Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496740/Gau-23993.inp" -scrdir="/scratch/9496740/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24016. 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-r031-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; ---- M031 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.98963 -1.77081 -0.19714 6 -3.00022 -0.74385 -0.57511 1 -2.95086 -0.77345 -1.66838 1 -3.94668 -0.28189 -0.27969 6 -1.82307 0.04631 0.00394 6 -0.49506 -0.64023 -0.40415 1 -0.42859 -0.64035 -1.50059 1 -0.56498 -1.68926 -0.08918 6 0.78191 -0.02146 0.18215 1 0.72523 0.00301 1.27744 1 0.92115 1.00636 -0.16923 6 2.01565 -0.82262 -0.21418 1 1.99528 -1.83961 0.18871 1 2.16368 -0.8524 -1.29739 6 -1.88456 1.51276 -0.44871 1 -1.76648 1.59693 -1.5346 1 -1.09721 2.11557 0.01832 1 -2.84992 1.94702 -0.1719 8 -1.99727 -0.03081 1.43385 1 -1.42049 0.61613 1.86103 8 3.2268 -0.24818 0.37012 8 3.60068 0.85115 -0.26659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5314 estimate D2E/DX2 ! ! R5 R(5,6) 1.5497 estimate D2E/DX2 ! ! R6 R(5,15) 1.536 estimate D2E/DX2 ! ! R7 R(5,19) 1.4425 estimate D2E/DX2 ! ! R8 R(6,7) 1.0984 estimate D2E/DX2 ! ! R9 R(6,8) 1.0975 estimate D2E/DX2 ! ! R10 R(6,9) 1.5354 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.0951 estimate D2E/DX2 ! ! R13 R(9,12) 1.5235 estimate D2E/DX2 ! ! R14 R(12,13) 1.0941 estimate D2E/DX2 ! ! R15 R(12,14) 1.0937 estimate D2E/DX2 ! ! R16 R(12,21) 1.4623 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0961 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9663 estimate D2E/DX2 ! ! R21 R(21,22) 1.3243 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6081 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1452 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2522 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6707 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9082 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.186 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3025 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.5125 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.7371 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3136 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9275 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7752 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3467 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.0546 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.699 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8703 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3225 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1837 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.321 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.1904 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.2384 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.8179 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.2587 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.8861 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.2067 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4318 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.112 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.9948 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.4994 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.1178 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1707 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7616 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8585 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.6174 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3838 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.9212 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.2898 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5823 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.6416 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.2637 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.1038 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -60.693 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.4018 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.4384 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.9376 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.9677 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.1922 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 60.9488 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -53.9834 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -175.9265 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.0813 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -177.0134 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.0435 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.385 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.4529 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -61.4902 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.2939 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.4364 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.6711 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.0533 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.2164 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.0182 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.3268 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.4034 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.3619 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -166.4436 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 76.2383 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -47.7837 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.395 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -63.1781 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 176.5522 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 179.0047 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 59.4316 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -60.8382 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.4053 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 176.0216 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 55.7518 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -63.4002 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 61.2167 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -178.7346 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 57.9696 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -177.4135 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -57.3647 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 174.3963 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -60.9868 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 59.062 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -75.6276 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 163.7521 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 47.5279 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 -2.989627 -1.770808 -0.197144 2 6 0 -3.000222 -0.743850 -0.575107 3 1 0 -2.950863 -0.773446 -1.668384 4 1 0 -3.946681 -0.281885 -0.279691 5 6 0 -1.823073 0.046311 0.003935 6 6 0 -0.495063 -0.640228 -0.404154 7 1 0 -0.428589 -0.640352 -1.500588 8 1 0 -0.564978 -1.689262 -0.089179 9 6 0 0.781914 -0.021458 0.182152 10 1 0 0.725230 0.003011 1.277436 11 1 0 0.921149 1.006358 -0.169231 12 6 0 2.015646 -0.822624 -0.214182 13 1 0 1.995282 -1.839609 0.188708 14 1 0 2.163681 -0.852399 -1.297388 15 6 0 -1.884563 1.512763 -0.448713 16 1 0 -1.766483 1.596933 -1.534596 17 1 0 -1.097209 2.115565 0.018316 18 1 0 -2.849919 1.947019 -0.171895 19 8 0 -1.997271 -0.030813 1.433847 20 1 0 -1.420493 0.616130 1.861033 21 8 0 3.226799 -0.248175 0.370117 22 8 0 3.600680 0.851146 -0.266588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094354 0.000000 3 H 1.777858 1.094791 0.000000 4 H 1.771908 1.093831 1.778132 0.000000 5 C 2.168687 1.531445 2.177283 2.167456 0.000000 6 C 2.746619 2.513122 2.765317 3.472401 1.549672 7 H 3.088011 2.735055 2.531351 3.741131 2.163257 8 H 2.428421 2.657131 3.004173 3.667822 2.145620 9 C 4.174759 3.924264 4.233627 4.758228 2.611955 10 H 4.372755 4.227140 4.774348 4.932805 2.849128 11 H 4.796624 4.313365 4.517481 5.036620 2.912461 12 C 5.094320 5.029454 5.175262 5.987156 3.941876 13 H 5.000293 5.170992 5.389791 6.160586 4.262707 14 H 5.348887 5.215301 5.128590 6.220749 4.288978 15 C 3.473657 2.520510 2.802025 2.738916 1.535953 16 H 3.824466 2.814604 2.653178 3.139746 2.185111 17 H 4.327998 3.485665 3.824575 3.735782 2.192920 18 H 3.720537 2.725059 3.106541 2.486467 2.167492 19 O 2.583115 2.355892 3.329366 2.607575 1.442547 20 H 3.520759 3.206223 4.090200 3.430854 1.983829 21 O 6.425274 6.317827 6.526477 7.202930 5.071688 22 O 7.093068 6.797875 6.893986 7.631945 5.489812 6 7 8 9 10 6 C 0.000000 7 H 1.098447 0.000000 8 H 1.097529 1.763771 0.000000 9 C 1.535351 2.163322 2.160858 0.000000 10 H 2.174998 3.076139 2.529044 1.097023 0.000000 11 H 2.184512 2.511167 3.079180 1.095108 1.771422 12 C 2.524484 2.768095 2.725125 1.523497 2.138170 13 H 2.826980 3.188587 2.579682 2.185859 2.488696 14 H 2.812793 2.608854 3.099305 2.188328 3.070926 15 C 2.562824 2.803962 3.481886 3.140370 3.474185 16 H 2.810569 2.607021 3.785753 3.472858 4.081268 17 H 2.852272 3.217017 3.843375 2.850406 3.060972 18 H 3.506157 3.784541 4.295386 4.146138 4.319886 19 O 2.450768 3.382781 2.668618 3.048064 2.727200 20 H 2.750623 3.723321 3.138481 2.841788 2.306649 21 O 3.821709 4.124949 4.082310 2.462558 2.672858 22 O 4.360990 4.470160 4.882402 2.984669 3.372174 11 12 13 14 15 11 H 0.000000 12 C 2.131929 0.000000 13 H 3.062909 1.094072 0.000000 14 H 2.504317 1.093680 1.792044 0.000000 15 C 2.864712 4.551996 5.167001 4.764716 0.000000 16 H 3.071867 4.679984 5.378706 4.636991 1.095522 17 H 2.310689 4.286826 5.023538 4.601444 1.096090 18 H 3.886619 5.598789 6.159915 5.851467 1.094129 19 O 3.487515 4.409815 4.556599 5.044618 2.437081 20 H 3.123706 4.264221 4.527123 4.997850 2.520761 21 O 2.679696 1.462289 2.020447 2.067820 5.467852 22 O 2.685788 2.305772 3.166190 2.455520 5.528001 16 17 18 19 20 16 H 0.000000 17 H 1.768740 0.000000 18 H 1.775767 1.771039 0.000000 19 O 3.393298 2.724111 2.686491 0.000000 20 H 3.551335 2.397587 2.819099 0.966279 0.000000 21 O 5.653779 4.940453 6.483761 5.335698 4.956529 22 O 5.565113 4.873406 6.543709 5.916619 5.458405 21 22 21 O 0.000000 22 O 1.324268 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 -2.989627 -1.770808 -0.197144 2 6 0 -3.000222 -0.743850 -0.575107 3 1 0 -2.950863 -0.773446 -1.668384 4 1 0 -3.946681 -0.281885 -0.279691 5 6 0 -1.823073 0.046311 0.003935 6 6 0 -0.495063 -0.640228 -0.404154 7 1 0 -0.428589 -0.640352 -1.500588 8 1 0 -0.564978 -1.689262 -0.089179 9 6 0 0.781914 -0.021458 0.182152 10 1 0 0.725230 0.003011 1.277436 11 1 0 0.921149 1.006358 -0.169231 12 6 0 2.015646 -0.822624 -0.214182 13 1 0 1.995282 -1.839609 0.188708 14 1 0 2.163681 -0.852399 -1.297388 15 6 0 -1.884563 1.512763 -0.448713 16 1 0 -1.766483 1.596933 -1.534596 17 1 0 -1.097209 2.115565 0.018316 18 1 0 -2.849919 1.947019 -0.171895 19 8 0 -1.997271 -0.030813 1.433847 20 1 0 -1.420493 0.616130 1.861033 21 8 0 3.226799 -0.248175 0.370117 22 8 0 3.600680 0.851146 -0.266588 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5308432 0.6280406 0.6100787 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 476.3382378121 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 = 476.3238604408 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-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) = -462.044222449 A.U. after 18 cycles NFock= 18 Conv=0.98D-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 -- -19.37495 -19.32662 -19.25645 -10.35839 -10.35818 Alpha occ. eigenvalues -- -10.30524 -10.29873 -10.28615 -10.27933 -1.29429 Alpha occ. eigenvalues -- -1.12759 -0.98913 -0.91418 -0.86886 -0.79938 Alpha occ. eigenvalues -- -0.78086 -0.71624 -0.66979 -0.61544 -0.60976 Alpha occ. eigenvalues -- -0.59455 -0.58092 -0.55774 -0.54210 -0.53611 Alpha occ. eigenvalues -- -0.49776 -0.49057 -0.47795 -0.47157 -0.45787 Alpha occ. eigenvalues -- -0.44507 -0.44102 -0.43474 -0.40922 -0.37605 Alpha occ. eigenvalues -- -0.37214 -0.36203 Alpha virt. eigenvalues -- 0.02762 0.03355 0.03740 0.03934 0.05033 Alpha virt. eigenvalues -- 0.05528 0.05635 0.05921 0.06245 0.07626 Alpha virt. eigenvalues -- 0.07884 0.08152 0.08928 0.10023 0.10475 Alpha virt. eigenvalues -- 0.11089 0.11289 0.11667 0.12007 0.12222 Alpha virt. eigenvalues -- 0.12781 0.12951 0.13376 0.13889 0.13922 Alpha virt. eigenvalues -- 0.14430 0.15078 0.15278 0.15777 0.16223 Alpha virt. eigenvalues -- 0.16886 0.17338 0.17869 0.18576 0.18690 Alpha virt. eigenvalues -- 0.19803 0.19954 0.20560 0.21134 0.21249 Alpha virt. eigenvalues -- 0.22051 0.22293 0.22899 0.23265 0.23443 Alpha virt. eigenvalues -- 0.24232 0.24600 0.24775 0.25337 0.25643 Alpha virt. eigenvalues -- 0.26048 0.26620 0.27292 0.28042 0.28188 Alpha virt. eigenvalues -- 0.28321 0.29379 0.29652 0.30107 0.30498 Alpha virt. eigenvalues -- 0.30995 0.31397 0.31517 0.31847 0.32914 Alpha virt. eigenvalues -- 0.33535 0.33982 0.34159 0.34587 0.35199 Alpha virt. eigenvalues -- 0.36172 0.36393 0.36521 0.36681 0.37175 Alpha virt. eigenvalues -- 0.37473 0.38252 0.38470 0.38852 0.39061 Alpha virt. eigenvalues -- 0.39848 0.40501 0.40646 0.40956 0.41644 Alpha virt. eigenvalues -- 0.41919 0.42211 0.42408 0.43191 0.43426 Alpha virt. eigenvalues -- 0.43674 0.44210 0.44534 0.45202 0.45594 Alpha virt. eigenvalues -- 0.46043 0.46303 0.47017 0.47392 0.48484 Alpha virt. eigenvalues -- 0.49184 0.49430 0.50187 0.50659 0.51064 Alpha virt. eigenvalues -- 0.51346 0.51953 0.52597 0.52932 0.53625 Alpha virt. eigenvalues -- 0.53877 0.54255 0.54878 0.55005 0.55739 Alpha virt. eigenvalues -- 0.55968 0.56648 0.57063 0.57831 0.58239 Alpha virt. eigenvalues -- 0.58924 0.59614 0.60402 0.61383 0.61647 Alpha virt. eigenvalues -- 0.62105 0.62548 0.62738 0.63762 0.63958 Alpha virt. eigenvalues -- 0.64906 0.66179 0.66538 0.67145 0.67526 Alpha virt. eigenvalues -- 0.68285 0.69267 0.69737 0.70404 0.71108 Alpha virt. eigenvalues -- 0.72262 0.72560 0.73362 0.73958 0.74610 Alpha virt. eigenvalues -- 0.74997 0.75186 0.76012 0.76584 0.77433 Alpha virt. eigenvalues -- 0.77517 0.78690 0.78996 0.79594 0.79930 Alpha virt. eigenvalues -- 0.80669 0.81302 0.81921 0.82539 0.82862 Alpha virt. eigenvalues -- 0.83435 0.84076 0.84681 0.84866 0.85166 Alpha virt. eigenvalues -- 0.86266 0.86500 0.87195 0.88196 0.88512 Alpha virt. eigenvalues -- 0.89185 0.90115 0.90264 0.90732 0.91627 Alpha virt. eigenvalues -- 0.92118 0.92961 0.93540 0.93596 0.94485 Alpha virt. eigenvalues -- 0.95314 0.95884 0.96613 0.96902 0.97093 Alpha virt. eigenvalues -- 0.97788 0.98333 0.98832 0.99514 1.00030 Alpha virt. eigenvalues -- 1.00667 1.01637 1.02577 1.02773 1.03349 Alpha virt. eigenvalues -- 1.04049 1.05077 1.05690 1.06056 1.06666 Alpha virt. eigenvalues -- 1.07144 1.07649 1.08416 1.09299 1.09457 Alpha virt. eigenvalues -- 1.09699 1.10038 1.10639 1.10996 1.12115 Alpha virt. eigenvalues -- 1.12895 1.13685 1.14647 1.15064 1.15744 Alpha virt. eigenvalues -- 1.16879 1.16968 1.18120 1.18877 1.19564 Alpha virt. eigenvalues -- 1.20070 1.20234 1.21136 1.21230 1.21744 Alpha virt. eigenvalues -- 1.22638 1.23759 1.24286 1.25133 1.26042 Alpha virt. eigenvalues -- 1.26828 1.27759 1.28248 1.29314 1.29881 Alpha virt. eigenvalues -- 1.30936 1.31772 1.32543 1.33589 1.33657 Alpha virt. eigenvalues -- 1.34836 1.35210 1.35785 1.36558 1.38236 Alpha virt. eigenvalues -- 1.38799 1.39257 1.39862 1.40800 1.41021 Alpha virt. eigenvalues -- 1.41834 1.42666 1.43409 1.44763 1.45317 Alpha virt. eigenvalues -- 1.46477 1.47214 1.47947 1.48434 1.48644 Alpha virt. eigenvalues -- 1.49349 1.50437 1.50866 1.51581 1.52019 Alpha virt. eigenvalues -- 1.52949 1.53736 1.54522 1.55176 1.55529 Alpha virt. eigenvalues -- 1.56455 1.57445 1.57748 1.57993 1.59116 Alpha virt. eigenvalues -- 1.60125 1.60934 1.61050 1.62395 1.62749 Alpha virt. eigenvalues -- 1.62957 1.63127 1.63544 1.64591 1.64777 Alpha virt. eigenvalues -- 1.65387 1.66274 1.67010 1.67371 1.68259 Alpha virt. eigenvalues -- 1.68725 1.69579 1.70174 1.70422 1.70918 Alpha virt. eigenvalues -- 1.72666 1.73040 1.73884 1.74034 1.74646 Alpha virt. eigenvalues -- 1.76712 1.76853 1.77766 1.78788 1.79486 Alpha virt. eigenvalues -- 1.80222 1.80563 1.81012 1.81247 1.82294 Alpha virt. eigenvalues -- 1.83313 1.84432 1.85722 1.86165 1.87083 Alpha virt. eigenvalues -- 1.88044 1.89020 1.89432 1.90345 1.91178 Alpha virt. eigenvalues -- 1.91591 1.93475 1.93722 1.94643 1.95711 Alpha virt. eigenvalues -- 1.96281 1.97076 1.98267 1.98556 1.99497 Alpha virt. eigenvalues -- 2.01453 2.02014 2.02916 2.03222 2.04044 Alpha virt. eigenvalues -- 2.04542 2.05262 2.06425 2.07427 2.09301 Alpha virt. eigenvalues -- 2.09347 2.10125 2.10839 2.11334 2.12916 Alpha virt. eigenvalues -- 2.14111 2.14325 2.15650 2.16893 2.17723 Alpha virt. eigenvalues -- 2.18422 2.18689 2.19867 2.20419 2.20493 Alpha virt. eigenvalues -- 2.22430 2.23037 2.23414 2.25232 2.26558 Alpha virt. eigenvalues -- 2.27389 2.28179 2.31077 2.31479 2.33451 Alpha virt. eigenvalues -- 2.33746 2.34047 2.35892 2.36499 2.36999 Alpha virt. eigenvalues -- 2.38366 2.40348 2.41271 2.42487 2.44501 Alpha virt. eigenvalues -- 2.44888 2.47144 2.48871 2.49386 2.50304 Alpha virt. eigenvalues -- 2.51993 2.55122 2.56424 2.59010 2.60174 Alpha virt. eigenvalues -- 2.63330 2.63991 2.64938 2.66760 2.69382 Alpha virt. eigenvalues -- 2.70509 2.71781 2.71992 2.74323 2.75867 Alpha virt. eigenvalues -- 2.78473 2.80339 2.83199 2.87639 2.87743 Alpha virt. eigenvalues -- 2.88891 2.90466 2.91540 2.93944 2.96102 Alpha virt. eigenvalues -- 2.98463 2.99800 3.01391 3.03221 3.03774 Alpha virt. eigenvalues -- 3.04848 3.08463 3.10992 3.13106 3.16131 Alpha virt. eigenvalues -- 3.19262 3.22265 3.24720 3.27025 3.27186 Alpha virt. eigenvalues -- 3.28080 3.29425 3.31768 3.32171 3.33498 Alpha virt. eigenvalues -- 3.35396 3.35463 3.37145 3.38483 3.39111 Alpha virt. eigenvalues -- 3.41861 3.43021 3.44057 3.44556 3.47368 Alpha virt. eigenvalues -- 3.48597 3.48777 3.50251 3.51868 3.53056 Alpha virt. eigenvalues -- 3.53492 3.54262 3.55733 3.55977 3.56436 Alpha virt. eigenvalues -- 3.57524 3.58101 3.59244 3.61255 3.61689 Alpha virt. eigenvalues -- 3.62703 3.64356 3.65684 3.65705 3.68356 Alpha virt. eigenvalues -- 3.69500 3.70839 3.71200 3.72571 3.72950 Alpha virt. eigenvalues -- 3.73758 3.74789 3.75643 3.76084 3.76862 Alpha virt. eigenvalues -- 3.77989 3.80154 3.80939 3.80973 3.82405 Alpha virt. eigenvalues -- 3.84372 3.84851 3.84954 3.87146 3.88786 Alpha virt. eigenvalues -- 3.89319 3.91273 3.91851 3.92261 3.93800 Alpha virt. eigenvalues -- 3.95835 3.97552 3.97911 3.99250 4.01399 Alpha virt. eigenvalues -- 4.01685 4.03277 4.04352 4.04902 4.06431 Alpha virt. eigenvalues -- 4.07556 4.09059 4.09669 4.11179 4.12300 Alpha virt. eigenvalues -- 4.13130 4.14537 4.15162 4.17476 4.18082 Alpha virt. eigenvalues -- 4.18453 4.22638 4.23258 4.24692 4.25292 Alpha virt. eigenvalues -- 4.26383 4.28095 4.28735 4.30290 4.30805 Alpha virt. eigenvalues -- 4.33093 4.33572 4.35237 4.36707 4.37773 Alpha virt. eigenvalues -- 4.39797 4.40923 4.42595 4.43309 4.44545 Alpha virt. eigenvalues -- 4.47340 4.47989 4.49030 4.49866 4.50873 Alpha virt. eigenvalues -- 4.53399 4.54353 4.54798 4.55110 4.56419 Alpha virt. eigenvalues -- 4.57261 4.58380 4.62210 4.62621 4.63484 Alpha virt. eigenvalues -- 4.65260 4.67229 4.68560 4.70187 4.71063 Alpha virt. eigenvalues -- 4.72549 4.73748 4.74733 4.76002 4.77588 Alpha virt. eigenvalues -- 4.78904 4.81208 4.83061 4.86123 4.86947 Alpha virt. eigenvalues -- 4.88090 4.89080 4.89682 4.92438 4.93939 Alpha virt. eigenvalues -- 4.94069 4.95741 4.97337 5.00494 5.02655 Alpha virt. eigenvalues -- 5.03254 5.04687 5.05222 5.06857 5.07624 Alpha virt. eigenvalues -- 5.07796 5.10152 5.11273 5.12738 5.14225 Alpha virt. eigenvalues -- 5.15869 5.16553 5.17429 5.18208 5.19904 Alpha virt. eigenvalues -- 5.22290 5.23194 5.24305 5.26519 5.27824 Alpha virt. eigenvalues -- 5.29150 5.31602 5.32135 5.34420 5.36668 Alpha virt. eigenvalues -- 5.37975 5.38701 5.39357 5.41325 5.42619 Alpha virt. eigenvalues -- 5.44445 5.46920 5.48534 5.49933 5.52526 Alpha virt. eigenvalues -- 5.55217 5.55939 5.56857 5.58646 5.62015 Alpha virt. eigenvalues -- 5.64787 5.65813 5.66307 5.72464 5.74898 Alpha virt. eigenvalues -- 5.78534 5.81959 5.82355 5.86146 5.86847 Alpha virt. eigenvalues -- 5.88018 5.89224 5.91727 5.93064 5.93878 Alpha virt. eigenvalues -- 5.96034 5.98719 6.02560 6.03505 6.06575 Alpha virt. eigenvalues -- 6.08169 6.13738 6.16636 6.19381 6.20599 Alpha virt. eigenvalues -- 6.24595 6.31352 6.36843 6.42457 6.44436 Alpha virt. eigenvalues -- 6.46870 6.48691 6.55577 6.57025 6.58830 Alpha virt. eigenvalues -- 6.60493 6.62153 6.62525 6.65729 6.67103 Alpha virt. eigenvalues -- 6.69416 6.73342 6.74882 6.76296 6.77752 Alpha virt. eigenvalues -- 6.80267 6.85783 6.89119 6.93543 7.03896 Alpha virt. eigenvalues -- 7.05279 7.06025 7.12381 7.14903 7.18100 Alpha virt. eigenvalues -- 7.20092 7.23638 7.29746 7.37533 7.40656 Alpha virt. eigenvalues -- 7.52656 7.64659 7.73282 7.86725 7.94203 Alpha virt. eigenvalues -- 8.22487 8.30953 13.04202 14.49833 16.45503 Alpha virt. eigenvalues -- 17.06133 17.36048 17.48542 17.90932 18.19639 Alpha virt. eigenvalues -- 19.18972 Beta occ. eigenvalues -- -19.36625 -19.30960 -19.25645 -10.35873 -10.35817 Beta occ. eigenvalues -- -10.30497 -10.29874 -10.28615 -10.27932 -1.26579 Beta occ. eigenvalues -- -1.12759 -0.95932 -0.90992 -0.86311 -0.79933 Beta occ. eigenvalues -- -0.77432 -0.71155 -0.66933 -0.60649 -0.60185 Beta occ. eigenvalues -- -0.58050 -0.55973 -0.55018 -0.53710 -0.52245 Beta occ. eigenvalues -- -0.49425 -0.47999 -0.47294 -0.45897 -0.45719 Beta occ. eigenvalues -- -0.44212 -0.43590 -0.43032 -0.40774 -0.36766 Beta occ. eigenvalues -- -0.35304 Beta virt. eigenvalues -- -0.03732 0.02777 0.03387 0.03736 0.03970 Beta virt. eigenvalues -- 0.05038 0.05585 0.05653 0.05953 0.06274 Beta virt. eigenvalues -- 0.07699 0.07892 0.08215 0.08963 0.10033 Beta virt. eigenvalues -- 0.10538 0.11094 0.11286 0.11702 0.12041 Beta virt. eigenvalues -- 0.12234 0.12865 0.13047 0.13492 0.13908 Beta virt. eigenvalues -- 0.13962 0.14481 0.15192 0.15416 0.15859 Beta virt. eigenvalues -- 0.16250 0.16942 0.17390 0.17927 0.18671 Beta virt. eigenvalues -- 0.18791 0.19826 0.20067 0.20577 0.21209 Beta virt. eigenvalues -- 0.21350 0.22146 0.22661 0.22923 0.23280 Beta virt. eigenvalues -- 0.23665 0.24398 0.24701 0.24876 0.25454 Beta virt. eigenvalues -- 0.25804 0.26225 0.26741 0.27430 0.28155 Beta virt. eigenvalues -- 0.28270 0.28335 0.29533 0.29659 0.30157 Beta virt. eigenvalues -- 0.30532 0.31010 0.31414 0.31532 0.31936 Beta virt. eigenvalues -- 0.33041 0.33558 0.34019 0.34170 0.34650 Beta virt. eigenvalues -- 0.35202 0.36207 0.36424 0.36533 0.36703 Beta virt. eigenvalues -- 0.37200 0.37487 0.38271 0.38484 0.38882 Beta virt. eigenvalues -- 0.39076 0.39871 0.40506 0.40648 0.40979 Beta virt. eigenvalues -- 0.41674 0.41936 0.42217 0.42442 0.43186 Beta virt. eigenvalues -- 0.43437 0.43730 0.44265 0.44553 0.45222 Beta virt. eigenvalues -- 0.45626 0.46066 0.46380 0.47064 0.47432 Beta virt. eigenvalues -- 0.48507 0.49210 0.49440 0.50202 0.50672 Beta virt. eigenvalues -- 0.51069 0.51371 0.51961 0.52627 0.52947 Beta virt. eigenvalues -- 0.53664 0.53920 0.54275 0.54905 0.55029 Beta virt. eigenvalues -- 0.55761 0.55997 0.56703 0.57084 0.57890 Beta virt. eigenvalues -- 0.58262 0.58954 0.59641 0.60421 0.61397 Beta virt. eigenvalues -- 0.61691 0.62170 0.62594 0.62800 0.63828 Beta virt. eigenvalues -- 0.64001 0.64939 0.66257 0.66554 0.67174 Beta virt. eigenvalues -- 0.67576 0.68345 0.69342 0.69767 0.70436 Beta virt. eigenvalues -- 0.71160 0.72292 0.72621 0.73449 0.73980 Beta virt. eigenvalues -- 0.74630 0.75047 0.75391 0.76208 0.76628 Beta virt. eigenvalues -- 0.77543 0.77590 0.78801 0.79125 0.79652 Beta virt. eigenvalues -- 0.80055 0.80933 0.81490 0.81949 0.82609 Beta virt. eigenvalues -- 0.82927 0.83507 0.84175 0.84758 0.84995 Beta virt. eigenvalues -- 0.85293 0.86301 0.86555 0.87254 0.88282 Beta virt. eigenvalues -- 0.88742 0.89241 0.90193 0.90357 0.90806 Beta virt. eigenvalues -- 0.91709 0.92147 0.93104 0.93630 0.93744 Beta virt. eigenvalues -- 0.94567 0.95360 0.95939 0.96663 0.96970 Beta virt. eigenvalues -- 0.97131 0.97841 0.98374 0.98873 0.99554 Beta virt. eigenvalues -- 1.00046 1.00735 1.01723 1.02663 1.02826 Beta virt. eigenvalues -- 1.03447 1.04214 1.05135 1.05854 1.06126 Beta virt. eigenvalues -- 1.06700 1.07393 1.07690 1.08523 1.09362 Beta virt. eigenvalues -- 1.09549 1.09719 1.10058 1.10668 1.11032 Beta virt. eigenvalues -- 1.12218 1.12952 1.13732 1.14668 1.15112 Beta virt. eigenvalues -- 1.15785 1.16904 1.17010 1.18170 1.18922 Beta virt. eigenvalues -- 1.19594 1.20098 1.20341 1.21197 1.21295 Beta virt. eigenvalues -- 1.21864 1.22691 1.23787 1.24427 1.25179 Beta virt. eigenvalues -- 1.26064 1.26931 1.27786 1.28276 1.29396 Beta virt. eigenvalues -- 1.29917 1.30982 1.31798 1.32601 1.33640 Beta virt. eigenvalues -- 1.33698 1.34900 1.35246 1.36061 1.36589 Beta virt. eigenvalues -- 1.38278 1.38826 1.39276 1.39903 1.40856 Beta virt. eigenvalues -- 1.41130 1.41965 1.42701 1.43448 1.44864 Beta virt. eigenvalues -- 1.45360 1.46580 1.47256 1.47988 1.48471 Beta virt. eigenvalues -- 1.48694 1.49434 1.50459 1.51005 1.51620 Beta virt. eigenvalues -- 1.52096 1.52988 1.53806 1.54553 1.55229 Beta virt. eigenvalues -- 1.55551 1.56482 1.57491 1.57835 1.58059 Beta virt. eigenvalues -- 1.59198 1.60206 1.60967 1.61100 1.62431 Beta virt. eigenvalues -- 1.62779 1.63001 1.63185 1.63610 1.64628 Beta virt. eigenvalues -- 1.64832 1.65427 1.66311 1.67040 1.67479 Beta virt. eigenvalues -- 1.68288 1.68760 1.69602 1.70235 1.70533 Beta virt. eigenvalues -- 1.70980 1.72714 1.73094 1.73915 1.74147 Beta virt. eigenvalues -- 1.74685 1.76758 1.76886 1.77786 1.78889 Beta virt. eigenvalues -- 1.79528 1.80347 1.80654 1.81076 1.81398 Beta virt. eigenvalues -- 1.82408 1.83361 1.84525 1.85794 1.86253 Beta virt. eigenvalues -- 1.87220 1.88108 1.89069 1.89584 1.90473 Beta virt. eigenvalues -- 1.91265 1.91665 1.93524 1.93748 1.94802 Beta virt. eigenvalues -- 1.95979 1.96438 1.97262 1.98434 1.98729 Beta virt. eigenvalues -- 1.99605 2.01613 2.02118 2.03056 2.03310 Beta virt. eigenvalues -- 2.04181 2.04716 2.05667 2.06592 2.07573 Beta virt. eigenvalues -- 2.09553 2.09728 2.10658 2.11464 2.11647 Beta virt. eigenvalues -- 2.13428 2.14381 2.14611 2.16052 2.17364 Beta virt. eigenvalues -- 2.17959 2.18614 2.19018 2.20055 2.20617 Beta virt. eigenvalues -- 2.20709 2.22817 2.23382 2.24193 2.25429 Beta virt. eigenvalues -- 2.26859 2.27554 2.28658 2.31327 2.31657 Beta virt. eigenvalues -- 2.33706 2.33940 2.34206 2.36360 2.36595 Beta virt. eigenvalues -- 2.37241 2.38546 2.40566 2.41608 2.42751 Beta virt. eigenvalues -- 2.44641 2.45072 2.47525 2.49001 2.49804 Beta virt. eigenvalues -- 2.50569 2.52168 2.55220 2.56736 2.59298 Beta virt. eigenvalues -- 2.60368 2.63404 2.64048 2.65099 2.67156 Beta virt. eigenvalues -- 2.69530 2.70881 2.71936 2.72037 2.74578 Beta virt. eigenvalues -- 2.76060 2.78799 2.80632 2.83343 2.87703 Beta virt. eigenvalues -- 2.87950 2.89311 2.90508 2.91837 2.94611 Beta virt. eigenvalues -- 2.96631 2.98686 2.99956 3.01553 3.03386 Beta virt. eigenvalues -- 3.04075 3.04865 3.08543 3.11070 3.14014 Beta virt. eigenvalues -- 3.16328 3.19321 3.22395 3.25463 3.27066 Beta virt. eigenvalues -- 3.27346 3.28409 3.29522 3.32013 3.32657 Beta virt. eigenvalues -- 3.33617 3.35427 3.35601 3.37219 3.38543 Beta virt. eigenvalues -- 3.39142 3.41908 3.43175 3.44198 3.44577 Beta virt. eigenvalues -- 3.47505 3.48646 3.48868 3.50288 3.51914 Beta virt. eigenvalues -- 3.53137 3.53592 3.54296 3.55755 3.56022 Beta virt. eigenvalues -- 3.56448 3.57567 3.58119 3.59270 3.61271 Beta virt. eigenvalues -- 3.61740 3.62728 3.64385 3.65710 3.65732 Beta virt. eigenvalues -- 3.68375 3.69544 3.70857 3.71261 3.72586 Beta virt. eigenvalues -- 3.72987 3.73806 3.74848 3.75717 3.76095 Beta virt. eigenvalues -- 3.76883 3.78038 3.80162 3.80955 3.81054 Beta virt. eigenvalues -- 3.82453 3.84402 3.84945 3.84977 3.87189 Beta virt. eigenvalues -- 3.88831 3.89375 3.91323 3.91886 3.92297 Beta virt. eigenvalues -- 3.93819 3.95912 3.97619 3.97941 3.99342 Beta virt. eigenvalues -- 4.01441 4.01798 4.03317 4.04638 4.04954 Beta virt. eigenvalues -- 4.06456 4.07660 4.09109 4.09802 4.11251 Beta virt. eigenvalues -- 4.12352 4.13238 4.14613 4.15364 4.17565 Beta virt. eigenvalues -- 4.18138 4.18546 4.22919 4.23518 4.24723 Beta virt. eigenvalues -- 4.25378 4.26700 4.28475 4.28886 4.30790 Beta virt. eigenvalues -- 4.31388 4.33513 4.34329 4.35779 4.37723 Beta virt. eigenvalues -- 4.37858 4.39904 4.41155 4.42716 4.43358 Beta virt. eigenvalues -- 4.44715 4.47506 4.48247 4.49151 4.50065 Beta virt. eigenvalues -- 4.51121 4.53617 4.54534 4.54853 4.55263 Beta virt. eigenvalues -- 4.56758 4.57359 4.58441 4.62273 4.62673 Beta virt. eigenvalues -- 4.63582 4.65432 4.68039 4.68982 4.70272 Beta virt. eigenvalues -- 4.71157 4.72838 4.73824 4.74983 4.76046 Beta virt. eigenvalues -- 4.77667 4.79002 4.81410 4.83191 4.86179 Beta virt. eigenvalues -- 4.87035 4.88131 4.89151 4.89715 4.92504 Beta virt. eigenvalues -- 4.93981 4.94093 4.95819 4.97421 5.00516 Beta virt. eigenvalues -- 5.02801 5.03295 5.04729 5.05333 5.06949 Beta virt. eigenvalues -- 5.07672 5.07850 5.10193 5.11350 5.12781 Beta virt. eigenvalues -- 5.14267 5.15942 5.16570 5.17441 5.18234 Beta virt. eigenvalues -- 5.19957 5.22309 5.23251 5.24345 5.26539 Beta virt. eigenvalues -- 5.27858 5.29169 5.31649 5.32149 5.34435 Beta virt. eigenvalues -- 5.36698 5.37999 5.38733 5.39380 5.41373 Beta virt. eigenvalues -- 5.42655 5.44497 5.46965 5.48602 5.49950 Beta virt. eigenvalues -- 5.52655 5.55227 5.56241 5.56909 5.58689 Beta virt. eigenvalues -- 5.62076 5.64952 5.66090 5.66345 5.72646 Beta virt. eigenvalues -- 5.74951 5.78597 5.81976 5.82669 5.86176 Beta virt. eigenvalues -- 5.88048 5.88420 5.90225 5.92116 5.93241 Beta virt. eigenvalues -- 5.94157 5.96312 5.98820 6.02908 6.03990 Beta virt. eigenvalues -- 6.06710 6.08424 6.14094 6.18087 6.22340 Beta virt. eigenvalues -- 6.23314 6.28001 6.31904 6.37108 6.44333 Beta virt. eigenvalues -- 6.46306 6.47488 6.49904 6.56955 6.57685 Beta virt. eigenvalues -- 6.59715 6.60689 6.62473 6.63534 6.66964 Beta virt. eigenvalues -- 6.67803 6.69540 6.74880 6.77747 6.79448 Beta virt. eigenvalues -- 6.80387 6.81953 6.87325 6.93017 6.96192 Beta virt. eigenvalues -- 7.03990 7.05359 7.10236 7.14092 7.15020 Beta virt. eigenvalues -- 7.19211 7.23001 7.23685 7.31178 7.37591 Beta virt. eigenvalues -- 7.43733 7.52683 7.64662 7.74278 7.87999 Beta virt. eigenvalues -- 7.94204 8.23482 8.30958 13.07195 14.51233 Beta virt. eigenvalues -- 16.45506 17.06130 17.36065 17.48542 17.90936 Beta virt. eigenvalues -- 18.19644 19.18974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.394993 0.474665 0.014729 -0.006250 -0.050175 -0.049190 2 C 0.474665 6.980215 0.437996 0.420980 -0.637456 0.023749 3 H 0.014729 0.437996 0.365319 -0.008821 -0.097205 0.012166 4 H -0.006250 0.420980 -0.008821 0.393518 -0.020557 0.001509 5 C -0.050175 -0.637456 -0.097205 -0.020557 5.984085 -0.369432 6 C -0.049190 0.023749 0.012166 0.001509 -0.369432 6.403497 7 H -0.004441 0.002251 -0.005962 0.003875 -0.019392 0.326813 8 H -0.033103 -0.133846 -0.009230 -0.006200 -0.066075 0.439838 9 C 0.007932 0.000530 0.002186 0.001084 0.031262 -0.022903 10 H 0.001317 0.013336 0.001509 -0.000505 -0.055243 0.011436 11 H 0.000260 -0.004246 0.000657 -0.000280 -0.006584 -0.010637 12 C -0.002107 -0.017699 0.000743 -0.000320 -0.050253 -0.013474 13 H 0.000376 0.000552 -0.000011 0.000046 -0.002282 -0.022838 14 H -0.000320 -0.001047 0.000155 -0.000066 0.011360 0.002919 15 C 0.004471 -0.069995 -0.012030 -0.023065 -0.126002 -0.106914 16 H -0.002674 -0.034490 -0.001700 -0.000737 0.021815 -0.010878 17 H 0.001428 0.011488 -0.000436 -0.000788 -0.055354 -0.055107 18 H -0.001077 -0.020218 -0.001523 -0.010069 -0.084441 0.015118 19 O 0.015512 0.007446 0.006313 0.001033 -0.683107 0.285823 20 H -0.005535 -0.053194 -0.002494 -0.000868 0.087932 -0.037230 21 O 0.000014 0.001027 -0.000009 0.000066 -0.009072 -0.000771 22 O 0.000123 0.000562 -0.000067 0.000034 0.003791 -0.015462 7 8 9 10 11 12 1 H -0.004441 -0.033103 0.007932 0.001317 0.000260 -0.002107 2 C 0.002251 -0.133846 0.000530 0.013336 -0.004246 -0.017699 3 H -0.005962 -0.009230 0.002186 0.001509 0.000657 0.000743 4 H 0.003875 -0.006200 0.001084 -0.000505 -0.000280 -0.000320 5 C -0.019392 -0.066075 0.031262 -0.055243 -0.006584 -0.050253 6 C 0.326813 0.439838 -0.022903 0.011436 -0.010637 -0.013474 7 H 0.672592 -0.061258 -0.101060 0.037199 -0.029768 -0.060746 8 H -0.061258 0.625938 -0.131508 -0.030528 0.004942 0.019992 9 C -0.101060 -0.131508 5.922542 0.301018 0.363377 -0.161246 10 H 0.037199 -0.030528 0.301018 0.642356 -0.003732 -0.049224 11 H -0.029768 0.004942 0.363377 -0.003732 0.543606 -0.038451 12 C -0.060746 0.019992 -0.161246 -0.049224 -0.038451 6.064789 13 H -0.004452 -0.021690 0.026310 -0.007259 0.010759 0.344891 14 H -0.004145 -0.000055 -0.015657 0.003384 -0.023986 0.343285 15 C -0.029195 0.032322 -0.023618 -0.019759 -0.006217 -0.001293 16 H -0.014978 0.008403 0.003051 -0.002295 0.000304 0.002944 17 H 0.000582 -0.000841 0.007419 -0.000825 -0.014817 -0.000768 18 H 0.001363 0.003320 0.002264 -0.000773 0.002304 -0.000092 19 O 0.004791 -0.016153 -0.004698 0.021186 0.004915 0.008002 20 H -0.008073 0.018150 0.012746 -0.034594 -0.001797 0.000089 21 O 0.000968 0.004335 0.090134 -0.030921 0.000389 -0.079037 22 O 0.000753 -0.004299 0.026269 -0.020159 -0.026522 -0.047331 13 14 15 16 17 18 1 H 0.000376 -0.000320 0.004471 -0.002674 0.001428 -0.001077 2 C 0.000552 -0.001047 -0.069995 -0.034490 0.011488 -0.020218 3 H -0.000011 0.000155 -0.012030 -0.001700 -0.000436 -0.001523 4 H 0.000046 -0.000066 -0.023065 -0.000737 -0.000788 -0.010069 5 C -0.002282 0.011360 -0.126002 0.021815 -0.055354 -0.084441 6 C -0.022838 0.002919 -0.106914 -0.010878 -0.055107 0.015118 7 H -0.004452 -0.004145 -0.029195 -0.014978 0.000582 0.001363 8 H -0.021690 -0.000055 0.032322 0.008403 -0.000841 0.003320 9 C 0.026310 -0.015657 -0.023618 0.003051 0.007419 0.002264 10 H -0.007259 0.003384 -0.019759 -0.002295 -0.000825 -0.000773 11 H 0.010759 -0.023986 -0.006217 0.000304 -0.014817 0.002304 12 C 0.344891 0.343285 -0.001293 0.002944 -0.000768 -0.000092 13 H 0.453617 -0.048517 0.000656 -0.000058 -0.000025 -0.000012 14 H -0.048517 0.448861 0.001909 0.000358 -0.000289 0.000031 15 C 0.000656 0.001909 6.397423 0.391437 0.394036 0.472901 16 H -0.000058 0.000358 0.391437 0.360385 0.004172 -0.009501 17 H -0.000025 -0.000289 0.394036 0.004172 0.374183 -0.006887 18 H -0.000012 0.000031 0.472901 -0.009501 -0.006887 0.433331 19 O 0.000861 -0.000002 0.043201 -0.000672 0.004016 -0.002591 20 H -0.000936 0.000291 0.023619 -0.001913 0.017633 0.002385 21 O 0.039772 -0.063010 -0.001197 0.000021 0.000682 -0.000129 22 O 0.004234 0.026712 0.000424 0.000200 0.000582 0.000098 19 20 21 22 1 H 0.015512 -0.005535 0.000014 0.000123 2 C 0.007446 -0.053194 0.001027 0.000562 3 H 0.006313 -0.002494 -0.000009 -0.000067 4 H 0.001033 -0.000868 0.000066 0.000034 5 C -0.683107 0.087932 -0.009072 0.003791 6 C 0.285823 -0.037230 -0.000771 -0.015462 7 H 0.004791 -0.008073 0.000968 0.000753 8 H -0.016153 0.018150 0.004335 -0.004299 9 C -0.004698 0.012746 0.090134 0.026269 10 H 0.021186 -0.034594 -0.030921 -0.020159 11 H 0.004915 -0.001797 0.000389 -0.026522 12 C 0.008002 0.000089 -0.079037 -0.047331 13 H 0.000861 -0.000936 0.039772 0.004234 14 H -0.000002 0.000291 -0.063010 0.026712 15 C 0.043201 0.023619 -0.001197 0.000424 16 H -0.000672 -0.001913 0.000021 0.000200 17 H 0.004016 0.017633 0.000682 0.000582 18 H -0.002591 0.002385 -0.000129 0.000098 19 O 9.089830 0.111165 0.000063 -0.000103 20 H 0.111165 0.719467 -0.000313 0.000441 21 O 0.000063 -0.000313 8.506064 -0.235219 22 O -0.000103 0.000441 -0.235219 8.612111 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000491 0.000372 0.000137 -0.000350 -0.001611 0.000860 2 C 0.000372 0.001609 0.000832 -0.000830 -0.002856 -0.001420 3 H 0.000137 0.000832 0.000025 -0.000091 -0.001078 0.000847 4 H -0.000350 -0.000830 -0.000091 0.000635 0.001377 -0.000564 5 C -0.001611 -0.002856 -0.001078 0.001377 0.002677 0.000302 6 C 0.000860 -0.001420 0.000847 -0.000564 0.000302 0.010583 7 H -0.001233 -0.004286 -0.000305 0.000753 0.003368 -0.014993 8 H 0.001535 0.003011 0.000017 -0.000677 0.003336 0.005249 9 C -0.000445 0.002462 -0.000300 0.000233 0.003847 0.001688 10 H -0.000400 -0.001660 -0.000117 0.000126 -0.005446 -0.012673 11 H -0.000093 -0.000796 -0.000027 0.000043 -0.001317 0.000663 12 C 0.000124 -0.000105 0.000059 -0.000077 0.002186 0.006933 13 H -0.000068 -0.000276 -0.000013 -0.000005 -0.000726 -0.002502 14 H 0.000040 0.000298 0.000010 0.000002 -0.000142 -0.000948 15 C 0.000150 0.000737 -0.000024 -0.000122 -0.003394 0.002141 16 H 0.000054 0.000530 -0.000084 -0.000074 0.000223 0.001371 17 H 0.000022 0.000475 -0.000029 -0.000098 0.000785 0.001552 18 H 0.000102 0.000428 0.000107 -0.000051 -0.001423 0.000012 19 O 0.000189 0.000594 0.000013 -0.000129 -0.000810 0.001229 20 H 0.000127 0.000862 0.000013 -0.000151 -0.000101 0.001561 21 O 0.000004 -0.000062 -0.000002 -0.000008 -0.000213 -0.001077 22 O 0.000007 0.000085 0.000016 -0.000004 0.000751 0.000098 7 8 9 10 11 12 1 H -0.001233 0.001535 -0.000445 -0.000400 -0.000093 0.000124 2 C -0.004286 0.003011 0.002462 -0.001660 -0.000796 -0.000105 3 H -0.000305 0.000017 -0.000300 -0.000117 -0.000027 0.000059 4 H 0.000753 -0.000677 0.000233 0.000126 0.000043 -0.000077 5 C 0.003368 0.003336 0.003847 -0.005446 -0.001317 0.002186 6 C -0.014993 0.005249 0.001688 -0.012673 0.000663 0.006933 7 H 0.012813 -0.008307 -0.002844 0.003581 0.004484 0.011253 8 H -0.008307 0.014887 -0.006547 -0.004855 -0.002621 -0.006870 9 C -0.002844 -0.006547 0.073284 -0.039458 -0.010902 0.006256 10 H 0.003581 -0.004855 -0.039458 0.031569 0.009019 0.018065 11 H 0.004484 -0.002621 -0.010902 0.009019 0.006705 -0.003558 12 C 0.011253 -0.006870 0.006256 0.018065 -0.003558 -0.070370 13 H 0.001184 -0.002452 -0.009267 0.003248 0.001693 0.013311 14 H -0.003827 0.003010 0.004626 -0.007037 -0.001663 0.011967 15 C -0.000966 0.000820 -0.000420 -0.001032 -0.000805 0.000353 16 H -0.000316 0.000148 -0.000928 0.000012 -0.000193 -0.000360 17 H 0.001075 -0.000306 -0.003829 0.001304 0.000123 -0.000560 18 H -0.000338 0.000085 0.000412 -0.000246 0.000122 0.000133 19 O -0.000022 -0.000315 -0.000882 -0.000190 0.000235 0.000004 20 H -0.000181 0.000179 -0.000876 -0.000846 -0.000353 -0.000616 21 O 0.000286 -0.000587 -0.012568 0.023511 -0.000067 -0.017321 22 O -0.000123 0.000329 0.007719 -0.009495 -0.000156 0.015647 13 14 15 16 17 18 1 H -0.000068 0.000040 0.000150 0.000054 0.000022 0.000102 2 C -0.000276 0.000298 0.000737 0.000530 0.000475 0.000428 3 H -0.000013 0.000010 -0.000024 -0.000084 -0.000029 0.000107 4 H -0.000005 0.000002 -0.000122 -0.000074 -0.000098 -0.000051 5 C -0.000726 -0.000142 -0.003394 0.000223 0.000785 -0.001423 6 C -0.002502 -0.000948 0.002141 0.001371 0.001552 0.000012 7 H 0.001184 -0.003827 -0.000966 -0.000316 0.001075 -0.000338 8 H -0.002452 0.003010 0.000820 0.000148 -0.000306 0.000085 9 C -0.009267 0.004626 -0.000420 -0.000928 -0.003829 0.000412 10 H 0.003248 -0.007037 -0.001032 0.000012 0.001304 -0.000246 11 H 0.001693 -0.001663 -0.000805 -0.000193 0.000123 0.000122 12 C 0.013311 0.011967 0.000353 -0.000360 -0.000560 0.000133 13 H 0.004570 -0.002077 0.000085 -0.000003 0.000011 0.000002 14 H -0.002077 -0.002566 -0.000175 0.000097 0.000080 -0.000030 15 C 0.000085 -0.000175 0.001575 0.000644 -0.000229 -0.000003 16 H -0.000003 0.000097 0.000644 -0.000646 -0.000723 0.000524 17 H 0.000011 0.000080 -0.000229 -0.000723 0.000489 0.000298 18 H 0.000002 -0.000030 -0.000003 0.000524 0.000298 -0.000906 19 O 0.000010 -0.000039 0.000281 -0.000168 -0.000313 0.000492 20 H 0.000035 0.000071 0.000424 -0.000109 -0.000260 0.000303 21 O -0.005060 0.004164 0.000003 -0.000066 -0.000134 0.000029 22 O 0.002483 -0.010068 -0.000065 -0.000036 -0.000089 -0.000006 19 20 21 22 1 H 0.000189 0.000127 0.000004 0.000007 2 C 0.000594 0.000862 -0.000062 0.000085 3 H 0.000013 0.000013 -0.000002 0.000016 4 H -0.000129 -0.000151 -0.000008 -0.000004 5 C -0.000810 -0.000101 -0.000213 0.000751 6 C 0.001229 0.001561 -0.001077 0.000098 7 H -0.000022 -0.000181 0.000286 -0.000123 8 H -0.000315 0.000179 -0.000587 0.000329 9 C -0.000882 -0.000876 -0.012568 0.007719 10 H -0.000190 -0.000846 0.023511 -0.009495 11 H 0.000235 -0.000353 -0.000067 -0.000156 12 C 0.000004 -0.000616 -0.017321 0.015647 13 H 0.000010 0.000035 -0.005060 0.002483 14 H -0.000039 0.000071 0.004164 -0.010068 15 C 0.000281 0.000424 0.000003 -0.000065 16 H -0.000168 -0.000109 -0.000066 -0.000036 17 H -0.000313 -0.000260 -0.000134 -0.000089 18 H 0.000492 0.000303 0.000029 -0.000006 19 O 0.000050 -0.000169 0.000030 -0.000022 20 H -0.000169 0.000138 -0.000291 0.000104 21 O 0.000030 -0.000291 0.439656 -0.146346 22 O -0.000022 0.000104 -0.146346 0.849844 Mulliken charges and spin densities: 1 2 1 H 0.239050 0.000012 2 C -1.402606 0.000005 3 H 0.297715 0.000007 4 H 0.256380 -0.000063 5 C 2.192389 -0.000266 6 C -0.808033 0.000913 7 H 0.292283 0.001058 8 H 0.357546 -0.000928 9 C -0.337435 0.011263 10 H 0.223075 0.006982 11 H 0.235524 0.000538 12 C -0.262694 -0.013542 13 H 0.226005 0.004183 14 H 0.317829 -0.004207 15 C -1.343113 -0.000024 16 H 0.286806 -0.000104 17 H 0.319916 -0.000357 18 H 0.204197 0.000046 19 O -0.896832 0.000066 20 H 0.153028 -0.000136 21 O -0.223857 0.283880 22 O -0.327172 0.710674 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.609461 -0.000039 5 C 2.192389 -0.000266 6 C -0.158204 0.001043 9 C 0.121164 0.018784 12 C 0.281140 -0.013566 15 C -0.532194 -0.000439 19 O -0.743804 -0.000070 21 O -0.223857 0.283880 22 O -0.327172 0.710674 Electronic spatial extent (au): = 1893.3257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6934 Y= -0.6171 Z= -1.2129 Tot= 2.1724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.1459 YY= -54.5367 ZZ= -56.0188 XY= -6.1105 XZ= 2.6630 YZ= 2.4744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5788 YY= 6.0304 ZZ= 4.5483 XY= -6.1105 XZ= 2.6630 YZ= 2.4744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.9267 YYY= -1.5460 ZZZ= 5.0521 XYY= 5.0217 XXY= -11.3517 XXZ= -11.7113 XZZ= 11.2923 YZZ= 4.6530 YYZ= 4.3592 XYZ= -0.9804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2052.5684 YYYY= -304.1701 ZZZZ= -203.1339 XXXY= -50.1771 XXXZ= -1.9170 YYYX= 1.8703 YYYZ= -2.2072 ZZZX= -3.5061 ZZZY= 9.1927 XXYY= -360.3715 XXZZ= -362.5670 YYZZ= -88.1672 XXYZ= 8.2290 YYXZ= -4.8090 ZZXY= -5.7360 N-N= 4.763238604408D+02 E-N=-2.032394907291D+03 KE= 4.590194921314D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01211 -0.00432 -0.00404 2 C(13) 0.00004 0.04122 0.01471 0.01375 3 H(1) 0.00000 0.00391 0.00140 0.00130 4 H(1) 0.00002 0.09697 0.03460 0.03235 5 C(13) 0.00039 0.43911 0.15669 0.14647 6 C(13) -0.00081 -0.90692 -0.32361 -0.30252 7 H(1) 0.00001 0.06365 0.02271 0.02123 8 H(1) 0.00011 0.48736 0.17390 0.16257 9 C(13) 0.00592 6.65641 2.37517 2.22034 10 H(1) -0.00017 -0.77547 -0.27671 -0.25867 11 H(1) -0.00014 -0.60365 -0.21540 -0.20136 12 C(13) -0.01055 -11.86214 -4.23271 -3.95678 13 H(1) 0.00033 1.46746 0.52363 0.48949 14 H(1) 0.00280 12.49568 4.45877 4.16811 15 C(13) 0.00001 0.00638 0.00228 0.00213 16 H(1) 0.00000 0.00267 0.00095 0.00089 17 H(1) 0.00000 0.01093 0.00390 0.00365 18 H(1) 0.00000 -0.02027 -0.00723 -0.00676 19 O(17) 0.00001 -0.00741 -0.00264 -0.00247 20 H(1) 0.00000 0.00488 0.00174 0.00163 21 O(17) 0.04062 -24.62644 -8.78733 -8.21450 22 O(17) 0.03806 -23.07442 -8.23353 -7.69680 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000784 -0.000300 -0.000484 2 Atom 0.001103 -0.000502 -0.000601 3 Atom 0.000817 -0.000444 -0.000373 4 Atom 0.000717 -0.000344 -0.000373 5 Atom 0.002634 -0.001302 -0.001332 6 Atom 0.003734 -0.001954 -0.001780 7 Atom 0.002457 -0.001472 -0.000985 8 Atom 0.002054 -0.000444 -0.001610 9 Atom 0.017546 -0.000727 -0.016819 10 Atom 0.006452 -0.005206 -0.001246 11 Atom 0.012965 -0.005111 -0.007854 12 Atom 0.009838 -0.000268 -0.009570 13 Atom 0.000634 0.006794 -0.007428 14 Atom 0.000814 -0.000352 -0.000461 15 Atom 0.001715 -0.000798 -0.000917 16 Atom 0.001385 -0.000735 -0.000651 17 Atom 0.002110 -0.000768 -0.001343 18 Atom 0.000998 -0.000440 -0.000558 19 Atom 0.001318 -0.000653 -0.000665 20 Atom 0.001635 -0.001035 -0.000600 21 Atom -0.001695 -0.080498 0.082193 22 Atom -0.012905 -0.129685 0.142590 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000440 0.000046 0.000007 2 Atom 0.000411 0.000178 0.000042 3 Atom 0.000260 0.000359 0.000076 4 Atom 0.000099 0.000036 0.000012 5 Atom -0.000045 -0.000311 0.000074 6 Atom 0.001577 0.001330 0.000185 7 Atom 0.001178 0.001649 0.000523 8 Atom 0.001992 0.000167 0.000142 9 Atom -0.015005 -0.000019 -0.000524 10 Atom 0.000830 -0.005703 -0.000030 11 Atom -0.002162 0.000853 -0.001448 12 Atom 0.010452 0.006238 0.001668 13 Atom 0.011320 -0.000222 0.001049 14 Atom 0.009583 0.010210 0.007621 15 Atom -0.000482 0.000272 -0.000029 16 Atom -0.000469 0.000665 -0.000170 17 Atom -0.001219 -0.000023 -0.000012 18 Atom -0.000367 0.000037 -0.000011 19 Atom 0.000213 -0.000588 -0.000080 20 Atom -0.000128 -0.001080 0.000044 21 Atom -0.738578 -0.811858 0.845727 22 Atom -1.460109 -1.568788 1.533113 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.260 -0.093 -0.087 -0.1139 0.2290 0.9668 1 H(1) Bbb -0.0005 -0.242 -0.086 -0.081 -0.3156 0.9144 -0.2537 Bcc 0.0009 0.503 0.179 0.168 0.9420 0.3340 0.0318 Baa -0.0006 -0.083 -0.030 -0.028 -0.1100 0.0297 0.9935 2 C(13) Bbb -0.0006 -0.081 -0.029 -0.027 -0.2288 0.9720 -0.0544 Bcc 0.0012 0.164 0.058 0.055 0.9672 0.2333 0.1001 Baa -0.0005 -0.265 -0.095 -0.088 -0.1394 0.9710 -0.1944 3 H(1) Bbb -0.0005 -0.252 -0.090 -0.084 -0.2928 0.1472 0.9448 Bcc 0.0010 0.517 0.185 0.172 0.9460 0.1886 0.2638 Baa -0.0004 -0.201 -0.072 -0.067 -0.0015 -0.3263 0.9453 4 H(1) Bbb -0.0004 -0.187 -0.067 -0.062 -0.0986 0.9407 0.3245 Bcc 0.0007 0.388 0.138 0.129 0.9951 0.0927 0.0335 Baa -0.0014 -0.189 -0.067 -0.063 0.0572 -0.5651 0.8231 5 C(13) Bbb -0.0013 -0.168 -0.060 -0.056 0.0546 0.8250 0.5626 Bcc 0.0027 0.357 0.127 0.119 0.9969 -0.0128 -0.0780 Baa -0.0024 -0.326 -0.116 -0.109 -0.3056 0.8730 0.3801 6 C(13) Bbb -0.0020 -0.269 -0.096 -0.090 -0.0921 -0.4245 0.9008 Bcc 0.0044 0.594 0.212 0.198 0.9477 0.2403 0.2102 Baa -0.0018 -0.971 -0.346 -0.324 -0.1341 0.9373 -0.3215 7 H(1) Bbb -0.0016 -0.873 -0.311 -0.291 -0.4214 0.2397 0.8746 Bcc 0.0035 1.844 0.658 0.615 0.8969 0.2528 0.3628 Baa -0.0016 -0.875 -0.312 -0.292 0.1683 -0.3880 0.9062 8 H(1) Bbb -0.0015 -0.814 -0.290 -0.272 -0.4560 0.7843 0.4205 Bcc 0.0032 1.689 0.603 0.563 0.8739 0.4840 0.0449 Baa -0.0168 -2.261 -0.807 -0.754 0.0248 0.0555 0.9981 9 C(13) Bbb -0.0091 -1.225 -0.437 -0.409 0.4893 0.8700 -0.0606 Bcc 0.0260 3.486 1.244 1.163 0.8717 -0.4899 0.0056 Baa -0.0054 -2.862 -1.021 -0.955 -0.1907 0.9473 -0.2572 10 H(1) Bbb -0.0042 -2.218 -0.791 -0.740 0.4299 0.3162 0.8457 Bcc 0.0095 5.080 1.813 1.695 0.8825 0.0507 -0.4676 Baa -0.0085 -4.523 -1.614 -1.509 0.0035 0.3970 0.9178 11 H(1) Bbb -0.0048 -2.557 -0.912 -0.853 0.1297 0.9099 -0.3940 Bcc 0.0133 7.080 2.526 2.362 0.9915 -0.1204 0.0483 Baa -0.0117 -1.566 -0.559 -0.522 -0.3600 0.1965 0.9120 12 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 -0.4160 0.8412 -0.3454 Bcc 0.0178 2.388 0.852 0.796 0.8351 0.5037 0.2211 Baa -0.0086 -4.586 -1.636 -1.530 0.6376 -0.5085 0.5786 13 H(1) Bbb -0.0069 -3.667 -1.308 -1.223 -0.4754 0.3312 0.8150 Bcc 0.0155 8.253 2.945 2.753 0.6061 0.7948 0.0306 Baa -0.0104 -5.551 -1.981 -1.852 0.7729 -0.3226 -0.5464 14 H(1) Bbb -0.0080 -4.252 -1.517 -1.418 -0.1183 0.7728 -0.6236 Bcc 0.0184 9.803 3.498 3.270 0.6234 0.5466 0.5591 Baa -0.0010 -0.128 -0.046 -0.043 -0.1483 -0.2853 0.9469 15 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.1425 0.9413 0.3060 Bcc 0.0018 0.246 0.088 0.082 0.9786 -0.1803 0.0989 Baa -0.0009 -0.465 -0.166 -0.155 -0.1001 0.6205 0.7778 16 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.3316 0.7579 -0.5619 Bcc 0.0017 0.899 0.321 0.300 0.9381 -0.2017 0.2816 Baa -0.0013 -0.718 -0.256 -0.239 0.0546 0.1359 0.9892 17 H(1) Bbb -0.0012 -0.646 -0.231 -0.216 0.3399 0.9290 -0.1464 Bcc 0.0026 1.364 0.487 0.455 0.9389 -0.3442 -0.0046 Baa -0.0006 -0.298 -0.106 -0.100 -0.0073 0.0696 0.9975 18 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 0.2350 0.9697 -0.0659 Bcc 0.0011 0.580 0.207 0.193 0.9720 -0.2340 0.0235 Baa -0.0008 0.060 0.021 0.020 0.2499 0.1306 0.9594 19 O(17) Bbb -0.0007 0.049 0.017 0.016 -0.1349 0.9859 -0.0990 Bcc 0.0015 -0.109 -0.039 -0.036 0.9588 0.1047 -0.2640 Baa -0.0010 -0.558 -0.199 -0.186 0.2575 0.7982 0.5446 20 H(1) Bbb -0.0010 -0.550 -0.196 -0.184 0.2752 -0.6008 0.7505 Bcc 0.0021 1.108 0.396 0.370 0.9263 -0.0433 -0.3744 Baa -0.8488 61.418 21.915 20.487 0.0057 0.7426 -0.6697 21 O(17) Bbb -0.7530 54.483 19.441 18.174 0.8252 0.3748 0.4226 Bcc 1.6017 -115.901 -41.356 -38.660 -0.5648 0.5550 0.6107 Baa -1.5408 111.494 39.784 37.191 0.3959 0.8320 -0.3887 22 O(17) Bbb -1.5059 108.963 38.881 36.346 0.7170 -0.0156 0.6969 Bcc 3.0467 -220.457 -78.665 -73.537 -0.5737 0.5546 0.6027 --------------------------------------------------------------------------------- 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 0.000399220 0.002922770 -0.000951854 2 6 0.001534488 0.000919064 0.000434987 3 1 0.000275250 0.000372306 0.003038558 4 1 0.002867814 -0.000885569 -0.000707493 5 6 0.000164937 -0.000066257 0.004668682 6 6 -0.000246410 0.001082197 0.000437906 7 1 -0.000289839 0.000246536 0.003104490 8 1 0.000269358 0.002956912 -0.000671265 9 6 -0.000414400 -0.000796331 -0.000464899 10 1 -0.000055822 -0.000214017 -0.003214371 11 1 -0.000733092 -0.002817329 0.000684883 12 6 0.003842386 0.003742522 0.002499061 13 1 -0.000491607 0.002910968 -0.001213361 14 1 -0.000938099 0.000149660 0.002820758 15 6 0.000240883 -0.001613323 0.000172721 16 1 -0.000223003 -0.000966753 0.003114183 17 1 -0.001801268 -0.002254695 -0.000896734 18 1 0.002595613 -0.001654529 -0.000598780 19 8 0.005924153 0.005626963 -0.004640661 20 1 -0.004720412 -0.005408358 -0.004772008 21 8 -0.001063330 0.013060082 -0.012077950 22 8 -0.007136820 -0.017312821 0.009233146 ------------------------------------------------------------------- Cartesian Forces: Max 0.017312821 RMS 0.004077085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020826480 RMS 0.003133109 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 0.00290 0.00298 0.00350 0.00455 Eigenvalues --- 0.00868 0.01129 0.03197 0.03717 0.04283 Eigenvalues --- 0.04711 0.04872 0.04962 0.05387 0.05404 Eigenvalues --- 0.05562 0.05565 0.05664 0.05689 0.06798 Eigenvalues --- 0.08092 0.08772 0.11715 0.11998 0.12526 Eigenvalues --- 0.13796 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16368 Eigenvalues --- 0.21921 0.21989 0.22060 0.25000 0.27679 Eigenvalues --- 0.28880 0.28935 0.29290 0.30032 0.33854 Eigenvalues --- 0.33957 0.34014 0.34118 0.34182 0.34229 Eigenvalues --- 0.34265 0.34314 0.34340 0.34346 0.34374 Eigenvalues --- 0.34391 0.36679 0.39238 0.54144 0.60880 RFO step: Lambda=-2.71748917D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03185474 RMS(Int)= 0.00014739 Iteration 2 RMS(Cart)= 0.00020827 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06803 -0.00307 0.00000 -0.00887 -0.00887 2.05916 R2 2.06885 -0.00303 0.00000 -0.00878 -0.00878 2.06008 R3 2.06704 -0.00305 0.00000 -0.00879 -0.00879 2.05825 R4 2.89401 -0.00631 0.00000 -0.02133 -0.02133 2.87268 R5 2.92846 -0.00785 0.00000 -0.02809 -0.02809 2.90036 R6 2.90253 -0.00676 0.00000 -0.02317 -0.02317 2.87936 R7 2.72602 -0.00949 0.00000 -0.02401 -0.02401 2.70200 R8 2.07576 -0.00312 0.00000 -0.00913 -0.00913 2.06663 R9 2.07403 -0.00304 0.00000 -0.00887 -0.00887 2.06516 R10 2.90139 -0.00699 0.00000 -0.02393 -0.02393 2.87746 R11 2.07307 -0.00321 0.00000 -0.00937 -0.00937 2.06371 R12 2.06945 -0.00296 0.00000 -0.00857 -0.00857 2.06088 R13 2.87899 -0.00636 0.00000 -0.02097 -0.02097 2.85802 R14 2.06750 -0.00314 0.00000 -0.00908 -0.00908 2.05842 R15 2.06676 -0.00293 0.00000 -0.00844 -0.00844 2.05832 R16 2.76333 -0.00960 0.00000 -0.02598 -0.02598 2.73735 R17 2.07024 -0.00318 0.00000 -0.00924 -0.00924 2.06100 R18 2.07131 -0.00292 0.00000 -0.00848 -0.00848 2.06283 R19 2.06760 -0.00310 0.00000 -0.00895 -0.00895 2.05865 R20 1.82600 -0.00855 0.00000 -0.01571 -0.01571 1.81030 R21 2.50250 -0.02083 0.00000 -0.03406 -0.03406 2.46845 A1 1.89557 0.00045 0.00000 0.00236 0.00235 1.89792 A2 1.88749 0.00052 0.00000 0.00421 0.00421 1.89170 A3 1.92426 -0.00037 0.00000 -0.00195 -0.00195 1.92231 A4 1.89666 0.00046 0.00000 0.00223 0.00222 1.89888 A5 1.93571 -0.00057 0.00000 -0.00402 -0.00403 1.93169 A6 1.92311 -0.00044 0.00000 -0.00249 -0.00250 1.92061 A7 1.90769 0.00010 0.00000 0.00001 0.00000 1.90769 A8 1.92881 0.00016 0.00000 0.00077 0.00076 1.92957 A9 1.82801 0.00029 0.00000 0.00709 0.00708 1.83509 A10 1.96024 -0.00060 0.00000 -0.00760 -0.00760 1.95264 A11 1.91860 0.00004 0.00000 0.00004 0.00003 1.91862 A12 1.91594 0.00007 0.00000 0.00072 0.00070 1.91664 A13 1.89101 0.00077 0.00000 0.00088 0.00085 1.89186 A14 1.86845 0.00093 0.00000 0.00461 0.00462 1.87308 A15 2.01933 -0.00287 0.00000 -0.01459 -0.01461 2.00472 A16 1.86524 -0.00030 0.00000 0.00463 0.00461 1.86985 A17 1.90804 0.00082 0.00000 0.00176 0.00172 1.90976 A18 1.90562 0.00080 0.00000 0.00413 0.00414 1.90975 A19 1.92546 0.00035 0.00000 0.00078 0.00078 1.92625 A20 1.94064 0.00014 0.00000 -0.00197 -0.00197 1.93866 A21 1.94148 -0.00157 0.00000 -0.00817 -0.00817 1.93331 A22 1.88178 -0.00012 0.00000 0.00326 0.00325 1.88503 A23 1.88947 0.00058 0.00000 0.00340 0.00339 1.89286 A24 1.88297 0.00069 0.00000 0.00322 0.00320 1.88617 A25 1.95838 -0.00012 0.00000 -0.00140 -0.00140 1.95698 A26 1.96231 -0.00036 0.00000 -0.00445 -0.00445 1.95785 A27 1.93927 -0.00085 0.00000 -0.00352 -0.00352 1.93575 A28 1.91977 0.00014 0.00000 0.00090 0.00088 1.92065 A29 1.80641 0.00067 0.00000 0.00589 0.00588 1.81229 A30 1.86956 0.00064 0.00000 0.00363 0.00362 1.87318 A31 1.94029 -0.00077 0.00000 -0.00498 -0.00499 1.93530 A32 1.95061 -0.00088 0.00000 -0.00569 -0.00570 1.94490 A33 1.91739 -0.00032 0.00000 -0.00143 -0.00143 1.91596 A34 1.87828 0.00078 0.00000 0.00384 0.00382 1.88210 A35 1.89165 0.00062 0.00000 0.00439 0.00439 1.89604 A36 1.88358 0.00067 0.00000 0.00452 0.00452 1.88810 A37 1.90747 -0.00203 0.00000 -0.01246 -0.01246 1.89501 A38 1.94748 -0.00367 0.00000 -0.01451 -0.01451 1.93297 D1 1.04094 0.00021 0.00000 0.00219 0.00220 1.04314 D2 -3.07638 -0.00038 0.00000 -0.00688 -0.00688 -3.08327 D3 -1.01410 -0.00005 0.00000 -0.00164 -0.00164 -1.01574 D4 -1.05929 0.00026 0.00000 0.00314 0.00314 -1.05615 D5 1.10657 -0.00032 0.00000 -0.00593 -0.00594 1.10063 D6 -3.11434 0.00001 0.00000 -0.00070 -0.00069 -3.11503 D7 3.12305 0.00035 0.00000 0.00461 0.00461 3.12766 D8 -0.99427 -0.00023 0.00000 -0.00447 -0.00447 -0.99875 D9 1.06801 0.00010 0.00000 0.00077 0.00077 1.06878 D10 1.06376 0.00002 0.00000 -0.01426 -0.01426 1.04950 D11 -0.94219 -0.00048 0.00000 -0.02242 -0.02242 -0.96461 D12 -3.07050 -0.00033 0.00000 -0.02160 -0.02159 -3.09209 D13 -1.08352 0.00016 0.00000 -0.01005 -0.01006 -1.09358 D14 -3.08947 -0.00035 0.00000 -0.01822 -0.01823 -3.10769 D15 1.06541 -0.00019 0.00000 -0.01740 -0.01739 1.04802 D16 3.06105 0.00045 0.00000 -0.00574 -0.00575 3.05529 D17 1.05510 -0.00006 0.00000 -0.01391 -0.01392 1.04118 D18 -1.07321 0.00010 0.00000 -0.01309 -0.01308 -1.08629 D19 -1.12214 0.00015 0.00000 0.00277 0.00277 -1.11937 D20 3.06194 0.00028 0.00000 0.00517 0.00517 3.06711 D21 0.97164 0.00022 0.00000 0.00412 0.00412 0.97576 D22 1.01322 -0.00003 0.00000 -0.00200 -0.00199 1.01123 D23 -1.08588 0.00010 0.00000 0.00041 0.00041 -1.08548 D24 3.10700 0.00004 0.00000 -0.00064 -0.00064 3.10636 D25 -3.12984 -0.00034 0.00000 -0.00668 -0.00667 -3.13652 D26 1.05424 -0.00020 0.00000 -0.00427 -0.00427 1.04997 D27 -1.03606 -0.00026 0.00000 -0.00532 -0.00532 -1.04138 D28 -2.90499 -0.00004 0.00000 -0.00088 -0.00088 -2.90586 D29 1.33061 -0.00033 0.00000 -0.00476 -0.00477 1.32584 D30 -0.83398 0.00035 0.00000 0.00431 0.00432 -0.82966 D31 0.98428 0.00017 0.00000 0.00402 0.00401 0.98829 D32 -1.10267 0.00000 0.00000 0.00070 0.00070 -1.10197 D33 3.08142 0.00010 0.00000 0.00347 0.00346 3.08487 D34 3.12422 -0.00024 0.00000 -0.00398 -0.00399 3.12023 D35 1.03728 -0.00041 0.00000 -0.00730 -0.00729 1.02998 D36 -1.06183 -0.00031 0.00000 -0.00453 -0.00454 -1.06637 D37 -1.12409 0.00032 0.00000 0.00491 0.00491 -1.11917 D38 3.07216 0.00015 0.00000 0.00159 0.00161 3.07376 D39 0.97305 0.00025 0.00000 0.00436 0.00436 0.97741 D40 -1.10654 0.00006 0.00000 -0.00053 -0.00054 -1.10708 D41 1.06843 -0.00014 0.00000 -0.00391 -0.00391 1.06452 D42 -3.11951 -0.00016 0.00000 -0.00477 -0.00477 -3.12427 D43 1.01176 -0.00010 0.00000 -0.00243 -0.00244 1.00932 D44 -3.09645 -0.00030 0.00000 -0.00580 -0.00581 -3.10226 D45 -1.00120 -0.00032 0.00000 -0.00666 -0.00667 -1.00787 D46 3.04379 0.00042 0.00000 0.00490 0.00490 3.04869 D47 -1.06442 0.00022 0.00000 0.00152 0.00153 -1.06289 D48 1.03083 0.00020 0.00000 0.00066 0.00067 1.03150 D49 -1.31995 0.00028 0.00000 0.01582 0.01582 -1.30413 D50 2.85801 0.00046 0.00000 0.01579 0.01580 2.87381 D51 0.82952 -0.00027 0.00000 0.01054 0.01052 0.84004 Item Value Threshold Converged? Maximum Force 0.020826 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.158735 0.001800 NO RMS Displacement 0.031801 0.001200 NO Predicted change in Energy=-1.373767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.979498 -1.758011 -0.207890 2 6 0 -2.981369 -0.733309 -0.578487 3 1 0 -2.922833 -0.754331 -1.666856 4 1 0 -3.919920 -0.264088 -0.286491 5 6 0 -1.809248 0.037300 0.007323 6 6 0 -0.497584 -0.649142 -0.397598 7 1 0 -0.433348 -0.654050 -1.489313 8 1 0 -0.562319 -1.691018 -0.074191 9 6 0 0.761027 -0.016742 0.180797 10 1 0 0.703559 0.015743 1.270867 11 1 0 0.888580 1.004271 -0.180604 12 6 0 1.988071 -0.809591 -0.210481 13 1 0 1.972342 -1.818750 0.199219 14 1 0 2.126254 -0.847132 -1.290242 15 6 0 -1.849463 1.493470 -0.439430 16 1 0 -1.723993 1.572257 -1.519951 17 1 0 -1.057283 2.077592 0.032638 18 1 0 -2.806753 1.936321 -0.166937 19 8 0 -1.982402 -0.039857 1.424540 20 1 0 -1.400096 0.598422 1.838326 21 8 0 3.184942 -0.223747 0.357461 22 8 0 3.516681 0.864720 -0.283997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089661 0.000000 3 H 1.771770 1.090145 0.000000 4 H 1.767025 1.089178 1.771985 0.000000 5 C 2.153821 1.520157 2.160932 2.152231 0.000000 6 C 2.724973 2.491785 2.739328 3.445722 1.534805 7 H 3.056739 2.707083 2.497822 3.708779 2.147320 8 H 2.421800 2.650156 2.997665 3.654407 2.132735 9 C 4.144227 3.885294 4.186727 4.710712 2.576689 10 H 4.347163 4.190451 4.730111 4.886740 2.812687 11 H 4.753207 4.260752 4.452921 4.974096 2.872042 12 C 5.057296 4.983631 5.122603 5.933609 3.896703 13 H 4.968918 5.130523 5.345837 6.113235 4.216891 14 H 5.298102 5.158232 5.063964 6.156596 4.237224 15 C 3.450031 2.501817 2.776924 2.720146 1.523691 16 H 3.793215 2.789800 2.621414 3.116999 2.167009 17 H 4.297047 3.460743 3.793197 3.712142 2.174599 18 H 3.698595 2.706804 3.082668 2.468853 2.152130 19 O 2.571202 2.343273 3.309322 2.594587 1.429839 20 H 3.497755 3.180396 4.054008 3.407094 1.958274 21 O 6.377610 6.257719 6.456338 7.134100 5.013251 22 O 7.006058 6.698140 6.782401 7.521785 5.397686 6 7 8 9 10 6 C 0.000000 7 H 1.093614 0.000000 8 H 1.092835 1.759121 0.000000 9 C 1.522685 2.149874 2.149294 0.000000 10 H 2.160692 3.059374 2.514888 1.092067 0.000000 11 H 2.168481 2.492036 3.062845 1.090573 1.765839 12 C 2.497846 2.742785 2.701847 1.512397 2.127331 13 H 2.797268 3.161488 2.552563 2.171372 2.474592 14 H 2.778585 2.574581 3.069095 2.171946 3.054160 15 C 2.533794 2.778395 3.454143 3.078973 3.409796 16 H 2.774593 2.573548 3.753488 3.404818 4.013030 17 H 2.816637 3.188652 3.802476 2.777487 2.980771 18 H 3.474203 3.753899 4.266577 4.082209 4.251845 19 O 2.428188 3.356686 2.643702 3.012280 2.690928 20 H 2.714829 3.684626 3.098569 2.792182 2.255413 21 O 3.783130 4.085065 4.047367 2.439145 2.654982 22 O 4.291737 4.400247 4.818097 2.930297 3.324458 11 12 13 14 15 11 H 0.000000 12 C 2.121289 0.000000 13 H 3.047664 1.089267 0.000000 14 H 2.488137 1.089214 1.785000 0.000000 15 C 2.793419 4.481425 5.097535 4.691334 0.000000 16 H 2.990318 4.600797 5.302581 4.553088 1.090632 17 H 2.232459 4.203464 4.938407 4.520943 1.091602 18 H 3.811088 5.525601 6.088874 5.774425 1.089392 19 O 3.450975 4.362389 4.506204 4.990269 2.417260 20 H 3.078771 4.202355 4.461248 4.930791 2.488215 21 O 2.659102 1.448542 2.009844 2.055324 5.378579 22 O 2.633833 2.268341 3.133606 2.424098 5.405089 16 17 18 19 20 16 H 0.000000 17 H 1.763633 0.000000 18 H 1.770752 1.766475 0.000000 19 O 3.366856 2.697559 2.667889 0.000000 20 H 3.511594 2.359232 2.791010 0.957967 0.000000 21 O 5.554094 4.837163 6.390720 5.279576 4.887893 22 O 5.430733 4.742622 6.414659 5.829003 5.361890 21 22 21 O 0.000000 22 O 1.306246 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 -2.978179 -1.744680 -0.218790 2 6 0 -2.974349 -0.718326 -0.584772 3 1 0 -2.913874 -0.734744 -1.673115 4 1 0 -3.911143 -0.245834 -0.292407 5 6 0 -1.799578 0.043898 0.006673 6 6 0 -0.490526 -0.647129 -0.398901 7 1 0 -0.424266 -0.647447 -1.490506 8 1 0 -0.560957 -1.690119 -0.080309 9 6 0 0.770072 -0.023501 0.184668 10 1 0 0.710718 0.004366 1.274764 11 1 0 0.903290 0.998489 -0.171896 12 6 0 1.993960 -0.820580 -0.207900 13 1 0 1.972533 -1.831480 0.197223 14 1 0 2.133983 -0.853945 -1.287561 15 6 0 -1.831840 1.502239 -0.433593 16 1 0 -1.703960 1.585265 -1.513515 17 1 0 -1.037703 2.080351 0.042568 18 1 0 -2.787465 1.948541 -0.160884 19 8 0 -1.975766 -0.038778 1.423205 20 1 0 -1.391125 0.594778 1.840940 21 8 0 3.192612 -0.243158 0.364892 22 8 0 3.530867 0.846543 -0.271043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5834836 0.6454954 0.6269595 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 481.3046819788 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 = 481.2902020384 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002248 0.000097 0.000877 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045503290 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 -0.000120654 -0.000081172 -0.000110672 2 6 -0.000439961 0.000107094 -0.000362896 3 1 -0.000176278 -0.000074764 0.000023691 4 1 -0.000219246 -0.000183601 -0.000115330 5 6 -0.000963274 -0.000981646 0.001955746 6 6 0.000181131 0.000215282 -0.000386450 7 1 0.000154848 -0.000257718 0.000016158 8 1 0.000102304 -0.000083116 -0.000137460 9 6 0.000155397 -0.000729277 -0.000590893 10 1 0.000098582 0.000062660 0.000097335 11 1 0.000187656 -0.000316159 0.000088863 12 6 0.002478302 0.000251991 0.002642098 13 1 -0.000721523 -0.000375881 -0.000304281 14 1 -0.000171148 -0.000284227 -0.000176021 15 6 -0.000303716 0.000754735 -0.000437465 16 1 0.000027156 0.000213056 0.000045374 17 1 -0.000444419 0.000261774 -0.000100493 18 1 0.000065988 0.000200897 -0.000111888 19 8 0.000733473 0.000816392 -0.000955699 20 1 -0.000475577 -0.000320050 0.000686865 21 8 -0.000617792 0.003469953 -0.004585405 22 8 0.000468751 -0.002666221 0.002818823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585405 RMS 0.001063177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004353017 RMS 0.000736662 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= -1.28D-03 DEPred=-1.37D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1561D-01 Trust test= 9.32D-01 RLast= 1.05D-01 DXMaxT set to 3.16D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00290 0.00298 0.00350 0.00455 Eigenvalues --- 0.00867 0.01129 0.03285 0.03767 0.04328 Eigenvalues --- 0.04760 0.04895 0.04993 0.05391 0.05462 Eigenvalues --- 0.05594 0.05601 0.05685 0.05755 0.06706 Eigenvalues --- 0.08017 0.08625 0.11637 0.11937 0.12422 Eigenvalues --- 0.13781 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.16214 0.16388 Eigenvalues --- 0.21912 0.22039 0.22304 0.24781 0.28020 Eigenvalues --- 0.28902 0.29169 0.29806 0.32101 0.33876 Eigenvalues --- 0.33975 0.34044 0.34113 0.34198 0.34202 Eigenvalues --- 0.34272 0.34320 0.34337 0.34365 0.34384 Eigenvalues --- 0.35459 0.36877 0.39160 0.53252 0.56609 RFO step: Lambda=-2.25669181D-04 EMin= 2.31336377D-03 Quartic linear search produced a step of -0.06572. Iteration 1 RMS(Cart)= 0.01642428 RMS(Int)= 0.00011562 Iteration 2 RMS(Cart)= 0.00014281 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00004 0.00058 -0.00124 -0.00066 2.05850 R2 2.06008 -0.00003 0.00058 -0.00142 -0.00084 2.05923 R3 2.05825 0.00008 0.00058 -0.00112 -0.00054 2.05771 R4 2.87268 0.00107 0.00140 0.00017 0.00157 2.87425 R5 2.90036 0.00243 0.00185 0.00393 0.00577 2.90613 R6 2.87936 0.00156 0.00152 0.00152 0.00304 2.88240 R7 2.70200 -0.00032 0.00158 -0.00441 -0.00283 2.69917 R8 2.06663 -0.00001 0.00060 -0.00140 -0.00080 2.06583 R9 2.06516 0.00003 0.00058 -0.00126 -0.00067 2.06449 R10 2.87746 0.00131 0.00157 0.00057 0.00214 2.87960 R11 2.06371 0.00009 0.00062 -0.00117 -0.00055 2.06316 R12 2.06088 -0.00030 0.00056 -0.00213 -0.00157 2.05932 R13 2.85802 0.00086 0.00138 -0.00053 0.00085 2.85886 R14 2.05842 0.00024 0.00060 -0.00071 -0.00012 2.05830 R15 2.05832 0.00016 0.00055 -0.00084 -0.00029 2.05803 R16 2.73735 -0.00049 0.00171 -0.00519 -0.00348 2.73386 R17 2.06100 -0.00003 0.00061 -0.00147 -0.00087 2.06013 R18 2.06283 -0.00023 0.00056 -0.00191 -0.00135 2.06148 R19 2.05865 0.00000 0.00059 -0.00137 -0.00078 2.05787 R20 1.81030 -0.00020 0.00103 -0.00272 -0.00169 1.80860 R21 2.46845 -0.00349 0.00224 -0.01048 -0.00824 2.46020 A1 1.89792 -0.00019 -0.00015 -0.00099 -0.00115 1.89678 A2 1.89170 -0.00024 -0.00028 -0.00056 -0.00084 1.89086 A3 1.92231 0.00014 0.00013 0.00046 0.00059 1.92290 A4 1.89888 -0.00026 -0.00015 -0.00105 -0.00119 1.89769 A5 1.93169 0.00016 0.00026 0.00023 0.00049 1.93218 A6 1.92061 0.00036 0.00016 0.00184 0.00201 1.92262 A7 1.90769 -0.00022 0.00000 -0.00234 -0.00233 1.90536 A8 1.92957 -0.00048 -0.00005 -0.00474 -0.00479 1.92478 A9 1.83509 0.00018 -0.00047 0.00075 0.00029 1.83538 A10 1.95264 0.00058 0.00050 0.00292 0.00341 1.95605 A11 1.91862 -0.00001 0.00000 0.00248 0.00248 1.92110 A12 1.91664 -0.00008 -0.00005 0.00077 0.00072 1.91736 A13 1.89186 -0.00047 -0.00006 0.00104 0.00097 1.89283 A14 1.87308 -0.00067 -0.00030 -0.00235 -0.00265 1.87043 A15 2.00472 0.00220 0.00096 0.00847 0.00942 2.01414 A16 1.86985 0.00021 -0.00030 -0.00313 -0.00344 1.86642 A17 1.90976 -0.00068 -0.00011 -0.00121 -0.00135 1.90840 A18 1.90975 -0.00070 -0.00027 -0.00355 -0.00382 1.90593 A19 1.92625 -0.00011 -0.00005 0.00048 0.00043 1.92667 A20 1.93866 -0.00008 0.00013 0.00008 0.00021 1.93888 A21 1.93331 0.00068 0.00054 0.00194 0.00248 1.93578 A22 1.88503 0.00009 -0.00021 -0.00017 -0.00038 1.88465 A23 1.89286 -0.00028 -0.00022 -0.00097 -0.00120 1.89167 A24 1.88617 -0.00032 -0.00021 -0.00148 -0.00169 1.88448 A25 1.95698 -0.00071 0.00009 -0.00480 -0.00474 1.95224 A26 1.95785 -0.00029 0.00029 -0.00354 -0.00327 1.95458 A27 1.93575 0.00123 0.00023 0.00631 0.00654 1.94230 A28 1.92065 0.00004 -0.00006 -0.00397 -0.00406 1.91659 A29 1.81229 0.00019 -0.00039 0.00661 0.00623 1.81852 A30 1.87318 -0.00039 -0.00024 0.00039 0.00016 1.87334 A31 1.93530 0.00018 0.00033 0.00055 0.00087 1.93618 A32 1.94490 0.00049 0.00037 0.00211 0.00248 1.94738 A33 1.91596 0.00017 0.00009 0.00038 0.00047 1.91643 A34 1.88210 -0.00027 -0.00025 -0.00023 -0.00048 1.88162 A35 1.89604 -0.00022 -0.00029 -0.00087 -0.00116 1.89488 A36 1.88810 -0.00039 -0.00030 -0.00207 -0.00237 1.88573 A37 1.89501 0.00157 0.00082 0.00721 0.00803 1.90304 A38 1.93297 0.00435 0.00095 0.01404 0.01499 1.94796 D1 1.04314 -0.00013 -0.00014 -0.00445 -0.00460 1.03854 D2 -3.08327 0.00013 0.00045 -0.00553 -0.00507 -3.08834 D3 -1.01574 -0.00011 0.00011 -0.00661 -0.00650 -1.02224 D4 -1.05615 -0.00009 -0.00021 -0.00366 -0.00387 -1.06002 D5 1.10063 0.00017 0.00039 -0.00474 -0.00434 1.09629 D6 -3.11503 -0.00007 0.00005 -0.00581 -0.00577 -3.12080 D7 3.12766 -0.00011 -0.00030 -0.00370 -0.00400 3.12365 D8 -0.99875 0.00015 0.00029 -0.00478 -0.00448 -1.00323 D9 1.06878 -0.00009 -0.00005 -0.00585 -0.00590 1.06287 D10 1.04950 -0.00033 0.00094 -0.00392 -0.00299 1.04651 D11 -0.96461 0.00000 0.00147 0.00042 0.00189 -0.96272 D12 -3.09209 -0.00006 0.00142 0.00117 0.00259 -3.08950 D13 -1.09358 0.00004 0.00066 0.00178 0.00244 -1.09115 D14 -3.10769 0.00037 0.00120 0.00612 0.00732 -3.10037 D15 1.04802 0.00032 0.00114 0.00686 0.00802 1.05603 D16 3.05529 -0.00024 0.00038 -0.00296 -0.00259 3.05271 D17 1.04118 0.00009 0.00091 0.00138 0.00230 1.04348 D18 -1.08629 0.00003 0.00086 0.00213 0.00299 -1.08330 D19 -1.11937 0.00002 -0.00018 -0.01876 -0.01894 -1.13831 D20 3.06711 -0.00009 -0.00034 -0.02024 -0.02058 3.04653 D21 0.97576 -0.00002 -0.00027 -0.01925 -0.01952 0.95624 D22 1.01123 -0.00020 0.00013 -0.02308 -0.02295 0.98827 D23 -1.08548 -0.00031 -0.00003 -0.02457 -0.02460 -1.11007 D24 3.10636 -0.00024 0.00004 -0.02358 -0.02354 3.08283 D25 -3.13652 0.00013 0.00044 -0.01738 -0.01694 3.12973 D26 1.04997 0.00002 0.00028 -0.01887 -0.01859 1.03138 D27 -1.04138 0.00009 0.00035 -0.01787 -0.01752 -1.05891 D28 -2.90586 0.00016 0.00006 0.00520 0.00526 -2.90061 D29 1.32584 0.00033 0.00031 0.00630 0.00661 1.33245 D30 -0.82966 -0.00034 -0.00028 0.00043 0.00015 -0.82952 D31 0.98829 -0.00015 -0.00026 -0.01483 -0.01510 0.97319 D32 -1.10197 -0.00014 -0.00005 -0.01499 -0.01504 -1.11701 D33 3.08487 -0.00013 -0.00023 -0.01448 -0.01471 3.07016 D34 3.12023 0.00026 0.00026 -0.00841 -0.00815 3.11209 D35 1.02998 0.00027 0.00048 -0.00857 -0.00809 1.02189 D36 -1.06637 0.00028 0.00030 -0.00805 -0.00776 -1.07412 D37 -1.11917 -0.00028 -0.00032 -0.01493 -0.01525 -1.13442 D38 3.07376 -0.00026 -0.00011 -0.01509 -0.01519 3.05857 D39 0.97741 -0.00025 -0.00029 -0.01457 -0.01486 0.96256 D40 -1.10708 0.00042 0.00004 0.00354 0.00356 -1.10352 D41 1.06452 -0.00031 0.00026 -0.00819 -0.00792 1.05660 D42 -3.12427 -0.00015 0.00031 -0.00572 -0.00541 -3.12968 D43 1.00932 0.00053 0.00016 0.00470 0.00485 1.01417 D44 -3.10226 -0.00020 0.00038 -0.00702 -0.00663 -3.10889 D45 -1.00787 -0.00004 0.00044 -0.00456 -0.00412 -1.01199 D46 3.04869 0.00031 -0.00032 0.00319 0.00285 3.05155 D47 -1.06289 -0.00042 -0.00010 -0.00854 -0.00863 -1.07152 D48 1.03150 -0.00026 -0.00004 -0.00607 -0.00611 1.02539 D49 -1.30413 -0.00004 -0.00104 0.00898 0.00796 -1.29617 D50 2.87381 0.00007 -0.00104 0.00755 0.00649 2.88030 D51 0.84004 0.00011 -0.00069 0.00876 0.00807 0.84812 Item Value Threshold Converged? Maximum Force 0.004353 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.072410 0.001800 NO RMS Displacement 0.016424 0.001200 NO Predicted change in Energy=-1.202057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.967313 -1.762722 -0.214979 2 6 0 -2.978466 -0.735847 -0.578303 3 1 0 -2.922137 -0.750058 -1.666451 4 1 0 -3.921317 -0.278159 -0.282945 5 6 0 -1.811290 0.041598 0.010499 6 6 0 -0.493957 -0.638182 -0.398827 7 1 0 -0.431410 -0.642531 -1.490216 8 1 0 -0.556428 -1.681065 -0.079451 9 6 0 0.770754 -0.012672 0.176727 10 1 0 0.713337 0.027585 1.266248 11 1 0 0.907576 1.004076 -0.190758 12 6 0 1.993606 -0.816342 -0.207262 13 1 0 1.964202 -1.822803 0.208115 14 1 0 2.126132 -0.866386 -1.287072 15 6 0 -1.867397 1.498826 -0.436582 16 1 0 -1.724502 1.581436 -1.514187 17 1 0 -1.095601 2.097489 0.049186 18 1 0 -2.836073 1.925973 -0.181467 19 8 0 -1.985132 -0.038657 1.425947 20 1 0 -1.413817 0.603116 1.847508 21 8 0 3.197738 -0.238268 0.348467 22 8 0 3.546844 0.843917 -0.285490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089312 0.000000 3 H 1.770396 1.089698 0.000000 4 H 1.765976 1.088891 1.770632 0.000000 5 C 2.154717 1.520989 2.161681 2.154198 0.000000 6 C 2.723212 2.492897 2.741432 3.448165 1.537860 7 H 3.051534 2.706988 2.499268 3.710757 2.150406 8 H 2.416072 2.647368 2.996986 3.651306 2.133152 9 C 4.145992 3.892261 4.192671 4.722003 2.587958 10 H 4.352749 4.196976 4.735201 4.896274 2.819724 11 H 4.761357 4.275376 4.463335 4.997082 2.891210 12 C 5.050388 4.986547 5.128173 5.939839 3.906496 13 H 4.949997 5.121513 5.342387 6.104622 4.215375 14 H 5.281665 5.155222 5.063840 6.158402 4.243985 15 C 3.449148 2.499664 2.771738 2.720270 1.525300 16 H 3.796830 2.796087 2.625525 3.130503 2.168709 17 H 4.298177 3.459294 3.793174 3.706573 2.177245 18 H 3.691182 2.695003 3.061655 2.458913 2.153578 19 O 2.574824 2.343033 3.308625 2.593547 1.428340 20 H 3.502055 3.182060 4.056355 3.406322 1.961604 21 O 6.375679 6.265140 6.463335 7.147113 5.028211 22 O 7.016679 6.720198 6.804081 7.551986 5.425948 6 7 8 9 10 6 C 0.000000 7 H 1.093189 0.000000 8 H 1.092479 1.756259 0.000000 9 C 1.523817 2.149563 2.147225 0.000000 10 H 2.161777 3.059019 2.518471 1.091776 0.000000 11 H 2.169008 2.488532 3.060340 1.089744 1.764690 12 C 2.501281 2.748979 2.695692 1.512845 2.126625 13 H 2.795399 3.164859 2.540937 2.168382 2.471488 14 H 2.775954 2.575345 3.052569 2.169927 3.051986 15 C 2.540584 2.785249 3.458018 3.101711 3.424086 16 H 2.772179 2.572681 3.750571 3.409791 4.011026 17 H 2.836651 3.212261 3.818996 2.819987 3.006327 18 H 3.479604 3.753990 4.268245 4.110456 4.277624 19 O 2.431632 3.358976 2.646681 3.025910 2.704002 20 H 2.726350 3.695560 3.108982 2.818342 2.279009 21 O 3.787742 