Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104475/Gau-57002.inp" -scrdir="/scratch/9104475/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 57024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r16.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.05225 1.6862 -1.04944 6 -1.154 1.06687 -1.15291 1 -1.30404 0.36731 -1.98024 1 -0.29899 1.70461 -1.38875 6 -0.87977 0.3062 0.14127 6 0.33152 -0.64605 0.06827 1 0.20638 -1.39866 0.85712 1 0.30677 -1.17771 -0.88944 6 1.71596 -0.02005 0.26039 1 1.75804 0.46791 1.24693 6 2.81641 -1.08159 0.19207 1 2.68694 -1.8334 0.97979 1 3.80622 -0.62659 0.33034 1 2.80416 -1.58808 -0.77988 6 -0.86695 1.22047 1.36353 1 -1.832 1.72791 1.46519 1 -0.09179 1.9844 1.24932 1 -0.67531 0.65807 2.28436 8 -2.08089 -0.56254 0.41837 8 -2.30727 -1.46247 -0.52021 8 1.90076 0.97893 -0.75631 1 2.8062 1.32162 -0.69584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(2,3) 1.0938 estimate D2E/DX2 ! ! R3 R(2,4) 1.0924 estimate D2E/DX2 ! ! R4 R(2,5) 1.526 estimate D2E/DX2 ! ! R5 R(5,6) 1.5425 estimate D2E/DX2 ! ! R6 R(5,15) 1.5264 estimate D2E/DX2 ! ! R7 R(5,19) 1.508 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.0957 estimate D2E/DX2 ! ! R10 R(6,9) 1.5315 estimate D2E/DX2 ! ! R11 R(9,10) 1.1014 estimate D2E/DX2 ! ! R12 R(9,11) 1.5305 estimate D2E/DX2 ! ! R13 R(9,21) 1.4373 estimate D2E/DX2 ! ! R14 R(11,12) 1.0966 estimate D2E/DX2 ! ! R15 R(11,13) 1.0981 estimate D2E/DX2 ! ! R16 R(11,14) 1.0961 estimate D2E/DX2 ! ! R17 R(15,16) 1.0951 estimate D2E/DX2 ! ! R18 R(15,17) 1.0943 estimate D2E/DX2 ! ! R19 R(15,18) 1.0959 estimate D2E/DX2 ! ! R20 R(19,20) 1.3199 estimate D2E/DX2 ! ! R21 R(21,22) 0.97 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6876 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.3878 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4204 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5088 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3238 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4772 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.1235 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.4599 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4492 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.6445 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.1714 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.8059 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.446 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.8557 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.846 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.0355 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.0508 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1726 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.1469 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.1531 estimate D2E/DX2 ! ! A21 A(6,9,21) 108.155 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.6503 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.7085 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.9801 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.0117 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7987 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.6127 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.46 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.5944 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.2518 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.1509 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.908 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.5256 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.0867 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2949 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7891 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4984 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7518 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 177.2655 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -51.3865 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 59.837 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 57.1009 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -171.5511 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -60.3275 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -62.2441 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 69.1039 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -179.6726 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -158.2021 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -42.6184 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 81.563 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 71.0287 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -173.3876 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -49.2062 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -40.0412 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 75.5425 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -160.2762 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 59.3546 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -59.6323 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 179.6317 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -169.0574 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 71.9557 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -48.7803 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -55.3468 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -174.3338 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 64.9302 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 61.7866 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -60.7078 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -179.8659 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.008 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 178.8306 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -59.1027 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -61.4366 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.3861 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -179.5473 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -176.972 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -57.1493 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 64.9173 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -60.6863 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 179.992 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 59.9384 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 59.4312 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -59.8905 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -179.9441 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 178.9028 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 59.5811 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -60.4725 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -174.6569 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 66.9527 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -52.4841 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 -2.052247 1.686199 -1.049443 2 6 0 -1.154002 1.066866 -1.152911 3 1 0 -1.304044 0.367309 -1.980241 4 1 0 -0.298987 1.704609 -1.388745 5 6 0 -0.879771 0.306204 0.141266 6 6 0 0.331519 -0.646051 0.068268 7 1 0 0.206383 -1.398661 0.857123 8 1 0 0.306772 -1.177706 -0.889439 9 6 0 1.715957 -0.020050 0.260394 10 1 0 1.758035 0.467913 1.246926 11 6 0 2.816409 -1.081590 0.192071 12 1 0 2.686941 -1.833404 0.979794 13 1 0 3.806223 -0.626593 0.330342 14 1 0 2.804162 -1.588078 -0.779876 15 6 0 -0.866952 1.220468 1.363525 16 1 0 -1.832003 1.727909 1.465194 17 1 0 -0.091792 1.984401 1.249316 18 1 0 -0.675314 0.658066 2.284358 19 8 0 -2.080894 -0.562544 0.418374 20 8 0 -2.307272 -1.462466 -0.520207 21 8 0 1.900755 0.978927 -0.756310 22 1 0 2.806200 1.321618 -0.695843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095958 0.000000 3 H 1.779231 1.093786 0.000000 4 H 1.785885 1.092421 1.774367 0.000000 5 C 2.167227 1.526009 2.164378 2.152622 0.000000 6 C 3.517244 2.575293 2.810401 2.836552 1.542512 7 H 4.272325 3.459726 3.667516 3.863885 2.144469 8 H 3.713829 2.690982 2.484280 2.987305 2.161533 9 C 4.338931 3.378681 3.780330 3.123157 2.618862 10 H 4.612568 3.820723 4.449838 3.564761 2.864726 11 C 5.736360 4.710520 4.878153 4.468509 3.948455 12 H 6.242220 5.264299 5.434419 5.200315 4.242934 13 H 6.447828 5.447171 5.695741 5.024193 4.781673 14 H 5.863298 4.780685 4.705504 4.565309 4.243603 15 C 2.728414 2.537408 3.478462 2.851660 1.526421 16 H 2.524608 2.784086 3.741790 3.239699 2.163510 17 H 3.035886 2.782239 3.809801 2.660936 2.159868 18 H 3.750631 3.494435 4.320491 3.837781 2.181388 19 O 2.685545 2.446026 2.687280 3.403065 1.508048 20 O 3.203002 2.850941 2.546810 3.849407 2.367171 21 O 4.026461 3.081650 3.484655 2.401136 2.998253 22 H 4.884922 3.994623 4.410724 3.204525 3.913847 6 7 8 9 10 6 C 0.000000 7 H 1.097439 0.000000 8 H 1.095661 1.763343 0.000000 9 C 1.531489 2.129664 2.155942 0.000000 10 H 2.159884 2.458387 3.062398 1.101419 0.000000 11 C 2.525807 2.712022 2.734443 1.530533 2.152634 12 H 2.790824 2.521352 3.096640 2.179128 2.496054 13 H 3.484628 3.719198 3.746698 2.177613 2.496626 14 H 2.778620 3.076378 2.533252 2.173721 3.070734 15 C 2.568641 2.875470 3.493524 3.070375 2.733220 16 H 3.502558 3.781562 4.308277 4.134601 3.810985 17 H 2.914334 3.418747 3.838235 2.874673 2.391987 18 H 2.761429 2.654151 3.795726 3.205378 2.652096 19 O 2.439115 2.474516 2.791012 3.838663 4.060261 20 O 2.824191 2.866979 2.655305 4.344683 4.834857 21 O 2.404784 3.335714 2.685064 1.437286 2.072308 22 H 3.252635 4.070709 3.539949 1.975624 2.366815 11 12 13 14 15 11 C 0.000000 12 H 1.096583 0.000000 13 H 1.098122 1.769456 0.000000 14 H 1.096066 1.780552 1.777966 0.000000 15 C 4.498769 4.701440 5.130075 5.095015 0.000000 16 H 5.578697 5.774030 6.214593 6.126184 1.095060 17 H 4.356111 4.729655 4.780829 5.026607 1.094308 18 H 4.426759 4.383386 5.054968 5.151839 1.095881 19 O 4.929929 4.966138 5.888124 5.133351 2.355015 20 O 5.186956 5.227787 6.228719 5.119567 3.580657 21 O 2.446136 3.397256 2.718330 2.721436 3.494602 22 H 2.562012 3.574373 2.418394 2.910910 4.212277 16 17 18 19 20 16 H 0.000000 17 H 1.772209 0.000000 18 H 1.775816 1.780723 0.000000 19 O 2.530603 3.336753 2.635800 0.000000 20 O 3.787637 4.463234 3.876278 1.319864 0.000000 21 O 4.407895 3.000626 3.998093 4.428266 4.870691 22 H 5.133038 3.552644 4.630641 5.354926 5.824909 21 22 21 O 0.000000 22 H 0.970012 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 -2.052247 1.686199 -1.049443 2 6 0 -1.154002 1.066866 -1.152911 3 1 0 -1.304044 0.367309 -1.980241 4 1 0 -0.298987 1.704609 -1.388745 5 6 0 -0.879771 0.306204 0.141266 6 6 0 0.331519 -0.646051 0.068268 7 1 0 0.206383 -1.398661 0.857123 8 1 0 0.306772 -1.177706 -0.889439 9 6 0 1.715957 -0.020050 0.260394 10 1 0 1.758035 0.467913 1.246926 11 6 0 2.816409 -1.081590 0.192071 12 1 0 2.686941 -1.833404 0.979794 13 1 0 3.806223 -0.626593 0.330342 14 1 0 2.804162 -1.588078 -0.779876 15 6 0 -0.866952 1.220468 1.363525 16 1 0 -1.832003 1.727909 1.465194 17 1 0 -0.091792 1.984401 1.249316 18 1 0 -0.675314 0.658066 2.284358 19 8 0 -2.080894 -0.562544 0.418374 20 8 0 -2.307272 -1.462466 -0.520207 21 8 0 1.900755 0.978927 -0.756310 22 1 0 2.806200 1.321618 -0.695843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4326452 0.9969723 0.9024648 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 502.0435859582 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 = 502.0286660554 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.86D-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) = -462.048832297 A.U. after 19 cycles NFock= 19 Conv=0.51D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35829 -19.31319 -19.26511 -10.36335 -10.35486 Alpha occ. eigenvalues -- -10.29477 -10.29011 -10.28815 -10.27478 -1.27921 Alpha occ. eigenvalues -- -1.13336 -0.98298 -0.89557 -0.85772 -0.79917 Alpha occ. eigenvalues -- -0.79555 -0.71223 -0.65516 -0.61692 -0.59913 Alpha occ. eigenvalues -- -0.58228 -0.57099 -0.54371 -0.52955 -0.51382 Alpha occ. eigenvalues -- -0.50806 -0.48687 -0.47753 -0.46893 -0.45979 Alpha occ. eigenvalues -- -0.45650 -0.43593 -0.42581 -0.41586 -0.37403 Alpha occ. eigenvalues -- -0.35644 -0.35505 Alpha virt. eigenvalues -- 0.02347 0.03438 0.03751 0.04094 0.05198 Alpha virt. eigenvalues -- 0.05228 0.05829 0.05912 0.06628 0.07549 Alpha virt. eigenvalues -- 0.07787 0.08158 0.09297 0.10144 0.10260 Alpha virt. eigenvalues -- 0.10867 0.11038 0.11738 0.12374 0.12808 Alpha virt. eigenvalues -- 0.13253 0.13403 0.13966 0.14067 0.14522 Alpha virt. eigenvalues -- 0.15032 0.15098 0.15364 0.15941 0.16919 Alpha virt. eigenvalues -- 0.17190 0.17549 0.18238 0.18327 0.18711 Alpha virt. eigenvalues -- 0.19322 0.20154 0.20440 0.21127 0.21785 Alpha virt. eigenvalues -- 0.21978 0.22652 0.23335 0.23537 0.23727 Alpha virt. eigenvalues -- 0.24560 0.24879 0.25381 0.25981 0.26619 Alpha virt. eigenvalues -- 0.27141 0.27427 0.28011 0.28388 0.28926 Alpha virt. eigenvalues -- 0.29226 0.29422 0.29665 0.30699 0.31124 Alpha virt. eigenvalues -- 0.31495 0.31875 0.32783 0.33059 0.33787 Alpha virt. eigenvalues -- 0.34086 0.34750 0.35039 0.35184 0.35682 Alpha virt. eigenvalues -- 0.36206 0.36762 0.36838 0.37070 0.37738 Alpha virt. eigenvalues -- 0.37922 0.38313 0.38819 0.39792 0.40152 Alpha virt. eigenvalues -- 0.40611 0.40803 0.41302 0.41464 0.41950 Alpha virt. eigenvalues -- 0.42363 0.42538 0.43201 0.43208 0.43599 Alpha virt. eigenvalues -- 0.44625 0.45068 0.45287 0.46007 0.46188 Alpha virt. eigenvalues -- 0.46437 0.47211 0.47787 0.48629 0.48888 Alpha virt. eigenvalues -- 0.49385 0.50040 0.50154 0.50643 0.50885 Alpha virt. eigenvalues -- 0.51515 0.51934 0.52396 0.52525 0.53267 Alpha virt. eigenvalues -- 0.54172 0.54647 0.55255 0.55601 0.55898 Alpha virt. eigenvalues -- 0.56554 0.57342 0.57389 0.58485 0.58978 Alpha virt. eigenvalues -- 0.59835 0.59942 0.60821 0.60904 0.61913 Alpha virt. eigenvalues -- 0.62510 0.63392 0.63769 0.63906 0.64817 Alpha virt. eigenvalues -- 0.65544 0.66182 0.66847 0.67460 0.67862 Alpha virt. eigenvalues -- 0.68931 0.69062 0.70378 0.70628 0.71944 Alpha virt. eigenvalues -- 0.72191 0.73033 0.73329 0.73949 0.74224 Alpha virt. eigenvalues -- 0.74649 0.75818 0.76557 0.77141 0.77637 Alpha virt. eigenvalues -- 0.78405 0.78647 0.78984 0.79240 0.80405 Alpha virt. eigenvalues -- 0.81132 0.82055 0.82460 0.82604 0.84028 Alpha virt. eigenvalues -- 0.84925 0.85314 0.85401 0.85651 0.86462 Alpha virt. eigenvalues -- 0.87246 0.88140 0.88823 0.89397 0.89807 Alpha virt. eigenvalues -- 0.90337 0.90716 0.91578 0.92148 0.92261 Alpha virt. eigenvalues -- 0.92852 0.93191 0.93392 0.94135 0.94467 Alpha virt. eigenvalues -- 0.95443 0.96204 0.96373 0.96521 0.97935 Alpha virt. eigenvalues -- 0.98818 0.99951 1.00328 1.00983 1.01592 Alpha virt. eigenvalues -- 1.02027 1.02462 1.02941 1.03219 1.03783 Alpha virt. eigenvalues -- 1.04880 1.05661 1.06416 1.06784 1.07363 Alpha virt. eigenvalues -- 1.07971 1.08501 1.08627 1.08931 1.09887 Alpha virt. eigenvalues -- 1.10128 1.10901 1.11693 1.12906 1.14183 Alpha virt. eigenvalues -- 1.14925 1.15097 1.15484 1.15925 1.16806 Alpha virt. eigenvalues -- 1.18195 1.18499 1.18924 1.19178 1.19987 Alpha virt. eigenvalues -- 1.21006 1.21134 1.21331 1.23075 1.23879 Alpha virt. eigenvalues -- 1.24544 1.24920 1.25514 1.26337 1.26818 Alpha virt. eigenvalues -- 1.28147 1.28552 1.30256 1.30777 1.31201 Alpha virt. eigenvalues -- 1.31664 1.32437 1.33558 1.34717 1.35463 Alpha virt. eigenvalues -- 1.35974 1.36514 1.37579 1.37927 1.38840 Alpha virt. eigenvalues -- 1.39765 1.40017 1.40544 1.41164 1.41635 Alpha virt. eigenvalues -- 1.42401 1.43667 1.44804 1.45212 1.45979 Alpha virt. eigenvalues -- 1.46408 1.46922 1.47712 1.49046 1.49965 Alpha virt. eigenvalues -- 1.50794 1.51356 1.51522 1.52783 1.53023 Alpha virt. eigenvalues -- 1.54151 1.54238 1.55678 1.56307 1.57301 Alpha virt. eigenvalues -- 1.57547 1.57883 1.58938 1.59151 1.59862 Alpha virt. eigenvalues -- 1.60391 1.61327 1.62396 1.62502 1.63081 Alpha virt. eigenvalues -- 1.63295 1.64292 1.64894 1.65596 1.66300 Alpha virt. eigenvalues -- 1.66923 1.67360 1.67684 1.68845 1.68909 Alpha virt. eigenvalues -- 1.70425 1.71055 1.71685 1.71827 1.72845 Alpha virt. eigenvalues -- 1.74234 1.74751 1.74990 1.76643 1.76820 Alpha virt. eigenvalues -- 1.77523 1.77752 1.78449 1.78825 1.79956 Alpha virt. eigenvalues -- 1.80325 1.81240 1.83219 1.83447 1.83628 Alpha virt. eigenvalues -- 1.84535 1.84843 1.86282 1.87145 1.88372 Alpha virt. eigenvalues -- 1.88638 1.90905 1.91472 1.92061 1.93086 Alpha virt. eigenvalues -- 1.93691 1.94367 1.95339 1.96012 1.97807 Alpha virt. eigenvalues -- 1.98052 1.98959 2.00147 2.01062 2.02164 Alpha virt. eigenvalues -- 2.02576 2.03264 2.04798 2.05914 2.06177 Alpha virt. eigenvalues -- 2.07131 2.07918 2.08531 2.09038 2.10427 Alpha virt. eigenvalues -- 2.10716 2.11884 2.12254 2.14128 2.14707 Alpha virt. eigenvalues -- 2.14869 2.15563 2.16722 2.18619 2.19268 Alpha virt. eigenvalues -- 2.20647 2.22024 2.22624 2.22916 2.23611 Alpha virt. eigenvalues -- 2.25244 2.25766 2.26995 2.28321 2.29686 Alpha virt. eigenvalues -- 2.30429 2.31576 2.33245 2.34377 2.35154 Alpha virt. eigenvalues -- 2.35972 2.36861 2.37704 2.38029 2.39601 Alpha virt. eigenvalues -- 2.40884 2.43399 2.44605 2.46004 2.47194 Alpha virt. eigenvalues -- 2.48321 2.49403 2.52137 2.53706 2.55775 Alpha virt. eigenvalues -- 2.56391 2.56875 2.59413 2.59742 2.60983 Alpha virt. eigenvalues -- 2.62012 2.64405 2.66659 2.68275 2.69084 Alpha virt. eigenvalues -- 2.72034 2.73141 2.74732 2.75552 2.79661 Alpha virt. eigenvalues -- 2.82605 2.83783 2.85017 2.87912 2.88485 Alpha virt. eigenvalues -- 2.92159 2.92652 2.94587 2.96913 3.00046 Alpha virt. eigenvalues -- 3.00205 3.02785 3.03498 3.05430 3.06636 Alpha virt. eigenvalues -- 3.10229 3.11618 3.15312 3.18930 3.19478 Alpha virt. eigenvalues -- 3.21932 3.25112 3.25963 3.28350 3.29845 Alpha virt. eigenvalues -- 3.31254 3.31822 3.33558 3.34774 3.35764 Alpha virt. eigenvalues -- 3.38622 3.38878 3.40323 3.42542 3.43515 Alpha virt. eigenvalues -- 3.44810 3.45613 3.45919 3.47426 3.49180 Alpha virt. eigenvalues -- 3.49516 3.50987 3.52330 3.52739 3.53163 Alpha virt. eigenvalues -- 3.54359 3.55752 3.57466 3.57706 3.58968 Alpha virt. eigenvalues -- 3.59457 3.60767 3.61618 3.63864 3.64656 Alpha virt. eigenvalues -- 3.65719 3.66546 3.67159 3.68559 3.69288 Alpha virt. eigenvalues -- 3.70113 3.70644 3.71418 3.72081 3.73127 Alpha virt. eigenvalues -- 3.74774 3.75273 3.76361 3.78357 3.78770 Alpha virt. eigenvalues -- 3.81306 3.82164 3.82592 3.85068 3.86466 Alpha virt. eigenvalues -- 3.87037 3.89059 3.89438 3.90097 3.90586 Alpha virt. eigenvalues -- 3.92528 3.92905 3.94143 3.95078 3.96546 Alpha virt. eigenvalues -- 3.96745 3.99223 3.99899 4.01105 4.02322 Alpha virt. eigenvalues -- 4.02892 4.04169 4.04639 4.05822 4.06890 Alpha virt. eigenvalues -- 4.07782 4.09547 4.10691 4.11952 4.12370 Alpha virt. eigenvalues -- 4.13782 4.15489 4.16019 4.18156 4.19243 Alpha virt. eigenvalues -- 4.21584 4.22052 4.23741 4.23991 4.25090 Alpha virt. eigenvalues -- 4.26710 4.27466 4.28215 4.30373 4.31361 Alpha virt. eigenvalues -- 4.34044 4.36154 4.36684 4.39007 4.41298 Alpha virt. eigenvalues -- 4.43244 4.45481 4.46834 4.47089 4.48464 Alpha virt. eigenvalues -- 4.49487 4.50095 4.51159 4.52016 4.52816 Alpha virt. eigenvalues -- 4.55591 4.55981 4.57660 4.58328 4.59359 Alpha virt. eigenvalues -- 4.60284 4.61997 4.62303 4.63849 4.65750 Alpha virt. eigenvalues -- 4.66533 4.67794 4.68497 4.71028 4.72271 Alpha virt. eigenvalues -- 4.72651 4.75072 4.76911 4.77716 4.78979 Alpha virt. eigenvalues -- 4.81010 4.82503 4.83545 4.84422 4.86740 Alpha virt. eigenvalues -- 4.87922 4.90305 4.91141 4.91491 4.92925 Alpha virt. eigenvalues -- 4.94679 4.96767 4.98169 5.00192 5.02125 Alpha virt. eigenvalues -- 5.02547 5.03855 5.04830 5.06622 5.08372 Alpha virt. eigenvalues -- 5.10658 5.11645 5.12096 5.13433 5.14082 Alpha virt. eigenvalues -- 5.15836 5.17035 5.18724 5.19297 5.22815 Alpha virt. eigenvalues -- 5.23144 5.24457 5.25610 5.27067 5.27740 Alpha virt. eigenvalues -- 5.30003 5.31427 5.32179 5.33718 5.34048 Alpha virt. eigenvalues -- 5.36897 5.37675 5.40262 5.43788 5.44827 Alpha virt. eigenvalues -- 5.46097 5.47756 5.48901 5.51045 5.52669 Alpha virt. eigenvalues -- 5.53907 5.55820 5.57340 5.58870 5.62661 Alpha virt. eigenvalues -- 5.65022 5.66763 5.71031 5.75655 5.78846 Alpha virt. eigenvalues -- 5.81397 5.83552 5.86138 5.87561 5.89331 Alpha virt. eigenvalues -- 5.91350 5.92561 5.92872 5.94226 5.95738 Alpha virt. eigenvalues -- 5.99941 6.02235 6.03124 6.06455 6.07784 Alpha virt. eigenvalues -- 6.09419 6.11751 6.25577 6.28822 6.30874 Alpha virt. eigenvalues -- 6.33284 6.39464 6.42451 6.46164 6.52376 Alpha virt. eigenvalues -- 6.53765 6.55181 6.57497 6.59094 6.62960 Alpha virt. eigenvalues -- 6.64315 6.65904 6.65993 6.67311 6.69364 Alpha virt. eigenvalues -- 6.70940 6.72720 6.75960 6.79164 6.82422 Alpha virt. eigenvalues -- 6.85317 6.90552 6.97850 6.99142 7.04689 Alpha virt. eigenvalues -- 7.05547 7.15132 7.16793 7.17766 7.19975 Alpha virt. eigenvalues -- 7.23417 7.32330 7.34897 7.40192 7.45697 Alpha virt. eigenvalues -- 7.49539 7.63268 7.82202 7.90306 7.98362 Alpha virt. eigenvalues -- 8.25290 8.37407 13.54495 15.41257 15.96208 Alpha virt. eigenvalues -- 17.33207 17.55838 17.76580 17.90818 18.43505 Alpha virt. eigenvalues -- 19.67511 Beta occ. eigenvalues -- -19.34931 -19.29633 -19.26512 -10.36368 -10.35488 Beta occ. eigenvalues -- -10.29460 -10.29010 -10.28816 -10.27460 -1.25015 Beta occ. eigenvalues -- -1.13336 -0.96131 -0.88650 -0.84493 -0.79852 Beta occ. eigenvalues -- -0.79472 -0.70993 -0.64820 -0.61670 -0.59039 Beta occ. eigenvalues -- -0.56408 -0.55748 -0.53457 -0.51305 -0.50789 Beta occ. eigenvalues -- -0.49452 -0.48452 -0.47139 -0.46763 -0.45584 Beta occ. eigenvalues -- -0.45004 -0.43002 -0.42363 -0.40749 -0.37328 Beta occ. eigenvalues -- -0.33710 Beta virt. eigenvalues -- -0.02346 0.02349 0.03439 0.03755 0.04113 Beta virt. eigenvalues -- 0.05204 0.05242 0.05865 0.05903 0.06664 Beta virt. eigenvalues -- 0.07553 0.07791 0.08232 0.09326 0.10159 Beta virt. eigenvalues -- 0.10262 0.10893 0.11076 0.11745 0.12385 Beta virt. eigenvalues -- 0.12834 0.13351 0.13506 0.14040 0.14115 Beta virt. eigenvalues -- 0.14530 0.15022 0.15181 0.15435 0.16050 Beta virt. eigenvalues -- 0.16975 0.17267 0.17639 0.18306 0.18405 Beta virt. eigenvalues -- 0.18779 0.19342 0.20236 0.20490 0.21199 Beta virt. eigenvalues -- 0.21948 0.22401 0.22728 0.23428 0.23553 Beta virt. eigenvalues -- 0.23776 0.24857 0.25046 0.25505 0.26088 Beta virt. eigenvalues -- 0.26672 0.27181 0.27589 0.28082 0.28488 Beta virt. eigenvalues -- 0.28989 0.29456 0.29565 0.29710 0.30833 Beta virt. eigenvalues -- 0.31137 0.31672 0.31925 0.32826 0.33090 Beta virt. eigenvalues -- 0.33788 0.34099 0.34798 0.35049 0.35216 Beta virt. eigenvalues -- 0.35707 0.36209 0.36774 0.36874 0.37102 Beta virt. eigenvalues -- 0.37762 0.37941 0.38325 0.38872 0.39823 Beta virt. eigenvalues -- 0.40171 0.40638 0.40824 0.41329 0.41468 Beta virt. eigenvalues -- 0.42001 0.42388 0.42566 0.43212 0.43295 Beta virt. eigenvalues -- 0.43617 0.44664 0.45088 0.45345 0.46021 Beta virt. eigenvalues -- 0.46197 0.46464 0.47224 0.47826 0.48651 Beta virt. eigenvalues -- 0.48895 0.49427 0.50048 0.50196 0.50675 Beta virt. eigenvalues -- 0.50919 0.51535 0.51954 0.52399 0.52539 Beta virt. eigenvalues -- 0.53292 0.54188 0.54671 0.55295 0.55617 Beta virt. eigenvalues -- 0.55915 0.56563 0.57377 0.57412 0.58506 Beta virt. eigenvalues -- 0.59022 0.59876 0.59962 0.60862 0.60957 Beta virt. eigenvalues -- 0.61928 0.62544 0.63473 0.63813 0.63954 Beta virt. eigenvalues -- 0.64835 0.65635 0.66263 0.66904 0.67592 Beta virt. eigenvalues -- 0.67921 0.68971 0.69141 0.70420 0.70663 Beta virt. eigenvalues -- 0.71958 0.72247 0.73071 0.73415 0.73992 Beta virt. eigenvalues -- 0.74259 0.74748 0.75856 0.76600 0.77159 Beta virt. eigenvalues -- 0.77755 0.78433 0.78675 0.79119 0.79499 Beta virt. eigenvalues -- 0.80527 0.81199 0.82080 0.82467 0.82740 Beta virt. eigenvalues -- 0.84180 0.84969 0.85360 0.85474 0.85725 Beta virt. eigenvalues -- 0.86490 0.87319 0.88239 0.88868 0.89444 Beta virt. eigenvalues -- 0.89954 0.90400 0.90728 0.91691 0.92160 Beta virt. eigenvalues -- 0.92304 0.92881 0.93231 0.93599 0.94181 Beta virt. eigenvalues -- 0.94563 0.95477 0.96290 0.96430 0.96553 Beta virt. eigenvalues -- 0.98069 0.98865 1.00056 1.00366 1.01011 Beta virt. eigenvalues -- 1.01627 1.02167 1.02528 1.03001 1.03289 Beta virt. eigenvalues -- 1.03857 1.05120 1.05721 1.06470 1.06863 Beta virt. eigenvalues -- 1.07435 1.08025 1.08557 1.08657 1.09023 Beta virt. eigenvalues -- 1.09945 1.10181 1.10910 1.11773 1.12934 Beta virt. eigenvalues -- 1.14223 1.14978 1.15136 1.15489 1.15939 Beta virt. eigenvalues -- 1.16817 1.18260 1.18517 1.18989 1.19197 Beta virt. eigenvalues -- 1.20000 1.21125 1.21194 1.21379 1.23090 Beta virt. eigenvalues -- 1.23932 1.24588 1.24959 1.25602 1.26396 Beta virt. eigenvalues -- 1.26832 1.28195 1.28584 1.30291 1.30861 Beta virt. eigenvalues -- 1.31315 1.31696 1.32470 1.33576 1.34743 Beta virt. eigenvalues -- 1.35479 1.36036 1.36534 1.37614 1.38003 Beta virt. eigenvalues -- 1.38882 1.39828 1.40080 1.40646 1.41204 Beta virt. eigenvalues -- 1.41817 1.42562 1.43765 1.44833 1.45464 Beta virt. eigenvalues -- 1.46080 1.46669 1.47135 1.47866 1.49081 Beta virt. eigenvalues -- 1.50020 1.50810 1.51469 1.51615 1.52810 Beta virt. eigenvalues -- 1.53107 1.54225 1.54324 1.55779 1.56362 Beta virt. eigenvalues -- 1.57360 1.57628 1.57926 1.59033 1.59242 Beta virt. eigenvalues -- 1.59885 1.60430 1.61390 1.62456 1.62564 Beta virt. eigenvalues -- 1.63112 1.63353 1.64336 1.64972 1.65646 Beta virt. eigenvalues -- 1.66357 1.66946 1.67379 1.67715 1.68952 Beta virt. eigenvalues -- 1.69000 1.70479 1.71177 1.71725 1.71895 Beta virt. eigenvalues -- 1.72890 1.74280 1.74864 1.75027 1.76694 Beta virt. eigenvalues -- 1.76867 1.77689 1.77813 1.78557 1.78919 Beta virt. eigenvalues -- 1.80043 1.80474 1.81347 1.83249 1.83501 Beta virt. eigenvalues -- 1.83711 1.84575 1.84889 1.86311 1.87214 Beta virt. eigenvalues -- 1.88405 1.88755 1.90963 1.91542 1.92188 Beta virt. eigenvalues -- 1.93189 1.93753 1.94510 1.95472 1.96069 Beta virt. eigenvalues -- 1.97996 1.98152 1.99067 2.00276 2.01338 Beta virt. eigenvalues -- 2.02287 2.02701 2.03452 2.05032 2.06187 Beta virt. eigenvalues -- 2.06460 2.07354 2.07960 2.08628 2.09144 Beta virt. eigenvalues -- 2.10724 2.10773 2.11970 2.12593 2.14267 Beta virt. eigenvalues -- 2.14914 2.15305 2.15666 2.17008 2.18725 Beta virt. eigenvalues -- 2.19710 2.21309 2.22284 2.22994 2.23216 Beta virt. eigenvalues -- 2.23946 2.25397 2.26149 2.27430 2.28686 Beta virt. eigenvalues -- 2.30096 2.30827 2.32012 2.33429 2.34826 Beta virt. eigenvalues -- 2.35601 2.36144 2.37122 2.37847 2.38218 Beta virt. eigenvalues -- 2.39790 2.41349 2.43687 2.44848 2.46101 Beta virt. eigenvalues -- 2.47521 2.48565 2.49594 2.52315 2.53985 Beta virt. eigenvalues -- 2.55838 2.56702 2.57375 2.59520 2.59878 Beta virt. eigenvalues -- 2.61337 2.62205 2.64761 2.66987 2.68776 Beta virt. eigenvalues -- 2.69508 2.72330 2.73439 2.74993 2.75791 Beta virt. eigenvalues -- 2.79873 2.82767 2.83984 2.85099 2.88115 Beta virt. eigenvalues -- 2.88583 2.92400 2.92874 2.94714 2.97095 Beta virt. eigenvalues -- 3.00269 3.00534 3.02865 3.03598 3.05869 Beta virt. eigenvalues -- 3.06923 3.10403 3.11901 3.15384 3.19168 Beta virt. eigenvalues -- 3.19700 3.22247 3.25325 3.26678 3.28431 Beta virt. eigenvalues -- 3.30040 3.31746 3.32040 3.33755 3.35084 Beta virt. eigenvalues -- 3.35836 3.38731 3.38988 3.40534 3.42729 Beta virt. eigenvalues -- 3.43607 3.44879 3.45685 3.45944 3.47454 Beta virt. eigenvalues -- 3.49306 3.49750 3.51083 3.52471 3.52828 Beta virt. eigenvalues -- 3.53200 3.54382 3.55818 3.57537 3.57811 Beta virt. eigenvalues -- 3.59081 3.59506 3.60800 3.61674 3.63932 Beta virt. eigenvalues -- 3.64719 3.65750 3.66588 3.67246 3.68606 Beta virt. eigenvalues -- 3.69340 3.70162 3.70693 3.71455 3.72133 Beta virt. eigenvalues -- 3.73148 3.74808 3.75348 3.76391 3.78413 Beta virt. eigenvalues -- 3.78795 3.81354 3.82265 3.82666 3.85103 Beta virt. eigenvalues -- 3.86502 3.87087 3.89107 3.89472 3.90125 Beta virt. eigenvalues -- 3.90625 3.92563 3.92944 3.94191 3.95139 Beta virt. eigenvalues -- 3.96674 3.96787 3.99275 4.00013 4.01175 Beta virt. eigenvalues -- 4.02353 4.02965 4.04188 4.04726 4.05846 Beta virt. eigenvalues -- 4.06979 4.07846 4.09684 4.10742 4.11998 Beta virt. eigenvalues -- 4.12531 4.13925 4.15550 4.16221 4.18219 Beta virt. eigenvalues -- 4.19319 4.21725 4.22086 4.23790 4.24067 Beta virt. eigenvalues -- 4.25147 4.26740 4.27628 4.28303 4.30450 Beta virt. eigenvalues -- 4.31415 4.34069 4.36247 4.36825 4.39129 Beta virt. eigenvalues -- 4.41359 4.43417 4.45815 4.47064 4.47124 Beta virt. eigenvalues -- 4.48803 4.49597 4.50322 4.51233 4.52218 Beta virt. eigenvalues -- 4.53079 4.55648 4.56096 4.58005 4.58483 Beta virt. eigenvalues -- 4.60066 4.60346 4.62229 4.62418 4.64888 Beta virt. eigenvalues -- 4.66115 4.66623 4.68421 4.68764 4.71327 Beta virt. eigenvalues -- 4.72394 4.72805 4.75618 4.77017 4.77777 Beta virt. eigenvalues -- 4.79201 4.81195 4.82640 4.83797 4.84548 Beta virt. eigenvalues -- 4.87369 4.88139 4.90496 4.91228 4.91611 Beta virt. eigenvalues -- 4.92957 4.94708 4.96920 4.98332 5.00236 Beta virt. eigenvalues -- 5.02184 5.02597 5.03924 5.04895 5.06680 Beta virt. eigenvalues -- 5.08438 5.10920 5.11724 5.12257 5.13493 Beta virt. eigenvalues -- 5.14138 5.15884 5.17098 5.18746 5.19316 Beta virt. eigenvalues -- 5.22915 5.23185 5.24505 5.25677 5.27245 Beta virt. eigenvalues -- 5.27764 5.30053 5.31454 5.32217 5.33737 Beta virt. eigenvalues -- 5.34100 5.36936 5.37703 5.40274 5.43813 Beta virt. eigenvalues -- 5.44861 5.46188 5.47792 5.48963 5.51116 Beta virt. eigenvalues -- 5.52757 5.53954 5.55867 5.57376 5.58929 Beta virt. eigenvalues -- 5.62702 5.65111 5.66787 5.71232 5.76332 Beta virt. eigenvalues -- 5.78992 5.81693 5.83617 5.86450 5.87596 Beta virt. eigenvalues -- 5.89375 5.91530 5.92592 5.93047 5.94557 Beta virt. eigenvalues -- 5.95939 6.00158 6.02856 6.03251 6.07207 Beta virt. eigenvalues -- 6.08857 6.10171 6.12472 6.27084 6.32057 Beta virt. eigenvalues -- 6.33531 6.35594 6.40646 6.42537 6.46413 Beta virt. eigenvalues -- 6.52801 6.55258 6.57126 6.58615 6.59509 Beta virt. eigenvalues -- 6.63438 6.65604 6.66331 6.66995 6.68412 Beta virt. eigenvalues -- 6.70173 6.71286 6.74280 6.76558 6.79271 Beta virt. eigenvalues -- 6.87870 6.90212 6.91997 6.97881 7.03621 Beta virt. eigenvalues -- 7.04957 7.07616 7.15622 