.708976 -0.000155 0.001357 0.001060 0.000651 15 C -0.020303 -0.000155 6.990980 0.447769 0.322715 0.596281 16 H -0.002925 0.001357 0.447769 0.346924 -0.010545 0.025061 17 H -0.012860 0.001060 0.322715 -0.010545 0.501683 -0.065509 18 H -0.007708 0.000651 0.596281 0.025061 -0.065509 0.491824 19 O 0.060943 -0.018563 0.045625 -0.001459 0.068240 -0.037624 20 H -0.015857 0.009390 -0.014273 0.001586 -0.012259 0.007295 21 O 0.032112 0.031152 0.004328 -0.000750 -0.003491 -0.000228 22 O 0.043493 0.023727 -0.001437 -0.000098 0.000946 -0.000020 19 20 21 22 1 H 0.005308 0.003426 -0.000073 0.000052 2 C 0.046718 -0.033752 0.001050 0.000109 3 H 0.000798 -0.003987 0.000033 -0.000032 4 H -0.009586 0.006575 0.000046 0.000006 5 C -0.594836 0.027357 -0.006912 0.001330 6 C 0.033307 0.065331 0.013541 0.005460 7 H 0.011874 -0.002422 0.001661 0.000339 8 H 0.024551 0.000478 0.001917 0.001359 9 C -0.008486 -0.009276 -0.068353 -0.021496 10 H -0.007741 0.002221 -0.007278 -0.003287 11 H 0.004557 -0.001999 0.015341 -0.004651 12 C -0.017552 0.012858 -0.022381 -0.120056 13 H 0.060943 -0.015857 0.032112 0.043493 14 H -0.018563 0.009390 0.031152 0.023727 15 C 0.045625 -0.014273 0.004328 -0.001437 16 H -0.001459 0.001586 -0.000750 -0.000098 17 H 0.068240 -0.012259 -0.003491 0.000946 18 H -0.037624 0.007295 -0.000228 -0.000020 19 O 9.201067 0.052128 -0.001945 -0.000835 20 H 0.052128 0.809089 -0.000205 0.000447 21 O -0.001945 -0.000205 8.475597 -0.280139 22 O -0.000835 0.000447 -0.280139 8.749022 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000044 0.001960 0.000611 0.000347 0.000540 -0.000543 2 C 0.001960 0.004298 -0.000963 -0.002125 -0.008207 0.001411 3 H 0.000611 -0.000963 -0.000708 -0.000376 0.001734 0.000324 4 H 0.000347 -0.002125 -0.000376 0.000391 0.003960 -0.000494 5 C 0.000540 -0.008207 0.001734 0.003960 0.080404 -0.027524 6 C -0.000543 0.001411 0.000324 -0.000494 -0.027524 0.037852 7 H 0.000105 -0.001071 -0.000796 -0.000243 -0.002413 0.002881 8 H -0.003452 0.001366 0.000299 0.000001 -0.042133 0.009979 9 C 0.001139 -0.007668 -0.000819 0.000105 0.035818 -0.031555 10 H 0.000316 -0.001209 0.000078 -0.000025 0.025033 -0.016648 11 H -0.000086 0.001261 0.000019 0.000048 -0.010913 0.022309 12 C -0.000187 0.003082 0.000297 -0.000019 -0.006902 -0.006788 13 H -0.000133 -0.001654 -0.000094 0.000099 -0.003643 0.006513 14 H 0.000039 0.000539 0.000091 -0.000082 0.008807 -0.011904 15 C -0.000566 0.004908 0.000250 -0.000660 -0.021610 0.007355 16 H -0.000176 0.001210 0.000278 -0.000060 -0.005814 -0.000862 17 H -0.000123 0.001387 -0.000142 -0.000389 -0.019402 0.001474 18 H -0.000081 0.001974 0.000206 -0.000060 -0.003589 0.000463 19 O -0.000155 -0.000463 -0.000242 -0.000507 -0.004862 0.002522 20 H 0.000281 0.000312 -0.000003 0.000071 0.002044 -0.000945 21 O 0.000005 -0.000135 -0.000023 -0.000001 -0.001304 0.003386 22 O -0.000006 -0.000013 0.000000 0.000005 -0.000667 -0.000216 7 8 9 10 11 12 1 H 0.000105 -0.003452 0.001139 0.000316 -0.000086 -0.000187 2 C -0.001071 0.001366 -0.007668 -0.001209 0.001261 0.003082 3 H -0.000796 0.000299 -0.000819 0.000078 0.000019 0.000297 4 H -0.000243 0.000001 0.000105 -0.000025 0.000048 -0.000019 5 C -0.002413 -0.042133 0.035818 0.025033 -0.010913 -0.006902 6 C 0.002881 0.009979 -0.031555 -0.016648 0.022309 -0.006788 7 H -0.005148 0.007094 -0.004206 -0.002270 0.000997 0.001027 8 H 0.007094 0.054814 -0.028017 -0.017519 0.015808 -0.004222 9 C -0.004206 -0.028017 0.082312 0.035645 -0.030175 -0.018949 10 H -0.002270 -0.017519 0.035645 0.051515 -0.030573 -0.033011 11 H 0.000997 0.015808 -0.030175 -0.030573 0.030681 -0.004338 12 C 0.001027 -0.004222 -0.018949 -0.033011 -0.004338 0.029550 13 H -0.000749 0.003180 -0.028583 0.001062 -0.000521 0.029796 14 H 0.000486 -0.010241 0.004759 0.005696 -0.005674 -0.014469 15 C 0.002123 0.005376 -0.006191 -0.005254 0.003030 -0.000343 16 H 0.001024 0.000849 0.001011 -0.003279 0.000564 0.000694 17 H 0.001672 0.003577 -0.010071 -0.012852 0.002588 0.015801 18 H 0.000096 0.000038 -0.000023 -0.000237 0.000049 -0.001055 19 O -0.000054 0.003089 -0.003525 0.000120 0.000195 0.003131 20 H -0.000072 -0.001571 0.001074 0.000402 -0.000144 -0.000902 21 O -0.000205 0.001352 0.025347 0.005957 0.005764 -0.020192 22 O 0.000081 -0.000327 -0.013822 -0.000835 -0.000202 0.001860 13 14 15 16 17 18 1 H -0.000133 0.000039 -0.000566 -0.000176 -0.000123 -0.000081 2 C -0.001654 0.000539 0.004908 0.001210 0.001387 0.001974 3 H -0.000094 0.000091 0.000250 0.000278 -0.000142 0.000206 4 H 0.000099 -0.000082 -0.000660 -0.000060 -0.000389 -0.000060 5 C -0.003643 0.008807 -0.021610 -0.005814 -0.019402 -0.003589 6 C 0.006513 -0.011904 0.007355 -0.000862 0.001474 0.000463 7 H -0.000749 0.000486 0.002123 0.001024 0.001672 0.000096 8 H 0.003180 -0.010241 0.005376 0.000849 0.003577 0.000038 9 C -0.028583 0.004759 -0.006191 0.001011 -0.010071 -0.000023 10 H 0.001062 0.005696 -0.005254 -0.003279 -0.012852 -0.000237 11 H -0.000521 -0.005674 0.003030 0.000564 0.002588 0.000049 12 C 0.029796 -0.014469 -0.000343 0.000694 0.015801 -0.001055 13 H 0.029852 -0.021164 0.000076 0.000217 0.000372 0.000065 14 H -0.021164 0.062418 -0.001321 -0.000157 -0.001009 -0.000092 15 C 0.000076 -0.001321 0.008521 0.001017 0.000810 0.001556 16 H 0.000217 -0.000157 0.001017 0.000340 0.003494 -0.000735 17 H 0.000372 -0.001009 0.000810 0.003494 0.013653 0.001819 18 H 0.000065 -0.000092 0.001556 -0.000735 0.001819 -0.001146 19 O -0.001002 0.000396 0.000809 0.000486 0.000469 0.000722 20 H -0.000449 0.000492 -0.000129 -0.000101 -0.000455 -0.000074 21 O -0.014455 -0.017793 0.000348 0.000079 -0.002152 0.000054 22 O 0.009862 0.011708 0.000316 0.000038 0.000952 0.000020 19 20 21 22 1 H -0.000155 0.000281 0.000005 -0.000006 2 C -0.000463 0.000312 -0.000135 -0.000013 3 H -0.000242 -0.000003 -0.000023 0.000000 4 H -0.000507 0.000071 -0.000001 0.000005 5 C -0.004862 0.002044 -0.001304 -0.000667 6 C 0.002522 -0.000945 0.003386 -0.000216 7 H -0.000054 -0.000072 -0.000205 0.000081 8 H 0.003089 -0.001571 0.001352 -0.000327 9 C -0.003525 0.001074 0.025347 -0.013822 10 H 0.000120 0.000402 0.005957 -0.000835 11 H 0.000195 -0.000144 0.005764 -0.000202 12 C 0.003131 -0.000902 -0.020192 0.001860 13 H -0.001002 -0.000449 -0.014455 0.009862 14 H 0.000396 0.000492 -0.017793 0.011708 15 C 0.000809 -0.000129 0.000348 0.000316 16 H 0.000486 -0.000101 0.000079 0.000038 17 H 0.000469 -0.000455 -0.002152 0.000952 18 H 0.000722 -0.000074 0.000054 0.000020 19 O -0.000507 -0.000007 -0.000156 0.000029 20 H -0.000007 0.000041 0.000017 -0.000048 21 O -0.000156 0.000017 0.465067 -0.162069 22 O 0.000029 -0.000048 -0.162069 0.863562 Mulliken charges and spin densities: 1 2 1 H 0.247962 -0.000120 2 C -1.602324 0.000200 3 H 0.264165 0.000021 4 H 0.267049 -0.000012 5 C 2.510155 -0.000643 6 C -0.760835 -0.001008 7 H 0.254026 0.000358 8 H 0.346244 -0.000658 9 C -0.252179 0.003608 10 H 0.148198 0.002112 11 H 0.253429 0.000687 12 C -0.209113 -0.026138 13 H 0.256578 0.008647 14 H 0.211012 0.011525 15 C -1.382767 0.000424 16 H 0.329395 0.000118 17 H 0.311216 0.001473 18 H 0.147688 -0.000034 19 O -0.856490 0.000486 20 H 0.095849 -0.000165 21 O -0.185022 0.288892 22 O -0.394238 0.710229 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.823147 0.000088 5 C 2.510155 -0.000643 6 C -0.160565 -0.001308 9 C 0.149448 0.006406 12 C 0.258476 -0.005966 15 C -0.594467 0.001980 19 O -0.760641 0.000321 21 O -0.185022 0.288892 22 O -0.394238 0.710229 Electronic spatial extent (au): = 1712.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0588 Y= 1.6088 Z= -1.1333 Tot= 4.5107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7004 YY= -57.7929 ZZ= -52.0622 XY= 0.7413 XZ= 0.0106 YZ= 1.2338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1819 YY= 1.7256 ZZ= 7.4563 XY= 0.7413 XZ= 0.0106 YZ= 1.2338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.5786 YYY= 0.1288 ZZZ= -7.1523 XYY= 4.6746 XXY= 4.4596 XXZ= -3.2240 XZZ= 4.8333 YZZ= -6.7869 YYZ= -2.2336 XYZ= -3.6311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1851.3589 YYYY= -288.3267 ZZZZ= -241.2048 XXXY= 28.9566 XXXZ= -10.5111 YYYX= -2.7849 YYYZ= 7.4712 ZZZX= 9.5335 ZZZY= 10.4765 XXYY= -321.8408 XXZZ= -303.9612 YYZZ= -81.9516 XXYZ= -0.2096 YYXZ= 1.6385 ZZXY= 5.7141 N-N= 4.884449747415D+02 E-N=-2.056938113560D+03 KE= 4.593188649520D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00044 0.00016 0.00015 2 C(13) -0.00005 -0.05664 -0.02021 -0.01889 3 H(1) 0.00000 0.00457 0.00163 0.00152 4 H(1) 0.00000 -0.00675 -0.00241 -0.00225 5 C(13) 0.00009 0.09777 0.03489 0.03261 6 C(13) -0.00067 -0.75722 -0.27019 -0.25258 7 H(1) -0.00005 -0.22249 -0.07939 -0.07421 8 H(1) 0.00009 0.39533 0.14106 0.13187 9 C(13) -0.00105 -1.17970 -0.42095 -0.39351 10 H(1) -0.00006 -0.26555 -0.09475 -0.08858 11 H(1) -0.00015 -0.65140 -0.23244 -0.21728 12 C(13) -0.01062 -11.94409 -4.26195 -3.98412 13 H(1) 0.00494 22.06580 7.87363 7.36036 14 H(1) 0.00523 23.37621 8.34121 7.79746 15 C(13) 0.00002 0.01717 0.00613 0.00573 16 H(1) 0.00000 0.00420 0.00150 0.00140 17 H(1) 0.00001 0.04094 0.01461 0.01366 18 H(1) 0.00000 -0.00283 -0.00101 -0.00094 19 O(17) 0.00015 -0.08873 -0.03166 -0.02960 20 H(1) 0.00001 0.03956 0.01411 0.01319 21 O(17) 0.03969 -24.05767 -8.58437 -8.02477 22 O(17) 0.03938 -23.87204 -8.51814 -7.96286 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000888 -0.000487 -0.000401 2 Atom 0.001027 -0.000520 -0.000507 3 Atom 0.000794 -0.000380 -0.000414 4 Atom 0.000809 -0.000404 -0.000405 5 Atom 0.002233 -0.001063 -0.001170 6 Atom 0.001692 -0.000764 -0.000929 7 Atom 0.001507 -0.000531 -0.000976 8 Atom 0.002166 -0.001181 -0.000985 9 Atom 0.006911 -0.003105 -0.003806 10 Atom 0.004562 -0.001613 -0.002949 11 Atom 0.002482 0.001848 -0.004330 12 Atom 0.019149 -0.007961 -0.011188 13 Atom 0.015539 -0.005648 -0.009891 14 Atom 0.009414 -0.008028 -0.001386 15 Atom 0.001858 -0.001052 -0.000806 16 Atom 0.001194 -0.000664 -0.000530 17 Atom 0.002404 -0.001601 -0.000803 18 Atom 0.001111 -0.000625 -0.000486 19 Atom 0.002224 -0.001174 -0.001050 20 Atom 0.001843 -0.000967 -0.000876 21 Atom -0.711482 -0.599854 1.311336 22 Atom -1.369987 -1.049226 2.419213 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000085 0.000352 -0.000024 2 Atom -0.000093 0.000133 -0.000008 3 Atom -0.000223 0.000042 -0.000008 4 Atom 0.000082 0.000050 0.000004 5 Atom -0.000047 0.000024 -0.000046 6 Atom -0.001353 0.000118 -0.000184 7 Atom -0.001196 0.000204 -0.000134 8 Atom -0.001059 0.001397 -0.000395 9 Atom -0.004613 0.000247 -0.001130 10 Atom -0.004665 -0.003220 0.001688 11 Atom -0.007110 0.001452 -0.001502 12 Atom 0.000670 0.006304 0.001706 13 Atom 0.007410 -0.002342 -0.000136 14 Atom 0.000864 0.012741 0.001596 15 Atom -0.000120 -0.000707 -0.000006 16 Atom -0.000399 -0.000681 0.000146 17 Atom 0.000123 -0.001847 -0.000058 18 Atom 0.000192 -0.000554 -0.000065 19 Atom 0.000719 0.000871 -0.000015 20 Atom 0.000765 0.000873 0.000227 21 Atom 0.159583 -0.385888 -0.734012 22 Atom 0.269901 -0.724692 -1.335951 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.263 -0.094 -0.088 -0.1115 0.7729 0.6247 1 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.2282 -0.6317 0.7408 Bcc 0.0010 0.524 0.187 0.175 0.9672 -0.0600 0.2468 Baa -0.0005 -0.071 -0.025 -0.024 0.0574 0.9979 0.0309 2 C(13) Bbb -0.0005 -0.070 -0.025 -0.023 -0.0870 -0.0259 0.9959 Bcc 0.0010 0.140 0.050 0.047 0.9946 -0.0598 0.0853 Baa -0.0004 -0.225 -0.080 -0.075 0.1759 0.9786 0.1072 3 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 -0.0530 -0.0993 0.9936 Bcc 0.0008 0.447 0.159 0.149 0.9830 -0.1805 0.0344 Baa -0.0004 -0.219 -0.078 -0.073 -0.0651 0.9964 -0.0547 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 -0.0443 0.0519 0.9977 Bcc 0.0008 0.436 0.155 0.145 0.9969 0.0674 0.0408 Baa -0.0012 -0.159 -0.057 -0.053 -0.0017 0.3461 0.9382 5 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.0159 0.9381 -0.3461 Bcc 0.0022 0.300 0.107 0.100 0.9999 -0.0144 0.0071 Baa -0.0014 -0.187 -0.067 -0.062 0.3799 0.8890 0.2555 6 C(13) Bbb -0.0009 -0.122 -0.043 -0.041 -0.1538 -0.2116 0.9652 Bcc 0.0023 0.309 0.110 0.103 0.9121 -0.4060 0.0564 Baa -0.0011 -0.585 -0.209 -0.195 0.3708 0.8651 0.3379 7 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 -0.2096 -0.2765 0.9379 Bcc 0.0021 1.109 0.396 0.370 0.9048 -0.4186 0.0788 Baa -0.0015 -0.809 -0.289 -0.270 -0.3963 -0.1949 0.8972 8 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.1673 0.9455 0.2792 Bcc 0.0030 1.601 0.571 0.534 0.9028 -0.2607 0.3421 Baa -0.0055 -0.734 -0.262 -0.245 0.2920 0.8111 0.5068 9 C(13) Bbb -0.0033 -0.439 -0.157 -0.146 -0.2274 -0.4559 0.8605 Bcc 0.0087 1.173 0.419 0.391 0.9290 -0.3665 0.0513 Baa -0.0042 -2.220 -0.792 -0.740 0.5171 0.4758 0.7115 10 H(1) Bbb -0.0041 -2.182 -0.779 -0.728 0.1728 0.7561 -0.6312 Bcc 0.0082 4.401 1.571 1.468 0.8383 -0.4494 -0.3088 Baa -0.0050 -2.653 -0.947 -0.885 0.6461 0.7256 0.2367 11 H(1) Bbb -0.0046 -2.467 -0.880 -0.823 -0.2695 -0.0733 0.9602 Bcc 0.0096 5.119 1.827 1.708 0.7141 -0.6842 0.1483 Baa -0.0129 -1.735 -0.619 -0.579 -0.1781 -0.2981 0.9378 12 C(13) Bbb -0.0075 -1.008 -0.360 -0.336 -0.0916 0.9539 0.2858 Bcc 0.0204 2.743 0.979 0.915 0.9797 0.0350 0.1972 Baa -0.0102 -5.454 -1.946 -1.819 0.1489 -0.2123 0.9658 13 H(1) Bbb -0.0078 -4.181 -1.492 -1.395 -0.2704 0.9307 0.2463 Bcc 0.0181 9.635 3.438 3.214 0.9512 0.2978 -0.0811 Baa -0.0102 -5.431 -1.938 -1.811 -0.4917 -0.3830 0.7820 14 H(1) Bbb -0.0078 -4.147 -1.480 -1.383 -0.2598 0.9217 0.2880 Bcc 0.0180 9.578 3.418 3.195 0.8311 0.0616 0.5527 Baa -0.0011 -0.144 -0.051 -0.048 0.1223 0.9291 0.3491 15 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 0.2108 -0.3681 0.9056 Bcc 0.0020 0.274 0.098 0.091 0.9699 -0.0372 -0.2408 Baa -0.0008 -0.410 -0.146 -0.137 0.2641 -0.2784 0.9234 16 H(1) Bbb -0.0007 -0.397 -0.142 -0.133 0.2666 0.9412 0.2075 Bcc 0.0015 0.807 0.288 0.269 0.9269 -0.1914 -0.3228 Baa -0.0016 -0.878 -0.313 -0.293 0.4140 0.0321 0.9097 17 H(1) Bbb -0.0016 -0.856 -0.306 -0.286 -0.0388 0.9991 -0.0176 Bcc 0.0033 1.734 0.619 0.579 0.9094 0.0280 -0.4149 Baa -0.0007 -0.353 -0.126 -0.118 0.2535 0.3064 0.9175 18 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.1869 0.9462 -0.2643 Bcc 0.0013 0.697 0.249 0.232 0.9491 0.1045 -0.2971 Baa -0.0015 0.106 0.038 0.036 -0.2882 0.7277 0.6224 19 O(17) Bbb -0.0011 0.080 0.028 0.027 -0.0531 -0.6611 0.7484 Bcc 0.0026 -0.186 -0.066 -0.062 0.9561 0.1826 0.2292 Baa -0.0012 -0.620 -0.221 -0.207 -0.2073 0.9688 -0.1357 20 H(1) Bbb -0.0011 -0.604 -0.216 -0.201 -0.2972 0.0698 0.9522 Bcc 0.0023 1.224 0.437 0.408 0.9320 0.2378 0.2735 Baa -0.8588 62.145 22.175 20.729 -0.3355 0.9089 0.2478 21 O(17) Bbb -0.7759 56.142 20.033 18.727 0.9257 0.2692 0.2658 Bcc 1.6347 -118.288 -42.208 -39.456 -0.1749 -0.3185 0.9316 Baa -1.5269 110.483 39.423 36.853 0.7144 -0.6921 -0.1031 22 O(17) Bbb -1.4837 107.357 38.308 35.811 0.6778 0.6479 0.3476 Bcc 3.0105 -217.840 -77.731 -72.664 -0.1738 -0.3182 0.9319 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M016\\0,2\H,-3.0251049 627,-0.0643588652,-1.6959531362\C,-3.0618064657,-0.0068785199,-0.60521 32222\H,-3.5282875911,0.9413823456,-0.3374347265\H,-3.6886190117,-0.81 86058526,-0.2375369403\C,-1.6605777285,-0.1188160016,-0.0093054847\C,- 0.7591741134,0.9633524733,-0.6261095904\H,-1.2743655381,1.9225087336,- 0.5402178374\H,-0.6782237397,0.7583016904,-1.6990155279\C,0.6406437114 ,1.1280154511,-0.0374295856\H,0.5789148347,1.4131144562,1.013775184\H, 1.1301451446,1.9564995871,-0.5530523592\C,1.5225246697,-0.0943876294,- 0.1760267289\H,1.2291547072,-0.9160174085,0.4715793205\H,1.5670056485, -0.4548127839,-1.2045009232\C,-1.7208445448,-0.0175200211,1.5075053215 \H,-2.0315986921,0.9816538083,1.8134911745\H,-0.7497049212,-0.23060086 97,1.9517555292\H,-2.4341734798,-0.7406684151,1.9005065245\O,-1.131761 5886,-1.4194385794,-0.2816397241\H,-1.2236331628,-1.599238051,-1.21847 52871\O,2.8623025391,0.3116637972,0.1991016706\O,3.702207285,-0.678853 3454,0.133901349\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0451367\S 2=0.754563\S2-1=0.\S2A=0.750014\RMSD=9.039e-09\RMSF=1.649e-05\Dipole=- 1.585669,0.5859663,-0.540105\Quadrupole=-6.8195529,1.4922654,5.3272874 ,0.5053785,-0.3293095,1.3092336\PG=C01 [X(C6H13O3)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 5 days 14 hours 12 minutes 47.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 01:29:17 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-r016-avtz.chk" ---- M016 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-3.0251049627,-0.0643588652,-1.6959531362 C,0,-3.0618064657,-0.0068785199,-0.6052132222 H,0,-3.5282875911,0.9413823456,-0.3374347265 H,0,-3.6886190117,-0.8186058526,-0.2375369403 C,0,-1.6605777285,-0.1188160016,-0.0093054847 C,0,-0.7591741134,0.9633524733,-0.6261095904 H,0,-1.2743655381,1.9225087336,-0.5402178374 H,0,-0.6782237397,0.7583016904,-1.6990155279 C,0,0.6406437114,1.1280154511,-0.0374295856 H,0,0.5789148347,1.4131144562,1.013775184 H,0,1.1301451446,1.9564995871,-0.5530523592 C,0,1.5225246697,-0.0943876294,-0.1760267289 H,0,1.2291547072,-0.9160174085,0.4715793205 H,0,1.5670056485,-0.4548127839,-1.2045009232 C,0,-1.7208445448,-0.0175200211,1.5075053215 H,0,-2.0315986921,0.9816538083,1.8134911745 H,0,-0.7497049212,-0.2306008697,1.9517555292 H,0,-2.4341734798,-0.7406684151,1.9005065245 O,0,-1.1317615886,-1.4194385794,-0.2816397241 H,0,-1.2236331628,-1.599238051,-1.2184752871 O,0,2.8623025391,0.3116637972,0.1991016706 O,0,3.702207285,-0.6788533454,0.133901349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5268 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5376 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5214 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4302 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5275 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5137 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3003 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7741 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4788 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7851 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6018 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1374 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9788 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.261 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3584 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3719 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1057 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.2981 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3695 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0604 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7292 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.2926 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.0401 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8978 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2665 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3455 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.1008 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.304 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3887 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4051 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.9614 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 113.5035 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.1457 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 106.7751 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.8536 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.8897 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.3939 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6182 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0002 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9675 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6043 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6968 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8757 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7425 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7589 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.4838 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.1844 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.3393 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.3058 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.3948 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.8711 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.3991 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.9004 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.576 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 50.6651 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -63.5002 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 172.8051 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -71.9973 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 173.8374 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 50.1427 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 170.9219 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 56.7566 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -66.9381 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.0783 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.2885 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.9945 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 54.96 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.6732 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.0328 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.9575 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.3243 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.9696 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 50.9886 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -69.2015 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 169.6149 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -61.6854 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.649 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 62.1129 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.5386 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.425 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -175.6631 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 175.4029 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 59.4392 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -60.7988 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -71.63 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 52.2493 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 169.622 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 52.6714 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 176.5507 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -66.0766 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 168.0542 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -68.0665 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 49.3063 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 179.0151 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 56.6714 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -60.5196 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.025105 -0.064359 -1.695953 2 6 0 -3.061806 -0.006879 -0.605213 3 1 0 -3.528288 0.941382 -0.337435 4 1 0 -3.688619 -0.818606 -0.237537 5 6 0 -1.660578 -0.118816 -0.009305 6 6 0 -0.759174 0.963352 -0.626110 7 1 0 -1.274366 1.922509 -0.540218 8 1 0 -0.678224 0.758302 -1.699016 9 6 0 0.640644 1.128015 -0.037430 10 1 0 0.578915 1.413114 1.013775 11 1 0 1.130145 1.956500 -0.553052 12 6 0 1.522525 -0.094388 -0.176027 13 1 0 1.229155 -0.916017 0.471579 14 1 0 1.567006 -0.454813 -1.204501 15 6 0 -1.720845 -0.017520 1.507505 16 1 0 -2.031599 0.981654 1.813491 17 1 0 -0.749705 -0.230601 1.951756 18 1 0 -2.434173 -0.740668 1.900507 19 8 0 -1.131762 -1.419439 -0.281640 20 1 0 -1.223633 -1.599238 -1.218475 21 8 0 2.862303 0.311664 0.199102 22 8 0 3.702207 -0.678853 0.133901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092870 0.000000 3 H 1.763599 1.090187 0.000000 4 H 1.770909 1.089487 1.770097 0.000000 5 C 2.170180 1.526787 2.172563 2.157486 0.000000 6 C 2.708357 2.498780 2.784206 3.450799 1.537551 7 H 2.889369 2.630913 2.466555 3.665235 2.144303 8 H 2.486892 2.731917 3.163903 3.699329 2.142306 9 C 4.196447 3.913886 4.183877 4.750989 2.617441 10 H 4.744946 4.229936 4.349415 4.975762 2.899799 11 H 4.759852 4.629258 4.772625 5.569672 3.520047 12 C 4.794999 4.605209 5.158447 5.261587 3.187559 13 H 4.849974 4.516455 5.170850 4.969591 3.036006 14 H 4.634810 4.688890 5.353800 5.356207 3.458133 15 C 3.459109 2.502373 2.755022 2.749372 1.521384 16 H 3.794390 2.808675 2.620722 3.192705 2.161314 17 H 4.302425 3.454556 3.786087 3.711599 2.165166 18 H 3.706901 2.685331 3.005788 2.480108 2.152332 19 O 2.724201 2.413524 3.364510 2.626874 1.430186 20 H 2.414361 2.508103 3.541527 2.765462 1.960781 21 O 6.196305 5.986941 6.443916 6.662037 4.548098 22 O 6.998764 6.837377 7.424781 7.401474 5.393850 6 7 8 9 10 6 C 0.000000 7 H 1.092145 0.000000 8 H 1.095320 1.747448 0.000000 9 C 1.527465 2.133372 2.153362 0.000000 10 H 2.163791 2.471644 3.060786 1.090928 0.000000 11 H 2.135698 2.404785 2.453387 1.091725 1.747590 12 C 2.554905 3.467434 2.808891 1.513669 2.139764 13 H 2.947949 3.917726 3.339599 2.187123 2.478234 14 H 2.785111 3.763817 2.599470 2.173832 3.063695 15 C 2.537564 2.855911 3.459875 3.045604 2.753067 16 H 2.751554 2.645478 3.770837 3.253953 2.764143 17 H 2.840951 3.334828 3.783010 2.781324 2.312323 18 H 3.477513 3.794048 4.276310 4.086817 3.808382 19 O 2.436221 3.354968 2.637651 3.112970 3.553571 20 H 2.670859 3.586824 2.467060 3.508320 4.160095 21 O 3.771043 4.500382 4.041987 2.378686 2.662845 22 O 4.814393 5.655776 4.961167 3.559115 3.860759 11 12 13 14 15 11 H 0.000000 12 C 2.121850 0.000000 13 H 3.051398 1.086524 0.000000 14 H 2.535677 1.090708 1.770903 0.000000 15 C 4.033707 3.655083 3.253142 4.284409 0.000000 16 H 4.067859 4.212818 4.004297 4.911381 1.090204 17 H 3.819857 3.115933 2.564489 3.921654 1.088978 18 H 5.098925 4.514989 3.936058 5.072693 1.089143 19 O 4.072695 2.968527 2.528774 3.010900 2.348070 20 H 4.315823 3.300402 3.056018 3.016218 3.190615 21 O 2.504314 1.449346 2.061217 2.058004 4.777606 22 O 3.745997 2.277866 2.507242 2.529941 5.633262 16 17 18 19 20 16 H 0.000000 17 H 1.769726 0.000000 18 H 1.770885 1.760747 0.000000 19 O 3.311272 2.558780 2.630355 0.000000 20 H 4.062835 3.485418 3.454070 0.958347 0.000000 21 O 5.196673 4.051228 5.661699 4.379541 4.728207 22 O 6.201196 4.829601 6.385913 4.907993 5.190369 21 22 21 O 0.000000 22 O 1.300314 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.051712 0.093363 -1.629051 2 6 0 -3.062870 0.048786 -0.537148 3 1 0 -3.521418 0.967669 -0.171229 4 1 0 -3.682273 -0.794047 -0.232264 5 6 0 -1.648311 -0.117519 0.012800 6 6 0 -0.759758 1.017971 -0.521241 7 1 0 -1.271227 1.964650 -0.334211 8 1 0 -0.704190 0.913981 -1.610197 9 6 0 0.653678 1.127734 0.047354 10 1 0 0.616951 1.313458 1.121729 11 1 0 1.132383 2.000983 -0.400017 12 6 0 1.530073 -0.075927 -0.225271 13 1 0 1.250535 -0.954563 0.349527 14 1 0 1.549962 -0.338779 -1.283646 15 6 0 -1.673019 -0.158244 1.533438 16 1 0 -1.974907 0.807848 1.938497 17 1 0 -0.692135 -0.411330 1.933047 18 1 0 -2.378178 -0.915295 1.873816 19 8 0 -1.128132 -1.386767 -0.391987 20 1 0 -1.242123 -1.478407 -1.339108 21 8 0 2.878902 0.294067 0.154689 22 8 0 3.715426 -0.685592 -0.022262 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4884912 0.7155993 0.6912775 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 488.4601483462 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 = 488.4449747415 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-r016-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) = -462.045136665 A.U. after 1 cycles NFock= 1 Conv=0.68D-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 0.10619642D+03 **** Warning!!: The largest beta MO coefficient is 0.10431158D+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= 6.77D+01 1.