4.088386 4.044569 2.443490 2.661813 22 O 4.305523 4.414453 4.822326 2.941779 3.332124 11 12 13 14 15 11 H 0.000000 12 C 2.119824 0.000000 13 H 3.044143 1.089205 0.000000 14 H 2.487048 1.089063 1.782285 0.000000 15 C 2.829431 4.507764 5.111752 4.718668 0.000000 16 H 3.002106 4.613212 5.306761 4.568456 1.090173 17 H 2.294743 4.254336 4.975576 4.577085 1.090888 18 H 3.855501 5.553986 6.103093 5.800268 1.088977 19 O 3.474015 4.370643 4.501504 4.994807 2.418000 20 H 3.115150 4.224626 4.470314 4.951390 2.495015 21 O 2.660644 1.446699 2.012973 2.053743 5.411967 22 O 2.645819 2.274891 3.140032 2.438591 5.455798 16 17 18 19 20 16 H 0.000000 17 H 1.762374 0.000000 18 H 1.769305 1.764046 0.000000 19 O 3.367049 2.692556 2.677247 0.000000 20 H 3.514916 2.359741 2.808826 0.957072 0.000000 21 O 5.568595 4.896743 6.432079 5.297447 4.921533 22 O 5.462665 4.820347 6.474819 5.857534 5.405166 21 22 21 O 0.000000 22 O 1.301884 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 -2.962886 -1.759486 -0.222893 2 6 0 -2.971990 -0.732095 -0.584814 3 1 0 -2.912525 -0.744846 -1.672813 4 1 0 -3.915248 -0.273900 -0.291547 5 6 0 -1.805770 0.043391 0.008448 6 6 0 -0.487918 -0.637102 -0.398012 7 1 0 -0.422216 -0.639991 -1.489221 8 1 0 -0.552325 -1.680367 -0.080273 9 6 0 0.775727 -0.013627 0.182072 10 1 0 0.715195 0.025169 1.271478 11 1 0 0.914600 1.003498 -0.183596 12 6 0 1.998906 -0.817952 -0.199497 13 1 0 1.967323 -1.824962 0.214388 14 1 0 2.134509 -0.866621 -1.278988 15 6 0 -1.859168 1.501294 -0.436759 16 1 0 -1.713074 1.585266 -1.513830 17 1 0 -1.088202 2.098528 0.052075 18 1 0 -2.828164 1.929029 -0.183853 19 8 0 -1.983788 -0.038666 1.423274 20 1 0 -1.413073 0.601962 1.847382 21 8 0 3.201984 -0.241827 0.360521 22 8 0 3.553974 0.840900 -0.270912 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5879839 0.6405974 0.6223700 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 480.6345701590 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 = 480.6201054365 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001448 0.000200 -0.000870 Ang= 0.19 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) = -462.045604838 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 -0.000094902 -0.000325025 0.000025044 2 6 -0.000062428 -0.000215605 -0.000197936 3 1 -0.000031579 -0.000023366 -0.000275597 4 1 -0.000199919 0.000077228 0.000088185 5 6 -0.000148433 -0.000155458 0.000903273 6 6 0.000101911 0.000058742 -0.000003783 7 1 -0.000030370 -0.000002888 -0.000253610 8 1 -0.000105348 -0.000389164 0.000072953 9 6 -0.000413906 0.000234265 -0.000032305 10 1 -0.000101087 0.000135688 0.000345168 11 1 -0.000158224 0.000570256 -0.000029082 12 6 0.000819409 0.000385278 0.000256781 13 1 0.000227205 -0.000159881 0.000126528 14 1 -0.000046207 -0.000159463 -0.000550796 15 6 0.000168066 0.000054060 -0.000250274 16 1 0.000039138 0.000086924 -0.000255138 17 1 0.000465812 0.000169857 0.000157608 18 1 -0.000214671 0.000186511 0.000086765 19 8 -0.000059240 -0.000364374 -0.000594169 20 1 0.000318836 0.000383445 0.000377477 21 8 -0.000212177 -0.000259473 -0.000083308 22 8 -0.000261885 -0.000287558 0.000086216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903273 RMS 0.000279791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890267 RMS 0.000243435 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-04 DEPred=-1.20D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 5.3078D-01 2.5193D-01 Trust test= 8.45D-01 RLast= 8.40D-02 DXMaxT set to 3.16D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00296 0.00314 0.00348 0.00454 Eigenvalues --- 0.00859 0.01128 0.03258 0.03753 0.04309 Eigenvalues --- 0.04761 0.04883 0.04968 0.05286 0.05449 Eigenvalues --- 0.05587 0.05593 0.05671 0.05972 0.06772 Eigenvalues --- 0.08075 0.08738 0.11677 0.11956 0.12484 Eigenvalues --- 0.13886 0.15703 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16035 0.16153 0.16662 Eigenvalues --- 0.21688 0.21929 0.22944 0.25924 0.28546 Eigenvalues --- 0.28899 0.29455 0.30366 0.30742 0.33874 Eigenvalues --- 0.33975 0.34033 0.34153 0.34199 0.34250 Eigenvalues --- 0.34272 0.34321 0.34336 0.34365 0.34448 Eigenvalues --- 0.35630 0.37680 0.39265 0.53376 0.54882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.28178164D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87546 0.12454 Iteration 1 RMS(Cart)= 0.01252941 RMS(Int)= 0.00004982 Iteration 2 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00031 0.00008 0.00062 0.00070 2.05920 R2 2.05923 0.00027 0.00011 0.00047 0.00057 2.05980 R3 2.05771 0.00023 0.00007 0.00044 0.00050 2.05821 R4 2.87425 0.00069 -0.00020 0.00247 0.00228 2.87653 R5 2.90613 -0.00019 -0.00072 0.00099 0.00027 2.90641 R6 2.88240 0.00054 -0.00038 0.00245 0.00207 2.88447 R7 2.69917 -0.00025 0.00035 -0.00130 -0.00094 2.69823 R8 2.06583 0.00025 0.00010 0.00043 0.00053 2.06636 R9 2.06449 0.00040 0.00008 0.00084 0.00092 2.06541 R10 2.87960 0.00011 -0.00027 0.00094 0.00067 2.88027 R11 2.06316 0.00035 0.00007 0.00076 0.00083 2.06399 R12 2.05932 0.00052 0.00019 0.00090 0.00110 2.06041 R13 2.85886 0.00072 -0.00011 0.00233 0.00222 2.86109 R14 2.05830 0.00019 0.00001 0.00045 0.00047 2.05877 R15 2.05803 0.00055 0.00004 0.00130 0.00134 2.05937 R16 2.73386 -0.00061 0.00043 -0.00237 -0.00193 2.73193 R17 2.06013 0.00026 0.00011 0.00044 0.00055 2.06068 R18 2.06148 0.00049 0.00017 0.00089 0.00106 2.06254 R19 2.05787 0.00028 0.00010 0.00051 0.00061 2.05848 R20 1.80860 0.00061 0.00021 0.00053 0.00074 1.80935 R21 2.46020 -0.00035 0.00103 -0.00271 -0.00169 2.45852 A1 1.89678 -0.00010 0.00014 -0.00068 -0.00054 1.89624 A2 1.89086 -0.00007 0.00010 -0.00065 -0.00054 1.89032 A3 1.92290 0.00018 -0.00007 0.00119 0.00112 1.92402 A4 1.89769 -0.00002 0.00015 -0.00054 -0.00039 1.89730 A5 1.93218 0.00004 -0.00006 0.00039 0.00033 1.93250 A6 1.92262 -0.00004 -0.00025 0.00024 -0.00001 1.92261 A7 1.90536 0.00015 0.00029 0.00023 0.00052 1.90588 A8 1.92478 0.00026 0.00060 0.00083 0.00143 1.92621 A9 1.83538 -0.00005 -0.00004 0.00167 0.00163 1.83701 A10 1.95605 -0.00048 -0.00043 -0.00292 -0.00335 1.95271 A11 1.92110 0.00002 -0.00031 -0.00024 -0.00055 1.92055 A12 1.91736 0.00012 -0.00009 0.00073 0.00064 1.91800 A13 1.89283 0.00024 -0.00012 -0.00006 -0.00019 1.89264 A14 1.87043 0.00023 0.00033 0.00059 0.00092 1.87135 A15 2.01414 -0.00089 -0.00117 -0.00124 -0.00241 2.01173 A16 1.86642 -0.00014 0.00043 -0.00044 -0.00001 1.86641 A17 1.90840 0.00022 0.00017 -0.00047 -0.00030 1.90811 A18 1.90593 0.00038 0.00048 0.00166 0.00214 1.90807 A19 1.92667 0.00002 -0.00005 -0.00015 -0.00021 1.92647 A20 1.93888 -0.00009 -0.00003 -0.00090 -0.00093 1.93795 A21 1.93578 -0.00013 -0.00031 0.00047 0.00016 1.93595 A22 1.88465 -0.00009 0.00005 -0.00133 -0.00129 1.88336 A23 1.89167 0.00009 0.00015 0.00061 0.00076 1.89243 A24 1.88448 0.00020 0.00021 0.00132 0.00153 1.88601 A25 1.95224 0.00017 0.00059 -0.00058 0.00001 1.95225 A26 1.95458 -0.00009 0.00041 -0.00084 -0.00043 1.95415 A27 1.94230 0.00011 -0.00081 0.00228 0.00146 1.94376 A28 1.91659 -0.00005 0.00051 -0.00164 -0.00113 1.91546 A29 1.81852 -0.00025 -0.00078 -0.00054 -0.00131 1.81721 A30 1.87334 0.00010 -0.00002 0.00141 0.00139 1.87473 A31 1.93618 0.00009 -0.00011 0.00068 0.00057 1.93675 A32 1.94738 -0.00018 -0.00031 -0.00052 -0.00083 1.94655 A33 1.91643 0.00013 -0.00006 0.00114 0.00108 1.91751 A34 1.88162 -0.00003 0.00006 -0.00085 -0.00079 1.88083 A35 1.89488 -0.00006 0.00014 -0.00015 -0.00001 1.89487 A36 1.88573 0.00003 0.00029 -0.00035 -0.00005 1.88568 A37 1.90304 0.00022 -0.00100 0.00337 0.00237 1.90540 A38 1.94796 -0.00045 -0.00187 0.00253 0.00066 1.94863 D1 1.03854 0.00013 0.00057 -0.00290 -0.00232 1.03622 D2 -3.08834 -0.00019 0.00063 -0.00586 -0.00523 -3.09357 D3 -1.02224 0.00006 0.00081 -0.00362 -0.00281 -1.02506 D4 -1.06002 0.00011 0.00048 -0.00307 -0.00259 -1.06260 D5 1.09629 -0.00022 0.00054 -0.00603 -0.00549 1.09079 D6 -3.12080 0.00003 0.00072 -0.00380 -0.00308 -3.12388 D7 3.12365 0.00013 0.00050 -0.00280 -0.00230 3.12136 D8 -1.00323 -0.00020 0.00056 -0.00576 -0.00520 -1.00843 D9 1.06287 0.00005 0.00074 -0.00353 -0.00279 1.06008 D10 1.04651 0.00005 0.00037 -0.01741 -0.01704 1.02947 D11 -0.96272 -0.00002 -0.00024 -0.01717 -0.01741 -0.98012 D12 -3.08950 -0.00010 -0.00032 -0.01895 -0.01927 -3.10877 D13 -1.09115 -0.00007 -0.00030 -0.01667 -0.01697 -1.10812 D14 -3.10037 -0.00014 -0.00091 -0.01643 -0.01734 -3.11771 D15 1.05603 -0.00022 -0.00100 -0.01820 -0.01920 1.03683 D16 3.05271 0.00009 0.00032 -0.01541 -0.01509 3.03762 D17 1.04348 0.00002 -0.00029 -0.01517 -0.01546 1.02802 D18 -1.08330 -0.00006 -0.00037 -0.01695 -0.01732 -1.10062 D19 -1.13831 0.00002 0.00236 0.00663 0.00899 -1.12932 D20 3.04653 0.00011 0.00256 0.00759 0.01016 3.05668 D21 0.95624 0.00009 0.00243 0.00761 0.01004 0.96628 D22 0.98827 0.00007 0.00286 0.00550 0.00836 0.99663 D23 -1.11007 0.00016 0.00306 0.00646 0.00953 -1.10055 D24 3.08283 0.00015 0.00293 0.00648 0.00941 3.09224 D25 3.12973 -0.00014 0.00211 0.00370 0.00581 3.13554 D26 1.03138 -0.00005 0.00231 0.00466 0.00698 1.03836 D27 -1.05891 -0.00007 0.00218 0.00468 0.00686 -1.05204 D28 -2.90061 -0.00005 -0.00065 0.00117 0.00052 -2.90009 D29 1.33245 -0.00021 -0.00082 0.00010 -0.00072 1.33173 D30 -0.82952 0.00029 -0.00002 0.00346 0.00344 -0.82608 D31 0.97319 -0.00001 0.00188 -0.00069 0.00119 0.97438 D32 -1.11701 0.00014 0.00187 0.00167 0.00354 -1.11347 D33 3.07016 0.00003 0.00183 0.00029 0.00212 3.07229 D34 3.11209 -0.00016 0.00101 -0.00203 -0.00101 3.11108 D35 1.02189 -0.00001 0.00101 0.00033 0.00133 1.02323 D36 -1.07412 -0.00012 0.00097 -0.00105 -0.00008 -1.07420 D37 -1.13442 0.00001 0.00190 -0.00187 0.00002 -1.13439 D38 3.05857 0.00017 0.00189 0.00048 0.00237 3.06094 D39 0.96256 0.00005 0.00185 -0.00090 0.00095 0.96351 D40 -1.10352 -0.00007 -0.00044 -0.00147 -0.00191 -1.10543 D41 1.05660 -0.00008 0.00099 -0.00469 -0.00370 1.05290 D42 -3.12968 0.00007 0.00067 -0.00188 -0.00120 -3.13088 D43 1.01417 -0.00007 -0.00060 -0.00096 -0.00156 1.01261 D44 -3.10889 -0.00007 0.00083 -0.00418 -0.00336 -3.11225 D45 -1.01199 0.00007 0.00051 -0.00137 -0.00086 -1.01285 D46 3.05155 -0.00002 -0.00036 -0.00150 -0.00185 3.04969 D47 -1.07152 -0.00002 0.00107 -0.00472 -0.00365 -1.07517 D48 1.02539 0.00012 0.00076 -0.00191 -0.00115 1.02423 D49 -1.29617 0.00006 -0.00099 0.00469 0.00369 -1.29248 D50 2.88030 -0.00005 -0.00081 0.00451 0.00371 2.88401 D51 0.84812 0.00008 -0.00101 0.00600 0.00500 0.85311 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.034844 0.001800 NO RMS Displacement 0.012534 0.001200 NO Predicted change in Energy=-1.771316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.976071 -1.763027 -0.230487 2 6 0 -2.981283 -0.733173 -0.586556 3 1 0 -2.920865 -0.740395 -1.674858 4 1 0 -3.924059 -0.274132 -0.292071 5 6 0 -1.813080 0.037076 0.012689 6 6 0 -0.495926 -0.645866 -0.392467 7 1 0 -0.435597 -0.660804 -1.484169 8 1 0 -0.556020 -1.686143 -0.062631 9 6 0 0.767880 -0.009375 0.173907 10 1 0 0.712172 0.042469 1.263467 11 1 0 0.898239 1.005099 -0.203791 12 6 0 1.994156 -0.812474 -0.204957 13 1 0 1.970755 -1.814367 0.222328 14 1 0 2.122141 -0.875823 -1.285332 15 6 0 -1.856514 1.497168 -0.430176 16 1 0 -1.714404 1.582412 -1.507975 17 1 0 -1.077163 2.086573 0.056105 18 1 0 -2.820431 1.933831 -0.171793 19 8 0 -1.993240 -0.047340 1.426602 20 1 0 -1.421739 0.590300 1.855019 21 8 0 3.197575 -0.224893 0.339573 22 8 0 3.538819 0.853209 -0.303723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089684 0.000000 3 H 1.770601 1.090002 0.000000 4 H 1.766149 1.089158 1.770846 0.000000 5 C 2.156861 1.522195 2.163207 2.155449 0.000000 6 C 2.724960 2.494453 2.744776 3.449690 1.538005 7 H 3.039839 2.700272 2.493843 3.706748 2.150600 8 H 2.427083 2.657923 3.014333 3.659249 2.134328 9 C 4.154034 3.893380 4.190365 4.722449 2.586407 10 H 4.369765 4.203072 4.737677 4.900466 2.818044 11 H 4.761671 4.268348 4.449308 4.989868 2.887072 12 C 5.060371 4.990682 5.130618 5.943288 3.906937 13 H 4.967772 5.132831 5.355434 6.114390 4.217724 14 H 5.281249 5.153017 5.059840 6.156715 4.243137 15 C 3.452847 2.502795 2.772862 2.726045 1.526397 16 H 3.796806 2.795698 2.622752 3.131733 2.170304 17 H 4.302023 3.462608 3.793049 3.714697 2.178049 18 H 3.700598 2.703851 3.069329 2.471349 2.155567 19 O 2.579822 2.345080 3.310569 2.594867 1.427841 20 H 3.507625 3.185129 4.059330 3.408643 1.963004 21 O 6.387858 6.268521 6.462119 7.149760 5.028136 22 O 7.020958 6.716274 6.793166 7.547555 5.423008 6 7 8 9 10 6 C 0.000000 7 H 1.093470 0.000000 8 H 1.092968 1.756870 0.000000 9 C 1.524173 2.149868 2.149468 0.000000 10 H 2.162272 3.059652 2.520902 1.092214 0.000000 11 H 2.169096 2.488718 3.062283 1.090324 1.764688 12 C 2.502684 2.750107 2.699436 1.514021 2.128540 13 H 2.797835 3.167549 2.546023 2.169620 2.473023 14 H 2.775673 2.574450 3.053549 2.171206 3.054120 15 C 2.538744 2.790475 3.458301 3.085779 3.403340 16 H 2.773854 2.582233 3.756903 3.394737 3.992566 17 H 2.829360 3.214363 3.810390 2.794827 2.972844 18 H 3.479491 3.760571 4.271263 4.095306 4.256348 19 O 2.430883 3.357853 2.639904 3.032238 2.711813 20 H 2.726982 3.699718 3.099846 2.824921 2.281146 21 O 3.788806 4.088520 4.048023 2.444854 2.665013 22 O 4.305144 4.413805 4.824328 2.941137 3.332165 11 12 13 14 15 11 H 0.000000 12 C 2.122406 0.000000 13 H 3.046515 1.089453 0.000000 14 H 2.491090 1.089772 1.782363 0.000000 15 C 2.807499 4.495869 5.102942 4.710847 0.000000 16 H 2.976590 4.602907 5.302117 4.561969 1.090464 17 H 2.267013 4.231504 4.953258 4.561884 1.091447 18 H 3.833024 5.542882 6.095882 5.793371 1.089299 19 O 3.482307 4.375699 4.503989 4.997732 2.419054 20 H 3.129386 4.228429 4.467339 4.956854 2.496709 21 O 2.663657 1.445677 2.011283 2.054406 5.394611 22 O 2.646832 2.273816 3.138712 2.441328 5.435099 16 17 18 19 20 16 H 0.000000 17 H 1.762555 0.000000 18 H 1.769796 1.764724 0.000000 19 O 3.368320 2.696487 2.676592 0.000000 20 H 3.518475 2.365091 2.805242 0.957465 0.000000 21 O 5.550434 4.867917 6.413890 5.306384 4.929419 22 O 5.438595 4.791446 6.451761 5.865892 5.416311 21 22 21 O 0.000000 22 O 1.300992 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 -2.974691 -1.750934 -0.252542 2 6 0 -2.974169 -0.718592 -0.601370 3 1 0 -2.908300 -0.718403 -1.689379 4 1 0 -3.916652 -0.257993 -0.308385 5 6 0 -1.806059 0.042911 0.009129 6 6 0 -0.489504 -0.642250 -0.394226 7 1 0 -0.423737 -0.649753 -1.485690 8 1 0 -0.555239 -1.684578 -0.072030 9 6 0 0.773860 -0.014638 0.182940 10 1 0 0.712864 0.029766 1.272545 11 1 0 0.910000 1.001952 -0.186947 12 6 0 1.998946 -0.819787 -0.195424 13 1 0 1.969560 -1.824558 0.224670 14 1 0 2.132126 -0.876039 -1.275564 15 6 0 -1.841675 1.506235 -0.423654 16 1 0 -1.693814 1.598497 -1.500101 17 1 0 -1.062532 2.089196 0.070663 18 1 0 -2.805202 1.944792 -0.167033 19 8 0 -1.993658 -0.050736 1.421491 20 1 0 -1.421885 0.581667 1.857246 21 8 0 3.201847 -0.240697 0.359251 22 8 0 3.550450 0.840571 -0.274719 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5853204 0.6410359 0.6227637 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 480.6369733196 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 = 480.6224984130 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002918 0.000438 0.000660 Ang= -0.35 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) = -462.045617821 A.U. after 15 cycles NFock= 15 Conv=0.21D-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 0.000020171 -0.000077706 0.000033025 2 6 0.000106463 0.000054600 0.000088373 3 1 0.000038631 0.000038991 -0.000037930 4 1 -0.000041462 0.000054054 0.000069265 5 6 0.000039100 0.000107220 0.000201077 6 6 0.000123066 -0.000015200 -0.000152447 7 1 0.000014989 0.000023226 -0.000079120 8 1 -0.000079161 -0.000039820 0.000023658 9 6 -0.000021554 0.000010070 -0.000025635 10 1 0.000009664 0.000059864 0.000124532 11 1 0.000043812 -0.000006160 -0.000000007 12 6 0.000057292 0.000130817 0.000008114 13 1 0.000074319 -0.000024259 0.000051954 14 1 -0.000051096 -0.000009640 -0.000120373 15 6 -0.000048842 -0.000026869 -0.000025816 16 1 0.000022845 -0.000015707 -0.000071612 17 1 -0.000024515 0.000004777 0.000067022 18 1 -0.000101997 -0.000002057 0.000005770 19 8 -0.000144121 -0.000218273 -0.000222150 20 1 0.000123629 0.000147314 -0.000026542 21 8 -0.000156755 -0.000666270 0.000451347 22 8 -0.000004479 0.000471029 -0.000362505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666270 RMS 0.000146994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568813 RMS 0.000094940 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-05 DEPred=-1.77D-05 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 5.3078D-01 1.8264D-01 Trust test= 7.33D-01 RLast= 6.09D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00291 0.00342 0.00378 0.00451 Eigenvalues --- 0.00838 0.01126 0.03345 0.03749 0.04333 Eigenvalues --- 0.04768 0.04864 0.04930 0.05364 0.05452 Eigenvalues --- 0.05578 0.05589 0.05666 0.06280 0.06719 Eigenvalues --- 0.08125 0.08698 0.11681 0.11940 0.12412 Eigenvalues --- 0.13735 0.15874 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16137 0.16329 0.17058 Eigenvalues --- 0.21585 0.22148 0.23573 0.26278 0.28211 Eigenvalues --- 0.28640 0.29564 0.29732 0.30635 0.33787 Eigenvalues --- 0.33916 0.33988 0.34149 0.34158 0.34218 Eigenvalues --- 0.34274 0.34321 0.34335 0.34366 0.34388 Eigenvalues --- 0.34694 0.37278 0.39224 0.53962 0.56546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.01764637D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75764 0.21448 0.02788 Iteration 1 RMS(Cart)= 0.00563859 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00008 -0.00015 0.00046 0.00031 2.05951 R2 2.05980 0.00004 -0.00012 0.00030 0.00019 2.05999 R3 2.05821 0.00008 -0.00011 0.00036 0.00026 2.05847 R4 2.87653 -0.00019 -0.00060 0.00046 -0.00014 2.87639 R5 2.90641 0.00006 -0.00023 0.00033 0.00011 2.90651 R6 2.88447 -0.00003 -0.00059 0.00081 0.00022 2.88469 R7 2.69823 -0.00024 0.00031 -0.00089 -0.00058 2.69765 R8 2.06636 0.00008 -0.00011 0.00038 0.00027 2.06663 R9 2.06541 0.00005 -0.00021 0.00047 0.00027 2.06568 R10 2.88027 -0.00001 -0.00022 0.00027 0.00005 2.88032 R11 2.06399 0.00013 -0.00019 0.00060 0.00042 2.06441 R12 2.06041 0.00000 -0.00022 0.00042 0.00020 2.06061 R13 2.86109 -0.00002 -0.00056 0.00086 0.00030 2.86138 R14 2.05877 0.00004 -0.00011 0.00028 0.00017 2.05893 R15 2.05937 0.00011 -0.00032 0.00079 0.00047 2.05984 R16 2.73193 -0.00018 0.00057 -0.00121 -0.00065 2.73129 R17 2.06068 0.00007 -0.00011 0.00037 0.00026 2.06094 R18 2.06254 0.00001 -0.00022 0.00044 0.00022 2.06276 R19 2.05848 0.00009 -0.00013 0.00043 0.00031 2.05878 R20 1.80935 0.00016 -0.00013 0.00050 0.00036 1.80971 R21 2.45852 0.00057 0.00064 -0.00011 0.00052 2.45904 A1 1.89624 0.00004 0.00016 -0.00001 0.00015 1.89639 A2 1.89032 0.00003 0.00015 -0.00011 0.00005 1.89037 A3 1.92402 -0.00001 -0.00029 0.00045 0.00016 1.92418 A4 1.89730 0.00006 0.00013 0.00008 0.00020 1.89750 A5 1.93250 -0.00006 -0.00009 -0.00011 -0.00020 1.93230 A6 1.92261 -0.00006 -0.00005 -0.00029 -0.00035 1.92226 A7 1.90588 -0.00005 -0.00006 -0.00014 -0.00020 1.90568 A8 1.92621 -0.00008 -0.00021 0.00011 -0.00010 1.92611 A9 1.83701 0.00001 -0.00040 0.00013 -0.00028 1.83674 A10 1.95271 0.00016 0.00072 -0.00017 0.00054 1.95325 A11 1.92055 -0.00005 0.00006 -0.00035 -0.00029 1.92026 A12 1.91800 0.00000 -0.00018 0.00044 0.00027 1.91827 A13 1.89264 0.00002 0.00002 0.00062 0.00064 1.89328 A14 1.87135 -0.00011 -0.00015 -0.00087 -0.00102 1.87033 A15 2.01173 0.00007 0.00032 -0.00064 -0.00032 2.01141 A16 1.86641 0.00002 0.00010 0.00005 0.00015 1.86656 A17 1.90811 0.00000 0.00011 0.00049 0.00060 1.90871 A18 1.90807 0.00000 -0.00041 0.00037 -0.00004 1.90803 A19 1.92647 0.00007 0.00004 0.00029 0.00033 1.92680 A20 1.93795 0.00005 0.00022 -0.00015 0.00007 1.93802 A21 1.93595 -0.00014 -0.00011 -0.00040 -0.00051 1.93544 A22 1.88336 -0.00004 0.00032 -0.00063 -0.00031 1.88305 A23 1.89243 0.00003 -0.00015 0.00028 0.00013 1.89256 A24 1.88601 0.00004 -0.00032 0.00062 0.00029 1.88630 A25 1.95225 0.00009 0.00013 0.00037 0.00050 1.95275 A26 1.95415 -0.00006 0.00020 -0.00050 -0.00030 1.95385 A27 1.94376 -0.00007 -0.00054 0.00040 -0.00014 1.94362 A28 1.91546 0.00000 0.00039 -0.00036 0.00003 1.91549 A29 1.81721 -0.00005 0.00014 -0.00090 -0.00075 1.81646 A30 1.87473 0.00009 -0.00034 0.00100 0.00066 1.87539 A31 1.93675 -0.00002 -0.00016 0.00021 0.00005 1.93679 A32 1.94655 -0.00001 0.00013 -0.00033 -0.00020 1.94635 A33 1.91751 -0.00005 -0.00028 0.00015 -0.00012 1.91739 A34 1.88083 0.00004 0.00020 -0.00001 0.00020 1.88103 A35 1.89487 0.00002 0.00003 0.00002 0.00006 1.89493 A36 1.88568 0.00002 0.00008 -0.00004 0.00003 1.88571 A37 1.90540 -0.00020 -0.00080 0.00014 -0.00066 1.90475 A38 1.94863 -0.00042 -0.00058 -0.00079 -0.00137 1.94725 D1 1.03622 -0.00007 0.00069 -0.00351 -0.00282 1.03340 D2 -3.09357 0.00004 0.00141 -0.00376 -0.00235 -3.09591 D3 -1.02506 0.00001 0.00086 -0.00310 -0.00224 -1.02729 D4 -1.06260 -0.00008 0.00073 -0.00372 -0.00298 -1.06559 D5 1.09079 0.00004 0.00145 -0.00396 -0.00251 1.08829 D6 -3.12388 0.00000 0.00091 -0.00331 -0.00240 -3.12628 D7 3.12136 -0.00007 0.00067 -0.00355 -0.00288 3.11847 D8 -1.00843 0.00004 0.00139 -0.00380 -0.00241 -1.01084 D9 1.06008 0.00000 0.00084 -0.00314 -0.00230 1.05778 D10 1.02947 0.00001 0.00421 0.00319 0.00740 1.03687 D11 -0.98012 0.00003 0.00417 0.00327 0.00743 -0.97269 D12 -3.10877 0.00007 0.00460 0.00386 0.00846 -3.10031 D13 -1.10812 0.00004 0.00405 0.00327 0.00731 -1.10081 D14 -3.11771 0.00006 0.00400 0.00334 0.00734 -3.11037 D15 1.03683 0.00010 0.00443 0.00394 0.00837 1.04520 D16 3.03762 -0.00003 0.00373 0.00307 0.00680 3.04442 D17 1.02802 -0.00001 0.00368 0.00315 0.00683 1.03485 D18 -1.10062 0.00003 0.00411 0.00374 0.00786 -1.09277 D19 -1.12932 -0.00002 -0.00165 -0.00277 -0.00442 -1.13374 D20 3.05668 -0.00005 -0.00189 -0.00268 -0.00456 3.05212 D21 0.96628 -0.00003 -0.00189 -0.00251 -0.00440 0.96189 D22 0.99663 -0.00003 -0.00139 -0.00299 -0.00438 0.99225 D23 -1.10055 -0.00006 -0.00162 -0.00290 -0.00452 -1.10507 D24 3.09224 -0.00004 -0.00162 -0.00273 -0.00436 3.08788 D25 3.13554 0.00002 -0.00094 -0.00325 -0.00418 3.13135 D26 1.03836 -0.00001 -0.00117 -0.00315 -0.00433 1.03403 D27 -1.05204 0.00000 -0.00117 -0.00299 -0.00416 -1.05621 D28 -2.90009 0.00001 -0.00027 0.00076 0.00049 -2.89960 D29 1.33173 0.00009 -0.00001 0.00104 0.00103 1.33276 D30 -0.82608 -0.00008 -0.00084 0.00119 0.00036 -0.82572 D31 0.97438 -0.00007 0.00013 -0.00707 -0.00694 0.96744 D32 -1.11347 -0.00010 -0.00044 -0.00637 -0.00681 -1.12028 D33 3.07229 -0.00008 -0.00010 -0.00679 -0.00689 3.06540 D34 3.11108 0.00001 0.00047 -0.00633 -0.00586 3.10522 D35 1.02323 -0.00002 -0.00010 -0.00563 -0.00573 1.01750 D36 -1.07420 -0.00001 0.00024 -0.00605 -0.00581 -1.08001 D37 -1.13439 0.00003 0.00042 -0.00578 -0.00536 -1.13975 D38 3.06094 0.00000 -0.00015 -0.00508 -0.00523 3.05571 D39 0.96351 0.00001 0.00018 -0.00549 -0.00531 0.95820 D40 -1.10543 -0.00003 0.00036 -0.00193 -0.00156 -1.10699 D41 1.05290 -0.00001 0.00112 -0.00250 -0.00139 1.05152 D42 -3.13088 0.00001 0.00044 -0.00129 -0.00085 -3.13174 D43 1.01261 -0.00002 0.00024 -0.00164 -0.00139 1.01122 D44 -3.11225 0.00000 0.00100 -0.00221 -0.00121 -3.11346 D45 -1.01285 0.00002 0.00032 -0.00100 -0.00068 -1.01353 D46 3.04969 -0.00003 0.00037 -0.00190 -0.00153 3.04817 D47 -1.07517 -0.00001 0.00113 -0.00247 -0.00135 -1.07651 D48 1.02423 0.00001 0.00045 -0.00126 -0.00081 1.02342 D49 -1.29248 0.00006 -0.00112 0.00390 0.00279 -1.28969 D50 2.88401 0.00002 -0.00108 0.00380 0.00272 2.88673 D51 0.85311 0.00000 -0.00144 0.00420 0.00276 0.85587 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.020288 0.001800 NO RMS Displacement 0.005641 0.001200 NO Predicted change in Energy=-3.873385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970033 -1.765435 -0.228436 2 6 0 -2.980420 -0.734938 -0.583026 3 1 0 -2.925234 -0.740225 -1.671718 4 1 0 -3.923248 -0.279286 -0.283000 5 6 0 -1.812011 0.038509 0.011492 6 6 0 -0.494783 -0.641898 -0.397881 7 1 0 -0.434179 -0.651098 -1.489775 8 1 0 -0.555572 -1.683957 -0.073367 9 6 0 0.768721 -0.008789 0.173009 10 1 0 0.709930 0.042620 1.262650 11 1 0 0.902724 1.005776 -0.203477 12 6 0 1.993987 -0.815101 -0.202919 13 1 0 1.967762 -1.816911 0.224619 14 1 0 2.123941 -0.878982 -1.283278 15 6 0 -1.860942 1.498372 -0.431963 16 1 0 -1.718638 1.583838 -1.509858 17 1 0 -1.084069 2.090910 0.054742 18 1 0 -2.826853 1.931314 -0.174087 19 8 0 -1.986890 -0.046051 1.425749 20 1 0 -1.415523 0.593777 1.851503 21 8 0 3.197169 -0.230653 0.344589 22 8 0 3.539507 0.848534 -0.296863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089846 0.000000 3 H 1.770910 1.090102 0.000000 4 H 1.766419 1.089293 1.771168 0.000000 5 C 2.157034 1.522121 2.163074 2.155236 0.000000 6 C 2.723583 2.494258 2.745799 3.449501 1.538060 7 H 3.043563 2.704176 2.499280 3.710547 2.151228 8 H 2.420807 2.653352 3.010091 3.654900 2.133713 9 C 4.150331 3.892935 4.193247 4.721831 2.586214 10 H 4.362857 4.198786 4.736853 4.894793 2.815244 11 H 4.762192 4.272347 4.456177 4.994769 2.889914 12 C 5.054233 4.989552 5.134365 5.941985 3.906436 13 H 4.958803 5.129080 5.356935 6.109498 4.216004 14 H 5.277031 5.154183 5.065995 6.158627 4.243812 15 C 3.453106 2.502743 2.771466 2.726786 1.526514 16 H 3.798112 2.797827 2.623612 3.136354 2.170545 17 H 4.302144 3.462414 3.792872 3.713871 2.178100 18 H 3.699920 2.701799 3.064262 2.469959 2.155703 19 O 2.580538 2.344535 3.310085 2.593010 1.427534 20 H 3.508352 3.184545 4.058556 3.406910 1.962439 21 O 6.381088 6.267167 6.465985 7.148187 5.027453 22 O 7.015100 6.715558 6.797592 7.547509 5.421252 6 7 8 9 10 6 C 0.000000 7 H 1.093613 0.000000 8 H 1.093110 1.757198 0.000000 9 C 1.524201 2.150437 2.149568 0.000000 10 H 2.162698 3.060404 2.523391 1.092436 0.000000 11 H 2.169251 2.487389 3.062387 1.090430 1.764756 12 C 2.502396 2.752977 2.696654 1.514179 2.128938 13 H 2.798623 3.172946 2.544344 2.170177 2.473359 14 H 2.774501 2.576538 3.048222 2.171320 3.054591 15 C 2.539352 2.788340 3.458294 3.090736 3.405923 16 H 2.772763 2.577824 3.754292 3.399331 3.995009 17 H 2.832025 3.213487 3.813835 2.802776 2.978753 18 H 3.479951 3.758295 4.270720 4.100321 4.259133 19 O 2.430441 3.358165 2.641734 3.027233 2.703203 20 H 2.726607 3.698228 3.103661 2.819814 2.273339 21 O 3.788258 4.090030 4.045966 2.444590 2.665308 22 O 4.301987 4.411589 4.820076 2.938203 3.329877 11 12 13 14 15 11 H 0.000000 12 C 2.122839 0.000000 13 H 3.047151 1.089541 0.000000 14 H 2.491918 1.090021 1.782654 0.000000 15 C 2.816506 4.501677 5.106973 4.717610 0.000000 16 H 2.985352 4.609401 5.306886 4.569708 1.090602 17 H 2.278496 4.240957 4.961209 4.571858 1.091565 18 H 3.842816 5.548345 6.098893 5.799865 1.089460 19 O 3.480027 4.369368 4.496436 4.993149 2.419131 20 H 3.125212 4.222599 4.461478 4.952139 2.496179 21 O 2.663383 1.445334 2.010484 2.054775 5.401578 22 O 2.643117 2.272695 3.137981 2.441548 5.441083 16 17 18 19 20 16 H 0.000000 17 H 1.762888 0.000000 18 H 1.770075 1.764973 0.000000 19 O 3.368425 2.694689 2.678617 0.000000 20 H 3.517222 2.362122 2.807824 0.957658 0.000000 21 O 5.558462 4.878798 6.421212 5.298816 4.922133 22 O 5.446110 4.800477 6.458949 5.857366 5.406727 21 22 21 O 0.000000 22 O 1.301269 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 -2.967432 -1.756457 -0.246425 2 6 0 -2.973737 -0.723749 -0.594617 3 1 0 -2.914356 -0.722402 -1.683100 4 1 0 -3.916516 -0.267472 -0.295387 5 6 0 -1.805605 0.042876 0.009208 6 6 0 -0.488599 -0.638464 -0.399327 7 1 0 -0.423797 -0.641025 -1.491015 8 1 0 -0.553383 -1.682358 -0.081556 9 6 0 0.774351 -0.012279 0.180362 10 1 0 0.711482 0.032499 1.270068 11 1 0 0.912477 1.004251 -0.189269 12 6 0 1.998935 -0.819485 -0.195868 13 1 0 1.968421 -1.823865 0.225308 14 1 0 2.132897 -0.876982 -1.276097 15 6 0 -1.848979 1.505597 -0.425317 16 1 0 -1.702284 1.597396 -1.502102 17 1 0 -1.072438 2.093028 0.068062 18 1 0 -2.814738 1.939488 -0.168467 19 8 0 -1.986173 -0.050025 1.422226 20 1 0 -1.414774 0.585620 1.854160 21 8 0 3.201524 -0.241655 0.359903 22 8 0 3.549179 0.840593 -0.273482 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5856699 0.6413173 0.6229887 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 480.6721747062 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 = 480.6577023847 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 -0.000312 -0.000310 Ang= 0.06 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) = -462.045621196 A.U. after 14 cycles NFock= 14 Conv=0.20D-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 0.000008776 0.000032374 -0.000003037 2 6 0.000018935 0.000035096 0.000009551 3 1 0.000015484 0.000008743 0.000014836 4 1 0.000022386 0.000009801 0.000008625 5 6 -0.000000947 0.000039853 0.000037168 6 6 0.000048540 -0.000068036 -0.000044368 7 1 0.000008399 0.000015400 0.000037649 8 1 0.000013103 0.000028245 -0.000006077 9 6 -0.000026633 -0.000002603 -0.000018578 10 1 0.000024032 -0.000024242 -0.000044403 11 1 0.000018913 -0.000043859 -0.000004740 12 6 -0.000040790 0.000006978 0.000021697 13 1 -0.000054517 0.000010674 -0.000001684 14 1 -0.000014316 0.000003303 0.000046880 15 6 -0.000022400 -0.000034749 -0.000016512 16 1 -0.000004321 -0.000020490 0.000030333 17 1 -0.000001761 -0.000034119 0.000008222 18 1 0.000011955 -0.000009718 0.000000644 19 8 -0.000043914 -0.000006494 0.000002857 20 1 -0.000031141 -0.000005973 -0.000042656 21 8 -0.000089342 -0.000312590 0.000143609 22 8 0.000139560 0.000372404 -0.000180015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372404 RMS 0.000073790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434479 RMS 0.000050559 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= -3.38D-06 DEPred=-3.87D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 5.3078D-01 1.0036D-01 Trust test= 8.71D-01 RLast= 3.35D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.00292 0.00343 0.00416 0.00454 Eigenvalues --- 0.00812 0.01121 0.03471 0.03752 0.04334 Eigenvalues --- 0.04766 0.04898 0.04936 0.05372 0.05456 Eigenvalues --- 0.05576 0.05589 0.05667 0.06236 0.06841 Eigenvalues --- 0.08122 0.08726 0.11673 0.11940 0.12380 Eigenvalues --- 0.13946 0.15869 0.15995 0.16000 0.16000 Eigenvalues --- 0.16007 0.16019 0.16152 0.16207 0.17179 Eigenvalues --- 0.21515 0.22149 0.23652 0.26316 0.28448 Eigenvalues --- 0.29019 0.29597 0.30515 0.31112 0.33881 Eigenvalues --- 0.33974 0.34089 0.34132 0.34201 0.34266 Eigenvalues --- 0.34300 0.34329 0.34359 0.34385 0.34389 Eigenvalues --- 0.35131 0.37710 0.39068 0.52759 0.57491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.50788225D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83879 0.11463 0.03612 0.01045 Iteration 1 RMS(Cart)= 0.00242084 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00003 -0.00008 0.00006 -0.00001 2.05950 R2 2.05999 -0.00001 -0.00005 0.00005 0.00001 2.06000 R3 2.05847 -0.00001 -0.00006 0.00008 0.00002 2.05849 R4 2.87639 -0.00011 -0.00010 -0.00019 -0.00029 2.87610 R5 2.90651 0.00004 -0.00009 0.00028 0.00019 2.90670 R6 2.88469 -0.00010 -0.00016 -0.00005 -0.00022 2.88448 R7 2.69765 -0.00003 0.00017 -0.00031 -0.00014 2.69751 R8 2.06663 -0.00004 -0.00006 0.00002 -0.00004 2.06659 R9 2.06568 -0.00003 -0.00008 0.00006 -0.00002 2.06566 R10 2.88032 -0.00005 -0.00006 -0.00003 -0.00009 2.88023 R11 2.06441 -0.00005 -0.00010 0.00007 -0.00003 2.06437 R12 2.06061 -0.00004 -0.00007 0.00002 -0.00005 2.06057 R13 2.86138 -0.00010 -0.00016 -0.00003 -0.00019 2.86119 R14 2.05893 -0.00001 -0.00005 0.00006 0.00002 2.05895 R15 2.05984 -0.00005 -0.00014 0.00011 -0.00003 2.05981 R16 2.73129 0.00005 0.00023 -0.00020 0.00003 2.73131 R17 2.06094 -0.00003 -0.00006 0.00004 -0.00002 2.06092 R18 2.06276 -0.00002 -0.00007 0.00008 0.00001 2.06277 R19 2.05878 -0.00001 -0.00007 0.00009 0.00003 2.05881 R20 1.80971 -0.00004 -0.00008 0.00009 0.00001 1.80972 R21 2.45904 0.00043 0.00008 0.00062 0.00070 2.45974 A1 1.89639 0.00002 0.00001 0.00010 0.00011 1.89650 A2 1.89037 0.00002 0.00003 0.00005 0.00008 1.89045 A3 1.92418 -0.00001 -0.00008 0.00007 -0.00001 1.92417 A4 1.89750 0.00002 0.00000 0.00014 0.00014 1.89764 A5 1.93230 -0.00002 0.00001 -0.00013 -0.00011 1.93219 A6 1.92226 -0.00003 0.00004 -0.00023 -0.00020 1.92206 A7 1.90568 0.00002 0.00003 -0.00002 0.00001 1.90568 A8 1.92611 -0.00001 0.00000 -0.00030 -0.00030 1.92581 A9 1.83674 -0.00002 -0.00003 -0.00016 -0.00020 1.83654 A10 1.95325 -0.00002 0.00003 -0.00006 -0.00003 1.95322 A11 1.92026 0.00004 0.00005 0.00040 0.00045 1.92071 A12 1.91827 0.00000 -0.00008 0.00014 0.00006 1.91833 A13 1.89328 0.00000 -0.00010 0.00007 -0.00004 1.89325 A14 1.87033 0.00001 0.00015 -0.00007 0.00007 1.87041 A15 2.01141 0.00000 0.00007 -0.00011 -0.00005 2.01137 A16 1.86656 0.00000 0.00001 0.00008 0.00010 1.86665 A17 1.90871 -0.00002 -0.00007 -0.00020 -0.00027 1.90844 A18 1.90803 0.00001 -0.00005 0.00025 0.00020 1.90823 A19 1.92680 0.00002 -0.00005 0.00030 0.00026 1.92705 A20 1.93802 0.00001 0.00003 0.00001 0.00004 1.93806 A21 1.93544 -0.00001 0.00005 -0.00020 -0.00015 1.93529 A22 1.88305 0.00001 0.00011 0.00001 0.00013 1.88318 A23 1.89256 -0.00001 -0.00004 -0.00006 -0.00010 1.89246 A24 1.88630 -0.00001 -0.00010 -0.00007 -0.00017 1.88613 A25 1.95275 -0.00005 -0.00003 -0.00019 -0.00022 1.95253 A26 1.95385 -0.00001 0.00010 -0.00030 -0.00020 1.95365 A27 1.94362 0.00003 -0.00011 0.00027 0.00015 1.94377 A28 1.91549 0.00002 0.00009 -0.00009 0.00000 1.91549 A29 1.81646 0.00003 0.00012 0.00014 0.00026 1.81672 A30 1.87539 -0.00001 -0.00017 0.00023 0.00006 1.87545 A31 1.93679 -0.00002 -0.00004 -0.00004 -0.00008 1.93671 A32 1.94635 -0.00004 0.00005 -0.00030 -0.00025 1.94610 A33 1.91739 0.00001 -0.00004 0.00007 0.00003 1.91743 A34 1.88103 0.00003 0.00001 0.00012 0.00013 1.88116 A35 1.89493 0.00001 0.00000 0.00009 0.00009 1.89502 A36 1.88571 0.00002 0.00002 0.00007 0.00009 1.88581 A37 1.90475 -0.00005 -0.00009 -0.00024 -0.00032 1.90442 A38 1.94725 0.00010 0.00003 0.00013 0.00016 1.94742 D1 1.03340 0.00002 0.00061 -0.00063 -0.00002 1.03338 D2 -3.09591 0.00000 0.00067 -0.00092 -0.00025 -3.09616 D3 -1.02729 -0.00002 0.00056 -0.00100 -0.00044 -1.02773 D4 -1.06559 0.00002 0.00064 -0.00072 -0.00008 -1.06566 D5 1.08829 0.00000 0.00071 -0.00101 -0.00031 1.08798 D6 -3.12628 -0.00002 0.00059 -0.00109 -0.00050 -3.12678 D7 3.11847 0.00002 0.00061 -0.00066 -0.00005 3.11843 D8 -1.01084 0.00000 0.00068 -0.00095 -0.00028 -1.01112 D9 1.05778 -0.00002 0.00056 -0.00103 -0.00047 1.05731 D10 1.03687 0.00000 -0.00037 -0.00259 -0.00295 1.03392 D11 -0.97269 -0.00002 -0.00041 -0.00268 -0.00309 -0.97578 D12 -3.10031 -0.00003 -0.00049 -0.00287 -0.00336 -3.10367 D13 -1.10081 0.00001 -0.00041 -0.00215 -0.00256 -1.10337 D14 -3.11037 0.00000 -0.00045 -0.00224 -0.00270 -3.11307 D15 1.04520 -0.00002 -0.00054 -0.00244 -0.00298 1.04222 D16 3.04442 0.00000 -0.00037 -0.00257 -0.00294 3.04148 D17 1.03485 -0.00001 -0.00040 -0.00266 -0.00307 1.03178 D18 -1.09277 -0.00003 -0.00049 -0.00286 -0.00335 -1.09611 D19 -1.13374 -0.00001 0.00049 -0.00109 -0.00060 -1.13434 D20 3.05212 -0.00001 0.00048 -0.00102 -0.00054 3.05158 D21 0.96189 -0.00001 0.00045 -0.00096 -0.00052 0.96137 D22 0.99225 -0.00002 0.00056 -0.00138 -0.00082 0.99143 D23 -1.10507 -0.00001 0.00054 -0.00130 -0.00076 -1.10583 D24 3.08788 -0.00001 0.00051 -0.00125 -0.00074 3.08714 D25 3.13135 0.00002 0.00058 -0.00081 -0.00023 3.13113 D26 1.03403 0.00003 0.00057 -0.00073 -0.00016 1.03387 D27 -1.05621 0.00003 0.00053 -0.00068 -0.00014 -1.05635 D28 -2.89960 0.00003 -0.00016 0.00138 0.00122 -2.89838 D29 1.33276 0.00000 -0.00020 0.00130 0.00110 1.33385 D30 -0.82572 0.00001 -0.00022 0.00101 0.00079 -0.82493 D31 0.96744 0.00002 0.00122 -0.00190 -0.00068 0.96677 D32 -1.12028 0.00000 0.00109 -0.00212 -0.00103 -1.12131 D33 3.06540 0.00001 0.00117 -0.00190 -0.00074 3.06466 D34 3.10522 0.00001 0.00108 -0.00204 -0.00097 3.10425 D35 1.01750 -0.00002 0.00095 -0.00226 -0.00132 1.01618 D36 -1.08001 0.00000 0.00102 -0.00205 -0.00103 -1.08104 D37 -1.13975 0.00001 0.00102 -0.00191 -0.00089 -1.14064 D38 3.05571 -0.00002 0.00089 -0.00213 -0.00124 3.05447 D39 0.95820 0.00000 0.00097 -0.00192 -0.00095 0.95725 D40 -1.10699 0.00001 0.00030 -0.00118 -0.00088 -1.10787 D41 1.05152 -0.00002 0.00048 -0.00167 -0.00120 1.05032 D42 -3.13174 -0.00002 0.00025 -0.00140 -0.00115 -3.13289 D43 1.01122 0.00002 0.00025 -0.00097 -0.00072 1.01050 D44 -3.11346 -0.00001 0.00042 -0.00146 -0.00104 -3.11450 D45 -1.01353 -0.00001 0.00019 -0.00119 -0.00100 -1.01452 D46 3.04817 0.00001 0.00030 -0.00102 -0.00072 3.04745 D47 -1.07651 -0.00001 0.00048 -0.00151 -0.00104 -1.07755 D48 1.02342 -0.00001 0.00025 -0.00124 -0.00100 1.02242 D49 -1.28969 0.00000 -0.00070 0.00221 0.00150 -1.28819 D50 2.88673 0.00003 -0.00068 0.00221 0.00153 2.88826 D51 0.85587 0.00000 -0.00076 0.00215 0.00139 0.85726 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.009363 