7.19351 7.20029 Beta virt. eigenvalues -- 7.20430 7.24525 7.33960 7.36262 7.41716 Beta virt. eigenvalues -- 7.45780 7.52588 7.63364 7.83271 7.90352 Beta virt. eigenvalues -- 7.99604 8.25301 8.38410 13.57326 15.42664 Beta virt. eigenvalues -- 15.96209 17.33213 17.55831 17.76586 17.90837 Beta virt. eigenvalues -- 18.43524 19.67532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414098 0.495729 0.010097 -0.015093 -0.099127 -0.008695 2 C 0.495729 6.808841 0.474226 0.292444 -0.474701 -0.155874 3 H 0.010097 0.474226 0.378976 -0.017977 -0.073091 -0.046176 4 H -0.015093 0.292444 -0.017977 0.355908 0.003169 -0.005333 5 C -0.099127 -0.474701 -0.073091 0.003169 7.435664 -0.636164 6 C -0.008695 -0.155874 -0.046176 -0.005333 -0.636164 6.630164 7 H -0.001309 0.008793 -0.000020 0.002324 -0.238927 0.486099 8 H -0.008284 -0.080127 -0.024652 0.011463 -0.006110 0.220176 9 C -0.001854 -0.010209 0.007092 -0.007178 -0.110556 -0.055435 10 H -0.002323 -0.009761 -0.000516 0.002443 0.045519 -0.094380 11 C 0.001054 -0.003613 -0.000417 0.000228 0.027295 0.049098 12 H 0.000109 0.001807 0.000143 -0.000067 -0.008808 -0.000548 13 H 0.000027 -0.000496 0.000035 -0.000307 -0.010129 -0.000516 14 H 0.000182 -0.000207 -0.000009 -0.000412 0.015876 -0.011883 15 C -0.014089 0.001381 0.013107 -0.004213 -0.675427 -0.027531 16 H -0.017750 -0.051272 -0.002331 -0.001551 -0.129763 0.013078 17 H -0.002495 -0.013188 -0.003016 0.006357 -0.071438 0.034546 18 H 0.004147 0.026058 0.002003 -0.001875 0.015989 -0.068251 19 O 0.016387 0.069837 0.002299 0.000136 -0.553012 0.198826 20 O 0.005452 0.030913 0.006065 -0.003013 -0.080651 0.004268 21 O -0.000878 -0.003670 -0.006500 0.009239 -0.095259 0.042315 22 H 0.000036 0.004181 0.001446 -0.005453 0.021561 -0.032426 7 8 9 10 11 12 1 H -0.001309 -0.008284 -0.001854 -0.002323 0.001054 0.000109 2 C 0.008793 -0.080127 -0.010209 -0.009761 -0.003613 0.001807 3 H -0.000020 -0.024652 0.007092 -0.000516 -0.000417 0.000143 4 H 0.002324 0.011463 -0.007178 0.002443 0.000228 -0.000067 5 C -0.238927 -0.006110 -0.110556 0.045519 0.027295 -0.008808 6 C 0.486099 0.220176 -0.055435 -0.094380 0.049098 -0.000548 7 H 0.561702 0.001372 -0.035847 -0.024337 -0.005417 -0.007506 8 H 0.001372 0.604304 0.013637 0.031359 -0.039549 -0.015619 9 C -0.035847 0.013637 5.431095 0.528829 -0.303900 -0.012022 10 H -0.024337 0.031359 0.528829 0.514916 -0.114464 -0.010176 11 C -0.005417 -0.039549 -0.303900 -0.114464 6.322292 0.424496 12 H -0.007506 -0.015619 -0.012022 -0.010176 0.424496 0.344804 13 H -0.000140 -0.006839 -0.019198 -0.011262 0.417453 0.011781 14 H -0.007488 -0.018639 -0.037147 -0.006117 0.406137 0.013875 15 C -0.039414 -0.009111 0.020108 -0.007857 -0.008870 0.002885 16 H -0.002443 0.002483 0.003677 0.008963 -0.002555 -0.000226 17 H 0.011283 0.007172 -0.013930 -0.013157 -0.000882 -0.000009 18 H -0.029873 -0.002580 0.004408 0.002104 0.003640 0.000747 19 O 0.022560 0.022221 0.006689 0.004264 -0.005485 0.000222 20 O -0.006127 -0.042535 0.004388 -0.002489 -0.000066 0.001242 21 O 0.012888 -0.023691 -0.069609 -0.038536 0.047147 0.002654 22 H -0.001741 -0.000590 0.034177 0.014177 -0.002439 -0.001028 13 14 15 16 17 18 1 H 0.000027 0.000182 -0.014089 -0.017750 -0.002495 0.004147 2 C -0.000496 -0.000207 0.001381 -0.051272 -0.013188 0.026058 3 H 0.000035 -0.000009 0.013107 -0.002331 -0.003016 0.002003 4 H -0.000307 -0.000412 -0.004213 -0.001551 0.006357 -0.001875 5 C -0.010129 0.015876 -0.675427 -0.129763 -0.071438 0.015989 6 C -0.000516 -0.011883 -0.027531 0.013078 0.034546 -0.068251 7 H -0.000140 -0.007488 -0.039414 -0.002443 0.011283 -0.029873 8 H -0.006839 -0.018639 -0.009111 0.002483 0.007172 -0.002580 9 C -0.019198 -0.037147 0.020108 0.003677 -0.013930 0.004408 10 H -0.011262 -0.006117 -0.007857 0.008963 -0.013157 0.002104 11 C 0.417453 0.406137 -0.008870 -0.002555 -0.000882 0.003640 12 H 0.011781 0.013875 0.002885 -0.000226 -0.000009 0.000747 13 H 0.360217 -0.013940 0.002252 -0.000115 -0.000074 0.000100 14 H -0.013940 0.382572 -0.001312 -0.000214 -0.000761 0.000741 15 C 0.002252 -0.001312 6.712833 0.532937 0.333964 0.373128 16 H -0.000115 -0.000214 0.532937 0.517118 -0.030153 -0.024415 17 H -0.000074 -0.000761 0.333964 -0.030153 0.414267 -0.022162 18 H 0.000100 0.000741 0.373128 -0.024415 -0.022162 0.415957 19 O -0.000197 -0.000691 0.007339 0.021510 0.000039 0.013798 20 O 0.000323 0.000424 0.009945 -0.002969 0.000582 -0.005264 21 O -0.002173 0.012059 0.015878 0.000401 0.019888 -0.002130 22 H -0.002328 0.004792 -0.004832 0.000503 -0.003060 -0.000233 19 20 21 22 1 H 0.016387 0.005452 -0.000878 0.000036 2 C 0.069837 0.030913 -0.003670 0.004181 3 H 0.002299 0.006065 -0.006500 0.001446 4 H 0.000136 -0.003013 0.009239 -0.005453 5 C -0.553012 -0.080651 -0.095259 0.021561 6 C 0.198826 0.004268 0.042315 -0.032426 7 H 0.022560 -0.006127 0.012888 -0.001741 8 H 0.022221 -0.042535 -0.023691 -0.000590 9 C 0.006689 0.004388 -0.069609 0.034177 10 H 0.004264 -0.002489 -0.038536 0.014177 11 C -0.005485 -0.000066 0.047147 -0.002439 12 H 0.000222 0.001242 0.002654 -0.001028 13 H -0.000197 0.000323 -0.002173 -0.002328 14 H -0.000691 0.000424 0.012059 0.004792 15 C 0.007339 0.009945 0.015878 -0.004832 16 H 0.021510 -0.002969 0.000401 0.000503 17 H 0.000039 0.000582 0.019888 -0.003060 18 H 0.013798 -0.005264 -0.002130 -0.000233 19 O 8.747742 -0.247116 0.006313 -0.000782 20 O -0.247116 8.734747 0.002127 -0.000090 21 O 0.006313 0.002127 8.438746 0.196559 22 H -0.000782 -0.000090 0.196559 0.718162 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008840 -0.003406 0.006048 -0.008137 -0.008068 0.002602 2 C -0.003406 -0.022003 -0.008615 0.009268 0.016716 0.015506 3 H 0.006048 -0.008615 0.000774 -0.003692 0.002030 0.007747 4 H -0.008137 0.009268 -0.003692 0.006344 0.005059 -0.010749 5 C -0.008068 0.016716 0.002030 0.005059 -0.092605 0.050975 6 C 0.002602 0.015506 0.007747 -0.010749 0.050975 0.056120 7 H -0.000560 0.004205 -0.001551 0.001387 0.002814 -0.035245 8 H -0.002661 0.002334 -0.005267 0.005610 -0.012550 -0.063799 9 C -0.000900 -0.003331 -0.002683 0.002812 -0.020810 0.014666 10 H -0.000465 -0.001292 -0.000570 0.001100 -0.002657 -0.004486 11 C 0.000163 -0.000029 0.000489 -0.000591 0.000079 0.003664 12 H 0.000039 0.000031 0.000126 -0.000106 0.002013 0.000700 13 H 0.000022 -0.000007 0.000096 -0.000075 0.000423 -0.002647 14 H 0.000006 -0.000210 0.000060 -0.000035 0.000081 0.002187 15 C 0.005488 0.005508 0.004237 -0.007013 0.019018 -0.007205 16 H 0.000851 0.001702 0.000512 -0.001135 -0.001502 0.001689 17 H 0.000846 0.001540 0.000387 -0.001361 0.004735 -0.003054 18 H -0.000465 -0.000683 0.000007 0.000507 -0.003273 -0.002488 19 O 0.007213 -0.012597 0.002737 -0.002879 -0.010321 -0.028039 20 O -0.007572 -0.006963 -0.007166 0.003388 0.040207 0.012080 21 O -0.000123 0.000698 -0.000105 0.000126 0.003845 -0.005240 22 H -0.000027 -0.000295 -0.000106 0.000218 -0.001755 0.002857 7 8 9 10 11 12 1 H -0.000560 -0.002661 -0.000900 -0.000465 0.000163 0.000039 2 C 0.004205 0.002334 -0.003331 -0.001292 -0.000029 0.000031 3 H -0.001551 -0.005267 -0.002683 -0.000570 0.000489 0.000126 4 H 0.001387 0.005610 0.002812 0.001100 -0.000591 -0.000106 5 C 0.002814 -0.012550 -0.020810 -0.002657 0.000079 0.002013 6 C -0.035245 -0.063799 0.014666 -0.004486 0.003664 0.000700 7 H 0.015148 0.024694 -0.003260 0.006202 -0.004831 -0.002458 8 H 0.024694 0.065324 -0.005289 0.005504 -0.009070 -0.002208 9 C -0.003260 -0.005289 0.018580 -0.003612 0.004441 -0.000111 10 H 0.006202 0.005504 -0.003612 0.006078 -0.003256 -0.000896 11 C -0.004831 -0.009070 0.004441 -0.003256 0.005315 0.001392 12 H -0.002458 -0.002208 -0.000111 -0.000896 0.001392 0.000841 13 H -0.002059 -0.002813 0.001416 -0.001619 0.001200 0.000507 14 H -0.000552 -0.001655 -0.000969 -0.000304 0.000431 0.000481 15 C -0.006609 -0.003372 -0.002422 -0.001710 0.001117 -0.000048 16 H -0.000651 -0.000448 0.000153 -0.000133 0.000012 0.000009 17 H -0.000865 -0.000179 -0.000035 0.000586 0.000139 -0.000036 18 H 0.003709 0.000832 -0.001575 -0.000140 -0.000323 -0.000026 19 O 0.012667 0.015459 0.002501 0.001521 -0.000890 -0.000584 20 O -0.016061 -0.015072 -0.000315 -0.000250 0.001082 0.000312 21 O 0.000208 0.001441 0.001822 0.001081 -0.000722 -0.000312 22 H 0.000057 -0.000079 -0.001839 -0.000617 0.000297 0.000165 13 14 15 16 17 18 1 H 0.000022 0.000006 0.005488 0.000851 0.000846 -0.000465 2 C -0.000007 -0.000210 0.005508 0.001702 0.001540 -0.000683 3 H 0.000096 0.000060 0.004237 0.000512 0.000387 0.000007 4 H -0.000075 -0.000035 -0.007013 -0.001135 -0.001361 0.000507 5 C 0.000423 0.000081 0.019018 -0.001502 0.004735 -0.003273 6 C -0.002647 0.002187 -0.007205 0.001689 -0.003054 -0.002488 7 H -0.002059 -0.000552 -0.006609 -0.000651 -0.000865 0.003709 8 H -0.002813 -0.001655 -0.003372 -0.000448 -0.000179 0.000832 9 C 0.001416 -0.000969 -0.002422 0.000153 -0.000035 -0.001575 10 H -0.001619 -0.000304 -0.001710 -0.000133 0.000586 -0.000140 11 C 0.001200 0.000431 0.001117 0.000012 0.000139 -0.000323 12 H 0.000507 0.000481 -0.000048 0.000009 -0.000036 -0.000026 13 H 0.006337 -0.000071 -0.000088 -0.000014 -0.000066 -0.000017 14 H -0.000071 0.000101 0.000214 -0.000003 0.000058 -0.000001 15 C -0.000088 0.000214 0.002120 -0.001117 -0.003835 0.002229 16 H -0.000014 -0.000003 -0.001117 0.001640 0.000656 -0.002981 17 H -0.000066 0.000058 -0.003835 0.000656 -0.004612 0.004424 18 H -0.000017 -0.000001 0.002229 -0.002981 0.004424 -0.000507 19 O -0.000188 -0.000111 0.006283 0.000819 0.001210 0.000215 20 O 0.000100 0.000194 -0.001367 0.000244 -0.000207 -0.000187 21 O -0.000874 -0.000004 -0.001643 -0.000037 -0.000554 0.000254 22 H 0.000226 0.000000 0.000536 -0.000011 0.000213 0.000050 19 20 21 22 1 H 0.007213 -0.007572 -0.000123 -0.000027 2 C -0.012597 -0.006963 0.000698 -0.000295 3 H 0.002737 -0.007166 -0.000105 -0.000106 4 H -0.002879 0.003388 0.000126 0.000218 5 C -0.010321 0.040207 0.003845 -0.001755 6 C -0.028039 0.012080 -0.005240 0.002857 7 H 0.012667 -0.016061 0.000208 0.000057 8 H 0.015459 -0.015072 0.001441 -0.000079 9 C 0.002501 -0.000315 0.001822 -0.001839 10 H 0.001521 -0.000250 0.001081 -0.000617 11 C -0.000890 0.001082 -0.000722 0.000297 12 H -0.000584 0.000312 -0.000312 0.000165 13 H -0.000188 0.000100 -0.000874 0.000226 14 H -0.000111 0.000194 -0.000004 0.000000 15 C 0.006283 -0.001367 -0.001643 0.000536 16 H 0.000819 0.000244 -0.000037 -0.000011 17 H 0.001210 -0.000207 -0.000554 0.000213 18 H 0.000215 -0.000187 0.000254 0.000050 19 O 0.465144 -0.165845 -0.000211 0.000076 20 O -0.165845 0.871761 -0.000202 0.000002 21 O -0.000211 -0.000202 0.000063 0.000413 22 H 0.000076 0.000002 0.000413 -0.000482 Mulliken charges and spin densities: 1 2 1 H 0.224579 -0.000267 2 C -1.411094 -0.001925 3 H 0.279217 -0.004504 4 H 0.378761 0.000047 5 C 1.698092 -0.005546 6 C -0.535357 0.007839 7 H 0.293569 -0.003611 8 H 0.364143 -0.003266 9 C 0.622786 -0.000761 10 H 0.182799 0.000065 11 C -1.211182 0.000107 12 H 0.251246 -0.000167 13 H 0.275526 -0.000209 14 H 0.262162 -0.000101 15 C -1.233105 0.010320 16 H 0.165084 0.000256 17 H 0.346224 -0.000007 18 H 0.293965 -0.000437 19 O -0.332898 0.294182 20 O -0.410156 0.708164 21 O -0.563767 -0.000075 22 H 0.059405 -0.000102 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.528537 -0.006650 5 C 1.698092 -0.005546 6 C 0.122356 0.000962 9 C 0.805585 -0.000696 11 C -0.422247 -0.000370 15 C -0.427832 0.010132 19 O -0.332898 0.294182 20 O -0.410156 0.708164 21 O -0.504362 -0.000178 Electronic spatial extent (au): = 1435.7757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5976 Y= 1.5781 Z= 1.2796 Tot= 4.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8874 YY= -56.8318 ZZ= -56.4144 XY= -4.0101 XZ= 0.8276 YZ= 0.0609 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4905 YY= -0.4539 ZZ= -0.0365 XY= -4.0101 XZ= 0.8276 YZ= 0.0609 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.1602 YYY= 1.1799 ZZZ= -1.0797 XYY= 6.4138 XXY= 20.2902 XXZ= -1.6717 XZZ= -3.6046 YZZ= -2.2968 YYZ= 0.7713 XYZ= 0.2702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1089.1483 YYYY= -415.4581 ZZZZ= -287.4427 XXXY= 28.4992 XXXZ= -13.9823 YYYX= 20.2384 YYYZ= -4.5280 ZZZX= -1.5044 ZZZY= 0.1054 XXYY= -254.1695 XXZZ= -240.1487 YYZZ= -114.4797 XXYZ= -6.6552 YYXZ= -6.9361 ZZXY= 5.7026 N-N= 5.020286660554D+02 E-N=-2.084157676245D+03 KE= 4.590003626623D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.97116 -0.34653 -0.32394 2 C(13) 0.00237 2.65927 0.94889 0.88704 3 H(1) -0.00015 -0.65429 -0.23347 -0.21825 4 H(1) -0.00038 -1.68007 -0.59949 -0.56041 5 C(13) -0.00884 -9.94018 -3.54690 -3.31569 6 C(13) 0.00253 2.84488 1.01512 0.94895 7 H(1) -0.00029 -1.31484 -0.46917 -0.43858 8 H(1) 0.00015 0.69119 0.24663 0.23056 9 C(13) -0.00096 -1.07611 -0.38398 -0.35895 10 H(1) 0.00015 0.65767 0.23467 0.21937 11 C(13) 0.00068 0.76869 0.27429 0.25641 12 H(1) -0.00001 -0.02729 -0.00974 -0.00910 13 H(1) 0.00005 0.21179 0.07557 0.07065 14 H(1) -0.00001 -0.04094 -0.01461 -0.01366 15 C(13) -0.00105 -1.18151 -0.42159 -0.39411 16 H(1) -0.00012 -0.52073 -0.18581 -0.17370 17 H(1) -0.00049 -2.18670 -0.78027 -0.72940 18 H(1) -0.00006 -0.28701 -0.10241 -0.09574 19 O(17) 0.04001 -24.25114 -8.65341 -8.08931 20 O(17) 0.03879 -23.51617 -8.39115 -7.84415 21 O(17) -0.00011 0.06526 0.02329 0.02177 22 H(1) -0.00001 -0.05166 -0.01843 -0.01723 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004889 0.008084 -0.003195 2 Atom -0.010489 -0.001057 0.011547 3 Atom -0.004504 0.002148 0.002356 4 Atom -0.000022 0.001781 -0.001760 5 Atom 0.003880 0.002219 -0.006099 6 Atom 0.015669 -0.004731 -0.010938 7 Atom 0.010561 -0.006019 -0.004543 8 Atom 0.011512 -0.006824 -0.004688 9 Atom 0.003099 -0.001521 -0.001578 10 Atom 0.002163 -0.000976 -0.001187 11 Atom 0.002605 -0.001163 -0.001442 12 Atom 0.001927 -0.000999 -0.000928 13 Atom 0.001302 -0.000631 -0.000671 14 Atom 0.002107 -0.001075 -0.001031 15 Atom -0.000979 0.003689 -0.002710 16 Atom -0.004469 0.005966 -0.001497 17 Atom -0.000217 0.001872 -0.001655 18 Atom -0.001310 -0.000677 0.001988 19 Atom 0.055939 0.223560 -0.279499 20 Atom 0.053974 0.401584 -0.455558 21 Atom 0.001789 -0.000556 -0.001233 22 Atom 0.001110 -0.000331 -0.000779 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000483 -0.000179 -0.005080 2 Atom 0.006391 -0.002345 -0.010754 3 Atom 0.006564 -0.006037 -0.008305 4 Atom 0.004227 -0.001571 -0.002253 5 Atom 0.009050 0.000642 -0.000019 6 Atom -0.005800 -0.004829 0.005422 7 Atom -0.002487 0.006376 -0.000638 8 Atom 0.001288 -0.004283 0.000699 9 Atom 0.000976 -0.000124 0.000049 10 Atom 0.001517 0.001285 0.000528 11 Atom -0.000451 0.000273 -0.000001 12 Atom -0.000453 0.000735 -0.000136 13 Atom 0.000196 0.000163 0.000029 14 Atom -0.000279 -0.000408 0.000112 15 Atom 0.004763 0.003524 0.004220 16 Atom 0.001630 0.001050 0.005750 17 Atom 0.002891 0.001368 0.001702 18 Atom 0.003137 0.004307 0.004667 19 Atom -0.909312 0.682190 -0.802847 20 Atom -1.722187 1.268477 -1.436173 21 Atom 0.001690 -0.000499 -0.000335 22 Atom 0.000944 -0.000217 -0.000108 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.745 -0.980 -0.916 -0.0263 0.3592 0.9329 1 H(1) Bbb -0.0049 -2.618 -0.934 -0.873 0.9991 -0.0227 0.0369 Bcc 0.0101 5.363 1.914 1.789 0.0344 0.9330 -0.3582 Baa -0.0141 -1.895 -0.676 -0.632 0.8364 -0.5286 -0.1451 2 C(13) Bbb -0.0045 -0.610 -0.218 -0.203 0.5176 0.6746 0.5263 Bcc 0.0187 2.505 0.894 0.835 -0.1803 -0.5153 0.8378 Baa -0.0087 -4.639 -1.655 -1.547 0.8979 -0.3956 0.1932 3 H(1) Bbb -0.0060 -3.200 -1.142 -1.068 0.1285 0.6553 0.7444 Bcc 0.0147 7.840 2.797 2.615 0.4211 0.6435 -0.6392 Baa -0.0035 -1.860 -0.664 -0.620 0.7124 -0.6661 -0.2208 4 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.3812 0.1031 0.9187 Bcc 0.0062 3.282 1.171 1.095 0.5892 0.7387 -0.3274 Baa -0.0065 -0.875 -0.312 -0.292 -0.4704 0.4885 0.7349 5 C(13) Bbb -0.0056 -0.755 -0.269 -0.252 0.4825 -0.5549 0.6777 Bcc 0.0121 1.630 0.582 0.544 0.7389 0.6733 0.0253 Baa -0.0141 -1.898 -0.677 -0.633 0.0498 -0.4752 0.8784 6 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.3457 0.8334 0.4312 Bcc 0.0185 2.479 0.885 0.827 0.9370 -0.2822 -0.2058 Baa -0.0070 -3.723 -1.328 -1.242 -0.3633 -0.3744 0.8532 7 H(1) Bbb -0.0063 -3.337 -1.191 -1.113 -0.0146 0.9179 0.3966 Bcc 0.0132 7.060 2.519 2.355 0.9316 -0.1316 0.3389 Baa -0.0075 -3.978 -1.419 -1.327 -0.1660 0.8641 -0.4752 8 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 0.1788 0.5003 0.8472 Bcc 0.0126 6.741 2.406 2.249 0.9698 0.0556 -0.2375 Baa -0.0018 -0.235 -0.084 -0.078 -0.1911 0.8993 -0.3933 9 C(13) Bbb -0.0015 -0.208 -0.074 -0.069 -0.0574 0.3897 0.9191 Bcc 0.0033 0.443 0.158 0.148 0.9799 0.1982 -0.0229 Baa -0.0016 -0.868 -0.310 -0.290 -0.2002 -0.2920 0.9352 10 H(1) Bbb -0.0016 -0.847 -0.302 -0.283 -0.4226 0.8869 0.1864 Bcc 0.0032 1.716 0.612 0.572 0.8839 0.3579 0.3010 Baa -0.0015 -0.196 -0.070 -0.066 -0.0790 -0.1139 0.9903 11 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 0.1078 0.9866 0.1221 Bcc 0.0027 0.359 0.128 0.120 0.9910 -0.1164 0.0656 Baa -0.0011 -0.597 -0.213 -0.199 -0.1454 0.4506 0.8808 12 H(1) Bbb -0.0011 -0.564 -0.201 -0.188 0.2351 0.8805 -0.4117 Bcc 0.0022 1.161 0.414 0.387 0.9610 -0.1472 0.2340 Baa -0.0007 -0.367 -0.131 -0.123 -0.0463 -0.3168 0.9474 13 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 -0.1208 0.9432 0.3095 Bcc 0.0013 0.713 0.254 0.238 0.9916 0.1001 0.0819 Baa -0.0012 -0.623 -0.222 -0.208 -0.0198 0.7440 -0.6679 14 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 0.1550 0.6622 0.7331 Bcc 0.0022 1.166 0.416 0.389 0.9877 -0.0890 -0.1285 Baa -0.0055 -0.740 -0.264 -0.247 -0.5408 -0.1029 0.8348 15 C(13) Bbb -0.0037 -0.490 -0.175 -0.163 0.6756 -0.6443 0.3583 Bcc 0.0092 1.230 0.439 0.410 0.5010 0.7578 0.4180 Baa -0.0048 -2.580 -0.920 -0.860 0.8241 0.1642 -0.5422 16 H(1) Bbb -0.0045 -2.414 -0.861 -0.805 0.5493 -0.4657 0.6939 Bcc 0.0094 4.994 1.782 1.666 0.1385 0.8696 0.4739 Baa -0.0025 -1.325 -0.473 -0.442 -0.5654 0.0538 0.8231 17 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 -0.6160 0.6361 -0.4647 Bcc 0.0047 2.483 0.886 0.828 0.5485 0.7697 0.3265 Baa -0.0043 -2.290 -0.817 -0.764 -0.6713 -0.2952 0.6798 18 H(1) Bbb -0.0041 -2.205 -0.787 -0.735 -0.5647 0.7979 -0.2111 Bcc 0.0084 4.495 1.604 1.499 0.4801 0.5256 0.7023 Baa -0.8701 62.961 22.466 21.002 -0.0718 0.5507 0.8316 19 O(17) Bbb -0.7627 55.187 19.692 18.408 0.8080 0.5209 -0.2752 Bcc 1.6328 -118.148 -42.158 -39.410 -0.5848 0.6522 -0.4824 Baa -1.5282 110.581 39.458 36.886 0.2014 0.6941 0.6912 20 O(17) Bbb -1.4880 107.668 38.419 35.914 0.7853 0.3073 -0.5374 Bcc 3.0162 -218.249 -77.877 -72.800 -0.5854 0.6510 -0.4832 Baa -0.0015 0.106 0.038 0.035 -0.3726 0.8369 0.4010 21 O(17) Bbb -0.0013 0.094 0.033 0.031 0.3085 -0.2958 0.9040 Bcc 0.0028 -0.200 -0.071 -0.067 0.8752 0.4606 -0.1480 Baa -0.0008 -0.429 -0.153 -0.143 0.0204 0.1844 0.9826 22 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.4522 0.8783 -0.1554 Bcc 0.0016 0.855 0.305 0.285 0.8917 0.4411 -0.1013 --------------------------------------------------------------------------------- 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 0.003178162 -0.002332686 0.000218414 2 6 0.000196910 -0.000632189 0.001150682 3 1 0.000758627 0.001785627 0.003163376 4 1 -0.002522540 -0.002212000 0.001273467 5 6 -0.004168935 -0.003447023 0.000501550 6 6 0.000199635 0.000861935 0.000605610 7 1 0.000252074 0.002649061 -0.002405462 8 1 0.000061384 0.001938970 0.002663089 9 6 0.000209842 0.003094689 -0.003897699 10 1 -0.000454525 -0.001760037 -0.002929123 11 6 -0.000478170 0.000351430 0.000224290 12 1 -0.000148273 0.003017799 -0.002849427 13 1 -0.004002275 -0.001116697 -0.000542768 14 1 -0.000559202 0.002073920 0.003227006 15 6 0.000267134 -0.000444340 -0.000826463 16 1 0.003245653 -0.001981448 -0.000941520 17 1 -0.002170679 -0.002822969 -0.000264080 18 1 -0.000301468 0.001363279 -0.003613782 19 8 0.003018550 -0.008660030 -0.015294313 20 8 0.005028197 0.015033139 0.014343951 21 8 0.009916973 -0.001820492 0.006281642 22 1 -0.011527076 -0.004939939 -0.000088439 ------------------------------------------------------------------- Cartesian Forces: Max 0.015294313 RMS 0.004442964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021312678 RMS 0.003383559 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 0.00263 0.00349 0.00362 0.00416 Eigenvalues --- 0.00422 0.01199 0.03117 0.03475 0.04428 Eigenvalues --- 0.04728 0.04856 0.05536 0.05547 0.05575 Eigenvalues --- 0.05680 0.05737 0.05779 0.06251 0.07165 Eigenvalues --- 0.07179 0.08963 0.12665 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16489 0.16519 Eigenvalues --- 0.16962 0.19810 0.22024 0.25000 0.28298 Eigenvalues --- 0.29286 0.29374 0.29756 0.29795 0.31547 Eigenvalues --- 0.33526 0.33891 0.33967 0.34063 0.34121 Eigenvalues --- 0.34133 0.34142 0.34167 0.34234 0.34319 Eigenvalues --- 0.34379 0.34534 0.39960 0.53374 0.61965 RFO step: Lambda=-3.15801767D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03049369 RMS(Int)= 0.00011992 Iteration 2 RMS(Cart)= 0.00018619 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07106 -0.00390 0.00000 -0.01133 -0.01133 2.05973 R2 2.06696 -0.00364 0.00000 -0.01049 -0.01049 2.05647 R3 2.06438 -0.00354 0.00000 -0.01016 -0.01016 2.05422 R4 2.88374 -0.00690 0.00000 -0.02292 -0.02292 2.86082 R5 2.91492 -0.00783 0.00000 -0.02735 -0.02735 2.88757 R6 2.88452 -0.00684 0.00000 -0.02274 -0.02274 2.86177 R7 2.84980 -0.01026 0.00000 -0.03219 -0.03219 2.81761 R8 2.07386 -0.00357 0.00000 -0.01043 -0.01043 2.06343 R9 2.07050 -0.00327 0.00000 -0.00948 -0.00948 2.06101 R10 2.89409 -0.00689 0.00000 -0.02327 -0.02327 2.87082 R11 2.08138 -0.00342 0.00000 -0.01011 -0.01011 2.07127 R12 2.89229 -0.00673 0.00000 -0.02268 -0.02268 2.86961 R13 2.71608 -0.00929 0.00000 -0.02306 -0.02306 2.69302 R14 2.07224 -0.00410 0.00000 -0.01192 -0.01192 2.06032 R15 2.07515 -0.00414 0.00000 -0.01210 -0.01210 2.06305 R16 2.07126 -0.00381 0.00000 -0.01108 -0.01108 2.06019 R17 2.06936 -0.00387 0.00000 -0.01119 -0.01119 2.05818 R18 2.06794 -0.00348 0.00000 -0.01005 -0.01005 2.05789 R19 2.07091 -0.00379 0.00000 -0.01100 -0.01100 2.05992 R20 2.49418 -0.02131 0.00000 -0.03422 -0.03422 2.45996 R21 1.83306 -0.01251 0.00000 -0.02330 -0.02330 1.80976 A1 1.89696 0.00075 0.00000 0.00514 0.00514 1.90209 A2 1.90918 0.00057 0.00000 0.00330 0.00330 1.91247 A3 1.92720 -0.00055 0.00000 -0.00320 -0.00321 1.92399 A4 1.89384 0.00063 0.00000 0.00348 0.00347 1.89730 A5 1.92551 -0.00076 0.00000 -0.00459 -0.00459 1.92092 A6 1.91074 -0.00059 0.00000 -0.00389 -0.00390 1.90683 A7 1.99183 0.00014 0.00000 -0.00262 -0.00265 1.98918 A8 1.96279 0.00019 0.00000 -0.00053 -0.00058 1.96222 A9 1.87534 -0.00014 0.00000 0.00257 0.00256 1.87791 A10 1.98347 -0.00072 0.00000 -0.00706 -0.00708 1.97639 A11 1.85304 0.00005 0.00000 0.00188 0.00190 1.85494 A12 1.77685 0.00057 0.00000 0.00799 0.00799 1.78484 A13 1.87529 0.00061 0.00000 0.00076 0.00074 1.87602 A14 1.89989 0.00071 0.00000 0.00239 0.00239 1.90228 A15 2.03935 -0.00259 0.00000 -0.01322 -0.01324 2.02611 A16 1.86812 -0.00019 0.00000 0.00523 0.00522 1.87334 A17 1.86839 0.00072 0.00000 0.00202 0.00199 1.87038 A18 1.90542 0.00089 0.00000 0.00423 0.00422 1.90964 A19 1.90497 -0.00002 0.00000 -0.00131 -0.00131 1.90366 A20 1.93999 -0.00085 0.00000 -0.00587 -0.00588 1.93411 A21 1.88766 0.00046 0.00000 0.00132 0.00131 1.88897 A22 1.89631 0.00040 0.00000 0.00264 0.00264 1.89894 A23 1.89732 0.00003 0.00000 0.00419 0.00419 1.90151 A24 1.93697 0.00000 0.00000 -0.00079 -0.00080 1.93617 A25 1.93752 -0.00063 0.00000 -0.00390 -0.00391 1.93361 A26 1.93380 -0.00060 0.00000 -0.00319 -0.00320 1.93060 A27 1.93056 -0.00073 0.00000 -0.00492 -0.00493 1.92563 A28 1.87553 0.00074 0.00000 0.00542 0.00542 1.88095 A29 1.89533 0.00061 0.00000 0.00284 0.00283 1.89816 A30 1.88935 0.00070 0.00000 0.00434 0.00433 1.89368 A31 1.92250 -0.00048 0.00000 -0.00207 -0.00207 1.92043 A32 1.91826 -0.00090 0.00000 -0.00632 -0.00634 1.91192 A33 1.94649 -0.00075 0.00000 -0.00469 -0.00470 1.94179 A34 1.88647 0.00071 0.00000 0.00454 0.00453 1.89100 A35 1.89010 0.00083 0.00000 0.00661 0.00661 1.89671 A36 1.89873 0.00067 0.00000 0.00245 0.00242 1.90115 A37 1.98092 -0.00417 0.00000 -0.01645 -0.01645 1.96447 A38 1.89808 -0.00161 0.00000 -0.00987 -0.00987 1.88821 D1 3.09387 0.00027 0.00000 0.00188 0.00188 3.09575 D2 -0.89686 -0.00047 0.00000 -0.01133 -0.01134 -0.90820 D3 1.04435 0.00022 0.00000 -0.00063 -0.00063 1.04372 D4 0.99660 0.00018 0.00000 0.00050 0.00050 0.99710 D5 -2.99413 -0.00055 0.00000 -0.01272 -0.01272 -3.00685 D6 -1.05291 0.00014 0.00000 -0.00201 -0.00201 -1.05493 D7 -1.08637 0.00024 0.00000 0.00146 0.00147 -1.08490 D8 1.20609 -0.00049 0.00000 -0.01175 -0.01175 1.19434 D9 -3.13588 0.00020 0.00000 -0.00105 -0.00105 -3.13693 D10 -2.76115 -0.00022 0.00000 0.01120 0.01122 -2.74993 D11 -0.74383 0.00024 0.00000 0.01897 0.01898 -0.72485 D12 1.42354 0.00009 0.00000 0.01670 0.01671 1.44025 D13 1.23968 0.00007 0.00000 0.02136 0.02135 1.26104 D14 -3.02618 0.00053 0.00000 0.02912 0.02911 -2.99707 D15 -0.85881 0.00037 0.00000 0.02685 0.02684 -0.83197 D16 -0.69885 -0.00028 0.00000 0.01413 0.01413 -0.68472 D17 1.31846 0.00017 0.00000 0.02190 0.02189 1.34036 D18 -2.79735 0.00002 0.00000 0.01963 0.01962 -2.77772 D19 1.03593 0.00011 0.00000 0.00583 0.00583 1.04176 D20 -1.04078 0.00009 0.00000 0.00544 0.00544 -1.03534 D21 3.13516 0.00034 0.00000 0.00969 0.00969 -3.13833 D22 -2.95061 -0.00018 0.00000 -0.00511 -0.00510 -2.95570 D23 1.25586 -0.00021 0.00000 -0.00550 -0.00548 1.25038 D24 -0.85138 0.00004 0.00000 -0.00125 -0.00124 -0.85262 D25 -0.96598 -0.00011 0.00000 -0.00133 -0.00134 -0.96732 D26 -3.04270 -0.00013 0.00000 -0.00172 -0.00172 -3.04442 D27 1.13325 0.00012 0.00000 0.00253 0.00252 1.13576 D28 1.07838 -0.00004 0.00000 0.00892 0.00891 1.08729 D29 -1.05955 -0.00015 0.00000 0.00957 0.00958 -1.04997 D30 -3.13925 0.00038 0.00000 0.01312 0.01312 -3.12613 D31 1.02988 0.00008 0.00000 0.00146 0.00146 1.03134 D32 3.12118 0.00003 0.00000 0.00024 0.00024 3.12143 D33 -1.03154 -0.00020 0.00000 -0.00357 -0.00357 -1.03510 D34 -1.07227 0.00043 0.00000 0.00756 0.00756 -1.06471 D35 1.01903 0.00038 0.00000 0.00634 0.00635 1.02538 D36 -3.13369 0.00015 0.00000 0.00253 0.00254 -3.13115 D37 -3.08874 -0.00018 0.00000 -0.00179 -0.00180 -3.09055 D38 -0.99744 -0.00023 0.00000 -0.00302 -0.00302 -1.00046 D39 1.13302 -0.00046 0.00000 -0.00682 -0.00683 1.12619 D40 -1.05918 0.00018 0.00000 0.00132 0.00132 -1.05785 D41 3.14145 0.00006 0.00000 -0.00085 -0.00084 3.14061 D42 1.04612 0.00005 0.00000 -0.00098 -0.00097 1.04515 D43 1.03727 -0.00011 0.00000 -0.00221 -0.00222 1.03505 D44 -1.04529 -0.00023 0.00000 -0.00438 -0.00438 -1.04967 D45 -3.14062 -0.00024 0.00000 -0.00451 -0.00451 3.13806 D46 3.12244 0.00018 0.00000 0.00413 0.00413 3.12657 D47 1.03989 0.00005 0.00000 0.00196 0.00196 1.04185 D48 -1.05544 0.00004 0.00000 0.00183 0.00183 -1.05361 D49 -3.04834 0.00032 0.00000 0.00180 0.00180 -3.04654 D50 1.16854 0.00007 0.00000 0.00029 0.00029 1.16883 D51 -0.91602 -0.00044 0.00000 -0.00513 -0.00513 -0.92115 Item Value Threshold Converged? Maximum Force 0.021313 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.084867 0.001800 NO RMS Displacement 0.030450 0.001200 NO Predicted change in Energy=-1.600701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.035287 1.670766 -1.039364 2 6 0 -1.145238 1.050995 -1.147593 3 1 0 -1.299728 0.349361 -1.964967 4 1 0 -0.290416 1.679389 -1.384383 5 6 0 -0.871317 0.299051 0.137466 6 6 0 0.325581 -0.647675 0.059729 7 1 0 0.198157 -1.402336 0.838538 8 1 0 0.307155 -1.165045 -0.900213 9 6 0 1.691581 -0.015955 0.266759 10 1 0 1.721182 0.457481 1.254865 11 6 0 2.787695 -1.064328 0.193358 12 1 0 2.652793 -1.820058 0.967551 13 1 0 3.767766 -0.606776 0.341540 14 1 0 2.778419 -1.554487 -0.780400 15 6 0 -0.833044 1.212737 1.344558 16 1 0 -1.787093 1.726602 1.453911 17 1 0 -0.053842 1.961519 1.210136 18 1 0 -0.631546 0.652762 2.257827 19 8 0 -2.060730 -0.553483 0.423146 20 8 0 -2.270836 -1.443941 -0.502870 21 8 0 1.876062 0.984343 -0.731357 22 1 0 2.768764 1.322424 -0.654299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089962 0.000000 3 H 1.773105 1.088236 0.000000 4 H 1.778676 1.087046 1.767700 0.000000 5 C 2.149734 1.513879 2.146227 2.135136 0.000000 6 C 3.486671 2.550768 2.781205 2.807158 1.528037 7 H 4.237776 3.430490 3.629289 3.831072 2.128378 8 H 3.680791 2.661104 2.451366 2.946577 2.146893 9 C 4.294244 3.344595 3.749931 3.086871 2.585419 10 H 4.565808 3.786875 4.416435 3.536271 2.827496 11 C 5.679920 4.662692 4.833622 4.414976 3.905162 12 H 6.179940 5.209781 5.378518 5.142003 4.195118 13 H 6.385101 5.394750 5.649218 4.967313 4.731095 14 H 5.800093 4.724240 4.653935 4.498943 4.195075 15 C 2.708923 2.516832 3.451981 2.821229 1.514385 16 H 2.506219 2.763376 3.717935 3.209079 2.146992 17 H 3.011795 2.753014 3.772607 2.620514 2.140722 18 H 3.725357 3.466894 4.286083 3.799477 2.162991 19 O 2.662117 2.424808 2.664082 3.374447 1.491016 20 O 3.169339 2.812000 2.509325 3.801884 2.325232 21 O 3.983051 3.050565 3.465636 2.367099 2.961852 22 H 4.832031 3.954292 4.383757 3.165285 3.863208 6 7 8 9 10 6 C 0.000000 7 H 1.091922 0.000000 8 H 1.090642 1.758250 0.000000 9 C 1.519174 2.116436 2.144497 0.000000 10 H 2.144160 2.439643 3.045722 1.096070 0.000000 11 C 2.500692 2.690021 2.712769 1.518532 2.140128 12 H 2.759445 2.493266 3.069137 2.160978 2.477425 13 H 3.453943 3.690804 3.718796 2.159908 2.480990 14 H 2.746732 3.049895 2.504629 2.155189 3.050913 15 C 2.540538 2.856229 3.463077 3.007502 2.665057 16 H 3.470494 3.756349 4.276611 4.067802 3.736078 17 H 2.876681 3.393687 3.789366 2.801226 2.326981 18 H 2.727428 2.631771 3.762818 3.131845 2.565033 19 O 2.415662 2.448606 2.780678 3.793841 4.002082 20 O 2.773435 2.810166 2.623300 4.281615 4.758282 21 O 2.386061 3.313030 2.666430 1.425083 2.060739 22 H 3.218737 4.032481 3.508204 1.949341 2.343173 11 12 13 14 15 11 C 0.000000 12 H 1.090276 0.000000 13 H 1.091720 1.762699 0.000000 14 H 1.090205 1.772468 1.770795 0.000000 15 C 4.429451 4.635843 5.048180 5.021518 0.000000 16 H 5.505177 5.703327 6.126865 6.049925 1.089139 17 H 4.273631 4.656721 4.685646 4.934190 1.088991 18 H 4.347601 4.308890 4.961102 5.072537 1.090061 19 O 4.880675 4.910997 5.829310 5.086049 2.340031 20 O 5.120310 5.152254 6.154558 5.058084 3.540929 21 O 2.425535 3.369608 2.694682 2.694867 3.420649 22 H 2.532877 3.538225 2.389877 2.879689 4.120739 16 17 18 19 20 16 H 0.000000 17 H 1.766005 0.000000 18 H 1.770509 1.773201 0.000000 19 O 2.517169 3.312429 2.619856 0.000000 20 O 3.757039 4.409832 3.834695 1.301755 0.000000 21 O 4.329555 2.906681 3.915770 4.381337 4.810980 22 H 5.036243 3.442625 4.526702 5.291874 5.750937 21 22 21 O 0.000000 22 H 0.957682 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 -2.035939 1.677875 -1.030926 2 6 0 -1.148165 1.055696 -1.143921 3 1 0 -1.307435 0.357084 -1.962965 4 1 0 -0.292159 1.682178 -1.381498 5 6 0 -0.872479 0.298921 0.137921 6 6 0 0.321225 -0.651252 0.053425 7 1 0 0.193946 -1.407931 0.830298 8 1 0 0.298134 -1.165579 -0.908050 9 6 0 1.689830 -0.024401 0.258039 10 1 0 1.724049 0.445870 1.247506 11 6 0 2.782449 -1.075923 0.177887 12 1 0 2.647675 -1.833634 0.950164 13 1 0 3.764401 -0.621864 0.324349 14 1 0 2.768548 -1.563024 -0.797349 15 6 0 -0.827525 1.208732 1.347708 16 1 0 -1.779623 1.725200 1.461702 17 1 0 -0.046438 1.955517 1.213113 18 1 0 -0.624852 0.645303 2.258589 19 8 0 -2.063612 -0.550816 0.424764 20 8 0 -2.279429 -1.437741 -0.503328 21 8 0 1.874226 0.978416 -0.737560 22 1 0 2.768213 1.313497 -0.662312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4854854 1.0225902 0.9242852 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 507.4036544930 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 = 507.3886136376 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001219 -0.001725 0.001147 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050343997 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015156 0.000127559 -0.000210080 2 6 -0.000075377 0.000598079 -0.000742128 3 1 0.000012537 0.000217351 -0.000114946 4 1 -0.000280914 0.000046334 -0.000076049 5 6 -0.003393836 -0.001753967 0.002144769 6 6 0.000503576 -0.000348702 0.000534104 7 1 -0.000000747 -0.000194051 -0.000233213 8 1 0.000408128 -0.000107807 0.000161930 9 6 -0.000193255 0.000745787 -0.002312571 10 1 0.000072891 -0.000257400 0.000270233 11 6 0.000786621 -0.000254285 0.000511576 12 1 0.000144306 -0.000021141 -0.000095308 13 1 0.000197501 -0.000252578 -0.000036392 14 1 0.000009199 -0.000004611 0.000005076 15 6 0.000472254 0.001217707 0.000372628 16 1 0.000084484 0.000074453 0.000145302 17 1 -0.000351027 0.000151388 0.000268264 18 1 -0.000030428 0.000133190 0.000138039 19 8 0.001417618 -0.001853743 -0.005167520 20 8 -0.000845483 0.001846029 0.003499824 21 8 0.001433838 -0.000581877 0.001612892 22 1 -0.000356729 0.000472285 -0.000676430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167520 RMS 0.001134168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468800 RMS 0.000768226 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= -1.51D-03 DEPred=-1.60D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5246D-01 Trust test= 9.44D-01 RLast= 1.17D-01 DXMaxT set to 3.