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.69D+00 3.88D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.55D-01 1.50D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-02 8.40D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-04 1.07D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-06 9.15D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-08 7.98D-06. 32 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-10 7.59D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.46D-13 7.71D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.52D-14 8.98D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-15 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 503 with 69 vectors. Isotropic polarizability for W= 0.000000 89.79 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 -- -19.36665 -19.31375 -19.26048 -10.35688 -10.34212 Alpha occ. eigenvalues -- -10.29915 -10.29851 -10.28572 -10.28102 -1.30079 Alpha occ. eigenvalues -- -1.13895 -0.98424 -0.91706 -0.86395 -0.80451 Alpha occ. eigenvalues -- -0.77944 -0.71794 -0.67425 -0.61840 -0.61167 Alpha occ. eigenvalues -- -0.58782 -0.57714 -0.56450 -0.54947 -0.51952 Alpha occ. eigenvalues -- -0.50950 -0.49656 -0.47794 -0.46371 -0.46252 Alpha occ. eigenvalues -- -0.45102 -0.44260 -0.43355 -0.41208 -0.36830 Alpha occ. eigenvalues -- -0.35993 -0.35750 Alpha virt. eigenvalues -- 0.02318 0.03363 0.03510 0.04057 0.05279 Alpha virt. eigenvalues -- 0.05310 0.05510 0.05797 0.06041 0.07632 Alpha virt. eigenvalues -- 0.07931 0.08016 0.08638 0.09741 0.10609 Alpha virt. eigenvalues -- 0.10905 0.11180 0.11522 0.12011 0.12367 Alpha virt. eigenvalues -- 0.12791 0.13348 0.13520 0.14106 0.14351 Alpha virt. eigenvalues -- 0.14570 0.14972 0.15460 0.15821 0.16551 Alpha virt. eigenvalues -- 0.17042 0.17611 0.18056 0.18489 0.19033 Alpha virt. eigenvalues -- 0.19419 0.19884 0.20755 0.21062 0.21896 Alpha virt. eigenvalues -- 0.21909 0.22469 0.22853 0.23407 0.24017 Alpha virt. eigenvalues -- 0.24306 0.24499 0.25117 0.25571 0.26260 Alpha virt. eigenvalues -- 0.26301 0.26997 0.27464 0.27761 0.28522 Alpha virt. eigenvalues -- 0.28530 0.28674 0.29490 0.30415 0.30637 Alpha virt. eigenvalues -- 0.30922 0.31837 0.31988 0.32612 0.33215 Alpha virt. eigenvalues -- 0.34047 0.34353 0.34545 0.35043 0.35606 Alpha virt. eigenvalues -- 0.36376 0.36566 0.36859 0.37106 0.37608 Alpha virt. eigenvalues -- 0.37908 0.38330 0.39045 0.39149 0.39561 Alpha virt. eigenvalues -- 0.40358 0.40555 0.41315 0.41435 0.41628 Alpha virt. eigenvalues -- 0.41940 0.42798 0.42944 0.43441 0.43976 Alpha virt. eigenvalues -- 0.45068 0.45546 0.45628 0.45946 0.46484 Alpha virt. eigenvalues -- 0.46983 0.47177 0.47320 0.47751 0.48381 Alpha virt. eigenvalues -- 0.48878 0.49658 0.50635 0.50734 0.51322 Alpha virt. eigenvalues -- 0.51802 0.52565 0.53148 0.53314 0.54229 Alpha virt. eigenvalues -- 0.54437 0.54734 0.55232 0.55545 0.56118 Alpha virt. eigenvalues -- 0.56963 0.57315 0.58137 0.58572 0.58759 Alpha virt. eigenvalues -- 0.59167 0.59946 0.60471 0.61230 0.61666 Alpha virt. eigenvalues -- 0.61886 0.63088 0.63268 0.63601 0.64351 Alpha virt. eigenvalues -- 0.64654 0.65260 0.65615 0.66851 0.67780 Alpha virt. eigenvalues -- 0.68748 0.69367 0.69870 0.70623 0.71270 Alpha virt. eigenvalues -- 0.72019 0.72837 0.73793 0.74191 0.74903 Alpha virt. eigenvalues -- 0.75610 0.75743 0.76568 0.76867 0.77365 Alpha virt. eigenvalues -- 0.78640 0.79574 0.79869 0.80533 0.80704 Alpha virt. eigenvalues -- 0.81288 0.81980 0.82946 0.83306 0.83380 Alpha virt. eigenvalues -- 0.83905 0.84432 0.85454 0.85791 0.85877 Alpha virt. eigenvalues -- 0.86466 0.87667 0.88070 0.88201 0.88725 Alpha virt. eigenvalues -- 0.89332 0.89792 0.90496 0.91022 0.91568 Alpha virt. eigenvalues -- 0.91838 0.92238 0.93416 0.94204 0.94687 Alpha virt. eigenvalues -- 0.94721 0.95206 0.95805 0.96562 0.97587 Alpha virt. eigenvalues -- 0.98363 0.98557 0.99168 1.00002 1.00532 Alpha virt. eigenvalues -- 1.01362 1.01888 1.03122 1.03512 1.03919 Alpha virt. eigenvalues -- 1.04996 1.05532 1.05815 1.06752 1.06960 Alpha virt. eigenvalues -- 1.07577 1.08931 1.09474 1.10374 1.10963 Alpha virt. eigenvalues -- 1.11155 1.11937 1.12507 1.12885 1.13319 Alpha virt. eigenvalues -- 1.13911 1.15093 1.15614 1.16290 1.17071 Alpha virt. eigenvalues -- 1.17454 1.18754 1.19578 1.20380 1.20791 Alpha virt. eigenvalues -- 1.22096 1.22513 1.23139 1.23563 1.24264 Alpha virt. eigenvalues -- 1.25430 1.25956 1.26757 1.27153 1.27834 Alpha virt. eigenvalues -- 1.28372 1.29087 1.29596 1.30494 1.31489 Alpha virt. eigenvalues -- 1.31603 1.33134 1.33833 1.34279 1.35890 Alpha virt. eigenvalues -- 1.36054 1.36380 1.37581 1.38145 1.39599 Alpha virt. eigenvalues -- 1.40160 1.42063 1.42590 1.42738 1.43755 Alpha virt. eigenvalues -- 1.44178 1.44854 1.45156 1.45354 1.45831 Alpha virt. eigenvalues -- 1.46927 1.47508 1.47902 1.49319 1.49550 Alpha virt. eigenvalues -- 1.50299 1.51102 1.52356 1.52905 1.53748 Alpha virt. eigenvalues -- 1.54920 1.55689 1.56548 1.56681 1.57527 Alpha virt. eigenvalues -- 1.57616 1.58539 1.59030 1.59604 1.59710 Alpha virt. eigenvalues -- 1.61136 1.61712 1.62552 1.62683 1.63384 Alpha virt. eigenvalues -- 1.63782 1.64748 1.65273 1.66050 1.66979 Alpha virt. eigenvalues -- 1.67240 1.67836 1.68540 1.69162 1.69439 Alpha virt. eigenvalues -- 1.70239 1.71015 1.71857 1.72014 1.72842 Alpha virt. eigenvalues -- 1.73237 1.74217 1.74981 1.75836 1.76542 Alpha virt. eigenvalues -- 1.77737 1.78648 1.78948 1.80173 1.80759 Alpha virt. eigenvalues -- 1.81293 1.81913 1.83338 1.83869 1.85203 Alpha virt. eigenvalues -- 1.85809 1.86705 1.87379 1.87959 1.88698 Alpha virt. eigenvalues -- 1.89207 1.90234 1.91065 1.91741 1.92160 Alpha virt. eigenvalues -- 1.93318 1.94635 1.95758 1.95959 1.96772 Alpha virt. eigenvalues -- 1.98245 1.99525 2.00504 2.01333 2.02128 Alpha virt. eigenvalues -- 2.02360 2.03361 2.03666 2.05226 2.06057 Alpha virt. eigenvalues -- 2.07127 2.07706 2.08584 2.08724 2.10091 Alpha virt. eigenvalues -- 2.11315 2.11929 2.13139 2.13308 2.16025 Alpha virt. eigenvalues -- 2.16276 2.17199 2.17531 2.18558 2.19190 Alpha virt. eigenvalues -- 2.20375 2.20775 2.21563 2.22076 2.22544 Alpha virt. eigenvalues -- 2.23791 2.25157 2.25855 2.26812 2.28546 Alpha virt. eigenvalues -- 2.29546 2.30667 2.30850 2.32249 2.32773 Alpha virt. eigenvalues -- 2.34189 2.35713 2.37049 2.37347 2.40073 Alpha virt. eigenvalues -- 2.40904 2.41777 2.43433 2.43589 2.45391 Alpha virt. eigenvalues -- 2.45725 2.48148 2.48341 2.51220 2.52838 Alpha virt. eigenvalues -- 2.55640 2.57450 2.58040 2.60451 2.62149 Alpha virt. eigenvalues -- 2.62382 2.65154 2.65679 2.67850 2.68864 Alpha virt. eigenvalues -- 2.71246 2.71864 2.75222 2.76110 2.80853 Alpha virt. eigenvalues -- 2.81757 2.82724 2.85027 2.85534 2.89116 Alpha virt. eigenvalues -- 2.91775 2.93175 2.94532 2.96478 2.99693 Alpha virt. eigenvalues -- 3.01832 3.03809 3.05423 3.06398 3.07944 Alpha virt. eigenvalues -- 3.10689 3.12347 3.13917 3.18338 3.19532 Alpha virt. eigenvalues -- 3.22250 3.23414 3.25119 3.27397 3.29213 Alpha virt. eigenvalues -- 3.31285 3.31867 3.32557 3.33934 3.35408 Alpha virt. eigenvalues -- 3.36596 3.37308 3.38689 3.39788 3.41202 Alpha virt. eigenvalues -- 3.43721 3.45009 3.46568 3.47622 3.47958 Alpha virt. eigenvalues -- 3.49102 3.50475 3.51861 3.53402 3.54417 Alpha virt. eigenvalues -- 3.56485 3.56896 3.57923 3.58164 3.59146 Alpha virt. eigenvalues -- 3.60085 3.61056 3.61896 3.62691 3.63113 Alpha virt. eigenvalues -- 3.64956 3.66441 3.67854 3.68040 3.69235 Alpha virt. eigenvalues -- 3.70931 3.71934 3.72893 3.74500 3.75179 Alpha virt. eigenvalues -- 3.75832 3.77358 3.77867 3.79572 3.79916 Alpha virt. eigenvalues -- 3.81273 3.81880 3.82766 3.84604 3.85685 Alpha virt. eigenvalues -- 3.87040 3.88306 3.88987 3.90414 3.91627 Alpha virt. eigenvalues -- 3.92417 3.93348 3.94802 3.95700 3.97358 Alpha virt. eigenvalues -- 3.98675 3.99360 4.00271 4.00943 4.02336 Alpha virt. eigenvalues -- 4.03017 4.04505 4.04634 4.06563 4.08067 Alpha virt. eigenvalues -- 4.09254 4.09710 4.11623 4.12527 4.14345 Alpha virt. eigenvalues -- 4.14705 4.15438 4.17303 4.17453 4.19069 Alpha virt. eigenvalues -- 4.20630 4.23735 4.24339 4.24945 4.26790 Alpha virt. eigenvalues -- 4.28633 4.31150 4.32081 4.33104 4.33893 Alpha virt. eigenvalues -- 4.36331 4.38211 4.38509 4.41318 4.41891 Alpha virt. eigenvalues -- 4.42676 4.43931 4.44222 4.45953 4.47695 Alpha virt. eigenvalues -- 4.48768 4.50368 4.51844 4.52989 4.53354 Alpha virt. eigenvalues -- 4.55743 4.56886 4.57598 4.57969 4.59706 Alpha virt. eigenvalues -- 4.62207 4.64163 4.64924 4.66643 4.67834 Alpha virt. eigenvalues -- 4.68593 4.69349 4.72350 4.73262 4.74692 Alpha virt. eigenvalues -- 4.75721 4.77378 4.78351 4.78942 4.80601 Alpha virt. eigenvalues -- 4.82722 4.83930 4.86086 4.86561 4.87586 Alpha virt. eigenvalues -- 4.89336 4.91110 4.91797 4.93902 4.95984 Alpha virt. eigenvalues -- 4.96809 4.97314 4.99832 5.00385 5.02718 Alpha virt. eigenvalues -- 5.05835 5.07117 5.07779 5.08254 5.10168 Alpha virt. eigenvalues -- 5.10956 5.12176 5.14392 5.15102 5.16484 Alpha virt. eigenvalues -- 5.18261 5.20632 5.22049 5.22261 5.22782 Alpha virt. eigenvalues -- 5.25032 5.26526 5.27018 5.27100 5.30964 Alpha virt. eigenvalues -- 5.31937 5.34071 5.36442 5.38434 5.38545 Alpha virt. eigenvalues -- 5.39675 5.40418 5.42939 5.45403 5.46271 Alpha virt. eigenvalues -- 5.47716 5.48938 5.52324 5.52960 5.55226 Alpha virt. eigenvalues -- 5.56169 5.59926 5.62311 5.63712 5.64818 Alpha virt. eigenvalues -- 5.67339 5.69087 5.70446 5.77021 5.81128 Alpha virt. eigenvalues -- 5.82175 5.83976 5.87852 5.88904 5.90168 Alpha virt. eigenvalues -- 5.91209 5.93815 5.96088 5.96920 5.97844 Alpha virt. eigenvalues -- 6.00622 6.02057 6.03350 6.06908 6.10165 Alpha virt. eigenvalues -- 6.13722 6.15635 6.18797 6.21034 6.26294 Alpha virt. eigenvalues -- 6.28411 6.34148 6.39731 6.40643 6.44963 Alpha virt. eigenvalues -- 6.49316 6.51212 6.57930 6.58897 6.60233 Alpha virt. eigenvalues -- 6.61642 6.64359 6.67508 6.67704 6.71535 Alpha virt. eigenvalues -- 6.73544 6.74458 6.76409 6.77835 6.78706 Alpha virt. eigenvalues -- 6.86928 6.90433 6.92635 6.93304 7.05802 Alpha virt. eigenvalues -- 7.06000 7.16324 7.18348 7.19977 7.25732 Alpha virt. eigenvalues -- 7.26756 7.27781 7.34490 7.39503 7.44499 Alpha virt. eigenvalues -- 7.54952 7.68037 7.80732 7.95893 7.97305 Alpha virt. eigenvalues -- 8.28016 8.38283 13.21267 14.47662 16.94217 Alpha virt. eigenvalues -- 17.45362 17.59399 17.79018 18.29092 18.57111 Alpha virt. eigenvalues -- 19.43591 Beta occ. eigenvalues -- -19.35773 -19.29699 -19.26048 -10.35687 -10.34248 Beta occ. eigenvalues -- -10.29916 -10.29852 -10.28572 -10.28102 -1.27241 Beta occ. eigenvalues -- -1.13895 -0.95823 -0.91282 -0.85711 -0.80442 Beta occ. eigenvalues -- -0.77112 -0.71549 -0.67402 -0.60147 -0.59720 Beta occ. eigenvalues -- -0.58096 -0.56887 -0.55061 -0.54381 -0.50869 Beta occ. eigenvalues -- -0.50539 -0.48074 -0.47496 -0.46218 -0.45960 Beta occ. eigenvalues -- -0.44410 -0.43761 -0.42560 -0.41187 -0.36689 Beta occ. eigenvalues -- -0.34131 Beta virt. eigenvalues -- -0.02442 0.02324 0.03369 0.03518 0.04086 Beta virt. eigenvalues -- 0.05278 0.05321 0.05528 0.05862 0.06129 Beta virt. eigenvalues -- 0.07633 0.08064 0.08102 0.08734 0.09751 Beta virt. eigenvalues -- 0.10608 0.10919 0.11197 0.11534 0.12028 Beta virt. eigenvalues -- 0.12419 0.12821 0.13419 0.13538 0.14131 Beta virt. eigenvalues -- 0.14363 0.14611 0.15033 0.15506 0.15857 Beta virt. eigenvalues -- 0.16634 0.17085 0.17760 0.18131 0.18693 Beta virt. eigenvalues -- 0.19192 0.19461 0.19898 0.20769 0.21115 Beta virt. eigenvalues -- 0.21917 0.22339 0.22583 0.22972 0.23444 Beta virt. eigenvalues -- 0.24068 0.24365 0.25058 0.25167 0.25613 Beta virt. eigenvalues -- 0.26304 0.26619 0.27223 0.27544 0.27849 Beta virt. eigenvalues -- 0.28554 0.28589 0.28699 0.29556 0.30595 Beta virt. eigenvalues -- 0.30772 0.30986 0.31860 0.32004 0.32668 Beta virt. eigenvalues -- 0.33300 0.34079 0.34366 0.34568 0.35082 Beta virt. eigenvalues -- 0.35664 0.36423 0.36607 0.36883 0.37128 Beta virt. eigenvalues -- 0.37630 0.37934 0.38364 0.39065 0.39189 Beta virt. eigenvalues -- 0.39600 0.40395 0.40570 0.41320 0.41458 Beta virt. eigenvalues -- 0.41660 0.41980 0.42843 0.42999 0.43467 Beta virt. eigenvalues -- 0.43990 0.45081 0.45579 0.45654 0.46031 Beta virt. eigenvalues -- 0.46513 0.46997 0.47191 0.47318 0.47760 Beta virt. eigenvalues -- 0.48412 0.48895 0.49670 0.50642 0.50762 Beta virt. eigenvalues -- 0.51331 0.51834 0.52591 0.53155 0.53328 Beta virt. eigenvalues -- 0.54248 0.54455 0.54751 0.55240 0.55589 Beta virt. eigenvalues -- 0.56111 0.56974 0.57393 0.58169 0.58606 Beta virt. eigenvalues -- 0.58770 0.59190 0.60004 0.60489 0.61276 Beta virt. eigenvalues -- 0.61793 0.61902 0.63109 0.63320 0.63663 Beta virt. eigenvalues -- 0.64375 0.64710 0.65279 0.65728 0.66919 Beta virt. eigenvalues -- 0.67873 0.68798 0.69421 0.70073 0.70707 Beta virt. eigenvalues -- 0.71346 0.72106 0.72862 0.73901 0.74256 Beta virt. eigenvalues -- 0.74944 0.75711 0.75803 0.76641 0.76905 Beta virt. eigenvalues -- 0.77487 0.78738 0.79737 0.80004 0.80644 Beta virt. eigenvalues -- 0.81050 0.81335 0.82053 0.83033 0.83400 Beta virt. eigenvalues -- 0.83452 0.83929 0.84612 0.85489 0.85907 Beta virt. eigenvalues -- 0.85961 0.86515 0.87701 0.88139 0.88256 Beta virt. eigenvalues -- 0.88766 0.89431 0.89847 0.90516 0.91052 Beta virt. eigenvalues -- 0.91605 0.91879 0.92292 0.93454 0.94223 Beta virt. eigenvalues -- 0.94713 