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-5.540996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970632 -1.765068 -0.231162 2 6 0 -2.980172 -0.734148 -0.584521 3 1 0 -2.923874 -0.738030 -1.673164 4 1 0 -3.922963 -0.278249 -0.284709 5 6 0 -1.812065 0.037916 0.011989 6 6 0 -0.494695 -0.642709 -0.396944 7 1 0 -0.434491 -0.653332 -1.488826 8 1 0 -0.554949 -1.684321 -0.070929 9 6 0 0.768776 -0.008110 0.172238 10 1 0 0.710457 0.045860 1.261762 11 1 0 0.902739 1.005481 -0.206803 12 6 0 1.993884 -0.815188 -0.202146 13 1 0 1.968009 -1.815678 0.228515 14 1 0 2.122705 -0.882421 -1.282423 15 6 0 -1.860012 1.498064 -0.430237 16 1 0 -1.715969 1.584351 -1.507824 17 1 0 -1.083677 2.089798 0.058309 18 1 0 -2.826221 1.931026 -0.173456 19 8 0 -1.988895 -0.047902 1.425850 20 1 0 -1.418367 0.591977 1.852669 21 8 0 3.197491 -0.228756 0.342333 22 8 0 3.538268 0.849766 -0.301817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089839 0.000000 3 H 1.770977 1.090105 0.000000 4 H 1.766474 1.089305 1.771266 0.000000 5 C 2.156885 1.521966 2.162858 2.154966 0.000000 6 C 2.723497 2.494222 2.745676 3.449412 1.538161 7 H 3.041330 2.702738 2.497636 3.709450 2.151274 8 H 2.422338 2.654866 3.012380 3.655989 2.133850 9 C 4.151241 3.892869 4.192131 4.721672 2.586221 10 H 4.365628 4.199752 4.736733 4.895426 2.815158 11 H 4.762304 4.271531 4.453427 4.994139 2.890365 12 C 5.054654 4.989390 5.133633 5.941733 3.906262 13 H 4.960247 5.129838 5.358007 6.109881 4.215644 14 H 5.275063 5.152515 5.063743 6.157154 4.243222 15 C 3.452700 2.502266 2.770702 2.726212 1.526400 16 H 3.797716 2.797523 2.622942 3.136257 2.170374 17 H 4.301672 3.461877 3.792220 3.713064 2.177823 18 H 3.699364 2.701079 3.063090 2.469031 2.155637 19 O 2.580340 2.344174 3.309736 2.592236 1.427458 20 H 3.508210 3.183981 4.057951 3.405683 1.962164 21 O 6.382389 6.267216 6.464728 7.148181 5.027513 22 O 7.014850 6.714072 6.794186 7.546036 5.420667 6 7 8 9 10 6 C 0.000000 7 H 1.093593 0.000000 8 H 1.093102 1.757237 0.000000 9 C 1.524153 2.150185 2.149665 0.000000 10 H 2.162828 3.060313 2.524053 1.092418 0.000000 11 H 2.169218 2.486650 3.062409 1.090406 1.764802 12 C 2.502143 2.752952 2.696137 1.514076 2.128759 13 H 2.798566 3.173691 2.544060 2.169937 2.472724 14 H 2.773503 2.575720 3.046406 2.171078 3.054346 15 C 2.539313 2.789486 3.458304 3.089024 3.402804 16 H 2.772248 2.578715 3.754577 3.395953 3.990627 17 H 2.832092 3.215561 3.813165 2.801032 2.974037 18 H 3.479953 3.758920 4.270823 4.099239 4.256971 19 O 2.430845 3.358282 2.640911 3.029501 2.705960 20 H 2.727339 3.699243 3.102781 2.822685 2.275809 21 O 3.788156 4.089584 4.046017 2.444642 2.665727 22 O 4.301316 4.410341 4.819681 2.937816 3.329798 11 12 13 14 15 11 H 0.000000 12 C 2.122605 0.000000 13 H 3.046841 1.089550 0.000000 14 H 2.491876 1.090006 1.782647 0.000000 15 C 2.815201 4.500631 5.105741 4.717517 0.000000 16 H 2.980835 4.607124 5.305353 4.568499 1.090590 17 H 2.278569 4.240066 4.959284 4.573022 1.091569 18 H 3.842251 5.547606 6.097871 5.799756 1.089474 19 O 3.483780 4.370541 4.496191 4.993637 2.419025 20 H 3.130487 4.224433 4.461191 4.953972 2.495537 21 O 2.662851 1.445348 2.010697 2.054817 5.399732 22 O 2.641834 2.273132 3.138719 2.442515 5.438585 16 17 18 19 20 16 H 0.000000 17 H 1.762964 0.000000 18 H 1.770136 1.765045 0.000000 19 O 3.368261 2.694318 2.678629 0.000000 20 H 3.516573 2.361189 2.807186 0.957665 0.000000 21 O 5.554505 4.876962 6.419954 5.301445 4.925532 22 O 5.440686 4.798931 6.456959 5.860049 5.410776 21 22 21 O 0.000000 22 O 1.301641 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 -2.968233 -1.754834 -0.253115 2 6 0 -2.973157 -0.721167 -0.598450 3 1 0 -2.912008 -0.716729 -1.686830 4 1 0 -3.915930 -0.264811 -0.299280 5 6 0 -1.805456 0.042737 0.009255 6 6 0 -0.488284 -0.638603 -0.399122 7 1 0 -0.423234 -0.640893 -1.490776 8 1 0 -0.553062 -1.682541 -0.081522 9 6 0 0.774497 -0.012231 0.180607 10 1 0 0.711471 0.033418 1.270250 11 1 0 0.913137 1.003881 -0.189907 12 6 0 1.998881 -0.820014 -0.194620 13 1 0 1.968136 -1.823749 0.228095 14 1 0 2.132328 -0.879206 -1.274806 15 6 0 -1.847125 1.506425 -0.421763 16 1 0 -1.698016 1.600681 -1.497991 17 1 0 -1.071240 2.092015 0.074835 18 1 0 -2.813192 1.940251 -0.165904 19 8 0 -1.988852 -0.053574 1.421604 20 1 0 -1.418354 0.581254 1.855938 21 8 0 3.201767 -0.241435 0.359765 22 8 0 3.548593 0.841056 -0.274422 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5854977 0.6413473 0.6230099 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 480.6742605376 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 = 480.6597858004 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000799 0.000124 0.000046 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045621880 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 -0.000001941 0.000019870 -0.000011341 2 6 -0.000019227 -0.000014528 -0.000031798 3 1 -0.000007680 -0.000004495 0.000017676 4 1 0.000020365 -0.000010716 -0.000003485 5 6 -0.000033411 -0.000005402 -0.000045090 6 6 0.000001323 -0.000004178 0.000008224 7 1 -0.000003596 0.000010067 0.000028528 8 1 -0.000002139 0.000026611 -0.000006640 9 6 -0.000007828 -0.000003357 0.000003922 10 1 -0.000002244 -0.000001997 -0.000022727 11 1 -0.000002303 -0.000032165 0.000005118 12 6 -0.000011158 0.000026692 -0.000015034 13 1 -0.000002184 0.000020050 -0.000002098 14 1 0.000000197 -0.000004067 0.000030467 15 6 0.000006078 0.000008135 0.000010848 16 1 -0.000000012 -0.000003574 0.000025943 17 1 -0.000011135 -0.000007389 -0.000009373 18 1 0.000023437 -0.000010299 -0.000004822 19 8 0.000070022 0.000031856 0.000033221 20 1 -0.000030998 -0.000024345 -0.000006072 21 8 0.000003969 -0.000071546 0.000026403 22 8 0.000010463 0.000054775 -0.000031867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071546 RMS 0.000022198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064169 RMS 0.000013851 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.84D-07 DEPred=-5.54D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.07D-02 DXMaxT set to 3.16D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00193 0.00293 0.00343 0.00414 0.00449 Eigenvalues --- 0.00798 0.01104 0.03474 0.03740 0.04419 Eigenvalues --- 0.04761 0.04890 0.04940 0.05356 0.05463 Eigenvalues --- 0.05582 0.05592 0.05666 0.06416 0.07114 Eigenvalues --- 0.08207 0.08745 0.11739 0.11940 0.12361 Eigenvalues --- 0.13929 0.15839 0.15971 0.16000 0.16002 Eigenvalues --- 0.16006 0.16017 0.16152 0.16695 0.17314 Eigenvalues --- 0.21411 0.22302 0.23863 0.26250 0.28476 Eigenvalues --- 0.28960 0.29849 0.30300 0.31885 0.33860 Eigenvalues --- 0.33976 0.34084 0.34132 0.34198 0.34270 Eigenvalues --- 0.34315 0.34339 0.34359 0.34386 0.34528 Eigenvalues --- 0.35267 0.37711 0.39254 0.52239 0.54551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.31341419D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10489 -0.08468 -0.01273 -0.00760 0.00013 Iteration 1 RMS(Cart)= 0.00112141 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 -0.00002 0.00001 -0.00006 -0.00005 2.05944 R2 2.06000 -0.00002 0.00001 -0.00006 -0.00005 2.05995 R3 2.05849 -0.00002 0.00001 -0.00007 -0.00006 2.05843 R4 2.87610 0.00002 -0.00002 0.00007 0.00006 2.87616 R5 2.90670 -0.00003 0.00002 -0.00008 -0.00006 2.90664 R6 2.88448 -0.00002 0.00000 -0.00007 -0.00007 2.88441 R7 2.69751 0.00002 -0.00003 0.00002 -0.00001 2.69750 R8 2.06659 -0.00003 0.00001 -0.00009 -0.00009 2.06650 R9 2.06566 -0.00003 0.00001 -0.00008 -0.00007 2.06559 R10 2.88023 -0.00002 0.00000 -0.00006 -0.00006 2.88017 R11 2.06437 -0.00002 0.00001 -0.00006 -0.00005 2.06432 R12 2.06057 -0.00003 0.00001 -0.00010 -0.00010 2.06047 R13 2.86119 -0.00001 0.00000 -0.00005 -0.00005 2.86114 R14 2.05895 -0.00002 0.00001 -0.00006 -0.00005 2.05890 R15 2.05981 -0.00003 0.00002 -0.00009 -0.00007 2.05974 R16 2.73131 0.00000 -0.00002 -0.00002 -0.00005 2.73127 R17 2.06092 -0.00002 0.00001 -0.00008 -0.00007 2.06085 R18 2.06277 -0.00002 0.00001 -0.00005 -0.00004 2.06273 R19 2.05881 -0.00003 0.00001 -0.00008 -0.00006 2.05874 R20 1.80972 -0.00004 0.00001 -0.00007 -0.00005 1.80967 R21 2.45974 0.00006 0.00007 0.00014 0.00021 2.45996 A1 1.89650 -0.00001 0.00001 -0.00003 -0.00002 1.89648 A2 1.89045 0.00000 0.00001 -0.00003 -0.00003 1.89042 A3 1.92417 0.00000 0.00001 0.00001 0.00003 1.92419 A4 1.89764 0.00000 0.00002 0.00001 0.00002 1.89766 A5 1.93219 0.00001 -0.00001 0.00009 0.00008 1.93227 A6 1.92206 0.00000 -0.00003 -0.00005 -0.00008 1.92199 A7 1.90568 0.00000 0.00000 0.00006 0.00006 1.90574 A8 1.92581 0.00000 -0.00002 0.00009 0.00007 1.92588 A9 1.83654 0.00002 -0.00001 0.00023 0.00021 1.83675 A10 1.95322 0.00000 -0.00002 -0.00007 -0.00009 1.95313 A11 1.92071 -0.00002 0.00004 -0.00023 -0.00019 1.92052 A12 1.91833 0.00000 0.00002 -0.00006 -0.00004 1.91828 A13 1.89325 0.00000 0.00001 -0.00001 -0.00001 1.89324 A14 1.87041 -0.00001 -0.00001 -0.00008 -0.00008 1.87032 A15 2.01137 0.00000 -0.00003 0.00002 -0.00001 2.01136 A16 1.86665 0.00000 0.00001 0.00006 0.00008 1.86673 A17 1.90844 0.00000 -0.00002 -0.00004 -0.00006 1.90839 A18 1.90823 0.00000 0.00004 0.00005 0.00008 1.90831 A19 1.92705 0.00000 0.00003 0.00005 0.00008 1.92713 A20 1.93806 -0.00001 0.00000 -0.00007 -0.00007 1.93798 A21 1.93529 0.00001 -0.00003 0.00003 0.00000 1.93529 A22 1.88318 0.00000 0.00000 0.00003 0.00003 1.88321 A23 1.89246 0.00000 0.00000 0.00002 0.00002 1.89248 A24 1.88613 0.00000 0.00000 -0.00005 -0.00005 1.88608 A25 1.95253 -0.00001 -0.00001 -0.00012 -0.00014 1.95239 A26 1.95365 0.00000 -0.00003 0.00000 -0.00003 1.95362 A27 1.94377 0.00004 0.00002 0.00024 0.00026 1.94403 A28 1.91549 0.00000 -0.00001 -0.00005 -0.00005 1.91543 A29 1.81672 -0.00001 0.00000 -0.00004 -0.00004 1.81668 A30 1.87545 -0.00002 0.00003 -0.00002 0.00000 1.87545 A31 1.93671 -0.00001 0.00000 -0.00005 -0.00005 1.93666 A32 1.94610 0.00000 -0.00004 0.00002 -0.00002 1.94608 A33 1.91743 0.00000 0.00001 0.00002 0.00003 1.91745 A34 1.88116 0.00000 0.00001 -0.00002 -0.00001 1.88115 A35 1.89502 0.00000 0.00001 0.00002 0.00003 1.89505 A36 1.88581 0.00000 0.00001 0.00001 0.00002 1.88583 A37 1.90442 0.00002 -0.00003 0.00014 0.00011 1.90453 A38 1.94742 -0.00001 -0.00001 -0.00003 -0.00004 1.94738 D1 1.03338 0.00000 -0.00008 -0.00037 -0.00045 1.03293 D2 -3.09616 0.00000 -0.00011 -0.00036 -0.00047 -3.09664 D3 -1.02773 0.00001 -0.00011 -0.00026 -0.00037 -1.02810 D4 -1.06566 0.00000 -0.00009 -0.00040 -0.00048 -1.06615 D5 1.08798 0.00000 -0.00012 -0.00039 -0.00051 1.08747 D6 -3.12678 0.00000 -0.00012 -0.00028 -0.00041 -3.12719 D7 3.11843 -0.00001 -0.00008 -0.00043 -0.00051 3.11791 D8 -1.01112 0.00000 -0.00012 -0.00042 -0.00054 -1.01166 D9 1.05731 0.00000 -0.00012 -0.00032 -0.00043 1.05688 D10 1.03392 0.00000 -0.00029 -0.00044 -0.00073 1.03319 D11 -0.97578 0.00000 -0.00030 -0.00047 -0.00077 -0.97655 D12 -3.10367 -0.00001 -0.00033 -0.00049 -0.00082 -3.10449 D13 -1.10337 -0.00001 -0.00025 -0.00055 -0.00080 -1.10417 D14 -3.11307 -0.00001 -0.00026 -0.00058 -0.00084 -3.11391 D15 1.04222 -0.00001 -0.00029 -0.00060 -0.00088 1.04134 D16 3.04148 0.00001 -0.00028 -0.00026 -0.00055 3.04093 D17 1.03178 0.00001 -0.00030 -0.00029 -0.00059 1.03119 D18 -1.09611 0.00001 -0.00032 -0.00031 -0.00063 -1.09675 D19 -1.13434 0.00000 -0.00008 -0.00018 -0.00026 -1.13460 D20 3.05158 0.00001 -0.00007 -0.00013 -0.00020 3.05138 D21 0.96137 0.00000 -0.00007 -0.00017 -0.00024 0.96113 D22 0.99143 0.00001 -0.00011 -0.00009 -0.00020 0.99123 D23 -1.10583 0.00001 -0.00010 -0.00005 -0.00014 -1.10597 D24 3.08714 0.00001 -0.00009 -0.00008 -0.00017 3.08697 D25 3.13113 -0.00001 -0.00006 -0.00047 -0.00054 3.13059 D26 1.03387 -0.00001 -0.00005 -0.00043 -0.00048 1.03339 D27 -1.05635 -0.00001 -0.00005 -0.00047 -0.00051 -1.05686 D28 -2.89838 0.00000 0.00014 0.00045 0.00059 -2.89778 D29 1.33385 0.00000 0.00013 0.00037 0.00050 1.33436 D30 -0.82493 0.00001 0.00012 0.00066 0.00078 -0.82416 D31 0.96677 0.00000 -0.00020 -0.00114 -0.00134 0.96543 D32 -1.12131 0.00000 -0.00022 -0.00116 -0.00137 -1.12268 D33 3.06466 0.00000 -0.00020 -0.00106 -0.00126 3.06340 D34 3.10425 -0.00001 -0.00023 -0.00117 -0.00140 3.10286 D35 1.01618 0.00000 -0.00024 -0.00119 -0.00143 1.01475 D36 -1.08104 0.00000 -0.00022 -0.00109 -0.00132 -1.08236 D37 -1.14064 0.00000 -0.00020 -0.00109 -0.00129 -1.14193 D38 3.05447 0.00000 -0.00022 -0.00111 -0.00132 3.05315 D39 0.95725 0.00000 -0.00020 -0.00101 -0.00121 0.95604 D40 -1.10787 0.00000 -0.00014 -0.00060 -0.00074 -1.10861 D41 1.05032 -0.00001 -0.00018 -0.00076 -0.00094 1.04938 D42 -3.13289 0.00000 -0.00015 -0.00063 -0.00077 -3.13366 D43 1.01050 0.00000 -0.00012 -0.00051 -0.00063 1.00987 D44 -3.11450 -0.00001 -0.00016 -0.00067 -0.00083 -3.11532 D45 -1.01452 0.00000 -0.00012 -0.00053 -0.00066 -1.01518 D46 3.04745 0.00000 -0.00012 -0.00050 -0.00062 3.04683 D47 -1.07755 0.00000 -0.00016 -0.00065 -0.00081 -1.07836 D48 1.02242 0.00000 -0.00013 -0.00052 -0.00065 1.02178 D49 -1.28819 0.00000 0.00024 0.00049 0.00073 -1.28746 D50 2.88826 0.00000 0.00024 0.00054 0.00079 2.88904 D51 0.85726 0.00001 0.00024 0.00063 0.00086 0.85813 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005127 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-7.958679D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970402 -1.765276 -0.232675 2 6 0 -2.980142 -0.734071 -0.585104 3 1 0 -2.924050 -0.737001 -1.673735 4 1 0 -3.922918 -0.278598 -0.284705 5 6 0 -1.812088 0.037695 0.011973 6 6 0 -0.494648 -0.642630 -0.397109 7 1 0 -0.434634 -0.653336 -1.488955 8 1 0 -0.554652 -1.684164 -0.070924 9 6 0 0.768737 -0.007602 0.171703 10 1 0 0.710124 0.047806 1.261111 11 1 0 0.903007 1.005407 -0.208636 12 6 0 1.993789 -0.815355 -0.201299 13 1 0 1.967805 -1.815010 0.231229 14 1 0 2.122393 -0.884691 -1.281432 15 6 0 -1.859876 1.498055 -0.429443 16 1 0 -1.715401 1.584890 -1.506890 17 1 0 -1.083715 2.089485 0.059704 18 1 0 -2.826146 1.930882 -0.172805 19 8 0 -1.988778 -0.048804 1.425806 20 1 0 -1.418673 0.591207 1.852928 21 8 0 3.197628 -0.228211 0.341835 22 8 0 3.537988 0.849648 -0.303873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089810 0.000000 3 H 1.770918 1.090079 0.000000 4 H 1.766410 1.089275 1.771235 0.000000 5 C 2.156908 1.521997 2.162921 2.154916 0.000000 6 C 2.723368 2.494271 2.746029 3.449376 1.538129 7 H 3.040522 2.702421 2.497666 3.709282 2.151207 8 H 2.422517 2.655195 3.013331 3.656027 2.133733 9 C 4.151398 3.892892 4.192176 4.721586 2.586160 10 H 4.366342 4.199751 4.736715 4.895015 2.814605 11 H 4.762412 4.271575 4.452962 4.994397 2.890826 12 C 5.054358 4.989379 5.134136 5.941590 3.906134 13 H 4.960198 5.130010 5.359219 6.109612 4.215232 14 H 5.273698 5.152031 5.063823 6.156833 4.243093 15 C 3.452726 2.502321 2.770597 2.726460 1.526363 16 H 3.797666 2.797649 2.622947 3.136790 2.170278 17 H 4.301658 3.461890 3.792185 3.713153 2.177762 18 H 3.699457 2.701051 3.062675 2.469257 2.155600 19 O 2.580779 2.344387 3.309910 2.592210 1.427454 20 H 3.508648 3.184108 4.058035 3.405478 1.962209 21 O 6.382572 6.267372 6.465008 7.148235 5.027601 22 O 7.014417 6.713664 6.793520 7.545756 5.420548 6 7 8 9 10 6 C 0.000000 7 H 1.093547 0.000000 8 H 1.093064 1.757220 0.000000 9 C 1.524122 2.150083 2.149671 0.000000 10 H 2.162838 3.060218 2.524618 1.092390 0.000000 11 H 2.169098 2.485946 3.062275 1.090355 1.764755 12 C 2.502098 2.753460 2.695622 1.514050 2.128728 13 H 2.798741 3.174937 2.543856 2.169799 2.472347 14 H 2.772999 2.575845 3.044841 2.171007 3.054272 15 C 2.539179 2.789689 3.458130 3.088363 3.400897 16 H 2.771949 2.578826 3.754470 3.394797 3.988437 17 H 2.831984 3.216010 3.812794 2.800339 2.971480 18 H 3.479823 3.758958 4.270670 4.098731 4.255267 19 O 2.430653 3.358073 2.640325 3.029581 2.705648 20 H 2.727424 3.699378 3.102426 2.823092 2.275370 21 O 3.788229 4.089724 4.045958 2.444816 2.666257 22 O 4.300900 4.409660 4.819147 2.937653 3.330006 11 12 13 14 15 11 H 0.000000 12 C 2.122506 0.000000 13 H 3.046642 1.089525 0.000000 14 H 2.492040 1.089970 1.782563 0.000000 15 C 2.815134 4.500517 5.105294 4.718245 0.000000 16 H 2.979484 4.606933 5.305316 4.569280 1.090553 17 H 2.279100 4.239959 4.958455 4.574221 1.091549 18 H 3.842443 5.547468 6.097287 5.800392 1.089440 19 O 3.484994 4.369887 4.494557 4.992952 2.418954 20 H 3.132380 4.224116 4.459598 4.953951 2.495245 21 O 2.662727 1.445324 2.010629 2.054773 5.399371 22 O 2.641298 2.273171 3.138823 2.442839 5.438119 16 17 18 19 20 16 H 0.000000 17 H 1.762912 0.000000 18 H 1.770099 1.765016 0.000000 19 O 3.368144 2.694004 2.678787 0.000000 20 H 3.516224 2.360654 2.807010 0.957636 0.000000 21 O 5.553645 4.876599 6.419688 5.301508 4.925960 22 O 5.439295 4.798909 6.456659 5.860389 5.411753 21 22 21 O 0.000000 22 O 1.301754 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 -2.968087 -1.754601 -0.256165 2 6 0 -2.973088 -0.720396 -0.599794 3 1 0 -2.911979 -0.714194 -1.688141 4 1 0 -3.915863 -0.264628 -0.299839 5 6 0 -1.805481 0.042665 0.009225 6 6 0 -0.488224 -0.638163 -0.399613 7 1 0 -0.423201 -0.639720 -1.491223 8 1 0 -0.552876 -1.682258 -0.082635 9 6 0 0.774431 -0.011884 0.180409 10 1 0 0.710956 0.034390 1.269971 11 1 0 0.913511 1.003924 -0.190623 12 6 0 1.998750 -0.820159 -0.193865 13 1 0 1.967753 -1.823390 0.229965 14 1 0 2.132130 -0.880654 -1.273950 15 6 0 -1.846824 1.506884 -0.419888 16 1 0 -1.697114 1.602481 -1.495877 17 1 0 -1.071149 2.091736 0.077863 18 1 0 -2.812958 1.940452 -0.163993 19 8 0 -1.988957 -0.055375 1.421439 20 1 0 -1.418902 0.579217 1.856637 21 8 0 3.201834 -0.241361 0.359797 22 8 0 3.548422 0.840932 -0.275091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5855641 0.6413780 0.6230417 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 480.6807993311 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 = 480.6663239349 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000381 0.000011 0.000009 Ang= -0.04 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) = -462.045622008 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000000366 0.000000980 -0.000002739 2 6 0.000000521 0.000002461 0.000007993 3 1 0.000001409 0.000001710 0.000005016 4 1 0.000001225 -0.000002537 -0.000002172 5 6 0.000008689 0.000007647 -0.000036240 6 6 -0.000006635 -0.000002651 0.000004001 7 1 0.000002662 -0.000000457 0.000000053 8 1 -0.000000984 0.000001778 -0.000003045 9 6 0.000012475 0.000003095 0.000004164 10 1 -0.000002693 -0.000000779 -0.000003827 11 1 -0.000003646 0.000000840 0.000001265 12 6 -0.000015186 -0.000000639 -0.000010602 13 1 0.000006051 0.000000973 0.000000135 14 1 0.000004029 -0.000001290 0.000003388 15 6 -0.000002764 0.000002034 0.000008876 16 1 -0.000000190 0.000004107 0.000001168 17 1 -0.000002254 -0.000001786 -0.000003552 18 1 0.000003425 0.000000991 -0.000001067 19 8 0.000006619 -0.000005846 0.000030143 20 1 -0.000014781 -0.000006694 -0.000006809 21 8 0.000016041 0.000027482 -0.000013170 22 8 -0.000013646 -0.000031421 0.000017022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036240 RMS 0.000009829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037730 RMS 0.000005314 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= -1.28D-07 DEPred=-7.96D-08 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.68D-03 DXMaxT set to 3.16D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00160 0.00290 0.00343 0.00414 0.00445 Eigenvalues --- 0.00792 0.01068 0.03469 0.03747 0.04420 Eigenvalues --- 0.04773 0.04892 0.04936 0.05402 0.05467 Eigenvalues --- 0.05583 0.05591 0.05675 0.06758 0.07232 Eigenvalues --- 0.08196 0.08762 0.11790 0.11921 0.12321 Eigenvalues --- 0.13931 0.15866 0.15991 0.16000 0.16006 Eigenvalues --- 0.16017 0.16124 0.16197 0.16653 0.17343 Eigenvalues --- 0.21447 0.22488 0.23737 0.26118 0.28454 Eigenvalues --- 0.29098 0.29995 0.30252 0.32092 0.33893 Eigenvalues --- 0.33982 0.34043 0.34154 0.34214 0.34237 Eigenvalues --- 0.34318 0.34343 0.34362 0.34385 0.34588 Eigenvalues --- 0.34846 0.37713 0.39468 0.53942 0.58597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.51347269D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04348 -0.02029 -0.01812 -0.00247 -0.00259 Iteration 1 RMS(Cart)= 0.00045382 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00000 0.00000 -0.00001 -0.00001 2.05943 R2 2.05995 -0.00001 0.00000 -0.00002 -0.00002 2.05993 R3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 R4 2.87616 -0.00001 0.00000 -0.00002 -0.00002 2.87613 R5 2.90664 0.00000 0.00000 0.00000 0.00000 2.90664 R6 2.88441 0.00000 0.00000 0.00001 0.00001 2.88441 R7 2.69750 0.00002 -0.00001 0.00006 0.00005 2.69754 R8 2.06650 0.00000 0.00000 -0.00001 -0.00001 2.06649 R9 2.06559 0.00000 0.00000 -0.00001 -0.00001 2.06558 R10 2.88017 0.00000 0.00000 0.00000 0.00000 2.88017 R11 2.06432 0.00000 0.00000 -0.00002 -0.00002 2.06430 R12 2.06047 0.00000 0.00000 -0.00001 -0.00001 2.06046 R13 2.86114 0.00000 0.00000 0.00000 0.00000 2.86114 R14 2.05890 0.00000 0.00000 -0.00001 -0.00001 2.05890 R15 2.05974 0.00000 0.00000 -0.00002 -0.00001 2.05973 R16 2.73127 0.00000 -0.00001 -0.00001 -0.00001 2.73125 R17 2.06085 0.00000 0.00000 -0.00001 -0.00001 2.06084 R18 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R19 2.05874 0.00000 0.00000 -0.00002 -0.00001 2.05873 R20 1.80967 -0.00002 0.00000 -0.00004 -0.00003 1.80964 R21 2.45996 -0.00004 0.00002 -0.00005 -0.00003 2.45993 A1 1.89648 0.00000 0.00000 -0.00001 -0.00001 1.89647 A2 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A3 1.92419 0.00000 0.00000 0.00001 0.00001 1.92421 A4 1.89766 0.00000 0.00000 0.00000 0.00001 1.89766 A5 1.93227 0.00000 0.00000 -0.00002 -0.00002 1.93225 A6 1.92199 0.00000 -0.00001 0.00002 0.00001 1.92200 A7 1.90574 0.00000 0.00000 -0.00002 -0.00001 1.90573 A8 1.92588 0.00000 0.00000 0.00002 0.00002 1.92590 A9 1.83675 0.00000 0.00001 -0.00007 -0.00006 1.83669 A10 1.95313 0.00000 -0.00001 0.00005 0.00004 1.95317 A11 1.92052 0.00000 0.00000 -0.00002 -0.00002 1.92050 A12 1.91828 0.00000 0.00000 0.00002 0.00002 1.91831 A13 1.89324 0.00000 0.00000 0.00003 0.00003 1.89327 A14 1.87032 0.00000 0.00000 -0.00003 -0.00004 1.87029 A15 2.01136 0.00001 -0.00001 0.00004 0.00003 2.01139 A16 1.86673 0.00000 0.00001 -0.00001 -0.00001 1.86672 A17 1.90839 0.00000 -0.00001 -0.00003 -0.00004 1.90835 A18 1.90831 0.00000 0.00001 0.00001 0.00002 1.90834 A19 1.92713 0.00000 0.00001 0.00000 0.00001 1.92714 A20 1.93798 0.00000 0.00000 -0.00003 -0.00003 1.93795 A21 1.93529 0.00000 -0.00001 -0.00002 -0.00002 1.93527 A22 1.88321 0.00000 0.00000 0.00000 0.00000 1.88320 A23 1.89248 0.00000 0.00000 0.00002 0.00002 1.89249 A24 1.88608 0.00000 0.00000 0.00004 0.00004 1.88612 A25 1.95239 0.00000 -0.00001 0.00002 0.00001 1.95240 A26 1.95362 0.00000 -0.00001 0.00004 0.00003 1.95365 A27 1.94403 0.00000 0.00002 0.00002 0.00003 1.94406 A28 1.91543 0.00000 -0.00001 -0.00001 -0.00002 1.91542 A29 1.81668 0.00000 0.00000 -0.00005 -0.00005 1.81663 A30 1.87545 0.00000 0.00001 -0.00002 -0.00002 1.87543 A31 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A32 1.94608 0.00000 -0.00001 0.00001 0.00000 1.94608 A33 1.91745 0.00000 0.00000 0.00003 0.00003 1.91749 A34 1.88115 0.00000 0.00000 -0.00003 -0.00003 1.88112 A35 1.89505 0.00000 0.00000 -0.00002 -0.00001 1.89504 A36 1.88583 0.00000 0.00000 0.00000 0.00000 1.88583 A37 1.90453 0.00000 0.00000 0.00001 0.00001 1.90454 A38 1.94738 -0.00001 0.00000 -0.00004 -0.00004 1.94733 D1 1.03293 0.00000 -0.00004 -0.00012 -0.00016 1.03277 D2 -3.09664 0.00000 -0.00005 -0.00005 -0.00011 -3.09674 D3 -1.02810 0.00000 -0.00004 -0.00006 -0.00010 -1.02820 D4 -1.06615 0.00000 -0.00004 -0.00011 -0.00015 -1.06630 D5 1.08747 0.00000 -0.00006 -0.00004 -0.00009 1.08737 D6 -3.12719 0.00000 -0.00005 -0.00004 -0.00009 -3.12727 D7 3.11791 0.00000 -0.00004 -0.00011 -0.00015 3.11776 D8 -1.01166 0.00000 -0.00006 -0.00004 -0.00009 -1.01175 D9 1.05688 0.00000 -0.00005 -0.00004 -0.00009 1.05679 D10 1.03319 0.00000 -0.00011 -0.00022 -0.00033 1.03286 D11 -0.97655 0.00000 -0.00011 -0.00020 -0.00031 -0.97686 D12 -3.10449 0.00000 -0.00012 -0.00021 -0.00033 -3.10482 D13 -1.10417 0.00000 -0.00010 -0.00027 -0.00037 -1.10454 D14 -3.11391 0.00000 -0.00011 -0.00025 -0.00036 -3.11427 D15 1.04134 0.00000 -0.00011 -0.00027 -0.00038 1.04096 D16 3.04093 0.00000 -0.00010 -0.00032 -0.00042 3.04051 D17 1.03119 0.00000 -0.00010 -0.00030 -0.00040 1.03079 D18 -1.09675 0.00000 -0.00011 -0.00031 -0.00042 -1.09717 D19 -1.13460 0.00000 -0.00002 0.00006 0.00004 -1.13457 D20 3.05138 0.00000 -0.00002 0.00009 0.00007 3.05145 D21 0.96113 0.00000 -0.00002 0.00006 0.00005 0.96118 D22 0.99123 0.00000 -0.00003 0.00009 0.00006 0.99129 D23 -1.10597 0.00000 -0.00002 0.00012 0.00010 -1.10588 D24 3.08697 0.00000 -0.00002 0.00009 0.00007 3.08704 D25 3.13059 0.00000 -0.00003 0.00012 0.00008 3.13067 D26 1.03339 0.00000 -0.00003 0.00014 0.00011 1.03350 D27 -1.05686 0.00000 -0.00003 0.00012 0.00009 -1.05677 D28 -2.89778 0.00000 0.00006 0.00042 0.00048 -2.89730 D29 1.33436 0.00001 0.00005 0.00049 0.00054 1.33490 D30 -0.82416 0.00000 0.00006 0.00042 0.00048 -0.82367 D31 0.96543 0.00000 -0.00011 -0.00037 -0.00048 0.96495 D32 -1.12268 0.00000 -0.00011 -0.00035 -0.00046 -1.12314 D33 3.06340 0.00000 -0.00010 -0.00036 -0.00047 3.06294 D34 3.10286 0.00000 -0.00012 -0.00033 -0.00045 3.10241 D35 1.01475 0.00000 -0.00012 -0.00031 -0.00043 1.01432 D36 -1.08236 0.00000 -0.00011 -0.00033 -0.00044 -1.08279 D37 -1.14193 0.00000 -0.00010 -0.00036 -0.00047 -1.14239 D38 3.05315 0.00000 -0.00011 -0.00034 -0.00045 3.05270 D39 0.95604 0.00000 -0.00010 -0.00036 -0.00045 0.95559 D40 -1.10861 0.00000 -0.00007 -0.00024 -0.00031 -1.10892 D41 1.04938 0.00000 -0.00009 -0.00021 -0.00030 1.04908 D42 -3.13366 0.00000 -0.00007 -0.00021 -0.00028 -3.13394 D43 1.00987 0.00000 -0.00006 -0.00025 -0.00030 1.00957 D44 -3.11532 0.00000 -0.00007 -0.00022 -0.00029 -3.11562 D45 -1.01518 0.00000 -0.00006 -0.00021 -0.00027 -1.01545 D46 3.04683 0.00000 -0.00006 -0.00022 -0.00028 3.04655 D47 -1.07836 0.00000 -0.00008 -0.00019 -0.00027 -1.07863 D48 1.02178 0.00000 -0.00006 -0.00018 -0.00024 1.02153 D49 -1.28746 0.00000 0.00009 0.00010 0.00019 -1.28726 D50 2.88904 0.00000 0.00009 0.00010 0.00019 2.88924 D51 0.85813 0.00000 0.00010 0.00014 0.00024 0.85837 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001931 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.086429D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970233 -1.765348 -0.233225 2 6 0 -2.980055 -0.734037 -0.585330 3 1 0 -2.923941 -0.736632 -1.673950 4 1 0 -3.922872 -0.278745 -0.284809 5 6 0 -1.812078 0.037648 0.011972 6 6 0 -0.494598 -0.642586 -0.397139 7 1 0 -0.434637 -0.653411 -1.488981 8 1 0 -0.554517 -1.684082 -0.070844 9 6 0 0.768790 -0.007397 0.171485 10 1 0 0.710076 0.048567 1.260852 11 1 0 0.903155 1.005407 -0.209351 12 6 0 1.993783 -0.815468 -0.201013 13 1 0 1.967807 -1.814801 0.232250 14 1 0 2.122333 -0.885618 -1.281093 15 6 0 -1.859890 1.498113 -0.429106 16 1 0 -1.715397 1.585211 -1.506526 17 1 0 -1.083735 2.089432 0.060166 18 1 0 -2.826154 1.930889 -0.172392 19 8 0 -1.988902 -0.049229 1.425789 20 1 0 -1.419202 0.590984 1.853111 21 8 0 3.197700 -0.228029 0.341607 22 8 0 3.537910 0.849458 -0.304772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089805 0.000000 3 H 1.770901 1.090068 0.000000 4 H 1.766400 1.089269 1.771224 0.000000 5 C 2.156904 1.521985 2.162887 2.154909 0.000000 6 C 2.723275 2.494249 2.746052 3.449356 1.538129 7 H 3.040159 2.702265 2.497553 3.709203 2.151224 8 H 2.422531 2.655281 3.013600 3.656032 2.133699 9 C 4.151442 3.892893 4.192097 4.721601 2.586184 10 H 4.366603 4.199753 4.736632 4.894937 2.814442 11 H 4.762435 4.271575 4.452687 4.994525 2.891026 12 C 5.054183 4.989329 5.134177 5.941540 3.906117 13 H 4.960176 5.130091 5.359594 6.109576 4.215165 14 H 5.273156 5.151838 5.063736 6.156735 4.243115 15 C 3.452739 2.502333 2.770546 2.726526 1.526367 16 H 3.797651 2.797655 2.622892 3.136856 2.170284 17 H 4.301659 3.461888 3.792117 3.713215 2.177756 18 H 3.699544 2.701118 3.062663 2.469395 2.155621 19 O 2.580776 2.344344 3.309865 2.592116 1.427479 20 H 3.508674 3.184013 4.057950 3.405215 1.962225 21 O 6.382568 6.267369 6.464955 7.148253 5.027636 22 O 7.014146 6.713422 6.793074 7.545628 5.420492 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 H 1.093057 1.757204 0.000000 9 C 1.524122 2.150051 2.149683 0.000000 10 H 2.162837 3.060183 2.524813 1.092382 0.000000 11 H 2.169069 2.485724 3.062245 1.090349 1.764743 12 C 2.502078 2.753607 2.695416 1.514049 2.128734 13 H 2.798867 3.175406 2.543830 2.169803 2.472255 14 H 2.772863 2.575895 3.044302 2.171022 3.054284 15 C 2.539219 2.789935 3.458138 3.088240 3.400275 16 H 2.772033 2.579164 3.754611 3.394600 3.987804 17 H 2.831983 3.216267 3.812695 2.800166 2.970612 18 H 3.479861 3.759171 4.270675 4.098636 4.254674 19 O 2.430655 3.358074 2.640098 3.029833 2.705781 20 H 2.727675 3.699657 3.102452 2.823691 2.275701 21 O 3.788228 4.089729 4.045904 2.444837 2.666419 22 O 4.300680 4.409319 4.818869 2.937524 3.330052 11 12 13 14 15 11 H 0.000000 12 C 2.122528 0.000000 13 H 3.046649 1.089522 0.000000 14 H 2.492188 1.089963 1.782545 0.000000 15 C 2.815221 4.500609 5.105297 4.718703 0.000000 16 H 2.979204 4.607130 5.305603 4.569901 1.090549 17 H 2.279360 4.240021 4.958282 4.574797 1.091540 18 H 3.842607 5.547530 6.097212 5.800815 1.089433 19 O 3.485676 4.369827 4.494143 4.992896 2.418998 20 H 3.133503 4.224453 4.459464 4.954398 2.495116 21 O 2.662678 1.445316 2.010582 2.054749 5.399332 22 O 2.641090 2.273119 3.138772 2.442856 5.438056 16 17 18 19 20 16 H 0.000000 17 H 1.762884 0.000000 18 H 1.770081 1.765004 0.000000 19 O 3.368185 2.694090 2.678813 0.000000 20 H 3.516160 2.360622 2.806692 0.957618 0.000000 21 O 5.553554 4.876528 6.419653 5.301722 4.926582 22 O 5.439006 4.798992 6.456650 5.860728 5.412599 21 22 21 O 0.000000 22 O 1.301740 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 -2.967902 -1.754541 -0.257448 2 6 0 -2.972955 -0.720117 -0.600404 3 1 0 -2.911735 -0.713211 -1.688730 4 1 0 -3.915794 -0.264629 -0.300250 5 6 0 -1.805471 0.042650 0.009191 6 6 0 -0.488144 -0.637953 -0.399798 7 1 0 -0.423088 -0.639260 -1.491401 8 1 0 -0.552741 -1.682119 -0.083068 9 6 0 0.774470 -0.011712 0.180352 10 1 0 0.710809 0.034749 1.269887 11 1 0 0.913682 1.004019 -0.190824 12 6 0 1.998754 -0.820190 -0.193597 13 1 0 1.967725 -1.823248 0.230630 14 1 0 2.132165 -0.881133 -1.273646 15 6 0 -1.846799 1.507116 -0.419090 16 1 0 -1.696984 1.603341 -1.495006 17 1 0 -1.071169 2.091685 0.079046 18 1 0 -2.812947 1.940551 -0.163051 19 8 0 -1.989197 -0.056243 1.421339 20 1 0 -1.419581 0.578399 1.856997 21 8 0 3.201877 -0.241284 0.359848 22 8 0 3.548373 0.840856 -0.275320 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5855589 0.6413766 0.6230403 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 480.6810931520 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 = 480.6666176859 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000013 -0.000004 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) = -462.045622041 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000000230 -0.000001329 -0.000000484 2 6 -0.000000366 0.000002569 0.000000637 3 1 -0.000000540 0.000000242 -0.000003275 4 1 -0.000001477 0.000000137 -0.000000863 5 6 0.000002565 0.000002423 -0.000022733 6 6 -0.000006344 0.000002911 0.000004207 7 1 0.000000611 0.000000152 -0.000003774 8 1 -0.000001726 -0.000002000 -0.000001096 9 6 0.000007820 -0.000000152 0.000002618 10 1 -0.000002287 -0.000000261 0.000001977 11 1 -0.000000563 0.000002809 0.000000208 12 6 -0.000014088 -0.000008163 -0.000002264 13 1 0.000000189 -0.000002226 -0.000000967 14 1 0.000001725 0.000000710 -0.000002140 15 6 0.000001469 -0.000005122 0.000009307 16 1 0.000000406 0.000001451 -0.000001491 17 1 0.000002321 0.000000938 0.000000980 18 1 -0.000002267 -0.000000006 0.000000872 19 8 0.000004844 -0.000007428 0.000014630 20 1 -0.000001654 0.000003820 0.000001118 21 8 0.000011595 0.000025098 -0.000010312 22 8 -0.000002462 -0.000016574 0.000012848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025098 RMS 0.000006481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020435 RMS 0.000003212 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= -3.26D-08 DEPred=-1.09D-08 R= 3.00D+00 Trust test= 3.00D+00 RLast= 2.22D-03 DXMaxT set to 3.16D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00149 0.00282 0.00345 0.00407 0.00450 Eigenvalues --- 0.00770 0.00917 0.03492 0.03748 0.04338 Eigenvalues --- 0.04767 0.04896 0.04961 0.05396 0.05456 Eigenvalues --- 0.05589 0.05590 0.05677 0.06816 0.07460 Eigenvalues --- 0.08146 0.08804 0.11696 0.11960 0.12277 Eigenvalues --- 0.13928 0.15873 0.15992 0.15998 0.16004 Eigenvalues --- 0.16019 0.16114 0.16256 0.16681 0.17596 Eigenvalues --- 0.21485 0.22585 0.24072 0.26620 0.28353 Eigenvalues --- 0.29477 0.29891 0.30661 0.32193 0.33886 Eigenvalues --- 0.33988 0.34094 0.34169 0.34202 0.34289 Eigenvalues --- 0.34330 0.34357 0.34366 0.34421 0.34673 Eigenvalues --- 0.36281 0.38553 0.39446 0.53082 0.56784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.09548226D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25707 -0.21222 -0.06755 0.01992 0.00279 Iteration 1 RMS(Cart)= 0.00018201 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 0.00000 -0.00001 0.00001 0.00000 2.05943 R2 2.05993 0.00000 -0.00001 0.00001 0.00000 2.05993 R3 2.05842 0.00000 -0.00001 0.00000 0.00000 2.05842 R4 2.87613 0.00000 0.00000 -0.00001 0.00000 2.87613 R5 2.90664 -0.00001 -0.00001 -0.00002 -0.00003 2.90661 R6 2.88441 -0.00001 0.00000 -0.00003 -0.00003 2.88439 R7 2.69754 0.00001 0.00002 0.00004 0.00006 2.69760 R8 2.06649 0.00000 -0.00001 0.00001 0.00000 2.06650 R9 2.06558 0.00000 -0.00001 0.00001 0.00000 2.06558 R10 2.88017 0.00000 0.00000 0.00001 0.00001 2.88018 R11 2.06430 0.00000 -0.00001 0.00001 0.00000 2.06430 R12 2.06046 0.00000 -0.00001 0.00001 0.00000 2.06046 R13 2.86114 0.00000 0.00000 -0.00001 -0.00001 2.86112 R14 2.05890 0.00000 0.00000 0.00001 0.00000 2.05890 R15 2.05973 0.00000 -0.00001 0.00001 0.00000 2.05973 R16 2.73125 0.00001 0.00000 0.00004 0.00004 2.73129 R17 2.06084 0.00000 -0.00001 0.00001 0.00000 2.06084 R18 2.06271 0.00000 -0.00001 0.00001 0.00000 2.06271 R19 2.05873 0.00000 -0.00001 0.00001 0.00000 2.05873 R20 1.80964 0.00000 -0.00001 0.00001 -0.00001 1.80963 R21 2.45993 -0.00002 -0.00001 -0.00002 -0.00003 2.45990 A1 1.89647 0.00000 -0.00001 0.00000 -0.00001 1.89646 A2 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A3 1.92421 0.00000 0.00000 -0.00001 -0.00001 1.92420 A4 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A5 1.93225 0.00000 0.00000 0.00000 0.00001 1.93225 A6 1.92200 0.00000 0.00001 0.00001 0.00001 1.92201 A7 1.90573 0.00000 0.00000 0.00002 0.00001 1.90574 A8 1.92590 0.00000 0.00002 0.00001 0.00003 1.92593 A9 1.83669 0.00000 0.00000 0.00001 0.00001 1.83670 A10 1.95317 0.00000 0.00001 0.00001 0.00002 1.95319 A11 1.92050 0.00000 -0.00002 -0.00003 -0.00005 1.92045 A12 1.91831 0.00000 0.00000 -0.00002 -0.00002 1.91829 A13 1.89327 0.00000 0.00001 0.00002 0.00003 1.89329 A14 1.87029 0.00000 -0.00001 -0.00002 -0.00003 1.87026 A15 2.01139 0.00000 0.00001 -0.00002 -0.00001 2.01138 A16 1.86672 0.00000 0.00000 0.00000 0.00000 1.86672 A17 1.90835 0.00000 -0.00001 0.00000 0.00000 1.90834 A18 1.90834 0.00000 0.00001 0.00001 0.00002 1.90836 A19 1.92714 0.00000 0.00000 0.00000 -0.00001 1.92713 A20 1.93795 0.00000 -0.00001 0.00000 -0.00002 1.93793 A21 1.93527 0.00000 0.00000 -0.00002 -0.00002 1.93525 A22 1.88320 0.00000 0.00000 0.00000 0.00000 1.88320 A23 1.89249 0.00000 0.00001 0.00002 0.00002 1.89252 A24 1.88612 0.00000 0.00001 0.00001 0.00002 1.88614 A25 1.95240 0.00000 0.00000 0.00001 0.00001 1.95241 A26 1.95365 0.00000 0.00001 0.00001 0.00002 1.95367 A27 1.94406 0.00000 0.00002 -0.00002 0.00000 1.94406 A28 1.91542 0.00000 -0.00001 0.00000 0.00000 1.91541 A29 1.81663 0.00000 -0.00002 0.00002 0.00000 1.81663 A30 1.87543 0.00000 -0.00001 -0.00002 -0.00002 1.87541 A31 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A32 1.94608 0.00000 0.00000 0.00000 0.00000 1.94608 A33 1.91749 0.00000 0.00001 0.00000 0.00001 1.91749 A34 1.88112 0.00000 -0.00001 -0.00001 -0.00002 1.88110 A35 1.89504 0.00000 0.00000 0.00000 -0.00001 1.89503 A36 1.88583 0.00000 0.00000 0.00002 0.00002 1.88585 A37 1.90454 0.00000 0.00002 -0.00002 -0.00001 1.90453 A38 1.94733 0.00001 -0.00001 0.00004 0.00003 1.94736 D1 1.03277 0.00000 -0.00005 0.00004 -0.00001 1.03276 D2 -3.09674 0.00000 -0.00004 0.00008 0.00004 -3.09670 D3 -1.02820 0.00000 -0.00003 0.00006 0.00004 -1.02817 D4 -1.06630 0.00000 -0.00005 0.00005 0.00000 -1.06630 D5 1.08737 0.00000 -0.00003 0.00008 0.00005 1.08742 D6 -3.12727 0.00000 -0.00002 0.00007 0.00005 -3.12722 D7 3.11776 0.00000 -0.00005 0.00004 -0.00001 3.11775 D8 -1.01175 0.00000 -0.00003 0.00007 0.00004 -1.01171 D9 1.05679 0.00000 -0.00002 0.00006 0.00004 