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00263 0.00349 0.00362 0.00416 Eigenvalues --- 0.00422 0.01199 0.03189 0.03520 0.04472 Eigenvalues --- 0.04776 0.04886 0.05582 0.05596 0.05612 Eigenvalues --- 0.05717 0.05783 0.05823 0.06226 0.07115 Eigenvalues --- 0.07132 0.08830 0.12572 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16213 0.16408 0.16506 Eigenvalues --- 0.16884 0.19788 0.22185 0.24882 0.28485 Eigenvalues --- 0.29313 0.29545 0.29774 0.30467 0.32802 Eigenvalues --- 0.33587 0.33918 0.33992 0.34079 0.34125 Eigenvalues --- 0.34138 0.34158 0.34216 0.34297 0.34361 Eigenvalues --- 0.34511 0.36390 0.39705 0.52613 0.58049 RFO step: Lambda=-2.48733823D-04 EMin= 2.29979207D-03 Quartic linear search produced a step of -0.05315. Iteration 1 RMS(Cart)= 0.02443257 RMS(Int)= 0.00020078 Iteration 2 RMS(Cart)= 0.00028382 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 0.00006 0.00060 -0.00127 -0.00067 2.05906 R2 2.05647 -0.00005 0.00056 -0.00149 -0.00093 2.05554 R3 2.05422 -0.00018 0.00054 -0.00178 -0.00124 2.05297 R4 2.86082 0.00153 0.00122 0.00191 0.00313 2.86395 R5 2.88757 0.00287 0.00145 0.00607 0.00753 2.89510 R6 2.86177 0.00169 0.00121 0.00247 0.00368 2.86545 R7 2.81761 -0.00077 0.00171 -0.00642 -0.00471 2.81290 R8 2.06343 -0.00003 0.00055 -0.00142 -0.00086 2.06257 R9 2.06101 -0.00010 0.00050 -0.00148 -0.00098 2.06004 R10 2.87082 0.00172 0.00124 0.00258 0.00382 2.87464 R11 2.07127 0.00013 0.00054 -0.00091 -0.00037 2.07090 R12 2.86961 0.00117 0.00121 0.00087 0.00207 2.87168 R13 2.69302 -0.00059 0.00123 -0.00434 -0.00311 2.68991 R14 2.06032 -0.00007 0.00063 -0.00172 -0.00108 2.05924 R15 2.06305 0.00007 0.00064 -0.00136 -0.00071 2.06234 R16 2.06019 0.00000 0.00059 -0.00142 -0.00083 2.05936 R17 2.05818 -0.00002 0.00059 -0.00149 -0.00090 2.05728 R18 2.05789 -0.00018 0.00053 -0.00178 -0.00124 2.05665 R19 2.05992 0.00004 0.00058 -0.00129 -0.00071 2.05921 R20 2.45996 -0.00362 0.00182 -0.00986 -0.00804 2.45192 R21 1.80976 -0.00022 0.00124 -0.00335 -0.00211 1.80765 A1 1.90209 -0.00023 -0.00027 -0.00046 -0.00074 1.90135 A2 1.91247 -0.00026 -0.00018 -0.00152 -0.00169 1.91078 A3 1.92399 0.00024 0.00017 0.00090 0.00107 1.92507 A4 1.89730 -0.00021 -0.00018 -0.00061 -0.00080 1.89651 A5 1.92092 0.00026 0.00024 0.00115 0.00140 1.92232 A6 1.90683 0.00019 0.00021 0.00050 0.00071 1.90754 A7 1.98918 0.00003 0.00014 -0.00107 -0.00093 1.98825 A8 1.96222 -0.00043 0.00003 -0.00470 -0.00466 1.95755 A9 1.87791 -0.00009 -0.00014 -0.00080 -0.00093 1.87697 A10 1.97639 0.00026 0.00038 0.00066 0.00103 1.97742 A11 1.85494 0.00016 -0.00010 0.00424 0.00414 1.85908 A12 1.78484 0.00009 -0.00042 0.00266 0.00223 1.78707 A13 1.87602 -0.00055 -0.00004 -0.00083 -0.00087 1.87515 A14 1.90228 -0.00039 -0.00013 0.00030 0.00018 1.90247 A15 2.02611 0.00213 0.00070 0.00873 0.00943 2.03554 A16 1.87334 0.00019 -0.00028 -0.00311 -0.00340 1.86994 A17 1.87038 -0.00056 -0.00011 -0.00155 -0.00167 1.86872 A18 1.90964 -0.00093 -0.00022 -0.00435 -0.00459 1.90505 A19 1.90366 -0.00028 0.00007 -0.00359 -0.00353 1.90014 A20 1.93411 0.00010 0.00031 0.00089 0.00119 1.93530 A21 1.88897 0.00068 -0.00007 0.00703 0.00695 1.89592 A22 1.89894 -0.00012 -0.00014 -0.00442 -0.00456 1.89438 A23 1.90151 -0.00003 -0.00022 -0.00007 -0.00029 1.90122 A24 1.93617 -0.00035 0.00004 0.00011 0.00014 1.93631 A25 1.93361 0.00016 0.00021 0.00043 0.00064 1.93425 A26 1.93060 0.00043 0.00017 0.00237 0.00254 1.93315 A27 1.92563 -0.00011 0.00026 -0.00152 -0.00126 1.92437 A28 1.88095 -0.00025 -0.00029 -0.00029 -0.00058 1.88037 A29 1.89816 -0.00008 -0.00015 -0.00054 -0.00069 1.89747 A30 1.89368 -0.00017 -0.00023 -0.00048 -0.00071 1.89298 A31 1.92043 0.00010 0.00011 -0.00013 -0.00002 1.92041 A32 1.91192 0.00048 0.00034 0.00227 0.00261 1.91452 A33 1.94179 0.00017 0.00025 0.00058 0.00083 1.94262 A34 1.89100 -0.00034 -0.00024 -0.00186 -0.00210 1.88890 A35 1.89671 -0.00020 -0.00035 -0.00076 -0.00111 1.89560 A36 1.90115 -0.00023 -0.00013 -0.00019 -0.00033 1.90082 A37 1.96447 0.00447 0.00087 0.01479 0.01566 1.98013 A38 1.88821 0.00158 0.00052 0.00804 0.00857 1.89677 D1 3.09575 0.00005 -0.00010 -0.00344 -0.00355 3.09220 D2 -0.90820 0.00006 0.00060 -0.00789 -0.00729 -0.91549 D3 1.04372 -0.00010 0.00003 -0.00756 -0.00752 1.03620 D4 0.99710 0.00002 -0.00003 -0.00418 -0.00421 0.99289 D5 -3.00685 0.00002 0.00068 -0.00863 -0.00796 -3.01480 D6 -1.05493 -0.00013 0.00011 -0.00830 -0.00819 -1.06312 D7 -1.08490 0.00000 -0.00008 -0.00444 -0.00452 -1.08942 D8 1.19434 0.00000 0.00062 -0.00889 -0.00826 1.18607 D9 -3.13693 -0.00016 0.00006 -0.00855 -0.00849 3.13776 D10 -2.74993 0.00012 -0.00060 0.02995 0.02935 -2.72058 D11 -0.72485 -0.00015 -0.00101 0.02600 0.02498 -0.69987 D12 1.44025 -0.00013 -0.00089 0.02693 0.02604 1.46629 D13 1.26104 0.00045 -0.00113 0.03709 0.03596 1.29700 D14 -2.99707 0.00018 -0.00155 0.03314 0.03159 -2.96548 D15 -0.83197 0.00021 -0.00143 0.03407 0.03265 -0.79932 D16 -0.68472 0.00012 -0.00075 0.03116 0.03041 -0.65431 D17 1.34036 -0.00015 -0.00116 0.02721 0.02604 1.36640 D18 -2.77772 -0.00012 -0.00104 0.02814 0.02710 -2.75063 D19 1.04176 0.00000 -0.00031 0.00958 0.00926 1.05103 D20 -1.03534 0.00006 -0.00029 0.01054 0.01025 -1.02509 D21 -3.13833 -0.00007 -0.00051 0.00891 0.00840 -3.12994 D22 -2.95570 -0.00011 0.00027 0.00431 0.00458 -2.95113 D23 1.25038 -0.00005 0.00029 0.00528 0.00557 1.25595 D24 -0.85262 -0.00018 0.00007 0.00365 0.00371 -0.84891 D25 -0.96732 0.00024 0.00007 0.01106 0.01113 -0.95619 D26 -3.04442 0.00030 0.00009 0.01203 0.01212 -3.03230 D27 1.13576 0.00017 -0.00013 0.01040 0.01027 1.14603 D28 1.08729 0.00021 -0.00047 0.01328 0.01280 1.10010 D29 -1.04997 0.00013 -0.00051 0.01260 0.01209 -1.03788 D30 -3.12613 -0.00027 -0.00070 0.00891 0.00821 -3.11793 D31 1.03134 0.00015 -0.00008 0.00893 0.00885 1.04020 D32 3.12143 -0.00011 -0.00001 0.00174 0.00173 3.12316 D33 -1.03510 -0.00005 0.00019 0.00702 0.00722 -1.02788 D34 -1.06471 -0.00009 -0.00040 0.00555 0.00515 -1.05955 D35 1.02538 -0.00035 -0.00034 -0.00163 -0.00197 1.02340 D36 -3.13115 -0.00029 -0.00013 0.00364 0.00352 -3.12764 D37 -3.09055 0.00047 0.00010 0.01231 0.01240 -3.07815 D38 -1.00046 0.00021 0.00016 0.00512 0.00527 -0.99519 D39 1.12619 0.00027 0.00036 0.01040 0.01076 1.13695 D40 -1.05785 0.00039 -0.00007 0.00495 0.00488 -1.05297 D41 3.14061 0.00032 0.00004 0.00350 0.00354 -3.13904 D42 1.04515 0.00032 0.00005 0.00355 0.00360 1.04875 D43 1.03505 0.00003 0.00012 -0.00173 -0.00162 1.03344 D44 -1.04967 -0.00004 0.00023 -0.00319 -0.00296 -1.05263 D45 3.13806 -0.00003 0.00024 -0.00313 -0.00289 3.13517 D46 3.12657 -0.00030 -0.00022 -0.00456 -0.00478 3.12179 D47 1.04185 -0.00037 -0.00010 -0.00602 -0.00612 1.03573 D48 -1.05361 -0.00036 -0.00010 -0.00596 -0.00605 -1.05966 D49 -3.04654 -0.00011 -0.00010 -0.00263 -0.00272 -3.04926 D50 1.16883 -0.00014 -0.00002 -0.00229 -0.00230 1.16653 D51 -0.92115 0.00024 0.00027 0.00314 0.00342 -0.91773 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.091588 0.001800 NO RMS Displacement 0.024436 0.001200 NO Predicted change in Energy=-1.274219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.058114 1.657469 -1.044698 2 6 0 -1.164028 1.044420 -1.154377 3 1 0 -1.317121 0.339268 -1.968323 4 1 0 -0.317185 1.679373 -1.399183 5 6 0 -0.875794 0.299879 0.133810 6 6 0 0.328790 -0.643016 0.050072 7 1 0 0.196231 -1.411627 0.813589 8 1 0 0.319366 -1.145917 -0.917074 9 6 0 1.698511 -0.020960 0.275773 10 1 0 1.723984 0.426889 1.275632 11 6 0 2.792001 -1.072666 0.189393 12 1 0 2.648058 -1.844173 0.945374 13 1 0 3.773444 -0.624727 0.354152 14 1 0 2.787524 -1.541746 -0.794238 15 6 0 -0.829106 1.227506 1.332389 16 1 0 -1.786215 1.732664 1.450475 17 1 0 -0.061369 1.983914 1.181070 18 1 0 -0.609574 0.679867 2.248531 19 8 0 -2.059356 -0.551262 0.434543 20 8 0 -2.282991 -1.460691 -0.463475 21 8 0 1.898681 1.001926 -0.693664 22 1 0 2.790342 1.336954 -0.605833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089610 0.000000 3 H 1.771951 1.087744 0.000000 4 H 1.776787 1.086387 1.766260 0.000000 5 C 2.151700 1.515535 2.148322 2.136614 0.000000 6 C 3.491141 2.554729 2.783491 2.812670 1.532020 7 H 4.237294 3.428609 3.618688 3.835915 2.130866 8 H 3.677999 2.656002 2.447241 2.935966 2.150138 9 C 4.321226 3.372608 3.776210 3.124043 2.598102 10 H 4.604620 3.824513 4.447386 3.590227 2.842312 11 C 5.700897 4.683794 4.851203 4.445709 3.916591 12 H 6.194348 5.223497 5.383278 5.167688 4.203942 13 H 6.416562 5.425895 5.677766 5.011618 4.745405 14 H 5.811877 4.736319 4.665275 4.514509 4.203898 15 C 2.710327 2.515889 3.452800 2.815623 1.516332 16 H 2.511070 2.765149 3.721530 3.206469 2.148336 17 H 3.007923 2.748239 3.768348 2.610727 2.143832 18 H 3.728180 3.467001 4.289346 3.793458 2.165019 19 O 2.658317 2.423320 2.667906 3.372454 1.488522 20 O 3.179829 2.829312 2.537188 3.820987 2.331643 21 O 4.026064 3.097458 3.522109 2.422139 2.979143 22 H 4.878818 4.002939 4.441060 3.225428 3.881128 6 7 8 9 10 6 C 0.000000 7 H 1.091464 0.000000 8 H 1.090124 1.755266 0.000000 9 C 1.521193 2.116612 2.142534 0.000000 10 H 2.143189 2.434678 3.042143 1.095872 0.000000 11 C 2.504279 2.691196 2.709900 1.519627 2.137578 12 H 2.761041 2.493174 3.062528 2.161970 2.474006 13 H 3.458098 3.691442 3.717299 2.162412 2.480989 14 H 2.750626 3.052349 2.502713 2.154916 3.048115 15 C 2.546353 2.878454 3.465864 3.010639 2.676281 16 H 3.475375 3.771245 4.280770 4.074118 3.749283 17 H 2.886545 3.425070 3.787217 2.817137 2.370813 18 H 2.731990 2.661340 3.770606 3.116117 2.540871 19 O 2.420636 2.443681 2.799786 3.798419 3.997233 20 O 2.784551 2.789237 2.660281 4.297868 4.758498 21 O 2.392391 3.315929 2.675328 1.423437 2.058960 22 H 3.226411 4.037186 3.516710 1.952756 2.346327 11 12 13 14 15 11 C 0.000000 12 H 1.089702 0.000000 13 H 1.091341 1.761558 0.000000 14 H 1.089764 1.771204 1.769678 0.000000 15 C 4.439554 4.655713 5.056796 5.027058 0.000000 16 H 5.515457 5.719412 6.137510 6.056367 1.088663 17 H 4.297420 4.695828 4.711114 4.944523 1.088333 18 H 4.345357 4.322171 4.949898 5.072897 1.089687 19 O 4.885450 4.908392 5.833817 5.097372 2.341721 20 O 5.131504 5.142680 6.168286 5.081938 3.544759 21 O 2.425230 3.368723 2.694190 2.696372 3.405378 22 H 2.537450 3.542042 2.395048 2.884860 4.107199 16 17 18 19 20 16 H 0.000000 17 H 1.763746 0.000000 18 H 1.769113 1.772157 0.000000 19 O 2.514566 3.313060 2.628325 0.000000 20 O 3.755996 4.416496 3.838917 1.297502 0.000000 21 O 4.325479 2.884567 3.879636 4.399011 4.858379 22 H 5.032879 3.426928 4.487604 5.307289 5.795325 21 22 21 O 0.000000 22 H 0.956566 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 -2.056985 1.670808 -1.037799 2 6 0 -1.166495 1.053775 -1.154193 3 1 0 -1.326375 0.353713 -1.971222 4 1 0 -0.317358 1.685665 -1.398979 5 6 0 -0.877085 0.300994 0.128932 6 6 0 0.322301 -0.647602 0.035531 7 1 0 0.188763 -1.419536 0.795518 8 1 0 0.306531 -1.145348 -0.934196 9 6 0 1.696069 -0.033765 0.259127 10 1 0 1.727732 0.408675 1.261215 11 6 0 2.783793 -1.090587 0.162950 12 1 0 2.638827 -1.865318 0.915430 13 1 0 3.768160 -0.648554 0.326212 14 1 0 2.773080 -1.554451 -0.823104 15 6 0 -0.820968 1.222044 1.332169 16 1 0 -1.775002 1.731468 1.456650 17 1 0 -0.049947 1.975298 1.181815 18 1 0 -0.600694 0.668471 2.244558 19 8 0 -2.063829 -0.545648 0.429827 20 8 0 -2.295626 -1.449178 -0.472068 21 8 0 1.897723 0.993174 -0.705706 22 1 0 2.791430 1.323165 -0.619610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4829031 1.0181701 0.9150485 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 506.5752554334 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 = 506.5602227839 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000309 -0.000821 0.000809 Ang= 0.14 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) = -462.050437453 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000153017 0.000228268 -0.000026993 2 6 0.000267862 -0.000239397 -0.000180503 3 1 -0.000125182 -0.000221056 -0.000337006 4 1 0.000513688 0.000319982 -0.000118347 5 6 -0.000886966 -0.000918927 0.000816243 6 6 0.000304221 0.000185866 -0.000347174 7 1 0.000052384 -0.000166926 0.000119619 8 1 -0.000011690 -0.000297440 -0.000300616 9 6 0.000132518 0.000974541 -0.000367340 10 1 -0.000090382 0.000143307 0.000484456 11 6 -0.000080657 -0.000323742 0.000036521 12 1 0.000013851 -0.000256517 0.000183538 13 1 0.000183720 0.000143400 0.000027128 14 1 0.000088752 -0.000213559 -0.000316943 15 6 0.000043787 0.000062249 0.000099471 16 1 -0.000336533 0.000071024 0.000081784 17 1 0.000289269 0.000010018 -0.000121634 18 1 -0.000041192 -0.000067520 0.000312645 19 8 0.000340354 0.000475609 -0.000070735 20 8 0.000326748 0.000364949 -0.000006375 21 8 -0.001457776 -0.000590954 0.000004060 22 1 0.000626241 0.000316826 0.000028199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457776 RMS 0.000374371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491626 RMS 0.000338336 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= -9.35D-05 DEPred=-1.27D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.9276D-01 3.1246D-01 Trust test= 7.33D-01 RLast= 1.04D-01 DXMaxT set to 3.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00260 0.00284 0.00343 0.00362 0.00418 Eigenvalues --- 0.00435 0.01198 0.03098 0.03344 0.04529 Eigenvalues --- 0.04772 0.04919 0.05578 0.05583 0.05604 Eigenvalues --- 0.05700 0.05773 0.05813 0.06173 0.06984 Eigenvalues --- 0.07208 0.08896 0.12606 0.15460 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16056 0.16459 0.16673 Eigenvalues --- 0.17345 0.19873 0.22478 0.26339 0.27816 Eigenvalues --- 0.29260 0.29494 0.29755 0.30058 0.33559 Eigenvalues --- 0.33894 0.33968 0.34072 0.34115 0.34134 Eigenvalues --- 0.34142 0.34212 0.34287 0.34329 0.34438 Eigenvalues --- 0.35454 0.37427 0.39926 0.53007 0.55684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63449610D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77441 0.22559 Iteration 1 RMS(Cart)= 0.02481582 RMS(Int)= 0.00017186 Iteration 2 RMS(Cart)= 0.00032056 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00025 0.00015 -0.00002 0.00013 2.05920 R2 2.05554 0.00041 0.00021 0.00021 0.00042 2.05596 R3 2.05297 0.00061 0.00028 0.00049 0.00077 2.05374 R4 2.86395 0.00051 -0.00071 0.00252 0.00182 2.86576 R5 2.89510 -0.00011 -0.00170 0.00318 0.00148 2.89658 R6 2.86545 0.00034 -0.00083 0.00239 0.00155 2.86701 R7 2.81290 -0.00103 0.00106 -0.00562 -0.00456 2.80834 R8 2.06257 0.00020 0.00020 -0.00023 -0.00003 2.06253 R9 2.06004 0.00040 0.00022 0.00019 0.00041 2.06045 R10 2.87464 -0.00043 -0.00086 0.00045 -0.00041 2.87423 R11 2.07090 0.00050 0.00008 0.00073 0.00082 2.07172 R12 2.87168 0.00060 -0.00047 0.00222 0.00175 2.87343 R13 2.68991 -0.00034 0.00070 -0.00275 -0.00205 2.68785 R14 2.05924 0.00031 0.00024 -0.00013 0.00012 2.05936 R15 2.06234 0.00023 0.00016 -0.00011 0.00005 2.06239 R16 2.05936 0.00038 0.00019 0.00018 0.00037 2.05972 R17 2.05728 0.00034 0.00020 0.00005 0.00025 2.05753 R18 2.05665 0.00023 0.00028 -0.00035 -0.00007 2.05658 R19 2.05921 0.00029 0.00016 0.00005 0.00021 2.05942 R20 2.45192 -0.00031 0.00181 -0.00534 -0.00353 2.44839 R21 1.80765 0.00070 0.00048 -0.00059 -0.00012 1.80753 A1 1.90135 -0.00007 0.00017 -0.00040 -0.00024 1.90112 A2 1.91078 -0.00003 0.00038 -0.00116 -0.00078 1.91000 A3 1.92507 0.00012 -0.00024 0.00110 0.00085 1.92592 A4 1.89651 0.00000 0.00018 -0.00042 -0.00024 1.89627 A5 1.92232 0.00009 -0.00032 0.00119 0.00087 1.92319 A6 1.90754 -0.00011 -0.00016 -0.00033 -0.00049 1.90705 A7 1.98825 -0.00077 0.00021 -0.00559 -0.00538 1.98287 A8 1.95755 0.00034 0.00105 -0.00211 -0.00106 1.95649 A9 1.87697 0.00014 0.00021 0.00082 0.00103 1.87801 A10 1.97742 0.00021 -0.00023 0.00068 0.00043 1.97785 A11 1.85908 0.00036 -0.00093 0.00520 0.00426 1.86334 A12 1.78707 -0.00021 -0.00050 0.00251 0.00200 1.78907 A13 1.87515 0.00052 0.00020 0.00305 0.00325 1.87840 A14 1.90247 0.00044 -0.00004 -0.00006 -0.00012 1.90235 A15 2.03554 -0.00149 -0.00213 -0.00077 -0.00290 2.03264 A16 1.86994 -0.00025 0.00077 -0.00128 -0.00051 1.86943 A17 1.86872 0.00051 0.00038 0.00247 0.00285 1.87157 A18 1.90505 0.00034 0.00104 -0.00332 -0.00228 1.90277 A19 1.90014 0.00013 0.00080 -0.00159 -0.00080 1.89934 A20 1.93530 0.00014 -0.00027 0.00040 0.00014 1.93543 A21 1.89592 -0.00086 -0.00157 -0.00143 -0.00300 1.89293 A22 1.89438 -0.00010 0.00103 -0.00078 0.00025 1.89463 A23 1.90122 0.00012 0.00006 0.00112 0.00118 1.90240 A24 1.93631 0.00058 -0.00003 0.00224 0.00221 1.93852 A25 1.93425 0.00010 -0.00014 0.00082 0.00067 1.93492 A26 1.93315 -0.00013 -0.00057 0.00056 -0.00001 1.93313 A27 1.92437 0.00015 0.00028 0.00000 0.00029 1.92465 A28 1.88037 0.00000 0.00013 -0.00032 -0.00018 1.88019 A29 1.89747 -0.00009 0.00016 -0.00052 -0.00036 1.89711 A30 1.89298 -0.00003 0.00016 -0.00060 -0.00044 1.89254 A31 1.92041 -0.00001 0.00000 -0.00005 -0.00005 1.92036 A32 1.91452 -0.00025 -0.00059 0.00014 -0.00045 1.91408 A33 1.94262 0.00018 -0.00019 0.00109 0.00090 1.94352 A34 1.88890 0.00017 0.00047 -0.00002 0.00046 1.88936 A35 1.89560 -0.00010 0.00025 -0.00108 -0.00083 1.89477 A36 1.90082 0.00002 0.00007 -0.00012 -0.00005 1.90077 A37 1.98013 -0.00093 -0.00353 0.00522 0.00168 1.98181 A38 1.89677 0.00014 -0.00193 0.00505 0.00312 1.89989 D1 3.09220 0.00012 0.00080 0.00693 0.00773 3.09994 D2 -0.91549 0.00004 0.00164 0.00084 0.00249 -0.91300 D3 1.03620 0.00003 0.00170 0.00323 0.00493 1.04113 D4 0.99289 0.00007 0.00095 0.00597 0.00692 0.99981 D5 -3.01480 -0.00001 0.00179 -0.00012 0.00168 -3.01313 D6 -1.06312 -0.00001 0.00185 0.00227 0.00411 -1.05900 D7 -1.08942 0.00009 0.00102 0.00597 0.00699 -1.08243 D8 1.18607 0.00000 0.00186 -0.00012 0.00175 1.18782 D9 3.13776 0.00000 0.00192 0.00227 0.00418 -3.14124 D10 -2.72058 -0.00017 -0.00662 -0.02976 -0.03637 -2.75695 D11 -0.69987 0.00004 -0.00564 -0.02967 -0.03530 -0.73517 D12 1.46629 -0.00026 -0.00587 -0.03478 -0.04065 1.42564 D13 1.29700 -0.00014 -0.00811 -0.02216 -0.03028 1.26672 D14 -2.96548 0.00006 -0.00713 -0.02207 -0.02920 -2.99468 D15 -0.79932 -0.00023 -0.00737 -0.02718 -0.03455 -0.83387 D16 -0.65431 -0.00021 -0.00686 -0.02852 -0.03538 -0.68969 D17 1.36640 0.00000 -0.00587 -0.02843 -0.03430 1.33210 D18 -2.75063 -0.00029 -0.00611 -0.03354 -0.03966 -2.79028 D19 1.05103 0.00025 -0.00209 0.00332 0.00123 1.05226 D20 -1.02509 0.00021 -0.00231 0.00328 0.00097 -1.02411 D21 -3.12994 0.00023 -0.00189 0.00264 0.00075 -3.12919 D22 -2.95113 -0.00033 -0.00103 -0.00593 -0.00696 -2.95809 D23 1.25595 -0.00038 -0.00126 -0.00596 -0.00722 1.24873 D24 -0.84891 -0.00036 -0.00084 -0.00660 -0.00744 -0.85635 D25 -0.95619 0.00006 -0.00251 0.00190 -0.00062 -0.95680 D26 -3.03230 0.00002 -0.00273 0.00186 -0.00087 -3.03318 D27 1.14603 0.00004 -0.00232 0.00122 -0.00110 1.14493 D28 1.10010 -0.00036 -0.00289 -0.00450 -0.00738 1.09271 D29 -1.03788 0.00028 -0.00273 -0.00125 -0.00398 -1.04186 D30 -3.11793 -0.00002 -0.00185 -0.00534 -0.00719 -3.12512 D31 1.04020 0.00006 -0.00200 0.01671 0.01471 1.05490 D32 3.12316 0.00010 -0.00039 0.01498 0.01459 3.13775 D33 -1.02788 0.00033 -0.00163 0.01708 0.01545 -1.01243 D34 -1.05955 -0.00004 -0.00116 0.01138 0.01022 -1.04933 D35 1.02340 0.00000 0.00044 0.00966 0.01011 1.03351 D36 -3.12764 0.00023 -0.00079 0.01176 0.01097 -3.11667 D37 -3.07815 -0.00019 -0.00280 0.01325 0.01046 -3.06769 D38 -0.99519 -0.00015 -0.00119 0.01153 0.01034 -0.98485 D39 1.13695 0.00008 -0.00243 0.01363 0.01120 1.14816 D40 -1.05297 -0.00028 -0.00110 0.00059 -0.00052 -1.05349 D41 -3.13904 -0.00026 -0.00080 0.00009 -0.00071 -3.13975 D42 1.04875 -0.00024 -0.00081 0.00047 -0.00034 1.04841 D43 1.03344 -0.00010 0.00036 -0.00162 -0.00126 1.03218 D44 -1.05263 -0.00008 0.00067 -0.00212 -0.00146 -1.05408 D45 3.13517 -0.00006 0.00065 -0.00174 -0.00108 3.13408 D46 3.12179 0.00033 0.00108 0.00062 0.00169 3.12349 D47 1.03573 0.00035 0.00138 0.00012 0.00150 1.03723 D48 -1.05966 0.00037 0.00137 0.00050 0.00187 -1.05780 D49 -3.04926 -0.00010 0.00061 -0.00253 -0.00192 -3.05118 D50 1.16653 0.00017 0.00052 -0.00044 0.00008 1.16661 D51 -0.91773 -0.00013 -0.00077 -0.00155 -0.00233 -0.92006 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.077073 0.001800 NO RMS Displacement 0.024827 0.001200 NO Predicted change in Energy=-4.641921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.026287 1.669652 -1.053251 2 6 0 -1.137102 1.047127 -1.149237 3 1 0 -1.283603 0.346522 -1.968604 4 1 0 -0.279446 1.674379 -1.377495 5 6 0 -0.877755 0.295473 0.142086 6 6 0 0.326455 -0.650192 0.070735 7 1 0 0.201320 -1.403982 0.850091 8 1 0 0.311293 -1.172574 -0.886203 9 6 0 1.696169 -0.019542 0.269571 10 1 0 1.733102 0.439729 1.264352 11 6 0 2.793989 -1.067763 0.179533 12 1 0 2.665431 -1.831260 0.946431 13 1 0 3.775609 -0.613294 0.324343 14 1 0 2.777719 -1.548680 -0.798457 15 6 0 -0.844647 1.220505 1.344159 16 1 0 -1.800033 1.732472 1.447142 17 1 0 -0.068663 1.971194 1.207416 18 1 0 -0.645262 0.669896 2.263253 19 8 0 -2.069558 -0.548309 0.418065 20 8 0 -2.288713 -1.447155 -0.488970 21 8 0 1.873230 0.992152 -0.714406 22 1 0 2.762830 1.336994 -0.646618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089679 0.000000 3 H 1.772039 1.087967 0.000000 4 H 1.776685 1.086794 1.766620 0.000000 5 C 2.153213 1.516496 2.149961 2.137400 0.000000 6 C 3.490045 2.551709 2.782917 2.805016 1.532806 7 H 4.246430 3.434621 3.635149 3.830089 2.133968 8 H 3.683807 2.663477 2.454168 2.948810 2.150901 9 C 4.296500 3.343385 3.744659 3.079813 2.596261 10 H 4.584430 3.799002 4.422805 3.543171 2.845498 11 C 5.678756 4.657454 4.820940 4.403372 3.916825 12 H 6.186060 5.209242 5.369827 5.134436 4.210004 13 H 6.385265 5.391027 5.636886 4.957133 4.744773 14 H 5.788010 4.710317 4.631995 4.479917 4.200954 15 C 2.710273 2.516469 3.454118 2.816532 1.517155 16 H 2.511395 2.765929 3.722214 3.208448 2.149124 17 H 3.005634 2.747595 3.768653 2.610420 2.144201 18 H 3.729067 3.468329 4.291931 3.794451 2.166471 19 O 2.661953 2.423082 2.667328 3.371777 1.486112 20 O 3.178328 2.825527 2.533148 3.817146 2.329332 21 O 3.972412 3.042072 3.457665 2.353537 2.964263 22 H 4.817848 3.942857 4.370618 3.146975 3.867903 6 7 8 9 10 6 C 0.000000 7 H 1.091446 0.000000 8 H 1.090341 1.755096 0.000000 9 C 1.520977 2.118549 2.140835 0.000000 10 H 2.142733 2.432537 3.040715 1.096304 0.000000 11 C 2.504981 2.699005 2.703805 1.520554 2.138889 12 H 2.762712 2.502737 3.055222 2.163315 2.475420 13 H 3.458662 3.698262 3.712101 2.163241 2.482803 14 H 2.751631 3.062104 2.496480 2.156084 3.049619 15 C 2.548057 2.868114 3.469516 3.024599 2.694581 16 H 3.477576 3.768186 4.282697 4.084074 3.766648 17 H 2.884411 3.404759 3.796167 2.820854 2.365371 18 H 2.737518 2.648527 3.772105 3.151570 2.589864 19 O 2.423199 2.464895 2.785548 3.805568 4.019035 20 O 2.790613 2.827581 2.644470 4.300319 4.775925 21 O 2.388776 3.314270 2.674920 1.422352 2.059196 22 H 3.224814 4.039111 3.516442 1.953806 2.348878 11 12 13 14 15 11 C 0.000000 12 H 1.089764 0.000000 13 H 1.091370 1.761513 0.000000 14 H 1.089959 1.771184 1.769579 0.000000 15 C 4.453336 4.668201 5.074407 5.037929 0.000000 16 H 5.527494 5.735091 6.152323 6.063373 1.088797 17 H 4.299603 4.690633 4.715700 4.951255 1.088294 18 H 4.380616 4.353216 4.995002 5.100289 1.089798 19 O 4.897022 4.934091 5.846279 5.096741 2.342383 20 O 5.140496 5.172181 6.175176 5.076891 3.544305 21 O 2.426968 3.370106 2.697314 2.698331 3.417117 22 H 2.542903 3.547552 2.402522 2.889705 4.121972 16 17 18 19 20 16 H 0.000000 17 H 1.764115 0.000000 18 H 1.768785 1.772184 0.000000 19 O 2.516665 3.312786 2.630088 0.000000 20 O 3.754646 4.414913 3.841558 1.295634 0.000000 21 O 4.325879 2.902218 3.913196 4.381904 4.829369 22 H 5.035867 3.443400 4.530724 5.295271 5.770132 21 22 21 O 0.000000 22 H 0.956504 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 -2.021945 1.670994 -1.060700 2 6 0 -1.134903 1.045355 -1.156266 3 1 0 -1.284662 0.343286 -1.973788 4 1 0 -0.275489 1.669272 -1.387038 5 6 0 -0.876448 0.295932 0.136532 6 6 0 0.324597 -0.653809 0.065994 7 1 0 0.197951 -1.405335 0.847291 8 1 0 0.306591 -1.178411 -0.889680 9 6 0 1.696590 -0.027145 0.261695 10 1 0 1.736208 0.434366 1.255336 11 6 0 2.790892 -1.079140 0.172843 12 1 0 2.660775 -1.840391 0.941707 13 1 0 3.774155 -0.627522 0.315400 14 1 0 2.771886 -1.562323 -0.803980 15 6 0 -0.838893 1.223704 1.336360 16 1 0 -1.792487 1.739017 1.439265 17 1 0 -0.060640 1.971539 1.196906 18 1 0 -0.640194 0.674634 2.256523 19 8 0 -2.070653 -0.543314 0.415939 20 8 0 -2.293815 -1.443595 -0.488693 21 8 0 1.875755 0.981628 -0.724896 22 1 0 2.766551 1.323737 -0.658990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4853493 1.0186452 0.9188723 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 506.9074085312 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 = 506.8923733078 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002517 0.001785 -0.000548 Ang= 0.36 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) = -462.050434230 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000310205 0.000046397 0.000073833 2 6 0.000032730 0.000300382 -0.000245507 3 1 -0.000057526 -0.000174073 -0.000144046 4 1 -0.000158082 -0.000037690 -0.000049003 5 6 0.000146371 -0.000053727 -0.000377161 6 6 -0.000427777 0.000021025 -0.000305308 7 1 -0.000025702 -0.000155728 0.000281025 8 1 -0.000344246 -0.000116217 -0.000284294 9 6 0.000062984 0.000449565 0.000396709 10 1 0.000046264 0.000150380 0.000284517 11 6 -0.000200120 0.000031491 -0.000085719 12 1 -0.000085074 -0.000162618 0.000181950 13 1 0.000156351 0.000166635 0.000043722 14 1 0.000019532 -0.000117515 -0.000224378 15 6 0.000056930 -0.000393031 -0.000067958 16 1 -0.000225564 0.000084532 -0.000000449 17 1 0.000224704 0.000092664 -0.000101422 18 1 0.000068561 -0.000145480 0.000199312 19 8 0.000449256 0.001135980 0.001717197 20 8 0.000119283 -0.000966436 -0.001274184 21 8 -0.000325802 -0.000288810 -0.000212445 22 1 0.000777131 0.000132272 0.000193609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717197 RMS 0.000390478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001541797 RMS 0.000312507 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.22D-06 DEPred=-4.64D-05 R=-6.94D-02 Trust test=-6.94D-02 RLast= 1.15D-01 DXMaxT set to 1.76D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00261 0.00311 0.00362 0.00411 0.00419 Eigenvalues --- 0.00479 0.01199 0.03220 0.03808 0.04524 Eigenvalues --- 0.04740 0.04924 0.05574 0.05582 0.05602 Eigenvalues --- 0.05715 0.05774 0.05810 0.06191 0.07172 Eigenvalues --- 0.07423 0.08946 0.12734 0.15051 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16016 0.16168 0.16560 0.16648 Eigenvalues --- 0.18073 0.20216 0.22076 0.25678 0.27393 Eigenvalues --- 0.29283 0.29531 0.29921 0.30710 0.33537 Eigenvalues --- 0.33898 0.33996 0.34074 0.34120 0.34136 Eigenvalues --- 0.34142 0.34217 0.34289 0.34360 0.34708 Eigenvalues --- 0.34983 0.37645 0.40080 0.53968 0.56249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.13632086D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45737 0.44636 0.09627 Iteration 1 RMS(Cart)= 0.01365780 RMS(Int)= 0.00005019 Iteration 2 RMS(Cart)= 0.00010913 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00029 -0.00001 0.00063 0.00062 2.05982 R2 2.05596 0.00023 -0.00014 0.00074 0.00061 2.05656 R3 2.05374 -0.00014 -0.00030 0.00053 0.00023 2.05397 R4 2.86576 0.00046 -0.00129 0.00215 0.00086 2.86662 R5 2.89658 -0.00035 -0.00153 0.00072 -0.00081 2.89577 R6 2.86701 -0.00019 -0.00120 0.00103 -0.00017 2.86684 R7 2.80834 -0.00047 0.00293 -0.00305 -0.00012 2.80822 R8 2.06253 0.00031 0.00010 0.00055 0.00065 2.06318 R9 2.06045 0.00031 -0.00013 0.00082 0.00070 2.06114 R10 2.87423 0.00063 -0.00015 0.00092 0.00078 2.87501 R11 2.07172 0.00032 -0.00041 0.00111 0.00071 2.07242 R12 2.87343 -0.00002 -0.00115 0.00144 0.00029 2.87372 R13 2.68785 -0.00004 0.00141 -0.00098 0.00043 2.68829 R14 2.05936 0.00025 0.00004 0.00060 0.00064 2.06000 R15 2.06239 0.00022 0.00004 0.00051 0.00055 2.06294 R16 2.05972 0.00025 -0.00012 0.00075 0.00063 2.06035 R17 2.05753 0.00024 -0.00005 0.00065 0.00060 2.05813 R18 2.05658 0.00024 0.00016 0.00043 0.00059 2.05716 R19 2.05942 0.00025 -0.00005 0.00064 0.00059 2.06001 R20 2.44839 0.00154 0.00269 -0.00058 0.00211 2.45050 R21 1.80753 0.00078 0.00027 0.00095 0.00122 1.80875 A1 1.90112 0.00003 0.00020 -0.00048 -0.00028 1.90084 A2 1.91000 0.00002 0.00059 -0.00029 0.00029 1.91029 A3 1.92592 -0.00016 -0.00057 0.00008 -0.00049 1.92543 A4 