0.94790 0.95234 0.95869 0.96585 Beta virt. eigenvalues -- 0.97704 0.98456 0.98574 0.99225 1.00012 Beta virt. eigenvalues -- 1.00543 1.01389 1.01925 1.03189 1.03589 Beta virt. eigenvalues -- 1.03998 1.05066 1.05614 1.05878 1.06870 Beta virt. eigenvalues -- 1.07018 1.07676 1.08957 1.09526 1.10413 Beta virt. eigenvalues -- 1.11030 1.11212 1.11943 1.12549 1.12991 Beta virt. eigenvalues -- 1.13402 1.13979 1.15238 1.15925 1.16303 Beta virt. eigenvalues -- 1.17086 1.17501 1.18786 1.19593 1.20406 Beta virt. eigenvalues -- 1.20879 1.22269 1.22546 1.23150 1.23731 Beta virt. eigenvalues -- 1.24304 1.25469 1.26001 1.26802 1.27212 Beta virt. eigenvalues -- 1.27866 1.28372 1.29110 1.29701 1.30579 Beta virt. eigenvalues -- 1.31573 1.31673 1.33294 1.34087 1.34399 Beta virt. eigenvalues -- 1.35976 1.36178 1.36403 1.37663 1.38206 Beta virt. eigenvalues -- 1.39627 1.40181 1.42116 1.42640 1.42863 Beta virt. eigenvalues -- 1.43790 1.44214 1.44974 1.45265 1.45460 Beta virt. eigenvalues -- 1.45938 1.46962 1.47771 1.47980 1.49334 Beta virt. eigenvalues -- 1.49592 1.50332 1.51111 1.52379 1.53051 Beta virt. eigenvalues -- 1.53844 1.54953 1.55769 1.56599 1.56721 Beta virt. eigenvalues -- 1.57560 1.57652 1.58561 1.59061 1.59656 Beta virt. eigenvalues -- 1.59743 1.61178 1.61733 1.62594 1.62800 Beta virt. eigenvalues -- 1.63435 1.63825 1.64763 1.65317 1.66094 Beta virt. eigenvalues -- 1.67029 1.67314 1.67908 1.68601 1.69189 Beta virt. eigenvalues -- 1.69526 1.70303 1.71088 1.71900 1.72064 Beta virt. eigenvalues -- 1.72889 1.73329 1.74283 1.75029 1.75890 Beta virt. eigenvalues -- 1.76608 1.77796 1.78661 1.78983 1.80264 Beta virt. eigenvalues -- 1.80797 1.81321 1.82003 1.83411 1.83891 Beta virt. eigenvalues -- 1.85222 1.85884 1.86754 1.87404 1.88041 Beta virt. eigenvalues -- 1.88732 1.89389 1.90330 1.91242 1.91856 Beta virt. eigenvalues -- 1.92176 1.93398 1.94660 1.95878 1.96139 Beta virt. eigenvalues -- 1.96983 1.98360 1.99661 2.00742 2.01390 Beta virt. eigenvalues -- 2.02293 2.02553 2.03532 2.03718 2.05569 Beta virt. eigenvalues -- 2.06292 2.07370 2.07836 2.08752 2.09340 Beta virt. eigenvalues -- 2.10661 2.11690 2.12175 2.13420 2.13681 Beta virt. eigenvalues -- 2.16336 2.16672 2.17604 2.18070 2.18899 Beta virt. eigenvalues -- 2.19641 2.20688 2.21130 2.21898 2.22352 Beta virt. eigenvalues -- 2.22682 2.23875 2.25396 2.26043 2.27346 Beta virt. eigenvalues -- 2.28798 2.29658 2.30776 2.31165 2.32565 Beta virt. eigenvalues -- 2.32953 2.34564 2.35831 2.37357 2.37561 Beta virt. eigenvalues -- 2.40291 2.41114 2.41908 2.43644 2.43811 Beta virt. eigenvalues -- 2.45612 2.45897 2.48277 2.48446 2.51404 Beta virt. eigenvalues -- 2.52940 2.55873 2.57616 2.58237 2.60736 Beta virt. eigenvalues -- 2.62279 2.62534 2.65214 2.65928 2.68272 Beta virt. eigenvalues -- 2.69018 2.71467 2.72079 2.75489 2.76475 Beta virt. eigenvalues -- 2.81020 2.82147 2.83058 2.85285 2.85871 Beta virt. eigenvalues -- 2.89254 2.91935 2.93236 2.94689 2.96547 Beta virt. eigenvalues -- 2.99975 3.02323 3.03960 3.05710 3.06574 Beta virt. eigenvalues -- 3.08150 3.10796 3.12473 3.14107 3.18736 Beta virt. eigenvalues -- 3.20356 3.22539 3.23658 3.25211 3.27769 Beta virt. eigenvalues -- 3.29640 3.31343 3.31953 3.32733 3.33980 Beta virt. eigenvalues -- 3.35496 3.36657 3.37362 3.38705 3.39944 Beta virt. eigenvalues -- 3.41273 3.43751 3.45122 3.46688 3.47884 Beta virt. eigenvalues -- 3.48085 3.49150 3.50663 3.51893 3.53425 Beta virt. eigenvalues -- 3.54452 3.56515 3.56945 3.57936 3.58197 Beta virt. eigenvalues -- 3.59187 3.60113 3.61074 3.61922 3.62718 Beta virt. eigenvalues -- 3.63181 3.64979 3.66495 3.67905 3.68056 Beta virt. eigenvalues -- 3.69260 3.70944 3.72061 3.72948 3.74593 Beta virt. eigenvalues -- 3.75203 3.75866 3.77416 3.77916 3.79600 Beta virt. eigenvalues -- 3.79942 3.81326 3.81902 3.82831 3.84646 Beta virt. eigenvalues -- 3.85757 3.87072 3.88394 3.89027 3.90462 Beta virt. eigenvalues -- 3.91670 3.92499 3.93372 3.94879 3.95737 Beta virt. eigenvalues -- 3.97393 3.98718 3.99377 4.00382 4.00958 Beta virt. eigenvalues -- 4.02368 4.03056 4.04590 4.04719 4.06618 Beta virt. eigenvalues -- 4.08109 4.09349 4.10064 4.11688 4.12723 Beta virt. eigenvalues -- 4.14483 4.14873 4.15512 4.17422 4.17810 Beta virt. eigenvalues -- 4.19171 4.20697 4.23815 4.24758 4.25038 Beta virt. eigenvalues -- 4.27241 4.28741 4.31382 4.32183 4.33424 Beta virt. eigenvalues -- 4.33972 4.36521 4.38499 4.39132 4.41435 Beta virt. eigenvalues -- 4.42480 4.43517 4.44069 4.44484 4.46272 Beta virt. eigenvalues -- 4.47835 4.48844 4.51013 4.52069 4.53263 Beta virt. eigenvalues -- 4.53649 4.55897 4.57418 4.57988 4.58225 Beta virt. eigenvalues -- 4.59917 4.62513 4.64194 4.64998 4.66903 Beta virt. eigenvalues -- 4.68091 4.68742 4.69539 4.72572 4.73310 Beta virt. eigenvalues -- 4.74859 4.75822 4.77679 4.78543 4.78978 Beta virt. eigenvalues -- 4.80652 4.82844 4.84117 4.86136 4.86623 Beta virt. eigenvalues -- 4.87649 4.89406 4.91126 4.91873 4.93970 Beta virt. eigenvalues -- 4.96057 4.96835 4.97377 4.99921 5.00443 Beta virt. eigenvalues -- 5.02795 5.05879 5.07148 5.07814 5.08292 Beta virt. eigenvalues -- 5.10262 5.11005 5.12204 5.14445 5.15161 Beta virt. eigenvalues -- 5.16511 5.18300 5.20655 5.22225 5.22289 Beta virt. eigenvalues -- 5.22796 5.25106 5.26551 5.27104 5.27128 Beta virt. eigenvalues -- 5.31011 5.31961 5.34116 5.36474 5.38473 Beta virt. eigenvalues -- 5.38571 5.39713 5.40477 5.42967 5.45446 Beta virt. eigenvalues -- 5.46305 5.47734 5.48955 5.52348 5.52995 Beta virt. eigenvalues -- 5.55315 5.56231 5.59953 5.62373 5.63872 Beta virt. eigenvalues -- 5.64868 5.67386 5.69334 5.70941 5.77158 Beta virt. eigenvalues -- 5.81278 5.82206 5.84193 5.87937 5.89518 Beta virt. eigenvalues -- 5.90218 5.91332 5.94125 5.97009 5.98122 Beta virt. eigenvalues -- 5.98369 6.00782 6.02285 6.03775 6.06988 Beta virt. eigenvalues -- 6.10343 6.14258 6.15853 6.22523 6.25062 Beta virt. eigenvalues -- 6.28031 6.29338 6.34577 6.40643 6.42851 Beta virt. eigenvalues -- 6.46896 6.50290 6.51337 6.58133 6.60225 Beta virt. eigenvalues -- 6.60879 6.63078 6.64789 6.67779 6.69595 Beta virt. eigenvalues -- 6.72228 6.73818 6.76589 6.77977 6.79798 Beta virt. eigenvalues -- 6.83165 6.87295 6.92414 6.95051 6.97499 Beta virt. eigenvalues -- 7.05818 7.06012 7.19076 7.20172 7.21022 Beta virt. eigenvalues -- 7.26433 7.27611 7.30165 7.35758 7.39589 Beta virt. eigenvalues -- 7.47618 7.54964 7.68127 7.81703 7.97032 Beta virt. eigenvalues -- 7.97355 8.29041 8.38286 13.24243 14.49083 Beta virt. eigenvalues -- 16.94222 17.45370 17.59404 17.79013 18.29090 Beta virt. eigenvalues -- 18.57095 19.43589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380509 0.459487 0.013240 -0.004403 -0.036400 -0.025328 2 C 0.459487 7.200422 0.491516 0.446885 -0.535955 -0.054658 3 H 0.013240 0.491516 0.356757 0.008039 -0.055253 -0.028515 4 H -0.004403 0.446885 0.008039 0.380834 -0.029399 0.009159 5 C -0.036400 -0.535955 -0.055253 -0.029399 5.952424 -0.162036 6 C -0.025328 -0.054658 -0.028515 0.009159 -0.162036 6.400435 7 H -0.013932 -0.021217 -0.009723 0.003501 -0.100181 0.440642 8 H -0.033195 -0.143442 -0.008677 -0.005950 -0.178466 0.443842 9 C 0.002775 0.005581 0.009667 -0.001930 0.139780 -0.210544 10 H 0.000643 -0.006993 -0.000869 -0.000525 0.025980 -0.021304 11 H 0.000524 0.011817 0.001926 0.000509 -0.007698 -0.182086 12 C 0.002693 0.004935 0.002401 0.000828 0.019755 0.042239 13 H -0.000586 0.003499 0.001533 0.000074 -0.000550 -0.047772 14 H 0.000614 -0.001829 -0.000722 0.000248 0.010720 0.033288 15 C -0.001691 -0.201385 -0.028600 -0.052671 -0.721564 0.050176 16 H -0.003650 -0.050532 -0.007336 -0.004300 -0.076564 0.007330 17 H 0.000295 0.039105 0.005573 -0.003943 -0.073521 -0.077936 18 H 0.001731 -0.059040 -0.011934 -0.011044 -0.108164 0.026265 19 O 0.005308 0.046718 0.000798 -0.009586 -0.594836 0.033307 20 H 0.003426 -0.033752 -0.003987 0.006575 0.027356 0.065331 21 O -0.000073 0.001050 0.000033 0.000046 -0.006912 0.013541 22 O 0.000052 0.000109 -0.000032 0.000006 0.001330 0.005460 7 8 9 10 11 12 1 H -0.013932 -0.033195 0.002775 0.000643 0.000524 0.002693 2 C -0.021217 -0.143442 0.005581 -0.006993 0.011817 0.004935 3 H -0.009723 -0.008677 0.009667 -0.000869 0.001926 0.002401 4 H 0.003501 -0.005950 -0.001930 -0.000525 0.000509 0.000828 5 C -0.100181 -0.178466 0.139780 0.025980 -0.007698 0.019755 6 C 0.440642 0.443842 -0.210544 -0.021304 -0.182086 0.042239 7 H 0.683286 -0.015761 -0.187008 -0.028841 -0.052529 0.013129 8 H -0.015761 0.668051 -0.086842 -0.030374 -0.013504 -0.041237 9 C -0.187008 -0.086842 5.949850 0.395002 0.498496 -0.063875 10 H -0.028841 -0.030374 0.395002 0.660277 -0.081253 0.025187 11 H -0.052529 -0.013504 0.498496 -0.081253 0.732140 -0.153009 12 C 0.013129 -0.041237 -0.063875 0.025187 -0.153009 6.000124 13 H 0.003339 0.012586 0.027470 -0.108769 0.018753 0.175579 14 H -0.001752 -0.035056 -0.054998 0.063066 -0.039064 0.374456 15 C 0.010478 0.075377 -0.051230 -0.007024 -0.002167 -0.058463 16 H 0.009377 0.010208 -0.015211 -0.002321 -0.001689 -0.001629 17 H 0.002340 0.002877 0.008726 -0.022900 0.003649 0.014535 18 H -0.000627 0.005013 -0.005919 0.008905 -0.001491 -0.001406 19 O 0.011874 0.024552 -0.008486 -0.007741 0.004557 -0.017552 20 H -0.002422 0.000478 -0.009276 0.002221 -0.001999 0.012858 21 O 0.001661 0.001917 -0.068353 -0.007278 0.015341 -0.022381 22 O 0.000339 0.001359 -0.021496 -0.003287 -0.004651 -0.120056 13 14 15 16 17 18 1 H -0.000586 0.000614 -0.001691 -0.003650 0.000295 0.001731 2 C 0.003499 -0.001829 -0.201385 -0.050532 0.039105 -0.059040 3 H 0.001533 -0.000722 -0.028600 -0.007336 0.005573 -0.011934 4 H 0.000074 0.000248 -0.052671 -0.004300 -0.003943 -0.011044 5 C -0.000550 0.010720 -0.721564 -0.076564 -0.073521 -0.108164 6 C -0.047772 0.033288 0.050176 0.007330 -0.077936 0.026265 7 H 0.003339 -0.001752 0.010478 0.009377 0.002340 -0.000627 8 H 0.012586 -0.035056 0.075377 0.010208 0.002877 0.005013 9 C 0.027470 -0.054998 -0.051230 -0.015211 0.008726 -0.005919 10 H -0.108769 0.063066 -0.007024 -0.002321 -0.022900 0.008905 11 H 0.018753 -0.039064 -0.002167 -0.001689 0.003649 -0.001491 12 C 0.175579 0.374456 -0.058463 -0.001629 0.014535 -0.001406 13 H 0.898949 -0.317577 -0.020303 -0.002925 -0.012860 -0.007708 14 H -0.317577 0.708976 -0.000155 0.001357 0.001060 0.000651 15 C -0.020303 -0.000155 6.990979 0.447769 0.322716 0.596280 16 H -0.002925 0.001357 0.447769 0.346924 -0.010545 0.025061 17 H -0.012860 0.001060 0.322716 -0.010545 0.501683 -0.065509 18 H -0.007708 0.000651 0.596280 0.025061 -0.065509 0.491824 19 O 0.060943 -0.018563 0.045625 -0.001459 0.068240 -0.037624 20 H -0.015857 0.009390 -0.014273 0.001586 -0.012259 0.007295 21 O 0.032112 0.031152 0.004328 -0.000750 -0.003491 -0.000228 22 O 0.043493 0.023727 -0.001437 -0.000098 0.000946 -0.000020 19 20 21 22 1 H 0.005308 0.003426 -0.000073 0.000052 2 C 0.046718 -0.033752 0.001050 0.000109 3 H 0.000798 -0.003987 0.000033 -0.000032 4 H -0.009586 0.006575 0.000046 0.000006 5 C -0.594836 0.027356 -0.006912 0.001330 6 C 0.033307 0.065331 0.013541 0.005460 7 H 0.011874 -0.002422 0.001661 0.000339 8 H 0.024552 0.000478 0.001917 0.001359 9 C -0.008486 -0.009276 -0.068353 -0.021496 10 H -0.007741 0.002221 -0.007278 -0.003287 11 H 0.004557 -0.001999 0.015341 -0.004651 12 C -0.017552 0.012858 -0.022381 -0.120056 13 H 0.060943 -0.015857 0.032112 0.043493 14 H -0.018563 0.009390 0.031152 0.023727 15 C 0.045625 -0.014273 0.004328 -0.001437 16 H -0.001459 0.001586 -0.000750 -0.000098 17 H 0.068240 -0.012259 -0.003491 0.000946 18 H -0.037624 0.007295 -0.000228 -0.000020 19 O 9.201067 0.052129 -0.001945 -0.000835 20 H 0.052129 0.809088 -0.000205 0.000447 21 O -0.001945 -0.000205 8.475596 -0.280139 22 O -0.000835 0.000447 -0.280139 8.749022 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000044 0.001960 0.000611 0.000347 0.000540 -0.000543 2 C 0.001960 0.004298 -0.000963 -0.002125 -0.008207 0.001411 3 H 0.000611 -0.000963 -0.000708 -0.000376 0.001734 0.000324 4 H 0.000347 -0.002125 -0.000376 0.000391 0.003960 -0.000494 5 C 0.000540 -0.008207 0.001734 0.003960 0.080404 -0.027524 6 C -0.000543 0.001411 0.000324 -0.000494 -0.027524 0.037852 7 H 0.000105 -0.001071 -0.000796 -0.000243 -0.002413 0.002881 8 H -0.003452 0.001366 0.000299 0.000001 -0.042133 0.009979 9 C 0.001139 -0.007668 -0.000819 0.000105 0.035818 -0.031555 10 H 0.000316 -0.001209 0.000078 -0.000025 0.025033 -0.016648 11 H -0.000086 0.001261 0.000019 0.000048 -0.010913 0.022309 12 C -0.000187 0.003082 0.000297 -0.000019 -0.006902 -0.006788 13 H -0.000133 -0.001654 -0.000094 0.000099 -0.003643 0.006513 14 H 0.000039 0.000539 0.000091 -0.000082 0.008807 -0.011904 15 C -0.000566 0.004908 0.000250 -0.000660 -0.021610 0.007355 16 H -0.000176 0.001210 0.000278 -0.000060 -0.005814 -0.000862 17 H -0.000123 0.001387 -0.000142 -0.000389 -0.019402 0.001474 18 H -0.000081 0.001974 0.000206 -0.000060 -0.003589 0.000463 19 O -0.000155 -0.000463 -0.000242 -0.000507 -0.004862 0.002522 20 H 0.000281 0.000312 -0.000003 0.000071 0.002044 -0.000945 21 O 0.000005 -0.000135 -0.000023 -0.000001 -0.001304 0.003386 22 O -0.000006 -0.000013 0.000000 0.000005 -0.000667 -0.000216 7 8 9 10 11 12 1 H 0.000105 -0.003452 0.001139 0.000316 -0.000086 -0.000187 2 C -0.001071 0.001366 -0.007668 -0.001209 0.001261 0.003082 3 H -0.000796 0.000299 -0.000819 0.000078 0.000019 0.000297 4 H -0.000243 0.000001 0.000105 -0.000025 0.000048 -0.000019 5 C -0.002413 -0.042133 0.035818 0.025033 -0.010913 -0.006902 6 C 0.002881 0.009979 -0.031555 -0.016648 0.022309 -0.006788 7 H -0.005148 0.007094 -0.004206 -0.002270 0.000997 0.001027 8 H 0.007094 0.054814 -0.028017 -0.017519 0.015808 -0.004222 9 C -0.004206 -0.028017 0.082312 0.035645 -0.030175 -0.018949 10 H -0.002270 -0.017519 0.035645 0.051515 -0.030573 -0.033011 11 H 0.000997 0.015808 -0.030175 -0.030573 0.030681 -0.004338 12 C 0.001027 -0.004222 -0.018949 -0.033011 -0.004338 0.029550 13 H -0.000749 0.003180 -0.028583 0.001062 -0.000521 0.029796 14 H 0.000486 -0.010241 0.004759 0.005696 -0.005674 -0.014469 15 C 0.002123 0.005376 -0.006191 -0.005254 0.003030 -0.000343 16 H 0.001024 0.000849 0.001011 -0.003279 0.000564 0.000694 17 H 0.001672 0.003577 -0.010071 -0.012852 0.002588 0.015801 18 H 0.000096 0.000038 -0.000023 -0.000237 0.000049 -0.001055 19 O -0.000054 0.003089 -0.003525 0.000120 0.000195 0.003131 20 H -0.000072 -0.001571 0.001074 0.000402 -0.000144 -0.000902 21 O -0.000205 0.001352 0.025347 0.005957 0.005764 -0.020192 22 O 0.000081 -0.000327 -0.013822 -0.000835 -0.000202 0.001861 13 14 15 16 17 18 1 H -0.000133 0.000039 -0.000566 -0.000176 -0.000123 -0.000081 2 C -0.001654 0.000539 0.004908 0.001210 0.001387 0.001974 3 H -0.000094 0.000091 0.000250 0.000278 -0.000142 0.000206 4 H 0.000099 -0.000082 -0.000660 -0.000060 -0.000389 -0.000060 5 C -0.003643 0.008807 -0.021610 -0.005814 -0.019402 -0.003589 6 C 0.006513 -0.011904 0.007355 -0.000862 0.001474 0.000463 7 H -0.000749 0.000486 0.002123 0.001024 0.001672 0.000096 8 H 0.003180 -0.010241 0.005376 0.000849 0.003577 0.000038 9 C -0.028583 0.004759 -0.006191 0.001011 -0.010071 -0.000023 10 H 0.001062 0.005696 -0.005254 -0.003279 -0.012852 -0.000237 11 H -0.000521 -0.005674 0.003030 0.000564 0.002588 0.000049 12 C 0.029796 -0.014469 -0.000343 0.000694 0.015801 -0.001055 13 H 0.029852 -0.021164 0.000076 0.000217 0.000372 0.000065 14 H -0.021164 0.062418 -0.001321 -0.000157 -0.001009 -0.000092 15 C 0.000076 -0.001321 0.008521 0.001017 0.000810 0.001556 16 H 0.000217 -0.000157 0.001017 0.000340 0.003494 -0.000735 17 H 0.000372 -0.001009 0.000810 0.003494 0.013653 0.001819 18 H 0.000065 -0.000092 0.001556 -0.000735 0.001819 -0.001146 19 O -0.001002 0.000396 0.000809 0.000486 0.000469 0.000722 20 H -0.000449 0.000492 -0.000129 -0.000101 -0.000455 -0.000074 21 O -0.014455 -0.017793 0.000348 0.000079 -0.002152 0.000054 22 O 0.009861 0.011708 0.000316 0.000038 0.000952 0.000020 19 20 21 22 1 H -0.000155 0.000281 0.000005 -0.000006 2 C -0.000463 0.000312 -0.000135 -0.000013 3 H -0.000242 -0.000003 -0.000023 0.000000 4 H -0.000507 0.000071 -0.000001 0.000005 5 C -0.004862 0.002044 -0.001304 -0.000667 6 C 0.002522 -0.000945 0.003386 -0.000216 7 H -0.000054 -0.000072 -0.000205 0.000081 8 H 0.003089 -0.001571 0.001352 -0.000327 9 C -0.003525 0.001074 0.025347 -0.013822 10 H 0.000120 0.000402 0.005957 -0.000835 11 H 0.000195 -0.000144 0.005764 -0.000202 12 C 0.003131 -0.000902 -0.020192 0.001861 13 H -0.001002 -0.000449 -0.014455 0.009861 14 H 0.000396 0.000492 -0.017793 0.011708 15 C 0.000809 -0.000129 0.000348 0.000316 16 H 0.000486 -0.000101 0.000079 0.000038 17 H 0.000469 -0.000455 -0.002152 0.000952 18 H 0.000722 -0.000074 0.000054 0.000020 19 O -0.000507 -0.000007 -0.000156 0.000029 20 H -0.000007 0.000041 0.000017 -0.000048 21 O -0.000156 0.000017 0.465069 -0.162069 22 O 0.000029 -0.000048 -0.162069 0.863561 Mulliken charges and spin densities: 1 2 1 H 0.247962 -0.000120 2 C -1.602321 0.000200 3 H 0.264165 0.000021 4 H 0.267048 -0.000012 5 C 2.510155 -0.000643 6 C -0.760834 -0.001008 7 H 0.254026 0.000358 8 H 0.346244 -0.000658 9 C -0.252179 0.003608 10 H 0.148198 0.002112 11 H 0.253429 0.000687 12 C -0.209113 -0.026138 13 H 0.256578 0.008647 14 H 0.211012 0.011525 15 C -1.382767 0.000424 16 H 0.329395 0.000118 17 H 0.311216 0.001473 18 H 0.147688 -0.000034 19 O -0.856491 0.000486 20 H 0.095849 -0.000165 21 O -0.185022 0.288893 22 O -0.394238 0.710228 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.823146 0.000088 5 C 2.510155 -0.000643 6 C -0.160565 -0.001308 9 C 0.149448 0.006406 12 C 0.258476 -0.005966 15 C -0.594467 0.001980 19 O -0.760642 0.000321 21 O -0.185022 0.288893 22 O -0.394238 0.710228 APT charges: 1 1 H -0.019967 2 C -0.011180 3 H -0.000700 4 H -0.009416 5 C 0.494097 6 C 0.054969 7 H -0.030473 8 H -0.042760 9 C 0.047792 10 H -0.011744 11 H -0.017556 12 C 0.414082 13 H 0.007209 14 H -0.029395 15 C 0.001715 16 H 0.000689 17 H -0.005029 18 H -0.004701 19 O -0.633691 20 H 0.235830 21 O -0.324054 22 O -0.115716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.041263 5 C 0.494097 6 C -0.018264 9 C 0.018492 12 C 0.391895 15 C -0.007325 19 O -0.397862 21 O -0.324054 22 O -0.115716 Electronic spatial extent (au): = 1712.7678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0588 Y= 1.6088 Z= -1.1333 Tot= 4.5107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7004 YY= -57.7929 ZZ= -52.0622 XY= 0.7413 XZ= 0.0106 YZ= 1.2338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1819 YY= 1.7256 ZZ= 7.4563 XY= 0.7413 XZ= 0.0106 YZ= 1.2338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.5787 YYY= 0.1288 ZZZ= -7.1523 XYY= 4.6746 XXY= 4.4596 XXZ= -3.2240 XZZ= 4.8333 YZZ= -6.7869 YYZ= -2.2336 XYZ= -3.6311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1851.3597 YYYY= -288.3267 ZZZZ= -241.2048 XXXY= 28.9567 XXXZ= -10.5111 YYYX= -2.7849 YYYZ= 7.4712 ZZZX= 9.5335 ZZZY= 10.4765 XXYY= -321.8409 XXZZ= -303.9613 YYZZ= -81.9516 XXYZ= -0.2096 YYXZ= 1.6385 ZZXY= 5.7142 N-N= 4.884449747415D+02 E-N=-2.056938110443D+03 KE= 4.593188660028D+02 Exact polarizability: 106.314 -4.414 82.764 0.676 0.664 80.307 Approx polarizability: 96.652 -5.305 93.801 0.074 1.835 89.727 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00044 0.00016 0.00015 2 C(13) -0.00005 -0.05665 -0.02021 -0.01889 3 H(1) 0.00000 0.00457 0.00163 0.00152 4 H(1) 0.00000 -0.00675 -0.00241 -0.00225 5 C(13) 0.00009 0.09777 0.03489 0.03261 6 C(13) -0.00067 -0.75722 -0.27020 -0.25258 7 H(1) -0.00005 -0.22249 -0.07939 -0.07421 8 H(1) 0.00009 0.39533 0.14106 0.13187 9 C(13) -0.00105 -1.17969 -0.42094 -0.39350 10 H(1) -0.00006 -0.26554 -0.09475 -0.08858 11 H(1) -0.00015 -0.65141 -0.23244 -0.21729 12 C(13) -0.01062 -11.94411 -4.26196 -3.98413 13 H(1) 0.00494 22.06590 7.87366 7.36039 14 H(1) 0.00523 23.37620 8.34121 7.79746 15 C(13) 0.00002 0.01717 0.00613 0.00573 16 H(1) 0.00000 0.00420 0.00150 0.00140 17 H(1) 0.00001 0.04094 0.01461 0.01366 18 H(1) 0.00000 -0.00283 -0.00101 -0.00094 19 O(17) 0.00015 -0.08873 -0.03166 -0.02960 20 H(1) 0.00001 0.03956 0.01411 0.01319 21 O(17) 0.03969 -24.05782 -8.58443 -8.02483 22 O(17) 0.03938 -23.87198 -8.51811 -7.96283 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000888 -0.000487 -0.000401 2 Atom 0.001027 -0.000520 -0.000507 3 Atom 0.000794 -0.000380 -0.000414 4 Atom 0.000809 -0.000404 -0.000405 5 Atom 0.002233 -0.001063 -0.001170 6 Atom 0.001692 -0.000764 -0.000929 7 Atom 0.001507 -0.000531 -0.000976 8 Atom 0.002166 -0.001181 -0.000985 9 Atom 0.006911 -0.003105 -0.003806 10 Atom 0.004562 -0.001613 -0.002949 11 Atom 0.002482 0.001848 -0.004330 12 Atom 0.019149 -0.007961 -0.011188 13 Atom 0.015539 -0.005648 -0.009891 14 Atom 0.009414 -0.008028 -0.001386 15 Atom 0.001858 -0.001052 -0.000806 16 Atom 0.001194 -0.000664 -0.000530 17 Atom 0.002404 -0.001601 -0.000803 18 Atom 0.001111 -0.000625 -0.000486 19 Atom 0.002224 -0.001174 -0.001050 20 Atom 0.001843 -0.000967 -0.000876 21 Atom -0.711484 -0.599853 1.311338 22 Atom -1.369987 -1.049224 2.419211 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000085 0.000352 -0.000024 2 Atom -0.000093 0.000133 -0.000008 3 Atom -0.000223 0.000042 -0.000008 4 Atom 0.000082 0.000050 0.000004 5 Atom -0.000047 0.000024 -0.000046 6 Atom -0.001353 0.000118 -0.000184 7 Atom -0.001196 0.000204 -0.000134 8 Atom -0.001059 0.001397 -0.000395 9 Atom -0.004613 0.000247 -0.001130 10 Atom -0.004665 -0.003220 0.001688 11 Atom -0.007110 0.001452 -0.001502 12 Atom 0.000670 0.006304 0.001706 13 Atom 0.007410 -0.002342 -0.000136 14 Atom 0.000864 0.012741 0.001596 15 Atom -0.000120 -0.000707 -0.000006 16 Atom -0.000399 -0.000681 0.000146 17 Atom 0.000123 -0.001847 -0.000058 18 Atom 0.000192 -0.000554 -0.000065 19 Atom 0.000719 0.000871 -0.000015 20 Atom 0.000765 0.000873 0.000227 21 Atom 0.159583 -0.385887 -0.734016 22 Atom 0.269900 -0.724686 -1.335952 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.263 -0.094 -0.088 -0.1115 0.7729 0.6247 1 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.2282 -0.6317 0.7408 Bcc 0.0010 0.524 0.187 0.175 0.9672 -0.0600 0.2468 Baa -0.0005 -0.071 -0.025 -0.024 0.0574 0.9979 0.0309 2 C(13) Bbb -0.0005 -0.070 -0.025 -0.023 -0.0870 -0.0259 0.9959 Bcc 0.0010 0.140 0.050 0.047 0.9946 -0.0598 0.0853 Baa -0.0004 -0.225 -0.080 -0.075 0.1759 0.9786 0.1072 3 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 -0.0530 -0.0993 0.9936 Bcc 0.0008 0.447 0.159 0.149 0.9830 -0.1805 0.0344 Baa -0.0004 -0.219 -0.078 -0.073 -0.0651 0.9964 -0.0547 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 -0.0443 0.0519 0.9977 Bcc 0.0008 0.436 0.155 0.145 0.9969 0.0674 0.0408 Baa -0.0012 -0.159 -0.057 -0.053 -0.0017 0.3461 0.9382 5 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.0159 0.9381 -0.3461 Bcc 0.0022 0.300 0.107 0.100 0.9999 -0.0144 0.0071 Baa -0.0014 -0.187 -0.067 -0.062 0.3799 0.8890 0.2555 6 C(13) Bbb -0.0009 -0.122 -0.043 -0.041 -0.1538 -0.2116 0.9652 Bcc 0.0023 0.309 0.110 0.103 0.9121 -0.4060 0.0563 Baa -0.0011 -0.585 -0.209 -0.195 0.3708 0.8651 0.3379 7 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 -0.2096 -0.2765 0.9379 Bcc 0.0021 1.109 0.396 0.370 0.9048 -0.4186 0.0788 Baa -0.0015 -0.809 -0.289 -0.270 -0.3963 -0.1948 0.8972 8 H(1) Bbb -0.0015 -0.793 -0.283 -0.264 0.1673 0.9455 0.2792 Bcc 0.0030 1.601 0.571 0.534 0.9028 -0.2607 0.3421 Baa -0.0055 -0.734 -0.262 -0.245 0.2920 0.8111 0.5068 9 C(13) Bbb -0.0033 -0.439 -0.157 -0.146 -0.2274 -0.4559 0.8605 Bcc 0.0087 1.173 0.419 0.391 0.9290 -0.3665 0.0513 Baa -0.0042 -2.220 -0.792 -0.740 0.5171 0.4758 0.7115 10 H(1) Bbb -0.0041 -2.182 -0.779 -0.728 0.1728 0.7561 -0.6312 Bcc 0.0082 4.401 1.571 1.468 0.8383 -0.4494 -0.3088 Baa -0.0050 -2.653 -0.947 -0.885 0.6461 0.7256 0.2367 11 H(1) Bbb -0.0046 -2.467 -0.880 -0.823 -0.2695 -0.0733 0.9602 Bcc 0.0096 5.119 1.827 1.708 0.7141 -0.6842 0.1483 Baa -0.0129 -1.735 -0.619 -0.579 -0.1781 -0.2981 0.9378 12 C(13) Bbb -0.0075 -1.008 -0.360 -0.336 -0.0916 0.9539 0.2858 Bcc 0.0204 2.743 0.979 0.915 0.9797 0.0350 0.1972 Baa -0.0102 -5.454 -1.946 -1.819 0.1489 -0.2123 0.9658 13 H(1) Bbb -0.0078 -4.181 -1.492 -1.395 -0.2704 0.9307 0.2463 Bcc 0.0181 9.635 3.438 3.214 0.9512 0.2978 -0.0811 Baa -0.0102 -5.431 -1.938 -1.811 -0.4917 -0.3830 0.7820 14 H(1) Bbb -0.0078 -4.147 -1.480 -1.383 -0.2598 0.9217 0.2880 Bcc 0.0180 9.578 3.418 3.195 0.8311 0.0616 0.5527 Baa -0.0011 -0.144 -0.051 -0.048 0.1223 0.9291 0.3491 15 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 0.2108 -0.3681 0.9056 Bcc 0.0020 0.274 0.098 0.091 0.9699 -0.0372 -0.2408 Baa -0.0008 -0.410 -0.146 -0.137 0.2641 -0.2784 0.9234 16 H(1) Bbb -0.0007 -0.397 -0.142 -0.133 0.2666 0.9412 0.2075 Bcc 0.0015 0.807 0.288 0.269 0.9269 -0.1914 -0.3228 Baa -0.0016 -0.878 -0.313 -0.293 0.4140 0.0321 0.9097 17 H(1) Bbb -0.0016 -0.856 -0.306 -0.286 -0.0388 0.9991 -0.0176 Bcc 0.0033 1.734 0.619 0.579 0.9094 0.0280 -0.4149 Baa -0.0007 -0.353 -0.126 -0.118 0.2535 0.3064 0.9175 18 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.1869 0.9462 -0.2643 Bcc 0.0013 0.697 0.249 0.232 0.9491 0.1045 -0.2971 Baa -0.0015 0.106 0.038 0.036 -0.2882 0.7277 0.6224 19 O(17) Bbb -0.0011 0.080 0.028 0.027 -0.0531 -0.6611 0.7484 Bcc 0.0026 -0.186 -0.066 -0.062 0.9561 0.1826 0.2292 Baa -0.0012 -0.620 -0.221 -0.207 -0.2073 0.9688 -0.1357 20 H(1) Bbb -0.0011 -0.604 -0.216 -0.201 -0.2972 0.0698 0.9522 Bcc 0.0023 1.224 0.437 0.408 0.9320 0.2378 0.2735 Baa -0.8588 62.145 22.175 20.730 -0.3355 0.9089 0.2478 21 O(17) Bbb -0.7759 56.142 20.033 18.727 0.9257 0.2692 0.2658 Bcc 1.6347 -118.288 -42.208 -39.457 -0.1749 -0.3185 0.9316 Baa -1.5269 110.483 39.423 36.853 0.7144 -0.6921 -0.1031 22 O(17) Bbb -1.4837 107.357 38.308 35.811 0.6778 0.6479 0.3476 Bcc 3.0105 -217.840 -77.731 -72.664 -0.1738 -0.3182 0.9319 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9220 -0.0012 -0.0010 0.0010 6.1330 7.4238 Low frequencies --- 48.5029 80.4784 101.0066 Diagonal vibrational polarizability: 38.8216826 15.2176133 15.6448766 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 48.5018 80.4763 100.9710 Red. masses -- 4.7810 5.8567 3.6800 Frc consts -- 0.0066 0.0223 0.0221 IR Inten -- 0.8149 0.0768 1.2583 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.09 0.19 -0.16 0.09 0.12 0.08 -0.20 -0.04 2 6 -0.04 0.01 0.19 -0.05 0.07 0.12 0.05 -0.14 -0.03 3 1 0.00 -0.02 0.31 0.04 0.10 0.18 -0.05 -0.17 -0.10 4 1 0.01 -0.01 0.21 -0.07 0.11 0.17 0.12 -0.18 -0.01 5 6 0.03 -0.01 -0.01 -0.01 -0.01 -0.03 0.05 0.01 0.02 6 6 -0.04 0.02 -0.06 0.01 -0.08 -0.14 -0.03 0.08 0.03 7 1 -0.05 0.01 -0.03 0.02 -0.05 -0.26 -0.07 0.05 0.09 8 1 -0.11 0.02 -0.07 0.02 -0.20 -0.13 -0.07 0.13 0.02 9 6 -0.01 0.06 -0.15 0.00 -0.01 -0.12 -0.01 0.10 -0.02 10 1 0.04 0.11 -0.15 -0.04 0.06 -0.13 0.02 -0.02 0.00 11 1 -0.04 0.04 -0.21 0.00 -0.03 -0.16 -0.06 0.16 0.05 12 6 -0.01 0.05 -0.12 0.03 -0.02 0.00 -0.03 0.12 -0.18 13 1 -0.05 0.05 -0.13 -0.17 -0.06 -0.15 -0.21 0.00 -0.46 14 1 0.03 0.05 -0.12 0.30 0.07 -0.01 0.13 0.40 -0.25 15 6 0.23 -0.10 -0.01 0.14 0.02 -0.02 0.00 0.05 0.02 16 1 0.27 -0.12 0.09 0.28 0.06 -0.01 -0.11 0.03 -0.02 17 1 0.28 -0.12 -0.14 0.16 -0.07 -0.11 0.02 0.16 0.06 18 1 0.27 -0.12 0.04 0.10 0.10 0.06 0.07 -0.01 0.02 19 8 -0.02 0.01 -0.15 -0.13 -0.05 -0.05 0.17 0.04 0.07 20 1 -0.13 0.07 -0.14 -0.20 -0.05 -0.05 0.20 0.00 0.07 21 8 -0.03 0.04 -0.05 -0.07 -0.09 0.40 -0.07 -0.10 0.15 22 8 -0.09 -0.08 0.32 0.09 0.15 -0.17 -0.13 -0.12 -0.06 4 5 6 A A A Frequencies -- 113.2647 206.7157 229.2185 Red. masses -- 2.6769 2.0527 1.8431 Frc consts -- 0.0202 0.0517 0.0571 IR Inten -- 2.3915 0.5086 10.5538 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 0.02 0.04 0.13 -0.02 -0.02 0.14 0.02 2 6 0.03 -0.06 0.02 0.03 0.01 -0.02 -0.01 -0.06 0.01 3 1 -0.02 -0.09 0.04 0.03 -0.02 