1.05683 D10 1.03286 0.00000 -0.00007 0.00003 -0.00004 1.03282 D11 -0.97686 0.00000 -0.00007 0.00003 -0.00003 -0.97690 D12 -3.10482 0.00000 -0.00007 0.00004 -0.00003 -3.10485 D13 -1.10454 0.00000 -0.00009 0.00000 -0.00010 -1.10464 D14 -3.11427 0.00000 -0.00009 0.00000 -0.00009 -3.11436 D15 1.04096 0.00000 -0.00009 0.00000 -0.00009 1.04087 D16 3.04051 0.00000 -0.00008 0.00003 -0.00006 3.04046 D17 1.03079 0.00000 -0.00008 0.00003 -0.00005 1.03074 D18 -1.09717 0.00000 -0.00008 0.00004 -0.00005 -1.09722 D19 -1.13457 0.00000 0.00002 0.00001 0.00003 -1.13453 D20 3.05145 0.00000 0.00003 0.00002 0.00006 3.05150 D21 0.96118 0.00000 0.00003 0.00000 0.00002 0.96120 D22 0.99129 0.00000 0.00004 0.00005 0.00008 0.99138 D23 -1.10588 0.00000 0.00005 0.00006 0.00011 -1.10577 D24 3.08704 0.00000 0.00004 0.00004 0.00007 3.08712 D25 3.13067 0.00000 0.00001 0.00001 0.00002 3.13069 D26 1.03350 0.00000 0.00002 0.00002 0.00004 1.03355 D27 -1.05677 0.00000 0.00002 0.00000 0.00001 -1.05675 D28 -2.89730 0.00000 0.00012 0.00034 0.00046 -2.89684 D29 1.33490 0.00000 0.00013 0.00033 0.00047 1.33536 D30 -0.82367 0.00000 0.00014 0.00035 0.00049 -0.82318 D31 0.96495 0.00000 -0.00015 -0.00012 -0.00027 0.96469 D32 -1.12314 0.00000 -0.00014 -0.00011 -0.00025 -1.12339 D33 3.06294 0.00000 -0.00014 -0.00011 -0.00025 3.06269 D34 3.10241 0.00000 -0.00014 -0.00010 -0.00024 3.10217 D35 1.01432 0.00000 -0.00013 -0.00010 -0.00022 1.01409 D36 -1.08279 0.00000 -0.00013 -0.00009 -0.00023 -1.08302 D37 -1.14239 0.00000 -0.00014 -0.00009 -0.00024 -1.14263 D38 3.05270 0.00000 -0.00013 -0.00009 -0.00022 3.05248 D39 0.95559 0.00000 -0.00013 -0.00009 -0.00022 0.95537 D40 -1.10892 0.00000 -0.00009 -0.00008 -0.00016 -1.10908 D41 1.04908 0.00000 -0.00009 -0.00006 -0.00015 1.04893 D42 -3.13394 0.00000 -0.00008 -0.00009 -0.00017 -3.13411 D43 1.00957 0.00000 -0.00009 -0.00008 -0.00017 1.00940 D44 -3.11562 0.00000 -0.00009 -0.00007 -0.00015 -3.11577 D45 -1.01545 0.00000 -0.00007 -0.00010 -0.00017 -1.01562 D46 3.04655 0.00000 -0.00008 -0.00007 -0.00014 3.04641 D47 -1.07863 0.00000 -0.00008 -0.00005 -0.00013 -1.07876 D48 1.02153 0.00000 -0.00007 -0.00008 -0.00015 1.02139 D49 -1.28726 0.00000 0.00004 0.00003 0.00007 -1.28719 D50 2.88924 0.00000 0.00004 0.00002 0.00007 2.88930 D51 0.85837 0.00000 0.00006 0.00002 0.00008 0.85845 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-4.129188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5381 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4275 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.514 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4453 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9576 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6596 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.313 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2488 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7281 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7095 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1224 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1901 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3461 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.2349 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9083 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0366 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.911 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4762 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1595 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.244 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9553 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3403 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3396 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.417 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.0362 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.8826 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8997 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.4319 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0665 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.8643 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.936 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3865 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7452 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.085 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4544 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9628 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5022 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8639 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7802 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5778 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.05 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.1221 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.574 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.1733 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.4303 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.9117 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.0945 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.302 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1795 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.6347 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.9689 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.5497 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.1787 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.9701 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.8931 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.2856 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.4344 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.6426 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.2086 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.0598 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.8632 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.0059 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.8351 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.0715 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.797 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.3621 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8744 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.3743 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.2153 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5483 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -166.0031 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 76.484 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -47.1928 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.2877 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.351 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 175.4934 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.7548 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.1161 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -62.0396 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.4543 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 174.9069 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 54.7513 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -63.5365 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 60.108 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -179.5615 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.8438 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -178.5117 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.1812 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 174.5546 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -61.8009 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 58.5296 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -73.7548 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.541 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.1808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970233 -1.765348 -0.233225 2 6 0 -2.980055 -0.734037 -0.585330 3 1 0 -2.923941 -0.736632 -1.673950 4 1 0 -3.922872 -0.278745 -0.284809 5 6 0 -1.812078 0.037648 0.011972 6 6 0 -0.494598 -0.642586 -0.397139 7 1 0 -0.434637 -0.653411 -1.488981 8 1 0 -0.554517 -1.684082 -0.070844 9 6 0 0.768790 -0.007397 0.171485 10 1 0 0.710076 0.048567 1.260852 11 1 0 0.903155 1.005407 -0.209351 12 6 0 1.993783 -0.815468 -0.201013 13 1 0 1.967807 -1.814801 0.232250 14 1 0 2.122333 -0.885618 -1.281093 15 6 0 -1.859890 1.498113 -0.429106 16 1 0 -1.715397 1.585211 -1.506526 17 1 0 -1.083735 2.089432 0.060166 18 1 0 -2.826154 1.930889 -0.172392 19 8 0 -1.988902 -0.049229 1.425789 20 1 0 -1.419202 0.590984 1.853111 21 8 0 3.197700 -0.228029 0.341607 22 8 0 3.537910 0.849458 -0.304772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089805 0.000000 3 H 1.770901 1.090068 0.000000 4 H 1.766400 1.089269 1.771224 0.000000 5 C 2.156904 1.521985 2.162887 2.154909 0.000000 6 C 2.723275 2.494249 2.746052 3.449356 1.538129 7 H 3.040159 2.702265 2.497553 3.709203 2.151224 8 H 2.422531 2.655281 3.013600 3.656032 2.133699 9 C 4.151442 3.892893 4.192097 4.721601 2.586184 10 H 4.366603 4.199753 4.736632 4.894937 2.814442 11 H 4.762435 4.271575 4.452687 4.994525 2.891026 12 C 5.054183 4.989329 5.134177 5.941540 3.906117 13 H 4.960176 5.130091 5.359594 6.109576 4.215165 14 H 5.273156 5.151838 5.063736 6.156735 4.243115 15 C 3.452739 2.502333 2.770546 2.726526 1.526367 16 H 3.797651 2.797655 2.622892 3.136856 2.170284 17 H 4.301659 3.461888 3.792117 3.713215 2.177756 18 H 3.699544 2.701118 3.062663 2.469395 2.155621 19 O 2.580776 2.344344 3.309865 2.592116 1.427479 20 H 3.508674 3.184013 4.057950 3.405215 1.962225 21 O 6.382568 6.267369 6.464955 7.148253 5.027636 22 O 7.014146 6.713422 6.793074 7.545628 5.420492 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 H 1.093057 1.757204 0.000000 9 C 1.524122 2.150051 2.149683 0.000000 10 H 2.162837 3.060183 2.524813 1.092382 0.000000 11 H 2.169069 2.485724 3.062245 1.090349 1.764743 12 C 2.502078 2.753607 2.695416 1.514049 2.128734 13 H 2.798867 3.175406 2.543830 2.169803 2.472255 14 H 2.772863 2.575895 3.044302 2.171022 3.054284 15 C 2.539219 2.789935 3.458138 3.088240 3.400275 16 H 2.772033 2.579164 3.754611 3.394600 3.987804 17 H 2.831983 3.216267 3.812695 2.800166 2.970612 18 H 3.479861 3.759171 4.270675 4.098636 4.254674 19 O 2.430655 3.358074 2.640098 3.029833 2.705781 20 H 2.727675 3.699657 3.102452 2.823691 2.275701 21 O 3.788228 4.089729 4.045904 2.444837 2.666419 22 O 4.300680 4.409319 4.818869 2.937524 3.330052 11 12 13 14 15 11 H 0.000000 12 C 2.122528 0.000000 13 H 3.046649 1.089522 0.000000 14 H 2.492188 1.089963 1.782545 0.000000 15 C 2.815221 4.500609 5.105297 4.718703 0.000000 16 H 2.979204 4.607130 5.305603 4.569901 1.090549 17 H 2.279360 4.240021 4.958282 4.574797 1.091540 18 H 3.842607 5.547530 6.097212 5.800815 1.089433 19 O 3.485676 4.369827 4.494143 4.992896 2.418998 20 H 3.133503 4.224453 4.459464 4.954398 2.495116 21 O 2.662678 1.445316 2.010582 2.054749 5.399332 22 O 2.641090 2.273119 3.138772 2.442856 5.438056 16 17 18 19 20 16 H 0.000000 17 H 1.762884 0.000000 18 H 1.770081 1.765004 0.000000 19 O 3.368185 2.694090 2.678813 0.000000 20 H 3.516160 2.360622 2.806692 0.957618 0.000000 21 O 5.553554 4.876528 6.419653 5.301722 4.926582 22 O 5.439006 4.798992 6.456650 5.860728 5.412599 21 22 21 O 0.000000 22 O 1.301740 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 -2.967902 -1.754541 -0.257448 2 6 0 -2.972955 -0.720117 -0.600404 3 1 0 -2.911735 -0.713211 -1.688730 4 1 0 -3.915794 -0.264629 -0.300250 5 6 0 -1.805471 0.042650 0.009191 6 6 0 -0.488144 -0.637953 -0.399798 7 1 0 -0.423088 -0.639260 -1.491401 8 1 0 -0.552741 -1.682119 -0.083068 9 6 0 0.774470 -0.011712 0.180352 10 1 0 0.710809 0.034749 1.269887 11 1 0 0.913682 1.004019 -0.190824 12 6 0 1.998754 -0.820190 -0.193597 13 1 0 1.967725 -1.823248 0.230630 14 1 0 2.132165 -0.881133 -1.273646 15 6 0 -1.846799 1.507116 -0.419090 16 1 0 -1.696984 1.603341 -1.495006 17 1 0 -1.071169 2.091685 0.079046 18 1 0 -2.812947 1.940551 -0.163051 19 8 0 -1.989197 -0.056243 1.421339 20 1 0 -1.419581 0.578399 1.856997 21 8 0 3.201877 -0.241284 0.359848 22 8 0 3.548373 0.840856 -0.275320 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5855589 0.6413766 0.6230403 ********************************************************************** 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 -- -19.37624 -19.32351 -19.25582 -10.35498 -10.35375 Alpha occ. eigenvalues -- -10.30180 -10.29488 -10.28322 -10.27633 -1.31041 Alpha occ. eigenvalues -- -1.13436 -0.99133 -0.91782 -0.87108 -0.80126 Alpha occ. eigenvalues -- -0.78147 -0.71742 -0.67270 -0.62080 -0.61506 Alpha occ. eigenvalues -- -0.60079 -0.58452 -0.56129 -0.54477 -0.53885 Alpha occ. eigenvalues -- -0.49934 -0.49116 -0.47923 -0.47215 -0.45834 Alpha occ. eigenvalues -- -0.44596 -0.44185 -0.43468 -0.40883 -0.37414 Alpha occ. eigenvalues -- -0.36893 -0.36027 Alpha virt. eigenvalues -- 0.02784 0.03357 0.03726 0.03955 0.05050 Alpha virt. eigenvalues -- 0.05534 0.05635 0.05951 0.06225 0.07671 Alpha virt. eigenvalues -- 0.07904 0.08174 0.08927 0.10043 0.10598 Alpha virt. eigenvalues -- 0.11091 0.11253 0.11691 0.12066 0.12226 Alpha virt. eigenvalues -- 0.12845 0.13131 0.13516 0.13910 0.13999 Alpha virt. eigenvalues -- 0.14528 0.15133 0.15424 0.15928 0.16268 Alpha virt. eigenvalues -- 0.16927 0.17456 0.17981 0.18681 0.18875 Alpha virt. eigenvalues -- 0.19870 0.20172 0.20612 0.21436 0.21493 Alpha virt. eigenvalues -- 0.22131 0.22747 0.23055 0.23377 0.23867 Alpha virt. eigenvalues -- 0.24386 0.24823 0.24895 0.25419 0.25883 Alpha virt. eigenvalues -- 0.26261 0.26804 0.27531 0.28133 0.28303 Alpha virt. eigenvalues -- 0.28530 0.29688 0.29859 0.30229 0.30707 Alpha virt. eigenvalues -- 0.31042 0.31552 0.31630 0.31883 0.33109 Alpha virt. eigenvalues -- 0.33701 0.34176 0.34516 0.34740 0.35455 Alpha virt. eigenvalues -- 0.36324 0.36614 0.36700 0.36789 0.37336 Alpha virt. eigenvalues -- 0.37646 0.38471 0.38746 0.38986 0.39337 Alpha virt. eigenvalues -- 0.40054 0.40639 0.40790 0.41194 0.41999 Alpha virt. eigenvalues -- 0.42235 0.42449 0.42666 0.43397 0.43618 Alpha virt. eigenvalues -- 0.43958 0.44534 0.44871 0.45380 0.45749 Alpha virt. eigenvalues -- 0.46277 0.46663 0.47247 0.47576 0.48630 Alpha virt. eigenvalues -- 0.49526 0.49720 0.50443 0.50863 0.51397 Alpha virt. eigenvalues -- 0.51673 0.52217 0.52770 0.53111 0.53842 Alpha virt. eigenvalues -- 0.54107 0.54557 0.54994 0.55324 0.55993 Alpha virt. eigenvalues -- 0.56196 0.56930 0.57205 0.57844 0.58486 Alpha virt. eigenvalues -- 0.59102 0.59718 0.60661 0.61582 0.61975 Alpha virt. eigenvalues -- 0.62318 0.62809 0.63015 0.64065 0.64192 Alpha virt. eigenvalues -- 0.65223 0.66537 0.66631 0.67510 0.67785 Alpha virt. eigenvalues -- 0.68472 0.69706 0.69819 0.70725 0.71368 Alpha virt. eigenvalues -- 0.72658 0.72892 0.73699 0.74224 0.74524 Alpha virt. eigenvalues -- 0.75150 0.75315 0.76030 0.76822 0.77523 Alpha virt. eigenvalues -- 0.77884 0.78958 0.79167 0.79901 0.80111 Alpha virt. eigenvalues -- 0.81139 0.81537 0.82257 0.83001 0.83183 Alpha virt. eigenvalues -- 0.83742 0.84259 0.84937 0.85020 0.85418 Alpha virt. eigenvalues -- 0.86331 0.87058 0.87625 0.88629 0.88909 Alpha virt. eigenvalues -- 0.89637 0.90352 0.90498 0.90827 0.92040 Alpha virt. eigenvalues -- 0.92343 0.92979 0.93688 0.94061 0.94779 Alpha virt. eigenvalues -- 0.95591 0.96383 0.96970 0.97173 0.97504 Alpha virt. eigenvalues -- 0.98196 0.98543 0.99416 0.99817 1.00366 Alpha virt. eigenvalues -- 1.01120 1.01566 1.03104 1.03601 1.03701 Alpha virt. eigenvalues -- 1.04395 1.05329 1.05966 1.06142 1.06932 Alpha virt. eigenvalues -- 1.07495 1.08045 1.08917 1.09519 1.09828 Alpha virt. eigenvalues -- 1.10009 1.10433 1.11157 1.11571 1.12448 Alpha virt. eigenvalues -- 1.13122 1.14059 1.14974 1.15636 1.16135 Alpha virt. eigenvalues -- 1.17164 1.17599 1.18730 1.19125 1.20088 Alpha virt. eigenvalues -- 1.20426 1.20815 1.21593 1.21864 1.22323 Alpha virt. eigenvalues -- 1.23183 1.24299 1.24554 1.25286 1.26754 Alpha virt. eigenvalues -- 1.27639 1.28124 1.28887 1.30115 1.30532 Alpha virt. eigenvalues -- 1.31540 1.31887 1.33286 1.34119 1.34465 Alpha virt. eigenvalues -- 1.35036 1.36044 1.36444 1.37227 1.38629 Alpha virt. eigenvalues -- 1.39440 1.40012 1.40169 1.41452 1.41721 Alpha virt. eigenvalues -- 1.42537 1.43442 1.43924 1.45484 1.45940 Alpha virt. eigenvalues -- 1.47038 1.47936 1.48520 1.48927 1.49056 Alpha virt. eigenvalues -- 1.49621 1.51136 1.51456 1.52045 1.52465 Alpha virt. eigenvalues -- 1.53538 1.54508 1.55313 1.55979 1.56114 Alpha virt. eigenvalues -- 1.57129 1.57577 1.58193 1.58518 1.59252 Alpha virt. eigenvalues -- 1.60859 1.61138 1.61491 1.62736 1.63286 Alpha virt. eigenvalues -- 1.63493 1.63812 1.64396 1.64917 1.65308 Alpha virt. eigenvalues -- 1.65819 1.66990 1.67247 1.67827 1.68521 Alpha virt. eigenvalues -- 1.69333 1.70153 1.70694 1.71402 1.71751 Alpha virt. eigenvalues -- 1.72906 1.73735 1.74338 1.74539 1.75001 Alpha virt. eigenvalues -- 1.77111 1.77597 1.78306 1.79380 1.79947 Alpha virt. eigenvalues -- 1.80968 1.81502 1.81751 1.82391 1.82808 Alpha virt. eigenvalues -- 1.83795 1.85399 1.86184 1.87257 1.87466 Alpha virt. eigenvalues -- 1.88957 1.89621 1.90410 1.91035 1.92095 Alpha virt. eigenvalues -- 1.92613 1.94332 1.94673 1.95282 1.96163 Alpha virt. eigenvalues -- 1.97148 1.98001 1.98699 1.99167 2.00366 Alpha virt. eigenvalues -- 2.02051 2.02812 2.03865 2.04201 2.04921 Alpha virt. eigenvalues -- 2.05180 2.06104 2.07528 2.08346 2.10125 Alpha virt. eigenvalues -- 2.10582 2.10935 2.11826 2.12733 2.13591 Alpha virt. eigenvalues -- 2.15140 2.15336 2.16409 2.18040 2.18679 Alpha virt. eigenvalues -- 2.18947 2.19753 2.20836 2.21224 2.21464 Alpha virt. eigenvalues -- 2.23621 2.23814 2.24514 2.26425 2.27725 Alpha virt. eigenvalues -- 2.28585 2.28880 2.31983 2.32449 2.34388 Alpha virt. eigenvalues -- 2.34781 2.34980 2.36771 2.37749 2.37849 Alpha virt. eigenvalues -- 2.39691 2.41400 2.42374 2.43481 2.45279 Alpha virt. eigenvalues -- 2.45996 2.48413 2.49915 2.50713 2.51896 Alpha virt. eigenvalues -- 2.52985 2.56527 2.58078 2.60390 2.61114 Alpha virt. eigenvalues -- 2.64476 2.65080 2.65992 2.67913 2.70621 Alpha virt. eigenvalues -- 2.71969 2.72735 2.73046 2.75016 2.77610 Alpha virt. eigenvalues -- 2.79864 2.81946 2.84192 2.88057 2.88517 Alpha virt. eigenvalues -- 2.89630 2.91957 2.92685 2.94577 2.96700 Alpha virt. eigenvalues -- 2.99731 3.01237 3.02267 3.04381 3.04922 Alpha virt. eigenvalues -- 3.06078 3.09894 3.12388 3.14631 3.16654 Alpha virt. eigenvalues -- 3.20672 3.23815 3.26302 3.27459 3.27522 Alpha virt. eigenvalues -- 3.28989 3.31087 3.32290 3.33532 3.34136 Alpha virt. eigenvalues -- 3.36240 3.36838 3.38253 3.39116 3.39444 Alpha virt. eigenvalues -- 3.43139 3.44027 3.45058 3.45379 3.48452 Alpha virt. eigenvalues -- 3.49095 3.49895 3.51222 3.52639 3.53962 Alpha virt. eigenvalues -- 3.54457 3.55147 3.56324 3.56665 3.57287 Alpha virt. eigenvalues -- 3.58569 3.59312 3.60274 3.62097 3.62573 Alpha virt. eigenvalues -- 3.63784 3.65164 3.66018 3.66618 3.68984 Alpha virt. eigenvalues -- 3.70404 3.71512 3.72229 3.73203 3.73917 Alpha virt. eigenvalues -- 3.75234 3.75436 3.76412 3.76706 3.77668 Alpha virt. eigenvalues -- 3.78715 3.80959 3.81242 3.82163 3.83719 Alpha virt. eigenvalues -- 3.85295 3.86253 3.86676 3.88924 3.89766 Alpha virt. eigenvalues -- 3.91016 3.92274 3.92927 3.93229 3.95155 Alpha virt. eigenvalues -- 3.97532 3.98899 3.99642 4.00653 4.02302 Alpha virt. eigenvalues -- 4.03244 4.04463 4.05365 4.06195 4.07742 Alpha virt. eigenvalues -- 4.08859 4.10823 4.11604 4.13227 4.13860 Alpha virt. eigenvalues -- 4.14790 4.16184 4.16548 4.18907 4.19749 Alpha virt. eigenvalues -- 4.20032 4.24134 4.25414 4.26005 4.27134 Alpha virt. eigenvalues -- 4.28343 4.29468 4.30133 4.31925 4.32793 Alpha virt. eigenvalues -- 4.34507 4.35363 4.37374 4.38239 4.39744 Alpha virt. eigenvalues -- 4.40761 4.42776 4.44246 4.45418 4.46045 Alpha virt. eigenvalues -- 4.49143 4.49438 4.50749 4.51700 4.52853 Alpha virt. eigenvalues -- 4.56039 4.56477 4.56543 4.56955 4.58054 Alpha virt. eigenvalues -- 4.59364 4.60198 4.63803 4.63830 4.64977 Alpha virt. eigenvalues -- 4.66944 4.69769 4.70046 4.71648 4.73561 Alpha virt. eigenvalues -- 4.74441 4.75772 4.76766 4.78485 4.79334 Alpha virt. eigenvalues -- 4.81339 4.83191 4.84940 4.87432 4.88849 Alpha virt. eigenvalues -- 4.89986 4.90930 4.91775 4.94597 4.95852 Alpha virt. eigenvalues -- 4.96473 4.97520 4.99753 5.02783 5.04410 Alpha virt. eigenvalues -- 5.05173 5.06633 5.07216 5.08755 5.09237 Alpha virt. eigenvalues -- 5.10055 5.12037 5.12765 5.15068 5.16196 Alpha virt. eigenvalues -- 5.17533 5.18698 5.19481 5.20157 5.22174 Alpha virt. eigenvalues -- 5.24564 5.25558 5.26309 5.28543 5.30091 Alpha virt. eigenvalues -- 5.31250 5.33750 5.34013 5.36648 5.38544 Alpha virt. eigenvalues -- 5.39639 5.41263 5.42116 5.44011 5.46200 Alpha virt. eigenvalues -- 5.47053 5.49687 5.51332 5.52472 5.55304 Alpha virt. eigenvalues -- 5.57897 5.58693 5.59273 5.61524 5.65278 Alpha virt. eigenvalues -- 5.67630 5.68788 5.69320 5.75014 5.77170 Alpha virt. eigenvalues -- 5.81032 5.84598 5.84913 5.87551 5.88813 Alpha virt. eigenvalues -- 5.90546 5.92299 5.93633 5.96003 5.96381 Alpha virt. eigenvalues -- 5.98647 6.01404 6.04873 6.06201 6.09410 Alpha virt. eigenvalues -- 6.11176 6.16040 6.17845 6.20158 6.20653 Alpha virt. eigenvalues -- 6.25059 6.33567 6.39324 6.42807 6.44591 Alpha virt. eigenvalues -- 6.47719 6.49703 6.57098 6.57679 6.59968 Alpha virt. eigenvalues -- 6.61684 6.63323 6.63541 6.67591 6.68057 Alpha virt. eigenvalues -- 6.70629 6.74504 6.76502 6.77687 6.78837 Alpha virt. eigenvalues -- 6.81702 6.87682 6.91186 6.94770 7.06589 Alpha virt. eigenvalues -- 7.07969 7.09788 7.16889 7.17817 7.23059 Alpha virt. eigenvalues -- 7.23708 7.25380 7.32947 7.39447 7.43119 Alpha virt. eigenvalues -- 7.54828 7.66750 7.75567 7.91832 7.96444 Alpha virt. eigenvalues -- 8.25012 8.34438 13.24786 14.76738 16.74580 Alpha virt. eigenvalues -- 17.30880 17.64364 17.72865 18.11759 18.40953 Alpha virt. eigenvalues -- 19.37602 Beta occ. eigenvalues -- -19.36736 -19.30670 -19.25582 -10.35532 -10.35374 Beta occ. eigenvalues -- -10.30150 -10.29489 -10.28322 -10.27632 -1.28212 Beta occ. eigenvalues -- -1.13436 -0.96318 -0.91347 -0.86519 -0.80122 Beta occ. eigenvalues -- -0.77448 -0.71211 -0.67215 -0.61182 -0.60537 Beta occ. eigenvalues -- -0.58445 -0.56363 -0.55401 -0.54025 -0.52564 Beta occ. eigenvalues -- -0.49587 -0.48171 -0.47388 -0.46037 -0.45789 Beta occ. eigenvalues -- -0.44369 -0.43596 -0.43116 -0.40752 -0.36741 Beta occ. eigenvalues -- -0.35056 Beta virt. eigenvalues -- -0.03358 0.02803 0.03394 0.03723 0.03998 Beta virt. eigenvalues -- 0.05057 0.05594 0.05658 0.05990 0.06258 Beta virt. eigenvalues -- 0.07747 0.07917 0.08233 0.08967 0.10055 Beta virt. eigenvalues -- 0.10654 0.11093 0.11257 0.11730 0.12092 Beta virt. eigenvalues -- 0.12238 0.12899 0.13180 0.13609 0.13938 Beta virt. eigenvalues -- 0.14042 0.14563 0.15189 0.15574 0.16028 Beta virt. eigenvalues -- 0.16321 0.17001 0.17507 0.18042 0.18761 Beta virt. eigenvalues -- 0.18962 0.19904 0.20247 0.20633 0.21462 Beta virt. eigenvalues -- 0.21628 0.22191 0.22935 0.23157 0.23413 Beta virt. eigenvalues -- 0.24000 0.24647 0.24961 0.25032 0.25530 Beta virt. eigenvalues -- 0.26022 0.26527 0.26947 0.27713 0.28240 Beta virt. eigenvalues -- 0.28378 0.28613 0.29796 0.29971 0.30295 Beta virt. eigenvalues -- 0.30738 0.31064 0.31562 0.31657 0.31993 Beta virt. eigenvalues -- 0.33245 0.33767 0.34214 0.34532 0.34805 Beta virt. eigenvalues -- 0.35461 0.36351 0.36643 0.36718 0.36822 Beta virt. eigenvalues -- 0.37378 0.37663 0.38492 0.38761 0.39027 Beta virt. eigenvalues -- 0.39357 0.40080 0.40646 0.40792 0.41214 Beta virt. eigenvalues -- 0.42029 0.42258 0.42458 0.42709 0.43399 Beta virt. eigenvalues -- 0.43626 0.44015 0.44591 0.44888 0.45416 Beta virt. eigenvalues -- 0.45787 0.46306 0.46738 0.47296 0.47624 Beta virt. eigenvalues -- 0.48656 0.49553 0.49735 0.50461 0.50877 Beta virt. eigenvalues -- 0.51400 0.51703 0.52222 0.52794 0.53133 Beta virt. eigenvalues -- 0.53888 0.54139 0.54587 0.55005 0.55363 Beta virt. eigenvalues -- 0.56023 0.56223 0.56991 0.57230 0.57898 Beta virt. eigenvalues -- 0.58509 0.59131 0.59746 0.60682 0.61613 Beta virt. eigenvalues -- 0.62035 0.62366 0.62850 0.63094 0.64123 Beta virt. eigenvalues -- 0.64233 0.65263 0.66603 0.66648 0.67556 Beta virt. eigenvalues -- 0.67854 0.68523 0.69807 0.69843 0.70757 Beta virt. eigenvalues -- 0.71411 0.72698 0.72950 0.73791 0.74242 Beta virt. eigenvalues -- 0.74544 0.75240 0.75475 0.76263 0.76873 Beta virt. eigenvalues -- 0.77589 0.77978 0.79040 0.79289 0.79952 Beta virt. eigenvalues -- 0.80240 0.81370 0.81734 0.82295 0.83067 Beta virt. eigenvalues -- 0.83216 0.83858 0.84360 0.85012 0.85177 Beta virt. eigenvalues -- 0.85498 0.86379 0.87108 0.87679 0.88736 Beta virt. eigenvalues -- 0.89123 0.89693 0.90414 0.90611 0.90918 Beta virt. eigenvalues -- 0.92084 0.92418 0.93135 0.93835 0.94096 Beta virt. eigenvalues -- 0.94896 0.95644 0.96449 0.97007 0.97255 Beta virt. eigenvalues -- 0.97543 0.98241 0.98587 0.99457 0.99866 Beta virt. eigenvalues -- 1.00397 1.01192 1.01650 1.03207 1.03659 Beta virt. eigenvalues -- 1.03782 1.04507 1.05384 1.06063 1.06266 Beta virt. eigenvalues -- 1.07046 1.07642 1.08098 1.09017 1.09605 Beta virt. eigenvalues -- 1.09892 1.10028 1.10455 1.11178 1.11621 Beta virt. eigenvalues -- 1.12580 1.13194 1.14104 1.14995 1.15676 Beta virt. eigenvalues -- 1.16187 1.17182 1.17627 1.18769 1.19164 Beta virt. eigenvalues -- 1.20112 1.20447 1.20920 1.21642 1.21992 Beta virt. eigenvalues -- 1.22424 1.23227 1.24319 1.24665 1.25375 Beta virt. eigenvalues -- 1.26772 1.27726 1.28156 1.28906 1.30205 Beta virt. eigenvalues -- 1.30569 1.31574 1.31914 1.33370 1.34177 Beta virt. eigenvalues -- 1.34500 1.35086 1.36119 1.36666 1.37275 Beta virt. eigenvalues -- 1.38661 1.39460 1.40025 1.40234 1.41522 Beta virt. eigenvalues -- 1.41906 1.42619 1.43482 1.43963 1.45568 Beta virt. eigenvalues -- 1.45970 1.47113 1.47975 1.48586 1.48984 Beta virt. eigenvalues -- 1.49145 1.49698 1.51230 1.51492 1.52077 Beta virt. eigenvalues -- 1.52547 1.53584 1.54571 1.55326 1.56054 Beta virt. eigenvalues -- 1.56160 1.57171 1.57600 1.58318 1.58576 Beta virt. eigenvalues -- 1.59317 1.60901 1.61211 1.61521 1.62754 Beta virt. eigenvalues -- 1.63345 1.63547 1.63864 1.64461 1.64990 Beta virt. eigenvalues -- 1.65333 1.65874 1.67026 1.67294 1.67908 Beta virt. eigenvalues -- 1.68548 1.69359 1.70176 1.70776 1.71523 Beta virt. eigenvalues -- 1.71816 1.72948 1.73776 1.74410 1.74635 Beta virt. eigenvalues -- 1.75051 1.77161 1.77620 1.78331 1.79468 Beta virt. eigenvalues -- 1.80004 1.81128 1.81573 1.81815 1.82549 Beta virt. eigenvalues -- 1.82935 1.83849 1.85490 1.86226 1.87448 Beta virt. eigenvalues -- 1.87561 1.89022 1.89713 1.90560 1.91105 Beta virt. eigenvalues -- 1.92168 1.92724 1.94420 1.94685 1.95452 Beta virt. eigenvalues -- 1.96348 1.97402 1.98108 1.98752 1.99491 Beta virt. eigenvalues -- 2.00459 2.02199 2.02949 2.04057 2.04254 Beta virt. eigenvalues -- 2.04989 2.05418 2.06471 2.07698 2.08473 Beta virt. eigenvalues -- 2.10314 2.10908 2.11581 2.12509 2.12833 Beta virt. eigenvalues -- 2.13875 2.15292 2.15685 2.16822 2.18541 Beta virt. eigenvalues -- 2.19045 2.19159 2.20095 2.21104 2.21455 Beta virt. eigenvalues -- 2.21663 2.23920 2.24396 2.25129 2.26556 Beta virt. eigenvalues -- 2.28048 2.28660 2.29446 2.32188 2.32579 Beta virt. eigenvalues -- 2.34662 2.34982 2.35197 2.37104 2.37936 Beta virt. eigenvalues -- 2.38090 2.39874 2.41595 2.42672 2.43764 Beta virt. eigenvalues -- 2.45412 2.46207 2.48774 2.50042 2.51034 Beta virt. eigenvalues -- 2.52140 2.53236 2.56679 2.58386 2.60711 Beta virt. eigenvalues -- 2.61285 2.64568 2.65155 2.66150 2.68236 Beta virt. eigenvalues -- 2.70861 2.72175 2.72791 2.73344 2.75305 Beta virt. eigenvalues -- 2.77805 2.80164 2.82253 2.84379 2.88121 Beta virt. eigenvalues -- 2.89096 2.89873 2.92012 2.93079 2.95107 Beta virt. eigenvalues -- 2.97134 2.99946 3.01408 3.02402 3.04454 Beta virt. eigenvalues -- 3.05337 3.06110 3.09957 3.12469 3.15577 Beta virt. eigenvalues -- 3.16782 3.20778 3.23869 3.26989 3.27535 Beta virt. eigenvalues -- 3.27766 3.29206 3.31176 3.32397 3.33599 Beta virt. eigenvalues -- 3.34471 3.36280 3.37068 3.38480 3.39296 Beta virt. eigenvalues -- 3.39486 3.43188 3.44057 3.45296 3.45394 Beta virt. eigenvalues -- 3.48632 3.49129 3.50089 3.51267 3.52671 Beta virt. eigenvalues -- 3.54053 3.54555 3.55182 3.56369 3.56707 Beta virt. eigenvalues -- 3.57304 3.58606 3.59333 3.60314 3.62115 Beta virt. eigenvalues -- 3.62639 3.63801 3.65198 3.66047 3.66644 Beta virt. eigenvalues -- 3.68997 3.70439 3.71552 3.72269 3.73258 Beta virt. eigenvalues -- 3.73966 3.75261 3.75506 3.76496 3.76720 Beta virt. eigenvalues -- 3.77689 3.78754 3.80977 3.81275 3.82252 Beta virt. eigenvalues -- 3.83756 3.85330 3.86344 3.86702 3.88970 Beta virt. eigenvalues -- 3.89792 3.91106 3.92313 3.92967 3.93271 Beta virt. eigenvalues -- 3.95179 3.97634 3.98968 3.99683 4.00741 Beta virt. eigenvalues -- 4.02346 4.03336 4.04513 4.05633 4.06230 Beta virt. eigenvalues -- 4.07766 4.08950 4.10863 4.11699 4.13286 Beta virt. eigenvalues -- 4.13932 4.14917 4.16311 4.16699 4.19033 Beta virt. eigenvalues -- 4.19804 4.20112 4.24423 4.25587 4.26139 Beta virt. eigenvalues -- 4.27273 4.28540 4.29748 4.30230 4.32481 Beta virt. eigenvalues -- 4.33119 4.34832 4.36224 4.38130 4.39132 Beta virt. eigenvalues -- 4.39811 4.40931 4.42963 4.44322 4.45505 Beta virt. eigenvalues -- 4.46268 4.49455 4.49542 4.50830 4.51885 Beta virt. eigenvalues -- 4.53125 4.56327 4.56585 4.56673 4.57004 Beta virt. eigenvalues -- 4.58118 4.59674 4.60269 4.63871 4.63882 Beta virt. eigenvalues -- 4.65097 4.67048 4.70017 4.71030 4.71731 Beta virt. eigenvalues -- 4.73764 4.74690 4.75855 4.77107 4.78562 Beta virt. eigenvalues -- 4.79489 4.81387 4.83466 4.85076 4.87478 Beta virt. eigenvalues -- 4.88946 4.90043 4.91038 4.91812 4.94669 Beta virt. eigenvalues -- 4.95918 4.96505 4.97611 4.99831 5.02806 Beta virt. eigenvalues -- 5.04568 5.05246 5.06686 5.07301 5.08846 Beta virt. eigenvalues -- 5.09333 5.10088 5.12072 5.12863 5.15107 Beta virt. eigenvalues -- 5.16235 5.17612 5.18707 5.19507 5.20198 Beta virt. eigenvalues -- 5.22232 5.24592 5.25608 5.26343 5.28568 Beta virt. eigenvalues -- 5.30125 5.31270 5.33776 5.34057 5.36667 Beta virt. eigenvalues -- 5.38569 5.39668 5.41298 5.42144 5.44055 Beta virt. eigenvalues -- 5.46249 5.47106 5.49729 5.51400 5.52495 Beta virt. eigenvalues -- 5.55486 5.57916 5.58793 5.59434 5.61603 Beta virt. eigenvalues -- 5.65349 5.67666 5.69194 5.69366 5.75226 Beta virt. eigenvalues -- 5.77218 5.81096 5.84769 5.85310 5.88821 Beta virt. eigenvalues -- 5.89542 5.90645 5.92782 5.93787 5.96047 Beta virt. eigenvalues -- 5.96783 5.98976 6.01497 6.05747 6.06329 Beta virt. eigenvalues -- 6.09524 6.11500 6.16387 6.19330 6.22065 Beta virt. eigenvalues -- 6.23936 6.28532 6.34022 6.39543 6.44715 Beta virt. eigenvalues -- 6.46117 6.48926 6.50608 6.57716 6.58957 Beta virt. eigenvalues -- 6.60723 6.61972 6.63409 6.64980 6.67927 Beta virt. eigenvalues -- 6.69792 6.70768 6.76371 6.78673 6.80633 Beta virt. eigenvalues -- 6.81849 6.83382 6.89205 6.94843 6.97732 Beta virt. eigenvalues -- 7.06716 7.07998 7.13952 7.17813 7.18794 Beta virt. eigenvalues -- 7.24257 7.25657 7.26218 7.34278 7.39513 Beta virt. eigenvalues -- 7.46181 7.54858 7.66754 7.76541 7.93115 Beta virt. eigenvalues -- 7.96446 8.26046 8.34443 13.27727 14.78150 Beta virt. eigenvalues -- 16.74582 17.30880 17.64385 17.72863 18.11763 Beta virt. eigenvalues -- 18.40958 19.37605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398257 0.475678 0.016603 -0.006074 -0.047776 -0.050892 2 C 0.475678 7.041017 0.443997 0.430820 -0.688351 0.014659 3 H 0.016603 0.443997 0.366891 -0.008729 -0.101392 0.012903 4 H -0.006074 0.430820 -0.008729 0.399342 -0.028167 0.001570 5 C -0.047776 -0.688351 -0.101392 -0.028167 6.167659 -0.452485 6 C -0.050892 0.014659 0.012903 0.001570 -0.452485 6.518861 7 H -0.006076 -0.000664 -0.008174 0.005055 -0.011091 0.340615 8 H -0.035512 -0.138314 -0.009587 -0.007317 -0.089629 0.438195 9 C 0.008579 -0.001384 0.002043 0.001196 0.033346 -0.057955 10 H 0.001248 0.013059 0.001774 -0.000475 -0.062010 0.018729 11 H 0.000301 -0.004074 0.000781 -0.000313 -0.007638 -0.019631 12 C -0.001892 -0.017747 0.000868 -0.000384 -0.051314 -0.015489 13 H 0.000370 0.000723 -0.000002 0.000054 -0.001513 -0.024514 14 H -0.000320 -0.000992 0.000212 -0.000076 0.012493 0.002955 15 C 0.005079 -0.063607 -0.012327 -0.025329 -0.183761 -0.096299 16 H -0.003419 -0.038363 -0.002579 -0.000495 0.029939 -0.011617 17 H 0.001732 0.013181 -0.000653 -0.001004 -0.048301 -0.066885 18 H -0.000945 -0.021028 -0.001756 -0.011966 -0.102462 0.019534 19 O 0.015027 0.013120 0.006452 0.003136 -0.768014 0.319868 20 H -0.005340 -0.056914 -0.003217 -0.001499 0.106205 -0.051636 21 O 0.000014 0.001049 -0.000041 0.000076 -0.010162 0.001016 22 O 0.000124 0.000705 -0.000051 0.000039 0.003847 -0.016077 7 8 9 10 11 12 1 H -0.006076 -0.035512 0.008579 0.001248 0.000301 -0.001892 2 C -0.000664 -0.138314 -0.001384 0.013059 -0.004074 -0.017747 3 H -0.008174 -0.009587 0.002043 0.001774 0.000781 0.000868 4 H 0.005055 -0.007317 0.001196 -0.000475 -0.000313 -0.000384 5 C -0.011091 -0.089629 0.033346 -0.062010 -0.007638 -0.051314 6 C 0.340615 0.438195 -0.057955 0.018729 -0.019631 -0.015489 7 H 0.709215 -0.079537 -0.125159 0.041320 -0.038121 -0.054090 8 H -0.079537 0.659999 -0.135502 -0.033211 0.008549 0.018179 9 C -0.125159 -0.135502 6.004428 0.274863 0.381775 -0.184656 10 H 0.041320 -0.033211 0.274863 0.664229 -0.009101 -0.039890 11 H -0.038121 0.008549 0.381775 -0.009101 0.568965 -0.041560 12 C -0.054090 0.018179 -0.184656 -0.039890 -0.041560 6.094197 13 H -0.003861 -0.025292 0.023711 -0.005949 0.009646 0.347951 14 H -0.005329 -0.000416 -0.011281 0.002814 -0.025680 0.341555 15 C -0.031059 0.034524 -0.023928 -0.020820 -0.009276 -0.004032 16 H -0.016484 0.010472 0.002535 -0.002807 0.000008 0.002972 17 H 0.001037 -0.001424 0.007320 -0.001638 -0.016229 -0.001288 18 H 0.001218 0.003705 0.002994 -0.000692 0.002956 -0.000253 19 O 0.005331 -0.015338 -0.004027 0.024940 0.004976 0.008655 20 H -0.008930 0.020283 0.013504 -0.041290 -0.001527 -0.000451 21 O 0.000663 0.005902 0.097176 -0.035582 0.005988 -0.095698 22 O 0.000327 -0.004885 0.022837 -0.023872 -0.030458 -0.039774 13 14 15 16 17 18 1 H 0.000370 -0.000320 0.005079 -0.003419 0.001732 -0.000945 2 C 0.000723 -0.000992 -0.063607 -0.038363 0.013181 -0.021028 3 H -0.000002 0.000212 -0.012327 -0.002579 -0.000653 -0.001756 4 H 0.000054 -0.000076 -0.025329 -0.000495 -0.001004 -0.011966 5 C -0.001513 0.012493 -0.183761 0.029939 -0.048301 -0.102462 6 C -0.024514 0.002955 -0.096299 -0.011617 -0.066885 0.019534 7 H -0.003861 -0.005329 -0.031059 -0.016484 0.001037 0.001218 8 H -0.025292 -0.000416 0.034524 0.010472 -0.001424 0.003705 9 C 0.023711 -0.011281 -0.023928 0.002535 0.007320 0.002994 10 H -0.005949 0.002814 -0.020820 -0.002807 -0.001638 -0.000692 11 H 0.009646 -0.025680 -0.009276 0.000008 -0.016229 0.002956 12 C 0.347951 0.341555 -0.004032 0.002972 -0.001288 -0.000253 13 H 0.457012 -0.045373 0.000730 -0.000116 0.000055 -0.000022 14 H -0.045373 0.443323 0.002007 0.000407 -0.000342 0.000036 15 C 0.000730 0.002007 6.451675 0.383193 0.389853 0.493462 16 H -0.000116 0.000407 0.383193 0.369888 0.002894 -0.015512 17 H 0.000055 -0.000342 0.389853 0.002894 0.387059 -0.012324 18 H -0.000022 0.000036 0.493462 -0.015512 -0.012324 0.460803 19 O 0.000536 0.000130 0.046196 -0.000454 0.000779 -0.002586 20 H -0.000971 0.000236 0.022503 -0.002367 0.021058 0.001924 21 O 0.035787 -0.060521 -0.001119 0.000105 0.000593 -0.000137 22 O 0.006183 0.026847 0.000447 0.000130 0.000613 0.000125 19 20 21 22 1 H 0.015027 -0.005340 0.000014 0.000124 2 C 0.013120 -0.056914 0.001049 0.000705 3 H 0.006452 -0.003217 -0.000041 -0.000051 4 H 0.003136 -0.001499 0.000076 0.000039 5 C -0.768014 0.106205 -0.010162 0.003847 6 C 0.319868 -0.051636 0.001016 -0.016077 7 H 0.005331 -0.008930 0.000663 0.000327 8 H -0.015338 0.020283 0.005902 -0.004885 9 C -0.004027 0.013504 0.097176 0.022837 10 H 0.024940 -0.041290 -0.035582 -0.023872 11 H 0.004976 -0.001527 0.005988 -0.030458 12 C 0.008655 -0.000451 -0.095698 -0.039774 13 H 0.000536 -0.000971 0.035787 0.006183 14 H 0.000130 0.000236 -0.060521 0.026847 15 C 0.046196 0.022503 -0.001119 0.000447 16 H -0.000454 -0.002367 0.000105 0.000130 17 H 0.000779 0.021058 0.000593 0.000613 18 H -0.002586 0.001924 -0.000137 0.000125 19 O 9.172181 0.089956 0.000056 -0.000129 