1.89627 -0.00002 0.00021 -0.00009 0.00011 1.89638 A5 1.92319 -0.00007 -0.00061 0.00034 -0.00027 1.92292 A6 1.90705 0.00021 0.00020 0.00044 0.00064 1.90769 A7 1.98287 0.00061 0.00301 -0.00120 0.00181 1.98468 A8 1.95649 0.00002 0.00103 0.00056 0.00159 1.95808 A9 1.87801 -0.00010 -0.00047 0.00031 -0.00017 1.87784 A10 1.97785 -0.00039 -0.00033 -0.00036 -0.00069 1.97716 A11 1.86334 -0.00038 -0.00271 0.00033 -0.00238 1.86096 A12 1.78907 0.00018 -0.00130 0.00061 -0.00069 1.78838 A13 1.87840 -0.00026 -0.00168 -0.00010 -0.00178 1.87662 A14 1.90235 -0.00037 0.00005 0.00038 0.00043 1.90278 A15 2.03264 0.00067 0.00067 -0.00049 0.00018 2.03282 A16 1.86943 0.00012 0.00060 -0.00051 0.00010 1.86953 A17 1.87157 -0.00044 -0.00139 -0.00069 -0.00208 1.86949 A18 1.90277 0.00024 0.00168 0.00134 0.00302 1.90579 A19 1.89934 0.00000 0.00077 -0.00031 0.00046 1.89980 A20 1.93543 -0.00047 -0.00019 -0.00094 -0.00112 1.93431 A21 1.89293 0.00069 0.00096 -0.00021 0.00074 1.89367 A22 1.89463 0.00016 0.00030 -0.00016 0.00015 1.89477 A23 1.90240 -0.00007 -0.00061 0.00107 0.00046 1.90286 A24 1.93852 -0.00031 -0.00121 0.00058 -0.00064 1.93789 A25 1.93492 -0.00006 -0.00043 0.00031 -0.00011 1.93481 A26 1.93313 -0.00012 -0.00024 -0.00036 -0.00060 1.93253 A27 1.92465 0.00007 -0.00003 0.00051 0.00048 1.92513 A28 1.88019 0.00008 0.00016 -0.00005 0.00010 1.88029 A29 1.89711 0.00001 0.00026 -0.00019 0.00008 1.89718 A30 1.89254 0.00003 0.00031 -0.00024 0.00006 1.89260 A31 1.92036 -0.00002 0.00003 0.00002 0.00005 1.92041 A32 1.91408 -0.00015 -0.00001 -0.00069 -0.00069 1.91338 A33 1.94352 0.00000 -0.00057 0.00063 0.00006 1.94358 A34 1.88936 0.00009 -0.00005 0.00055 0.00050 1.88986 A35 1.89477 0.00003 0.00056 -0.00046 0.00010 1.89487 A36 1.90077 0.00005 0.00006 -0.00005 0.00001 1.90078 A37 1.98181 -0.00107 -0.00242 -0.00077 -0.00319 1.97862 A38 1.89989 -0.00037 -0.00252 0.00104 -0.00147 1.89842 D1 3.09994 -0.00014 -0.00385 0.00137 -0.00248 3.09745 D2 -0.91300 -0.00013 -0.00065 0.00029 -0.00037 -0.91336 D3 1.04113 0.00004 -0.00195 0.00147 -0.00048 1.04065 D4 0.99981 -0.00003 -0.00335 0.00170 -0.00165 0.99816 D5 -3.01313 -0.00002 -0.00015 0.00062 0.00047 -3.01266 D6 -1.05900 0.00015 -0.00144 0.00180 0.00036 -1.05864 D7 -1.08243 -0.00008 -0.00336 0.00134 -0.00202 -1.08445 D8 1.18782 -0.00007 -0.00015 0.00025 0.00010 1.18792 D9 -3.14124 0.00010 -0.00145 0.00144 -0.00001 -3.14125 D10 -2.75695 0.00018 0.01691 0.00232 0.01923 -2.73772 D11 -0.73517 -0.00001 0.01675 0.00186 0.01861 -0.71656 D12 1.42564 0.00051 0.01955 0.00362 0.02316 1.44880 D13 1.26672 -0.00004 0.01297 0.00296 0.01592 1.28265 D14 -2.99468 -0.00023 0.01280 0.00250 0.01531 -2.97937 D15 -0.83387 0.00029 0.01561 0.00426 0.01986 -0.81401 D16 -0.68969 0.00016 0.01627 0.00221 0.01849 -0.67120 D17 1.33210 -0.00003 0.01611 0.00176 0.01787 1.34997 D18 -2.79028 0.00049 0.01891 0.00351 0.02242 -2.76786 D19 1.05226 -0.00019 -0.00156 -0.00111 -0.00267 1.04959 D20 -1.02411 -0.00020 -0.00152 -0.00137 -0.00289 -1.02700 D21 -3.12919 -0.00016 -0.00121 -0.00126 -0.00248 -3.13166 D22 -2.95809 0.00034 0.00334 -0.00262 0.00072 -2.95737 D23 1.24873 0.00033 0.00338 -0.00288 0.00050 1.24922 D24 -0.85635 0.00036 0.00368 -0.00277 0.00091 -0.85544 D25 -0.95680 -0.00018 -0.00074 -0.00204 -0.00278 -0.95959 D26 -3.03318 -0.00019 -0.00069 -0.00231 -0.00300 -3.03618 D27 1.14493 -0.00015 -0.00039 -0.00220 -0.00259 1.14234 D28 1.09271 0.00017 0.00277 0.00146 0.00423 1.09695 D29 -1.04186 -0.00028 0.00100 0.00253 0.00353 -1.03833 D30 -3.12512 0.00023 0.00311 0.00252 0.00563 -3.11949 D31 1.05490 -0.00010 -0.00883 -0.00230 -0.01113 1.04377 D32 3.13775 -0.00018 -0.00808 -0.00326 -0.01135 3.12640 D33 -1.01243 -0.00041 -0.00908 -0.00328 -0.01236 -1.02480 D34 -1.04933 0.00013 -0.00604 -0.00132 -0.00736 -1.05670 D35 1.03351 0.00005 -0.00529 -0.00228 -0.00758 1.02593 D36 -3.11667 -0.00017 -0.00629 -0.00230 -0.00859 -3.12526 D37 -3.06769 0.00011 -0.00687 -0.00104 -0.00791 -3.07560 D38 -0.98485 0.00003 -0.00612 -0.00200 -0.00812 -0.99297 D39 1.14816 -0.00020 -0.00712 -0.00202 -0.00914 1.13902 D40 -1.05349 0.00017 -0.00019 0.00091 0.00072 -1.05277 D41 -3.13975 0.00019 0.00005 0.00101 0.00106 -3.13869 D42 1.04841 0.00019 -0.00016 0.00122 0.00106 1.04947 D43 1.03218 -0.00001 0.00084 -0.00013 0.00070 1.03288 D44 -1.05408 0.00002 0.00107 -0.00004 0.00104 -1.05304 D45 3.13408 0.00001 0.00087 0.00017 0.00104 3.13512 D46 3.12349 -0.00018 -0.00046 0.00143 0.00097 3.12446 D47 1.03723 -0.00016 -0.00022 0.00153 0.00130 1.03853 D48 -1.05780 -0.00017 -0.00043 0.00174 0.00130 -1.05649 D49 -3.05118 0.00024 0.00130 0.00005 0.00136 -3.04982 D50 1.16661 -0.00012 0.00018 -0.00005 0.00012 1.16674 D51 -0.92006 -0.00008 0.00093 -0.00089 0.00004 -0.92002 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.040400 0.001800 NO RMS Displacement 0.013669 0.001200 NO Predicted change in Energy=-3.076020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.043217 1.665253 -1.048266 2 6 0 -1.152260 1.046024 -1.152531 3 1 0 -1.304976 0.342944 -1.969063 4 1 0 -0.299423 1.676158 -1.391249 5 6 0 -0.877057 0.297476 0.137849 6 6 0 0.327260 -0.646656 0.057791 7 1 0 0.199075 -1.409054 0.828713 8 1 0 0.314241 -1.158565 -0.905238 9 6 0 1.696468 -0.019001 0.272131 10 1 0 1.725613 0.435639 1.269706 11 6 0 2.792342 -1.069879 0.186852 12 1 0 2.654326 -1.837253 0.948701 13 1 0 3.773736 -0.618259 0.343781 14 1 0 2.784611 -1.545762 -0.794070 15 6 0 -0.834700 1.222902 1.339214 16 1 0 -1.790081 1.733842 1.450407 17 1 0 -0.060369 1.974325 1.194870 18 1 0 -0.626368 0.672785 2.256990 19 8 0 -2.063068 -0.549843 0.427269 20 8 0 -2.282206 -1.453755 -0.476324 21 8 0 1.885632 0.996470 -0.706016 22 1 0 2.776499 1.337552 -0.627580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090009 0.000000 3 H 1.772391 1.088287 0.000000 4 H 1.777237 1.086915 1.767050 0.000000 5 C 2.153512 1.516952 2.150410 2.138356 0.000000 6 C 3.491053 2.553238 2.784177 2.808543 1.532376 7 H 4.242910 3.432032 3.627563 3.833440 2.132510 8 H 3.681306 2.659322 2.451145 2.940824 2.151111 9 C 4.308759 3.358451 3.763325 3.102254 2.596387 10 H 4.592279 3.810768 4.436517 3.566558 2.841492 11 C 5.691142 4.672352 4.840666 4.426074 3.916191 12 H 6.190504 5.217141 5.379839 5.152092 4.205379 13 H 6.402278 5.410566 5.662726 4.986512 4.744561 14 H 5.803720 4.727029 4.655377 4.499851 4.204024 15 C 2.712241 2.518120 3.455457 2.819112 1.517065 16 H 2.512400 2.766803 3.723265 3.209423 2.149318 17 H 3.009795 2.750320 3.771063 2.614204 2.143850 18 H 3.730572 3.469972 4.292881 3.797802 2.166670 19 O 2.661626 2.423249 2.667242 3.372319 1.486047 20 O 3.180007 2.825408 2.532069 3.816395 2.327759 21 O 4.000032 3.070931 3.493188 2.388720 2.972062 22 H 4.849126 3.974381 4.409904 3.187341 3.875063 6 7 8 9 10 6 C 0.000000 7 H 1.091789 0.000000 8 H 1.090709 1.755732 0.000000 9 C 1.521388 2.117597 2.143678 0.000000 10 H 2.143709 2.434684 3.043655 1.096678 0.000000 11 C 2.504476 2.692965 2.709523 1.520709 2.139408 12 H 2.761607 2.495197 3.061651 2.163626 2.476205 13 H 3.458437 3.693063 3.717538 2.163165 2.482508 14 H 2.751842 3.055669 2.503001 2.156812 3.050672 15 C 2.547047 2.873412 3.468288 3.014599 2.679518 16 H 3.476965 3.771079 4.282902 4.076373 3.752077 17 H 2.883183 3.413009 3.790222 2.812699 2.358577 18 H 2.736203 2.656198 3.773364 3.132699 2.561793 19 O 2.420652 2.452894 2.792438 3.799996 4.004369 20 O 2.783164 2.803903 2.648139 4.295177 4.762461 21 O 2.389934 3.314576 2.674535 1.422581 2.060003 22 H 3.225769 4.038285 3.517160 1.953505 2.348936 11 12 13 14 15 11 C 0.000000 12 H 1.090103 0.000000 13 H 1.091660 1.762087 0.000000 14 H 1.090290 1.771776 1.770123 0.000000 15 C 4.442997 4.657290 5.061466 5.031483 0.000000 16 H 5.518697 5.723389 6.141095 6.059810 1.089117 17 H 4.291997 4.685968 4.705975 4.943765 1.088604 18 H 4.360038 4.332998 4.968710 5.085834 1.090111 19 O 4.889094 4.917633 5.837801 5.097403 2.341615 20 O 5.132075 5.152389 6.168067 5.077604 3.543437 21 O 2.426754 3.370307 2.697103 2.697937 3.410930 22 H 2.541511 3.546685 2.400671 2.888129 4.113658 16 17 18 19 20 16 H 0.000000 17 H 1.764945 0.000000 18 H 1.769362 1.772698 0.000000 19 O 2.517251 3.312316 2.628080 0.000000 20 O 3.757027 4.413748 3.838616 1.296749 0.000000 21 O 4.324898 2.890759 3.897989 4.389493 4.840169 22 H 5.032765 3.431417 4.510229 5.300601 5.779686 21 22 21 O 0.000000 22 H 0.957149 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 -2.041194 1.673804 -1.045764 2 6 0 -1.153084 1.051210 -1.154201 3 1 0 -1.310961 0.350995 -1.972212 4 1 0 -0.298331 1.678487 -1.393584 5 6 0 -0.877375 0.298016 0.133366 6 6 0 0.322823 -0.650830 0.047376 7 1 0 0.193648 -1.414798 0.816576 8 1 0 0.305019 -1.160048 -0.917002 9 6 0 1.695191 -0.029389 0.259598 10 1 0 1.728980 0.422401 1.258320 11 6 0 2.786492 -1.084520 0.168401 12 1 0 2.647441 -1.853399 0.928541 13 1 0 3.770168 -0.637362 0.323817 14 1 0 2.774076 -1.557686 -0.813787 15 6 0 -0.827870 1.219975 1.337121 16 1 0 -1.780828 1.734527 1.452371 17 1 0 -0.050860 1.968604 1.192659 18 1 0 -0.619251 0.666502 2.252811 19 8 0 -2.066050 -0.545215 0.423790 20 8 0 -2.291416 -1.445748 -0.481643 21 8 0 1.885808 0.987966 -0.716307 22 1 0 2.778285 1.325172 -0.639432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4832784 1.0191048 0.9178450 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 506.7891572140 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 = 506.7741226739 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001847 -0.001061 0.000160 Ang= -0.24 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) = -462.050465521 A.U. after 14 cycles NFock= 14 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 -0.000035668 0.000022302 0.000017099 2 6 0.000103989 0.000069171 -0.000011876 3 1 -0.000009595 -0.000054000 0.000035278 4 1 -0.000027447 0.000022899 0.000000570 5 6 -0.000201969 -0.000202358 0.000067512 6 6 0.000065235 0.000009955 -0.000068467 7 1 -0.000006073 -0.000027878 0.000043781 8 1 -0.000023023 0.000024395 0.000000749 9 6 0.000037386 0.000108851 -0.000016834 10 1 0.000018809 -0.000020971 0.000001942 11 6 -0.000030454 -0.000017570 -0.000011617 12 1 -0.000019596 -0.000005825 0.000024537 13 1 0.000034156 0.000037140 0.000000202 14 1 -0.000006619 -0.000001544 -0.000022147 15 6 0.000015337 0.000021101 -0.000089926 16 1 -0.000035725 -0.000000096 -0.000002075 17 1 0.000018868 0.000017310 -0.000017639 18 1 -0.000004588 -0.000048067 -0.000003735 19 8 0.000221792 0.000566560 0.000489478 20 8 -0.000093528 -0.000440247 -0.000483990 21 8 -0.000144492 -0.000091113 -0.000010087 22 1 0.000123205 0.000009986 0.000057245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566560 RMS 0.000137627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659418 RMS 0.000071644 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= -3.13D-05 DEPred=-3.08D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.9638D-01 1.9661D-01 Trust test= 1.02D+00 RLast= 6.55D-02 DXMaxT set to 1.97D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00261 0.00313 0.00362 0.00414 0.00420 Eigenvalues --- 0.00479 0.01199 0.03247 0.03884 0.04568 Eigenvalues --- 0.04769 0.04913 0.05575 0.05586 0.05602 Eigenvalues --- 0.05707 0.05775 0.05805 0.06215 0.07205 Eigenvalues --- 0.07487 0.08947 0.12719 0.15685 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16102 0.16156 0.16610 0.16651 Eigenvalues --- 0.18056 0.20270 0.23795 0.25801 0.27086 Eigenvalues --- 0.29364 0.29638 0.30054 0.30469 0.33592 Eigenvalues --- 0.33834 0.33955 0.34064 0.34105 0.34126 Eigenvalues --- 0.34141 0.34222 0.34293 0.34341 0.34603 Eigenvalues --- 0.34701 0.37622 0.40074 0.52725 0.57202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.58037792D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97875 -0.02903 0.02590 0.02438 Iteration 1 RMS(Cart)= 0.00122990 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 0.00004 0.00000 0.00016 0.00015 2.05997 R2 2.05656 0.00001 -0.00001 0.00007 0.00006 2.05663 R3 2.05397 -0.00001 -0.00001 0.00004 0.00002 2.05400 R4 2.86662 -0.00001 -0.00019 0.00019 0.00000 2.86663 R5 2.89577 0.00002 -0.00024 0.00035 0.00011 2.89588 R6 2.86684 -0.00010 -0.00016 -0.00011 -0.00027 2.86656 R7 2.80822 -0.00017 0.00035 -0.00082 -0.00048 2.80774 R8 2.06318 0.00005 0.00001 0.00016 0.00017 2.06336 R9 2.06114 -0.00001 -0.00001 0.00000 -0.00001 2.06113 R10 2.87501 0.00002 -0.00009 0.00016 0.00007 2.87507 R11 2.07242 -0.00001 -0.00005 0.00006 0.00001 2.07243 R12 2.87372 -0.00002 -0.00014 0.00012 -0.00002 2.87370 R13 2.68829 -0.00009 0.00017 -0.00035 -0.00018 2.68811 R14 2.06000 0.00002 0.00001 0.00010 0.00010 2.06010 R15 2.06294 0.00005 0.00000 0.00016 0.00016 2.06310 R16 2.06035 0.00002 -0.00001 0.00010 0.00009 2.06044 R17 2.05813 0.00003 0.00000 0.00013 0.00012 2.05825 R18 2.05716 0.00003 0.00002 0.00009 0.00011 2.05727 R19 2.06001 0.00002 -0.00001 0.00009 0.00008 2.06010 R20 2.45050 0.00066 0.00033 0.00081 0.00114 2.45164 R21 1.80875 0.00012 0.00003 0.00026 0.00029 1.80904 A1 1.90084 0.00004 0.00004 0.00002 0.00005 1.90089 A2 1.91029 -0.00001 0.00007 -0.00012 -0.00004 1.91025 A3 1.92543 -0.00001 -0.00006 -0.00006 -0.00012 1.92531 A4 1.89638 0.00003 0.00003 0.00029 0.00032 1.89670 A5 1.92292 -0.00009 -0.00007 -0.00052 -0.00059 1.92233 A6 1.90769 0.00005 -0.00001 0.00039 0.00038 1.90807 A7 1.98468 0.00001 0.00025 -0.00030 -0.00004 1.98463 A8 1.95808 -0.00004 0.00013 -0.00051 -0.00037 1.95771 A9 1.87784 0.00001 -0.00003 0.00014 0.00011 1.87795 A10 1.97716 0.00001 -0.00003 0.00009 0.00006 1.97722 A11 1.86096 0.00000 -0.00026 0.00055 0.00029 1.86125 A12 1.78838 0.00000 -0.00014 0.00015 0.00001 1.78839 A13 1.87662 -0.00001 -0.00010 0.00003 -0.00007 1.87654 A14 1.90278 -0.00004 -0.00001 -0.00020 -0.00021 1.90257 A15 2.03282 0.00005 -0.00009 0.00020 0.00011 2.03293 A16 1.86953 0.00002 0.00011 0.00001 0.00012 1.86965 A17 1.86949 -0.00003 -0.00006 -0.00004 -0.00010 1.86939 A18 1.90579 0.00001 0.00016 0.00000 0.00016 1.90595 A19 1.89980 0.00001 0.00012 0.00005 0.00016 1.89996 A20 1.93431 -0.00003 -0.00001 -0.00016 -0.00017 1.93413 A21 1.89367 0.00003 -0.00003 0.00009 0.00005 1.89372 A22 1.89477 0.00000 0.00010 -0.00023 -0.00013 1.89464 A23 1.90286 0.00000 -0.00006 0.00024 0.00017 1.90303 A24 1.93789 -0.00001 -0.00010 0.00002 -0.00008 1.93781 A25 1.93481 -0.00002 -0.00005 -0.00008 -0.00013 1.93468 A26 1.93253 -0.00002 -0.00005 -0.00009 -0.00014 1.93239 A27 1.92513 0.00000 0.00001 -0.00001 -0.00001 1.92512 A28 1.88029 0.00002 0.00002 0.00010 0.00012 1.88041 A29 1.89718 0.00002 0.00003 0.00008 0.00011 1.89730 A30 1.89260 0.00001 0.00004 0.00001 0.00005 1.89265 A31 1.92041 -0.00001 0.00000 -0.00007 -0.00007 1.92034 A32 1.91338 0.00000 -0.00003 0.00005 0.00002 1.91341 A33 1.94358 -0.00006 -0.00007 -0.00030 -0.00037 1.94321 A34 1.88986 0.00001 0.00002 0.00015 0.00017 1.89002 A35 1.89487 0.00002 0.00007 -0.00003 0.00004 1.89491 A36 1.90078 0.00003 0.00001 0.00022 0.00023 1.90101 A37 1.97862 -0.00008 -0.00040 0.00004 -0.00035 1.97827 A38 1.89842 -0.00011 -0.00033 -0.00032 -0.00065 1.89777 D1 3.09745 -0.00001 -0.00025 0.00005 -0.00020 3.09725 D2 -0.91336 -0.00001 0.00006 -0.00056 -0.00050 -0.91386 D3 1.04065 -0.00002 -0.00005 -0.00056 -0.00061 1.04004 D4 0.99816 0.00002 -0.00021 0.00040 0.00019 0.99835 D5 -3.01266 0.00002 0.00010 -0.00021 -0.00011 -3.01277 D6 -1.05864 0.00000 -0.00001 -0.00021 -0.00022 -1.05887 D7 -1.08445 0.00000 -0.00020 0.00011 -0.00009 -1.08454 D8 1.18792 0.00000 0.00011 -0.00049 -0.00038 1.18754 D9 -3.14125 -0.00001 0.00000 -0.00049 -0.00050 3.14143 D10 -2.73772 -0.00001 0.00070 0.00039 0.00110 -2.73663 D11 -0.71656 -0.00002 0.00077 0.00032 0.00109 -0.71547 D12 1.44880 0.00000 0.00092 0.00030 0.00121 1.45002 D13 1.28265 0.00002 0.00031 0.00131 0.00161 1.28426 D14 -2.97937 0.00001 0.00037 0.00123 0.00160 -2.97777 D15 -0.81401 0.00003 0.00052 0.00121 0.00173 -0.81228 D16 -0.67120 0.00001 0.00064 0.00075 0.00140 -0.66980 D17 1.34997 0.00000 0.00071 0.00068 0.00139 1.35136 D18 -2.76786 0.00002 0.00086 0.00066 0.00152 -2.76634 D19 1.04959 0.00001 -0.00023 0.00065 0.00042 1.05001 D20 -1.02700 0.00000 -0.00024 0.00048 0.00024 -1.02676 D21 -3.13166 -0.00001 -0.00019 0.00037 0.00018 -3.13149 D22 -2.95737 0.00000 0.00022 -0.00016 0.00007 -2.95730 D23 1.24922 -0.00001 0.00022 -0.00032 -0.00011 1.24912 D24 -0.85544 -0.00001 0.00026 -0.00043 -0.00017 -0.85561 D25 -0.95959 0.00001 -0.00018 0.00062 0.00044 -0.95914 D26 -3.03618 0.00000 -0.00019 0.00046 0.00027 -3.03591 D27 1.14234 0.00000 -0.00014 0.00034 0.00020 1.14255 D28 1.09695 0.00001 -0.00003 -0.00420 -0.00423 1.09272 D29 -1.03833 -0.00001 -0.00017 -0.00423 -0.00440 -1.04273 D30 -3.11949 -0.00003 0.00004 -0.00464 -0.00460 -3.12408 D31 1.04377 0.00001 -0.00072 0.00074 0.00002 1.04380 D32 3.12640 0.00000 -0.00053 0.00040 -0.00014 3.12626 D33 -1.02480 -0.00001 -0.00069 0.00038 -0.00031 -1.02510 D34 -1.05670 0.00002 -0.00048 0.00061 0.00013 -1.05657 D35 1.02593 0.00000 -0.00030 0.00026 -0.00003 1.02590 D36 -3.12526 -0.00001 -0.00045 0.00025 -0.00021 -3.12547 D37 -3.07560 0.00001 -0.00066 0.00062 -0.00004 -3.07564 D38 -0.99297 -0.00001 -0.00048 0.00028 -0.00020 -0.99317 D39 1.13902 -0.00002 -0.00063 0.00026 -0.00037 1.13865 D40 -1.05277 0.00000 -0.00011 -0.00048 -0.00059 -1.05335 D41 -3.13869 0.00000 -0.00007 -0.00050 -0.00057 -3.13926 D42 1.04947 0.00000 -0.00009 -0.00044 -0.00054 1.04893 D43 1.03288 0.00000 0.00009 -0.00066 -0.00057 1.03231 D44 -1.05304 0.00000 0.00012 -0.00068 -0.00055 -1.05360 D45 3.13512 0.00000 0.00010 -0.00062 -0.00052 3.13460 D46 3.12446 -0.00001 0.00001 -0.00050 -0.00049 3.12397 D47 1.03853 -0.00001 0.00005 -0.00052 -0.00047 1.03806 D48 -1.05649 -0.00001 0.00003 -0.00046 -0.00044 -1.05693 D49 -3.04982 0.00002 0.00013 -0.00015 -0.00002 -3.04984 D50 1.16674 -0.00002 0.00005 -0.00040 -0.00035 1.16639 D51 -0.92002 -0.00001 0.00003 -0.00028 -0.00025 -0.92026 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.005326 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-8.069907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044312 1.664124 -1.047873 2 6 0 -1.153013 1.045304 -1.152479 3 1 0 -1.305977 0.341497 -1.968382 4 1 0 -0.300700 1.675862 -1.392005 5 6 0 -0.877001 0.297100 0.137931 6 6 0 0.327629 -0.646693 0.057455 7 1 0 0.199416 -1.409683 0.827916 8 1 0 0.314738 -1.157839 -0.905977 9 6 0 1.696721 -0.018987 0.272630 10 1 0 1.725731 0.434907 1.270554 11 6 0 2.792570 -1.069840 0.186943 12 1 0 2.654527 -1.837376 0.948701 13 1 0 3.773999 -0.618096 0.343905 14 1 0 2.784735 -1.545455 -0.794162 15 6 0 -0.834093 1.223191 1.338582 16 1 0 -1.789691 1.733775 1.450172 17 1 0 -0.060052 1.974806 1.193254 18 1 0 -0.624998 0.673326 2.256388 19 8 0 -2.062579 -0.550006 0.428443 20 8 0 -2.285024 -1.451250 -0.477868 21 8 0 1.886198 0.996951 -0.704835 22 1 0 2.777253 1.337728 -0.625359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090090 0.000000 3 H 1.772518 1.088319 0.000000 4 H 1.777287 1.086928 1.767291 0.000000 5 C 2.153486 1.516954 2.150010 2.138647 0.000000 6 C 3.491094 2.553252 2.783739 2.808914 1.532435 7 H 4.242781 3.431908 3.626585 3.833896 2.132572 8 H 3.680859 2.658739 2.450189 2.940212 2.151007 9 C 4.309515 3.359261 3.764077 3.103742 2.596555 10 H 4.593398 3.811934 4.437418 3.568699 2.841837 11 C 5.691640 4.672848 4.841010 4.427220 3.916207 12 H 6.190792 5.217486 5.379819 5.153166 4.205357 13 H 6.402993 5.411239 5.663359 4.987865 4.744661 14 H 5.803919 4.727186 4.655460 4.500468 4.203822 15 C 2.711867 2.517685 3.454862 2.818781 1.516920 16 H 2.511953 2.766431 3.722758 3.209115 2.149189 17 H 3.009396 2.749728 3.770407 2.613589 2.143784 18 H 3.730184 3.469516 4.292147 3.797502 2.166313 19 O 2.661242 2.423146 2.666832 3.372349 1.485794 20 O 3.176225 2.823001 2.528658 3.814711 2.327760 21 O 4.001463 3.072381 3.495161 2.390742 2.972425 22 H 4.851035 3.976224 4.412363 3.189965 3.875446 6 7 8 9 10 6 C 0.000000 7 H 1.091881 0.000000 8 H 1.090705 1.755879 0.000000 9 C 1.521423 2.117617 2.143823 0.000000 10 H 2.143865 2.434765 3.043851 1.096684 0.000000 11 C 2.504347 2.692730 2.709589 1.520697 2.139305 12 H 2.761612 2.495012 3.062061 2.163563 2.475787 13 H 3.458371 3.693037 3.717528 2.163121 2.482518 14 H 2.751435 3.055069 2.502726 2.156832 3.050636 15 C 2.547028 2.874186 3.468020 3.014014 2.679312 16 H 3.476972 3.771614 4.282696 4.076009 3.752000 17 H 2.883157 3.414025 3.789552 2.812296 2.359297 18 H 2.735920 2.656900 3.773171 3.131289 2.560202 19 O 2.420760 2.452600 2.793165 3.799816 4.003810 20 O 2.785649 2.806998 2.651062 4.297548 4.764527 21 O 2.389934 3.314581 2.674521 1.422486 2.060050 22 H 3.225650 4.038009 3.517184 1.953102 2.348461 11 12 13 14 15 11 C 0.000000 12 H 1.090158 0.000000 13 H 1.091747 1.762282 0.000000 14 H 1.090338 1.771932 1.770264 0.000000 15 C 4.442629 4.657204 5.061050 5.030896 0.000000 16 H 5.518435 5.723256 6.140828 6.059353 1.089181 17 H 4.291851 4.686307 4.705792 4.943164 1.088662 18 H 4.359014 4.332315 4.967548 5.084794 1.090156 19 O 4.888868 4.917224 5.837587 5.097268 2.341316 20 O 5.135116 5.155905 6.170998 5.080490 3.543632 21 O 2.426603 3.370151 2.696669 2.697995 3.409797 22 H 2.540954 3.545985 2.399630 2.888130 4.112420 16 17 18 19 20 16 H 0.000000 17 H 1.765150 0.000000 18 H 1.769476 1.772926 0.000000 19 O 2.516754 3.312058 2.627654 0.000000 20 O 3.755939 4.413730 3.840009 1.297352 0.000000 21 O 4.324248 2.889088 3.896110 4.389787 4.841931 22 H 5.032062 3.429798 4.507904 5.300755 5.781591 21 22 21 O 0.000000 22 H 0.957300 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 -2.042535 1.671905 -1.045622 2 6 0 -1.154136 1.049640 -1.154377 3 1 0 -1.312582 0.348234 -1.971301 4 1 0 -0.299984 1.677190 -1.395246 5 6 0 -0.877147 0.297517 0.133543 6 6 0 0.323311 -0.651064 0.047228 7 1 0 0.194377 -1.415181 0.816451 8 1 0 0.305266 -1.160069 -0.917254 9 6 0 1.695658 -0.029480 0.259416 10 1 0 1.729694 0.422133 1.258216 11 6 0 2.786878 -1.084659 0.168004 12 1 0 2.648069 -1.853263 0.928546 13 1 0 3.770656 -0.637310 0.322829 14 1 0 2.773980 -1.558117 -0.814090 15 6 0 -0.826622 1.220826 1.336038 16 1 0 -1.779744 1.735107 1.451748 17 1 0 -0.049943 1.969553 1.189876 18 1 0 -0.616906 0.668122 2.251995 19 8 0 -2.065295 -0.545314 0.425986 20 8 0 -2.294323 -1.443673 -0.481549 21 8 0 1.886247 0.987777 -0.716460 22 1 0 2.778949 1.324701 -0.639073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4848212 1.0186095 0.9176120 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 506.7715419336 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 = 506.7565069986 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 -0.000165 0.000097 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050466155 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007710 -0.000005074 0.000003399 2 6 0.000057423 0.000020845 -0.000056104 3 1 -0.000004140 0.000021338 0.000013654 4 1 -0.000028442 -0.000004541 0.000015294 5 6 -0.000173156 -0.000062119 0.000005665 6 6 -0.000000325 -0.000021034 0.000017513 7 1 -0.000004690 0.000005417 -0.000003380 8 1 -0.000002634 0.000005547 -0.000003732 9 6 -0.000009074 0.000022341 -0.000035452 10 1 -0.000006243 -0.000012149 -0.000007050 11 6 0.000006551 -0.000026909 0.000001982 12 1 0.000002345 0.000011589 -0.000007217 13 1 -0.000007105 -0.000002196 -0.000003363 14 1 0.000001832 0.000008777 0.000010447 15 6 0.000015905 0.000027275 0.000024028 16 1 0.000011315 -0.000011387 -0.000000821 17 1 -0.000008894 -0.000018096 0.000003754 18 1 -0.000005702 0.000006306 0.000005201 19 8 0.000136575 0.000154378 0.000072822 20 8 0.000003531 -0.000116943 -0.000071013 21 8 0.000032708 -0.000002724 0.000017757 22 1 -0.000025491 -0.000000639 -0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173156 RMS 0.000042222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133045 RMS 0.000022531 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= -6.34D-07 DEPred=-8.07D-07 R= 7.86D-01 Trust test= 7.86D-01 RLast= 9.23D-03 DXMaxT set to 1.97D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00308 0.00356 0.00406 0.00417 0.00428 Eigenvalues --- 0.00487 0.01196 0.03178 0.03815 0.04565 Eigenvalues --- 0.04771 0.04909 0.05551 0.05583 0.05603 Eigenvalues --- 0.05686 0.05763 0.05802 0.06202 0.07267 Eigenvalues --- 0.07680 0.08897 0.12674 0.14939 0.15680 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16028 0.16274 0.16642 0.17152 Eigenvalues --- 0.17939 0.20249 0.22356 0.24281 0.27226 Eigenvalues --- 0.29394 0.29650 0.30099 0.30553 0.33402 Eigenvalues --- 0.33767 0.33936 0.34057 0.34087 0.34137 Eigenvalues --- 0.34149 0.34239 0.34312 0.34326 0.34544 Eigenvalues --- 0.35622 0.37257 0.40002 0.46447 0.54820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.66675206D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74413 0.33470 -0.06716 -0.01822 0.00656 Iteration 1 RMS(Cart)= 0.00140406 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 -0.00001 0.00002 0.00006 0.00007 2.06004 R2 2.05663 -0.00002 0.00004 -0.00004 0.00000 2.05663 R3 2.05400 -0.00003 0.00003 -0.00006 -0.00003 2.05397 R4 2.86663 0.00003 0.00007 0.00010 0.00016 2.86679 R5 2.89588 0.00000 -0.00012 0.00023 0.00010 2.89598 R6 2.86656 0.00003 0.00005 -0.00007 -0.00002 2.86654 R7 2.80774 -0.00013 0.00009 -0.00081 -0.00072 2.80703 R8 2.06336 -0.00001 0.00001 0.00008 0.00009 2.06344 R9 2.06113 0.00000 0.00007 -0.00005 0.00002 2.06115 R10 2.87507 -0.00001 0.00001 0.00002 0.00003 2.87510 R11 2.07243 -0.00001 0.00007 -0.00005 0.00002 2.07245 R12 2.87370 0.00001 0.00004 0.00004 0.00007 2.87377 R13 2.68811 -0.00001 0.00008 -0.00026 -0.00018 2.68793 R14 2.06010 -0.00001 0.00003 0.00001 0.00004 2.06014 R15 2.06310 -0.00001 0.00001 0.00007 0.00008 2.06318 R16 2.06044 -0.00001 0.00004 0.00000 0.00004 2.06048 R17 2.05825 -0.00002 0.00003 0.00002 0.00005 2.05830 R18 2.05727 -0.00002 0.00003 0.00000 0.00002 2.05730 R19 2.06010 0.00000 0.00003 0.00003 0.00006 2.06015 R20 2.45164 0.00013 -0.00011 0.00076 0.00065 2.45229 R21 1.80904 -0.00002 0.00004 0.00009 0.00013 1.80917 A1 1.90089 0.00000 -0.00003 0.00002 -0.00001 1.90088 A2 1.91025 0.00000 0.00004 -0.00014 -0.00011 1.91014 A3 1.92531 -0.00001 0.00000 -0.00012 -0.00012 1.92519 A4 1.89670 0.00000 -0.00007 0.00030 0.00022 1.89693 A5 1.92233 0.00002 0.00013 -0.00032 -0.00019 1.92214 A6 1.90807 0.00000 -0.00006 0.00026 0.00020 1.90827 A7 1.98463 -0.00001 0.00010 -0.00027 -0.00018 1.98446 A8 1.95771 -0.00002 0.00024 -0.00045 -0.00021 1.95750 A9 1.87795 0.00005 -0.00002 0.00044 0.00042 1.87837 A10 1.97722 0.00002 -0.00007 0.00011 0.00004 1.97726 A11 1.86125 -0.00004 -0.00024 0.00016 -0.00008 1.86117 A12 1.78839 0.00000 -0.00005 0.00013 0.00008 1.78847 A13 1.87654 -0.00001 -0.00008 0.00003 -0.00005 1.87649 A14 1.90257 -0.00001 0.00008 -0.00023 -0.00015 1.90242 A15 2.03293 0.00003 -0.00011 0.00022 0.00011 2.03304 A16 1.86965 0.00001 -0.00001 0.00005 0.00005 1.86970 A17 1.86939 0.00000 -0.00009 0.00008 -0.00002 1.86937 A18 1.90595 -0.00001 0.00020 -0.00014 0.00006 1.90601 A19 1.89996 -0.00001 0.00001 -0.00004 -0.00003 1.89993 A20 1.93413 -0.00001 -0.00005 -0.00009 -0.00014 1.93399 A21 1.89372 0.00001 -0.00004 0.00013 0.00009 1.89381 A22 1.89464 0.00000 0.00008 -0.00019 -0.00012 1.89453 A23 1.90303 0.00000 0.00001 0.00015 0.00016 1.90319 A24 1.93781 0.00000 -0.00001 0.00005 0.00005 1.93786 A25 1.93468 0.00000 0.00003 -0.00009 -0.00006 1.93462 A26 1.93239 0.00000 -0.00003 -0.00006 -0.00008 1.93231 A27 1.92512 0.00000 0.00005 -0.00004 0.00002 1.92514 A28 1.88041 0.00000 -0.00002 0.00008 0.00006 1.88047 A29 1.89730 0.00000 -0.00002 0.00009 0.00007 1.89737 A30 1.89265 0.00000 -0.00001 0.00001 0.00000 1.89265 A31 1.92034 -0.00001 0.00002 -0.00009 -0.00006 1.92027 A32 1.91341 0.00000 -0.00008 0.00006 -0.00003 1.91338 A33 1.94321 0.00001 0.00010 -0.00020 -0.00010 1.94311 A34 1.89002 0.00001 0.00002 0.00011 0.00013 1.89015 A35 1.89491 -0.00001 0.00000 -0.00003 -0.00004 1.89487 A36 1.90101 0.00000 -0.00006 0.00016 0.00011 1.90112 A37 1.97827 0.00000 -0.00024 0.00007 -0.00017 1.97810 A38 1.89777 0.00001 0.00003 -0.00024 -0.00020 1.89756 D1 3.09725 -0.00001 -0.00003 -0.00023 -0.00026 3.09699 D2 -0.91386 0.00000 0.00018 -0.00074 -0.00056 -0.91442 D3 1.04004 0.00002 0.00023 -0.00056 -0.00034 1.03970 D4 0.99835 -0.00001 -0.00007 0.00001 -0.00005 0.99829 D5 -3.01277 0.00000 0.00014 -0.00049 -0.00036 -3.01312 D6 -1.05887 0.00002 0.00019 -0.00031 -0.00013 -1.05899 D7 -1.08454 -0.00002 -0.00003 -0.00032 -0.00034 -1.08488 D8 1.18754 -0.00001 0.00018 -0.00082 -0.00064 1.18689 D9 3.14143 0.00001 0.00023 -0.00064 -0.00041 3.14102 D10 -2.73663 -0.00001 0.00062 -0.00057 0.00005 -2.73658 D11 -0.71547 -0.00001 0.00061 -0.00061 0.00000 -0.71547 D12 1.45002 -0.00001 0.00087 -0.00083 0.00004 1.45006 D13 1.28426 0.00000 0.00025 0.00023 0.00048 1.28474 D14 -2.97777 0.00000 0.00025 0.00018 0.00043 -2.97734 D15 -0.81228 0.00000 0.00051 -0.00003 0.00047 -0.81181 D16 -0.66980 0.00002 0.00049 -0.00007 0.00041 -0.66939 D17 1.35136 0.00001 0.00048 -0.00012 0.00036 1.35172 D18 -2.76634 0.00001 0.00074 -0.00034 0.00040 -2.76594 D19 1.05001 0.00002 -0.00036 0.00042 0.00006 1.05007 D20 -1.02676 0.00002 -0.00034 0.00030 -0.00005 -1.02680 D21 -3.13149 0.00001 -0.00029 0.00019 -0.00010 -3.13158 D22 -2.95730 0.00001 -0.00007 -0.00028 -0.00035 -2.95765 D23 1.24912 0.00001 -0.00005 -0.00040 -0.00045 1.24866 D24 -0.85561 0.00001 0.00000 -0.00051 -0.00051 -0.85612 D25 -0.95914 -0.00003 -0.00041 0.00003 -0.00038 -0.95953 D26 -3.03591 -0.00003 -0.00039 -0.00009 -0.00049 -3.03639 D27 1.14255 -0.00003 -0.00034 -0.00020 -0.00054 1.14201 D28 1.09272 0.00003 0.00124 0.00507 0.00632 1.09904 D29 -1.04273 0.00004 0.00128 0.00506 0.00634 -1.03639 D30 -3.12408 0.00003 0.00148 0.00481 0.00630 -3.11779 D31 1.04380 0.00000 -0.00077 0.00080 0.00003 1.04383 D32 3.12626 0.00000 -0.00070 0.00048 -0.00022 3.12605 D33 -1.02510 0.00000 -0.00076 0.00058 -0.00019 -1.02529 D34 -1.05657 0.00000 -0.00053 0.00057 0.00004 -1.05653 D35 1.02590 0.00000 -0.00046 0.00025 -0.00021 1.02569 D36 -3.12547 0.00000 -0.00052 0.00034 -0.00018 -3.12565 D37 -3.07564 0.00000 -0.00057 0.00054 -0.00004 -3.07567 D38 -0.99317 -0.00001 -0.00050 0.00022 -0.00029 -0.99345 D39 1.13865 0.00000 -0.00057 0.00031 -0.00026 1.13840 D40 -1.05335 0.00001 0.00017 -0.00045 -0.00028 -1.05364 D41 -3.13926 0.00001 0.00020 -0.00046 -0.00026 -3.13952 D42 1.04893 0.00001 0.00019 -0.00041 -0.00022 1.04871 D43 1.03231 -0.00001 0.00020 -0.00068 -0.00048 1.03183 D44 -1.05360 0.00000 0.00023 -0.00068 -0.00046 -1.05405 D45 3.13460 0.00000 0.00022 -0.00064 -0.00042 3.13418 D46 3.12397 0.00000 0.00025 -0.00058 -0.00033 3.12364 D47 1.03806 0.00000 0.00028 -0.00059 -0.00031 1.03775 D48 -1.05693 0.00000 0.00028 -0.00055 -0.00027 -1.05720 D49 -3.04984 0.00000 0.00011 -0.00034 -0.00023 -3.05007 D50 1.16639 0.00000 0.00011 -0.00044 -0.00033 1.16606 D51 -0.92026 0.00000 0.00002 -0.00033 -0.00031 -0.92058 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008437 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-5.078114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044462 1.664737 -1.048031 2 6 0 -1.153009 1.046070 -1.152645 3 1 0 -1.305795 0.342327 -1.968639 4 1 0 -0.300835 1.676919 -1.391831 5 6 0 -0.877330 0.297476 0.137711 6 6 0 0.327298 -0.646388 0.056992 7 1 0 0.198901 -1.409684 0.827186 8 1 0 0.314316 -1.157115 -0.906674 9 6 0 1.696491 -0.018989 0.272531 10 1 0 1.725471 0.434471 1.270664 11 6 0 2.792026 -1.070219 0.186784 12 1 0 2.653715 -1.837701 0.948579 13 1 0 3.773601 -0.618695 0.343744 14 1 0 2.784047 -1.545799 -0.794358 15 6 0 -0.834217 1.223561 1.338343 16 1 0 -1.789720 1.734401 1.449823 17 1 0 -0.059865 1.974884 1.193067 18 1 0 -0.625473 0.673518 2.256159 19 8 0 -2.062524 -0.549492 0.428262 20 8 0 -2.280560 -1.455692 -0.474665 21 8 0 1.886423 0.997089 -0.704558 22 1 0 2.777577 1.337666 -0.624508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090129 0.000000 3 H 1.772545 1.088322 0.000000 4 H 1.777240 1.086914 1.767424 0.000000 5 C 2.153505 1.517040 2.149954 2.138857 0.000000 6 C 3.491077 2.553222 2.783474 2.809163 1.532489 7 H 4.242780 3.431927 3.626332 3.834174 2.132614 8 H 3.680580 2.658491 2.449665 2.940330 2.150952 9 C 4.309704 3.359334 3.763923 3.104113 2.596706 10 H 4.593724 3.812103 4.437359 3.569100 2.841993 11 C 5.691781 4.672906 4.840792 4.427706 3.916270 12 H 6.190831 5.217511 5.379628 5.153585 4.205325 13 H 6.403199 5.411295 5.663122 4.988296 4.744784 14 H 5.803998 4.727216 4.655187 4.501042 4.203820 15 C 2.711846 2.517569 3.454720 2.818490 1.516908 16 H 2.511777 2.766232 3.722625 3.208595 2.149150 17 H 3.009540 2.749549 3.770141 2.613149 2.143763 18 H 3.730109 3.469442 4.292020 3.797372 2.166255 19 O 2.661310 2.423283 2.667041 3.372416 1.485415 20 O 3.181441 2.826630 2.532783 3.817558 2.327585 21 O 4.001948 3.072675 3.495265 2.391362 2.972745 22 H 4.851640 3.976615 4.412632 3.190689 3.875735 6 7 8 9 10 6 C 0.000000 7 H 1.091927 0.000000 8 H 1.090716 1.755956 0.000000 9 C 1.521439 2.117652 2.143889 0.000000 10 H 2.143863 2.434748 3.043897 1.096693 0.000000 11 C 2.504269 2.692517 2.709658 1.520734 2.139259 12 H 2.761588 2.494803 3.062342 2.163569 2.475509 13 H 3.458323 3.692947 3.717538 2.163124 2.482575 14 H 2.751246 3.054655 2.502651 2.156891 3.050635 15 C 2.547094 2.874473 3.467975 3.014029 2.679412 16 H 3.477053 3.771944 4.282629 4.076035 3.752130 17 H 2.882990 3.414107 3.789240 2.812064 2.359305 18 H 2.736103 2.657308 3.773318 3.131431 2.560328 19 O 2.420429 2.452165 2.792960 3.799457 4.003340 20 O 2.781825 2.800832 2.647482 4.294106 4.761006 21 O 2.389948 3.314594 2.674503 1.422390 2.060085 22 H 3.225644 4.037935 3.517272 1.952931 2.348269 11 12 13 14 15 11 C 0.000000 12 H 1.090179 0.000000 13 H 1.091787 1.762369 0.000000 14 H 1.090358 1.772011 1.770315 0.000000 15 C 4.442652 4.657136 5.061139 5.030866 0.000000 16 H 5.518474 5.723222 6.140929 6.059324 1.089206 17 H 4.291682 4.686053 4.705684 4.942965 1.088674 18 H 4.359154 4.332327 4.967796 5.084865 1.090186 19 O 4.888366 4.916616 5.837147 5.096732 2.341090 20 O 5.130032 5.149623 6.166297 5.075487 3.543629 21 O 2.426596 3.370109 2.696505 2.698161 3.409783 22 H 2.540928 3.545829 2.399360 2.888470 4.112282 16 17 18 19 20 16 H 0.000000 17 H 1.765263 0.000000 18 H 1.769497 1.773028 0.000000 19 O 2.516779 3.311803 2.627180 0.000000 20 O 3.757828 4.413804 3.838001 1.297696 0.000000 21 O 4.324236 2.888789 3.896173 4.389690 4.840737 22 H 5.031943 3.429388 4.507780 5.300591 5.780143 21 22 21 O 0.000000 22 H 0.957369 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 -2.042526 1.673593 -1.045693 2 6 0 -1.153968 1.051498 -1.154521 3 1 0 -1.311964 0.350701 -1.972057 4 1 0 -0.299822 1.679446 -1.394308 5 6 0 -0.877857 0.298126 0.132959 6 6 0 0.322574 -0.650539 0.046242 7 1 0 0.193112 -1.415457 0.814648 8 1 0 0.304782 -1.158492 -0.918811 9 6 0 1.694978 -0.029485 0.259730 10 1 0 1.728624 0.421038 1.259047 11 6 0 2.785854 -1.085045 0.167989 12 1 0 2.646436 -1.854084 0.928010 13 1 0 3.769745 -0.638077 0.323484 14 1 0 2.773164 -1.557823 -0.814457 15 6 0 -0.827536 1.220639 1.336058 16 1 0 -1.780576 1.735158 1.451628 17 1 0 -0.050447 1.969121 1.190735 18 1 0 -0.618558 0.667146 2.251743 19 8 0 -2.065782 -0.544688 0.424429 20 8 0 -2.290116 -1.447422 -0.480425 21 8 0 1.886462 0.988536 -0.715031 22 1 0 2.779254 1.325154 -0.636505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4826687 1.0194740 0.9177937 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 506.7856711943 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 = 506.7706357094 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000144 -0.000121 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050466201 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022944 -0.000018533 -0.000007254 2 6 -0.000058322 -0.000033253 -0.000007738 3 1 -0.000000898 0.000018655 -0.000013222 4 1 -0.000007596 -0.000023079 0.000011652 5 6 0.000007264 -0.000058241 0.000029530 6 6 0.000033804 -0.000000644 0.000022914 7 1 0.000004151 0.000026426 -0.000035619 8 1 0.000021456 0.000006951 0.000027972 9 6 -0.000042502 -0.000055005 0.000003970 10 1 -0.000005243 0.000002550 -0.000014053 11 6 0.000019631 -0.000006811 0.000001770 12 1 0.000009873 0.000019158 -0.000021688 13 1 -0.000024844 -0.000020290 -0.000004263 14 1 0.000002608 0.000012670 0.000024754 15 6 0.000006880 0.000021533 0.000050234 16 1 0.000027691 -0.000007514 0.000002858 17 1 -0.000025380 -0.000017610 0.000010995 18 1 -0.000001698 0.000024746 -0.000010373 19 8 -0.000005531 -0.000066720 -0.000148894 20 8 -0.000004343 0.000130060 0.000093713 21 8 0.000112193 0.000056120 0.000009496 22 1 -0.000092139 -0.000011170 -0.000026754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148894 RMS 0.000040352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155770 RMS 0.000027046 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= -4.58D-08 DEPred=-5.08D-07 R= 9.02D-02 Trust test= 9.02D-02 RLast= 1.13D-02 DXMaxT set to 9.83D-02 ITU= -1 0 1 -1 1 1 0 Eigenvalues --- 0.00313 0.00359 0.00403 0.00414 0.00454 Eigenvalues --- 0.00701 0.01190 0.03117 0.03615 0.04537 Eigenvalues --- 0.04773 0.04933 0.05558 0.05585 0.05603 Eigenvalues --- 0.05688 0.05763 0.05796 0.06205 0.07256 Eigenvalues --- 0.08361 0.09004 0.12749 0.15334 0.15934 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16020 0.16147 0.16463 0.16814 0.17610 Eigenvalues --- 0.18244 0.19782 0.20863 0.23546 0.27030 Eigenvalues --- 0.29208 0.29542 0.29995 0.30986 0.33475 Eigenvalues --- 0.33674 0.33945 0.34041 0.34083 0.34135 Eigenvalues --- 0.34155 0.34234 0.34309 0.34417 0.34434 Eigenvalues --- 0.35141 0.36747 0.40624 0.47559 0.54763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.64781822D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51706 0.44272 0.04829 0.00051 -0.00858 Iteration 1 RMS(Cart)= 0.00070262 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06004 -0.00003 -0.00004 -0.00004 -0.00008 2.05997 R2 2.05663 0.00000 0.00000 -0.00003 -0.00003 2.05660 R3 2.05397 -0.00002 0.00002 -0.00008 -0.00006 2.05391 R4 2.86679 0.00000 -0.00006 0.00007 0.00002 2.86681 R5 2.89598 0.00001 -0.00005 0.00006 0.00001 2.89599 R6 2.86654 0.00006 0.00003 0.00011 0.00015 2.86669 R7 2.80703 -0.00004 0.00032 -0.00046 -0.00013 2.80690 R8 2.06344 -0.00004 -0.00004 -0.00006 -0.00010 2.06334 R9 2.06115 -0.00003 0.00000 -0.00004 -0.00005 2.06111 R10 2.87510 -0.00003 -0.00001 -0.00004 -0.00006 2.87505 R11 2.07245 -0.00001 0.00000 -0.00003 -0.00003 2.07242 R12 2.87377 0.00000 -0.00002 0.00002 0.00001 2.87378 R13 2.68793 0.00005 0.00008 -0.00004 0.00004 2.68797 R14 2.06014 -0.00003 -0.00002 -0.00006 -0.00007 2.06007 R15 2.06318 -0.00003 -0.00004 -0.00005 -0.00008 2.06309 R16 2.06048 -0.00003 -0.00001 -0.00005 -0.00007 2.06041 R17 2.05830 -0.00003 -0.00002 -0.00005 -0.00007 2.05823 R18 2.05730 -0.00003 -0.00001 -0.00007 -0.00008 2.05722 R19 2.06015 -0.00002 -0.00002 -0.00003 -0.00005 2.06010 R20 2.45229 -0.00016 -0.00037 0.00006 -0.00031 2.45198 R21 1.80917 -0.00009 -0.00007 -0.00009 -0.00016 1.80901 A1 1.90088 -0.00001 0.00000 -0.00003 -0.00004 1.90085 A2 1.91014 0.00001 0.00005 -0.00004 0.00001 1.91015 A3 1.92519 0.00001 0.00007 -0.00004 0.00003 1.92522 A4 1.89693 -0.00001 -0.00012 0.00005 -0.00007 1.89685 A5 1.92214 0.00003 0.00012 0.00011 0.00023 1.92237 A6 1.90827 -0.00003 -0.00011 -0.00004 -0.00015 1.90812 A7 1.98446 -0.00001 0.00006 -0.00010 -0.00004 1.98441 A8 1.95750 0.00004 0.00012 -0.00001 0.00011 1.95761 A9 1.87837 -0.00006 -0.00020 -0.00001 -0.00021 1.87816 A10 1.97726 -0.00004 -0.00002 -0.00005 -0.00008 1.97718 A11 1.86117 0.00006 0.00005 0.00013 0.00018 1.86135 A12 1.78847 0.00000 -0.00003 0.00007 0.00005 1.78852 A13 1.87649 0.00001 0.00004 -0.00003 0.00001 1.87650 A14 1.90242 0.00003 0.00008 0.00002 0.00011 1.90253 A15 2.03304 -0.00003 -0.00008 0.00005 -0.00003 2.03301 A16 1.86970 -0.00001 -0.00003 -0.00001 -0.00004 1.86966 A17 1.86937 0.00001 0.00002 0.00002 0.00004 1.86941 A18 1.90601 -0.00001 -0.00003 -0.00006 -0.00009 1.90592 A19 1.89993 -0.00001 0.00001 -0.00010 -0.00010 1.89983 A20 1.93399 0.00001 0.00007 -0.00002 0.00004 1.93404 A21 1.89381 0.00000 -0.00007 0.00013 0.00006 1.89387 A22 1.89453 0.00000 0.00006 -0.00006 0.00001 1.89454 A23 1.90319 0.00000 -0.00007 0.00000 -0.00007 1.90312 A24 1.93786 0.00000 -0.00001 0.00005 0.00005 1.93790 A25 1.93462 0.00001 0.00004 -0.00001 0.00003 1.93465 A26 1.93231 0.00001 0.00004 0.00001 0.00005 1.93236 A27 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A28 1.88047 -0.00001 -0.00003 -0.00001 -0.00004 1.88043 A29 1.89737 0.00000 -0.00004 0.00002 -0.00002 1.89734 A30 1.89265 -0.00001 -0.00001 -0.00002 -0.00002 1.89263 A31 1.92027 0.00001 0.00003 -0.00001 0.00002 1.92030 A32 1.91338 0.00000 0.00000 -0.00001 -0.00001 1.91338 A33 1.94311 0.00002 0.00007 0.00008 0.00015 1.94326 A34 1.89015 -0.00001 -0.00006 0.00000 -0.00006 1.89009 A35 1.89487 -0.00001 0.00001 -0.00004 -0.00003 1.89484 A36 1.90112 -0.00001 -0.00006 -0.00001 -0.00007 1.90104 A37 1.97810 0.00003 0.00008 0.00003 0.00012 1.97821 A38 1.89756 0.00005 0.00014 0.00015 0.00029 1.89785 D1 3.09699 0.00002 0.00018 -0.00006 0.00012 3.09711 D2 -0.91442 0.00000 0.00031 -0.00024 0.00007 -0.91435 D3 1.03970 -0.00001 0.00022 -0.00016 0.00007 1.03977 D4 0.99829 0.00001 0.00007 -0.00006 0.00000 0.99829 D5 -3.01312 -0.00001 0.00019 -0.00024 -0.00004 -3.01316 D6 -1.05899 -0.00002 0.00011 -0.00016 -0.00005 -1.05904 D7 -1.08488 0.00002 0.00021 -0.00016 0.00005 -1.08483 D8 1.18689 0.00000 0.00034 -0.00034 0.00000 1.18690 D9 3.14102 -0.00001 0.00026 -0.00026 0.00000 3.14102 D10 -2.73658 0.00002 -0.00023 0.00013 -0.00010 -2.73667 D11 -0.71547 0.00002 -0.00020 0.00011 -0.00008 -0.71555 D12 1.45006 0.00001 -0.00023 0.00010 -0.00014 1.44992 D13 1.28474 0.00000 -0.00043 0.00028 -0.00015 1.28459 D14 -2.97734 0.00001 -0.00040 0.00027 -0.00013 -2.97747 D15 -0.81181 -0.00001 -0.00043 0.00025 -0.00019 -0.81199 D16 -0.66939 -0.00002 -0.00041 0.00014 -0.00027 -0.66966 D17 1.35172 -0.00001 -0.00038 0.00013 -0.00025 1.35147 D18 -2.76594 -0.00002 -0.00041 0.00011 -0.00031 -2.76624 D19 1.05007 -0.00002 -0.00006 -0.00008 -0.00013 1.04993 D20 -1.02680 -0.00001 0.00000 -0.00006 -0.00007 -1.02687 D21 -3.13158 -0.00001 0.00003 -0.00009 -0.00007 -3.13165 D22 -2.95765 -0.00002 0.00011 -0.00028 -0.00016 -2.95782 D23 1.24866 -0.00002 0.00017 -0.00026 -0.00010 1.24857 D24 -0.85612 -0.00002 0.00019 -0.00029 -0.00009 -0.85621 D25 -0.95953 0.00003 0.00014 -0.00010 0.00004 -0.95949 D26 -3.03639 0.00004 0.00019 -0.00009 0.00011 -3.03629 D27 1.14201 0.00004 0.00022 -0.00011 0.00011 1.14212 D28 1.09904 -0.00004 -0.00291 -0.00013 -0.00304 1.09600 D29 -1.03639 -0.00003 -0.00289 -0.00008 -0.00297 -1.03936 D30 -3.11779 -0.00002 -0.00287 -0.00011 -0.00298 -3.12077 D31 1.04383 -0.00001 0.00002 -0.00008 -0.00006 1.04377 D32 3.12605 0.00000 0.00014 -0.00023 -0.00008 3.12597 D33 -1.02529 0.00000 0.00014 -0.00009 0.00005 -1.02525 D34 -1.05653 -0.00001 0.00000 -0.00008 -0.00008 -1.05661 D35 1.02569 0.00000 0.00013 -0.00023 -0.00010 1.02559 D36 -3.12565 0.00000 0.00012 -0.00010 0.00002 -3.12562 D37 -3.07567 0.00000 0.00004 -0.00006 -0.00001 -3.07568 D38 -0.99345 0.00000 0.00017 -0.00020 -0.00003 -0.99349 D39 1.13840 0.00001 0.00016 -0.00007 0.00009 1.13849 D40 -1.05364 0.00000 0.00016 0.00001 0.00017 -1.05347 D41 -3.13952 0.00000 0.00015 0.00001 0.00017 -3.13936 D42 1.04871 0.00000 0.00013 0.00003 0.00016 1.04887 D43 1.03183 0.00000 0.00025 -0.00017 0.00008 1.03191 D44 -1.05405 0.00000 0.00024 -0.00016 0.00008 -1.05398 D45 3.13418 0.00000 0.00022 -0.00015 0.00007 3.13425 D46 3.12364 0.00000 0.00020 -0.00017 0.00003 3.12366 D47 1.03775 0.00000 0.00019 -0.00017 0.00003 1.03778 D48 -1.05720 0.00000 0.00017 -0.00015 0.00002 -1.05718 D49 -3.05007 -0.00001 0.00011 -0.00028 -0.00018 -3.05024 D50 1.16606 0.00000 0.00017 -0.00023 -0.00005 1.16601 D51 -0.92058 0.00000 0.00014 -0.00019 -0.00005 -0.92063 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004230 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-2.410921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044395 1.664317 -1.048017 2 6 0 -1.153002 1.045628 -1.152575 3 1 0 -1.305775 0.341978 -1.968632 4 1 0 -0.300806 1.676406 -1.391722 5 6 0 -0.877257 0.297194 0.137871 6 6 0 0.327454 -0.646572 0.057185 7 1 0 0.199223 -1.409723 0.827476 8 1 0 0.314532 -1.157493 -0.906351 9 6 0 1.696566 -0.018968 0.272439 10 1 0 1.725483 0.434705 1.270462 11 6 0 2.792265 -1.070049 0.186895 12 1 0 2.654071 -1.837425 0.948762 13 1 0 3.773751 -0.618424 0.343811 14 1 0 2.784392 -1.545768 -0.794141 15 6 0 -0.834113 1.223340 1.338554 16 1 0 -1.789535 1.734255 1.450003 17 1 0 -0.059767 1.974606 1.193267 18 1 0 -0.625395 0.673454 2.256436 19 8 0 -2.062500 -0.549628 0.428288 20 8 0 -2.282692 -1.453454 -0.476260 21 8 0 1.886313 0.997019 -0.704815 22 1 0 2.777265 1.337947 -0.625002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090087 0.000000 3 H 1.772476 1.088307 0.000000 4 H 1.777184 1.086881 1.767338 0.000000 5 C 2.153501 1.517050 2.150114 2.138733 0.000000 6 C 3.491039 2.553197 2.783632 2.808963 1.532493 7 H 4.242760 3.431889 3.626527 3.833935 2.132587 8 H 3.680655 2.658576 2.449949 2.940274 2.151018 9 C 4.309506 3.359177 3.763872 3.103743 2.596658 10 H 4.593394 3.811825 4.437213 3.568598 2.841818 11 C 5.691664 4.672836 4.840872 4.427429 3.916267 12 H 6.190711 5.217415 5.379718 5.153268 4.205285 13 H 6.403040 5.411205 5.663157 4.988019 4.744749 14 H 5.803988 4.727248 4.655371 4.500883 4.203907 15 C 2.712003 2.517736 3.454959 2.818526 1.516986 16 H 2.511961 2.766369 3.722839 3.208592 2.149206 17 H 3.009715 2.749753 3.770361 2.613273 2.143796 18 H 3.730252 3.469617 4.292318 3.797411 2.166408 19 O 2.661082 2.423047 2.666988 3.372126 1.485345 20 O 3.178708 2.824714 2.530834 3.816014 2.327482 21 O 4.001692 3.072505 3.495102 2.391003 2.972742 22 H 4.851172 3.976278 4.412314 3.190132 3.875652 6 7 8 9 10 6 C 0.000000 7 H 1.091874 0.000000 8 H 1.090692 1.755868 0.000000 9 C 1.521410 2.117617 2.143782 0.000000 10 H 2.143755 2.434670 3.043746 1.096680 0.000000 11 C 2.504286 2.692506 2.709611 1.520738 2.139258 12 H 2.761555 2.494779 3.062220 2.163565 2.475549 13 H 3.458310 3.692877 3.717485 2.163132 2.482572 14 H 2.751336 3.054710 2.502709 2.156867 3.050598 15 C 2.547100 2.874370 3.468047 3.014012 2.679200 16 H 3.477057 3.771908 4.282722 4.075948 3.751855 17 H 2.882915 3.413878 3.789267 2.811934 2.358892 18 H 2.736256 2.657357 3.773467 3.131644 2.560424 19 O 2.420536 2.452448 2.793035 3.799535 4.003371 20 O 2.783610 2.803844 2.649178 4.295671 4.762525 21 O 2.389995 3.314603 2.674515 1.422413 2.060045 22 H 3.225720 4.038030 3.517304 1.953082 2.348378 11 12 13 14 15 11 C 0.000000 12 H 1.090140 0.000000 13 H 1.091743 1.762275 0.000000 14 H 1.090322 1.771936 1.770235 0.000000 15 C 4.442585 4.657000 5.061029 5.030897 0.000000 16 H 5.518374 5.723092 6.140758 6.059335 1.089168 17 H 4.291480 4.685754 4.705448 4.942881 1.088632 18 H 4.359266 4.332369 4.967853 5.085038 1.090159 19 O 4.888542 4.916844 5.837267 5.096958 2.341140 20 O 5.132442 5.152645 6.168491 5.077884 3.543608 21 O 2.426657 3.370140 2.696608 2.698201 3.409881 22 H 2.541228 3.546110 2.399785 2.888679 4.112267 16 17 18 19 20 16 H 0.000000 17 H 1.765156 0.000000 18 H 1.769422 1.772924 0.000000 19 O 2.516851 3.311781 2.627418 0.000000 20 O 3.757018 4.413650 3.839010 1.297533 0.000000 21 O 4.324189 2.888879 3.896457 4.389665 4.841245 22 H 5.031736 3.429314 4.508030 5.300537 5.780762 21 22 21 O 0.000000 22 H 0.957287 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 -2.042549 1.672601 -1.045756 2 6 0 -1.154045 1.050483 -1.154475 3 1 0 -1.312146 0.349493 -1.971806 4 1 0 -0.299946 1.678312 -1.394591 5 6 0 -0.877605 0.297723 0.133304 6 6 0 0.322933 -0.650827 0.046729 7 1 0 0.193806 -1.415342 0.815516 8 1 0 0.305047 -1.159305 -0.918019 9 6 0 1.695269 -0.029439 0.259472 10 1 0 1.729013 0.421641 1.258519 11 6 0 2.786335 -1.084838 0.168098 12 1 0 2.647204 -1.853517 0.928480 13 1 0 3.770147 -0.637676 0.323220 14 1 0 2.773593 -1.558093 -0.814078 15 6 0 -0.827073 1.220710 1.336129 16 1 0 -1.780032 1.735304 1.451663 17 1 0 -0.050046 1.969116 1.190400 18 1 0 -0.617933 0.667694 2.252033 19 8 0 -2.065493 -0.544894 0.425143 20 8 0 -2.292104 -1.445559 -0.480970 21 8 0 1.886349 0.988167 -0.715835 22 1 0 2.778942 1.325199 -0.637822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4837399 1.0190654 0.9177381 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 506.7846225809 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 = 506.7695873466 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000069 0.000056 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050466436 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000790 -0.000003053 0.000000754 2 6 -0.000003803 0.000002724 0.000001135 3 1 0.000001991 0.000006132 0.000003625 4 1 0.000002421 -0.000000343 0.000001384 5 6 -0.000012604 -0.000010834 -0.000012118 6 6 0.000007627 0.000004419 0.000004269 7 1 0.000001994 0.000003746 -0.000004389 8 1 0.000000455 0.000001232 0.000000438 9 6 -0.000004554 -0.000023971 0.000022449 10 1 0.000002726 0.000002174 -0.000005161 11 6 0.000003044 0.000005708 -0.000005399 12 1 0.000000932 0.000003033 -0.000002928 13 1 -0.000003377 -0.000002310 -0.000001725 14 1 0.000000976 0.000002155 0.000001858 15 6 0.000001397 0.000002997 0.000004866 16 1 0.000003241 -0.000000889 0.000000258 17 1 -0.000003583 -0.000000381 0.000002942 18 1 0.000000756 0.000000239 -0.000004002 19 8 0.000003996 -0.000002742 -0.000003700 20 8 -0.000002039 0.000000574 0.000005314 21 8 0.000010373 0.000011392 -0.000010999 22 1 -0.000012757 -0.000002000 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023971 RMS 0.000006266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012435 RMS 0.000003137 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= -2.34D-07 DEPred=-2.41D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 5.31D-03 DXMaxT set to 9.83D-02 ITU= 0 -1 0 1 -1 1 1 0 Eigenvalues --- 0.00314 0.00360 0.00411 0.00421 0.00471 Eigenvalues --- 0.00732 0.01176 0.03056 0.03683 0.04650 Eigenvalues --- 0.04782 0.04942 0.05564 0.05586 0.05603 Eigenvalues --- 0.05709 0.05763 0.05801 0.06261 0.07280 Eigenvalues --- 0.08444 0.09033 0.12782 0.15396 0.15982 Eigenvalues --- 0.15992 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16020 0.16214 0.16506 0.16982 0.17410 Eigenvalues --- 0.18536 0.20381 0.20511 0.24890 0.27272 Eigenvalues --- 0.29383 0.29713 0.30255 0.30926 0.33548 Eigenvalues --- 0.33821 0.33964 0.34058 0.34081 0.34137 Eigenvalues --- 0.34158 0.34239 0.34313 0.34447 0.34693 Eigenvalues --- 0.34847 0.37315 0.40491 0.51029 0.54030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96187 0.02277 0.00911 0.00180 0.00444 Iteration 1 RMS(Cart)= 0.00007490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 0.00000 0.00000 -0.00001 -0.00001 2.05996 R2 2.05660 -0.00001 0.00000 -0.00002 -0.00002 2.05658 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.86681 0.00000 -0.00001 0.00000 0.00000 2.86681 R5 2.89599 0.00000 0.00000 0.00001 0.00001 2.89600 R6 2.86669 0.00000 0.00000 0.00002 0.00002 2.86670 R7 2.80690 0.00000 0.00002 -0.00003 -0.00001 2.80689 R8 2.06334 -0.00001 0.00000 -0.00002 -0.00002 2.06333 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.87505 -0.00001 0.00000 -0.00002 -0.00002 2.87503 R11 2.07242 0.00000 0.00000 -0.00001 -0.00001 2.07242 R12 2.87378 0.00000 0.00000 -0.00001 -0.00001 2.87376 R13 2.68797 0.00001 0.00000 0.00003 0.00003 2.68800 R14 2.06007 0.00000 0.00000 -0.00001 -0.00001 2.06006 R15 2.06309 0.00000 0.00000 -0.00001 -0.00001 2.06308 R16 2.06041 0.00000 0.00000 -0.00001 -0.00001 2.06040 R17 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 R18 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05721 R19 2.06010 0.00000 0.00000 -0.00001 -0.00001 2.06009 R20 2.45198 0.00000 -0.00001 0.00001 -0.00001 2.45197 R21 1.80901 -0.00001 0.00000 -0.00002 -0.00002 1.80899 A1 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A2 1.91015 0.00000 0.00000 0.00002 0.00002 1.91017 A3 1.92522 0.00000 0.00000 0.00000 0.00000 1.92522 A4 1.89685 0.00000 0.00000 -0.00001 -0.00001 1.89684 A5 1.92237 0.00000 0.00000 0.00002 0.00002 1.92239 A6 1.90812 0.00000 0.00000 -0.00002 -0.00003 1.90810 A7 1.98441 0.00000 0.00000 0.00002 0.00002 1.98443 A8 1.95761 0.00000 -0.00001 -0.00003 -0.00004 1.95757 A9 1.87816 0.00000 0.00000 0.00005 0.00005 1.87821 A10 1.97718 0.00000 0.00000 -0.00004 -0.00004 1.97714 A11 1.86135 0.00000 0.00000 0.00002 0.00002 1.86137 A12 1.78852 0.00000 0.00000 -0.00001 -0.00001 1.78851 A13 1.87650 0.00000 0.00001 0.00000 0.00001 1.87651 A14 1.90253 0.00000 0.00000 -0.00001 -0.00001 1.90252 A15 2.03301 0.00000 0.00000 0.00001 0.00001 2.03302 A16 1.86966 0.00000 0.00000 0.00000 0.00000 1.86966 A17 1.86941 0.00000 0.00001 -0.00002 -0.00001 1.86940 A18 1.90592 0.00000 -0.00001 0.00001 0.00000 1.90592 A19 1.89983 0.00000 0.00000 0.00004 0.00004 1.89988 A20 1.93404 0.00001 0.00001 0.00002 0.00002 1.93406 A21 1.89387 -0.00001 -0.00001 -0.00004 -0.00005 1.89383 A22 1.89454 0.00000 0.00000 0.00003 0.00003 1.89457 A23 1.90312 0.00000 0.00000 -0.00002 -0.00002 1.90309 A24 1.93790 0.00000 0.00000 -0.00003 -0.00003 1.93788 A25 1.93465 0.00000 0.00000 -0.00001 -0.00001 1.93464 A26 1.93236 0.00000 0.00000 0.00001 0.00001 1.93237 A27 1.92514 0.00000 0.00000 0.00001 0.00001 1.92515 A28 1.88043 0.00000 0.00000 0.00000 -0.00001 1.88043 A29 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A30 1.89263 0.00000 0.00000 0.00000 0.00000 1.89262 A31 1.92030 0.00000 0.00000 0.00001 0.00001 1.92030 A32 1.91338 0.00000 0.00000 0.00001 0.00002 1.91339 A33 1.94326 0.00000 0.00000 -0.00001 -0.00001 1.94325 A34 1.89009 0.00000 0.00000 -0.00002 -0.00002 1.89007 A35 1.89484 0.00000 0.00000 0.00001 0.00001 1.89485 A36 1.90104 0.00000 0.00000 -0.00001 -0.00001 1.90104 A37 1.97821 0.00001 0.00001 0.00002 0.00003 1.97824 A38 1.89785 0.00000 0.00000 -0.00001 0.00000 1.89784 D1 3.09711 0.00000 0.00001 -0.00005 -0.00004 3.09707 D2 -0.91435 0.00000 0.00001 -0.00012 -0.00011 -0.91446 D3 1.03977 0.00000 0.00001 -0.00012 -0.00011 1.03966 D4 0.99829 0.00000 0.00001 -0.00006 -0.00005 0.99824 D5 -3.01316 0.00000 0.00001 -0.00013 -0.00013 -3.01329 D6 -1.05904 0.00000 0.00000 -0.00013 -0.00013 -1.05917 D7 -1.08483 0.00000 0.00001 -0.00004 -0.00003 -1.08486 D8 1.18690 0.00000 0.00001 -0.00012 -0.00010 1.18679 D9 3.14102 0.00000 0.00001 -0.00012 -0.00011 3.14091 D10 -2.73667 0.00000 -0.00009 0.00003 -0.00006 -2.73673 D11 -0.71555 0.00000 -0.00009 0.00003 -0.00006 -0.71561 D12 1.44992 0.00000 -0.00011 0.00004 -0.00006 1.44986 D13 1.28459 0.00000 -0.00008 0.00010 0.00002 1.28461 D14 -2.97747 0.00000 -0.00008 0.00010 0.00002 -2.97745 D15 -0.81199 0.00000 -0.00010 0.00011 0.00001 -0.81198 D16 -0.66966 0.00000 -0.00009 0.00012 0.00003 -0.66962 D17 1.35147 0.00000 -0.00008 0.00012 0.00003 1.35150 D18 -2.76624 0.00000 -0.00010 0.00013 0.00003 -2.76622 D19 1.04993 0.00000 0.00001 0.00005 0.00006 1.04999 D20 -1.02687 0.00000 0.00001 0.00006 0.00007 -1.02680 D21 -3.13165 0.00000 0.00001 0.00006 0.00007 -3.13158 D22 -2.95782 0.00000 0.00001 0.00001 0.00002 -2.95780 D23 1.24857 0.00000 0.00001 0.00002 0.00003 1.24860 D24 -0.85621 0.00000 0.00001 0.00002 0.00003 -0.85618 D25 -0.95949 0.00000 0.00001 0.00001 0.00003 -0.95946 D26 -3.03629 0.00000 0.00002 0.00002 0.00004 -3.03625 D27 1.14212 0.00000 0.00001 0.00002 0.00004 1.14215 D28 1.09600 0.00000 0.00003 0.00001 0.00004 1.09603 D29 -1.03936 0.00000 0.00003 -0.00006 -0.00003 -1.03939 D30 -3.12077 0.00000 0.00002 -0.00001 0.00001 -3.12076 D31 1.04377 0.00000 0.00005 0.00000 0.00005 1.04382 D32 3.12597 0.00000 0.00006 0.00007 0.00013 3.12610 D33 -1.02525 0.00000 0.00006 0.00003 0.00008 -1.02516 D34 -1.05661 0.00000 0.00003 0.00000 0.00004 -1.05657 D35 1.02559 0.00000 0.00004 0.00008 0.00012 1.02570 D36 -3.12562 0.00000 0.00004 0.00003 0.00007 -3.12555 D37 -3.07568 0.00000 0.00004 0.00001 0.00004 -3.07564 D38 -0.99349 0.00000 0.00004 0.00008 0.00012 -0.99336 D39 1.13849 0.00000 0.00004 0.00003 0.00008 1.13857 D40 -1.05347 0.00000 0.00000 -0.00006 -0.00006 -1.05353 D41 -3.13936 0.00000 0.00000 -0.00005 -0.00006 -3.13941 D42 1.04887 0.00000 0.00000 -0.00006 -0.00006 1.04881 D43 1.03191 0.00000 0.00000 0.00002 0.00002 1.03193 D44 -1.05398 0.00000 0.00000 0.00003 0.00003 -1.05395 D45 3.13425 0.00000 0.00000 0.00002 0.00002 3.13428 D46 3.12366 0.00000 0.00000 -0.00001 0.00000 3.12366 D47 1.03778 0.00000 0.00000 0.00000 0.00000 1.03778 D48 -1.05718 0.00000 0.00000 -0.00001 -0.00001 -1.05718 D49 -3.05024 0.00000 0.00000 -0.00011 -0.00011 -3.05035 D50 1.16601 0.00000 0.00001 -0.00013 -0.00012 1.16588 D51 -0.92063 0.00000 0.00001 -0.00013 -0.00013 -0.92075 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-3.713670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5325 -DE/DX = 0.0 ! ! R6 R(5,15) 1.517 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4853 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5214 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5207 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4224 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0902 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2975 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9573 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9105 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4435 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3068 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6817 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1437 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3274 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6985 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1627 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6104 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2843 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6472 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.4747 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5156 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0068 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.4828 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1234 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1092 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2012 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.8524 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8122 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.511 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5489 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.0406 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0337 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.8473 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7162 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3023 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7407 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7098 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4396 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.0248 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6284 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.3404 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2941 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5664 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9218 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3433 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.7387 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 177.4511 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -52.3884 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.5744 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 57.198 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -172.6415 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -60.6787 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -62.1563 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 68.0042 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 179.967 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -156.7999 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -40.9981 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 83.0746 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 73.6018 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -170.5964 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -46.5238 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -38.3685 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 77.4333 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -158.494 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.1566 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.8353 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.4303 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -169.4704 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 71.5377 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -49.0573 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.9747 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.9666 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 65.4384 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.7959 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.551 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -178.807 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.8035 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 179.1046 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -58.7422 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -60.5393 