0.07 -0.15 -0.20 0.18 4 1 0.08 -0.10 0.02 0.03 -0.01 -0.11 0.11 -0.21 -0.14 5 6 0.05 0.01 -0.02 0.03 -0.04 -0.02 0.00 0.04 -0.01 6 6 -0.01 0.05 -0.03 0.04 -0.06 -0.05 -0.02 0.04 0.01 7 1 -0.04 0.04 -0.04 -0.04 -0.07 -0.22 0.02 0.05 0.08 8 1 0.00 0.04 -0.03 0.19 -0.18 -0.03 -0.03 0.10 0.00 9 6 -0.01 0.09 -0.03 -0.04 0.08 0.12 -0.03 -0.10 0.03 10 1 -0.03 0.33 -0.07 -0.16 -0.02 0.13 -0.04 -0.19 0.04 11 1 0.05 -0.05 -0.21 -0.06 0.15 0.23 0.05 -0.10 0.12 12 6 -0.10 -0.04 0.25 0.00 0.13 0.04 -0.04 -0.11 -0.02 13 1 -0.09 0.14 0.53 0.01 0.09 -0.01 0.00 -0.13 -0.03 14 1 -0.22 -0.36 0.33 -0.06 0.19 0.03 -0.04 -0.09 -0.03 15 6 0.09 -0.01 -0.02 0.07 0.02 -0.02 0.04 0.08 -0.01 16 1 0.00 -0.04 -0.01 0.48 0.15 -0.03 0.47 0.22 -0.02 17 1 0.12 0.08 -0.04 -0.01 -0.36 -0.07 -0.05 -0.32 -0.06 18 1 0.17 -0.08 -0.02 -0.22 0.31 0.05 -0.26 0.39 0.07 19 8 0.10 0.04 -0.06 -0.04 -0.09 0.02 0.09 0.07 -0.02 20 1 0.08 0.06 -0.06 -0.15 -0.16 0.04 -0.15 -0.04 0.01 21 8 -0.04 -0.02 0.01 0.03 0.04 -0.02 -0.07 -0.02 -0.01 22 8 -0.09 -0.04 -0.10 -0.10 -0.07 -0.03 0.03 0.06 0.03 7 8 9 A A A Frequencies -- 261.5299 282.4816 294.1499 Red. masses -- 1.2463 2.0593 1.8487 Frc consts -- 0.0502 0.0968 0.0942 IR Inten -- 0.7169 2.9637 26.4279 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.55 0.02 0.25 -0.05 -0.09 0.11 0.34 0.00 2 6 0.00 0.02 -0.01 0.12 0.10 -0.09 0.07 0.09 -0.01 3 1 -0.18 -0.24 0.42 0.24 0.24 -0.28 0.07 0.02 0.18 4 1 0.13 -0.24 -0.44 -0.08 0.26 -0.04 0.05 0.03 -0.22 5 6 -0.01 -0.01 0.02 0.04 -0.02 0.05 0.05 -0.01 0.00 6 6 -0.01 -0.01 0.01 0.00 0.01 0.06 0.04 -0.04 -0.04 7 1 -0.02 -0.01 0.00 -0.02 -0.01 0.17 0.02 -0.03 -0.15 8 1 -0.06 -0.03 0.01 -0.11 0.08 0.05 0.12 -0.12 -0.03 9 6 0.03 0.05 -0.08 0.03 0.03 -0.10 -0.03 -0.06 0.06 10 1 0.08 0.15 -0.10 0.15 0.14 -0.11 -0.09 -0.17 0.07 11 1 -0.01 0.01 -0.20 0.03 -0.04 -0.25 0.03 -0.04 0.17 12 6 0.02 0.02 0.00 -0.06 -0.03 -0.03 -0.07 -0.05 -0.03 13 1 -0.01 0.06 0.04 -0.10 0.02 0.02 -0.05 -0.09 -0.08 14 1 0.05 -0.04 0.01 -0.04 -0.10 -0.01 -0.08 0.02 -0.05 15 6 -0.07 -0.03 0.02 0.01 -0.11 0.05 0.07 0.01 0.00 16 1 -0.04 -0.03 0.03 0.27 -0.06 0.13 -0.16 -0.06 -0.01 17 1 -0.10 -0.09 0.05 -0.05 -0.40 0.01 0.13 0.24 0.01 18 1 -0.12 -0.01 -0.03 -0.19 0.05 -0.01 0.25 -0.15 -0.01 19 8 -0.01 -0.01 0.03 0.02 -0.04 0.06 0.01 -0.04 0.05 20 1 0.07 0.02 0.02 -0.19 -0.16 0.09 0.58 0.18 -0.04 21 8 0.03 0.00 0.01 -0.09 0.00 0.00 -0.11 0.01 -0.03 22 8 0.01 -0.02 0.00 -0.04 0.05 0.01 -0.05 0.06 0.01 10 11 12 A A A Frequencies -- 301.7322 358.1879 408.0883 Red. masses -- 1.0653 2.4210 2.4918 Frc consts -- 0.0571 0.1830 0.2445 IR Inten -- 80.5222 10.1155 2.8542 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.16 0.01 -0.18 0.02 0.12 -0.09 0.04 0.11 2 6 -0.03 -0.01 0.01 -0.01 0.08 0.13 0.07 0.01 0.11 3 1 0.01 0.05 -0.09 0.17 0.16 0.15 0.22 0.04 0.22 4 1 -0.05 0.04 0.13 -0.08 0.19 0.28 0.03 0.07 0.19 5 6 -0.02 0.00 0.00 0.03 0.02 0.00 0.09 -0.11 -0.02 6 6 -0.02 0.00 0.00 0.03 -0.06 -0.13 0.04 -0.02 0.09 7 1 -0.01 0.00 0.02 0.04 0.00 -0.40 -0.02 -0.10 0.28 8 1 -0.04 0.02 0.00 0.13 -0.33 -0.09 -0.01 0.17 0.07 9 6 0.00 0.01 -0.03 -0.03 -0.02 -0.02 0.06 0.03 0.00 10 1 0.01 0.04 -0.03 -0.14 -0.07 -0.01 0.15 0.07 -0.01 11 1 -0.01 0.00 -0.06 -0.01 0.01 0.06 0.03 0.00 -0.09 12 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 13 1 0.01 0.02 0.03 0.02 -0.01 -0.02 -0.05 0.02 0.00 14 1 0.03 -0.02 0.01 0.02 0.01 -0.01 -0.03 -0.01 -0.01 15 6 -0.02 -0.02 0.00 -0.16 -0.09 0.00 -0.11 0.13 -0.03 16 1 0.23 0.05 0.02 -0.15 -0.10 0.05 -0.16 0.26 -0.37 17 1 -0.07 -0.26 -0.02 -0.25 -0.22 0.15 -0.20 0.22 0.26 18 1 -0.20 0.16 0.01 -0.29 -0.06 -0.21 -0.23 0.28 0.05 19 8 -0.02 0.00 0.01 0.18 0.08 0.01 0.01 -0.12 -0.14 20 1 0.76 0.37 -0.13 -0.09 -0.08 0.06 0.03 0.02 -0.15 21 8 0.02 0.00 0.01 0.00 0.01 0.00 -0.05 0.01 0.00 22 8 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.03 0.00 13 14 15 A A A Frequencies -- 450.3988 464.9466 511.1200 Red. masses -- 2.4163 2.8650 4.7782 Frc consts -- 0.2888 0.3649 0.7355 IR Inten -- 5.3953 5.0473 13.2297 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.26 0.00 -0.33 -0.05 0.07 0.11 0.06 -0.01 2 6 -0.08 0.12 -0.01 -0.04 -0.03 0.07 0.03 0.03 -0.01 3 1 0.19 0.19 0.14 -0.05 -0.09 0.19 0.11 0.08 -0.03 4 1 -0.27 0.25 -0.04 0.13 -0.09 0.25 -0.09 0.10 -0.07 5 6 -0.05 -0.08 -0.08 0.05 0.06 -0.12 -0.01 -0.06 0.04 6 6 -0.14 0.01 0.03 0.08 0.15 -0.03 -0.09 -0.01 -0.03 7 1 -0.14 -0.05 0.36 0.04 0.09 0.14 -0.25 -0.04 -0.27 8 1 -0.26 0.31 0.00 0.10 0.35 -0.05 0.04 -0.21 0.00 9 6 -0.10 -0.05 -0.02 0.08 0.08 0.03 -0.12 0.21 0.07 10 1 -0.11 -0.05 -0.02 0.06 0.02 0.04 -0.18 0.21 0.07 11 1 -0.15 -0.01 0.01 0.18 0.06 0.09 -0.15 0.21 0.05 12 6 0.03 0.01 0.02 -0.05 -0.01 -0.01 -0.18 0.05 -0.01 13 1 0.09 0.01 0.04 -0.12 0.02 0.00 -0.36 0.07 -0.07 14 1 0.07 -0.02 0.04 -0.11 -0.01 -0.01 -0.35 0.14 -0.04 15 6 0.05 0.03 -0.09 -0.03 -0.07 -0.17 0.00 0.02 0.05 16 1 0.07 0.06 -0.15 -0.03 -0.14 -0.01 0.00 0.06 -0.04 17 1 0.10 0.10 -0.18 -0.07 -0.20 -0.15 0.00 0.06 0.09 18 1 0.11 0.03 0.05 -0.07 -0.12 -0.37 -0.01 0.06 0.13 19 8 0.14 -0.06 0.07 -0.06 -0.08 0.15 0.04 -0.02 -0.05 20 1 0.10 -0.27 0.09 0.09 -0.29 0.15 0.02 0.05 -0.06 21 8 0.07 0.01 0.02 -0.05 -0.05 -0.03 -0.01 -0.22 -0.08 22 8 0.02 -0.04 -0.01 0.05 0.03 0.02 0.32 0.01 0.06 16 17 18 A A A Frequencies -- 575.3384 732.6924 810.7118 Red. masses -- 2.5042 2.4773 1.4665 Frc consts -- 0.4884 0.7836 0.5679 IR Inten -- 1.5522 1.9446 2.0596 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.04 0.05 0.11 -0.06 0.06 -0.02 0.02 -0.01 2 6 0.19 -0.02 0.05 0.15 -0.01 0.06 -0.01 0.00 -0.01 3 1 0.12 -0.04 0.01 0.08 -0.04 0.06 0.02 0.01 0.00 4 1 0.23 -0.06 0.03 0.27 -0.06 0.13 -0.05 0.02 -0.02 5 6 0.10 0.04 0.02 0.02 0.05 -0.02 0.00 0.01 -0.01 6 6 -0.10 0.11 -0.12 -0.06 -0.13 0.11 -0.02 0.11 -0.05 7 1 -0.10 0.05 0.16 -0.07 -0.11 0.00 -0.01 0.14 -0.14 8 1 -0.30 0.29 -0.15 0.01 -0.20 0.12 0.09 0.05 -0.04 9 6 -0.14 -0.05 -0.06 -0.09 -0.05 0.03 -0.03 -0.03 0.05 10 1 -0.41 -0.29 -0.03 0.13 0.35 -0.03 0.05 0.42 -0.03 11 1 -0.04 0.06 0.28 -0.25 -0.19 -0.41 0.14 -0.31 -0.33 12 6 0.01 -0.01 0.02 -0.02 0.01 0.02 -0.02 -0.05 0.05 13 1 0.06 0.03 0.09 0.07 -0.14 -0.17 0.18 -0.36 -0.33 14 1 0.08 -0.11 0.05 -0.04 0.24 -0.05 -0.01 0.45 -0.08 15 6 -0.02 0.00 0.04 0.00 0.01 -0.19 0.00 0.00 0.07 16 1 -0.11 -0.04 0.05 0.01 -0.01 -0.13 -0.02 -0.01 0.08 17 1 -0.11 -0.05 0.23 0.00 -0.04 -0.23 -0.02 -0.01 0.10 18 1 -0.10 -0.02 -0.17 0.00 -0.02 -0.27 -0.03 0.00 0.04 19 8 -0.09 -0.03 -0.01 -0.05 0.11 0.05 0.01 -0.07 -0.02 20 1 -0.03 0.07 -0.02 -0.03 0.06 0.05 0.03 -0.06 -0.03 21 8 0.06 0.02 0.02 0.02 0.00 0.00 0.03 0.03 0.00 22 8 0.02 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 863.2707 918.5951 949.0032 Red. masses -- 1.7848 2.1736 1.4704 Frc consts -- 0.7837 1.0806 0.7802 IR Inten -- 1.6343 11.7723 0.1768 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.05 0.05 -0.19 -0.13 -0.04 0.36 -0.06 0.04 2 6 0.06 -0.04 0.04 -0.04 0.09 -0.03 -0.11 0.03 0.05 3 1 0.21 0.04 0.04 -0.37 -0.06 -0.09 -0.34 0.05 -0.30 4 1 -0.11 0.06 -0.05 0.32 -0.11 0.15 -0.17 -0.03 -0.25 5 6 -0.06 -0.04 0.04 0.05 0.14 -0.01 0.07 -0.01 0.07 6 6 -0.09 0.15 0.05 -0.02 0.01 0.11 -0.01 0.01 0.00 7 1 -0.15 0.23 -0.51 -0.08 0.04 -0.21 -0.05 -0.01 -0.02 8 1 0.17 -0.35 0.10 0.17 -0.23 0.14 -0.04 -0.04 0.01 9 6 0.02 0.03 0.01 -0.08 -0.02 0.00 0.00 0.01 0.00 10 1 0.22 -0.13 0.05 0.18 -0.07 0.01 -0.02 0.01 0.00 11 1 0.11 0.03 0.10 -0.23 0.02 -0.09 0.05 -0.01 0.01 12 6 0.03 -0.07 -0.06 -0.05 -0.01 -0.07 0.00 -0.02 0.00 13 1 0.07 0.02 0.10 -0.01 0.13 0.15 0.02 -0.04 -0.03 14 1 0.11 -0.26 0.00 0.02 -0.29 0.00 0.01 0.03 -0.01 15 6 -0.03 -0.03 -0.08 0.02 0.06 0.03 0.09 -0.04 -0.08 16 1 0.06 0.06 -0.22 -0.04 -0.06 0.28 -0.14 0.03 -0.41 17 1 0.05 0.08 -0.19 -0.03 -0.09 0.07 -0.11 0.01 0.42 18 1 0.02 0.04 0.16 0.00 -0.05 -0.26 -0.17 0.11 -0.31 19 8 -0.01 -0.02 0.00 0.05 -0.14 -0.05 0.00 0.00 0.01 20 1 0.02 0.00 0.00 0.05 -0.12 -0.05 -0.03 0.04 0.02 21 8 0.02 0.02 0.02 0.04 0.03 0.03 0.00 0.00 0.00 22 8 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 973.7474 988.7306 1014.8949 Red. masses -- 3.6072 2.3281 1.2909 Frc consts -- 2.0152 1.3409 0.7834 IR Inten -- 21.1915 35.5405 4.1832 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 -0.10 0.07 -0.41 0.07 -0.09 0.20 0.16 0.04 2 6 0.03 0.05 0.07 -0.01 -0.02 -0.09 -0.02 -0.10 0.03 3 1 -0.24 0.00 -0.16 0.18 -0.02 0.17 0.32 0.08 0.02 4 1 0.14 -0.07 -0.05 -0.01 0.05 0.12 -0.42 0.13 -0.19 5 6 -0.07 0.09 0.08 0.10 -0.04 -0.10 -0.01 0.01 0.01 6 6 -0.09 -0.02 -0.03 -0.09 0.00 0.01 0.00 -0.01 -0.02 7 1 -0.07 -0.01 0.02 -0.36 -0.12 -0.13 0.02 -0.01 0.03 8 1 -0.30 -0.06 -0.03 0.14 -0.03 0.02 0.13 0.11 -0.02 9 6 0.05 0.06 0.02 -0.03 0.06 0.06 0.01 -0.01 0.03 10 1 -0.17 0.10 0.01 0.16 0.11 0.06 0.16 0.02 0.03 11 1 0.01 0.14 0.11 -0.15 0.07 -0.06 -0.09 -0.02 -0.08 12 6 0.28 0.00 0.10 0.18 -0.05 -0.02 -0.01 0.02 -0.03 13 1 0.17 -0.11 -0.10 0.20 -0.02 0.06 -0.02 0.09 0.07 14 1 0.16 0.16 0.05 0.17 -0.18 0.01 -0.04 -0.10 0.00 15 6 -0.05 0.07 -0.06 0.08 -0.01 0.08 0.02 0.10 -0.01 16 1 0.04 -0.05 0.29 -0.11 -0.02 -0.03 -0.08 -0.11 0.40 17 1 0.04 -0.08 -0.38 -0.08 -0.03 0.46 -0.06 -0.20 0.00 18 1 0.08 -0.09 -0.16 -0.10 0.04 -0.15 0.01 -0.10 -0.46 19 8 0.06 -0.12 -0.04 -0.05 0.08 0.03 0.00 -0.01 -0.01 20 1 -0.02 0.04 -0.05 0.02 -0.06 0.03 -0.05 0.14 -0.02 21 8 -0.16 -0.11 -0.08 -0.08 -0.05 -0.02 0.01 0.00 0.01 22 8 -0.02 0.04 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1038.5990 1077.5403 1109.9955 Red. masses -- 2.0132 1.7237 2.3330 Frc consts -- 1.2795 1.1792 1.6936 IR Inten -- 6.9673 10.0005 2.0370 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.02 0.03 -0.38 0.13 -0.08 0.04 0.01 0.01 2 6 0.00 -0.02 0.03 -0.03 -0.06 -0.09 -0.04 -0.01 0.01 3 1 0.05 0.03 -0.03 0.25 -0.01 0.18 -0.06 0.01 -0.06 4 1 -0.10 0.01 -0.08 -0.16 0.10 0.08 -0.11 0.01 -0.07 5 6 -0.03 0.02 -0.02 0.06 0.01 0.08 0.05 -0.03 0.05 6 6 0.10 0.08 0.02 0.04 0.04 0.11 0.16 0.00 0.02 7 1 0.44 0.28 -0.05 0.19 0.17 -0.12 -0.04 -0.13 0.14 8 1 0.30 0.10 0.03 -0.17 -0.33 0.13 0.26 0.21 0.01 9 6 -0.13 -0.11 -0.02 -0.02 -0.02 -0.11 -0.16 0.15 0.00 10 1 -0.01 0.12 -0.05 -0.32 -0.13 -0.10 -0.37 0.23 -0.03 11 1 -0.44 -0.05 -0.24 0.08 0.05 0.14 -0.22 0.18 -0.01 12 6 0.10 0.13 0.00 0.00 0.02 0.09 0.03 -0.17 -0.06 13 1 0.04 0.23 0.14 -0.09 -0.10 -0.14 0.25 -0.24 -0.06 14 1 -0.04 -0.09 0.05 0.08 0.24 0.03 0.20 -0.23 -0.05 15 6 0.00 -0.05 0.01 0.03 0.02 -0.05 -0.06 0.00 -0.03 16 1 0.01 0.05 -0.21 -0.02 -0.01 -0.03 0.09 0.01 0.05 17 1 0.01 0.09 0.10 -0.02 -0.04 0.03 0.05 0.02 -0.28 18 1 -0.04 0.07 0.18 -0.01 -0.01 -0.19 0.08 -0.05 0.13 19 8 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 20 1 0.06 -0.14 0.00 -0.13 0.27 -0.01 -0.14 0.29 0.00 21 8 -0.08 -0.06 -0.02 -0.01 -0.01 -0.03 0.02 0.02 0.01 22 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1148.8473 1199.7380 1214.7333 Red. masses -- 1.6327 1.6758 1.3428 Frc consts -- 1.2697 1.4211 1.1674 IR Inten -- 28.0416 7.4434 40.9242 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.00 0.06 -0.06 0.08 -0.01 0.09 -0.03 0.02 2 6 0.01 -0.02 0.06 0.03 -0.04 -0.03 -0.03 0.00 0.03 3 1 0.06 0.04 -0.05 0.22 0.00 0.12 -0.07 0.02 -0.07 4 1 -0.06 -0.02 -0.09 -0.01 0.04 0.08 -0.06 -0.01 -0.09 5 6 -0.06 0.02 -0.12 -0.11 0.12 0.02 0.07 -0.06 -0.05 6 6 0.03 -0.02 0.09 0.01 -0.05 -0.01 0.02 0.02 0.06 7 1 0.05 0.02 -0.04 0.36 0.13 0.09 -0.11 -0.03 -0.05 8 1 0.12 -0.08 0.10 -0.40 -0.11 -0.02 -0.11 -0.21 0.08 9 6 -0.01 0.06 -0.08 0.03 0.07 0.06 -0.01 -0.01 -0.04 10 1 -0.15 -0.15 -0.04 -0.29 0.25 0.02 -0.27 0.05 -0.06 11 1 -0.08 0.19 0.12 -0.05 0.08 0.01 0.33 -0.15 0.06 12 6 -0.01 -0.07 0.07 0.00 -0.06 -0.08 0.01 0.05 -0.04 13 1 -0.26 -0.17 -0.19 0.27 -0.03 0.09 0.51 0.02 0.14 14 1 0.32 0.14 0.02 -0.30 -0.14 -0.07 -0.45 0.02 -0.05 15 6 0.02 0.02 0.05 0.06 -0.04 0.00 -0.03 0.04 0.01 16 1 -0.05 -0.03 0.11 -0.10 0.01 -0.20 0.03 -0.01 0.18 17 1 -0.03 -0.04 0.15 -0.02 0.04 0.23 0.00 -0.06 -0.11 18 1 -0.02 0.01 -0.05 -0.12 0.10 -0.07 0.07 -0.07 -0.01 19 8 -0.02 0.03 -0.03 0.01 -0.03 -0.02 -0.02 0.04 -0.01 20 1 0.27 -0.59 0.00 0.11 -0.20 -0.01 0.14 -0.29 0.00 21 8 0.02 0.02 -0.02 0.02 0.00 0.03 -0.02 -0.02 0.03 22 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1249.8025 1276.1449 1300.6276 Red. masses -- 2.2039 11.3881 1.5264 Frc consts -- 2.0283 10.9270 1.5213 IR Inten -- 17.9295 9.7092 34.9692 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.20 0.03 -0.02 -0.06 0.00 0.07 0.10 0.01 2 6 -0.06 -0.08 0.02 -0.01 0.03 0.01 0.01 -0.04 0.00 3 1 0.13 0.08 -0.11 -0.11 -0.01 -0.04 0.13 0.03 0.01 4 1 -0.38 0.10 -0.17 0.02 -0.02 -0.05 -0.04 0.03 0.05 5 6 0.21 0.19 -0.03 0.07 -0.09 -0.01 -0.06 0.13 -0.02 6 6 -0.02 -0.03 -0.01 -0.02 0.04 0.00 0.01 -0.04 0.02 7 1 -0.18 -0.13 0.04 0.20 0.16 -0.04 -0.37 -0.24 0.01 8 1 -0.34 -0.18 -0.01 -0.08 -0.11 0.01 0.41 0.22 0.02 9 6 0.02 -0.02 0.04 0.02 -0.04 0.02 -0.02 0.01 -0.09 10 1 0.11 0.01 0.04 -0.18 0.11 -0.01 0.17 -0.28 -0.04 11 1 -0.16 0.02 -0.06 -0.22 0.03 -0.08 0.15 0.01 0.09 12 6 0.00 -0.01 0.00 -0.06 0.04 -0.01 -0.01 0.03 0.04 13 1 -0.19 0.04 -0.02 0.02 0.04 0.03 0.41 -0.12 0.01 14 1 0.05 -0.01 0.01 0.22 -0.05 0.02 -0.24 0.16 0.00 15 6 -0.09 -0.06 0.01 -0.02 0.03 0.00 0.02 -0.05 0.01 16 1 0.24 0.08 -0.07 0.03 -0.01 0.12 -0.02 0.01 -0.14 17 1 0.07 0.21 -0.20 -0.01 -0.07 -0.08 0.02 0.12 0.08 18 1 0.06 -0.02 0.36 0.08 -0.07 -0.01 -0.10 0.09 0.08 19 8 -0.02 -0.01 -0.01 -0.01 0.02 0.00 0.02 -0.04 0.01 20 1 0.09 -0.20 -0.01 0.02 -0.04 0.01 -0.09 0.17 -0.01 21 8 0.01 0.01 0.00 0.39 -0.44 -0.08 0.01 -0.05 0.00 22 8 0.00 0.00 0.00 -0.36 0.43 0.08 -0.02 0.03 0.01 34 35 36 A A A Frequencies -- 1316.9424 1348.6222 1377.8134 Red. masses -- 1.2154 1.2815 1.4936 Frc consts -- 1.2420 1.3733 1.6706 IR Inten -- 2.6161 0.3910 19.3191 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 0.00 -0.08 -0.01 -0.02 -0.16 -0.01 -0.03 2 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.04 -0.01 -0.04 3 1 0.06 0.00 0.04 -0.02 -0.03 0.04 -0.12 -0.13 0.10 4 1 -0.02 0.02 0.04 -0.03 0.03 0.01 -0.13 0.15 0.08 5 6 -0.05 0.04 0.02 0.02 -0.01 0.07 -0.03 -0.01 0.15 6 6 0.05 -0.01 0.01 0.02 -0.02 -0.04 0.07 0.05 -0.04 7 1 -0.21 -0.16 0.08 0.28 0.10 0.07 -0.42 -0.22 0.05 8 1 -0.02 -0.04 0.02 -0.18 -0.01 -0.05 0.04 0.03 -0.03 9 6 -0.06 -0.01 0.03 -0.07 0.06 0.00 -0.01 -0.04 -0.01 10 1 -0.16 0.20 0.00 0.54 -0.23 0.08 0.07 0.00 -0.01 11 1 0.57 -0.37 0.00 0.05 0.02 0.04 -0.18 0.05 -0.01 12 6 0.00 0.06 -0.04 -0.06 0.03 0.03 0.05 -0.02 0.01 13 1 -0.15 0.16 0.04 0.47 -0.15 0.02 -0.26 0.04 -0.04 14 1 0.50 -0.21 0.04 0.33 0.00 0.05 -0.32 0.06 -0.02 15 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 16 1 -0.03 0.00 -0.04 0.00 0.04 -0.08 -0.05 0.08 -0.20 17 1 0.00 0.01 0.03 0.03 -0.03 -0.12 0.07 -0.06 -0.21 18 1 -0.03 0.03 -0.02 0.01 -0.05 -0.11 -0.04 -0.06 -0.25 19 8 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.04 20 1 0.04 -0.09 0.00 0.13 -0.26 0.00 0.21 -0.43 -0.01 21 8 -0.01 -0.02 -0.02 -0.02 -0.02 -0.01 0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1401.5497 1414.9610 1425.2201 Red. masses -- 1.3857 1.3938 1.4755 Frc consts -- 1.6037 1.6441 1.7658 IR Inten -- 4.5625 29.8824 1.1940 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.05 0.00 0.47 -0.04 -0.04 0.18 -0.01 -0.02 2 6 0.01 -0.01 0.00 -0.13 0.01 -0.06 -0.04 0.00 -0.03 3 1 -0.08 -0.03 -0.05 0.42 0.13 0.30 0.12 0.01 0.14 4 1 -0.08 0.05 -0.01 0.37 -0.22 0.28 0.11 -0.04 0.15 5 6 0.06 0.02 0.03 0.04 -0.01 0.07 0.00 0.00 0.05 6 6 -0.13 -0.07 0.01 -0.02 -0.02 -0.01 -0.01 0.04 -0.01 7 1 0.33 0.18 0.00 0.10 0.04 0.04 -0.26 -0.10 0.02 8 1 0.52 0.24 0.02 0.13 0.07 -0.01 0.15 -0.02 0.00 9 6 0.03 0.01 -0.01 -0.04 0.01 -0.01 0.14 -0.06 0.01 10 1 -0.25 0.09 -0.03 0.11 -0.01 0.01 -0.42 0.06 -0.03 11 1 0.21 -0.05 0.06 0.12 -0.04 0.05 -0.40 0.14 -0.15 12 6 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.10 0.04 0.00 13 1 -0.05 0.02 -0.01 -0.17 0.03 -0.03 0.40 -0.05 0.08 14 1 0.00 -0.05 0.00 -0.18 0.01 -0.02 0.42 -0.02 0.03 15 6 -0.02 -0.01 0.07 -0.02 0.01 -0.04 0.00 0.00 0.00 16 1 0.07 0.17 -0.30 0.10 -0.02 0.09 -0.03 0.02 -0.05 17 1 0.13 0.02 -0.30 -0.05 0.03 0.07 0.01 -0.04 -0.05 18 1 -0.03 -0.13 -0.27 0.07 -0.03 0.06 0.01 -0.01 -0.02 19 8 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 20 1 0.05 -0.11 0.00 0.07 -0.15 0.00 0.04 -0.10 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 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 -- 1435.6142 1479.1216 1487.3396 Red. masses -- 1.3657 1.0681 1.0589 Frc consts -- 1.6583 1.3767 1.3801 IR Inten -- 13.9663 1.2113 1.7103 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.05 0.01 -0.08 0.23 0.02 0.05 0.37 0.01 2 6 -0.05 0.01 0.02 -0.01 -0.02 0.01 0.00 -0.03 -0.01 3 1 0.24 0.15 -0.01 0.07 0.14 -0.25 -0.09 0.02 -0.21 4 1 0.21 -0.20 -0.05 0.14 -0.11 0.03 0.05 0.04 0.27 5 6 -0.02 -0.01 -0.09 0.01 0.00 0.00 0.01 0.00 0.01 6 6 0.05 0.02 0.02 -0.02 0.04 -0.04 0.01 -0.02 0.02 7 1 -0.10 -0.03 -0.14 0.05 -0.04 0.48 0.00 0.04 -0.29 8 1 -0.33 -0.05 0.00 0.22 -0.43 0.03 -0.12 0.28 -0.02 9 6 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 10 1 0.08 0.00 0.01 0.06 0.04 -0.01 -0.08 -0.21 0.04 11 1 -0.04 0.01 0.01 -0.01 0.04 0.06 0.01 -0.11 -0.21 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 13 1 -0.03 0.00 -0.02 -0.02 -0.07 -0.12 -0.03 0.05 0.06 14 1 0.00 -0.02 0.01 -0.07 -0.11 0.03 0.00 0.07 -0.02 15 6 0.00 0.00 0.13 0.03 0.01 0.01 0.01 0.03 -0.01 16 1 -0.07 0.20 -0.43 -0.37 -0.11 -0.01 -0.31 -0.02 -0.15 17 1 0.17 -0.09 -0.35 0.06 -0.17 -0.20 -0.09 -0.44 -0.05 18 1 -0.08 -0.14 -0.37 -0.12 0.19 0.13 0.19 -0.03 0.26 19 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.11 0.22 0.00 0.01 0.01 0.00 0.01 -0.03 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 43 44 45 A A A Frequencies -- 1496.6640 1502.1766 1507.4509 Red. masses -- 1.0789 1.0917 1.0864 Frc consts -- 1.4239 1.4514 1.4545 IR Inten -- 2.4411 0.4459 9.6375 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.30 0.01 -0.22 -0.11 0.00 0.17 -0.39 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.01 0.02 0.01 0.03 -0.02 3 1 -0.15 -0.04 -0.13 0.19 0.15 -0.09 -0.07 -0.18 0.40 4 1 0.01 0.10 0.30 0.10 -0.18 -0.28 -0.20 0.14 -0.08 5 6 -0.03 -0.01 -0.03 0.00 0.00 0.03 0.01 0.03 -0.03 6 6 0.00 0.03 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 7 1 0.02 -0.03 0.30 0.00 -0.01 0.07 0.05 0.00 0.22 8 1 0.07 -0.31 0.02 0.07 -0.03 0.00 0.07 -0.21 0.02 9 6 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.05 0.02 10 1 0.02 -0.04 0.01 -0.06 -0.17 0.03 -0.13 -0.38 0.08 11 1 0.00 -0.01 -0.04 0.01 -0.08 -0.16 0.03 -0.17 -0.37 12 6 0.00 -0.02 -0.01 0.01 -0.07 -0.02 0.02 0.00 0.00 13 1 0.01 0.09 0.15 -0.01 0.30 0.50 -0.04 -0.02 -0.05 14 1 0.03 0.17 -0.05 0.12 0.53 -0.15 -0.06 -0.04 0.01 15 6 -0.03 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.02 16 1 0.38 0.19 -0.13 -0.04 -0.03 0.02 -0.14 0.02 -0.13 17 1 -0.11 0.00 0.24 0.03 0.04 -0.04 -0.02 -0.20 -0.05 18 1 0.26 -0.34 -0.15 -0.06 0.06 -0.01 0.07 -0.02 0.10 19 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 20 1 -0.03 0.09 0.00 0.02 -0.05 0.00 -0.04 0.08 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 46 47 48 A A A Frequencies -- 1509.6640 1523.9416 3027.2944 Red. masses -- 1.0825 1.0676 1.0652 Frc consts -- 1.4536 1.4608 5.7515 IR Inten -- 11.0060 2.5546 21.8131 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.01 -0.01 0.09 0.25 0.01 0.01 0.01 -0.15 2 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.01 3 1 -0.23 -0.21 0.23 -0.10 -0.02 -0.11 -0.04 0.07 0.03 4 1 -0.16 0.23 0.30 0.04 0.05 0.24 -0.04 -0.06 0.03 5 6 0.02 0.00 -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.02 -0.07 7 1 0.05 0.02 0.00 0.02 0.03 -0.04 0.18 -0.34 -0.08 8 1 -0.03 -0.04 0.00 -0.07 0.00 0.00 -0.05 0.10 0.88 9 6 -0.02 -0.02 -0.01 0.00 0.04 0.02 0.00 -0.01 0.01 10 1 0.13 0.26 -0.05 -0.13 -0.35 0.08 0.00 -0.01 -0.05 11 1 0.02 0.11 0.27 -0.02 -0.15 -0.34 0.03 0.07 -0.04 12 6 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.16 0.28 -0.03 -0.02 -0.05 0.00 -0.01 0.01 14 1 0.10 0.29 -0.08 -0.04 -0.05 0.01 0.00 0.00 -0.01 15 6 0.02 -0.01 0.02 0.01 -0.03 0.01 0.00 0.00 0.00 16 1 -0.23 -0.09 0.04 0.09 -0.09 0.22 -0.01 0.02 0.01 17 1 0.10 0.01 -0.20 0.18 0.45 -0.13 0.02 0.00 0.01 18 1 -0.19 0.19 0.03 -0.35 0.21 -0.22 -0.02 -0.02 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.08 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 49 50 51 A A A Frequencies -- 3040.0740 3058.4520 3060.6424 Red. masses -- 1.0389 1.0397 1.0591 Frc consts -- 5.6569 5.7303 5.8451 IR Inten -- 30.1533 8.3395 10.1155 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 0.72 0.00 0.00 -0.07 0.00 0.00 -0.02 2 6 -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.19 -0.40 -0.17 -0.01 0.03 0.01 -0.01 0.02 0.01 4 1 0.25 0.35 -0.14 -0.02 -0.03 0.01 -0.01 -0.01 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 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 7 1 0.03 -0.05 -0.01 -0.03 0.07 0.01 0.09 -0.17 -0.03 8 1 -0.01 0.02 0.16 0.00 0.00 -0.01 0.01 -0.01 -0.14 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.05 -0.02 10 1 0.00 0.00 -0.02 0.01 -0.04 -0.25 -0.03 0.08 0.54 11 1 0.01 0.02 -0.01 -0.13 -0.23 0.13 0.29 0.54 -0.29 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.05 0.04 14 1 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.02 -0.10 15 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.02 16 1 -0.02 0.06 0.03 -0.16 0.51 0.20 -0.07 0.24 0.09 17 1 0.05 -0.01 0.02 0.45 -0.12 0.17 0.18 -0.05 0.07 18 1 -0.04 -0.04 0.02 -0.33 -0.35 0.15 -0.15 -0.16 0.07 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 -- 3078.2963 3084.4615 3103.3449 Red. masses -- 1.0650 1.0946 1.0999 Frc consts -- 5.9459 6.1355 6.2411 IR Inten -- 11.9299 22.9499 18.3315 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.07 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.03 -0.07 -0.03 0.03 -0.07 -0.02 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.03 -0.07 -0.04 0.01 -0.01 -0.01 7 1 0.05 -0.08 -0.01 -0.41 0.76 0.15 -0.06 0.10 0.02 8 1 0.00 0.00 -0.05 -0.01 0.02 0.33 0.00 0.01 0.15 9 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.02 -0.08 10 1 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.03 0.13 0.76 11 1 0.08 0.15 -0.07 0.14 0.26 -0.13 -0.23 -0.43 0.21 12 6 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.10 0.30 -0.22 0.00 -0.01 0.00 0.06 0.18 -0.12 14 1 -0.02 0.20 0.87 0.00 0.01 0.05 -0.01 0.02 0.08 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 0.00 0.00 0.00 -0.01 0.03 0.01 17 1 0.00 0.00 0.00 0.03 -0.01 0.01 -0.04 0.01 -0.01 18 1 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3113.3588 3133.9985 3138.9925 Red. masses -- 1.0985 1.1031 1.1022 Frc consts -- 6.2738 6.3836 6.3990 IR Inten -- 34.5273 0.4695 32.0517 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.64 0.00 -0.01 -0.06 0.00 -0.01 -0.03 2 6 0.04 -0.01 -0.08 -0.01 -0.07 0.01 -0.01 -0.06 0.00 3 1 -0.25 0.52 0.19 -0.20 0.39 0.16 -0.17 0.33 0.13 4 1 -0.24 -0.34 0.11 0.34 0.45 -0.17 0.26 0.35 -0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.09 0.02 -0.01 0.02 0.00 -0.02 0.05 0.01 8 1 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.08 0.00 0.00 0.00 0.00 0.00 -0.02 11 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.06 0.00 0.03 -0.07 0.00 16 1 0.00 -0.01 0.00 0.14 -0.42 -0.18 -0.17 0.54 0.23 17 1 0.04 -0.01 0.02 0.11 -0.01 0.04 -0.40 0.09 -0.16 18 1 0.00 0.00 0.00 -0.29 -0.29 0.13 0.18 0.17 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.4073 3159.0446 3883.0892 Red. masses -- 1.1023 1.1040 1.0662 Frc consts -- 6.4050 6.4916 9.4719 IR Inten -- 30.0039 12.0214 20.1092 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.12 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.12 0.16 -0.06 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 10 1 0.00 0.01 0.05 0.01 -0.02 -0.13 0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.05 0.10 -0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.05 0.07 0.00 0.00 0.00 13 1 0.01 0.04 -0.02 0.22 0.72 -0.48 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.01 -0.11 -0.38 0.00 0.00 0.00 15 6 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.63 -0.17 0.25 -0.03 0.01 -0.01 0.00 0.00 0.00 18 1 0.42 0.46 -0.20 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.11 -0.99 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 -- 517.341482521.999732610.73316 X 1.00000 -0.00036 -0.00220 Y 0.00032 0.99984 -0.01771 Z 0.00220 0.01771 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16742 0.03434 0.03318 Rotational constants (GHZ): 3.48849 0.71560 0.69128 Zero-point vibrational energy 501255.2 (Joules/Mol) 119.80288 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.78 115.79 145.27 162.96 297.42 (Kelvin) 329.79 376.28 406.43 423.22 434.12 515.35 587.15 648.02 668.95 735.39 827.78 1054.18 1166.43 1242.05 1321.65 1365.40 1401.00 1422.56 1460.21 1494.31 1550.34 1597.03 1652.93 1726.15 1747.73 1798.18 1836.09 1871.31 1894.78 1940.36 1982.36 2016.51 2035.81 2050.57 2065.53 2128.12 2139.95 2153.36 2161.29 2168.88 2172.07 2192.61 4355.60 4373.98 4400.42 4403.58 4428.98 4437.85 4465.02 4479.42 4509.12 4516.30 4518.34 4545.15 5586.89 Zero-point correction= 0.190918 (Hartree/Particle) Thermal correction to Energy= 0.201897 Thermal correction to Enthalpy= 0.202841 Thermal correction to Gibbs Free Energy= 0.153668 Sum of electronic and zero-point Energies= -461.854219 Sum of electronic and thermal Energies= -461.843240 Sum of electronic and thermal Enthalpies= -461.842295 Sum of electronic and thermal Free Energies= -461.891469 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.692 39.585 103.494 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.611 Vibrational 124.915 33.623 31.935 Vibration 1 0.595 1.978 4.878 Vibration 2 0.600 1.962 3.879 Vibration 3 0.604 1.948 3.435 Vibration 4 0.607 1.938 3.212 Vibration 5 0.641 1.830 2.072 Vibration 6 0.652 1.796 1.885 Vibration 7 0.669 1.743 1.652 Vibration 8 0.682 1.706 1.519 Vibration 9 0.689 1.685 1.450 Vibration 10 0.694 1.670 1.407 Vibration 11 0.733 1.558 1.130 Vibration 12 0.773 1.453 0.933 Vibration 13 0.809 1.360 0.795 Vibration 14 0.822 1.328 0.752 Vibration 15 0.866 1.225 0.631 Vibration 16 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.207877D-70 -70.682194 -162.751765 Total V=0 0.136089D+18 17.133822 39.452084 Vib (Bot) 0.260694D-84 -84.583868 -194.761555 Vib (Bot) 1 0.426279D+01 0.629693 1.449923 Vib (Bot) 2 0.255887D+01 0.408048 0.939566 Vib (Bot) 3 0.203216D+01 0.307958 0.709098 Vib (Bot) 4 0.180698D+01 0.256955 0.591660 Vib (Bot) 5 0.962074D+00 -0.016791 -0.038663 Vib (Bot) 6 0.859554D+00 -0.065727 -0.151342 Vib (Bot) 7 0.742115D+00 -0.129529 -0.298251 Vib (Bot) 8 0.679723D+00 -0.167668 -0.386070 Vib (Bot) 9 0.648643D+00 -0.187994 -0.432873 Vib (Bot) 10 0.629668D+00 -0.200889 -0.462563 Vib (Bot) 11 0.512333D+00 -0.290448 -0.668781 Vib (Bot) 12 0.434158D+00 -0.362352 -0.834346 Vib (Bot) 13 0.380622D+00 -0.419506 -0.965948 Vib (Bot) 14 0.364322D+00 -0.438514 -1.009716 Vib (Bot) 15 0.318368D+00 -0.497071 -1.144548 Vib (Bot) 16 0.266092D+00 -0.574968 -1.323913 Vib (V=0) 0.170666D+04 3.232147 7.442294 Vib (V=0) 1 0.479201D+01 0.680518 1.566950 Vib (V=0) 2 0.310726D+01 0.492378 1.133742 Vib (V=0) 3 0.259277D+01 0.413763 0.952725 Vib (V=0) 4 0.237489D+01 0.375643 0.864949 Vib (V=0) 5 0.158424D+01 0.199822 0.460108 Vib (V=0) 6 0.149440D+01 0.174467 0.401725 Vib (V=0) 7 0.139484D+01 0.144524 0.332778 Vib (V=0) 8 0.134381D+01 0.128339 0.295512 Vib (V=0) 9 0.131899D+01 0.120240 0.276863 Vib (V=0) 10 0.130404D+01 0.115291 0.265468 Vib (V=0) 11 0.121588D+01 0.084891 0.195469 Vib (V=0) 12 0.116219D+01 0.065277 0.150305 Vib (V=0) 13 0.112839D+01 0.052459 0.120791 Vib (V=0) 14 0.111865D+01 0.048695 0.112125 Vib (V=0) 15 0.109275D+01 0.038523 0.088702 Vib (V=0) 16 0.106640D+01 0.027919 0.064285 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.660676D+06 5.819989 13.401020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001062 -0.000000139 0.000000309 2 6 0.000011294 -0.000008797 0.000006430 3 1 -0.000002665 0.000000259 -0.000000704 4 1 0.000000425 0.000000186 0.000001062 5 6 -0.000019490 0.000058254 -0.000000100 6 6 -0.000012840 -0.000024218 0.000006550 7 1 -0.000003204 0.000003717 -0.000001219 8 1 -0.000000144 0.000001763 0.000000023 9 6 0.000005643 0.000000642 0.000002855 10 1 -0.000000470 0.000001446 0.000000206 11 1 -0.000005160 0.000001909 -0.000002754 12 6 -0.000059045 -0.000015673 -0.000021269 13 1 0.000009194 0.000008402 0.000004062 14 1 0.000007457 0.000009579 0.000004737 15 6 0.000004123 -0.000006661 -0.000004047 16 1 0.000000804 0.000000679 0.000001309 17 1 0.000001458 0.000003042 0.000001208 18 1 0.000002403 -0.000001073 -0.000001991 19 8 0.000015212 -0.000036666 -0.000006586 20 1 -0.000001027 0.000002135 0.000002745 21 8 0.000063555 -0.000034169 0.000004387 22 8 -0.000016461 0.000035384 0.000002785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063555 RMS 0.000016493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045146 RMS 0.000007694 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 --- 0.00182 0.00234 0.00242 0.00303 0.00357 Eigenvalues --- 0.00420 0.00615 0.03344 0.03754 0.03846 Eigenvalues --- 0.04032 0.04377 0.04451 0.04508 0.04527 Eigenvalues --- 0.04561 0.04649 0.05916 0.06716 0.07008 Eigenvalues --- 0.07256 0.07801 0.09453 0.10378 0.11775 Eigenvalues --- 0.12176 0.12569 0.13022 0.13813 0.13962 Eigenvalues --- 0.14367 0.14988 0.16259 0.17536 0.19235 Eigenvalues --- 0.19520 0.22710 0.24128 0.26665 0.27627 Eigenvalues --- 0.28318 0.29135 0.29648 0.32753 0.33242 Eigenvalues --- 0.33502 0.33649 0.33729 0.33924 0.34132 Eigenvalues --- 0.34185 0.34236 0.34462 0.34595 0.34847 Eigenvalues --- 0.35115 0.36117 0.38022 0.53896 0.54271 Angle between quadratic step and forces= 64.