20 H 0.089956 0.757114 -0.000411 0.000533 21 O 0.000056 -0.000411 8.560326 -0.286868 22 O -0.000129 0.000533 -0.286868 8.680194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000638 0.000497 0.000172 -0.000523 -0.001808 0.000886 2 C 0.000497 0.001960 0.000695 -0.001003 -0.003560 -0.001132 3 H 0.000172 0.000695 0.000095 -0.000159 -0.001028 0.000778 4 H -0.000523 -0.001003 -0.000159 0.000976 0.001644 -0.000527 5 C -0.001808 -0.003560 -0.001028 0.001644 0.002962 -0.000730 6 C 0.000886 -0.001132 0.000778 -0.000527 -0.000730 0.013414 7 H -0.001497 -0.004744 -0.000520 0.001002 0.003896 -0.016716 8 H 0.001808 0.003627 0.000159 -0.000877 0.003528 0.006384 9 C -0.000439 0.002669 -0.000170 0.000154 0.004496 0.000646 10 H -0.000412 -0.001747 -0.000132 0.000151 -0.006145 -0.012987 11 H -0.000088 -0.000763 -0.000039 0.000057 -0.001309 0.001273 12 C 0.000077 -0.000285 0.000056 -0.000074 0.002249 0.007623 13 H -0.000084 -0.000350 -0.000017 -0.000007 -0.001053 -0.003167 14 H 0.000052 0.000355 0.000014 0.000002 -0.000067 -0.001469 15 C 0.000151 0.000794 0.000006 -0.000136 -0.003023 0.001907 16 H 0.000061 0.000563 -0.000075 -0.000107 0.000549 0.001456 17 H -0.000025 0.000213 -0.000043 -0.000060 0.001352 0.002017 18 H 0.000155 0.000642 0.000150 -0.000181 -0.002004 -0.000131 19 O 0.000219 0.000616 0.000023 -0.000181 -0.000790 0.001197 20 H 0.000161 0.000935 0.000023 -0.000212 -0.000110 0.001766 21 O 0.000005 -0.000066 -0.000001 -0.000008 -0.000216 -0.000919 22 O 0.000008 0.000092 0.000016 -0.000005 0.000770 -0.000333 7 8 9 10 11 12 1 H -0.001497 0.001808 -0.000439 -0.000412 -0.000088 0.000077 2 C -0.004744 0.003627 0.002669 -0.001747 -0.000763 -0.000285 3 H -0.000520 0.000159 -0.000170 -0.000132 -0.000039 0.000056 4 H 0.001002 -0.000877 0.000154 0.000151 0.000057 -0.000074 5 C 0.003896 0.003528 0.004496 -0.006145 -0.001309 0.002249 6 C -0.016716 0.006384 0.000646 -0.012987 0.001273 0.007623 7 H 0.016952 -0.010389 -0.005291 0.003789 0.004729 0.013458 8 H -0.010389 0.016283 -0.006278 -0.004757 -0.002837 -0.008707 9 C -0.005291 -0.006278 0.084284 -0.042092 -0.010152 0.002163 10 H 0.003789 -0.004757 -0.042092 0.030080 0.008123 0.021796 11 H 0.004729 -0.002837 -0.010152 0.008123 0.007063 -0.004565 12 C 0.013458 -0.008707 0.002163 0.021796 -0.004565 -0.070005 13 H 0.001946 -0.003271 -0.012790 0.005031 0.001905 0.015999 14 H -0.004725 0.003670 0.006879 -0.008312 -0.001608 0.011287 15 C -0.001116 0.000928 -0.000251 -0.000896 -0.000828 0.000323 16 H -0.000409 0.000168 -0.000998 0.000007 -0.000348 -0.000460 17 H 0.001738 -0.000564 -0.004703 0.002020 0.000224 -0.000489 18 H -0.000590 0.000183 0.000624 -0.000337 0.000137 0.000163 19 O -0.000070 -0.000321 -0.000901 -0.000119 0.000267 0.000017 20 H -0.000298 0.000289 -0.001085 -0.000750 -0.000405 -0.000715 21 O 0.000207 -0.000550 -0.013574 0.025270 -0.000362 -0.019854 22 O -0.000130 0.000353 0.007780 -0.010741 0.001027 0.017738 13 14 15 16 17 18 1 H -0.000084 0.000052 0.000151 0.000061 -0.000025 0.000155 2 C -0.000350 0.000355 0.000794 0.000563 0.000213 0.000642 3 H -0.000017 0.000014 0.000006 -0.000075 -0.000043 0.000150 4 H -0.000007 0.000002 -0.000136 -0.000107 -0.000060 -0.000181 5 C -0.001053 -0.000067 -0.003023 0.000549 0.001352 -0.002004 6 C -0.003167 -0.001469 0.001907 0.001456 0.002017 -0.000131 7 H 0.001946 -0.004725 -0.001116 -0.000409 0.001738 -0.000590 8 H -0.003271 0.003670 0.000928 0.000168 -0.000564 0.000183 9 C -0.012790 0.006879 -0.000251 -0.000998 -0.004703 0.000624 10 H 0.005031 -0.008312 -0.000896 0.000007 0.002020 -0.000337 11 H 0.001905 -0.001608 -0.000828 -0.000348 0.000224 0.000137 12 C 0.015999 0.011287 0.000323 -0.000460 -0.000489 0.000163 13 H 0.007564 -0.004396 0.000080 -0.000026 0.000021 0.000007 14 H -0.004396 -0.000653 -0.000183 0.000145 0.000041 -0.000033 15 C 0.000080 -0.000183 0.001312 0.000776 -0.000500 -0.000021 16 H -0.000026 0.000145 0.000776 -0.000785 -0.000879 0.000635 17 H 0.000021 0.000041 -0.000500 -0.000879 0.000275 0.000307 18 H 0.000007 -0.000033 -0.000021 0.000635 0.000307 -0.000699 19 O 0.000010 -0.000046 0.000227 -0.000199 -0.000392 0.000574 20 H -0.000004 0.000097 0.000469 -0.000113 -0.000546 0.000443 21 O -0.005768 0.005818 -0.000006 -0.000084 -0.000095 0.000034 22 O 0.002864 -0.011446 -0.000070 -0.000017 -0.000169 -0.000011 19 20 21 22 1 H 0.000219 0.000161 0.000005 0.000008 2 C 0.000616 0.000935 -0.000066 0.000092 3 H 0.000023 0.000023 -0.000001 0.000016 4 H -0.000181 -0.000212 -0.000008 -0.000005 5 C -0.000790 -0.000110 -0.000216 0.000770 6 C 0.001197 0.001766 -0.000919 -0.000333 7 H -0.000070 -0.000298 0.000207 -0.000130 8 H -0.000321 0.000289 -0.000550 0.000353 9 C -0.000901 -0.001085 -0.013574 0.007780 10 H -0.000119 -0.000750 0.025270 -0.010741 11 H 0.000267 -0.000405 -0.000362 0.001027 12 C 0.000017 -0.000715 -0.019854 0.017738 13 H 0.000010 -0.000004 -0.005768 0.002864 14 H -0.000046 0.000097 0.005818 -0.011446 15 C 0.000227 0.000469 -0.000006 -0.000070 16 H -0.000199 -0.000113 -0.000084 -0.000017 17 H -0.000392 -0.000546 -0.000095 -0.000169 18 H 0.000574 0.000443 0.000034 -0.000011 19 O 0.000065 -0.000141 0.000050 -0.000029 20 H -0.000141 0.000234 -0.000311 0.000124 21 O 0.000050 -0.000311 0.456015 -0.155717 22 O -0.000029 0.000124 -0.155717 0.850653 Mulliken charges and spin densities: 1 2 1 H 0.235234 0.000016 2 C -1.416571 0.000008 3 H 0.295987 0.000004 4 H 0.250540 -0.000073 5 C 2.300577 -0.000397 6 C -0.825424 0.001235 7 H 0.283793 0.001224 8 H 0.376154 -0.001169 9 C -0.332416 0.010968 10 H 0.234361 0.006842 11 H 0.219661 0.001499 12 C -0.265859 -0.012208 13 H 0.224856 0.004493 14 H 0.317315 -0.004578 15 C -1.358113 -0.000060 16 H 0.291668 -0.000139 17 H 0.323914 -0.000259 18 H 0.182926 0.000045 19 O -0.920791 0.000074 20 H 0.141238 -0.000149 21 O -0.218212 0.289867 22 O -0.340837 0.702757 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.634811 -0.000046 5 C 2.300577 -0.000397 6 C -0.165478 0.001289 9 C 0.121606 0.019309 12 C 0.276312 -0.012292 15 C -0.559605 -0.000412 19 O -0.779553 -0.000075 21 O -0.218212 0.289867 22 O -0.340837 0.702757 Electronic spatial extent (au): = 1857.4294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6310 Y= -0.6156 Z= -1.1074 Tot= 2.0653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8526 YY= -54.6665 ZZ= -55.8300 XY= -6.2013 XZ= 2.7385 YZ= 2.4812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4029 YY= 5.7832 ZZ= 4.6197 XY= -6.2013 XZ= 2.7385 YZ= 2.4812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.8220 YYY= -1.7728 ZZZ= 5.3493 XYY= 4.9755 XXY= -11.1774 XXZ= -10.7964 XZZ= 11.0093 YZZ= 4.6174 YYZ= 4.1958 XYZ= -1.0180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2003.6431 YYYY= -300.6997 ZZZZ= -200.5140 XXXY= -50.6749 XXXZ= -0.4054 YYYX= 2.1328 YYYZ= -2.3292 ZZZX= -4.1673 ZZZY= 8.6881 XXYY= -353.6708 XXZZ= -354.8498 YYZZ= -87.2249 XXYZ= 8.6893 YYXZ= -4.4380 ZZXY= -5.8850 N-N= 4.806666176859D+02 E-N=-2.041250728279D+03 KE= 4.593160154572D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01287 -0.00459 -0.00429 2 C(13) 0.00004 0.04290 0.01531 0.01431 3 H(1) 0.00000 0.00595 0.00212 0.00198 4 H(1) 0.00002 0.10411 0.03715 0.03473 5 C(13) 0.00041 0.45816 0.16348 0.15282 6 C(13) -0.00087 -0.97618 -0.34833 -0.32562 7 H(1) 0.00002 0.08938 0.03189 0.02981 8 H(1) 0.00013 0.58604 0.20911 0.19548 9 C(13) 0.00624 7.01063 2.50157 2.33849 10 H(1) -0.00020 -0.89518 -0.31942 -0.29860 11 H(1) -0.00014 -0.63222 -0.22559 -0.21089 12 C(13) -0.01106 -12.42945 -4.43514 -4.14602 13 H(1) 0.00027 1.20371 0.42951 0.40152 14 H(1) 0.00327 14.63347 5.22159 4.88120 15 C(13) 0.00002 0.01791 0.00639 0.00597 16 H(1) 0.00000 0.00052 0.00018 0.00017 17 H(1) 0.00000 0.01589 0.00567 0.00530 18 H(1) 0.00000 -0.02140 -0.00763 -0.00714 19 O(17) 0.00002 -0.00985 -0.00352 -0.00329 20 H(1) 0.00000 0.00586 0.00209 0.00196 21 O(17) 0.04065 -24.64130 -8.79263 -8.21945 22 O(17) 0.03952 -23.95680 -8.54838 -7.99113 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000811 -0.000311 -0.000500 2 Atom 0.001148 -0.000525 -0.000623 3 Atom 0.000853 -0.000469 -0.000384 4 Atom 0.000742 -0.000357 -0.000386 5 Atom 0.002742 -0.001359 -0.001383 6 Atom 0.003845 -0.002035 -0.001809 7 Atom 0.002560 -0.001539 -0.001021 8 Atom 0.002128 -0.000451 -0.001677 9 Atom 0.018287 -0.000400 -0.017887 10 Atom 0.006570 -0.005370 -0.001200 11 Atom 0.013431 -0.005286 -0.008145 12 Atom 0.010896 -0.000433 -0.010463 13 Atom 0.000693 0.007000 -0.007693 14 Atom 0.000807 -0.000053 -0.000754 15 Atom 0.001806 -0.000839 -0.000966 16 Atom 0.001472 -0.000774 -0.000698 17 Atom 0.002197 -0.000789 -0.001408 18 Atom 0.001034 -0.000453 -0.000581 19 Atom 0.001352 -0.000678 -0.000674 20 Atom 0.001671 -0.001067 -0.000604 21 Atom -0.023905 -0.086116 0.110021 22 Atom -0.041687 -0.150136 0.191823 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000454 0.000059 0.000013 2 Atom 0.000422 0.000196 0.000047 3 Atom 0.000259 0.000383 0.000077 4 Atom 0.000099 0.000039 0.000013 5 Atom -0.000033 -0.000336 0.000076 6 Atom 0.001615 0.001377 0.000188 7 Atom 0.001217 0.001709 0.000550 8 Atom 0.002084 0.000154 0.000147 9 Atom -0.016271 0.000242 -0.000849 10 Atom 0.000660 -0.005917 0.000078 11 Atom -0.002247 0.000957 -0.001581 12 Atom 0.011789 0.006738 0.001759 13 Atom 0.011605 -0.000493 0.000695 14 Atom 0.009956 0.010202 0.007767 15 Atom -0.000522 0.000280 -0.000028 16 Atom -0.000522 0.000704 -0.000188 17 Atom -0.001290 -0.000078 0.000012 18 Atom -0.000390 0.000035 -0.000010 19 Atom 0.000226 -0.000616 -0.000081 20 Atom -0.000118 -0.001122 0.000039 21 Atom -0.738367 -0.833363 0.863283 22 Atom -1.421667 -1.558449 1.533433 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.269 -0.096 -0.090 -0.1129 0.2016 0.9729 1 H(1) Bbb -0.0005 -0.251 -0.089 -0.084 -0.3160 0.9211 -0.2275 Bcc 0.0010 0.520 0.185 0.173 0.9420 0.3332 0.0403 Baa -0.0006 -0.086 -0.031 -0.029 -0.1024 -0.0269 0.9944 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2319 0.9727 0.0024 Bcc 0.0013 0.170 0.061 0.057 0.9673 0.2304 0.1058 Baa -0.0005 -0.277 -0.099 -0.092 -0.1358 0.9755 -0.1731 3 H(1) Bbb -0.0005 -0.263 -0.094 -0.088 -0.2942 0.1271 0.9473 Bcc 0.0010 0.540 0.193 0.180 0.9461 0.1796 0.2697 Baa -0.0004 -0.208 -0.074 -0.070 -0.0019 -0.3512 0.9363 4 H(1) Bbb -0.0004 -0.193 -0.069 -0.064 -0.0962 0.9320 0.3494 Bcc 0.0008 0.402 0.143 0.134 0.9954 0.0894 0.0355 Baa -0.0015 -0.196 -0.070 -0.065 0.0603 -0.5802 0.8122 5 C(13) Bbb -0.0013 -0.175 -0.063 -0.059 0.0546 0.8144 0.5777 Bcc 0.0028 0.372 0.133 0.124 0.9967 -0.0096 -0.0808 Baa -0.0025 -0.337 -0.120 -0.112 -0.3018 0.8844 0.3560 6 C(13) Bbb -0.0020 -0.275 -0.098 -0.092 -0.1027 -0.4014 0.9101 Bcc 0.0046 0.612 0.218 0.204 0.9478 0.2382 0.2120 Baa -0.0019 -1.015 -0.362 -0.338 -0.1217 0.9306 -0.3451 7 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4243 0.2656 0.8657 Bcc 0.0036 1.916 0.684 0.639 0.8973 0.2518 0.3625 Baa -0.0017 -0.914 -0.326 -0.305 0.1951 -0.4249 0.8840 8 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 -0.4479 0.7633 0.4657 Bcc 0.0033 1.760 0.628 0.587 0.8726 0.4867 0.0414 Baa -0.0179 -2.408 -0.859 -0.803 0.0257 0.0721 0.9971 9 C(13) Bbb -0.0098 -1.311 -0.468 -0.437 0.5007 0.8623 -0.0753 Bcc 0.0277 3.719 1.327 1.241 0.8652 -0.5012 0.0139 Baa -0.0055 -2.945 -1.051 -0.982 -0.1822 0.9464 -0.2666 10 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 0.4389 0.3209 0.8393 Bcc 0.0098 5.220 1.863 1.741 0.8799 0.0359 -0.4738 Baa -0.0088 -4.721 -1.684 -1.575 0.0018 0.4068 0.9135 11 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 0.1320 0.9054 -0.4034 Bcc 0.0138 7.340 2.619 2.448 0.9913 -0.1213 0.0521 Baa -0.0128 -1.714 -0.612 -0.572 -0.3679 0.2228 0.9028 12 C(13) Bbb -0.0070 -0.940 -0.335 -0.313 -0.4087 0.8333 -0.3722 Bcc 0.0198 2.654 0.947 0.885 0.8352 0.5060 0.2155 Baa -0.0088 -4.688 -1.673 -1.564 0.6329 -0.4916 0.5981 13 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 -0.4805 0.3563 0.8014 Bcc 0.0159 8.470 3.022 2.825 0.6070 0.7946 0.0107 Baa -0.0106 -5.652 -2.017 -1.885 0.7736 -0.3339 -0.5385 14 H(1) Bbb -0.0081 -4.332 -1.546 -1.445 -0.1170 0.7600 -0.6393 Bcc 0.0187 9.984 3.563 3.330 0.6228 0.5576 0.5489 Baa -0.0010 -0.135 -0.048 -0.045 -0.1543 -0.3318 0.9306 15 C(13) Bbb -0.0009 -0.125 -0.045 -0.042 0.1403 0.9250 0.3531 Bcc 0.0019 0.259 0.093 0.086 0.9780 -0.1851 0.0962 Baa -0.0009 -0.497 -0.177 -0.166 -0.0942 0.6186 0.7801 16 H(1) Bbb -0.0009 -0.463 -0.165 -0.155 0.3372 0.7571 -0.5596 Bcc 0.0018 0.960 0.343 0.320 0.9367 -0.2103 0.2799 Baa -0.0014 -0.753 -0.269 -0.251 0.0562 0.0972 0.9937 17 H(1) Bbb -0.0013 -0.676 -0.241 -0.226 0.3446 0.9322 -0.1107 Bcc 0.0027 1.429 0.510 0.477 0.9371 -0.3486 -0.0188 Baa -0.0006 -0.310 -0.111 -0.104 -0.0110 0.0437 0.9990 18 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 0.2395 0.9701 -0.0398 Bcc 0.0011 0.603 0.215 0.201 0.9708 -0.2388 0.0212 Baa -0.0008 0.061 0.022 0.020 0.2570 0.1145 0.9596 19 O(17) Bbb -0.0007 0.051 0.018 0.017 -0.1333 0.9877 -0.0822 Bcc 0.0016 -0.112 -0.040 -0.037 0.9572 0.1068 -0.2691 Baa -0.0011 -0.575 -0.205 -0.192 0.2418 0.8284 0.5052 20 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 0.2944 -0.5587 0.7753 Bcc 0.0021 1.140 0.407 0.380 0.9246 -0.0388 -0.3790 Baa -0.8570 62.014 22.128 20.686 -0.0354 0.7302 -0.6823 21 O(17) Bbb -0.7732 55.948 19.964 18.662 0.8288 0.4029 0.3882 Bcc 1.6302 -117.962 -42.092 -39.348 -0.5584 0.5518 0.6195 Baa -1.5303 110.731 39.512 36.936 0.3622 0.8345 -0.4153 22 O(17) Bbb -1.4877 107.652 38.413 35.909 0.7394 0.0141 0.6732 Bcc 3.0180 -218.383 -77.924 -72.845 -0.5676 0.5509 0.6119 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M031\\0,2\H,-2.9702326 057,-1.7653476254,-0.233224792\C,-2.9800551091,-0.7340371348,-0.585329 9466\H,-2.9239410386,-0.7366315877,-1.6739499884\H,-3.9228716621,-0.27 87449515,-0.2848087821\C,-1.8120778211,0.0376478514,0.011971535\C,-0.4 94597932,-0.6425855842,-0.3971386437\H,-0.4346372334,-0.6534113271,-1. 488980769\H,-0.5545165775,-1.6840820081,-0.0708436237\C,0.7687895825,- 0.0073965026,0.1714854969\H,0.7100764633,0.0485666603,1.2608517057\H,0 .9031554606,1.0054073166,-0.2093507408\C,1.9937833815,-0.8154681285,-0 .2010129763\H,1.9678071381,-1.8148008487,0.232250407\H,2.1223333192,-0 .8856179688,-1.2810927218\C,-1.8598895221,1.4981132492,-0.4291062116\H ,-1.7153972338,1.5852111229,-1.5065259989\H,-1.0837352649,2.0894316603 ,0.0601663005\H,-2.826153559,1.9308893091,-0.172391881\O,-1.9889015016 ,-0.0492286114,1.4257894879\H,-1.4192019072,0.5909836845,1.8531109563\ O,3.1977003837,-0.228029078,0.3416073526\O,3.537910239,0.8494575026,-0 .304772166\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.045622\S2=0.754 593\S2-1=0.\S2A=0.750014\RMSD=6.363e-09\RMSF=6.481e-06\Dipole=-0.64295 85,-0.2480139,-0.4304882\Quadrupole=-7.6867556,4.304581,3.3821745,-4.6 198718,2.1234914,1.8646851\PG=C01 [X(C6H13O3)]\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 4 days 6 hours 55 minutes 47.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 17:40:05 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-r031-avtz.chk" ---- M031 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.9702326057,-1.7653476254,-0.233224792 C,0,-2.9800551091,-0.7340371348,-0.5853299466 H,0,-2.9239410386,-0.7366315877,-1.6739499884 H,0,-3.9228716621,-0.2787449515,-0.2848087821 C,0,-1.8120778211,0.0376478514,0.011971535 C,0,-0.494597932,-0.6425855842,-0.3971386437 H,0,-0.4346372334,-0.6534113271,-1.488980769 H,0,-0.5545165775,-1.6840820081,-0.0708436237 C,0,0.7687895825,-0.0073965026,0.1714854969 H,0,0.7100764633,0.0485666603,1.2608517057 H,0,0.9031554606,1.0054073166,-0.2093507408 C,0,1.9937833815,-0.8154681285,-0.2010129763 H,0,1.9678071381,-1.8148008487,0.232250407 H,0,2.1223333192,-0.8856179688,-1.2810927218 C,0,-1.8598895221,1.4981132492,-0.4291062116 H,0,-1.7153972338,1.5852111229,-1.5065259989 H,0,-1.0837352649,2.0894316603,0.0601663005 H,0,-2.826153559,1.9308893091,-0.172391881 O,0,-1.9889015016,-0.0492286114,1.4257894879 H,0,-1.4192019072,0.5909836845,1.8531109563 O,0,3.1977003837,-0.228029078,0.3416073526 O,0,3.537910239,0.8494575026,-0.304772166 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.522 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5381 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5264 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4275 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5241 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.514 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4453 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9576 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3017 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6596 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.313 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2488 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7281 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7095 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1224 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1901 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3461 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.2349 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9083 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.0366 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.911 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4762 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1595 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.244 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9553 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.3403 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3396 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.417 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.0362 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.8826 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.8997 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.4319 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.0665 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.8643 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.936 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.3865 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.7452 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.085 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.4544 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9628 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5022 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8639 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.7802 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5778 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.05 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.1221 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.574 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.1733 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.4303 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.9117 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -61.0945 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.302 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.1795 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 178.6347 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.9689 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.5497 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.1787 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -55.9701 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.8931 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -63.2856 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -178.4344 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.6426 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 174.2086 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 59.0598 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.8632 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.0059 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.8351 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.0715 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.797 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.3621 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.8744 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.3743 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.2153 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.5483 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -166.0031 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 76.484 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -47.1928 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 55.2877 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -64.351 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 175.4934 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 177.7548 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.1161 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -62.0396 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.4543 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 174.9069 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 54.7513 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -63.5365 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 60.108 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -179.5615 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 57.8438 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -178.5117 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -58.1812 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 174.5546 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -61.8009 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 58.5296 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -73.7548 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.541 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.1808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970233 -1.765348 -0.233225 2 6 0 -2.980055 -0.734037 -0.585330 3 1 0 -2.923941 -0.736632 -1.673950 4 1 0 -3.922872 -0.278745 -0.284809 5 6 0 -1.812078 0.037648 0.011972 6 6 0 -0.494598 -0.642586 -0.397139 7 1 0 -0.434637 -0.653411 -1.488981 8 1 0 -0.554517 -1.684082 -0.070844 9 6 0 0.768790 -0.007397 0.171485 10 1 0 0.710076 0.048567 1.260852 11 1 0 0.903155 1.005407 -0.209351 12 6 0 1.993783 -0.815468 -0.201013 13 1 0 1.967807 -1.814801 0.232250 14 1 0 2.122333 -0.885618 -1.281093 15 6 0 -1.859890 1.498113 -0.429106 16 1 0 -1.715397 1.585211 -1.506526 17 1 0 -1.083735 2.089432 0.060166 18 1 0 -2.826154 1.930889 -0.172392 19 8 0 -1.988902 -0.049229 1.425789 20 1 0 -1.419202 0.590984 1.853111 21 8 0 3.197700 -0.228029 0.341607 22 8 0 3.537910 0.849458 -0.304772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089805 0.000000 3 H 1.770901 1.090068 0.000000 4 H 1.766400 1.089269 1.771224 0.000000 5 C 2.156904 1.521985 2.162887 2.154909 0.000000 6 C 2.723275 2.494249 2.746052 3.449356 1.538129 7 H 3.040159 2.702265 2.497553 3.709203 2.151224 8 H 2.422531 2.655281 3.013600 3.656032 2.133699 9 C 4.151442 3.892893 4.192097 4.721601 2.586184 10 H 4.366603 4.199753 4.736632 4.894937 2.814442 11 H 4.762435 4.271575 4.452687 4.994525 2.891026 12 C 5.054183 4.989329 5.134177 5.941540 3.906117 13 H 4.960176 5.130091 5.359594 6.109576 4.215165 14 H 5.273156 5.151838 5.063736 6.156735 4.243115 15 C 3.452739 2.502333 2.770546 2.726526 1.526367 16 H 3.797651 2.797655 2.622892 3.136856 2.170284 17 H 4.301659 3.461888 3.792117 3.713215 2.177756 18 H 3.699544 2.701118 3.062663 2.469395 2.155621 19 O 2.580776 2.344344 3.309865 2.592116 1.427479 20 H 3.508674 3.184013 4.057950 3.405215 1.962225 21 O 6.382568 6.267369 6.464955 7.148253 5.027636 22 O 7.014146 6.713422 6.793074 7.545628 5.420492 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 H 1.093057 1.757204 0.000000 9 C 1.524122 2.150051 2.149683 0.000000 10 H 2.162837 3.060183 2.524813 1.092382 0.000000 11 H 2.169069 2.485724 3.062245 1.090349 1.764743 12 C 2.502078 2.753607 2.695416 1.514049 2.128734 13 H 2.798867 3.175406 2.543830 2.169803 2.472255 14 H 2.772863 2.575895 3.044302 2.171022 3.054284 15 C 2.539219 2.789935 3.458138 3.088240 3.400275 16 H 2.772033 2.579164 3.754611 3.394600 3.987804 17 H 2.831983 3.216267 3.812695 2.800166 2.970612 18 H 3.479861 3.759171 4.270675 4.098636 4.254674 19 O 2.430655 3.358074 2.640098 3.029833 2.705781 20 H 2.727675 3.699657 3.102452 2.823691 2.275701 21 O 3.788228 4.089729 4.045904 2.444837 2.666419 22 O 4.300680 4.409319 4.818869 2.937524 3.330052 11 12 13 14 15 11 H 0.000000 12 C 2.122528 0.000000 13 H 3.046649 1.089522 0.000000 14 H 2.492188 1.089963 1.782545 0.000000 15 C 2.815221 4.500609 5.105297 4.718703 0.000000 16 H 2.979204 4.607130 5.305603 4.569901 1.090549 17 H 2.279360 4.240021 4.958282 4.574797 1.091540 18 H 3.842607 5.547530 6.097212 5.800815 1.089433 19 O 3.485676 4.369827 4.494143 4.992896 2.418998 20 H 3.133503 4.224453 4.459464 4.954398 2.495116 21 O 2.662678 1.445316 2.010582 2.054749 5.399332 22 O 2.641090 2.273119 3.138772 2.442856 5.438056 16 17 18 19 20 16 H 0.000000 17 H 1.762884 0.000000 18 H 1.770081 1.765004 0.000000 19 O 3.368185 2.694090 2.678813 0.000000 20 H 3.516160 2.360622 2.806692 0.957618 0.000000 21 O 5.553554 4.876528 6.419653 5.301722 4.926582 22 O 5.439006 4.798992 6.456650 5.860728 5.412599 21 22 21 O 0.000000 22 O 1.301740 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 -2.967902 -1.754541 -0.257448 2 6 0 -2.972955 -0.720117 -0.600404 3 1 0 -2.911735 -0.713211 -1.688730 4 1 0 -3.915794 -0.264629 -0.300250 5 6 0 -1.805471 0.042650 0.009191 6 6 0 -0.488144 -0.637953 -0.399798 7 1 0 -0.423088 -0.639260 -1.491401 8 1 0 -0.552741 -1.682119 -0.083068 9 6 0 0.774470 -0.011712 0.180352 10 1 0 0.710809 0.034749 1.269887 11 1 0 0.913682 1.004019 -0.190824 12 6 0 1.998754 -0.820190 -0.193597 13 1 0 1.967725 -1.823248 0.230630 14 1 0 2.132165 -0.881133 -1.273646 15 6 0 -1.846799 1.507116 -0.419090 16 1 0 -1.696984 1.603341 -1.495006 17 1 0 -1.071169 2.091685 0.079046 18 1 0 -2.812947 1.940551 -0.163051 19 8 0 -1.989197 -0.056243 1.421339 20 1 0 -1.419581 0.578399 1.856997 21 8 0 3.201877 -0.241284 0.359848 22 8 0 3.548373 0.840856 -0.275320 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5855589 0.6413766 0.6230403 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 480.6810931520 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 = 480.6666176859 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r031-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) = -462.045622041 A.U. after 1 cycles NFock= 1 Conv=0.63D-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 0.14717491D+03 **** Warning!!: The largest beta MO coefficient is 0.14719687D+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= 6.66D+01 1.20D+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= 8.51D+00 4.11D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.91D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 9.26D-03 9.48D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-04 8.19D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-06 8.38D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.18D-08 1.10D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.85D-11 7.13D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.96D-13 5.20D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.19D-14 1.17D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.77D-15 4.51D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.08D-15 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 509 with 69 vectors. Isotropic polarizability for W= 0.000000 89.60 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 -- -19.37624 -19.32351 -19.25582 -10.35498 -10.35375 Alpha occ. eigenvalues -- -10.30180 -10.29488 -10.28322 -10.27633 -1.31041 Alpha occ. eigenvalues -- -1.13436 -0.99133 -0.91782 -0.87108 -0.80126 Alpha occ. eigenvalues -- -0.78147 -0.71742 -0.67270 -0.62080 -0.61506 Alpha occ. eigenvalues -- -0.60079 -0.58452 -0.56129 -0.54477 -0.53886 Alpha occ. eigenvalues -- -0.49934 -0.49116 -0.47923 -0.47215 -0.45834 Alpha occ. eigenvalues -- -0.44597 -0.44185 -0.43468 -0.40883 -0.37414 Alpha occ. eigenvalues -- -0.36893 -0.36027 Alpha virt. eigenvalues -- 0.02784 0.03357 0.03726 0.03955 0.05050 Alpha virt. eigenvalues -- 0.05534 0.05635 0.05951 0.06225 0.07671 Alpha virt. eigenvalues -- 0.07904 0.08174 0.08927 0.10043 0.10598 Alpha virt. eigenvalues -- 0.11091 0.11253 0.11691 0.12066 0.12226 Alpha virt. eigenvalues -- 0.12845 0.13131 0.13516 0.13910 0.13999 Alpha virt. eigenvalues -- 0.14528 0.15133 0.15424 0.15928 0.16268 Alpha virt. eigenvalues -- 0.16927 0.17456 0.17981 0.18681 0.18875 Alpha virt. eigenvalues -- 0.19870 0.20172 0.20612 0.21436 0.21493 Alpha virt. eigenvalues -- 0.22131 0.22747 0.23055 0.23377 0.23867 Alpha virt. eigenvalues -- 0.24386 0.24823 0.24895 0.25419 0.25883 Alpha virt. eigenvalues -- 0.26261 0.26804 0.27531 0.28133 0.28303 Alpha virt. eigenvalues -- 0.28530 0.29688 0.29859 0.30229 0.30707 Alpha virt. eigenvalues -- 0.31042 0.31552 0.31630 0.31883 0.33109 Alpha virt. eigenvalues -- 0.33701 0.34176 0.34516 0.34740 0.35455 Alpha virt. eigenvalues -- 0.36324 0.36614 0.36700 0.36789 0.37336 Alpha virt. eigenvalues -- 0.37646 0.38471 0.38746 0.38986 0.39337 Alpha virt. eigenvalues -- 0.40054 0.40639 0.40790 0.41194 0.41999 Alpha virt. eigenvalues -- 0.42235 0.42449 0.42666 0.43397 0.43618 Alpha virt. eigenvalues -- 0.43958 0.44534 0.44871 0.45380 0.45749 Alpha virt. eigenvalues -- 0.46277 0.46663 0.47247 0.47576 0.48630 Alpha virt. eigenvalues -- 0.49526 0.49720 0.50443 0.50863 0.51397 Alpha virt. eigenvalues -- 0.51673 0.52217 0.52770 0.53111 0.53842 Alpha virt. eigenvalues -- 0.54107 0.54557 0.54994 0.55324 0.55993 Alpha virt. eigenvalues -- 0.56196 0.56930 0.57205 0.57844 0.58486 Alpha virt. eigenvalues -- 0.59102 0.59718 0.60661 0.61582 0.61975 Alpha virt. eigenvalues -- 0.62318 0.62809 0.63015 0.64065 0.64192 Alpha virt. eigenvalues -- 0.65223 0.66537 0.66631 0.67510 0.67785 Alpha virt. eigenvalues -- 0.68472 0.69706 0.69819 0.70725 0.71368 Alpha virt. eigenvalues -- 0.72658 0.72892 0.73699 0.74224 0.74524 Alpha virt. eigenvalues -- 0.75150 0.75315 0.76030 0.76822 0.77523 Alpha virt. eigenvalues -- 0.77884 0.78958 0.79167 0.79901 0.80111 Alpha virt. eigenvalues -- 0.81139 0.81537 0.82257 0.83001 0.83183 Alpha virt. eigenvalues -- 0.83742 0.84259 0.84937 0.85020 0.85418 Alpha virt. eigenvalues -- 0.86331 0.87058 0.87625 0.88629 0.88909 Alpha virt. eigenvalues -- 0.89637 0.90352 0.90498 0.90827 0.92040 Alpha virt. eigenvalues -- 0.92343 0.92979 0.93688 0.94061 0.94779 Alpha virt. eigenvalues -- 0.95591 0.96383 0.96970 0.97173 0.97504 Alpha virt. eigenvalues -- 0.98196 0.98543 0.99416 0.99817 1.00366 Alpha virt. eigenvalues -- 1.01120 1.01566 1.03104 1.03601 1.03701 Alpha virt. eigenvalues -- 1.04395 1.05329 1.05966 1.06142 1.06932 Alpha virt. eigenvalues -- 1.07495 1.08045 1.08917 1.09519 1.09828 Alpha virt. eigenvalues -- 1.10009 1.10433 1.11157 1.11571 1.12448 Alpha virt. eigenvalues -- 1.13122 1.14059 1.14974 1.15636 1.16135 Alpha virt. eigenvalues -- 1.17164 1.17599 1.18730 1.19125 1.20088 Alpha virt. eigenvalues -- 1.20426 1.20815 1.21593 1.21864 1.22323 Alpha virt. eigenvalues -- 1.23183 1.24299 1.24554 1.25286 1.26754 Alpha virt. eigenvalues -- 1.27639 1.28124 1.28887 1.30115 1.30532 Alpha virt. eigenvalues -- 1.31540 1.31887 1.33286 1.34119 1.34465 Alpha virt. eigenvalues -- 1.35036 1.36044 1.36444 1.37227 1.38629 Alpha virt. eigenvalues -- 1.39440 1.40012 1.40169 1.41452 1.41721 Alpha virt. eigenvalues -- 1.42537 1.43442 1.43924 1.45484 1.45940 Alpha virt. eigenvalues -- 1.47038 1.47936 1.48520 1.48927 1.49056 Alpha virt. eigenvalues -- 1.49621 1.51136 1.51456 1.52045 1.52465 Alpha virt. eigenvalues -- 1.53538 1.54508 1.55313 1.55979 1.56114 Alpha virt. eigenvalues -- 1.57129 1.57577 1.58193 1.58518 1.59252 Alpha virt. eigenvalues -- 1.60859 1.61138 1.61491 1.62736 1.63286 Alpha virt. eigenvalues -- 1.63493 1.63812 1.64396 1.64917 1.65308 Alpha virt. eigenvalues -- 1.65819 1.66990 1.67247 1.67827 1.68521 Alpha virt. eigenvalues -- 1.69333 1.70153 1.70694 1.71402 1.71751 Alpha virt. eigenvalues -- 1.72906 1.73735 1.74338 1.74539 1.75001 Alpha virt. eigenvalues -- 1.77111 1.77597 1.78306 1.79380 1.79947 Alpha virt. eigenvalues -- 1.80968 1.81502 1.81751 1.82391 1.82808 Alpha virt. eigenvalues -- 1.83795 1.85399 1.86184 1.87257 1.87466 Alpha virt. eigenvalues -- 1.88957 1.89621 1.90410 1.91035 1.92095 Alpha virt. eigenvalues -- 1.92613 1.94332 1.94673 1.95282 1.96163 Alpha virt. eigenvalues -- 1.97148 1.98001 1.98699 1.99167 2.00366 Alpha virt. eigenvalues -- 2.02051 2.02812 2.03865 2.04201 2.04921 Alpha virt. eigenvalues -- 2.05180 2.06104 2.07528 2.08346 2.10125 Alpha virt. eigenvalues -- 2.10582 2.10935 2.11826 2.12733 2.13591 Alpha virt. eigenvalues -- 2.15140 2.15336 2.16409 2.18040 2.18679 Alpha virt. eigenvalues -- 2.18947 2.19753 2.20836 2.21224 2.21464 Alpha virt. eigenvalues -- 2.23621 2.23814 2.24514 2.26425 2.27725 Alpha virt. eigenvalues -- 2.28585 2.28880 2.31983 2.32449 2.34388 Alpha virt. eigenvalues -- 2.34781 2.34980 2.36771 2.37749 2.37849 Alpha virt. eigenvalues -- 2.39691 2.41400 2.42374 2.43481 2.45279 Alpha virt. eigenvalues -- 2.45996 2.48413 2.49915 2.50713 2.51896 Alpha virt. eigenvalues -- 2.52985 2.56527 2.58078 2.60390 2.61114 Alpha virt. eigenvalues -- 2.64476 2.65080 2.65992 2.67913 2.70621 Alpha virt. eigenvalues -- 2.71969 2.72735 2.73046 2.75016 2.77610 Alpha virt. eigenvalues -- 2.79864 2.81946 2.84192 2.88057 2.88517 Alpha virt. eigenvalues -- 2.89630 2.91957 2.92685 2.94577 2.96700 Alpha virt. eigenvalues -- 2.99731 3.01237 3.02267 3.04381 3.04922 Alpha virt. eigenvalues -- 3.06078 3.09894 3.12388 3.14631 3.16654 Alpha virt. eigenvalues -- 3.20672 3.23815 3.26302 3.27459 3.27522 Alpha virt. eigenvalues -- 3.28989 3.31087 3.32290 3.33532 3.34136 Alpha virt. eigenvalues -- 3.36240 3.36838 3.38253 3.39116 3.39444 Alpha virt. eigenvalues -- 3.43139 3.44027 3.45058 3.45379 3.48452 Alpha virt. eigenvalues -- 3.49095 3.49895 3.51222 3.52639 3.53962 Alpha virt. eigenvalues -- 3.54457 3.55147 3.56324 3.56665 3.57287 Alpha virt. eigenvalues -- 3.58569 3.59312 3.60274 3.62097 3.62573 Alpha virt. eigenvalues -- 3.63784 3.65164 3.66018 3.66618 3.68984 Alpha virt. eigenvalues -- 3.70404 3.71512 3.72229 3.73203 3.73917 Alpha virt. eigenvalues -- 3.75234 3.75436 3.76412 3.76706 3.77668 Alpha virt. eigenvalues -- 3.78715 3.80959 3.81242 3.82163 3.83719 Alpha virt. eigenvalues -- 3.85295 3.86253 3.86676 3.88924 3.89766 Alpha virt. eigenvalues -- 3.91016 3.92274 3.92927 3.93229 3.95155 Alpha virt. eigenvalues -- 3.97532 3.98899 3.99642 4.00653 4.02302 Alpha virt. eigenvalues -- 4.03244 4.04463 4.05365 4.06195 4.07742 Alpha virt. eigenvalues -- 4.08859 4.10823 4.11604 4.13227 4.13860 Alpha virt. eigenvalues -- 4.14790 4.16184 4.16548 4.18907 4.19749 Alpha virt. eigenvalues -- 4.20032 4.24134 4.25414 4.26005 4.27134 Alpha virt. eigenvalues -- 4.28343 4.29468 4.30133 4.31925 4.32793 Alpha virt. eigenvalues -- 4.34507 4.35363 4.37374 4.38239 4.39744 Alpha virt. eigenvalues -- 4.40761 4.42776 4.44246 4.45418 4.46045 Alpha virt. eigenvalues -- 4.49143 4.49437 4.50749 4.51700 4.52853 Alpha virt. eigenvalues -- 4.56039 4.56477 4.56543 4.56955 4.58054 Alpha virt. eigenvalues -- 4.59364 4.60198 4.63803 4.63830 4.64977 Alpha virt. eigenvalues -- 4.66944 4.69769 4.70046 4.71648 4.73561 Alpha virt. eigenvalues -- 4.74441 4.75772 4.76766 4.78485 4.79334 Alpha virt. eigenvalues -- 4.81339 4.83191 4.84940 4.87432 4.88849 Alpha virt. eigenvalues -- 4.89986 4.90930 4.91775 4.94597 4.95852 Alpha virt. eigenvalues -- 4.96473 4.97520 4.99753 5.02783 5.04410 Alpha virt. eigenvalues -- 5.05173 5.06633 5.07216 5.08755 5.09237 Alpha virt. eigenvalues -- 5.10055 5.12037 5.12765 5.15068 5.16196 Alpha virt. eigenvalues -- 5.17533 5.18698 5.19481 5.20157 5.22174 Alpha virt. eigenvalues -- 5.24564 5.25558 5.26309 5.28543 5.30091 Alpha virt. eigenvalues -- 5.31250 5.33750 5.34013 5.36648 5.38544 Alpha virt. eigenvalues -- 5.39639 5.41263 5.42116 5.44011 5.46200 Alpha virt. eigenvalues -- 5.47053 5.49687 5.51332 5.52472 5.55304 Alpha virt. eigenvalues -- 5.57897 5.58693 5.59273 5.61524 5.65278 Alpha virt. eigenvalues -- 5.67630 5.68788 5.69320 5.75014 5.77170 Alpha virt. eigenvalues -- 5.81032 5.84598 5.84913 5.87551 5.88813 Alpha virt. eigenvalues -- 5.90546 5.92299 5.93633 5.96003 5.96381 Alpha virt. eigenvalues -- 5.98647 6.01404 6.04873 6.06201 6.09410 Alpha virt. eigenvalues -- 6.11176 6.16040 6.17845 6.20158 6.20653 Alpha virt. eigenvalues -- 6.25059 6.33567 