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.7617 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.0851 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.2236 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -56.9225 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.2306 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -60.3593 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.8719 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.0961 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 59.1241 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.3884 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.5795 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.9727 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.4602 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.5719 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -174.7661 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 66.8072 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -52.748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044395 1.664317 -1.048017 2 6 0 -1.153002 1.045628 -1.152575 3 1 0 -1.305775 0.341978 -1.968632 4 1 0 -0.300806 1.676406 -1.391722 5 6 0 -0.877257 0.297194 0.137871 6 6 0 0.327454 -0.646572 0.057185 7 1 0 0.199223 -1.409723 0.827476 8 1 0 0.314532 -1.157493 -0.906351 9 6 0 1.696566 -0.018968 0.272439 10 1 0 1.725483 0.434705 1.270462 11 6 0 2.792265 -1.070049 0.186895 12 1 0 2.654071 -1.837425 0.948762 13 1 0 3.773751 -0.618424 0.343811 14 1 0 2.784392 -1.545768 -0.794141 15 6 0 -0.834113 1.223340 1.338554 16 1 0 -1.789535 1.734255 1.450003 17 1 0 -0.059767 1.974606 1.193267 18 1 0 -0.625395 0.673454 2.256436 19 8 0 -2.062500 -0.549628 0.428288 20 8 0 -2.282692 -1.453454 -0.476260 21 8 0 1.886313 0.997019 -0.704815 22 1 0 2.777265 1.337947 -0.625002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090087 0.000000 3 H 1.772476 1.088307 0.000000 4 H 1.777184 1.086881 1.767338 0.000000 5 C 2.153501 1.517050 2.150114 2.138733 0.000000 6 C 3.491039 2.553197 2.783632 2.808963 1.532493 7 H 4.242760 3.431889 3.626527 3.833935 2.132587 8 H 3.680655 2.658576 2.449949 2.940274 2.151018 9 C 4.309506 3.359177 3.763872 3.103743 2.596658 10 H 4.593394 3.811825 4.437213 3.568598 2.841818 11 C 5.691664 4.672836 4.840872 4.427429 3.916267 12 H 6.190711 5.217415 5.379718 5.153268 4.205285 13 H 6.403040 5.411205 5.663157 4.988019 4.744749 14 H 5.803988 4.727248 4.655371 4.500883 4.203907 15 C 2.712003 2.517736 3.454959 2.818526 1.516986 16 H 2.511961 2.766369 3.722839 3.208592 2.149206 17 H 3.009715 2.749753 3.770361 2.613273 2.143796 18 H 3.730252 3.469617 4.292318 3.797411 2.166408 19 O 2.661082 2.423047 2.666988 3.372126 1.485345 20 O 3.178708 2.824714 2.530834 3.816014 2.327482 21 O 4.001692 3.072505 3.495102 2.391003 2.972742 22 H 4.851172 3.976278 4.412314 3.190132 3.875652 6 7 8 9 10 6 C 0.000000 7 H 1.091874 0.000000 8 H 1.090692 1.755868 0.000000 9 C 1.521410 2.117617 2.143782 0.000000 10 H 2.143755 2.434670 3.043746 1.096680 0.000000 11 C 2.504286 2.692506 2.709611 1.520738 2.139258 12 H 2.761555 2.494779 3.062220 2.163565 2.475549 13 H 3.458310 3.692877 3.717485 2.163132 2.482572 14 H 2.751336 3.054710 2.502709 2.156867 3.050598 15 C 2.547100 2.874370 3.468047 3.014012 2.679200 16 H 3.477057 3.771908 4.282722 4.075948 3.751855 17 H 2.882915 3.413878 3.789267 2.811934 2.358892 18 H 2.736256 2.657357 3.773467 3.131644 2.560424 19 O 2.420536 2.452448 2.793035 3.799535 4.003371 20 O 2.783610 2.803844 2.649178 4.295671 4.762525 21 O 2.389995 3.314603 2.674515 1.422413 2.060045 22 H 3.225720 4.038030 3.517304 1.953082 2.348378 11 12 13 14 15 11 C 0.000000 12 H 1.090140 0.000000 13 H 1.091743 1.762275 0.000000 14 H 1.090322 1.771936 1.770235 0.000000 15 C 4.442585 4.657000 5.061029 5.030897 0.000000 16 H 5.518374 5.723092 6.140758 6.059335 1.089168 17 H 4.291480 4.685754 4.705448 4.942881 1.088632 18 H 4.359266 4.332369 4.967853 5.085038 1.090159 19 O 4.888542 4.916844 5.837267 5.096958 2.341140 20 O 5.132442 5.152645 6.168491 5.077884 3.543608 21 O 2.426657 3.370140 2.696608 2.698201 3.409881 22 H 2.541228 3.546110 2.399785 2.888679 4.112267 16 17 18 19 20 16 H 0.000000 17 H 1.765156 0.000000 18 H 1.769422 1.772924 0.000000 19 O 2.516851 3.311781 2.627418 0.000000 20 O 3.757018 4.413650 3.839010 1.297533 0.000000 21 O 4.324189 2.888879 3.896457 4.389665 4.841245 22 H 5.031736 3.429314 4.508030 5.300537 5.780762 21 22 21 O 0.000000 22 H 0.957287 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 -2.042549 1.672601 -1.045756 2 6 0 -1.154045 1.050483 -1.154475 3 1 0 -1.312146 0.349493 -1.971806 4 1 0 -0.299946 1.678312 -1.394591 5 6 0 -0.877605 0.297723 0.133304 6 6 0 0.322933 -0.650827 0.046729 7 1 0 0.193806 -1.415342 0.815516 8 1 0 0.305047 -1.159305 -0.918019 9 6 0 1.695269 -0.029439 0.259472 10 1 0 1.729013 0.421641 1.258519 11 6 0 2.786335 -1.084838 0.168098 12 1 0 2.647204 -1.853517 0.928480 13 1 0 3.770147 -0.637676 0.323220 14 1 0 2.773593 -1.558093 -0.814078 15 6 0 -0.827073 1.220710 1.336129 16 1 0 -1.780032 1.735304 1.451663 17 1 0 -0.050046 1.969116 1.190400 18 1 0 -0.617933 0.667694 2.252033 19 8 0 -2.065493 -0.544894 0.425143 20 8 0 -2.292104 -1.445559 -0.480970 21 8 0 1.886349 0.988167 -0.715835 22 1 0 2.778942 1.325199 -0.637822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4837399 1.0190654 0.9177381 ********************************************************************** 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 -- -19.35992 -19.31040 -19.26441 -10.35831 -10.35093 Alpha occ. eigenvalues -- -10.29074 -10.28646 -10.28438 -10.27151 -1.29620 Alpha occ. eigenvalues -- -1.14088 -0.98731 -0.89814 -0.85897 -0.80066 Alpha occ. eigenvalues -- -0.79766 -0.71497 -0.65816 -0.62159 -0.60399 Alpha occ. eigenvalues -- -0.58878 -0.57633 -0.54683 -0.53328 -0.51562 Alpha occ. eigenvalues -- -0.50983 -0.48818 -0.47916 -0.46916 -0.46123 Alpha occ. eigenvalues -- -0.45702 -0.43653 -0.42564 -0.41505 -0.37412 Alpha occ. eigenvalues -- -0.35379 -0.35172 Alpha virt. eigenvalues -- 0.02362 0.03452 0.03763 0.04089 0.05212 Alpha virt. eigenvalues -- 0.05242 0.05815 0.05952 0.06601 0.07561 Alpha virt. eigenvalues -- 0.07830 0.08146 0.09321 0.10175 0.10260 Alpha virt. eigenvalues -- 0.10896 0.11105 0.11768 0.12381 0.12860 Alpha virt. eigenvalues -- 0.13345 0.13470 0.14036 0.14173 0.14578 Alpha virt. eigenvalues -- 0.15054 0.15193 0.15524 0.16049 0.16999 Alpha virt. eigenvalues -- 0.17390 0.17588 0.18379 0.18537 0.18873 Alpha virt. eigenvalues -- 0.19410 0.20332 0.20552 0.21397 0.22098 Alpha virt. eigenvalues -- 0.22365 0.22770 0.23596 0.23787 0.23958 Alpha virt. eigenvalues -- 0.24939 0.25113 0.25563 0.26080 0.26771 Alpha virt. eigenvalues -- 0.27211 0.27719 0.28218 0.28533 0.29037 Alpha virt. eigenvalues -- 0.29346 0.29616 0.29868 0.31066 0.31255 Alpha virt. eigenvalues -- 0.31748 0.31931 0.33020 0.33356 0.33939 Alpha virt. eigenvalues -- 0.34207 0.34876 0.35207 0.35480 0.35864 Alpha virt. eigenvalues -- 0.36290 0.36945 0.37083 0.37232 0.37902 Alpha virt. eigenvalues -- 0.38283 0.38623 0.39011 0.40031 0.40403 Alpha virt. eigenvalues -- 0.40850 0.41021 0.41537 0.41660 0.42138 Alpha virt. eigenvalues -- 0.42672 0.42857 0.43322 0.43614 0.43844 Alpha virt. eigenvalues -- 0.44796 0.45300 0.45550 0.46151 0.46380 Alpha virt. eigenvalues -- 0.46712 0.47442 0.48257 0.48934 0.49094 Alpha virt. eigenvalues -- 0.49622 0.50139 0.50389 0.50899 0.51071 Alpha virt. eigenvalues -- 0.51719 0.52288 0.52570 0.52729 0.53571 Alpha virt. eigenvalues -- 0.54329 0.54964 0.55393 0.56012 0.56161 Alpha virt. eigenvalues -- 0.56696 0.57393 0.57738 0.58843 0.59286 Alpha virt. eigenvalues -- 0.60108 0.60222 0.61086 0.61254 0.62072 Alpha virt. eigenvalues -- 0.62833 0.63647 0.63954 0.64139 0.65167 Alpha virt. eigenvalues -- 0.65901 0.66442 0.67328 0.67688 0.68172 Alpha virt. eigenvalues -- 0.69080 0.69356 0.70403 0.70769 0.72292 Alpha virt. eigenvalues -- 0.72351 0.73313 0.73830 0.74181 0.74396 Alpha virt. eigenvalues -- 0.74856 0.75991 0.76975 0.77426 0.77855 Alpha virt. eigenvalues -- 0.78630 0.78710 0.79240 0.79370 0.80579 Alpha virt. eigenvalues -- 0.81322 0.82213 0.82663 0.82845 0.84312 Alpha virt. eigenvalues -- 0.85181 0.85569 0.85828 0.85928 0.86762 Alpha virt. eigenvalues -- 0.87777 0.88457 0.89061 0.89685 0.90106 Alpha virt. eigenvalues -- 0.90575 0.90992 0.91933 0.92389 0.92669 Alpha virt. eigenvalues -- 0.93003 0.93398 0.93782 0.94513 0.94717 Alpha virt. eigenvalues -- 0.95780 0.96548 0.96733 0.96858 0.98113 Alpha virt. eigenvalues -- 0.99142 1.00209 1.01176 1.01462 1.02044 Alpha virt. eigenvalues -- 1.02468 1.02732 1.03193 1.03718 1.04132 Alpha virt. eigenvalues -- 1.05179 1.06075 1.06618 1.06953 1.07772 Alpha virt. eigenvalues -- 1.08603 1.09057 1.09162 1.09726 1.10290 Alpha virt. eigenvalues -- 1.10700 1.11580 1.12302 1.13421 1.14484 Alpha virt. eigenvalues -- 1.15300 1.15681 1.15775 1.16411 1.17720 Alpha virt. eigenvalues -- 1.18489 1.19047 1.19436 1.19869 1.20691 Alpha virt. eigenvalues -- 1.21307 1.21887 1.22017 1.23691 1.24286 Alpha virt. eigenvalues -- 1.25077 1.25431 1.26357 1.27018 1.27388 Alpha virt. eigenvalues -- 1.28307 1.29063 1.30895 1.31262 1.31812 Alpha virt. eigenvalues -- 1.32468 1.33000 1.34166 1.35067 1.36309 Alpha virt. eigenvalues -- 1.36618 1.37450 1.38286 1.38770 1.39555 Alpha virt. eigenvalues -- 1.40383 1.41118 1.41512 1.41857 1.42095 Alpha virt. eigenvalues -- 1.42851 1.44162 1.45178 1.45631 1.46685 Alpha virt. eigenvalues -- 1.47170 1.47604 1.48445 1.49403 1.50867 Alpha virt. eigenvalues -- 1.51127 1.51838 1.52168 1.53246 1.53645 Alpha virt. eigenvalues -- 1.54642 1.54787 1.56267 1.57027 1.57694 Alpha virt. eigenvalues -- 1.58169 1.58571 1.59314 1.59830 1.60722 Alpha virt. eigenvalues -- 1.61435 1.61702 1.62924 1.62993 1.63781 Alpha virt. eigenvalues -- 1.64182 1.64590 1.65529 1.66425 1.66820 Alpha virt. eigenvalues -- 1.67591 1.67685 1.68217 1.69492 1.69826 Alpha virt. eigenvalues -- 1.71195 1.71489 1.72351 1.72561 1.73310 Alpha virt. eigenvalues -- 1.74826 1.75419 1.75942 1.77033 1.77488 Alpha virt. eigenvalues -- 1.78136 1.78531 1.79032 1.79547 1.80717 Alpha virt. eigenvalues -- 1.81219 1.81856 1.83954 1.84030 1.84683 Alpha virt. eigenvalues -- 1.85451 1.85764 1.87254 1.87921 1.89149 Alpha virt. eigenvalues -- 1.89565 1.91770 1.92235 1.92897 1.93971 Alpha virt. eigenvalues -- 1.94488 1.95422 1.96266 1.96494 1.98853 Alpha virt. eigenvalues -- 1.99170 1.99647 2.00909 2.01824 2.03016 Alpha virt. eigenvalues -- 2.03585 2.04452 2.05683 2.06827 2.07133 Alpha virt. eigenvalues -- 2.08210 2.08836 2.09687 2.09990 2.11595 Alpha virt. eigenvalues -- 2.11801 2.12355 2.13127 2.15133 2.15531 Alpha virt. eigenvalues -- 2.15860 2.16477 2.17555 2.19883 2.20497 Alpha virt. eigenvalues -- 2.21521 2.22927 2.23717 2.24217 2.24710 Alpha virt. eigenvalues -- 2.25813 2.26835 2.28040 2.29484 2.30837 Alpha virt. eigenvalues -- 2.31691 2.32663 2.34347 2.35724 2.36341 Alpha virt. eigenvalues -- 2.37346 2.38276 2.38434 2.39180 2.40575 Alpha virt. eigenvalues -- 2.42054 2.44812 2.45386 2.47058 2.47997 Alpha virt. eigenvalues -- 2.49124 2.50434 2.53709 2.54635 2.56698 Alpha virt. eigenvalues -- 2.57076 2.58245 2.61308 2.61750 2.62054 Alpha virt. eigenvalues -- 2.62916 2.65380 2.68564 2.69762 2.70548 Alpha virt. eigenvalues -- 2.73081 2.74125 2.76459 2.77400 2.81017 Alpha virt. eigenvalues -- 2.83620 2.85373 2.86637 2.88845 2.89770 Alpha virt. eigenvalues -- 2.93505 2.94660 2.96426 2.98391 3.01305 Alpha virt. eigenvalues -- 3.02163 3.03806 3.05877 3.06614 3.07012 Alpha virt. eigenvalues -- 3.11548 3.12278 3.16926 3.19742 3.20616 Alpha virt. eigenvalues -- 3.22534 3.26083 3.27167 3.29335 3.30691 Alpha virt. eigenvalues -- 3.32360 3.32440 3.34511 3.35742 3.36967 Alpha virt. eigenvalues -- 3.39581 3.40267 3.41354 3.43323 3.43967 Alpha virt. eigenvalues -- 3.45548 3.46360 3.46697 3.48440 3.49171 Alpha virt. eigenvalues -- 3.51795 3.52251 3.53427 3.53734 3.54373 Alpha virt. eigenvalues -- 3.55413 3.57354 3.58069 3.58639 3.59672 Alpha virt. eigenvalues -- 3.60596 3.62031 3.62412 3.65201 3.65396 Alpha virt. eigenvalues -- 3.67051 3.67900 3.68506 3.69782 3.70413 Alpha virt. eigenvalues -- 3.71020 3.71917 3.72577 3.73362 3.74303 Alpha virt. eigenvalues -- 3.75669 3.77176 3.78234 3.79510 3.79891 Alpha virt. eigenvalues -- 3.82127 3.82991 3.83757 3.86112 3.87667 Alpha virt. eigenvalues -- 3.88342 3.89958 3.90769 3.91757 3.91932 Alpha virt. eigenvalues -- 3.93461 3.94505 3.95956 3.97134 3.97830 Alpha virt. eigenvalues -- 3.98244 4.00455 4.01179 4.03296 4.03769 Alpha virt. eigenvalues -- 4.05280 4.05613 4.06195 4.07074 4.08588 Alpha virt. eigenvalues -- 4.09133 4.10748 4.12310 4.13413 4.13714 Alpha virt. eigenvalues -- 4.15264 4.17293 4.17811 4.19541 4.21308 Alpha virt. eigenvalues -- 4.23353 4.23949 4.25549 4.25699 4.27418 Alpha virt. eigenvalues -- 4.28448 4.29486 4.30202 4.32169 4.33147 Alpha virt. eigenvalues -- 4.35914 4.37394 4.38309 4.40761 4.43315 Alpha virt. eigenvalues -- 4.44658 4.46913 4.48264 4.49130 4.49686 Alpha virt. eigenvalues -- 4.51260 4.51854 4.53171 4.53724 4.54696 Alpha virt. eigenvalues -- 4.57406 4.58078 4.59220 4.60513 4.61525 Alpha virt. eigenvalues -- 4.61754 4.64082 4.64224 4.65949 4.67780 Alpha virt. eigenvalues -- 4.68666 4.69902 4.70960 4.73104 4.74383 Alpha virt. eigenvalues -- 4.75036 4.77562 4.79251 4.80098 4.81335 Alpha virt. eigenvalues -- 4.83120 4.84541 4.85783 4.86938 4.89099 Alpha virt. eigenvalues -- 4.90028 4.92009 4.93181 4.93775 4.94923 Alpha virt. eigenvalues -- 4.96989 4.98509 5.00902 5.02257 5.04375 Alpha virt. eigenvalues -- 5.05072 5.06140 5.07728 5.09040 5.10705 Alpha virt. eigenvalues -- 5.13138 5.13438 5.14972 5.15979 5.16634 Alpha virt. eigenvalues -- 5.18041 5.19625 5.20994 5.21623 5.24557 Alpha virt. eigenvalues -- 5.25571 5.26147 5.28235 5.29647 5.30254 Alpha virt. eigenvalues -- 5.32183 5.34034 5.34829 5.36703 5.36923 Alpha virt. eigenvalues -- 5.39926 5.41127 5.42871 5.46581 5.47731 Alpha virt. eigenvalues -- 5.49144 5.50537 5.51657 5.53979 5.55739 Alpha virt. eigenvalues -- 5.57265 5.58584 5.60461 5.61762 5.66012 Alpha virt. eigenvalues -- 5.67710 5.70434 5.74399 5.79707 5.82391 Alpha virt. eigenvalues -- 5.85150 5.86197 5.89436 5.90235 5.92378 Alpha virt. eigenvalues -- 5.94145 5.95530 5.95800 5.97147 5.99271 Alpha virt. eigenvalues -- 6.02225 6.04687 6.07080 6.08900 6.10731 Alpha virt. eigenvalues -- 6.13303 6.13896 6.25976 6.29925 6.32133 Alpha virt. eigenvalues -- 6.34207 6.41423 6.43888 6.47376 6.53134 Alpha virt. eigenvalues -- 6.55127 6.56178 6.58247 6.60349 6.64113 Alpha virt. eigenvalues -- 6.65768 6.66743 6.67242 6.68059 6.70102 Alpha virt. eigenvalues -- 6.72651 6.74600 6.77289 6.80861 6.83959 Alpha virt. eigenvalues -- 6.87032 6.93925 7.00794 7.01432 7.07200 Alpha virt. eigenvalues -- 7.08257 7.18757 7.20860 7.21083 7.21909 Alpha virt. eigenvalues -- 7.28581 7.35280 7.37293 7.43685 7.47685 Alpha virt. eigenvalues -- 7.52363 7.65447 7.85232 7.93355 8.03546 Alpha virt. eigenvalues -- 8.30582 8.41397 13.78950 15.75754 16.29622 Alpha virt. eigenvalues -- 17.57498 17.84624 18.05547 18.14072 18.73121 Alpha virt. eigenvalues -- 19.86474 Beta occ. eigenvalues -- -19.35079 -19.29374 -19.26441 -10.35865 -10.35095 Beta occ. eigenvalues -- -10.29056 -10.28645 -10.28438 -10.27131 -1.26746 Beta occ. eigenvalues -- -1.14088 -0.96682 -0.88962 -0.84562 -0.79992 Beta occ. eigenvalues -- -0.79671 -0.71234 -0.65022 -0.62137 -0.59465 Beta occ. eigenvalues -- -0.56876 -0.56110 -0.53846 -0.51578 -0.51069 Beta occ. eigenvalues -- -0.49825 -0.48598 -0.47286 -0.46857 -0.45637 Beta occ. eigenvalues -- -0.45201 -0.43082 -0.42353 -0.40712 -0.37339 Beta occ. eigenvalues -- -0.33510 Beta virt. eigenvalues -- -0.01995 0.02365 0.03452 0.03770 0.04111 Beta virt. eigenvalues -- 0.05222 0.05255 0.05857 0.05943 0.06643 Beta virt. eigenvalues -- 0.07567 0.07837 0.08225 0.09345 0.10190 Beta virt. eigenvalues -- 0.10266 0.10921 0.11146 0.11776 0.12394 Beta virt. eigenvalues -- 0.12884 0.13377 0.13585 0.14053 0.14262 Beta virt. eigenvalues -- 0.14591 0.15045 0.15246 0.15593 0.16173 Beta virt. eigenvalues -- 0.17045 0.17435 0.17684 0.18429 0.18615 Beta virt. eigenvalues -- 0.18975 0.19436 0.20383 0.20589 0.21472 Beta virt. eigenvalues -- 0.22193 0.22585 0.22938 0.23695 0.23849 Beta virt. eigenvalues -- 0.24021 0.25056 0.25464 0.25720 0.26186 Beta virt. eigenvalues -- 0.26830 0.27254 0.27900 0.28287 0.28649 Beta virt. eigenvalues -- 0.29109 0.29606 0.29791 0.29907 0.31206 Beta virt. eigenvalues -- 0.31277 0.31881 0.32142 0.33086 0.33386 Beta virt. eigenvalues -- 0.33949 0.34227 0.34926 0.35235 0.35501 Beta virt. eigenvalues -- 0.35890 0.36297 0.36962 0.37119 0.37268 Beta virt. eigenvalues -- 0.37932 0.38305 0.38633 0.39068 0.40063 Beta virt. eigenvalues -- 0.40427 0.40893 0.41040 0.41545 0.41695 Beta virt. eigenvalues -- 0.42194 0.42689 0.42897 0.43410 0.43633 Beta virt. eigenvalues -- 0.43874 0.44834 0.45322 0.45608 0.46171 Beta virt. eigenvalues -- 0.46401 0.46745 0.47457 0.48298 0.48960 Beta virt. eigenvalues -- 0.49108 0.49663 0.50172 0.50408 0.50932 Beta virt. eigenvalues -- 0.51108 0.51746 0.52306 0.52579 0.52737 Beta virt. eigenvalues -- 0.53595 0.54352 0.54985 0.55438 0.56033 Beta virt. eigenvalues -- 0.56177 0.56706 0.57414 0.57776 0.58866 Beta virt. eigenvalues -- 0.59336 0.60138 0.60258 0.61123 0.61309 Beta virt. eigenvalues -- 0.62090 0.62873 0.63686 0.64045 0.64185 Beta virt. eigenvalues -- 0.65190 0.66001 0.66523 0.67359 0.67794 Beta virt. eigenvalues -- 0.68263 0.69131 0.69425 0.70445 0.70805 Beta virt. eigenvalues -- 0.72316 0.72408 0.73344 0.73896 0.74255 Beta virt. eigenvalues -- 0.74432 0.74958 0.76023 0.77007 0.77465 Beta virt. eigenvalues -- 0.77969 0.78664 0.78738 0.79396 0.79591 Beta virt. eigenvalues -- 0.80695 0.81379 0.82239 0.82671 0.83010 Beta virt. eigenvalues -- 0.84442 0.85224 0.85599 0.85895 0.86018 Beta virt. eigenvalues -- 0.86782 0.87837 0.88533 0.89110 0.89718 Beta virt. eigenvalues -- 0.90244 0.90638 0.90999 0.92066 0.92396 Beta virt. eigenvalues -- 0.92723 0.93054 0.93457 0.93961 0.94620 Beta virt. eigenvalues -- 0.94754 0.95806 0.96598 0.96788 0.96946 Beta virt. eigenvalues -- 0.98245 0.99174 1.00318 1.01216 1.01502 Beta virt. eigenvalues -- 1.02093 1.02580 1.02821 1.03234 1.03771 Beta virt. eigenvalues -- 1.04221 1.05420 1.06119 1.06663 1.06992 Beta virt. eigenvalues -- 1.07854 1.08683 1.09121 1.09186 1.09808 Beta virt. eigenvalues -- 1.10384 1.10749 1.11591 1.12391 1.13451 Beta virt. eigenvalues -- 1.14519 1.15342 1.15717 1.15777 1.16425 Beta virt. eigenvalues -- 1.17730 1.18560 1.19072 1.19497 1.19895 Beta virt. eigenvalues -- 1.20704 1.21361 1.22034 1.22037 1.23708 Beta virt. eigenvalues -- 1.24346 1.25103 1.25481 1.26426 1.27076 Beta virt. eigenvalues -- 1.27399 1.28353 1.29100 1.30934 1.31332 Beta virt. eigenvalues -- 1.31949 1.32505 1.33035 1.34177 1.35097 Beta virt. eigenvalues -- 1.36360 1.36654 1.37484 1.38366 1.38817 Beta virt. eigenvalues -- 1.39584 1.40586 1.41191 1.41556 1.41888 Beta virt. eigenvalues -- 1.42271 1.42956 1.44264 1.45212 1.45852 Beta virt. eigenvalues -- 1.46816 1.47561 1.47666 1.48607 1.49428 Beta virt. eigenvalues -- 1.50916 1.51155 1.51897 1.52232 1.53290 Beta virt. eigenvalues -- 1.53747 1.54754 1.54822 1.56360 1.57116 Beta virt. eigenvalues -- 1.57764 1.58239 1.58614 1.59418 1.59918 Beta virt. eigenvalues -- 1.60751 1.61472 1.61782 1.62971 1.63035 Beta virt. eigenvalues -- 1.63825 1.64233 1.64661 1.65592 1.66482 Beta virt. eigenvalues -- 1.66859 1.67628 1.67703 1.68239 1.69630 Beta virt. eigenvalues -- 1.69946 1.71254 1.71584 1.72440 1.72612 Beta virt. eigenvalues -- 1.73351 1.74867 1.75503 1.75987 1.77149 Beta virt. eigenvalues -- 1.77553 1.78210 1.78612 1.79139 1.79622 Beta virt. eigenvalues -- 1.80815 1.81396 1.81948 1.84018 1.84116 Beta virt. eigenvalues -- 1.84715 1.85476 1.85823 1.87279 1.88031 Beta virt. eigenvalues -- 1.89265 1.89590 1.91843 1.92328 1.92988 Beta virt. eigenvalues -- 1.94055 1.94549 1.95548 1.96337 1.96653 Beta virt. eigenvalues -- 1.99057 1.99273 1.99755 2.01051 2.02115 Beta virt. eigenvalues -- 2.03208 2.03687 2.04632 2.05893 2.06982 Beta virt. eigenvalues -- 2.07476 2.08421 2.08885 2.09782 2.10120 Beta virt. eigenvalues -- 2.11664 2.11968 2.12484 2.13424 2.15348 Beta virt. eigenvalues -- 2.15646 2.16271 2.16599 2.17794 2.20046 Beta virt. eigenvalues -- 2.20944 2.22209 2.23211 2.23997 2.24442 Beta virt. eigenvalues -- 2.24917 2.26160 2.27131 2.28483 2.29962 Beta virt. eigenvalues -- 2.31173 2.31916 2.33172 2.34605 2.36118 Beta virt. eigenvalues -- 2.36801 2.37526 2.38503 2.38566 2.39390 Beta virt. eigenvalues -- 2.40835 2.42442 2.45089 2.45659 2.47173 Beta virt. eigenvalues -- 2.48239 2.49389 2.50692 2.53890 2.54899 Beta virt. eigenvalues -- 2.56811 2.57429 2.58766 2.61411 2.61883 Beta virt. eigenvalues -- 2.62351 2.63094 2.65726 2.68814 2.70211 Beta virt. eigenvalues -- 2.71040 2.73372 2.74490 2.76565 2.77761 Beta virt. eigenvalues -- 2.81238 2.83792 2.85585 2.86691 2.89042 Beta virt. eigenvalues -- 2.89898 2.93662 2.94950 2.96553 2.98597 Beta virt. eigenvalues -- 3.01617 3.02450 3.03903 3.05998 3.07035 Beta virt. eigenvalues -- 3.07395 3.11794 3.12436 3.16995 3.19945 Beta virt. eigenvalues -- 3.20822 3.22978 3.26332 3.27657 3.29415 Beta virt. eigenvalues -- 3.30790 3.32487 3.32958 3.34748 3.36145 Beta virt. eigenvalues -- 3.37068 3.39692 3.40380 3.41585 3.43491 Beta virt. eigenvalues -- 3.44055 3.45647 3.46384 3.46756 3.48477 Beta virt. eigenvalues -- 3.49241 3.51926 3.52468 3.53513 3.53924 Beta virt. eigenvalues -- 3.54436 3.55468 3.57432 3.58155 3.58700 Beta virt. eigenvalues -- 3.59780 3.60701 3.62098 3.62469 3.65244 Beta virt. eigenvalues -- 3.65487 3.67076 3.67951 3.68603 3.69849 Beta virt. eigenvalues -- 3.70469 3.71088 3.71956 3.72614 3.73411 Beta virt. eigenvalues -- 3.74329 3.75700 3.77220 3.78291 3.79573 Beta virt. eigenvalues -- 3.79915 3.82168 3.83063 3.83906 3.86158 Beta virt. eigenvalues -- 3.87712 3.88393 3.90004 3.90795 3.91795 Beta virt. eigenvalues -- 3.91975 3.93507 3.94563 3.96004 3.97199 Beta virt. eigenvalues -- 3.97902 3.98380 4.00488 4.01293 4.03388 Beta virt. eigenvalues -- 4.03805 4.05321 4.05632 4.06303 4.07100 Beta virt. eigenvalues -- 4.08664 4.09195 4.10857 4.12389 4.13647 Beta virt. eigenvalues -- 4.13748 4.15405 4.17351 4.18004 4.19599 Beta virt. eigenvalues -- 4.21397 4.23477 4.23989 4.25617 4.25757 Beta virt. eigenvalues -- 4.27494 4.28488 4.29707 4.30313 4.32224 Beta virt. eigenvalues -- 4.33191 4.35946 4.37557 4.38383 4.40884 Beta virt. eigenvalues -- 4.43381 4.44864 4.47237 4.48428 4.49174 Beta virt. eigenvalues -- 4.49987 4.51380 4.52040 4.53256 4.53952 Beta virt. eigenvalues -- 4.54861 4.57480 4.58165 4.59650 4.60552 Beta virt. eigenvalues -- 4.61768 4.62088 4.64194 4.64334 4.66678 Beta virt. eigenvalues -- 4.68396 4.68991 4.70094 4.71481 4.73513 Beta virt. eigenvalues -- 4.74503 4.75115 4.78331 4.79344 4.80175 Beta virt. eigenvalues -- 4.81527 4.83288 4.84641 4.86074 4.87050 Beta virt. eigenvalues -- 4.89474 4.90405 4.92275 4.93407 4.93932 Beta virt. eigenvalues -- 4.94955 4.97033 4.98661 5.01067 5.02327 Beta virt. eigenvalues -- 5.04431 5.05142 5.06219 5.07769 5.09120 Beta virt. eigenvalues -- 5.10768 5.13420 5.13581 5.15038 5.16044 Beta virt. eigenvalues -- 5.16672 5.18119 5.19698 5.21018 5.21642 Beta virt. eigenvalues -- 5.24678 5.25612 5.26234 5.28312 5.29725 Beta virt. eigenvalues -- 5.30361 5.32235 5.34071 5.34863 5.36744 Beta virt. eigenvalues -- 5.36965 5.39959 5.41159 5.42888 5.46613 Beta virt. eigenvalues -- 5.47768 5.49236 5.50563 5.51721 5.54065 Beta virt. eigenvalues -- 5.55832 5.57352 5.58623 5.60500 5.61817 Beta virt. eigenvalues -- 5.66054 5.67785 5.70461 5.74598 5.80359 Beta virt. eigenvalues -- 5.82566 5.85358 5.86325 5.89766 5.90276 Beta virt. eigenvalues -- 5.92441 5.94248 5.95568 5.96346 5.97420 Beta virt. eigenvalues -- 5.99501 6.02827 6.05288 6.07330 6.09744 Beta virt. eigenvalues -- 6.11082 6.14284 6.14403 6.27469 6.32918 Beta virt. eigenvalues -- 6.34996 6.36336 6.42382 6.43969 6.47613 Beta virt. eigenvalues -- 6.53715 6.56510 6.58081 6.59064 6.60955 Beta virt. eigenvalues -- 6.64409 6.66655 6.67271 6.68563 6.69166 Beta virt. eigenvalues -- 6.71250 6.72807 6.76157 6.78073 6.80962 Beta virt. eigenvalues -- 6.89303 6.91874 6.95359 7.00850 7.05925 Beta virt. eigenvalues -- 7.08272 7.09600 7.18937 7.21286 7.22695 Beta virt. eigenvalues -- 7.25359 7.29726 7.36388 7.39122 7.45054 Beta virt. eigenvalues -- 7.47806 7.55407 7.65534 7.86267 7.93408 Beta virt. eigenvalues -- 8.04822 8.30594 8.42419 13.81736 15.77167 Beta virt. eigenvalues -- 16.29624 17.57502 17.84616 18.05548 18.14098 Beta virt. eigenvalues -- 18.73141 19.86499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419423 0.507281 0.013684 -0.019044 -0.095868 -0.016569 2 C 0.507281 6.840713 0.482455 0.285576 -0.488695 -0.149488 3 H 0.013684 0.482455 0.385701 -0.020073 -0.078190 -0.046577 4 H -0.019044 0.285576 -0.020073 0.360899 0.006323 -0.005356 5 C -0.095868 -0.488695 -0.078190 0.006323 7.550858 -0.704241 6 C -0.016569 -0.149488 -0.046577 -0.005356 -0.704241 6.790391 7 H -0.002027 0.012966 -0.000255 0.003508 -0.296689 0.493394 8 H -0.009038 -0.089287 -0.027214 0.011877 -0.003616 0.186971 9 C -0.003517 -0.013056 0.006458 -0.005522 -0.116305 -0.110413 10 H -0.002626 -0.015346 -0.000674 0.002589 0.064342 -0.101851 11 C 0.000852 -0.004071 -0.000412 0.000542 0.032275 0.056462 12 H 0.000109 0.001824 0.000167 -0.000040 -0.006880 0.000261 13 H 0.000008 -0.000519 0.000042 -0.000328 -0.010997 -0.000051 14 H 0.000169 -0.000579 -0.000019 -0.000559 0.017860 -0.009316 15 C -0.013755 -0.001114 0.012673 -0.006292 -0.680970 -0.011508 16 H -0.021348 -0.061644 -0.003353 -0.001278 -0.134557 0.020133 17 H -0.001472 -0.009318 -0.003438 0.006840 -0.088080 0.035047 18 H 0.005245 0.030273 0.002505 -0.002725 0.038938 -0.077643 19 O 0.016731 0.070114 0.003091 -0.000602 -0.576336 0.204837 20 O 0.007173 0.030684 0.004865 -0.003575 -0.065475 -0.003503 21 O -0.001109 -0.003576 -0.007085 0.009848 -0.095245 0.045647 22 H 0.000051 0.004766 0.001614 -0.006012 0.020432 -0.033638 7 8 9 10 11 12 1 H -0.002027 -0.009038 -0.003517 -0.002626 0.000852 0.000109 2 C 0.012966 -0.089287 -0.013056 -0.015346 -0.004071 0.001824 3 H -0.000255 -0.027214 0.006458 -0.000674 -0.000412 0.000167 4 H 0.003508 0.011877 -0.005522 0.002589 0.000542 -0.000040 5 C -0.296689 -0.003616 -0.116305 0.064342 0.032275 -0.006880 6 C 0.493394 0.186971 -0.110413 -0.101851 0.056462 0.000261 7 H 0.608923 -0.000439 -0.036636 -0.030274 -0.003002 -0.008593 8 H -0.000439 0.620264 0.027125 0.037544 -0.040729 -0.018037 9 C -0.036636 0.027125 5.496976 0.536804 -0.381899 -0.014625 10 H -0.030274 0.037544 0.536804 0.540923 -0.125805 -0.011553 11 C -0.003002 -0.040729 -0.381899 -0.125805 6.414075 0.429043 12 H -0.008593 -0.018037 -0.014625 -0.011553 0.429043 0.349747 13 H -0.000520 -0.007608 -0.021089 -0.013502 0.423308 0.011330 14 H -0.008879 -0.021492 -0.038278 -0.005944 0.403207 0.015189 15 C -0.039873 -0.007748 0.010358 -0.007735 -0.011502 0.002769 16 H -0.001911 0.003131 0.003140 0.010776 -0.002588 -0.000241 17 H 0.013536 0.007985 -0.011129 -0.018350 -0.000569 -0.000084 18 H -0.034354 -0.002901 0.003319 0.000875 0.003549 0.000789 19 O 0.035207 0.021264 0.007328 0.003754 -0.006277 0.000036 20 O -0.013734 -0.045815 0.001889 -0.002963 -0.000272 0.001438 21 O 0.015939 -0.026427 -0.083250 -0.044442 0.048090 0.002737 22 H -0.002198 -0.000236 0.029655 0.020872 -0.007332 -0.001190 13 14 15 16 17 18 1 H 0.000008 0.000169 -0.013755 -0.021348 -0.001472 0.005245 2 C -0.000519 -0.000579 -0.001114 -0.061644 -0.009318 0.030273 3 H 0.000042 -0.000019 0.012673 -0.003353 -0.003438 0.002505 4 H -0.000328 -0.000559 -0.006292 -0.001278 0.006840 -0.002725 5 C -0.010997 0.017860 -0.680970 -0.134557 -0.088080 0.038938 6 C -0.000051 -0.009316 -0.011508 0.020133 0.035047 -0.077643 7 H -0.000520 -0.008879 -0.039873 -0.001911 0.013536 -0.034354 8 H -0.007608 -0.021492 -0.007748 0.003131 0.007985 -0.002901 9 C -0.021089 -0.038278 0.010358 0.003140 -0.011129 0.003319 10 H -0.013502 -0.005944 -0.007735 0.010776 -0.018350 0.000875 11 C 0.423308 0.403207 -0.011502 -0.002588 -0.000569 0.003549 12 H 0.011330 0.015189 0.002769 -0.000241 -0.000084 0.000789 13 H 0.363578 -0.012499 0.002787 -0.000099 -0.000064 0.000059 14 H -0.012499 0.382787 -0.001720 -0.000266 -0.000821 0.000846 15 C 0.002787 -0.001720 6.719147 0.539954 0.331387 0.358871 16 H -0.000099 -0.000266 0.539954 0.549263 -0.040084 -0.037471 17 H -0.000064 -0.000821 0.331387 -0.040084 0.435216 -0.018266 18 H 0.000059 0.000846 0.358871 -0.037471 -0.018266 0.434747 19 O -0.000217 -0.000781 0.002072 0.024105 0.000052 0.009928 20 O 0.000391 0.000513 0.010775 -0.003704 0.000866 -0.005477 21 O -0.003574 0.012517 0.013493 0.000053 0.021164 -0.002379 22 H -0.002877 0.005200 -0.004288 0.000685 -0.004090 -0.000184 19 20 21 22 1 H 0.016731 0.007173 -0.001109 0.000051 2 C 0.070114 0.030684 -0.003576 0.004766 3 H 0.003091 0.004865 -0.007085 0.001614 4 H -0.000602 -0.003575 0.009848 -0.006012 5 C -0.576336 -0.065475 -0.095245 0.020432 6 C 0.204837 -0.003503 0.045647 -0.033638 7 H 0.035207 -0.013734 0.015939 -0.002198 8 H 0.021264 -0.045815 -0.026427 -0.000236 9 C 0.007328 0.001889 -0.083250 0.029655 10 H 0.003754 -0.002963 -0.044442 0.020872 11 C -0.006277 -0.000272 0.048090 -0.007332 12 H 0.000036 0.001438 0.002737 -0.001190 13 H -0.000217 0.000391 -0.003574 -0.002877 14 H -0.000781 0.000513 0.012517 0.005200 15 C 0.002072 0.010775 0.013493 -0.004288 16 H 0.024105 -0.003704 0.000053 0.000685 17 H 0.000052 0.000866 0.021164 -0.004090 18 H 0.009928 -0.005477 -0.002379 -0.000184 19 O 8.811183 -0.301104 0.006636 -0.000800 20 O -0.301104 8.811470 0.001926 -0.000099 21 O 0.006636 0.001926 8.458106 0.179435 22 H -0.000800 -0.000099 0.179435 0.770906 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008617 -0.003377 0.006071 -0.007994 -0.008187 0.002772 2 C -0.003377 -0.022947 -0.008524 0.008607 0.017046 0.017880 3 H 0.006071 -0.008524 0.001041 -0.004202 0.002060 0.008617 4 H -0.007994 0.008607 -0.004202 0.007137 0.005136 -0.011641 5 C -0.008187 0.017046 0.002060 0.005136 -0.082621 0.056467 6 C 0.002772 0.017880 0.008617 -0.011641 0.056467 0.059564 7 H -0.000610 0.004528 -0.001727 0.001625 -0.001453 -0.043521 8 H -0.002655 0.001865 -0.005455 0.005798 -0.016894 -0.061987 9 C -0.001459 -0.003869 -0.003430 0.003883 -0.023056 0.011548 10 H -0.000571 -0.001494 -0.000719 0.001344 -0.004888 -0.006062 11 C 0.000173 0.000089 0.000533 -0.000654 0.001135 0.003777 12 H 0.000042 0.000033 0.000137 -0.000116 0.002136 0.001272 13 