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009547 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06522 0.00000 0.00000 0.00000 0.00000 2.06523 R2 2.06016 0.00000 0.00000 0.00001 0.00001 2.06016 R3 2.05883 0.00000 0.00000 -0.00001 -0.00001 2.05883 R4 2.88521 -0.00001 0.00000 -0.00005 -0.00005 2.88516 R5 2.90555 -0.00002 0.00000 -0.00011 -0.00011 2.90544 R6 2.87500 -0.00001 0.00000 -0.00003 -0.00003 2.87497 R7 2.70266 0.00004 0.00000 0.00016 0.00016 2.70282 R8 2.06385 0.00000 0.00000 0.00002 0.00002 2.06387 R9 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R10 2.88649 0.00001 0.00000 0.00003 0.00003 2.88652 R11 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R12 2.06306 0.00000 0.00000 0.00000 0.00000 2.06306 R13 2.86042 0.00000 0.00000 -0.00001 -0.00001 2.86041 R14 2.05323 -0.00001 0.00000 -0.00002 -0.00002 2.05321 R15 2.06114 -0.00001 0.00000 -0.00003 -0.00003 2.06111 R16 2.73887 0.00005 0.00000 0.00022 0.00022 2.73909 R17 2.06019 0.00000 0.00000 0.00001 0.00001 2.06019 R18 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R19 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05818 R20 1.81101 0.00000 0.00000 0.00000 0.00000 1.81101 R21 2.45724 -0.00004 0.00000 -0.00010 -0.00010 2.45714 A1 1.88101 0.00000 0.00000 -0.00003 -0.00003 1.88098 A2 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A3 1.93357 0.00000 0.00000 0.00000 0.00000 1.93356 A4 1.89546 0.00000 0.00000 -0.00001 -0.00001 1.89545 A5 1.93971 0.00000 0.00000 0.00002 0.00002 1.93973 A6 1.91949 0.00000 0.00000 0.00002 0.00002 1.91951 A7 1.90696 0.00000 0.00000 0.00005 0.00005 1.90702 A8 1.92612 0.00000 0.00000 0.00004 0.00004 1.92616 A9 1.90890 0.00000 0.00000 -0.00004 -0.00004 1.90886 A10 1.95661 0.00000 0.00000 0.00004 0.00004 1.95665 A11 1.92507 0.00000 0.00000 -0.00004 -0.00004 1.92502 A12 1.83905 0.00000 0.00000 -0.00005 -0.00005 1.83899 A13 1.88601 0.00000 0.00000 0.00001 0.00001 1.88602 A14 1.88023 0.00000 0.00000 0.00003 0.00003 1.88026 A15 2.04714 0.00000 0.00000 0.00003 0.00003 2.04717 A16 1.85075 0.00000 0.00000 -0.00003 -0.00003 1.85072 A17 1.88317 0.00000 0.00000 -0.00002 -0.00002 1.88315 A18 1.90706 0.00000 0.00000 -0.00002 -0.00002 1.90704 A19 1.92589 0.00000 0.00000 0.00000 0.00000 1.92590 A20 1.88671 0.00000 0.00000 -0.00005 -0.00005 1.88666 A21 1.99498 0.00000 0.00000 0.00000 0.00000 1.99498 A22 1.85683 0.00000 0.00000 0.00001 0.00001 1.85684 A23 1.90948 0.00000 0.00000 0.00002 0.00002 1.90949 A24 1.88428 0.00000 0.00000 0.00003 0.00003 1.88431 A25 1.98101 0.00000 0.00000 0.00004 0.00004 1.98105 A26 1.95731 0.00000 0.00000 0.00004 0.00004 1.95735 A27 1.86358 0.00001 0.00000 0.00000 0.00000 1.86358 A28 1.89985 0.00001 0.00000 0.00013 0.00013 1.89998 A29 1.88303 -0.00001 0.00000 -0.00013 -0.00013 1.88290 A30 1.87438 -0.00001 0.00000 -0.00011 -0.00011 1.87427 A31 1.93065 0.00000 0.00000 0.00001 0.00001 1.93066 A32 1.93732 0.00000 0.00000 0.00003 0.00003 1.93734 A33 1.91930 0.00000 0.00000 -0.00003 -0.00003 1.91926 A34 1.89550 0.00000 0.00000 -0.00002 -0.00002 1.89548 A35 1.89712 0.00000 0.00000 0.00001 0.00001 1.89713 A36 1.88279 0.00000 0.00000 0.00001 0.00001 1.88280 A37 1.89792 0.00000 0.00000 -0.00006 -0.00006 1.89786 A38 1.95056 0.00002 0.00000 0.00005 0.00005 1.95062 D1 0.96838 0.00000 0.00000 0.00001 0.00001 0.96839 D2 3.12736 0.00000 0.00000 0.00013 0.00013 3.12749 D3 -1.14039 0.00000 0.00000 0.00006 0.00006 -1.14032 D4 -1.12235 0.00000 0.00000 0.00004 0.00004 -1.12231 D5 1.03663 0.00000 0.00000 0.00015 0.00015 1.03679 D6 3.05208 0.00000 0.00000 0.00009 0.00009 3.05217 D7 3.06129 0.00000 0.00000 0.00003 0.00003 3.06132 D8 -1.06291 0.00000 0.00000 0.00014 0.00014 -1.06277 D9 0.95253 0.00000 0.00000 0.00007 0.00007 0.95260 D10 0.88427 0.00000 0.00000 0.00004 0.00004 0.88431 D11 -1.10829 0.00000 0.00000 0.00005 0.00005 -1.10824 D12 3.01602 0.00000 0.00000 0.00004 0.00004 3.01605 D13 -1.25659 0.00000 0.00000 -0.00008 -0.00008 -1.25667 D14 3.03404 0.00000 0.00000 -0.00006 -0.00006 3.03397 D15 0.87516 0.00000 0.00000 -0.00008 -0.00008 0.87507 D16 2.98315 0.00000 0.00000 -0.00001 -0.00001 2.98314 D17 0.99059 0.00000 0.00000 0.00000 0.00000 0.99059 D18 -1.16829 0.00000 0.00000 -0.00001 -0.00001 -1.16830 D19 -1.17074 0.00000 0.00000 0.00018 0.00018 -1.17056 D20 3.00700 0.00000 0.00000 0.00019 0.00019 3.00719 D21 0.92493 0.00000 0.00000 0.00018 0.00018 0.92511 D22 0.95923 0.00000 0.00000 0.00030 0.00030 0.95953 D23 -1.14621 0.00000 0.00000 0.00031 0.00031 -1.14590 D24 3.05490 0.00000 0.00000 0.00030 0.00030 3.05520 D25 3.05358 0.00000 0.00000 0.00024 0.00024 3.05383 D26 0.94814 0.00000 0.00000 0.00025 0.00025 0.94839 D27 -1.13393 0.00000 0.00000 0.00024 0.00024 -1.13369 D28 0.88992 0.00000 0.00000 -0.00006 -0.00006 0.88986 D29 -1.20779 0.00000 0.00000 -0.00006 -0.00006 -1.20786 D30 2.96034 0.00000 0.00000 -0.00006 -0.00006 2.96028 D31 -1.07661 0.00000 0.00000 0.00000 0.00000 -1.07661 D32 -3.10056 0.00000 0.00000 0.00002 0.00002 -3.10054 D33 1.08408 0.00000 0.00000 0.00002 0.00002 1.08410 D34 1.05660 0.00000 0.00000 0.00002 0.00002 1.05661 D35 -0.96735 0.00000 0.00000 0.00003 0.00003 -0.96732 D36 -3.06590 0.00000 0.00000 0.00004 0.00004 -3.06586 D37 3.06136 0.00000 0.00000 -0.00004 -0.00004 3.06131 D38 1.03741 0.00000 0.00000 -0.00003 -0.00003 1.03738 D39 -1.06114 0.00000 0.00000 -0.00002 -0.00002 -1.06116 D40 -1.25018 0.00000 0.00000 -0.00007 -0.00007 -1.25025 D41 0.91192 0.00000 0.00000 0.00016 0.00016 0.91209 D42 2.96046 0.00000 0.00000 0.00006 0.00006 2.96052 D43 0.91929 0.00000 0.00000 -0.00006 -0.00006 0.91923 D44 3.08139 0.00000 0.00000 0.00018 0.00018 3.08157 D45 -1.15325 0.00000 0.00000 0.00007 0.00007 -1.15318 D46 2.93310 0.00000 0.00000 -0.00002 -0.00002 2.93308 D47 -1.18798 0.00000 0.00000 0.00021 0.00021 -1.18777 D48 0.86056 0.00000 0.00000 0.00011 0.00011 0.86066 D49 3.12440 0.00000 0.00000 0.00004 0.00004 3.12444 D50 0.98910 0.00000 0.00000 0.00006 0.00006 0.98917 D51 -1.05627 0.00000 0.00000 0.00003 0.00003 -1.05623 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.717749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5268 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5376 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5214 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4302 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5275 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5137 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0865 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3003 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7741 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4788 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7851 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6018 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1374 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9788 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.261 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3584 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3719 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1057 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2981 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3695 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0604 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7292 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.2926 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0401 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8978 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2665 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3455 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.1008 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.304 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3887 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4051 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9614 -DE/DX = 0.0 ! ! A25 A(9,12,13) 113.5035 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1457 -DE/DX = 0.0 ! ! A27 A(9,12,21) 106.7751 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8536 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.8897 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3939 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6182 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0002 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9675 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6043 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6968 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8757 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7425 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7589 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.4838 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.1844 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.3393 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.3058 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.3948 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.8711 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.3991 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.9004 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.576 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 50.6651 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -63.5002 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 172.8051 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.9973 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 173.8374 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.1427 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.9219 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 56.7566 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.9381 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.0783 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.2885 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.9945 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 54.96 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.6732 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.0328 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.9575 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.3243 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.9696 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 50.9886 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.2015 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 169.6149 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -61.6854 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.649 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.1129 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.5386 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.425 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.6631 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 175.4029 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.4392 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.7988 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -71.63 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 52.2493 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 169.622 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 52.6714 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 176.5507 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -66.0766 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 168.0542 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -68.0665 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 49.3063 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 179.0151 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 56.6714 -DE/DX = 0.0 ! ! 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