6.39324 6.42807 6.44591 Alpha virt. eigenvalues -- 6.47719 6.49703 6.57098 6.57679 6.59968 Alpha virt. eigenvalues -- 6.61684 6.63323 6.63541 6.67591 6.68057 Alpha virt. eigenvalues -- 6.70629 6.74504 6.76502 6.77687 6.78837 Alpha virt. eigenvalues -- 6.81702 6.87681 6.91186 6.94770 7.06589 Alpha virt. eigenvalues -- 7.07969 7.09788 7.16889 7.17817 7.23059 Alpha virt. eigenvalues -- 7.23708 7.25380 7.32947 7.39447 7.43119 Alpha virt. eigenvalues -- 7.54828 7.66750 7.75567 7.91832 7.96444 Alpha virt. eigenvalues -- 8.25012 8.34438 13.24786 14.76738 16.74580 Alpha virt. eigenvalues -- 17.30880 17.64364 17.72865 18.11759 18.40953 Alpha virt. eigenvalues -- 19.37602 Beta occ. eigenvalues -- -19.36736 -19.30670 -19.25582 -10.35532 -10.35374 Beta occ. eigenvalues -- -10.30150 -10.29489 -10.28322 -10.27632 -1.28212 Beta occ. eigenvalues -- -1.13436 -0.96318 -0.91347 -0.86519 -0.80122 Beta occ. eigenvalues -- -0.77448 -0.71211 -0.67215 -0.61182 -0.60537 Beta occ. eigenvalues -- -0.58445 -0.56363 -0.55401 -0.54025 -0.52564 Beta occ. eigenvalues -- -0.49587 -0.48171 -0.47388 -0.46037 -0.45789 Beta occ. eigenvalues -- -0.44369 -0.43596 -0.43116 -0.40752 -0.36741 Beta occ. eigenvalues -- -0.35056 Beta virt. eigenvalues -- -0.03358 0.02803 0.03394 0.03723 0.03998 Beta virt. eigenvalues -- 0.05057 0.05594 0.05658 0.05990 0.06258 Beta virt. eigenvalues -- 0.07747 0.07917 0.08233 0.08967 0.10055 Beta virt. eigenvalues -- 0.10654 0.11093 0.11257 0.11730 0.12092 Beta virt. eigenvalues -- 0.12238 0.12899 0.13180 0.13609 0.13938 Beta virt. eigenvalues -- 0.14042 0.14563 0.15189 0.15574 0.16028 Beta virt. eigenvalues -- 0.16321 0.17001 0.17507 0.18042 0.18761 Beta virt. eigenvalues -- 0.18962 0.19904 0.20247 0.20633 0.21462 Beta virt. eigenvalues -- 0.21628 0.22191 0.22935 0.23157 0.23413 Beta virt. eigenvalues -- 0.24000 0.24647 0.24961 0.25032 0.25530 Beta virt. eigenvalues -- 0.26022 0.26527 0.26947 0.27713 0.28240 Beta virt. eigenvalues -- 0.28378 0.28613 0.29796 0.29971 0.30295 Beta virt. eigenvalues -- 0.30738 0.31064 0.31562 0.31657 0.31993 Beta virt. eigenvalues -- 0.33245 0.33767 0.34214 0.34532 0.34805 Beta virt. eigenvalues -- 0.35461 0.36351 0.36643 0.36718 0.36822 Beta virt. eigenvalues -- 0.37378 0.37663 0.38492 0.38761 0.39027 Beta virt. eigenvalues -- 0.39357 0.40080 0.40646 0.40792 0.41214 Beta virt. eigenvalues -- 0.42029 0.42258 0.42458 0.42709 0.43399 Beta virt. eigenvalues -- 0.43626 0.44015 0.44591 0.44888 0.45416 Beta virt. eigenvalues -- 0.45787 0.46306 0.46738 0.47296 0.47624 Beta virt. eigenvalues -- 0.48656 0.49553 0.49735 0.50461 0.50877 Beta virt. eigenvalues -- 0.51400 0.51703 0.52222 0.52794 0.53133 Beta virt. eigenvalues -- 0.53888 0.54139 0.54587 0.55005 0.55363 Beta virt. eigenvalues -- 0.56023 0.56223 0.56991 0.57230 0.57898 Beta virt. eigenvalues -- 0.58509 0.59131 0.59746 0.60682 0.61613 Beta virt. eigenvalues -- 0.62035 0.62366 0.62850 0.63094 0.64123 Beta virt. eigenvalues -- 0.64233 0.65263 0.66603 0.66648 0.67556 Beta virt. eigenvalues -- 0.67854 0.68523 0.69807 0.69843 0.70757 Beta virt. eigenvalues -- 0.71411 0.72698 0.72950 0.73791 0.74242 Beta virt. eigenvalues -- 0.74544 0.75240 0.75475 0.76263 0.76873 Beta virt. eigenvalues -- 0.77589 0.77978 0.79040 0.79289 0.79952 Beta virt. eigenvalues -- 0.80240 0.81370 0.81734 0.82295 0.83067 Beta virt. eigenvalues -- 0.83216 0.83858 0.84360 0.85012 0.85177 Beta virt. eigenvalues -- 0.85498 0.86379 0.87108 0.87679 0.88736 Beta virt. eigenvalues -- 0.89123 0.89693 0.90414 0.90611 0.90918 Beta virt. eigenvalues -- 0.92084 0.92418 0.93135 0.93835 0.94096 Beta virt. eigenvalues -- 0.94896 0.95644 0.96449 0.97007 0.97255 Beta virt. eigenvalues -- 0.97543 0.98241 0.98587 0.99457 0.99866 Beta virt. eigenvalues -- 1.00397 1.01192 1.01649 1.03207 1.03659 Beta virt. eigenvalues -- 1.03782 1.04507 1.05384 1.06063 1.06266 Beta virt. eigenvalues -- 1.07046 1.07642 1.08098 1.09017 1.09605 Beta virt. eigenvalues -- 1.09892 1.10028 1.10455 1.11178 1.11621 Beta virt. eigenvalues -- 1.12580 1.13194 1.14104 1.14995 1.15676 Beta virt. eigenvalues -- 1.16187 1.17182 1.17627 1.18769 1.19164 Beta virt. eigenvalues -- 1.20112 1.20447 1.20920 1.21642 1.21992 Beta virt. eigenvalues -- 1.22424 1.23227 1.24319 1.24665 1.25375 Beta virt. eigenvalues -- 1.26772 1.27726 1.28156 1.28906 1.30205 Beta virt. eigenvalues -- 1.30569 1.31574 1.31914 1.33370 1.34177 Beta virt. eigenvalues -- 1.34500 1.35086 1.36119 1.36666 1.37275 Beta virt. eigenvalues -- 1.38661 1.39460 1.40025 1.40234 1.41522 Beta virt. eigenvalues -- 1.41906 1.42619 1.43482 1.43963 1.45568 Beta virt. eigenvalues -- 1.45970 1.47113 1.47975 1.48586 1.48984 Beta virt. eigenvalues -- 1.49145 1.49698 1.51230 1.51492 1.52077 Beta virt. eigenvalues -- 1.52547 1.53584 1.54571 1.55326 1.56054 Beta virt. eigenvalues -- 1.56160 1.57171 1.57600 1.58318 1.58576 Beta virt. eigenvalues -- 1.59317 1.60901 1.61211 1.61521 1.62754 Beta virt. eigenvalues -- 1.63345 1.63547 1.63864 1.64461 1.64990 Beta virt. eigenvalues -- 1.65333 1.65874 1.67026 1.67294 1.67908 Beta virt. eigenvalues -- 1.68548 1.69359 1.70176 1.70776 1.71523 Beta virt. eigenvalues -- 1.71816 1.72948 1.73776 1.74410 1.74635 Beta virt. eigenvalues -- 1.75051 1.77161 1.77620 1.78331 1.79468 Beta virt. eigenvalues -- 1.80004 1.81128 1.81573 1.81815 1.82549 Beta virt. eigenvalues -- 1.82935 1.83849 1.85490 1.86226 1.87448 Beta virt. eigenvalues -- 1.87561 1.89022 1.89713 1.90560 1.91105 Beta virt. eigenvalues -- 1.92168 1.92724 1.94420 1.94685 1.95452 Beta virt. eigenvalues -- 1.96348 1.97402 1.98108 1.98752 1.99491 Beta virt. eigenvalues -- 2.00459 2.02199 2.02949 2.04057 2.04254 Beta virt. eigenvalues -- 2.04989 2.05418 2.06471 2.07698 2.08473 Beta virt. eigenvalues -- 2.10314 2.10908 2.11581 2.12509 2.12833 Beta virt. eigenvalues -- 2.13875 2.15292 2.15685 2.16822 2.18541 Beta virt. eigenvalues -- 2.19045 2.19159 2.20095 2.21104 2.21455 Beta virt. eigenvalues -- 2.21663 2.23920 2.24396 2.25129 2.26556 Beta virt. eigenvalues -- 2.28048 2.28660 2.29446 2.32188 2.32579 Beta virt. eigenvalues -- 2.34662 2.34982 2.35197 2.37104 2.37936 Beta virt. eigenvalues -- 2.38090 2.39874 2.41595 2.42672 2.43764 Beta virt. eigenvalues -- 2.45412 2.46207 2.48774 2.50042 2.51034 Beta virt. eigenvalues -- 2.52140 2.53236 2.56679 2.58386 2.60711 Beta virt. eigenvalues -- 2.61285 2.64568 2.65155 2.66150 2.68236 Beta virt. eigenvalues -- 2.70861 2.72175 2.72791 2.73344 2.75305 Beta virt. eigenvalues -- 2.77805 2.80164 2.82253 2.84379 2.88121 Beta virt. eigenvalues -- 2.89096 2.89873 2.92012 2.93079 2.95107 Beta virt. eigenvalues -- 2.97134 2.99946 3.01408 3.02402 3.04454 Beta virt. eigenvalues -- 3.05337 3.06110 3.09957 3.12469 3.15577 Beta virt. eigenvalues -- 3.16782 3.20778 3.23869 3.26989 3.27535 Beta virt. eigenvalues -- 3.27766 3.29206 3.31176 3.32397 3.33599 Beta virt. eigenvalues -- 3.34471 3.36280 3.37068 3.38480 3.39296 Beta virt. eigenvalues -- 3.39486 3.43188 3.44057 3.45296 3.45394 Beta virt. eigenvalues -- 3.48632 3.49129 3.50089 3.51267 3.52671 Beta virt. eigenvalues -- 3.54053 3.54555 3.55182 3.56369 3.56707 Beta virt. eigenvalues -- 3.57304 3.58606 3.59333 3.60314 3.62115 Beta virt. eigenvalues -- 3.62639 3.63801 3.65198 3.66047 3.66644 Beta virt. eigenvalues -- 3.68997 3.70439 3.71552 3.72269 3.73258 Beta virt. eigenvalues -- 3.73966 3.75261 3.75506 3.76496 3.76720 Beta virt. eigenvalues -- 3.77689 3.78754 3.80977 3.81275 3.82252 Beta virt. eigenvalues -- 3.83756 3.85330 3.86344 3.86702 3.88970 Beta virt. eigenvalues -- 3.89792 3.91106 3.92313 3.92967 3.93271 Beta virt. eigenvalues -- 3.95179 3.97634 3.98968 3.99683 4.00741 Beta virt. eigenvalues -- 4.02346 4.03336 4.04513 4.05633 4.06230 Beta virt. eigenvalues -- 4.07766 4.08950 4.10863 4.11699 4.13286 Beta virt. eigenvalues -- 4.13932 4.14917 4.16311 4.16699 4.19033 Beta virt. eigenvalues -- 4.19804 4.20112 4.24423 4.25587 4.26139 Beta virt. eigenvalues -- 4.27273 4.28540 4.29748 4.30230 4.32481 Beta virt. eigenvalues -- 4.33119 4.34832 4.36224 4.38130 4.39132 Beta virt. eigenvalues -- 4.39811 4.40931 4.42963 4.44322 4.45505 Beta virt. eigenvalues -- 4.46268 4.49455 4.49542 4.50830 4.51885 Beta virt. eigenvalues -- 4.53125 4.56327 4.56585 4.56673 4.57004 Beta virt. eigenvalues -- 4.58118 4.59674 4.60269 4.63871 4.63882 Beta virt. eigenvalues -- 4.65097 4.67048 4.70017 4.71030 4.71731 Beta virt. eigenvalues -- 4.73764 4.74690 4.75855 4.77107 4.78562 Beta virt. eigenvalues -- 4.79489 4.81387 4.83466 4.85076 4.87478 Beta virt. eigenvalues -- 4.88946 4.90043 4.91038 4.91812 4.94669 Beta virt. eigenvalues -- 4.95918 4.96505 4.97611 4.99831 5.02806 Beta virt. eigenvalues -- 5.04568 5.05246 5.06686 5.07301 5.08846 Beta virt. eigenvalues -- 5.09333 5.10088 5.12072 5.12863 5.15107 Beta virt. eigenvalues -- 5.16235 5.17612 5.18707 5.19507 5.20198 Beta virt. eigenvalues -- 5.22232 5.24592 5.25608 5.26343 5.28568 Beta virt. eigenvalues -- 5.30125 5.31270 5.33776 5.34057 5.36667 Beta virt. eigenvalues -- 5.38569 5.39668 5.41298 5.42144 5.44055 Beta virt. eigenvalues -- 5.46249 5.47106 5.49729 5.51400 5.52495 Beta virt. eigenvalues -- 5.55486 5.57916 5.58793 5.59434 5.61603 Beta virt. eigenvalues -- 5.65349 5.67666 5.69194 5.69366 5.75226 Beta virt. eigenvalues -- 5.77218 5.81096 5.84769 5.85310 5.88821 Beta virt. eigenvalues -- 5.89542 5.90645 5.92782 5.93787 5.96047 Beta virt. eigenvalues -- 5.96783 5.98976 6.01497 6.05747 6.06329 Beta virt. eigenvalues -- 6.09524 6.11500 6.16387 6.19330 6.22065 Beta virt. eigenvalues -- 6.23936 6.28532 6.34022 6.39543 6.44715 Beta virt. eigenvalues -- 6.46117 6.48926 6.50608 6.57716 6.58957 Beta virt. eigenvalues -- 6.60723 6.61972 6.63409 6.64980 6.67927 Beta virt. eigenvalues -- 6.69792 6.70768 6.76371 6.78673 6.80633 Beta virt. eigenvalues -- 6.81849 6.83382 6.89205 6.94843 6.97732 Beta virt. eigenvalues -- 7.06716 7.07998 7.13952 7.17813 7.18794 Beta virt. eigenvalues -- 7.24257 7.25657 7.26218 7.34278 7.39513 Beta virt. eigenvalues -- 7.46181 7.54858 7.66754 7.76541 7.93115 Beta virt. eigenvalues -- 7.96446 8.26046 8.34443 13.27727 14.78150 Beta virt. eigenvalues -- 16.74582 17.30880 17.64385 17.72863 18.11763 Beta virt. eigenvalues -- 18.40958 19.37605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398257 0.475677 0.016603 -0.006074 -0.047775 -0.050892 2 C 0.475677 7.041017 0.443997 0.430820 -0.688351 0.014659 3 H 0.016603 0.443997 0.366891 -0.008729 -0.101392 0.012903 4 H -0.006074 0.430820 -0.008729 0.399342 -0.028167 0.001570 5 C -0.047775 -0.688351 -0.101392 -0.028167 6.167659 -0.452485 6 C -0.050892 0.014659 0.012903 0.001570 -0.452485 6.518860 7 H -0.006076 -0.000664 -0.008174 0.005055 -0.011091 0.340615 8 H -0.035512 -0.138313 -0.009587 -0.007317 -0.089629 0.438195 9 C 0.008579 -0.001384 0.002043 0.001196 0.033346 -0.057956 10 H 0.001248 0.013059 0.001774 -0.000475 -0.062010 0.018729 11 H 0.000301 -0.004074 0.000781 -0.000313 -0.007638 -0.019631 12 C -0.001892 -0.017747 0.000868 -0.000384 -0.051314 -0.015489 13 H 0.000370 0.000723 -0.000002 0.000054 -0.001513 -0.024514 14 H -0.000320 -0.000992 0.000212 -0.000076 0.012493 0.002955 15 C 0.005079 -0.063607 -0.012327 -0.025329 -0.183761 -0.096299 16 H -0.003419 -0.038363 -0.002579 -0.000495 0.029939 -0.011617 17 H 0.001732 0.013181 -0.000653 -0.001004 -0.048301 -0.066885 18 H -0.000945 -0.021028 -0.001756 -0.011966 -0.102462 0.019534 19 O 0.015027 0.013120 0.006452 0.003136 -0.768013 0.319868 20 H -0.005340 -0.056914 -0.003217 -0.001499 0.106204 -0.051636 21 O 0.000014 0.001049 -0.000041 0.000076 -0.010162 0.001016 22 O 0.000124 0.000705 -0.000051 0.000039 0.003847 -0.016076 7 8 9 10 11 12 1 H -0.006076 -0.035512 0.008579 0.001248 0.000301 -0.001892 2 C -0.000664 -0.138313 -0.001384 0.013059 -0.004074 -0.017747 3 H -0.008174 -0.009587 0.002043 0.001774 0.000781 0.000868 4 H 0.005055 -0.007317 0.001196 -0.000475 -0.000313 -0.000384 5 C -0.011091 -0.089629 0.033346 -0.062010 -0.007638 -0.051314 6 C 0.340615 0.438195 -0.057956 0.018729 -0.019631 -0.015489 7 H 0.709215 -0.079537 -0.125159 0.041320 -0.038121 -0.054090 8 H -0.079537 0.659999 -0.135501 -0.033211 0.008549 0.018178 9 C -0.125159 -0.135501 6.004429 0.274863 0.381775 -0.184656 10 H 0.041320 -0.033211 0.274863 0.664229 -0.009101 -0.039890 11 H -0.038121 0.008549 0.381775 -0.009101 0.568965 -0.041560 12 C -0.054090 0.018178 -0.184656 -0.039890 -0.041560 6.094195 13 H -0.003861 -0.025292 0.023711 -0.005949 0.009646 0.347951 14 H -0.005329 -0.000416 -0.011281 0.002814 -0.025680 0.341555 15 C -0.031059 0.034524 -0.023928 -0.020820 -0.009276 -0.004032 16 H -0.016484 0.010472 0.002535 -0.002807 0.000008 0.002972 17 H 0.001037 -0.001424 0.007320 -0.001638 -0.016229 -0.001288 18 H 0.001218 0.003705 0.002994 -0.000692 0.002956 -0.000253 19 O 0.005331 -0.015338 -0.004027 0.024940 0.004976 0.008655 20 H -0.008930 0.020283 0.013504 -0.041290 -0.001527 -0.000451 21 O 0.000663 0.005902 0.097176 -0.035582 0.005988 -0.095698 22 O 0.000327 -0.004885 0.022837 -0.023872 -0.030458 -0.039773 13 14 15 16 17 18 1 H 0.000370 -0.000320 0.005079 -0.003419 0.001732 -0.000945 2 C 0.000723 -0.000992 -0.063607 -0.038363 0.013181 -0.021028 3 H -0.000002 0.000212 -0.012327 -0.002579 -0.000653 -0.001756 4 H 0.000054 -0.000076 -0.025329 -0.000495 -0.001004 -0.011966 5 C -0.001513 0.012493 -0.183761 0.029939 -0.048301 -0.102462 6 C -0.024514 0.002955 -0.096299 -0.011617 -0.066885 0.019534 7 H -0.003861 -0.005329 -0.031059 -0.016484 0.001037 0.001218 8 H -0.025292 -0.000416 0.034524 0.010472 -0.001424 0.003705 9 C 0.023711 -0.011281 -0.023928 0.002535 0.007320 0.002994 10 H -0.005949 0.002814 -0.020820 -0.002807 -0.001638 -0.000692 11 H 0.009646 -0.025680 -0.009276 0.000008 -0.016229 0.002956 12 C 0.347951 0.341555 -0.004032 0.002972 -0.001288 -0.000253 13 H 0.457012 -0.045373 0.000730 -0.000116 0.000055 -0.000022 14 H -0.045373 0.443323 0.002007 0.000407 -0.000342 0.000036 15 C 0.000730 0.002007 6.451676 0.383192 0.389853 0.493462 16 H -0.000116 0.000407 0.383192 0.369888 0.002894 -0.015511 17 H 0.000055 -0.000342 0.389853 0.002894 0.387059 -0.012324 18 H -0.000022 0.000036 0.493462 -0.015511 -0.012324 0.460803 19 O 0.000536 0.000130 0.046196 -0.000454 0.000779 -0.002586 20 H -0.000971 0.000236 0.022503 -0.002367 0.021058 0.001924 21 O 0.035787 -0.060521 -0.001119 0.000105 0.000593 -0.000137 22 O 0.006183 0.026847 0.000447 0.000130 0.000613 0.000125 19 20 21 22 1 H 0.015027 -0.005340 0.000014 0.000124 2 C 0.013120 -0.056914 0.001049 0.000705 3 H 0.006452 -0.003217 -0.000041 -0.000051 4 H 0.003136 -0.001499 0.000076 0.000039 5 C -0.768013 0.106204 -0.010162 0.003847 6 C 0.319868 -0.051636 0.001016 -0.016076 7 H 0.005331 -0.008930 0.000663 0.000327 8 H -0.015338 0.020283 0.005902 -0.004885 9 C -0.004027 0.013504 0.097176 0.022837 10 H 0.024940 -0.041290 -0.035582 -0.023872 11 H 0.004976 -0.001527 0.005988 -0.030458 12 C 0.008655 -0.000451 -0.095698 -0.039773 13 H 0.000536 -0.000971 0.035787 0.006183 14 H 0.000130 0.000236 -0.060521 0.026847 15 C 0.046196 0.022503 -0.001119 0.000447 16 H -0.000454 -0.002367 0.000105 0.000130 17 H 0.000779 0.021058 0.000593 0.000613 18 H -0.002586 0.001924 -0.000137 0.000125 19 O 9.172181 0.089957 0.000056 -0.000129 20 H 0.089957 0.757114 -0.000411 0.000533 21 O 0.000056 -0.000411 8.560326 -0.286868 22 O -0.000129 0.000533 -0.286868 8.680194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000638 0.000497 0.000172 -0.000523 -0.001808 0.000886 2 C 0.000497 0.001960 0.000695 -0.001003 -0.003560 -0.001132 3 H 0.000172 0.000695 0.000095 -0.000159 -0.001028 0.000778 4 H -0.000523 -0.001003 -0.000159 0.000976 0.001644 -0.000527 5 C -0.001808 -0.003560 -0.001028 0.001644 0.002962 -0.000730 6 C 0.000886 -0.001132 0.000778 -0.000527 -0.000730 0.013414 7 H -0.001497 -0.004744 -0.000520 0.001002 0.003896 -0.016716 8 H 0.001808 0.003627 0.000159 -0.000877 0.003528 0.006384 9 C -0.000439 0.002669 -0.000170 0.000154 0.004496 0.000646 10 H -0.000412 -0.001747 -0.000132 0.000151 -0.006145 -0.012987 11 H -0.000088 -0.000763 -0.000039 0.000057 -0.001309 0.001273 12 C 0.000077 -0.000285 0.000056 -0.000074 0.002249 0.007623 13 H -0.000084 -0.000350 -0.000017 -0.000007 -0.001053 -0.003167 14 H 0.000052 0.000355 0.000014 0.000002 -0.000067 -0.001469 15 C 0.000151 0.000794 0.000006 -0.000136 -0.003023 0.001907 16 H 0.000061 0.000563 -0.000075 -0.000107 0.000549 0.001456 17 H -0.000025 0.000213 -0.000043 -0.000060 0.001352 0.002017 18 H 0.000155 0.000642 0.000150 -0.000181 -0.002004 -0.000131 19 O 0.000219 0.000616 0.000023 -0.000181 -0.000790 0.001197 20 H 0.000161 0.000935 0.000023 -0.000212 -0.000110 0.001766 21 O 0.000005 -0.000066 -0.000001 -0.000008 -0.000216 -0.000919 22 O 0.000008 0.000092 0.000016 -0.000005 0.000770 -0.000333 7 8 9 10 11 12 1 H -0.001497 0.001808 -0.000439 -0.000412 -0.000088 0.000077 2 C -0.004744 0.003627 0.002669 -0.001747 -0.000763 -0.000285 3 H -0.000520 0.000159 -0.000170 -0.000132 -0.000039 0.000056 4 H 0.001002 -0.000877 0.000154 0.000151 0.000057 -0.000074 5 C 0.003896 0.003528 0.004496 -0.006145 -0.001309 0.002249 6 C -0.016716 0.006384 0.000646 -0.012987 0.001273 0.007623 7 H 0.016952 -0.010389 -0.005291 0.003789 0.004729 0.013458 8 H -0.010389 0.016283 -0.006278 -0.004757 -0.002837 -0.008707 9 C -0.005291 -0.006278 0.084284 -0.042092 -0.010152 0.002163 10 H 0.003789 -0.004757 -0.042092 0.030080 0.008123 0.021796 11 H 0.004729 -0.002837 -0.010152 0.008123 0.007063 -0.004565 12 C 0.013458 -0.008707 0.002163 0.021796 -0.004565 -0.070005 13 H 0.001946 -0.003271 -0.012790 0.005031 0.001905 0.015999 14 H -0.004725 0.003670 0.006879 -0.008312 -0.001608 0.011287 15 C -0.001116 0.000928 -0.000251 -0.000896 -0.000828 0.000323 16 H -0.000409 0.000168 -0.000998 0.000007 -0.000348 -0.000460 17 H 0.001738 -0.000564 -0.004703 0.002020 0.000224 -0.000489 18 H -0.000590 0.000183 0.000624 -0.000337 0.000137 0.000163 19 O -0.000070 -0.000321 -0.000901 -0.000119 0.000267 0.000017 20 H -0.000298 0.000289 -0.001085 -0.000750 -0.000405 -0.000715 21 O 0.000207 -0.000550 -0.013574 0.025270 -0.000362 -0.019854 22 O -0.000130 0.000353 0.007780 -0.010741 0.001027 0.017737 13 14 15 16 17 18 1 H -0.000084 0.000052 0.000151 0.000061 -0.000025 0.000155 2 C -0.000350 0.000355 0.000794 0.000563 0.000213 0.000642 3 H -0.000017 0.000014 0.000006 -0.000075 -0.000043 0.000150 4 H -0.000007 0.000002 -0.000136 -0.000107 -0.000060 -0.000181 5 C -0.001053 -0.000067 -0.003023 0.000549 0.001352 -0.002004 6 C -0.003167 -0.001469 0.001907 0.001456 0.002017 -0.000131 7 H 0.001946 -0.004725 -0.001116 -0.000409 0.001738 -0.000590 8 H -0.003271 0.003670 0.000928 0.000168 -0.000564 0.000183 9 C -0.012790 0.006879 -0.000251 -0.000998 -0.004703 0.000624 10 H 0.005031 -0.008312 -0.000896 0.000007 0.002020 -0.000337 11 H 0.001905 -0.001608 -0.000828 -0.000348 0.000224 0.000137 12 C 0.015999 0.011287 0.000323 -0.000460 -0.000489 0.000163 13 H 0.007564 -0.004395 0.000080 -0.000026 0.000021 0.000007 14 H -0.004395 -0.000653 -0.000183 0.000145 0.000041 -0.000033 15 C 0.000080 -0.000183 0.001312 0.000776 -0.000500 -0.000021 16 H -0.000026 0.000145 0.000776 -0.000785 -0.000879 0.000635 17 H 0.000021 0.000041 -0.000500 -0.000879 0.000275 0.000307 18 H 0.000007 -0.000033 -0.000021 0.000635 0.000307 -0.000699 19 O 0.000010 -0.000046 0.000227 -0.000199 -0.000392 0.000574 20 H -0.000004 0.000097 0.000469 -0.000113 -0.000546 0.000443 21 O -0.005768 0.005818 -0.000006 -0.000084 -0.000095 0.000034 22 O 0.002864 -0.011446 -0.000070 -0.000017 -0.000169 -0.000011 19 20 21 22 1 H 0.000219 0.000161 0.000005 0.000008 2 C 0.000616 0.000935 -0.000066 0.000092 3 H 0.000023 0.000023 -0.000001 0.000016 4 H -0.000181 -0.000212 -0.000008 -0.000005 5 C -0.000790 -0.000110 -0.000216 0.000770 6 C 0.001197 0.001766 -0.000919 -0.000333 7 H -0.000070 -0.000298 0.000207 -0.000130 8 H -0.000321 0.000289 -0.000550 0.000353 9 C -0.000901 -0.001085 -0.013574 0.007780 10 H -0.000119 -0.000750 0.025270 -0.010741 11 H 0.000267 -0.000405 -0.000362 0.001027 12 C 0.000017 -0.000715 -0.019854 0.017737 13 H 0.000010 -0.000004 -0.005768 0.002864 14 H -0.000046 0.000097 0.005818 -0.011446 15 C 0.000227 0.000469 -0.000006 -0.000070 16 H -0.000199 -0.000113 -0.000084 -0.000017 17 H -0.000392 -0.000546 -0.000095 -0.000169 18 H 0.000574 0.000443 0.000034 -0.000011 19 O 0.000065 -0.000141 0.000050 -0.000029 20 H -0.000141 0.000234 -0.000311 0.000124 21 O 0.000050 -0.000311 0.456015 -0.155717 22 O -0.000029 0.000124 -0.155717 0.850653 Mulliken charges and spin densities: 1 2 1 H 0.235234 0.000016 2 C -1.416571 0.000008 3 H 0.295987 0.000004 4 H 0.250540 -0.000073 5 C 2.300577 -0.000397 6 C -0.825424 0.001235 7 H 0.283793 0.001224 8 H 0.376154 -0.001169 9 C -0.332416 0.010968 10 H 0.234361 0.006842 11 H 0.219661 0.001499 12 C -0.265858 -0.012208 13 H 0.224855 0.004493 14 H 0.317315 -0.004578 15 C -1.358114 -0.000060 16 H 0.291669 -0.000139 17 H 0.323914 -0.000259 18 H 0.182926 0.000045 19 O -0.920791 0.000074 20 H 0.141238 -0.000149 21 O -0.218212 0.289867 22 O -0.340837 0.702757 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.634811 -0.000046 5 C 2.300577 -0.000397 6 C -0.165478 0.001289 9 C 0.121606 0.019309 12 C 0.276312 -0.012292 15 C -0.559605 -0.000412 19 O -0.779553 -0.000075 21 O -0.218212 0.289867 22 O -0.340837 0.702757 APT charges: 1 1 H -0.004256 2 C 0.003177 3 H -0.000414 4 H -0.012333 5 C 0.515440 6 C 0.029376 7 H -0.024918 8 H -0.026443 9 C 0.002635 10 H -0.014387 11 H -0.000632 12 C 0.418637 13 H -0.009733 14 H -0.018366 15 C -0.027572 16 H 0.000145 17 H -0.014992 18 H -0.006237 19 O -0.630234 20 H 0.239599 21 O -0.309420 22 O -0.109073 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013826 5 C 0.515440 6 C -0.021985 9 C -0.012383 12 C 0.390537 15 C -0.048655 19 O -0.390635 21 O -0.309420 22 O -0.109073 Electronic spatial extent (au): = 1857.4294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6310 Y= -0.6156 Z= -1.1074 Tot= 2.0653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8526 YY= -54.6665 ZZ= -55.8300 XY= -6.2013 XZ= 2.7385 YZ= 2.4812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4029 YY= 5.7832 ZZ= 4.6197 XY= -6.2013 XZ= 2.7385 YZ= 2.4812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.8220 YYY= -1.7728 ZZZ= 5.3493 XYY= 4.9755 XXY= -11.1775 XXZ= -10.7964 XZZ= 11.0093 YZZ= 4.6174 YYZ= 4.1958 XYZ= -1.0180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2003.6430 YYYY= -300.6997 ZZZZ= -200.5140 XXXY= -50.6749 XXXZ= -0.4054 YYYX= 2.1328 YYYZ= -2.3292 ZZZX= -4.1672 ZZZY= 8.6881 XXYY= -353.6708 XXZZ= -354.8498 YYZZ= -87.2249 XXYZ= 8.6893 YYXZ= -4.4380 ZZXY= -5.8850 N-N= 4.806666176859D+02 E-N=-2.041250738521D+03 KE= 4.593160205895D+02 Exact polarizability: 102.930 4.312 86.794 0.510 -0.742 79.071 Approx polarizability: 93.251 4.848 96.078 -0.484 -2.582 91.698 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01287 -0.00459 -0.00429 2 C(13) 0.00004 0.04290 0.01531 0.01431 3 H(1) 0.00000 0.00595 0.00212 0.00198 4 H(1) 0.00002 0.10411 0.03715 0.03473 5 C(13) 0.00041 0.45816 0.16348 0.15283 6 C(13) -0.00087 -0.97618 -0.34833 -0.32562 7 H(1) 0.00002 0.08938 0.03189 0.02981 8 H(1) 0.00013 0.58604 0.20911 0.19548 9 C(13) 0.00624 7.01062 2.50156 2.33849 10 H(1) -0.00020 -0.89518 -0.31942 -0.29860 11 H(1) -0.00014 -0.63222 -0.22559 -0.21089 12 C(13) -0.01106 -12.42944 -4.43513 -4.14602 13 H(1) 0.00027 1.20372 0.42952 0.40152 14 H(1) 0.00327 14.63339 5.22156 4.88117 15 C(13) 0.00002 0.01791 0.00639 0.00597 16 H(1) 0.00000 0.00052 0.00018 0.00017 17 H(1) 0.00000 0.01589 0.00567 0.00530 18 H(1) 0.00000 -0.02140 -0.00763 -0.00714 19 O(17) 0.00002 -0.00985 -0.00352 -0.00329 20 H(1) 0.00000 0.00586 0.00209 0.00196 21 O(17) 0.04065 -24.64129 -8.79263 -8.21945 22 O(17) 0.03952 -23.95680 -8.54838 -7.99113 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000811 -0.000311 -0.000500 2 Atom 0.001148 -0.000525 -0.000623 3 Atom 0.000853 -0.000469 -0.000384 4 Atom 0.000742 -0.000357 -0.000386 5 Atom 0.002742 -0.001359 -0.001383 6 Atom 0.003845 -0.002035 -0.001809 7 Atom 0.002560 -0.001539 -0.001021 8 Atom 0.002128 -0.000451 -0.001677 9 Atom 0.018287 -0.000400 -0.017887 10 Atom 0.006570 -0.005370 -0.001200 11 Atom 0.013431 -0.005286 -0.008145 12 Atom 0.010896 -0.000433 -0.010463 13 Atom 0.000693 0.007000 -0.007693 14 Atom 0.000807 -0.000053 -0.000754 15 Atom 0.001806 -0.000839 -0.000966 16 Atom 0.001472 -0.000774 -0.000698 17 Atom 0.002197 -0.000789 -0.001408 18 Atom 0.001034 -0.000453 -0.000581 19 Atom 0.001352 -0.000678 -0.000674 20 Atom 0.001671 -0.001067 -0.000604 21 Atom -0.023902 -0.086115 0.110017 22 Atom -0.041677 -0.150136 0.191812 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000454 0.000059 0.000013 2 Atom 0.000422 0.000196 0.000047 3 Atom 0.000259 0.000383 0.000077 4 Atom 0.000099 0.000039 0.000013 5 Atom -0.000033 -0.000336 0.000076 6 Atom 0.001615 0.001377 0.000188 7 Atom 0.001217 0.001709 0.000550 8 Atom 0.002084 0.000154 0.000147 9 Atom -0.016272 0.000242 -0.000849 10 Atom 0.000660 -0.005917 0.000078 11 Atom -0.002247 0.000957 -0.001581 12 Atom 0.011789 0.006738 0.001759 13 Atom 0.011605 -0.000493 0.000695 14 Atom 0.009956 0.010202 0.007767 15 Atom -0.000522 0.000280 -0.000028 16 Atom -0.000522 0.000704 -0.000188 17 Atom -0.001290 -0.000078 0.000012 18 Atom -0.000390 0.000035 -0.000010 19 Atom 0.000226 -0.000616 -0.000081 20 Atom -0.000118 -0.001122 0.000039 21 Atom -0.738370 -0.833362 0.863282 22 Atom -1.421672 -1.558450 1.533428 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.269 -0.096 -0.090 -0.1129 0.2016 0.9729 1 H(1) Bbb -0.0005 -0.251 -0.089 -0.084 -0.3160 0.9211 -0.2275 Bcc 0.0010 0.520 0.185 0.173 0.9420 0.3332 0.0403 Baa -0.0006 -0.086 -0.031 -0.029 -0.1024 -0.0269 0.9944 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2319 0.9727 0.0024 Bcc 0.0013 0.170 0.061 0.057 0.9673 0.2304 0.1058 Baa -0.0005 -0.277 -0.099 -0.092 -0.1358 0.9755 -0.1731 3 H(1) Bbb -0.0005 -0.263 -0.094 -0.088 -0.2942 0.1271 0.9473 Bcc 0.0010 0.540 0.193 0.180 0.9461 0.1796 0.2697 Baa -0.0004 -0.208 -0.074 -0.070 -0.0019 -0.3512 0.9363 4 H(1) Bbb -0.0004 -0.193 -0.069 -0.064 -0.0962 0.9320 0.3494 Bcc 0.0008 0.402 0.143 0.134 0.9954 0.0894 0.0355 Baa -0.0015 -0.196 -0.070 -0.065 0.0603 -0.5802 0.8122 5 C(13) Bbb -0.0013 -0.175 -0.063 -0.059 0.0546 0.8144 0.5777 Bcc 0.0028 0.372 0.133 0.124 0.9967 -0.0096 -0.0808 Baa -0.0025 -0.337 -0.120 -0.112 -0.3018 0.8844 0.3560 6 C(13) Bbb -0.0020 -0.275 -0.098 -0.092 -0.1027 -0.4014 0.9101 Bcc 0.0046 0.612 0.218 0.204 0.9478 0.2382 0.2120 Baa -0.0019 -1.015 -0.362 -0.338 -0.1217 0.9306 -0.3451 7 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4243 0.2656 0.8657 Bcc 0.0036 1.916 0.684 0.639 0.8973 0.2518 0.3625 Baa -0.0017 -0.914 -0.326 -0.305 0.1951 -0.4249 0.8840 8 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 -0.4479 0.7633 0.4657 Bcc 0.0033 1.760 0.628 0.587 0.8726 0.4867 0.0414 Baa -0.0179 -2.408 -0.859 -0.803 0.0257 0.0721 0.9971 9 C(13) Bbb -0.0098 -1.311 -0.468 -0.437 0.5007 0.8623 -0.0753 Bcc 0.0277 3.719 1.327 1.241 0.8652 -0.5012 0.0139 Baa -0.0055 -2.945 -1.051 -0.982 -0.1822 0.9464 -0.2666 10 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 0.4389 0.3209 0.8393 Bcc 0.0098 5.220 1.863 1.741 0.8799 0.0359 -0.4738 Baa -0.0088 -4.721 -1.684 -1.575 0.0018 0.4068 0.9135 11 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 0.1320 0.9054 -0.4034 Bcc 0.0138 7.340 2.619 2.448 0.9913 -0.1213 0.0521 Baa -0.0128 -1.714 -0.612 -0.572 -0.3679 0.2228 0.9028 12 C(13) Bbb -0.0070 -0.940 -0.335 -0.313 -0.4087 0.8333 -0.3722 Bcc 0.0198 2.654 0.947 0.885 0.8352 0.5060 0.2155 Baa -0.0088 -4.688 -1.673 -1.564 0.6329 -0.4916 0.5981 13 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 -0.4805 0.3563 0.8014 Bcc 0.0159 8.470 3.022 2.825 0.6070 0.7946 0.0107 Baa -0.0106 -5.652 -2.017 -1.885 0.7736 -0.3339 -0.5385 14 H(1) Bbb -0.0081 -4.332 -1.546 -1.445 -0.1170 0.7600 -0.6393 Bcc 0.0187 9.984 3.563 3.330 0.6228 0.5576 0.5489 Baa -0.0010 -0.135 -0.048 -0.045 -0.1543 -0.3318 0.9306 15 C(13) Bbb -0.0009 -0.125 -0.045 -0.042 0.1403 0.9250 0.3531 Bcc 0.0019 0.259 0.093 0.086 0.9780 -0.1851 0.0962 Baa -0.0009 -0.497 -0.177 -0.166 -0.0942 0.6186 0.7801 16 H(1) Bbb -0.0009 -0.463 -0.165 -0.155 0.3372 0.7571 -0.5596 Bcc 0.0018 0.960 0.343 0.320 0.9367 -0.2103 0.2799 Baa -0.0014 -0.753 -0.269 -0.251 0.0562 0.0972 0.9937 17 H(1) Bbb -0.0013 -0.676 -0.241 -0.226 0.3446 0.9322 -0.1107 Bcc 0.0027 1.429 0.510 0.477 0.9371 -0.3486 -0.0188 Baa -0.0006 -0.310 -0.111 -0.104 -0.0110 0.0437 0.9990 18 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 0.2395 0.9701 -0.0398 Bcc 0.0011 0.603 0.215 0.201 0.9708 -0.2388 0.0212 Baa -0.0008 0.061 0.022 0.020 0.2570 0.1145 0.9596 19 O(17) Bbb -0.0007 0.051 0.018 0.017 -0.1333 0.9877 -0.0822 Bcc 0.0016 -0.112 -0.040 -0.037 0.9572 0.1068 -0.2691 Baa -0.0011 -0.575 -0.205 -0.192 0.2418 0.8285 0.5052 20 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 0.2944 -0.5587 0.7753 Bcc 0.0021 1.140 0.407 0.380 0.9246 -0.0388 -0.3790 Baa -0.8570 62.014 22.128 20.686 -0.0354 0.7302 -0.6823 21 O(17) Bbb -0.7732 55.948 19.964 18.662 0.8288 0.4029 0.3882 Bcc 1.6302 -117.962 -42.092 -39.348 -0.5584 0.5518 0.6195 Baa -1.5303 110.731 39.512 36.936 0.3622 0.8345 -0.4153 22 O(17) Bbb -1.4877 107.652 38.413 35.909 0.7394 0.0141 0.6732 Bcc 3.0180 -218.383 -77.924 -72.845 -0.5676 0.5509 0.6119 --------------------------------------------------------------------------------- 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 --- -0.0004 -0.0001 0.0013 4.6749 5.8370 12.7501 Low frequencies --- 42.8895 66.6012 105.2134 Diagonal vibrational polarizability: 44.2947854 30.3235948 60.6790349 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 -- 42.7371 66.5980 105.2003 Red. masses -- 4.0545 4.3893 3.2144 Frc consts -- 0.0044 0.0115 0.0210 IR Inten -- 3.5622 4.2098 0.5029 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.26 -0.09 0.10 -0.09 0.05 -0.05 -0.01 2 6 0.03 0.05 -0.14 0.02 0.10 -0.09 0.04 -0.07 -0.05 3 1 0.08 0.18 -0.14 0.10 0.10 -0.08 0.13 -0.11 -0.05 4 1 0.01 0.01 -0.14 0.03 0.17 -0.16 -0.01 -0.10 -0.15 5 6 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.04 0.00 0.01 6 6 0.02 0.02 0.04 0.01 -0.12 0.13 0.01 0.05 0.10 7 1 0.03 -0.02 0.04 0.07 -0.16 0.13 0.09 0.11 0.11 8 1 0.03 0.03 0.08 -0.08 -0.10 0.16 0.00 0.03 0.03 9 6 0.00 0.07 0.02 0.01 -0.17 0.17 -0.01 -0.01 0.21 10 1 -0.06 0.25 0.01 0.05 -0.31 0.18 0.04 -0.29 0.23 11 1 0.04 0.01 -0.13 -0.03 -0.12 0.30 -0.07 0.09 0.45 12 6 -0.01 -0.02 0.21 0.03 -0.07 0.00 -0.01 0.11 -0.09 13 1 -0.01 0.08 0.45 0.17 -0.09 -0.04 0.03 0.00 -0.34 14 1 -0.02 -0.29 0.22 -0.10 -0.01 -0.02 -0.11 0.39 -0.12 15 6 0.04 0.03 0.13 0.20 0.00 -0.02 -0.08 -0.01 -0.03 16 1 0.14 0.13 0.16 0.36 -0.03 0.00 -0.04 -0.03 -0.03 17 1 -0.01 -0.02 0.26 0.16 -0.04 0.08 -0.14 0.04 -0.01 18 1 0.01 0.01 0.08 0.19 0.07 -0.17 -0.12 -0.05 -0.09 19 8 -0.10 -0.13 -0.02 -0.10 0.04 -0.01 -0.14 0.04 0.00 20 1 -0.13 -0.18 0.08 -0.03 -0.05 0.04 -0.14 0.01 0.03 21 8 0.00 0.11 0.05 0.05 0.02 -0.13 0.04 -0.02 -0.06 22 8 0.04 -0.10 -0.28 -0.22 0.16 -0.04 0.20 -0.08 -0.06 4 5 6 A A A Frequencies -- 133.0190 150.1801 230.4148 Red. masses -- 2.3402 4.0123 1.0633 Frc consts -- 0.0244 0.0533 0.0333 IR Inten -- 1.5867 0.4704 4.7743 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.11 0.23 -0.10 -0.08 0.26 -0.13 -0.37 2 6 -0.03 0.03 -0.02 0.13 -0.10 -0.06 0.00 -0.01 0.02 3 1 -0.05 0.13 -0.02 0.19 -0.07 -0.06 -0.28 0.41 0.01 4 1 -0.02 0.01 0.04 0.05 -0.22 -0.11 0.00 -0.27 0.43 5 6 -0.02 -0.03 0.04 0.00 0.03 0.02 0.00 0.00 -0.01 6 6 -0.03 -0.11 0.12 0.06 0.12 0.09 0.01 0.01 -0.01 7 1 -0.12 -0.39 0.11 0.04 0.02 0.09 0.02 0.04 -0.01 8 1 0.01 -0.03 0.39 0.12 0.14 0.17 0.01 0.01 -0.04 9 6 0.00 0.07 -0.15 0.08 0.19 -0.03 -0.01 0.00 0.03 10 1 0.12 0.29 -0.15 0.11 0.39 -0.03 -0.01 -0.05 0.03 11 1 -0.09 0.01 -0.36 0.15 0.10 -0.23 0.00 0.01 0.07 12 6 0.01 0.06 -0.11 -0.04 -0.05 0.05 -0.01 0.00 0.01 13 1 -0.04 0.05 -0.14 -0.18 0.03 0.23 -0.01 0.00 0.01 14 1 0.08 0.09 -0.10 -0.16 -0.27 0.05 -0.02 0.01 0.01 15 6 0.09 -0.03 0.01 -0.10 0.02 0.02 -0.01 0.00 -0.04 16 1 0.33 -0.04 0.05 -0.08 0.04 0.02 0.24 -0.01 0.00 17 1 -0.01 -0.04 0.18 -0.16 0.08 0.05 -0.17 0.05 0.14 18 1 0.04 -0.01 -0.20 -0.15 -0.06 -0.01 -0.10 -0.06 -0.27 19 8 -0.11 0.00 0.03 -0.09 0.02 0.01 0.02 0.02 -0.01 20 1 0.00 -0.12 0.06 -0.11 0.01 0.05 0.19 -0.14 -0.01 21 8 -0.01 0.00 0.00 0.12 -0.20 -0.16 0.00 -0.01 0.00 22 8 0.10 0.01 0.06 -0.13 0.02 0.08 -0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 260.1958 285.6920 293.3277 Red. masses -- 1.4954 1.1209 2.0559 Frc consts -- 0.0597 0.0539 0.1042 IR Inten -- 13.1673 82.2691 21.5382 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.21 -0.13 0.06 0.26 0.24 -0.07 -0.13 2 6 0.05 -0.04 0.01 -0.03 -0.01 0.05 0.14 -0.05 -0.05 3 1 0.18 -0.25 0.02 0.05 -0.23 0.05 0.18 0.04 -0.04 4 1 0.03 0.04 -0.18 -0.01 0.13 -0.11 0.07 -0.17 -0.06 5 6 0.03 0.00 0.00 -0.01 0.01 0.00 0.05 0.01 0.01 6 6 0.01 0.03 -0.03 0.00 0.03 -0.03 0.02 0.00 0.06 7 1 0.02 0.08 -0.03 0.01 0.11 -0.03 0.03 -0.07 0.06 8 1 0.04 0.01 -0.07 0.01 0.01 -0.10 0.03 0.02 0.13 9 6 -0.04 0.04 0.01 0.01 0.01 0.00 -0.02 0.04 0.01 10 1 -0.06 0.00 0.01 0.03 0.00 0.00 0.06 0.03 0.02 11 1 -0.04 0.06 0.04 0.02 0.01 0.02 -0.03 0.04 0.01 12 6 -0.07 0.04 -0.02 0.01 0.00 0.02 -0.08 0.03 -0.06 13 1 -0.11 0.02 -0.06 0.00 0.01 0.04 -0.11 -0.01 -0.17 14 1 -0.07 0.08 -0.02 0.00 -0.03 0.02 -0.05 0.16 -0.07 15 6 0.07 0.00 0.01 0.00 0.01 -0.02 0.06 0.01 0.00 16 1 0.55 0.03 0.08 0.16 0.01 0.00 -0.29 -0.02 -0.05 17 1 -0.17 0.04 0.36 -0.08 0.02 0.09 0.26 -0.05 -0.25 18 1 -0.06 -0.06 -0.40 -0.04 -0.01 -0.15 0.18 0.09 0.32 19 8 0.07 -0.02 0.01 -0.05 0.00 -0.02 0.03 0.03 0.01 20 1 -0.20 0.24 -0.02 0.58 -0.61 0.05 0.43 -0.34 0.03 21 8 -0.08 -0.01 0.01 0.02 0.00 0.00 -0.15 0.01 0.05 22 8 -0.04 -0.03 -0.01 0.00 0.01 0.00 -0.08 -0.05 -0.03 10 11 12 A A A Frequencies -- 299.9965 353.8665 401.2187 Red. masses -- 3.1799 2.1775 2.6693 Frc consts -- 0.1686 0.1607 0.2532 IR Inten -- 5.3352 0.7777 2.5187 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.07 0.01 0.20 -0.11 0.09 -0.13 0.09 -0.05 2 6 0.12 -0.08 -0.02 0.00 -0.11 0.09 0.01 0.11 0.02 3 1 0.22 -0.11 -0.02 -0.17 -0.10 0.08 0.06 0.18 0.02 4 1 0.02 -0.20 -0.13 -0.02 -0.25 0.26 0.05 0.21 -0.01 5 6 -0.01 0.07 0.03 -0.02 -0.01 0.01 0.02 0.01 0.10 6 6 -0.02 0.00 -0.02 0.00 0.08 -0.09 0.06 0.12 0.02 7 1 -0.11 0.02 -0.03 -0.05 0.31 -0.10 -0.02 0.27 0.02 8 1 -0.11 0.00 -0.06 0.07 0.01 -0.31 0.11 0.06 -0.13 9 6 0.08 -0.16 -0.11 0.01 0.02 -0.03 0.12 0.02 -0.03 10 1 0.12 -0.17 -0.11 -0.05 -0.02 -0.03 0.18 0.00 -0.02 11 1 0.11 -0.15 -0.08 0.07 0.02 0.02 0.19 0.02 0.00 12 6 0.12 -0.13 -0.08 0.00 0.00 0.00 0.06 -0.04 -0.07 13 1 0.19 -0.14 -0.10 0.00 0.00 0.02 0.02 -0.07 -0.15 14 1 0.26 -0.08 -0.07 0.02 -0.03 0.00 0.15 0.06 -0.07 15 6 -0.12 0.09 0.10 0.18 0.00 0.02 -0.03 -0.07 -0.14 16 1 0.10 0.22 0.14 0.08 -0.02 0.01 -0.01 -0.40 -0.17 17 1 -0.30 0.14 0.33 0.37 -0.20 -0.06 -0.06 0.12 -0.31 18 1 -0.23 -0.08 -0.05 0.31 0.22 0.14 -0.06 -0.03 -0.33 19 8 -0.09 0.14 0.03 -0.16 0.02 -0.01 -0.06 -0.12 0.10 20 1 -0.02 0.08 0.02 -0.28 0.08 0.05 -0.26 -0.01 0.20 21 8 -0.04 0.07 0.09 0.00 0.00 0.00 -0.05 0.01 0.07 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.03 13 14 15 A A A Frequencies -- 437.1373 477.2834 546.0206 Red. masses -- 2.4621 2.9838 2.9745 Frc consts -- 0.2772 0.4005 0.5225 IR Inten -- 3.8962 9.1914 3.1986 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 0.30 0.37 0.02 0.15 0.06 0.14 0.16 2 6 -0.06 -0.01 0.11 0.11 -0.02 0.06 0.16 0.13 0.11 3 1 -0.35 -0.19 0.09 0.11 -0.11 0.06 0.01 0.10 0.11 4 1 0.03 0.04 0.32 0.01 -0.23 0.04 0.28 0.27 0.25 5 6 0.04 0.04 -0.13 -0.01 0.15 0.02 0.19 -0.02 0.00 6 6 0.08 0.00 0.08 -0.12 0.00 0.03 0.09 -0.12 -0.08 7 1 0.19 -0.30 0.09 -0.13 -0.16 0.03 0.06 0.00 -0.08 8 1 0.02 0.08 0.35 -0.28 0.06 0.20 0.10 -0.15 -0.17 9 6 0.09 0.03 0.04 -0.08 -0.08 -0.02 -0.06 -0.02 -0.02 10 1 0.15 0.03 0.05 -0.09 -0.05 -0.02 -0.17 -0.03 -0.03 11 1 0.09 0.03 0.04 -0.07 -0.09 -0.03 -0.16 -0.01 -0.03 12 6 0.05 0.01 -0.05 -0.04 -0.05 0.02 -0.08 0.03 0.03 13 1 0.01 -0.05 -0.19 0.05 0.00 0.16 -0.07 0.07 0.13 14 1 0.08 0.17 -0.05 -0.08 -0.19 0.02 -0.15 -0.10 0.03 15 6 -0.02 0.10 0.01 0.01 0.17 -0.11 -0.05 -0.05 0.01 16 1 -0.03 0.27 0.03 0.01 -0.06 -0.14 -0.19 0.02 0.00 17 1 -0.05 0.06 0.10 0.05 0.23 -0.25 -0.21 0.20 -0.02 18 1 -0.04 0.01 0.09 0.03 0.27 -0.22 -0.17 -0.38 0.10 19 8 -0.02 -0.08 -0.15 0.02 -0.18 0.01 -0.13 0.02 -0.04 20 1 -0.19 0.00 -0.05 -0.15 -0.15 0.19 -0.19 -0.05 0.14 21 8 -0.02 -0.01 0.06 -0.01 0.03 -0.06 -0.06 0.00 -0.05 22 8 -0.08 -0.04 -0.03 0.09 0.05 0.03 0.04 0.01 0.02 16 17 18 A A A Frequencies -- 577.7357 763.1193 781.3283 