H 0.000023 -0.000046 0.000113 -0.000083 0.000947 -0.002485 14 H 0.000002 -0.000253 0.000073 -0.000034 0.000378 0.002402 15 C 0.006453 0.006469 0.004711 -0.007583 0.018760 -0.007788 16 H 0.000822 0.002506 0.000597 -0.001233 -0.000072 0.001180 17 H 0.001093 0.001655 0.000492 -0.001660 0.004748 -0.003039 18 H -0.000404 -0.001018 0.000043 0.000480 -0.005171 -0.001344 19 O 0.007196 -0.011917 0.002923 -0.003049 -0.021075 -0.026458 20 O -0.008133 -0.008168 -0.007613 0.003835 0.046047 0.011818 21 O -0.000156 0.000619 -0.000205 0.000297 0.003519 -0.005903 22 H -0.000030 -0.000302 -0.000097 0.000203 -0.001685 0.002940 7 8 9 10 11 12 1 H -0.000610 -0.002655 -0.001459 -0.000571 0.000173 0.000042 2 C 0.004528 0.001865 -0.003869 -0.001494 0.000089 0.000033 3 H -0.001727 -0.005455 -0.003430 -0.000719 0.000533 0.000137 4 H 0.001625 0.005798 0.003883 0.001344 -0.000654 -0.000116 5 C -0.001453 -0.016894 -0.023056 -0.004888 0.001135 0.002136 6 C -0.043521 -0.061987 0.011548 -0.006062 0.003777 0.001272 7 H 0.022584 0.027832 -0.000522 0.007883 -0.005431 -0.002613 8 H 0.027832 0.060538 -0.001457 0.006084 -0.008328 -0.001822 9 C -0.000522 -0.001457 0.018055 -0.003237 0.003922 -0.000658 10 H 0.007883 0.006084 -0.003237 0.008534 -0.003693 -0.000967 11 C -0.005431 -0.008328 0.003922 -0.003693 0.004869 0.001162 12 H -0.002613 -0.001822 -0.000658 -0.000967 0.001162 0.000704 13 H -0.002595 -0.002912 0.001255 -0.001857 0.000939 0.000278 14 H -0.001131 -0.002400 -0.001137 -0.000523 0.000708 0.000645 15 C -0.008056 -0.003790 -0.003052 -0.002017 0.001288 0.000042 16 H -0.000769 -0.000465 0.000064 -0.000113 0.000007 0.000005 17 H -0.000929 -0.000272 -0.000076 0.000503 0.000144 -0.000021 18 H 0.003732 0.000583 -0.001581 -0.000424 -0.000269 0.000007 19 O 0.015580 0.015619 0.004241 0.002028 -0.000954 -0.000620 20 O -0.019383 -0.014334 -0.001013 -0.000330 0.001101 0.000334 21 O 0.000487 0.001837 0.002294 0.001526 -0.000912 -0.000316 22 H 0.000012 -0.000193 -0.001897 -0.001001 0.000519 0.000165 13 14 15 16 17 18 1 H 0.000023 0.000002 0.006453 0.000822 0.001093 -0.000404 2 C -0.000046 -0.000253 0.006469 0.002506 0.001655 -0.001018 3 H 0.000113 0.000073 0.004711 0.000597 0.000492 0.000043 4 H -0.000083 -0.000034 -0.007583 -0.001233 -0.001660 0.000480 5 C 0.000947 0.000378 0.018760 -0.000072 0.004748 -0.005171 6 C -0.002485 0.002402 -0.007788 0.001180 -0.003039 -0.001344 7 H -0.002595 -0.001131 -0.008056 -0.000769 -0.000929 0.003732 8 H -0.002912 -0.002400 -0.003790 -0.000465 -0.000272 0.000583 9 C 0.001255 -0.001137 -0.003052 0.000064 -0.000076 -0.001581 10 H -0.001857 -0.000523 -0.002017 -0.000113 0.000503 -0.000424 11 C 0.000939 0.000708 0.001288 0.000007 0.000144 -0.000269 12 H 0.000278 0.000645 0.000042 0.000005 -0.000021 0.000007 13 H 0.006741 0.000435 -0.000056 -0.000013 -0.000086 -0.000013 14 H 0.000435 0.000385 0.000234 -0.000004 0.000062 0.000011 15 C -0.000056 0.000234 0.004232 -0.002312 -0.003889 0.003290 16 H -0.000013 -0.000004 -0.002312 0.000931 0.000510 -0.002571 17 H -0.000086 0.000062 -0.003889 0.000510 -0.004782 0.004916 18 H -0.000013 0.000011 0.003290 -0.002571 0.004916 -0.001248 19 O -0.000237 -0.000166 0.007046 0.000927 0.001230 0.000003 20 O 0.000114 0.000230 -0.001498 0.000293 -0.000234 -0.000077 21 O -0.001082 -0.000113 -0.001850 -0.000069 -0.000613 0.000302 22 H 0.000376 0.000046 0.000547 -0.000009 0.000252 0.000046 19 20 21 22 1 H 0.007196 -0.008133 -0.000156 -0.000030 2 C -0.011917 -0.008168 0.000619 -0.000302 3 H 0.002923 -0.007613 -0.000205 -0.000097 4 H -0.003049 0.003835 0.000297 0.000203 5 C -0.021075 0.046047 0.003519 -0.001685 6 C -0.026458 0.011818 -0.005903 0.002940 7 H 0.015580 -0.019383 0.000487 0.000012 8 H 0.015619 -0.014334 0.001837 -0.000193 9 C 0.004241 -0.001013 0.002294 -0.001897 10 H 0.002028 -0.000330 0.001526 -0.001001 11 C -0.000954 0.001101 -0.000912 0.000519 12 H -0.000620 0.000334 -0.000316 0.000165 13 H -0.000237 0.000114 -0.001082 0.000376 14 H -0.000166 0.000230 -0.000113 0.000046 15 C 0.007046 -0.001498 -0.001850 0.000547 16 H 0.000927 0.000293 -0.000069 -0.000009 17 H 0.001230 -0.000234 -0.000613 0.000252 18 H 0.000003 -0.000077 0.000302 0.000046 19 O 0.483006 -0.176240 -0.000122 0.000075 20 O -0.176240 0.874956 -0.000203 -0.000004 21 O -0.000122 -0.000203 0.000264 0.000299 22 H 0.000075 -0.000004 0.000299 -0.000373 Mulliken charges and spin densities: 1 2 1 H 0.215648 -0.000311 2 C -1.429957 -0.000617 3 H 0.274036 -0.004561 4 H 0.383404 0.000096 5 C 1.711117 -0.006725 6 C -0.562990 0.010009 7 H 0.295910 -0.004478 8 H 0.384427 -0.002810 9 C 0.712667 -0.001180 10 H 0.162585 0.000006 11 C -1.226946 0.000125 12 H 0.245805 -0.000171 13 H 0.272444 -0.000243 14 H 0.262863 -0.000152 15 C -1.217781 0.011181 16 H 0.157303 0.000213 17 H 0.343674 0.000004 18 H 0.291456 -0.000709 19 O -0.330220 0.299036 20 O -0.426269 0.701498 21 O -0.548504 -0.000098 22 H 0.029330 -0.000112 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.556869 -0.005393 5 C 1.711117 -0.006725 6 C 0.117346 0.002721 9 C 0.875252 -0.001174 11 C -0.445835 -0.000441 15 C -0.425348 0.010689 19 O -0.330220 0.299036 20 O -0.426269 0.701498 21 O -0.519175 -0.000211 Electronic spatial extent (au): = 1410.4351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5548 Y= 1.5384 Z= 1.2264 Tot= 4.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8700 YY= -56.8217 ZZ= -56.3743 XY= -3.8629 XZ= 0.9023 YZ= 0.0598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4854 YY= -0.4664 ZZ= -0.0189 XY= -3.8629 XZ= 0.9023 YZ= 0.0598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9111 YYY= 1.3289 ZZZ= -1.0239 XYY= 6.3162 XXY= 20.1456 XXZ= -1.3068 XZZ= -3.4994 YZZ= -2.4555 YYZ= 0.9596 XYZ= 0.4619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.8450 YYYY= -411.3946 ZZZZ= -279.6596 XXXY= 28.9494 XXXZ= -12.0785 YYYX= 20.1874 YYYZ= -4.9424 ZZZX= -1.5985 ZZZY= 0.2215 XXYY= -250.0543 XXZZ= -235.4477 YYZZ= -112.9282 XXYZ= -5.8583 YYXZ= -6.5767 ZZXY= 5.6387 N-N= 5.067695873466D+02 E-N=-2.093826490818D+03 KE= 4.593263354917D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.03330 -0.36871 -0.34467 2 C(13) 0.00296 3.32949 1.18804 1.11060 3 H(1) -0.00015 -0.68933 -0.24597 -0.22994 4 H(1) -0.00036 -1.59524 -0.56922 -0.53211 5 C(13) -0.00934 -10.49554 -3.74507 -3.50094 6 C(13) 0.00276 3.09955 1.10600 1.03390 7 H(1) -0.00031 -1.39419 -0.49748 -0.46505 8 H(1) 0.00018 0.81736 0.29165 0.27264 9 C(13) -0.00099 -1.11057 -0.39628 -0.37045 10 H(1) 0.00016 0.70369 0.25109 0.23473 11 C(13) 0.00076 0.85745 0.30596 0.28601 12 H(1) -0.00001 -0.02386 -0.00851 -0.00796 13 H(1) 0.00005 0.23895 0.08526 0.07970 14 H(1) -0.00001 -0.04375 -0.01561 -0.01459 15 C(13) -0.00101 -1.13478 -0.40492 -0.37852 16 H(1) -0.00012 -0.55507 -0.19806 -0.18515 17 H(1) -0.00047 -2.08161 -0.74277 -0.69435 18 H(1) -0.00007 -0.30045 -0.10721 -0.10022 19 O(17) 0.04015 -24.33908 -8.68479 -8.11864 20 O(17) 0.04003 -24.26385 -8.65795 -8.09355 21 O(17) -0.00013 0.07827 0.02793 0.02611 22 H(1) -0.00001 -0.06188 -0.02208 -0.02064 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004961 0.008156 -0.003194 2 Atom -0.011657 -0.002031 0.013687 3 Atom -0.004824 0.001948 0.002875 4 Atom 0.000025 0.001699 -0.001724 5 Atom 0.004919 0.002213 -0.007132 6 Atom 0.016528 -0.004691 -0.011838 7 Atom 0.011277 -0.006243 -0.005034 8 Atom 0.011212 -0.006841 -0.004371 9 Atom 0.003261 -0.001586 -0.001675 10 Atom 0.002310 -0.001066 -0.001244 11 Atom 0.002720 -0.001204 -0.001517 12 Atom 0.002011 -0.001020 -0.000990 13 Atom 0.001350 -0.000653 -0.000697 14 Atom 0.002145 -0.001104 -0.001040 15 Atom -0.000935 0.003952 -0.003016 16 Atom -0.004538 0.006176 -0.001638 17 Atom -0.000125 0.001919 -0.001794 18 Atom -0.001148 -0.000708 0.001857 19 Atom 0.039384 0.207851 -0.247234 20 Atom 0.032676 0.359780 -0.392456 21 Atom 0.001843 -0.000552 -0.001292 22 Atom 0.001149 -0.000342 -0.000807 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000324 -0.000150 -0.005428 2 Atom 0.006408 -0.002331 -0.011778 3 Atom 0.006545 -0.006157 -0.008414 4 Atom 0.004415 -0.001688 -0.002424 5 Atom 0.010818 0.000149 -0.000429 6 Atom -0.006562 -0.005140 0.005451 7 Atom -0.002856 0.006349 -0.000678 8 Atom 0.001179 -0.004684 0.000679 9 Atom 0.001016 -0.000182 0.000029 10 Atom 0.001545 0.001363 0.000544 11 Atom -0.000516 0.000228 0.000006 12 Atom -0.000510 0.000724 -0.000148 13 Atom 0.000192 0.000159 0.000030 14 Atom -0.000289 -0.000470 0.000122 15 Atom 0.004988 0.003534 0.004271 16 Atom 0.001830 0.001138 0.005822 17 Atom 0.003063 0.001374 0.001668 18 Atom 0.003347 0.004489 0.004704 19 Atom -0.911357 0.709369 -0.825086 20 Atom -1.678552 1.280849 -1.450736 21 Atom 0.001726 -0.000501 -0.000337 22 Atom 0.000973 -0.000217 -0.000109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.867 -1.023 -0.956 0.0454 0.3711 0.9275 1 H(1) Bbb -0.0050 -2.651 -0.946 -0.884 0.9987 -0.0385 -0.0335 Bcc 0.0103 5.518 1.969 1.841 0.0233 0.9278 -0.3723 Baa -0.0153 -2.059 -0.735 -0.687 0.8327 -0.5331 -0.1494 2 C(13) Bbb -0.0055 -0.733 -0.261 -0.244 0.5307 0.6916 0.4900 Bcc 0.0208 2.791 0.996 0.931 -0.1579 -0.4874 0.8588 Baa -0.0090 -4.790 -1.709 -1.598 0.8995 -0.3949 0.1869 3 H(1) Bbb -0.0059 -3.170 -1.131 -1.057 0.1399 0.6657 0.7330 Bcc 0.0149 7.959 2.840 2.655 -0.4139 -0.6332 0.6540 Baa -0.0037 -1.970 -0.703 -0.657 0.6969 -0.6771 -0.2363 4 H(1) Bbb -0.0027 -1.456 -0.520 -0.486 0.4027 0.0968 0.9102 Bcc 0.0064 3.426 1.222 1.143 0.5934 0.7295 -0.3401 Baa -0.0077 -1.029 -0.367 -0.343 -0.5164 0.5923 0.6185 5 C(13) Bbb -0.0068 -0.913 -0.326 -0.304 0.4141 -0.4595 0.7858 Bcc 0.0145 1.942 0.693 0.648 0.7496 0.6619 -0.0080 Baa -0.0149 -1.994 -0.711 -0.665 0.0534 -0.4449 0.8940 6 C(13) Bbb -0.0049 -0.654 -0.233 -0.218 0.3551 0.8452 0.3994 Bcc 0.0197 2.647 0.945 0.883 0.9333 -0.2961 -0.2031 Baa -0.0073 -3.913 -1.396 -1.305 -0.3504 -0.3874 0.8527 7 H(1) Bbb -0.0065 -3.493 -1.246 -1.165 -0.0013 0.9106 0.4132 Bcc 0.0139 7.406 2.643 2.471 0.9366 -0.1437 0.3195 Baa -0.0074 -3.960 -1.413 -1.321 -0.1696 0.8742 -0.4549 8 H(1) Bbb -0.0051 -2.740 -0.978 -0.914 0.2088 0.4830 0.8504 Bcc 0.0126 6.700 2.391 2.235 0.9631 0.0493 -0.2645 Baa -0.0018 -0.244 -0.087 -0.081 -0.1925 0.8882 -0.4172 9 C(13) Bbb -0.0017 -0.222 -0.079 -0.074 -0.0523 0.4153 0.9082 Bcc 0.0035 0.466 0.166 0.155 0.9799 0.1967 -0.0335 Baa -0.0017 -0.914 -0.326 -0.305 -0.1791 -0.3462 0.9209 10 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 -0.4233 0.8721 0.2456 Bcc 0.0034 1.802 0.643 0.601 0.8881 0.3459 0.3027 Baa -0.0015 -0.206 -0.073 -0.069 -0.0683 -0.1251 0.9898 11 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.1197 0.9839 0.1326 Bcc 0.0028 0.376 0.134 0.125 0.9905 -0.1276 0.0522 Baa -0.0012 -0.625 -0.223 -0.208 -0.1363 0.4221 0.8962 12 H(1) Bbb -0.0011 -0.582 -0.208 -0.194 0.2365 0.8924 -0.3843 Bcc 0.0023 1.207 0.431 0.403 0.9620 -0.1596 0.2215 Baa -0.0007 -0.381 -0.136 -0.127 -0.0416 -0.3335 0.9418 13 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.1149 0.9380 0.3270 Bcc 0.0014 0.737 0.263 0.246 0.9925 0.0947 0.0773 Baa -0.0012 -0.640 -0.228 -0.214 -0.0269 0.7544 -0.6559 14 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.1682 0.6502 0.7409 Bcc 0.0022 1.195 0.426 0.399 0.9854 -0.0904 -0.1444 Baa -0.0057 -0.766 -0.273 -0.255 -0.5143 -0.1104 0.8505 15 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.6947 -0.6350 0.3378 Bcc 0.0095 1.273 0.454 0.425 0.5028 0.7646 0.4033 Baa -0.0050 -2.645 -0.944 -0.882 0.8266 0.1481 -0.5430 16 H(1) Bbb -0.0046 -2.481 -0.885 -0.827 0.5424 -0.4672 0.6982 Bcc 0.0096 5.126 1.829 1.710 0.1503 0.8717 0.4665 Baa -0.0026 -1.371 -0.489 -0.457 -0.5517 0.0675 0.8313 17 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 -0.6174 0.6370 -0.4615 Bcc 0.0048 2.576 0.919 0.859 0.5607 0.7679 0.3098 Baa -0.0044 -2.340 -0.835 -0.781 0.7227 0.1916 -0.6641 18 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 -0.4812 0.8292 -0.2844 Bcc 0.0086 4.615 1.647 1.539 0.4962 0.5250 0.6915 Baa -0.8767 63.435 22.635 21.159 -0.0882 0.5551 0.8271 19 O(17) Bbb -0.7828 56.641 20.211 18.893 0.8095 0.5238 -0.2652 Bcc 1.6594 -120.075 -42.846 -40.053 -0.5805 0.6461 -0.4956 Baa -1.5182 109.853 39.198 36.643 0.2114 0.7088 0.6730 20 O(17) Bbb -1.4717 106.492 37.999 35.522 0.7859 0.2861 -0.5482 Bcc 2.9899 -216.345 -77.197 -72.165 -0.5811 0.6448 -0.4966 Baa -0.0015 0.108 0.039 0.036 -0.3398 0.8004 0.4939 21 O(17) Bbb -0.0013 0.097 0.035 0.032 0.3429 -0.3836 0.8575 Bcc 0.0028 -0.205 -0.073 -0.068 0.8758 0.4607 -0.1441 Baa -0.0008 -0.444 -0.158 -0.148 0.0048 0.2080 0.9781 22 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 -0.4513 0.8733 -0.1835 Bcc 0.0017 0.882 0.315 0.294 0.8924 0.4405 -0.0981 --------------------------------------------------------------------------------- 1\1\GINC-NODE214\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.044395 3361,1.6643167151,-1.0480167282\C,-1.1530020888,1.0456278778,-1.152575 0825\H,-1.3057748077,0.3419782026,-1.9686323733\H,-0.3008060921,1.6764 059901,-1.3917220236\C,-0.8772573562,0.2971941989,0.1378713009\C,0.327 4542407,-0.6465723177,0.0571853044\H,0.1992225444,-1.4097225718,0.8274 762982\H,0.3145324958,-1.157492843,-0.9063508747\C,1.6965660568,-0.018 9682167,0.2724389311\H,1.7254827475,0.4347050137,1.2704623966\C,2.7922 647673,-1.0700485764,0.18689465\H,2.6540710577,-1.8374253074,0.9487618 51\H,3.7737508068,-0.6184242604,0.343811288\H,2.7843916863,-1.54576779 9,-0.7941411906\C,-0.8341127015,1.2233403176,1.338553754\H,-1.78953468 29,1.7342553184,1.450003344\H,-0.0597672889,1.974606386,1.1932674354\H ,-0.6253948197,0.6734541004,2.2564359485\O,-2.0624997742,-0.5496284983 ,0.42828812\O,-2.2826917856,-1.4534535561,-0.4762596092\O,1.8863128372 ,0.9970191913,-0.7048147603\H,2.7772654934,1.3379466351,-0.6250019796\ \Version=EM64L-G09RevD.01\State=2-A\HF=-462.0504664\S2=0.754651\S2-1=0 .\S2A=0.750014\RMSD=8.931e-09\RMSF=6.266e-06\Dipole=1.3946216,0.612234 5,0.4851125\Quadrupole=0.3806804,-0.3703761,-0.0103043,-2.8673919,0.67 88773,0.0396452\PG=C01 [X(C6H13O3)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 4 days 16 hours 19 minutes 39.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 20:44:59 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r16.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0443953361,1.6643167151,-1.0480167282 C,0,-1.1530020888,1.0456278778,-1.1525750825 H,0,-1.3057748077,0.3419782026,-1.9686323733 H,0,-0.3008060921,1.6764059901,-1.3917220236 C,0,-0.8772573562,0.2971941989,0.1378713009 C,0,0.3274542407,-0.6465723177,0.0571853044 H,0,0.1992225444,-1.4097225718,0.8274762982 H,0,0.3145324958,-1.157492843,-0.9063508747 C,0,1.6965660568,-0.0189682167,0.2724389311 H,0,1.7254827475,0.4347050137,1.2704623966 C,0,2.7922647673,-1.0700485764,0.18689465 H,0,2.6540710577,-1.8374253074,0.948761851 H,0,3.7737508068,-0.6184242604,0.343811288 H,0,2.7843916863,-1.545767799,-0.7941411906 C,0,-0.8341127015,1.2233403176,1.338553754 H,0,-1.7895346829,1.7342553184,1.450003344 H,0,-0.0597672889,1.974606386,1.1932674354 H,0,-0.6253948197,0.6734541004,2.2564359485 O,0,-2.0624997742,-0.5496284983,0.42828812 O,0,-2.2826917856,-1.4534535561,-0.4762596092 O,0,1.8863128372,0.9970191913,-0.7048147603 H,0,2.7772654934,1.3379466351,-0.6250019796 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.517 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4853 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5214 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5207 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4224 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2975 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9573 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9105 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.4435 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3068 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6817 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1437 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3274 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.6985 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.1627 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.6104 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.2843 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.6472 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.4747 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5156 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0068 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.4828 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1234 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.1092 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2012 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.8524 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8122 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 108.511 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5489 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.0406 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.0337 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.8473 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7162 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3023 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.7407 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.7098 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4396 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.0248 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.6284 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.3404 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2941 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5664 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.9218 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.3433 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.7387 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 177.4511 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -52.3884 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 59.5744 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 57.198 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -172.6415 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -60.6787 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -62.1563 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 68.0042 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 179.967 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -156.7999 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -40.9981 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 83.0746 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 73.6018 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -170.5964 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -46.5238 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -38.3685 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 77.4333 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -158.494 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 60.1566 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -58.8353 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) -179.4303 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -169.4704 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 71.5377 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -49.0573 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -54.9747 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.9666 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 65.4384 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 62.7959 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -59.551 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -178.807 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 59.8035 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 179.1046 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -58.7422 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -60.5393 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.7617 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -179.0851 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -176.2236 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -56.9225 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 65.2306 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -60.3593 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.8719 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 60.0961 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 59.1241 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -60.3884 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.5795 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 178.9727 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 59.4602 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -60.5719 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -174.7661 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 66.8072 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -52.748 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 -2.044395 1.664317 -1.048017 2 6 0 -1.153002 1.045628 -1.152575 3 1 0 -1.305775 0.341978 -1.968632 4 1 0 -0.300806 1.676406 -1.391722 5 6 0 -0.877257 0.297194 0.137871 6 6 0 0.327454 -0.646572 0.057185 7 1 0 0.199223 -1.409723 0.827476 8 1 0 0.314532 -1.157493 -0.906351 9 6 0 1.696566 -0.018968 0.272439 10 1 0 1.725483 0.434705 1.270462 11 6 0 2.792265 -1.070049 0.186895 12 1 0 2.654071 -1.837425 0.948762 13 1 0 3.773751 -0.618424 0.343811 14 1 0 2.784392 -1.545768 -0.794141 15 6 0 -0.834113 1.223340 1.338554 16 1 0 -1.789535 1.734255 1.450003 17 1 0 -0.059767 1.974606 1.193267 18 1 0 -0.625395 0.673454 2.256436 19 8 0 -2.062500 -0.549628 0.428288 20 8 0 -2.282692 -1.453454 -0.476260 21 8 0 1.886313 0.997019 -0.704815 22 1 0 2.777265 1.337947 -0.625002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090087 0.000000 3 H 1.772476 1.088307 0.000000 4 H 1.777184 1.086881 1.767338 0.000000 5 C 2.153501 1.517050 2.150114 2.138733 0.000000 6 C 3.491039 2.553197 2.783632 2.808963 1.532493 7 H 4.242760 3.431889 3.626527 3.833935 2.132587 8 H 3.680655 2.658576 2.449949 2.940274 2.151018 9 C 4.309506 3.359177 3.763872 3.103743 2.596658 10 H 4.593394 3.811825 4.437213 3.568598 2.841818 11 C 5.691664 4.672836 4.840872 4.427429 3.916267 12 H 6.190711 5.217415 5.379718 5.153268 4.205285 13 H 6.403040 5.411205 5.663157 4.988019 4.744749 14 H 5.803988 4.727248 4.655371 4.500883 4.203907 15 C 2.712003 2.517736 3.454959 2.818526 1.516986 16 H 2.511961 2.766369 3.722839 3.208592 2.149206 17 H 3.009715 2.749753 3.770361 2.613273 2.143796 18 H 3.730252 3.469617 4.292318 3.797411 2.166408 19 O 2.661082 2.423047 2.666988 3.372126 1.485345 20 O 3.178708 2.824714 2.530834 3.816014 2.327482 21 O 4.001692 3.072505 3.495102 2.391003 2.972742 22 H 4.851172 3.976278 4.412314 3.190132 3.875652 6 7 8 9 10 6 C 0.000000 7 H 1.091874 0.000000 8 H 1.090692 1.755868 0.000000 9 C 1.521410 2.117617 2.143782 0.000000 10 H 2.143755 2.434670 3.043746 1.096680 0.000000 11 C 2.504286 2.692506 2.709611 1.520738 2.139258 12 H 2.761555 2.494779 3.062220 2.163565 2.475549 13 H 3.458310 3.692877 3.717485 2.163132 2.482572 14 H 2.751336 3.054710 2.502709 2.156867 3.050598 15 C 2.547100 2.874370 3.468047 3.014012 2.679200 16 H 3.477057 3.771908 4.282722 4.075948 3.751855 17 H 2.882915 3.413878 3.789267 2.811934 2.358892 18 H 2.736256 2.657357 3.773467 3.131644 2.560424 19 O 2.420536 2.452448 2.793035 3.799535 4.003371 20 O 2.783610 2.803844 2.649178 4.295671 4.762525 21 O 2.389995 3.314603 2.674515 1.422413 2.060045 22 H 3.225720 4.038030 3.517304 1.953082 2.348378 11 12 13 14 15 11 C 0.000000 12 H 1.090140 0.000000 13 H 1.091743 1.762275 0.000000 14 H 1.090322 1.771936 1.770235 0.000000 15 C 4.442585 4.657000 5.061029 5.030897 0.000000 16 H 5.518374 5.723092 6.140758 6.059335 1.089168 17 H 4.291480 4.685754 4.705448 4.942881 1.088632 18 H 4.359266 4.332369 4.967853 5.085038 1.090159 19 O 4.888542 4.916844 5.837267 5.096958 2.341140 20 O 5.132442 5.152645 6.168491 5.077884 3.543608 21 O 2.426657 3.370140 2.696608 2.698201 3.409881 22 H 2.541228 3.546110 2.399785 2.888679 4.112267 16 17 18 19 20 16 H 0.000000 17 H 1.765156 0.000000 18 H 1.769422 1.772924 0.000000 19 O 2.516851 3.311781 2.627418 0.000000 20 O 3.757018 4.413650 3.839010 1.297533 0.000000 21 O 4.324189 2.888879 3.896457 4.389665 4.841245 22 H 5.031736 3.429314 4.508030 5.300537 5.780762 21 22 21 O 0.000000 22 H 0.957287 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 -2.042549 1.672601 -1.045756 2 6 0 -1.154045 1.050483 -1.154475 3 1 0 -1.312146 0.349493 -1.971806 4 1 0 -0.299946 1.678312 -1.394591 5 6 0 -0.877605 0.297723 0.133304 6 6 0 0.322933 -0.650827 0.046729 7 1 0 0.193806 -1.415342 0.815516 8 1 0 0.305047 -1.159305 -0.918019 9 6 0 1.695269 -0.029439 0.259472 10 1 0 1.729013 0.421641 1.258519 11 6 0 2.786335 -1.084838 0.168098 12 1 0 2.647204 -1.853517 0.928480 13 1 0 3.770147 -0.637676 0.323220 14 1 0 2.773593 -1.558093 -0.814078 15 6 0 -0.827073 1.220710 1.336129 16 1 0 -1.780032 1.735304 1.451663 17 1 0 -0.050046 1.969116 1.190400 18 1 0 -0.617933 0.667694 2.252033 19 8 0 -2.065493 -0.544894 0.425143 20 8 0 -2.292104 -1.445559 -0.480970 21 8 0 1.886349 0.988167 -0.715835 22 1 0 2.778942 1.325199 -0.637822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4837399 1.0190654 0.9177381 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 506.7846225809 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 = 506.7695873466 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050466436 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12387516D+03 **** Warning!!: The largest beta MO coefficient is 0.12142158D+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= 6.58D+01 9.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.59D+00 3.20D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.83D-01 7.42D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.63D-03 8.34D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.12D-05 7.52D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.33D-07 8.04D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 5.68D-09 6.01D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 5.89D-11 4.55D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.22D-13 4.88D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 8.13D-15 5.18D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 9.67D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 507 with 69 vectors. Isotropic polarizability for W= 0.000000 88.63 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 -- -19.35992 -19.31040 -19.26441 -10.35831 -10.35093 Alpha occ. eigenvalues -- -10.29074 -10.28646 -10.28438 -10.27151 -1.29620 Alpha occ. eigenvalues -- -1.14088 -0.98731 -0.89814 -0.85897 -0.80066 Alpha occ. eigenvalues -- -0.79766 -0.71497 -0.65816 -0.62159 -0.60399 Alpha occ. eigenvalues -- -0.58878 -0.57633 -0.54683 -0.53328 -0.51562 Alpha occ. eigenvalues -- -0.50983 -0.48818 -0.47916 -0.46916 -0.46123 Alpha occ. eigenvalues -- -0.45702 -0.43653 -0.42564 -0.41505 -0.37412 Alpha occ. eigenvalues -- -0.35379 -0.35172 Alpha virt. eigenvalues -- 0.02362 0.03452 0.03763 0.04089 0.05212 Alpha virt. eigenvalues -- 0.05242 0.05815 0.05952 0.06601 0.07561 Alpha virt. eigenvalues -- 0.07830 0.08146 0.09321 0.10175 0.10260 Alpha virt. eigenvalues -- 0.10896 0.11105 0.11768 0.12381 0.12860 Alpha virt. eigenvalues -- 0.13345 0.13470 0.14036 0.14173 0.14578 Alpha virt. eigenvalues -- 0.15054 0.15193 0.15524 0.16049 0.16999 Alpha virt. eigenvalues -- 0.17390 0.17588 0.18379 0.18537 0.18873 Alpha virt. eigenvalues -- 0.19410 0.20332 0.20552 0.21397 0.22098 Alpha virt. eigenvalues -- 0.22365 0.22770 0.23596 0.23787 0.23958 Alpha virt. eigenvalues -- 0.24939 0.25113 0.25563 0.26080 0.26771 Alpha virt. eigenvalues -- 0.27211 0.27719 0.28218 0.28533 0.29037 Alpha virt. eigenvalues -- 0.29346 0.29616 0.29868 0.31066 0.31255 Alpha virt. eigenvalues -- 0.31748 0.31931 0.33020 0.33356 0.33939 Alpha virt. eigenvalues -- 0.34207 0.34876 0.35207 0.35480 0.35864 Alpha virt. eigenvalues -- 0.36290 0.36945 0.37083 0.37232 0.37902 Alpha virt. eigenvalues -- 0.38283 0.38623 0.39011 0.40031 0.40403 Alpha virt. eigenvalues -- 0.40850 0.41021 0.41537 0.41660 0.42138 Alpha virt. eigenvalues -- 0.42672 0.42857 0.43322 0.43614 0.43844 Alpha virt. eigenvalues -- 0.44796 0.45300 0.45550 0.46151 0.46380 Alpha virt. eigenvalues -- 0.46712 0.47442 0.48257 0.48934 0.49094 Alpha virt. eigenvalues -- 0.49622 0.50139 0.50389 0.50899 0.51071 Alpha virt. eigenvalues -- 0.51719 0.52288 0.52570 0.52729 0.53571 Alpha virt. eigenvalues -- 0.54329 0.54964 0.55393 0.56012 0.56161 Alpha virt. eigenvalues -- 0.56696 0.57393 0.57738 0.58843 0.59286 Alpha virt. eigenvalues -- 0.60108 0.60222 0.61086 0.61254 0.62072 Alpha virt. eigenvalues -- 0.62833 0.63647 0.63954 0.64139 0.65167 Alpha virt. eigenvalues -- 0.65901 0.66442 0.67328 0.67688 0.68172 Alpha virt. eigenvalues -- 0.69080 0.69356 0.70403 0.70769 0.72292 Alpha virt. eigenvalues -- 0.72351 0.73313 0.73830 0.74181 0.74396 Alpha virt. eigenvalues -- 0.74856 0.75991 0.76975 0.77426 0.77855 Alpha virt. eigenvalues -- 0.78630 0.78710 0.79240 0.79370 0.80579 Alpha virt. eigenvalues -- 0.81322 0.82213 0.82663 0.82845 0.84312 Alpha virt. eigenvalues -- 0.85181 0.85569 0.85828 0.85928 0.86762 Alpha virt. eigenvalues -- 0.87777 0.88457 0.89061 0.89685 0.90106 Alpha virt. eigenvalues -- 0.90575 0.90992 0.91933 0.92389 0.92669 Alpha virt. eigenvalues -- 0.93003 0.93398 0.93782 0.94513 0.94717 Alpha virt. eigenvalues -- 0.95780 0.96548 0.96733 0.96858 0.98113 Alpha virt. eigenvalues -- 0.99142 1.00209 1.01176 1.01462 1.02044 Alpha virt. eigenvalues -- 1.02468 1.02732 1.03193 1.03718 1.04132 Alpha virt. eigenvalues -- 1.05179 1.06075 1.06618 1.06953 1.07772 Alpha virt. eigenvalues -- 1.08603 1.09057 1.09162 1.09726 1.10290 Alpha virt. eigenvalues -- 1.10700 1.11580 1.12302 1.13421 1.14484 Alpha virt. eigenvalues -- 1.15300 1.15681 1.15775 1.16411 1.17720 Alpha virt. eigenvalues -- 1.18489 1.19047 1.19436 1.19869 1.20691 Alpha virt. eigenvalues -- 1.21307 1.21887 1.22017 1.23691 1.24286 Alpha virt. eigenvalues -- 1.25077 1.25431 1.26357 1.27018 1.27388 Alpha virt. eigenvalues -- 1.28307 1.29063 1.30895 1.31262 1.31812 Alpha virt. eigenvalues -- 1.32468 1.33000 1.34166 1.35067 1.36309 Alpha virt. eigenvalues -- 1.36618 1.37450 1.38286 1.38770 1.39555 Alpha virt. eigenvalues -- 1.40383 1.41118 1.41512 1.41857 1.42095 Alpha virt. eigenvalues -- 1.42851 1.44162 1.45178 1.45631 1.46685 Alpha virt. eigenvalues -- 1.47170 1.47604 1.48445 1.49403 1.50867 Alpha virt. eigenvalues -- 1.51127 1.51838 1.52168 