Red. masses -- 3.5878 1.1359 3.7256 Frc consts -- 0.7056 0.3898 1.3400 IR Inten -- 3.5315 2.1329 1.7083 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.02 0.02 0.00 -0.01 0.00 0.18 0.12 0.13 2 6 0.07 0.02 0.02 -0.01 -0.01 0.00 0.14 0.10 0.06 3 1 0.13 0.01 0.02 -0.02 -0.01 0.00 0.10 0.07 0.07 4 1 0.01 -0.07 -0.03 0.00 -0.01 0.01 0.16 0.11 0.12 5 6 0.01 0.04 0.03 0.01 -0.01 0.00 -0.02 0.03 -0.01 6 6 -0.07 -0.10 -0.09 -0.01 -0.04 0.05 -0.20 0.17 0.08 7 1 -0.16 -0.12 -0.09 0.10 0.36 0.05 -0.25 0.09 0.08 8 1 -0.11 -0.08 -0.04 -0.06 -0.15 -0.34 -0.32 0.20 0.15 9 6 -0.11 0.01 -0.05 -0.01 -0.04 0.05 -0.06 -0.02 0.00 10 1 -0.30 0.00 -0.06 0.11 0.52 0.03 0.00 0.12 0.00 11 1 -0.30 0.05 -0.03 -0.03 -0.22 -0.47 0.09 -0.07 -0.09 12 6 0.09 0.19 0.06 -0.01 -0.02 0.02 0.00 -0.06 -0.01 13 1 -0.04 0.03 -0.32 0.12 -0.12 -0.21 0.08 -0.13 -0.16 14 1 0.22 0.55 0.05 -0.11 0.25 -0.01 0.03 0.13 -0.01 15 6 0.00 0.05 -0.02 0.00 0.04 -0.01 0.00 -0.25 0.07 16 1 -0.04 -0.03 -0.03 -0.02 0.07 -0.01 0.05 -0.28 0.08 17 1 -0.01 0.12 -0.08 -0.02 0.06 0.00 0.04 -0.35 0.10 18 1 -0.01 0.04 -0.04 -0.02 0.00 0.00 0.02 -0.20 0.06 19 8 -0.02 -0.01 0.04 0.01 -0.01 -0.01 0.03 0.01 -0.19 20 1 -0.03 -0.05 0.10 -0.01 0.01 -0.02 0.01 0.00 -0.16 21 8 0.22 -0.09 0.11 0.00 0.00 -0.01 0.07 0.01 0.03 22 8 -0.15 -0.07 -0.07 0.01 0.01 0.00 0.00 0.02 -0.01 19 20 21 A A A Frequencies -- 870.7068 920.6229 947.4785 Red. masses -- 1.4531 2.4296 1.6008 Frc consts -- 0.6491 1.2132 0.8467 IR Inten -- 2.5174 9.9416 0.9124 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 -0.28 -0.05 0.01 -0.28 -0.12 -0.22 2 6 0.00 -0.01 0.00 0.00 -0.08 -0.08 0.08 -0.02 0.11 3 1 -0.02 0.00 0.00 -0.36 -0.11 -0.10 0.34 0.36 0.12 4 1 0.02 0.01 0.03 0.22 0.22 0.19 0.14 0.23 -0.06 5 6 0.01 -0.02 0.02 0.13 -0.05 -0.06 -0.06 -0.09 0.02 6 6 -0.06 -0.03 0.12 -0.06 0.09 0.06 0.01 -0.02 0.00 7 1 -0.09 0.40 0.11 -0.21 0.08 0.05 0.00 0.00 0.00 8 1 -0.04 -0.16 -0.30 -0.01 0.09 0.07 0.11 -0.03 -0.01 9 6 -0.01 0.01 -0.02 -0.07 0.01 -0.04 -0.01 0.02 0.00 10 1 0.29 -0.15 0.01 -0.10 -0.10 -0.03 0.00 -0.04 0.00 11 1 -0.34 0.10 0.11 0.03 0.03 0.07 0.04 0.03 0.04 12 6 0.05 0.07 -0.06 -0.11 -0.10 -0.04 -0.05 -0.04 -0.02 13 1 -0.15 0.24 0.33 -0.13 -0.14 -0.14 -0.08 -0.05 -0.04 14 1 0.22 -0.39 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.02 15 6 0.02 0.02 -0.02 0.07 0.03 -0.06 -0.06 0.06 -0.08 16 1 -0.05 0.10 -0.02 -0.12 0.36 -0.06 0.11 0.38 -0.03 17 1 -0.04 0.09 0.00 -0.12 0.19 0.05 0.09 -0.33 0.15 18 1 -0.01 -0.08 0.04 -0.04 -0.34 0.16 0.10 0.35 0.05 19 8 0.02 -0.01 -0.06 -0.01 0.00 0.10 0.00 -0.01 -0.03 20 1 -0.02 0.03 -0.07 0.00 -0.01 0.11 -0.01 0.02 -0.08 21 8 0.00 -0.01 0.01 0.10 0.03 0.07 0.04 0.01 0.03 22 8 -0.02 -0.02 0.00 0.01 0.04 -0.02 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 961.7850 983.9347 1016.0510 Red. masses -- 2.7333 2.1660 1.3695 Frc consts -- 1.4897 1.2355 0.8330 IR Inten -- 20.6096 29.9471 2.0773 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.03 -0.45 -0.21 -0.26 -0.20 0.01 0.09 2 6 0.07 -0.02 -0.03 -0.05 -0.12 0.02 0.06 -0.04 -0.06 3 1 -0.19 0.01 -0.04 0.07 0.18 0.03 -0.34 -0.08 -0.08 4 1 0.28 0.26 0.18 0.04 0.15 -0.08 0.29 0.25 0.25 5 6 0.01 -0.02 -0.10 0.08 -0.04 0.14 0.00 0.00 0.00 6 6 -0.07 0.08 0.00 -0.01 0.06 0.03 0.06 0.01 0.02 7 1 -0.11 -0.03 0.00 -0.30 -0.01 0.01 0.13 0.02 0.02 8 1 -0.21 0.11 0.09 0.07 0.08 0.11 -0.08 0.01 -0.01 9 6 0.00 -0.05 0.00 -0.01 -0.03 -0.04 -0.02 -0.05 -0.02 10 1 -0.10 0.10 -0.01 -0.23 -0.05 -0.05 0.03 -0.02 -0.02 11 1 0.02 -0.07 -0.07 0.11 -0.02 0.03 -0.15 -0.06 -0.08 12 6 0.19 0.12 0.09 0.06 0.03 0.08 -0.04 0.03 -0.01 13 1 0.37 0.12 0.10 0.20 -0.03 -0.07 -0.10 0.05 0.05 14 1 0.05 0.05 0.07 -0.04 0.17 0.05 0.01 -0.04 0.00 15 6 -0.02 -0.03 -0.08 0.04 0.08 0.05 -0.08 0.02 0.08 16 1 0.06 0.39 -0.03 -0.07 -0.21 0.00 0.14 -0.40 0.06 17 1 0.03 -0.33 0.19 -0.05 0.39 -0.18 0.15 -0.09 -0.13 18 1 0.06 0.03 0.14 -0.05 -0.05 -0.09 0.04 0.46 -0.22 19 8 -0.01 -0.01 0.11 0.01 0.02 -0.14 0.00 0.01 0.01 20 1 0.03 0.01 0.04 -0.05 -0.05 0.03 0.06 0.03 -0.11 21 8 -0.13 -0.04 -0.10 -0.05 -0.02 -0.05 0.02 0.00 0.02 22 8 -0.01 -0.05 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1068.0231 1072.5197 1092.5960 Red. masses -- 2.0011 2.8141 1.8654 Frc consts -- 1.3448 1.9073 1.3120 IR Inten -- 5.3765 16.3359 0.3916 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.10 -0.17 -0.08 -0.05 -0.07 0.29 0.15 0.18 2 6 -0.07 -0.03 0.04 -0.04 -0.03 0.00 -0.01 0.08 -0.04 3 1 0.18 0.12 0.05 0.02 0.03 0.00 -0.08 -0.17 -0.03 4 1 -0.17 -0.08 -0.19 -0.06 -0.03 -0.07 -0.09 -0.15 0.06 5 6 0.05 0.08 -0.02 0.04 0.08 0.02 -0.05 -0.03 0.04 6 6 0.14 0.11 0.04 -0.01 0.00 0.00 0.10 0.02 0.14 7 1 0.47 0.00 0.06 -0.17 0.01 -0.01 -0.16 0.24 0.12 8 1 -0.06 0.16 0.13 -0.32 0.01 -0.04 0.49 -0.06 -0.06 9 6 -0.15 -0.10 -0.03 0.21 -0.16 -0.08 -0.04 -0.06 -0.14 10 1 -0.12 0.05 -0.04 0.34 -0.18 -0.07 -0.30 -0.27 -0.14 11 1 -0.40 -0.12 -0.18 0.22 -0.16 -0.07 0.06 0.00 0.08 12 6 0.01 0.01 -0.05 -0.18 0.17 0.08 -0.02 0.01 0.09 13 1 0.02 0.06 0.08 -0.38 0.18 0.08 0.06 -0.09 -0.13 14 1 0.12 -0.15 -0.02 -0.22 0.18 0.09 -0.01 0.22 0.07 15 6 0.00 -0.06 -0.02 -0.01 -0.05 -0.04 -0.03 0.00 -0.04 16 1 0.02 0.07 0.00 0.03 0.16 -0.01 0.03 0.16 -0.01 17 1 0.01 -0.16 0.09 0.00 -0.21 0.13 0.01 -0.13 0.07 18 1 0.03 -0.06 0.09 0.02 -0.07 0.10 0.03 0.08 0.04 19 8 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 20 1 -0.12 -0.12 0.34 -0.11 -0.07 0.26 0.07 0.04 -0.18 21 8 0.02 0.00 0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.02 22 8 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1147.1250 1210.9590 1244.1411 Red. masses -- 1.7127 2.0504 2.8644 Frc consts -- 1.3279 1.7715 2.6123 IR Inten -- 41.2030 9.5126 6.5596 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.03 0.10 0.07 0.10 -0.07 -0.10 -0.15 2 6 0.03 0.02 0.05 0.00 0.03 -0.04 0.00 -0.04 0.06 3 1 0.18 0.10 0.06 -0.10 -0.13 -0.04 0.16 0.18 0.06 4 1 0.02 0.04 -0.02 -0.02 -0.08 0.07 0.01 0.10 -0.13 5 6 -0.09 -0.10 -0.06 0.01 -0.05 0.11 0.01 0.07 -0.20 6 6 0.01 0.09 -0.01 0.01 0.03 -0.04 -0.03 -0.06 0.09 7 1 0.26 -0.10 0.01 -0.28 -0.11 -0.05 0.19 0.21 0.10 8 1 0.01 0.13 0.12 0.24 0.06 0.13 0.02 -0.14 -0.19 9 6 0.00 -0.10 -0.02 -0.01 -0.05 0.07 0.00 0.06 -0.09 10 1 0.18 0.00 -0.02 -0.12 0.19 0.05 -0.05 -0.24 -0.08 11 1 0.00 -0.13 -0.12 0.16 -0.15 -0.15 0.27 0.11 0.16 12 6 -0.04 0.07 0.01 -0.04 0.06 -0.12 -0.06 -0.01 0.02 13 1 -0.03 0.10 0.07 0.41 0.22 0.28 0.49 -0.01 0.03 14 1 0.00 -0.01 0.02 -0.38 -0.25 -0.15 -0.11 0.15 0.00 15 6 0.08 0.04 0.02 -0.01 0.01 -0.04 0.00 0.00 0.07 16 1 -0.14 -0.04 -0.02 0.02 0.15 -0.02 0.00 -0.27 0.04 17 1 -0.09 0.37 -0.11 -0.01 -0.05 0.05 0.07 0.01 -0.09 18 1 -0.07 -0.24 -0.05 0.02 0.05 0.04 -0.06 -0.03 -0.11 19 8 -0.04 -0.03 0.04 0.01 0.01 -0.03 0.00 0.00 0.04 20 1 0.21 0.21 -0.61 0.00 -0.02 0.00 -0.03 -0.03 0.12 21 8 0.02 0.00 0.00 0.08 0.09 0.01 0.06 0.14 -0.07 22 8 -0.01 -0.01 0.00 -0.05 -0.12 0.05 -0.05 -0.15 0.08 31 32 33 A A A Frequencies -- 1261.6053 1282.6877 1289.8606 Red. masses -- 2.4528 1.5207 1.5986 Frc consts -- 2.3001 1.4742 1.5670 IR Inten -- 47.7284 24.8953 2.4343 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.01 -0.15 0.09 0.05 0.04 0.01 -0.01 0.00 2 6 -0.09 0.07 0.05 -0.02 0.03 -0.03 0.01 -0.01 0.01 3 1 0.25 -0.12 0.06 -0.01 -0.12 -0.02 0.03 0.05 0.01 4 1 -0.29 -0.23 -0.20 -0.04 -0.09 0.06 0.05 0.07 0.00 5 6 0.23 -0.15 -0.13 0.06 -0.08 0.07 -0.02 0.01 -0.07 6 6 -0.03 0.05 0.03 -0.06 0.03 -0.05 -0.06 -0.02 0.02 7 1 -0.39 0.06 0.02 0.29 -0.11 -0.02 0.12 0.01 0.03 8 1 -0.19 0.06 0.03 0.11 0.05 0.07 0.53 -0.07 -0.02 9 6 0.01 -0.02 0.02 -0.07 0.00 -0.01 -0.07 -0.04 0.01 10 1 -0.11 0.06 0.01 0.63 -0.04 0.04 0.09 0.06 0.01 11 1 0.00 -0.03 -0.03 0.10 -0.01 0.04 0.63 -0.13 0.00 12 6 0.02 0.02 -0.02 -0.05 -0.01 0.06 0.00 0.07 -0.04 13 1 -0.06 0.04 0.03 0.07 -0.06 -0.06 0.15 0.12 0.10 14 1 -0.07 -0.06 -0.02 0.54 0.15 0.13 0.01 -0.17 -0.03 15 6 -0.09 0.04 0.04 -0.03 0.02 -0.01 0.00 0.02 0.03 16 1 0.19 -0.10 0.06 0.05 0.07 0.00 -0.01 -0.12 0.01 17 1 0.16 -0.08 -0.18 0.02 -0.02 -0.02 0.05 -0.02 -0.03 18 1 0.02 0.36 -0.16 0.02 0.12 0.00 -0.06 -0.06 -0.07 19 8 -0.03 0.00 0.04 0.00 0.02 -0.02 0.02 0.02 0.00 20 1 0.05 0.04 -0.12 -0.07 -0.03 0.15 -0.10 -0.09 0.31 21 8 -0.01 -0.03 0.02 0.01 0.04 -0.06 -0.02 -0.10 0.06 22 8 0.01 0.03 -0.02 -0.01 -0.04 0.03 0.02 0.07 -0.05 34 35 36 A A A Frequencies -- 1338.2550 1351.1578 1358.8854 Red. masses -- 1.2477 1.2334 1.3918 Frc consts -- 1.3166 1.3266 1.5143 IR Inten -- 2.8123 4.2575 22.7084 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 -0.13 -0.02 -0.06 0.15 0.07 0.13 2 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.03 3 1 0.01 0.05 0.01 -0.10 -0.08 -0.01 0.16 -0.03 -0.01 4 1 0.02 0.05 -0.02 -0.08 -0.12 -0.04 0.07 0.02 0.20 5 6 -0.03 0.02 -0.04 0.05 0.04 0.08 -0.03 -0.13 0.02 6 6 0.02 0.00 0.01 0.02 -0.04 0.02 -0.06 0.02 0.03 7 1 -0.28 0.00 -0.01 0.29 0.10 0.04 0.53 -0.02 0.06 8 1 0.18 -0.02 0.01 -0.44 -0.03 -0.04 -0.24 0.00 -0.06 9 6 0.01 -0.04 0.07 -0.04 0.03 -0.01 0.06 0.00 -0.03 10 1 -0.35 0.16 0.04 -0.26 -0.01 -0.02 -0.44 -0.01 -0.06 11 1 0.16 -0.13 -0.12 0.56 -0.02 0.05 0.09 0.01 0.03 12 6 -0.01 0.01 -0.02 -0.02 0.02 -0.03 0.03 0.00 -0.01 13 1 -0.51 0.04 0.02 0.05 0.06 0.05 -0.25 0.02 0.00 14 1 0.61 -0.01 0.06 0.22 -0.07 0.00 -0.15 0.00 -0.04 15 6 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 0.02 0.01 16 1 -0.02 -0.05 0.00 0.08 0.05 0.00 -0.07 0.08 0.00 17 1 0.02 -0.01 -0.01 0.00 -0.07 0.03 -0.03 0.12 -0.04 18 1 -0.03 -0.06 -0.03 0.01 -0.02 0.10 0.01 0.07 -0.09 19 8 0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.03 -0.02 20 1 0.00 -0.03 0.05 0.13 0.10 -0.36 -0.11 -0.12 0.37 21 8 0.01 0.05 -0.06 0.00 -0.01 0.00 0.00 0.02 0.00 22 8 -0.01 -0.04 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 1397.4799 1417.0151 1426.6534 Red. masses -- 1.3454 1.4251 1.5511 Frc consts -- 1.5481 1.6859 1.8600 IR Inten -- 10.4254 25.8428 10.3534 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.04 0.13 -0.18 -0.02 -0.14 -0.27 -0.02 -0.19 2 6 -0.02 -0.01 -0.02 0.05 0.05 0.02 0.09 0.07 0.04 3 1 0.17 0.12 0.00 -0.17 -0.20 0.00 -0.29 -0.23 0.01 4 1 0.09 0.11 0.12 -0.09 -0.19 -0.07 -0.14 -0.27 -0.15 5 6 -0.05 -0.03 -0.02 -0.03 -0.06 -0.01 -0.08 -0.07 -0.03 6 6 0.08 -0.01 0.00 -0.02 0.02 0.01 0.10 -0.01 0.01 7 1 -0.25 0.06 -0.01 0.05 -0.06 0.01 -0.25 0.07 -0.01 8 1 -0.34 0.02 0.01 -0.04 0.01 -0.04 -0.35 0.03 0.03 9 6 0.02 0.02 0.01 0.08 0.01 0.01 -0.08 0.01 -0.01 10 1 -0.07 -0.04 0.01 -0.22 -0.03 -0.01 0.25 -0.02 0.01 11 1 -0.02 0.01 -0.04 -0.26 0.02 -0.07 0.25 -0.02 0.04 12 6 -0.10 0.01 -0.01 -0.07 0.01 -0.01 0.05 0.00 0.01 13 1 0.51 0.01 0.04 0.37 0.00 0.01 -0.19 0.01 0.01 14 1 0.40 -0.05 0.05 0.27 -0.03 0.04 -0.17 0.04 -0.02 15 6 0.02 -0.05 0.02 0.00 0.10 -0.03 0.03 0.00 0.02 16 1 -0.14 0.23 0.02 0.02 -0.42 -0.06 -0.23 0.07 -0.01 17 1 -0.10 0.22 -0.09 0.10 -0.26 0.22 0.00 0.05 0.01 18 1 0.07 0.19 -0.17 -0.12 -0.30 0.16 -0.04 0.02 -0.23 19 8 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 20 1 -0.04 -0.05 0.15 -0.04 -0.04 0.13 -0.10 -0.08 0.28 21 8 -0.01 -0.04 0.01 -0.01 -0.03 0.01 0.01 0.01 0.00 22 8 0.01 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 40 41 42 A A A Frequencies -- 1430.1681 1479.0894 1489.0158 Red. masses -- 1.3271 1.0817 1.0842 Frc consts -- 1.5993 1.3943 1.4163 IR Inten -- 12.3559 0.0492 0.1053 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.06 0.22 0.04 -0.08 -0.26 0.07 -0.08 -0.25 2 6 -0.06 -0.03 -0.04 -0.03 0.01 0.00 -0.02 0.01 0.01 3 1 0.34 0.17 -0.01 0.19 -0.31 0.01 0.11 -0.27 0.01 4 1 0.13 0.16 0.24 0.10 0.10 0.22 0.08 0.12 0.12 5 6 -0.02 -0.03 0.00 0.01 0.02 0.01 0.01 0.02 0.00 6 6 0.08 0.00 0.00 -0.02 -0.05 -0.04 0.00 0.02 0.01 7 1 -0.22 0.00 -0.02 0.06 0.51 -0.02 -0.01 -0.21 0.01 8 1 -0.32 0.01 -0.03 0.07 0.12 0.50 0.03 -0.06 -0.20 9 6 -0.07 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 10 1 0.20 -0.02 0.01 -0.02 -0.11 0.01 0.00 -0.12 0.01 11 1 0.18 0.00 0.03 -0.02 -0.04 -0.12 0.02 -0.04 -0.11 12 6 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 -0.05 -0.03 13 1 -0.09 0.00 0.01 -0.02 -0.03 -0.09 -0.02 0.19 0.51 14 1 -0.10 0.03 -0.01 -0.01 -0.09 0.01 0.02 0.53 -0.05 15 6 0.00 0.09 -0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 16 1 0.06 -0.37 -0.06 -0.24 -0.04 -0.04 -0.16 -0.06 -0.03 17 1 0.10 -0.24 0.19 0.00 -0.11 0.16 -0.13 0.02 0.18 18 1 -0.11 -0.30 0.18 -0.02 0.02 -0.16 0.07 0.13 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.03 0.01 0.01 -0.04 0.01 0.01 -0.03 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1491.1511 1498.0074 1505.3823 Red. masses -- 1.0680 1.0585 1.0822 Frc consts -- 1.3992 1.3995 1.4450 IR Inten -- 2.9076 3.5558 4.3600 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.09 0.31 -0.40 0.02 0.02 -0.05 -0.06 -0.21 2 6 0.02 -0.01 -0.01 0.00 0.02 -0.03 0.01 0.02 0.01 3 1 -0.09 0.32 -0.01 0.38 -0.13 0.00 0.11 -0.26 0.01 4 1 -0.09 -0.16 -0.09 -0.01 -0.32 0.46 0.06 0.02 0.17 5 6 0.00 -0.02 0.00 0.01 0.04 0.00 -0.05 0.00 -0.02 6 6 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.02 -0.02 -0.01 7 1 0.05 0.28 -0.01 -0.04 -0.18 0.00 -0.04 0.16 -0.01 8 1 0.01 0.08 0.28 0.06 -0.05 -0.17 -0.03 0.04 0.15 9 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 10 1 -0.02 -0.25 0.02 0.01 0.07 0.00 0.02 0.16 -0.01 11 1 -0.04 -0.07 -0.24 -0.05 0.02 0.06 0.00 0.05 0.15 12 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.01 0.13 0.34 0.02 -0.01 -0.03 0.00 0.04 0.10 14 1 0.00 0.36 -0.03 0.01 -0.03 0.01 0.01 0.10 -0.01 15 6 -0.01 0.01 0.02 0.00 0.00 0.03 -0.03 -0.01 -0.01 16 1 0.12 0.12 0.04 -0.04 0.20 0.03 0.56 0.02 0.08 17 1 0.20 -0.08 -0.21 0.23 -0.15 -0.18 -0.01 0.26 -0.34 18 1 -0.11 -0.17 -0.08 -0.14 -0.16 -0.26 0.05 -0.09 0.42 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 20 1 -0.01 -0.01 0.02 0.03 0.01 -0.07 -0.03 -0.03 0.10 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1510.5143 1519.6782 3037.6925 Red. masses -- 1.0937 1.0568 1.0583 Frc consts -- 1.4703 1.4380 5.7539 IR Inten -- 5.7578 8.0826 17.5250 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.08 0.36 -0.09 -0.25 0.00 -0.06 0.02 2 6 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 3 1 -0.05 0.10 0.00 -0.18 -0.17 0.00 0.01 0.00 -0.07 4 1 -0.02 -0.01 -0.07 0.10 0.36 -0.19 -0.04 0.02 0.01 5 6 0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.05 -0.04 7 1 0.03 0.15 0.00 0.03 -0.10 0.00 -0.04 -0.01 0.70 8 1 0.00 0.04 0.15 -0.06 -0.02 -0.09 0.04 0.62 -0.20 9 6 0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 10 1 -0.01 0.60 -0.06 -0.01 0.00 0.00 0.01 0.00 -0.15 11 1 -0.06 0.19 0.59 -0.03 0.02 0.02 -0.01 -0.09 0.04 12 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.07 0.21 0.02 -0.01 -0.01 0.00 -0.02 0.01 14 1 0.05 0.20 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 15 6 0.01 0.01 0.00 -0.01 0.02 0.03 0.00 -0.01 0.00 16 1 -0.18 -0.01 -0.03 0.05 0.26 0.05 0.01 0.01 -0.11 17 1 0.03 -0.11 0.10 0.35 -0.20 -0.29 0.07 0.05 0.05 18 1 -0.03 0.00 -0.15 -0.22 -0.30 -0.27 -0.08 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 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 -- 3046.8047 3055.7512 3056.6691 Red. masses -- 1.0366 1.0363 1.0602 Frc consts -- 5.6698 5.7012 5.8362 IR Inten -- 12.9445 12.5714 17.2379 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.14 0.05 -0.01 0.52 -0.18 0.00 0.08 -0.03 2 6 0.01 0.01 0.01 -0.03 -0.03 -0.02 -0.01 0.00 0.00 3 1 0.01 0.00 -0.15 -0.04 -0.01 0.56 -0.01 0.00 0.09 4 1 -0.11 0.06 0.04 0.45 -0.23 -0.15 0.08 -0.04 -0.03 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 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.08 8 1 0.01 0.10 -0.03 0.00 0.08 -0.02 0.01 0.16 -0.05 9 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.05 10 1 0.00 0.00 0.04 0.01 0.00 -0.13 -0.05 0.02 0.81 11 1 0.01 0.06 -0.02 -0.01 -0.06 0.03 0.06 0.44 -0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.16 15 6 0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.07 -0.04 0.53 -0.02 -0.01 0.13 0.01 0.00 -0.06 17 1 -0.45 -0.32 -0.29 -0.12 -0.09 -0.07 0.01 0.01 0.01 18 1 0.43 -0.18 -0.11 0.11 -0.05 -0.03 -0.03 0.02 0.01 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 -- 3077.1208 3080.3831 3111.2124 Red. masses -- 1.0579 1.1016 1.1026 Frc consts -- 5.9019 6.1586 6.2883 IR Inten -- 27.4489 10.5768 14.4476 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 -0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.04 4 1 0.01 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 -0.05 0.07 0.00 -0.02 0.02 7 1 0.00 0.00 -0.02 0.04 0.00 -0.65 0.01 0.00 -0.20 8 1 0.01 0.10 -0.03 0.04 0.65 -0.19 0.02 0.20 -0.06 9 6 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.05 0.06 10 1 -0.01 0.01 0.16 -0.01 0.01 0.08 0.03 -0.02 -0.43 11 1 0.01 0.05 -0.02 -0.03 -0.28 0.10 0.08 0.66 -0.24 12 6 0.01 -0.05 -0.04 0.00 0.00 0.01 0.00 0.02 -0.03 13 1 0.02 0.59 -0.26 0.00 -0.03 0.02 -0.01 -0.23 0.10 14 1 -0.09 0.03 0.73 0.01 0.00 -0.09 -0.03 0.01 0.22 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 16 1 0.00 0.00 -0.01 -0.01 0.00 0.06 0.03 0.02 -0.20 17 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.17 -0.13 -0.11 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.13 0.06 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3119.2018 3132.2748 3134.9650 Red. masses -- 1.1009 1.1029 1.1027 Frc consts -- 6.3108 6.3752 6.3854 IR Inten -- 22.1453 5.1050 22.6083 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 -0.01 0.01 -0.14 0.04 -0.01 0.70 -0.23 2 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.01 -0.06 0.06 3 1 0.00 0.00 -0.04 -0.02 0.00 0.42 0.04 -0.01 -0.54 4 1 0.01 -0.01 0.00 -0.26 0.13 0.08 -0.17 0.07 0.07 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 0.01 7 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.05 8 1 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 0.05 -0.01 9 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.12 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 0.26 -0.10 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.11 0.04 0.00 -0.02 0.01 0.00 -0.06 0.02 14 1 -0.01 0.01 0.11 0.00 0.00 0.02 -0.01 0.00 0.05 15 6 -0.05 -0.02 -0.07 -0.06 0.01 0.04 -0.02 0.01 0.02 16 1 -0.09 -0.05 0.56 0.05 0.04 -0.44 0.03 0.02 -0.22 17 1 0.50 0.37 0.31 0.09 0.08 0.08 -0.01 0.00 0.00 18 1 0.21 -0.10 -0.07 0.62 -0.27 -0.16 0.22 -0.10 -0.06 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 0.01 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 -- 3139.0525 3142.5390 3895.4739 Red. masses -- 1.1025 1.1098 1.0662 Frc consts -- 6.4008 6.4574 9.5324 IR Inten -- 37.0960 21.6711 17.0500 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.28 0.11 0.00 0.03 -0.01 0.00 0.00 0.00 2 6 -0.05 0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.02 0.01 -0.40 0.00 0.00 -0.06 0.00 0.00 0.00 4 1 0.65 -0.32 -0.21 0.03 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 -0.01 -0.21 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.03 0.27 -0.10 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.05 0.07 0.00 0.00 0.00 13 1 0.00 -0.05 0.02 0.02 0.65 -0.27 0.00 0.00 0.00 14 1 -0.01 0.00 0.04 0.08 -0.03 -0.58 0.00 0.00 0.00 15 6 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.02 -0.24 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 0.03 0.03 0.03 0.03 0.02 0.02 0.00 0.00 0.00 18 1 0.30 -0.13 -0.08 0.05 -0.02 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 -0.66 -0.46 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 -- 503.336092813.855592896.66853 X 0.99991 -0.01026 0.00897 Y 0.00952 0.99676 0.07982 Z -0.00976 -0.07972 0.99677 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17208 0.03078 0.02990 Rotational constants (GHZ): 3.58556 0.64138 0.62304 Zero-point vibrational energy 501335.6 (Joules/Mol) 119.82207 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.49 95.82 151.36 191.38 216.08 (Kelvin) 331.52 374.36 411.05 422.03 431.63 509.13 577.26 628.94 686.70 785.60 831.23 1097.96 1124.16 1252.75 1324.57 1363.21 1383.79 1415.66 1461.87 1536.65 1543.11 1572.00 1650.45 1742.30 1790.04 1815.17 1845.50 1855.82 1925.45 1944.01 1955.13 2010.66 2038.77 2052.63 2057.69 2128.08 2142.36 2145.43 2155.30 2165.91 2173.29 2186.48 4370.56 4383.67 4396.54 4397.86 4427.28 4431.98 4476.34 4487.83 4506.64 4510.51 4516.39 4521.41 5604.71 Zero-point correction= 0.190949 (Hartree/Particle) Thermal correction to Energy= 0.201998 Thermal correction to Enthalpy= 0.202942 Thermal correction to Gibbs Free Energy= 0.153311 Sum of electronic and zero-point Energies= -461.854673 Sum of electronic and thermal Energies= -461.843624 Sum of electronic and thermal Enthalpies= -461.842680 Sum of electronic and thermal Free Energies= -461.892311 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.756 39.554 104.457 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.796 Vibrational 124.978 33.593 32.713 Vibration 1 0.595 1.980 5.128 Vibration 2 0.598 1.970 4.251 Vibration 3 0.605 1.945 3.356 Vibration 4 0.613 1.920 2.902 Vibration 5 0.618 1.902 2.670 Vibration 6 0.652 1.795 1.876 Vibration 7 0.668 1.745 1.660 Vibration 8 0.683 1.700 1.499 Vibration 9 0.688 1.686 1.455 Vibration 10 0.693 1.674 1.417 Vibration 11 0.730 1.567 1.149 Vibration 12 0.767 1.467 0.958 Vibration 13 0.797 1.389 0.836 Vibration 14 0.834 1.300 0.717 Vibration 15 0.901 1.148 0.552 Vibration 16 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.303259D-70 -70.518187 -162.374125 Total V=0 0.205069D+18 17.311900 39.862122 Vib (Bot) 0.346539D-84 -84.460248 -194.476909 Vib (Bot) 1 0.484025D+01 0.684868 1.576966 Vib (Bot) 2 0.309823D+01 0.491113 1.130830 Vib (Bot) 3 0.194882D+01 0.289771 0.667223 Vib (Bot) 4 0.153143D+01 0.185097 0.426202 Vib (Bot) 5 0.135010D+01 0.130367 0.300180 Vib (Bot) 6 0.854644D+00 -0.068215 -0.157070 Vib (Bot) 7 0.746411D+00 -0.127022 -0.292479 Vib (Bot) 8 0.670932D+00 -0.173321 -0.399087 Vib (Bot) 9 0.650756D+00 -0.186582 -0.429620 Vib (Bot) 10 0.633931D+00 -0.197958 -0.455815 Vib (Bot) 11 0.520069D+00 -0.283939 -0.653794 Vib (Bot) 12 0.443841D+00 -0.352773 -0.812289 Vib (Bot) 13 0.396361D+00 -0.401909 -0.925429 Vib (Bot) 14 0.351229D+00 -0.454410 -1.046317 Vib (Bot) 15 0.288508D+00 -0.539842 -1.243032 Vib (Bot) 16 0.264355D+00 -0.577812 -1.330461 Vib (V=0) 0.234335D+04 3.369838 7.759338 Vib (V=0) 1 0.536601D+01 0.729651 1.680084 Vib (V=0) 2 0.363831D+01 0.560900 1.291520 Vib (V=0) 3 0.251194D+01 0.400009 0.921054 Vib (V=0) 4 0.211099D+01 0.324486 0.747156 Vib (V=0) 5 0.193971D+01 0.287738 0.662540 Vib (V=0) 6 0.149016D+01 0.173233 0.398883 Vib (V=0) 7 0.139840D+01 0.145633 0.335332 Vib (V=0) 8 0.133675D+01 0.126050 0.290241 Vib (V=0) 9 0.132066D+01 0.120791 0.278132 Vib (V=0) 10 0.130738D+01 0.116403 0.268028 Vib (V=0) 11 0.122144D+01 0.086871 0.200028 Vib (V=0) 12 0.116858D+01 0.067657 0.155786 Vib (V=0) 13 0.113805D+01 0.056160 0.129313 Vib (V=0) 14 0.111103D+01 0.045727 0.105291 Vib (V=0) 15 0.107727D+01 0.032323 0.074427 Vib (V=0) 16 0.106558D+01 0.027587 0.063522 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.725063D+06 5.860376 13.494014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000233 -0.000001332 -0.000000482 2 6 -0.000000264 0.000002575 0.000000604 3 1 -0.000000540 0.000000247 -0.000003244 4 1 -0.000001499 0.000000151 -0.000000856 5 6 0.000002497 0.000002391 -0.000022708 6 6 -0.000006313 0.000002824 0.000004120 7 1 0.000000596 0.000000163 -0.000003714 8 1 -0.000001733 -0.000001963 -0.000001107 9 6 0.000007836 -0.000000118 0.000002627 10 1 -0.000002293 -0.000000249 0.000001991 11 1 -0.000000557 0.000002822 0.000000205 12 6 -0.000014013 -0.000008353 -0.000002369 13 1 0.000000174 -0.000002130 -0.000000999 14 1 0.000001709 0.000000737 -0.000002077 15 6 0.000001499 -0.000005227 0.000009308 16 1 0.000000411 0.000001459 -0.000001543 17 1 0.000002366 0.000000995 0.000001006 18 1 -0.000002338 0.000000036 0.000000891 19 8 0.000004863 -0.000007406 0.000014584 20 1 -0.000001650 0.000003825 0.000001180 21 8 0.000011445 0.000025142 -0.000010255 22 8 -0.000002431 -0.000016589 0.000012835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025142 RMS 0.000006475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020431 RMS 0.000003213 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 --- 0.00157 0.00179 0.00281 0.00289 0.00347 Eigenvalues --- 0.00437 0.00463 0.03386 0.03821 0.03864 Eigenvalues --- 0.03946 0.04377 0.04454 0.04519 0.04563 Eigenvalues --- 0.04580 0.04640 0.05752 0.06481 0.06959 Eigenvalues --- 0.07273 0.07627 0.09600 0.09865 0.12113 Eigenvalues --- 0.12345 0.12579 0.12917 0.13874 0.14056 Eigenvalues --- 0.14475 0.15007 0.16105 0.16435 0.18283 Eigenvalues --- 0.19277 0.21999 0.23228 0.26467 0.27464 Eigenvalues --- 0.28505 0.29597 0.30445 0.32352 0.33060 Eigenvalues --- 0.33185 0.33511 0.33645 0.33905 0.34084 Eigenvalues --- 0.34193 0.34265 0.34458 0.34631 0.34736 Eigenvalues --- 0.34789 0.35216 0.37334 0.53838 0.54620 Angle between quadratic step and forces= 77.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020131 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05943 0.00000 0.00000 0.00000 0.00000 2.05944 R2 2.05993 0.00000 0.00000 0.00001 0.00001 2.05994 R3 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R4 2.87613 0.00000 0.00000 0.00000 0.00000 2.87614 R5 2.90664 -0.00001 0.00000 -0.00003 -0.00003 2.90661 R6 2.88441 -0.00001 0.00000 -0.00004 -0.00004 2.88438 R7 2.69754 0.00001 0.00000 0.00007 0.00007 2.69762 R8 2.06649 0.00000 0.00000 0.00001 0.00001 2.06650 R9 2.06558 0.00000 0.00000 0.00001 0.00001 2.06558 R10 2.88017 0.00000 0.00000 0.00001 0.00001 2.88018 R11 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R12 2.06046 0.00000 0.00000 0.00001 0.00001 2.06047 R13 2.86114 0.00000 0.00000 -0.00002 -0.00002 2.86112 R14 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R15 2.05973 0.00000 0.00000 0.00000 0.00000 2.05974 R16 2.73125 0.00001 0.00000 0.00006 0.00006 2.73131 R17 2.06084 0.00000 0.00000 0.00001 0.00001 2.06085 R18 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R19 2.05873 0.00000 0.00000 0.00001 0.00001 2.05874 R20 1.80964 0.00000 0.00000 0.00000 0.00000 1.80964 R21 2.45993 -0.00002 0.00000 -0.00005 -0.00005 2.45988 A1 1.89647 0.00000 0.00000 -0.00001 -0.00001 1.89646 A2 1.89042 0.00000 0.00000 0.00000 0.00000 1.89042 A3 1.92421 0.00000 0.00000 -0.00002 -0.00002 1.92418 A4 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A5 1.93225 0.00000 0.00000 0.00001 0.00001 1.93226 A6 1.92200 0.00000 0.00000 0.00002 0.00002 1.92202 A7 1.90573 0.00000 0.00000 0.00002 0.00002 1.90575 A8 1.92590 0.00000 0.00000 0.00002 0.00002 1.92592 A9 1.83669 0.00000 0.00000 0.00003 0.00003 1.83672 A10 1.95317 0.00000 0.00000 0.00002 0.00002 1.95319 A11 1.92050 0.00000 0.00000 -0.00008 -0.00008 1.92042 A12 1.91831 0.00000 0.00000 -0.00001 -0.00001 1.91830 A13 1.89327 0.00000 0.00000 0.00004 0.00004 1.89330 A14 1.87029 0.00000 0.00000 -0.00002 -0.00002 1.87027 A15 2.01139 0.00000 0.00000 -0.00003 -0.00003 2.01136 A16 1.86672 0.00000 0.00000 -0.00001 -0.00001 1.86671 A17 1.90835 0.00000 0.00000 0.00002 0.00002 1.90837 A18 1.90834 0.00000 0.00000 0.00000 0.00000 1.90834 A19 1.92714 0.00000 0.00000 -0.00005 -0.00005 1.92709 A20 1.93795 0.00000 0.00000 -0.00001 -0.00001 1.93794 A21 1.93527 0.00000 0.00000 0.00000 0.00000 1.93526 A22 1.88320 0.00000 0.00000 0.00001 0.00001 1.88322 A23 1.89249 0.00000 0.00000 0.00004 0.00004 1.89254 A24 1.88612 0.00000 0.00000 0.00001 0.00001 1.88612 A25 1.95240 0.00000 0.00000 0.00002 0.00002 1.95242 A26 1.95365 0.00000 0.00000 0.00002 0.00002 1.95368 A27 1.94406 0.00000 0.00000 -0.00003 -0.00003 1.94404 A28 1.91542 0.00000 0.00000 0.00001 0.00001 1.91542 A29 1.81663 0.00000 0.00000 0.00000 0.00000 1.81662 A30 1.87543 0.00000 0.00000 -0.00003 -0.00003 1.87541 A31 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93665 A32 1.94608 0.00000 0.00000 0.00002 0.00002 1.94610 A33 1.91749 0.00000 0.00000 0.00001 0.00001 1.91749 A34 1.88112 0.00000 0.00000 -0.00003 -0.00003 1.88109 A35 1.89504 0.00000 0.00000 -0.00002 -0.00002 1.89502 A36 1.88583 0.00000 0.00000 0.00003 0.00003 1.88586 A37 1.90454 0.00000 0.00000 -0.00001 -0.00001 1.90453 A38 1.94733 0.00001 0.00000 0.00003 0.00003 1.94736 D1 1.03277 0.00000 0.00000 0.00018 0.00018 1.03294 D2 -3.09674 0.00000 0.00000 0.00023 0.00023 -3.09651 D3 -1.02820 0.00000 0.00000 0.00025 0.00025 -1.02796 D4 -1.06630 0.00000 0.00000 0.00020 0.00020 -1.06610 D5 1.08737 0.00000 0.00000 0.00025 0.00025 1.08763 D6 -3.12727 0.00000 0.00000 0.00027 0.00027 -3.12700 D7 3.11776 0.00000 0.00000 0.00017 0.00017 3.11794 D8 -1.01175 0.00000 0.00000 0.00023 0.00023 -1.01152 D9 1.05679 0.00000 0.00000 0.00024 0.00024 1.05704 D10 1.03286 0.00000 0.00000 0.00011 0.00011 1.03297 D11 -0.97686 0.00000 0.00000 0.00011 0.00011 -0.97676 D12 -3.10482 0.00000 0.00000 0.00014 0.00014 -3.10468 D13 -1.10454 0.00000 0.00000 0.00005 0.00005 -1.10449 D14 -3.11427 0.00000 0.00000 0.00005 0.00005 -3.11422 D15 1.04096 0.00000 0.00000 0.00008 0.00008 1.04104 D16 3.04051 0.00000 0.00000 0.00010 0.00010 3.04062 D17 1.03079 0.00000 0.00000 0.00010 0.00010 1.03089 D18 -1.09717 0.00000 0.00000 0.00014 0.00014 -1.09703 D19 -1.13457 0.00000 0.00000 0.00011 0.00011 -1.13446 D20 3.05145 0.00000 0.00000 0.00014 0.00014 3.05158 D21 0.96118 0.00000 0.00000 0.00008 0.00008 0.96126 D22 0.99129 0.00000 0.00000 0.00016 0.00016 0.99146 D23 -1.10588 0.00000 0.00000 0.00019 0.00019 -1.10568 D24 3.08704 0.00000 0.00000 0.00014 0.00014 3.08718 D25 3.13067 0.00000 0.00000 0.00007 0.00007 3.13074 D26 1.03350 0.00000 0.00000 0.00010 0.00010 1.03360 D27 -1.05677 0.00000 0.00000 0.00004 0.00004 -1.05673 D28 -2.89730 0.00000 0.00000 0.00122 0.00122 -2.89609 D29 1.33490 0.00000 0.00000 0.00122 0.00122 1.33612 D30 -0.82367 0.00000 0.00000 0.00125 0.00125 -0.82242 D31 0.96495 0.00000 0.00000 -0.00020 -0.00020 0.96475 D32 -1.12314 0.00000 0.00000 -0.00018 -0.00018 -1.12332 D33 3.06294 0.00000 0.00000 -0.00018 -0.00018 3.06276 D34 3.10241 0.00000 0.00000 -0.00016 -0.00016 3.10225 D35 1.01432 0.00000 0.00000 -0.00014 -0.00014 1.01418 D36 -1.08279 0.00000 0.00000 -0.00014 -0.00014 -1.08293 D37 -1.14239 0.00000 0.00000 -0.00016 -0.00016 -1.14255 D38 3.05270 0.00000 0.00000 -0.00013 -0.00013 3.05257 D39 0.95559 0.00000 0.00000 -0.00014 -0.00014 0.95545 D40 -1.10892 0.00000 0.00000 -0.00010 -0.00010 -1.10902 D41 1.04908 0.00000 0.00000 -0.00005 -0.00005 1.04903 D42 -3.13394 0.00000 0.00000 -0.00009 -0.00009 -3.13403 D43 1.00957 0.00000 0.00000 -0.00013 -0.00013 1.00944 D44 -3.11562 0.00000 0.00000 -0.00008 -0.00008 -3.11570 D45 -1.01545 0.00000 0.00000 -0.00012 -0.00012 -1.01557 D46 3.04655 0.00000 0.00000 -0.00009 -0.00009 3.04647 D47 -1.07863 0.00000 0.00000 -0.00004 -0.00004 -1.07867 D48 1.02153 0.00000 0.00000 -0.00008 -0.00008 1.02145 D49 -1.28726 0.00000 0.00000 -0.00005 -0.00005 -1.28731 D50 2.88924 0.00000 0.00000 -0.00006 -0.00006 2.88918 D51 0.85837 0.00000 0.00000 -0.00006 -0.00006 0.85831 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-8.454052D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.522 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5381 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4275 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.514 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4453 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0915 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9576 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6596 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.313 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2488 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7281 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7095 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1224 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1901 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3461 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.2349 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9083 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0366 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.911 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4762 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1595 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.244 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9553 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3403 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3396 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.417 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.0362 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.8826 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.8997 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.4319 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0665 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.8643 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.936 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3865 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7452 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.085 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.4544 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9628 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5022 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8639 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7802 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5778 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.05 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.1221 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.574 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.1733 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.4303 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.9117 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.0945 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.302 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1795 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.6347 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.9689 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.5497 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.1787 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.9701 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.8931 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.2856 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.4344 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.6426 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.2086 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.0598 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.8632 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.0059 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.8351 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.0715 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.797 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.3621 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8744 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.3743 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.2153 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5483 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -166.0031 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 76.484 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -47.1928 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.2877 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.351 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 175.4934 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.7548 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.1161 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -62.0396 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.4543 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 174.9069 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 54.7513 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -63.5365 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 60.108 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -179.5615 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.8438 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -178.5117 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.1812 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 174.5546 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -61.8009 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 58.5296 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -73.7548 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.541 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 5 hours 11 minutes 29.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 06:57:43 2018.