1.53246 1.53645 Alpha virt. eigenvalues -- 1.54642 1.54787 1.56267 1.57027 1.57694 Alpha virt. eigenvalues -- 1.58169 1.58571 1.59314 1.59830 1.60722 Alpha virt. eigenvalues -- 1.61435 1.61702 1.62924 1.62993 1.63781 Alpha virt. eigenvalues -- 1.64182 1.64590 1.65529 1.66425 1.66820 Alpha virt. eigenvalues -- 1.67591 1.67685 1.68217 1.69492 1.69826 Alpha virt. eigenvalues -- 1.71195 1.71489 1.72351 1.72561 1.73310 Alpha virt. eigenvalues -- 1.74826 1.75419 1.75942 1.77033 1.77488 Alpha virt. eigenvalues -- 1.78136 1.78531 1.79032 1.79547 1.80717 Alpha virt. eigenvalues -- 1.81219 1.81856 1.83954 1.84030 1.84683 Alpha virt. eigenvalues -- 1.85451 1.85764 1.87254 1.87921 1.89149 Alpha virt. eigenvalues -- 1.89565 1.91770 1.92235 1.92897 1.93971 Alpha virt. eigenvalues -- 1.94488 1.95422 1.96266 1.96494 1.98853 Alpha virt. eigenvalues -- 1.99170 1.99647 2.00909 2.01824 2.03016 Alpha virt. eigenvalues -- 2.03585 2.04452 2.05683 2.06827 2.07133 Alpha virt. eigenvalues -- 2.08210 2.08836 2.09687 2.09990 2.11595 Alpha virt. eigenvalues -- 2.11801 2.12355 2.13127 2.15133 2.15531 Alpha virt. eigenvalues -- 2.15860 2.16477 2.17555 2.19883 2.20497 Alpha virt. eigenvalues -- 2.21521 2.22927 2.23717 2.24217 2.24710 Alpha virt. eigenvalues -- 2.25813 2.26835 2.28040 2.29484 2.30837 Alpha virt. eigenvalues -- 2.31691 2.32663 2.34347 2.35724 2.36341 Alpha virt. eigenvalues -- 2.37346 2.38276 2.38434 2.39180 2.40575 Alpha virt. eigenvalues -- 2.42054 2.44812 2.45386 2.47058 2.47997 Alpha virt. eigenvalues -- 2.49124 2.50434 2.53709 2.54635 2.56698 Alpha virt. eigenvalues -- 2.57076 2.58245 2.61308 2.61750 2.62054 Alpha virt. eigenvalues -- 2.62916 2.65380 2.68564 2.69762 2.70548 Alpha virt. eigenvalues -- 2.73081 2.74125 2.76459 2.77400 2.81017 Alpha virt. eigenvalues -- 2.83620 2.85373 2.86637 2.88845 2.89770 Alpha virt. eigenvalues -- 2.93505 2.94660 2.96426 2.98391 3.01305 Alpha virt. eigenvalues -- 3.02163 3.03806 3.05877 3.06614 3.07012 Alpha virt. eigenvalues -- 3.11548 3.12278 3.16926 3.19742 3.20616 Alpha virt. eigenvalues -- 3.22534 3.26083 3.27167 3.29335 3.30691 Alpha virt. eigenvalues -- 3.32360 3.32440 3.34511 3.35742 3.36967 Alpha virt. eigenvalues -- 3.39581 3.40267 3.41354 3.43323 3.43967 Alpha virt. eigenvalues -- 3.45548 3.46360 3.46697 3.48440 3.49171 Alpha virt. eigenvalues -- 3.51795 3.52251 3.53427 3.53734 3.54373 Alpha virt. eigenvalues -- 3.55413 3.57354 3.58069 3.58639 3.59672 Alpha virt. eigenvalues -- 3.60596 3.62031 3.62412 3.65201 3.65396 Alpha virt. eigenvalues -- 3.67051 3.67900 3.68506 3.69782 3.70413 Alpha virt. eigenvalues -- 3.71020 3.71917 3.72577 3.73362 3.74303 Alpha virt. eigenvalues -- 3.75669 3.77176 3.78234 3.79510 3.79891 Alpha virt. eigenvalues -- 3.82127 3.82991 3.83757 3.86112 3.87667 Alpha virt. eigenvalues -- 3.88342 3.89958 3.90769 3.91757 3.91932 Alpha virt. eigenvalues -- 3.93461 3.94505 3.95956 3.97134 3.97830 Alpha virt. eigenvalues -- 3.98244 4.00455 4.01179 4.03296 4.03769 Alpha virt. eigenvalues -- 4.05280 4.05613 4.06195 4.07074 4.08588 Alpha virt. eigenvalues -- 4.09133 4.10748 4.12310 4.13413 4.13714 Alpha virt. eigenvalues -- 4.15264 4.17293 4.17811 4.19541 4.21308 Alpha virt. eigenvalues -- 4.23353 4.23949 4.25549 4.25699 4.27418 Alpha virt. eigenvalues -- 4.28448 4.29486 4.30202 4.32169 4.33147 Alpha virt. eigenvalues -- 4.35914 4.37394 4.38309 4.40761 4.43315 Alpha virt. eigenvalues -- 4.44658 4.46913 4.48264 4.49130 4.49686 Alpha virt. eigenvalues -- 4.51260 4.51854 4.53171 4.53724 4.54696 Alpha virt. eigenvalues -- 4.57406 4.58078 4.59220 4.60513 4.61525 Alpha virt. eigenvalues -- 4.61754 4.64082 4.64224 4.65949 4.67780 Alpha virt. eigenvalues -- 4.68666 4.69902 4.70960 4.73104 4.74383 Alpha virt. eigenvalues -- 4.75036 4.77562 4.79251 4.80098 4.81335 Alpha virt. eigenvalues -- 4.83120 4.84541 4.85783 4.86938 4.89099 Alpha virt. eigenvalues -- 4.90028 4.92009 4.93181 4.93775 4.94923 Alpha virt. eigenvalues -- 4.96989 4.98509 5.00902 5.02257 5.04375 Alpha virt. eigenvalues -- 5.05072 5.06140 5.07728 5.09040 5.10705 Alpha virt. eigenvalues -- 5.13138 5.13438 5.14972 5.15979 5.16634 Alpha virt. eigenvalues -- 5.18041 5.19625 5.20994 5.21623 5.24557 Alpha virt. eigenvalues -- 5.25571 5.26147 5.28235 5.29647 5.30254 Alpha virt. eigenvalues -- 5.32183 5.34034 5.34829 5.36703 5.36923 Alpha virt. eigenvalues -- 5.39926 5.41127 5.42871 5.46581 5.47731 Alpha virt. eigenvalues -- 5.49144 5.50537 5.51657 5.53979 5.55739 Alpha virt. eigenvalues -- 5.57265 5.58584 5.60461 5.61762 5.66012 Alpha virt. eigenvalues -- 5.67710 5.70434 5.74399 5.79707 5.82391 Alpha virt. eigenvalues -- 5.85150 5.86197 5.89436 5.90235 5.92378 Alpha virt. eigenvalues -- 5.94145 5.95530 5.95800 5.97147 5.99271 Alpha virt. eigenvalues -- 6.02225 6.04687 6.07080 6.08900 6.10731 Alpha virt. eigenvalues -- 6.13303 6.13896 6.25976 6.29925 6.32133 Alpha virt. eigenvalues -- 6.34207 6.41423 6.43888 6.47376 6.53134 Alpha virt. eigenvalues -- 6.55127 6.56178 6.58247 6.60349 6.64113 Alpha virt. eigenvalues -- 6.65768 6.66743 6.67242 6.68059 6.70102 Alpha virt. eigenvalues -- 6.72651 6.74600 6.77289 6.80861 6.83959 Alpha virt. eigenvalues -- 6.87032 6.93925 7.00794 7.01432 7.07200 Alpha virt. eigenvalues -- 7.08257 7.18757 7.20860 7.21083 7.21909 Alpha virt. eigenvalues -- 7.28581 7.35280 7.37293 7.43685 7.47685 Alpha virt. eigenvalues -- 7.52363 7.65447 7.85232 7.93355 8.03546 Alpha virt. eigenvalues -- 8.30582 8.41397 13.78950 15.75754 16.29622 Alpha virt. eigenvalues -- 17.57498 17.84624 18.05547 18.14072 18.73121 Alpha virt. eigenvalues -- 19.86474 Beta occ. eigenvalues -- -19.35079 -19.29374 -19.26441 -10.35865 -10.35095 Beta occ. eigenvalues -- -10.29056 -10.28645 -10.28438 -10.27131 -1.26746 Beta occ. eigenvalues -- -1.14088 -0.96682 -0.88962 -0.84562 -0.79992 Beta occ. eigenvalues -- -0.79671 -0.71234 -0.65022 -0.62137 -0.59465 Beta occ. eigenvalues -- -0.56876 -0.56110 -0.53846 -0.51578 -0.51069 Beta occ. eigenvalues -- -0.49825 -0.48598 -0.47286 -0.46857 -0.45637 Beta occ. eigenvalues -- -0.45201 -0.43082 -0.42353 -0.40712 -0.37339 Beta occ. eigenvalues -- -0.33510 Beta virt. eigenvalues -- -0.01995 0.02365 0.03452 0.03770 0.04111 Beta virt. eigenvalues -- 0.05222 0.05255 0.05857 0.05943 0.06643 Beta virt. eigenvalues -- 0.07567 0.07837 0.08225 0.09345 0.10190 Beta virt. eigenvalues -- 0.10266 0.10921 0.11146 0.11776 0.12394 Beta virt. eigenvalues -- 0.12884 0.13377 0.13585 0.14053 0.14262 Beta virt. eigenvalues -- 0.14591 0.15045 0.15246 0.15593 0.16173 Beta virt. eigenvalues -- 0.17045 0.17435 0.17684 0.18429 0.18615 Beta virt. eigenvalues -- 0.18975 0.19436 0.20383 0.20589 0.21472 Beta virt. eigenvalues -- 0.22193 0.22585 0.22938 0.23695 0.23849 Beta virt. eigenvalues -- 0.24021 0.25056 0.25464 0.25720 0.26186 Beta virt. eigenvalues -- 0.26830 0.27254 0.27900 0.28287 0.28649 Beta virt. eigenvalues -- 0.29109 0.29606 0.29791 0.29907 0.31206 Beta virt. eigenvalues -- 0.31277 0.31881 0.32142 0.33086 0.33386 Beta virt. eigenvalues -- 0.33949 0.34227 0.34926 0.35235 0.35501 Beta virt. eigenvalues -- 0.35890 0.36297 0.36962 0.37119 0.37268 Beta virt. eigenvalues -- 0.37932 0.38305 0.38633 0.39068 0.40063 Beta virt. eigenvalues -- 0.40427 0.40893 0.41040 0.41545 0.41695 Beta virt. eigenvalues -- 0.42194 0.42689 0.42897 0.43410 0.43633 Beta virt. eigenvalues -- 0.43874 0.44834 0.45322 0.45608 0.46171 Beta virt. eigenvalues -- 0.46401 0.46745 0.47457 0.48298 0.48960 Beta virt. eigenvalues -- 0.49108 0.49663 0.50172 0.50408 0.50932 Beta virt. eigenvalues -- 0.51108 0.51746 0.52306 0.52579 0.52737 Beta virt. eigenvalues -- 0.53595 0.54352 0.54985 0.55438 0.56033 Beta virt. eigenvalues -- 0.56177 0.56706 0.57414 0.57776 0.58866 Beta virt. eigenvalues -- 0.59336 0.60138 0.60258 0.61123 0.61309 Beta virt. eigenvalues -- 0.62090 0.62873 0.63686 0.64045 0.64185 Beta virt. eigenvalues -- 0.65190 0.66001 0.66523 0.67359 0.67794 Beta virt. eigenvalues -- 0.68263 0.69131 0.69425 0.70445 0.70805 Beta virt. eigenvalues -- 0.72316 0.72408 0.73344 0.73896 0.74255 Beta virt. eigenvalues -- 0.74432 0.74958 0.76023 0.77007 0.77465 Beta virt. eigenvalues -- 0.77969 0.78664 0.78738 0.79396 0.79591 Beta virt. eigenvalues -- 0.80695 0.81379 0.82239 0.82671 0.83010 Beta virt. eigenvalues -- 0.84442 0.85224 0.85599 0.85895 0.86018 Beta virt. eigenvalues -- 0.86782 0.87837 0.88533 0.89110 0.89718 Beta virt. eigenvalues -- 0.90244 0.90638 0.90999 0.92066 0.92396 Beta virt. eigenvalues -- 0.92723 0.93054 0.93457 0.93961 0.94620 Beta virt. eigenvalues -- 0.94754 0.95806 0.96598 0.96788 0.96946 Beta virt. eigenvalues -- 0.98245 0.99174 1.00318 1.01216 1.01502 Beta virt. eigenvalues -- 1.02093 1.02580 1.02821 1.03234 1.03771 Beta virt. eigenvalues -- 1.04221 1.05420 1.06119 1.06663 1.06992 Beta virt. eigenvalues -- 1.07854 1.08683 1.09121 1.09186 1.09808 Beta virt. eigenvalues -- 1.10384 1.10749 1.11591 1.12391 1.13451 Beta virt. eigenvalues -- 1.14519 1.15342 1.15717 1.15777 1.16425 Beta virt. eigenvalues -- 1.17730 1.18560 1.19072 1.19497 1.19895 Beta virt. eigenvalues -- 1.20704 1.21361 1.22034 1.22037 1.23708 Beta virt. eigenvalues -- 1.24346 1.25103 1.25481 1.26426 1.27076 Beta virt. eigenvalues -- 1.27399 1.28353 1.29100 1.30934 1.31332 Beta virt. eigenvalues -- 1.31949 1.32505 1.33035 1.34177 1.35097 Beta virt. eigenvalues -- 1.36360 1.36654 1.37484 1.38366 1.38817 Beta virt. eigenvalues -- 1.39584 1.40586 1.41191 1.41556 1.41888 Beta virt. eigenvalues -- 1.42271 1.42956 1.44264 1.45212 1.45852 Beta virt. eigenvalues -- 1.46816 1.47561 1.47666 1.48607 1.49428 Beta virt. eigenvalues -- 1.50916 1.51155 1.51897 1.52232 1.53290 Beta virt. eigenvalues -- 1.53747 1.54754 1.54822 1.56360 1.57116 Beta virt. eigenvalues -- 1.57764 1.58239 1.58614 1.59418 1.59918 Beta virt. eigenvalues -- 1.60751 1.61472 1.61782 1.62971 1.63035 Beta virt. eigenvalues -- 1.63825 1.64233 1.64661 1.65592 1.66482 Beta virt. eigenvalues -- 1.66859 1.67628 1.67703 1.68239 1.69630 Beta virt. eigenvalues -- 1.69946 1.71254 1.71584 1.72440 1.72612 Beta virt. eigenvalues -- 1.73351 1.74867 1.75503 1.75987 1.77149 Beta virt. eigenvalues -- 1.77553 1.78210 1.78612 1.79139 1.79622 Beta virt. eigenvalues -- 1.80815 1.81396 1.81948 1.84018 1.84116 Beta virt. eigenvalues -- 1.84715 1.85476 1.85823 1.87279 1.88031 Beta virt. eigenvalues -- 1.89265 1.89590 1.91843 1.92328 1.92988 Beta virt. eigenvalues -- 1.94055 1.94549 1.95548 1.96337 1.96653 Beta virt. eigenvalues -- 1.99057 1.99273 1.99755 2.01051 2.02115 Beta virt. eigenvalues -- 2.03208 2.03687 2.04632 2.05893 2.06982 Beta virt. eigenvalues -- 2.07476 2.08421 2.08885 2.09782 2.10120 Beta virt. eigenvalues -- 2.11664 2.11968 2.12484 2.13424 2.15348 Beta virt. eigenvalues -- 2.15646 2.16271 2.16599 2.17794 2.20046 Beta virt. eigenvalues -- 2.20944 2.22209 2.23211 2.23997 2.24442 Beta virt. eigenvalues -- 2.24917 2.26160 2.27131 2.28483 2.29962 Beta virt. eigenvalues -- 2.31173 2.31916 2.33172 2.34605 2.36118 Beta virt. eigenvalues -- 2.36801 2.37526 2.38503 2.38566 2.39390 Beta virt. eigenvalues -- 2.40835 2.42442 2.45089 2.45659 2.47173 Beta virt. eigenvalues -- 2.48239 2.49389 2.50692 2.53890 2.54899 Beta virt. eigenvalues -- 2.56811 2.57429 2.58766 2.61411 2.61883 Beta virt. eigenvalues -- 2.62351 2.63094 2.65726 2.68814 2.70211 Beta virt. eigenvalues -- 2.71040 2.73372 2.74490 2.76565 2.77761 Beta virt. eigenvalues -- 2.81238 2.83792 2.85585 2.86691 2.89042 Beta virt. eigenvalues -- 2.89898 2.93662 2.94950 2.96553 2.98597 Beta virt. eigenvalues -- 3.01617 3.02450 3.03903 3.05998 3.07035 Beta virt. eigenvalues -- 3.07395 3.11794 3.12436 3.16995 3.19946 Beta virt. eigenvalues -- 3.20822 3.22978 3.26332 3.27657 3.29415 Beta virt. eigenvalues -- 3.30790 3.32487 3.32958 3.34748 3.36145 Beta virt. eigenvalues -- 3.37068 3.39692 3.40380 3.41585 3.43491 Beta virt. eigenvalues -- 3.44055 3.45647 3.46384 3.46756 3.48477 Beta virt. eigenvalues -- 3.49241 3.51926 3.52468 3.53513 3.53924 Beta virt. eigenvalues -- 3.54436 3.55468 3.57432 3.58155 3.58700 Beta virt. eigenvalues -- 3.59780 3.60701 3.62098 3.62469 3.65244 Beta virt. eigenvalues -- 3.65487 3.67076 3.67951 3.68603 3.69849 Beta virt. eigenvalues -- 3.70469 3.71088 3.71956 3.72614 3.73412 Beta virt. eigenvalues -- 3.74329 3.75700 3.77220 3.78291 3.79573 Beta virt. eigenvalues -- 3.79915 3.82168 3.83063 3.83906 3.86158 Beta virt. eigenvalues -- 3.87712 3.88393 3.90004 3.90795 3.91795 Beta virt. eigenvalues -- 3.91975 3.93507 3.94563 3.96004 3.97199 Beta virt. eigenvalues -- 3.97902 3.98380 4.00488 4.01293 4.03388 Beta virt. eigenvalues -- 4.03805 4.05321 4.05632 4.06303 4.07100 Beta virt. eigenvalues -- 4.08664 4.09195 4.10857 4.12389 4.13647 Beta virt. eigenvalues -- 4.13748 4.15405 4.17351 4.18004 4.19599 Beta virt. eigenvalues -- 4.21397 4.23477 4.23989 4.25617 4.25757 Beta virt. eigenvalues -- 4.27494 4.28488 4.29707 4.30313 4.32224 Beta virt. eigenvalues -- 4.33191 4.35946 4.37557 4.38383 4.40884 Beta virt. eigenvalues -- 4.43381 4.44864 4.47237 4.48428 4.49174 Beta virt. eigenvalues -- 4.49987 4.51380 4.52040 4.53256 4.53952 Beta virt. eigenvalues -- 4.54861 4.57480 4.58165 4.59650 4.60552 Beta virt. eigenvalues -- 4.61768 4.62088 4.64194 4.64334 4.66678 Beta virt. eigenvalues -- 4.68396 4.68991 4.70094 4.71481 4.73513 Beta virt. eigenvalues -- 4.74503 4.75115 4.78331 4.79344 4.80175 Beta virt. eigenvalues -- 4.81527 4.83288 4.84641 4.86074 4.87050 Beta virt. eigenvalues -- 4.89474 4.90405 4.92275 4.93407 4.93932 Beta virt. eigenvalues -- 4.94955 4.97033 4.98661 5.01067 5.02327 Beta virt. eigenvalues -- 5.04431 5.05142 5.06219 5.07769 5.09120 Beta virt. eigenvalues -- 5.10768 5.13420 5.13581 5.15038 5.16044 Beta virt. eigenvalues -- 5.16672 5.18119 5.19698 5.21018 5.21642 Beta virt. eigenvalues -- 5.24678 5.25612 5.26234 5.28312 5.29725 Beta virt. eigenvalues -- 5.30361 5.32235 5.34071 5.34863 5.36744 Beta virt. eigenvalues -- 5.36965 5.39959 5.41159 5.42888 5.46613 Beta virt. eigenvalues -- 5.47768 5.49236 5.50563 5.51721 5.54065 Beta virt. eigenvalues -- 5.55832 5.57352 5.58623 5.60500 5.61817 Beta virt. eigenvalues -- 5.66054 5.67785 5.70461 5.74598 5.80359 Beta virt. eigenvalues -- 5.82566 5.85358 5.86325 5.89766 5.90276 Beta virt. eigenvalues -- 5.92441 5.94248 5.95568 5.96346 5.97420 Beta virt. eigenvalues -- 5.99501 6.02827 6.05288 6.07330 6.09744 Beta virt. eigenvalues -- 6.11082 6.14284 6.14403 6.27469 6.32918 Beta virt. eigenvalues -- 6.34996 6.36336 6.42382 6.43969 6.47613 Beta virt. eigenvalues -- 6.53715 6.56510 6.58081 6.59064 6.60955 Beta virt. eigenvalues -- 6.64409 6.66655 6.67271 6.68563 6.69166 Beta virt. eigenvalues -- 6.71250 6.72807 6.76157 6.78073 6.80962 Beta virt. eigenvalues -- 6.89303 6.91874 6.95359 7.00850 7.05925 Beta virt. eigenvalues -- 7.08272 7.09600 7.18937 7.21286 7.22695 Beta virt. eigenvalues -- 7.25359 7.29726 7.36388 7.39122 7.45054 Beta virt. eigenvalues -- 7.47806 7.55407 7.65534 7.86267 7.93408 Beta virt. eigenvalues -- 8.04822 8.30594 8.42419 13.81736 15.77167 Beta virt. eigenvalues -- 16.29624 17.57502 17.84616 18.05548 18.14098 Beta virt. eigenvalues -- 18.73141 19.86499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419423 0.507281 0.013684 -0.019044 -0.095868 -0.016569 2 C 0.507281 6.840713 0.482455 0.285576 -0.488696 -0.149488 3 H 0.013684 0.482455 0.385701 -0.020073 -0.078190 -0.046577 4 H -0.019044 0.285576 -0.020073 0.360899 0.006323 -0.005356 5 C -0.095868 -0.488696 -0.078190 0.006323 7.550858 -0.704241 6 C -0.016569 -0.149488 -0.046577 -0.005356 -0.704241 6.790391 7 H -0.002027 0.012966 -0.000255 0.003508 -0.296689 0.493394 8 H -0.009038 -0.089287 -0.027214 0.011877 -0.003616 0.186970 9 C -0.003517 -0.013057 0.006458 -0.005522 -0.116305 -0.110413 10 H -0.002626 -0.015346 -0.000674 0.002589 0.064342 -0.101851 11 C 0.000852 -0.004071 -0.000412 0.000542 0.032276 0.056462 12 H 0.000109 0.001824 0.000167 -0.000040 -0.006880 0.000261 13 H 0.000008 -0.000519 0.000042 -0.000328 -0.010997 -0.000051 14 H 0.000169 -0.000579 -0.000019 -0.000559 0.017860 -0.009316 15 C -0.013755 -0.001114 0.012673 -0.006292 -0.680970 -0.011508 16 H -0.021348 -0.061644 -0.003353 -0.001278 -0.134557 0.020133 17 H -0.001472 -0.009318 -0.003438 0.006840 -0.088080 0.035047 18 H 0.005245 0.030273 0.002505 -0.002725 0.038937 -0.077643 19 O 0.016731 0.070114 0.003091 -0.000602 -0.576336 0.204837 20 O 0.007173 0.030684 0.004865 -0.003575 -0.065475 -0.003503 21 O -0.001109 -0.003576 -0.007085 0.009848 -0.095245 0.045647 22 H 0.000051 0.004766 0.001614 -0.006012 0.020432 -0.033638 7 8 9 10 11 12 1 H -0.002027 -0.009038 -0.003517 -0.002626 0.000852 0.000109 2 C 0.012966 -0.089287 -0.013057 -0.015346 -0.004071 0.001824 3 H -0.000255 -0.027214 0.006458 -0.000674 -0.000412 0.000167 4 H 0.003508 0.011877 -0.005522 0.002589 0.000542 -0.000040 5 C -0.296689 -0.003616 -0.116305 0.064342 0.032276 -0.006880 6 C 0.493394 0.186970 -0.110413 -0.101851 0.056462 0.000261 7 H 0.608924 -0.000439 -0.036636 -0.030274 -0.003002 -0.008593 8 H -0.000439 0.620264 0.027125 0.037544 -0.040730 -0.018037 9 C -0.036636 0.027125 5.496975 0.536804 -0.381899 -0.014625 10 H -0.030274 0.037544 0.536804 0.540923 -0.125805 -0.011553 11 C -0.003002 -0.040730 -0.381899 -0.125805 6.414076 0.429043 12 H -0.008593 -0.018037 -0.014625 -0.011553 0.429043 0.349747 13 H -0.000520 -0.007607 -0.021089 -0.013502 0.423308 0.011330 14 H -0.008879 -0.021492 -0.038278 -0.005944 0.403207 0.015189 15 C -0.039873 -0.007747 0.010358 -0.007735 -0.011503 0.002769 16 H -0.001911 0.003131 0.003140 0.010776 -0.002588 -0.000241 17 H 0.013536 0.007985 -0.011129 -0.018350 -0.000569 -0.000084 18 H -0.034354 -0.002901 0.003319 0.000875 0.003549 0.000789 19 O 0.035207 0.021264 0.007328 0.003754 -0.006277 0.000036 20 O -0.013734 -0.045815 0.001889 -0.002963 -0.000272 0.001438 21 O 0.015938 -0.026427 -0.083249 -0.044442 0.048090 0.002737 22 H -0.002198 -0.000236 0.029655 0.020872 -0.007332 -0.001190 13 14 15 16 17 18 1 H 0.000008 0.000169 -0.013755 -0.021348 -0.001472 0.005245 2 C -0.000519 -0.000579 -0.001114 -0.061644 -0.009318 0.030273 3 H 0.000042 -0.000019 0.012673 -0.003353 -0.003438 0.002505 4 H -0.000328 -0.000559 -0.006292 -0.001278 0.006840 -0.002725 5 C -0.010997 0.017860 -0.680970 -0.134557 -0.088080 0.038937 6 C -0.000051 -0.009316 -0.011508 0.020133 0.035047 -0.077643 7 H -0.000520 -0.008879 -0.039873 -0.001911 0.013536 -0.034354 8 H -0.007607 -0.021492 -0.007747 0.003131 0.007985 -0.002901 9 C -0.021089 -0.038278 0.010358 0.003140 -0.011129 0.003319 10 H -0.013502 -0.005944 -0.007735 0.010776 -0.018350 0.000875 11 C 0.423308 0.403207 -0.011503 -0.002588 -0.000569 0.003549 12 H 0.011330 0.015189 0.002769 -0.000241 -0.000084 0.000789 13 H 0.363578 -0.012499 0.002787 -0.000099 -0.000064 0.000059 14 H -0.012499 0.382787 -0.001720 -0.000266 -0.000821 0.000846 15 C 0.002787 -0.001720 6.719148 0.539954 0.331387 0.358871 16 H -0.000099 -0.000266 0.539954 0.549263 -0.040084 -0.037471 17 H -0.000064 -0.000821 0.331387 -0.040084 0.435216 -0.018266 18 H 0.000059 0.000846 0.358871 -0.037471 -0.018266 0.434747 19 O -0.000217 -0.000781 0.002072 0.024105 0.000052 0.009928 20 O 0.000391 0.000513 0.010775 -0.003704 0.000866 -0.005477 21 O -0.003575 0.012517 0.013493 0.000053 0.021164 -0.002379 22 H -0.002877 0.005200 -0.004288 0.000685 -0.004090 -0.000184 19 20 21 22 1 H 0.016731 0.007173 -0.001109 0.000051 2 C 0.070114 0.030684 -0.003576 0.004766 3 H 0.003091 0.004865 -0.007085 0.001614 4 H -0.000602 -0.003575 0.009848 -0.006012 5 C -0.576336 -0.065475 -0.095245 0.020432 6 C 0.204837 -0.003503 0.045647 -0.033638 7 H 0.035207 -0.013734 0.015938 -0.002198 8 H 0.021264 -0.045815 -0.026427 -0.000236 9 C 0.007328 0.001889 -0.083249 0.029655 10 H 0.003754 -0.002963 -0.044442 0.020872 11 C -0.006277 -0.000272 0.048090 -0.007332 12 H 0.000036 0.001438 0.002737 -0.001190 13 H -0.000217 0.000391 -0.003575 -0.002877 14 H -0.000781 0.000513 0.012517 0.005200 15 C 0.002072 0.010775 0.013493 -0.004288 16 H 0.024105 -0.003704 0.000053 0.000685 17 H 0.000052 0.000866 0.021164 -0.004090 18 H 0.009928 -0.005477 -0.002379 -0.000184 19 O 8.811183 -0.301104 0.006636 -0.000800 20 O -0.301104 8.811470 0.001926 -0.000099 21 O 0.006636 0.001926 8.458106 0.179435 22 H -0.000800 -0.000099 0.179435 0.770906 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008617 -0.003377 0.006071 -0.007994 -0.008187 0.002772 2 C -0.003377 -0.022947 -0.008524 0.008607 0.017046 0.017880 3 H 0.006071 -0.008524 0.001041 -0.004202 0.002060 0.008617 4 H -0.007994 0.008607 -0.004202 0.007136 0.005136 -0.011641 5 C -0.008187 0.017046 0.002060 0.005136 -0.082622 0.056467 6 C 0.002772 0.017880 0.008617 -0.011641 0.056467 0.059564 7 H -0.000610 0.004528 -0.001727 0.001625 -0.001453 -0.043521 8 H -0.002655 0.001865 -0.005455 0.005798 -0.016894 -0.061987 9 C -0.001459 -0.003869 -0.003430 0.003883 -0.023056 0.011548 10 H -0.000571 -0.001494 -0.000719 0.001344 -0.004888 -0.006062 11 C 0.000173 0.000089 0.000533 -0.000654 0.001135 0.003777 12 H 0.000042 0.000033 0.000137 -0.000116 0.002136 0.001272 13 H 0.000023 -0.000046 0.000113 -0.000083 0.000947 -0.002485 14 H 0.000002 -0.000253 0.000073 -0.000034 0.000378 0.002402 15 C 0.006453 0.006469 0.004711 -0.007583 0.018760 -0.007788 16 H 0.000822 0.002506 0.000597 -0.001233 -0.000072 0.001180 17 H 0.001093 0.001655 0.000492 -0.001660 0.004748 -0.003039 18 H -0.000404 -0.001018 0.000043 0.000480 -0.005171 -0.001344 19 O 0.007196 -0.011917 0.002923 -0.003049 -0.021075 -0.026458 20 O -0.008133 -0.008168 -0.007613 0.003835 0.046046 0.011818 21 O -0.000156 0.000619 -0.000205 0.000297 0.003519 -0.005903 22 H -0.000030 -0.000302 -0.000097 0.000203 -0.001685 0.002940 7 8 9 10 11 12 1 H -0.000610 -0.002655 -0.001459 -0.000571 0.000173 0.000042 2 C 0.004528 0.001865 -0.003869 -0.001494 0.000089 0.000033 3 H -0.001727 -0.005455 -0.003430 -0.000719 0.000533 0.000137 4 H 0.001625 0.005798 0.003883 0.001344 -0.000654 -0.000116 5 C -0.001453 -0.016894 -0.023056 -0.004888 0.001135 0.002136 6 C -0.043521 -0.061987 0.011548 -0.006062 0.003777 0.001272 7 H 0.022584 0.027832 -0.000522 0.007883 -0.005431 -0.002613 8 H 0.027832 0.060538 -0.001457 0.006084 -0.008328 -0.001822 9 C -0.000522 -0.001457 0.018055 -0.003237 0.003922 -0.000658 10 H 0.007883 0.006084 -0.003237 0.008534 -0.003693 -0.000967 11 C -0.005431 -0.008328 0.003922 -0.003693 0.004869 0.001162 12 H -0.002613 -0.001822 -0.000658 -0.000967 0.001162 0.000704 13 H -0.002595 -0.002912 0.001255 -0.001857 0.000939 0.000278 14 H -0.001131 -0.002400 -0.001137 -0.000523 0.000708 0.000645 15 C -0.008056 -0.003790 -0.003052 -0.002017 0.001288 0.000042 16 H -0.000769 -0.000465 0.000064 -0.000113 0.000007 0.000005 17 H -0.000929 -0.000272 -0.000076 0.000503 0.000144 -0.000021 18 H 0.003732 0.000583 -0.001581 -0.000424 -0.000269 0.000007 19 O 0.015580 0.015619 0.004241 0.002028 -0.000954 -0.000620 20 O -0.019383 -0.014334 -0.001013 -0.000330 0.001101 0.000334 21 O 0.000487 0.001837 0.002294 0.001526 -0.000912 -0.000316 22 H 0.000012 -0.000193 -0.001897 -0.001001 0.000519 0.000165 13 14 15 16 17 18 1 H 0.000023 0.000002 0.006453 0.000822 0.001093 -0.000404 2 C -0.000046 -0.000253 0.006469 0.002506 0.001655 -0.001018 3 H 0.000113 0.000073 0.004711 0.000597 0.000492 0.000043 4 H -0.000083 -0.000034 -0.007583 -0.001233 -0.001660 0.000480 5 C 0.000947 0.000378 0.018760 -0.000072 0.004748 -0.005171 6 C -0.002485 0.002402 -0.007788 0.001180 -0.003039 -0.001344 7 H -0.002595 -0.001131 -0.008056 -0.000769 -0.000929 0.003732 8 H -0.002912 -0.002400 -0.003790 -0.000465 -0.000272 0.000583 9 C 0.001255 -0.001137 -0.003052 0.000064 -0.000076 -0.001581 10 H -0.001857 -0.000523 -0.002017 -0.000113 0.000503 -0.000424 11 C 0.000939 0.000708 0.001288 0.000007 0.000144 -0.000269 12 H 0.000278 0.000645 0.000042 0.000005 -0.000021 0.000007 13 H 0.006741 0.000435 -0.000056 -0.000013 -0.000086 -0.000013 14 H 0.000435 0.000385 0.000234 -0.000004 0.000062 0.000011 15 C -0.000056 0.000234 0.004232 -0.002312 -0.003889 0.003290 16 H -0.000013 -0.000004 -0.002312 0.000931 0.000510 -0.002571 17 H -0.000086 0.000062 -0.003889 0.000510 -0.004782 0.004916 18 H -0.000013 0.000011 0.003290 -0.002571 0.004916 -0.001248 19 O -0.000237 -0.000166 0.007046 0.000927 0.001230 0.000003 20 O 0.000114 0.000230 -0.001498 0.000293 -0.000234 -0.000077 21 O -0.001082 -0.000113 -0.001850 -0.000069 -0.000613 0.000302 22 H 0.000376 0.000046 0.000547 -0.000009 0.000252 0.000046 19 20 21 22 1 H 0.007196 -0.008133 -0.000156 -0.000030 2 C -0.011917 -0.008168 0.000619 -0.000302 3 H 0.002923 -0.007613 -0.000205 -0.000097 4 H -0.003049 0.003835 0.000297 0.000203 5 C -0.021075 0.046046 0.003519 -0.001685 6 C -0.026458 0.011818 -0.005903 0.002940 7 H 0.015580 -0.019383 0.000487 0.000012 8 H 0.015619 -0.014334 0.001837 -0.000193 9 C 0.004241 -0.001013 0.002294 -0.001897 10 H 0.002028 -0.000330 0.001526 -0.001001 11 C -0.000954 0.001101 -0.000912 0.000519 12 H -0.000620 0.000334 -0.000316 0.000165 13 H -0.000237 0.000114 -0.001082 0.000376 14 H -0.000166 0.000230 -0.000113 0.000046 15 C 0.007046 -0.001498 -0.001850 0.000547 16 H 0.000927 0.000293 -0.000069 -0.000009 17 H 0.001230 -0.000234 -0.000613 0.000252 18 H 0.000003 -0.000077 0.000302 0.000046 19 O 0.483006 -0.176240 -0.000122 0.000075 20 O -0.176240 0.874956 -0.000203 -0.000004 21 O -0.000122 -0.000203 0.000264 0.000299 22 H 0.000075 -0.000004 0.000299 -0.000373 Mulliken charges and spin densities: 1 2 1 H 0.215648 -0.000311 2 C -1.429957 -0.000617 3 H 0.274036 -0.004561 4 H 0.383404 0.000096 5 C 1.711116 -0.006725 6 C -0.562990 0.010009 7 H 0.295910 -0.004478 8 H 0.384427 -0.002810 9 C 0.712667 -0.001180 10 H 0.162585 0.000006 11 C -1.226946 0.000125 12 H 0.245805 -0.000171 13 H 0.272444 -0.000243 14 H 0.262863 -0.000152 15 C -1.217781 0.011181 16 H 0.157304 0.000213 17 H 0.343674 0.000004 18 H 0.291456 -0.000709 19 O -0.330220 0.299036 20 O -0.426269 0.701498 21 O -0.548504 -0.000098 22 H 0.029329 -0.000112 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.556869 -0.005393 5 C 1.711116 -0.006725 6 C 0.117347 0.002721 9 C 0.875252 -0.001174 11 C -0.445835 -0.000441 15 C -0.425348 0.010689 19 O -0.330220 0.299036 20 O -0.426269 0.701498 21 O -0.519175 -0.000211 APT charges: 1 1 H -0.008290 2 C -0.050154 3 H 0.015888 4 H 0.055338 5 C 0.461906 6 C -0.030022 7 H -0.007321 8 H -0.001530 9 C 0.509637 10 H -0.071927 11 C -0.000658 12 H 0.001846 13 H -0.028733 14 H -0.001309 15 C -0.023069 16 H 0.006812 17 H 0.018682 18 H -0.002157 19 O -0.323579 20 O -0.140945 21 O -0.618477 22 H 0.238063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012781 5 C 0.461906 6 C -0.038872 9 C 0.437709 11 C -0.028854 15 C 0.000268 19 O -0.323579 20 O -0.140945 21 O -0.380414 Electronic spatial extent (au): = 1410.4351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5548 Y= 1.5384 Z= 1.2264 Tot= 4.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8700 YY= -56.8217 ZZ= -56.3743 XY= -3.8629 XZ= 0.9023 YZ= 0.0598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4854 YY= -0.4664 ZZ= -0.0189 XY= -3.8629 XZ= 0.9023 YZ= 0.0598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9110 YYY= 1.3289 ZZZ= -1.0239 XYY= 6.3162 XXY= 20.1456 XXZ= -1.3068 XZZ= -3.4994 YZZ= -2.4555 YYZ= 0.9596 XYZ= 0.4620 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.8451 YYYY= -411.3946 ZZZZ= -279.6596 XXXY= 28.9494 XXXZ= -12.0785 YYYX= 20.1874 YYYZ= -4.9424 ZZZX= -1.5985 ZZZY= 0.2215 XXYY= -250.0543 XXZZ= -235.4477 YYZZ= -112.9282 XXYZ= -5.8582 YYXZ= -6.5767 ZZXY= 5.6387 N-N= 5.067695873466D+02 E-N=-2.093826488406D+03 KE= 4.593263354959D+02 Exact polarizability: 95.969 0.787 87.850 1.942 2.320 82.063 Approx polarizability: 92.574 4.035 95.322 1.302 3.625 92.930 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.03331 -0.36871 -0.34468 2 C(13) 0.00296 3.32952 1.18806 1.11061 3 H(1) -0.00015 -0.68936 -0.24598 -0.22995 4 H(1) -0.00036 -1.59528 -0.56923 -0.53213 5 C(13) -0.00934 -10.49552 -3.74506 -3.50093 6 C(13) 0.00276 3.09951 1.10598 1.03389 7 H(1) -0.00031 -1.39417 -0.49747 -0.46504 8 H(1) 0.00018 0.81737 0.29166 0.27265 9 C(13) -0.00099 -1.11055 -0.39627 -0.37044 10 H(1) 0.00016 0.70368 0.25109 0.23472 11 C(13) 0.00076 0.85744 0.30596 0.28601 12 H(1) -0.00001 -0.02386 -0.00851 -0.00796 13 H(1) 0.00005 0.23895 0.08526 0.07970 14 H(1) -0.00001 -0.04375 -0.01561 -0.01459 15 C(13) -0.00101 -1.13478 -0.40492 -0.37852 16 H(1) -0.00012 -0.55507 -0.19806 -0.18515 17 H(1) -0.00047 -2.08161 -0.74277 -0.69435 18 H(1) -0.00007 -0.30045 -0.10721 -0.10022 19 O(17) 0.04015 -24.33905 -8.68478 -8.11863 20 O(17) 0.04003 -24.26385 -8.65794 -8.09355 21 O(17) -0.00013 0.07827 0.02793 0.02611 22 H(1) -0.00001 -0.06187 -0.02208 -0.02064 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004961 0.008156 -0.003194 2 Atom -0.011657 -0.002031 0.013688 3 Atom -0.004824 0.001948 0.002875 4 Atom 0.000025 0.001699 -0.001724 5 Atom 0.004919 0.002213 -0.007132 6 Atom 0.016528 -0.004691 -0.011837 7 Atom 0.011277 -0.006243 -0.005034 8 Atom 0.011212 -0.006841 -0.004371 9 Atom 0.003261 -0.001586 -0.001675 10 Atom 0.002310 -0.001066 -0.001244 11 Atom 0.002720 -0.001204 -0.001517 12 Atom 0.002011 -0.001020 -0.000990 13 Atom 0.001350 -0.000653 -0.000697 14 Atom 0.002145 -0.001104 -0.001040 15 Atom -0.000935 0.003952 -0.003016 16 Atom -0.004538 0.006176 -0.001638 17 Atom -0.000125 0.001919 -0.001794 18 Atom -0.001148 -0.000708 0.001857 19 Atom 0.039383 0.207850 -0.247232 20 Atom 0.032677 0.359780 -0.392457 21 Atom 0.001843 -0.000552 -0.001292 22 Atom 0.001149 -0.000342 -0.000807 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000324 -0.000150 -0.005428 2 Atom 0.006408 -0.002331 -0.011778 3 Atom 0.006545 -0.006157 -0.008414 4 Atom 0.004415 -0.001688 -0.002424 5 Atom 0.010818 0.000149 -0.000428 6 Atom -0.006562 -0.005140 0.005451 7 Atom -0.002856 0.006349 -0.000678 8 Atom 0.001179 -0.004684 0.000679 9 Atom 0.001016 -0.000182 0.000029 10 Atom 0.001545 0.001363 0.000544 11 Atom -0.000516 0.000228 0.000006 12 Atom -0.000510 0.000724 -0.000148 13 Atom 0.000192 0.000159 0.000030 14 Atom -0.000289 -0.000470 0.000122 15 Atom 0.004988 0.003534 0.004271 16 Atom 0.001830 0.001138 0.005822 17 Atom 0.003063 0.001374 0.001668 18 Atom 0.003347 0.004489 0.004704 19 Atom -0.911356 0.709369 -0.825087 20 Atom -1.678553 1.280849 -1.450736 21 Atom 0.001726 -0.000501 -0.000337 22 Atom 0.000973 -0.000217 -0.000109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.867 -1.023 -0.956 0.0454 0.3711 0.9275 1 H(1) Bbb -0.0050 -2.651 -0.946 -0.884 0.9987 -0.0385 -0.0335 Bcc 0.0103 5.518 1.969 1.841 0.0233 0.9278 -0.3723 Baa -0.0153 -2.059 -0.735 -0.687 0.8327 -0.5331 -0.1494 2 C(13) Bbb -0.0055 -0.733 -0.261 -0.244 0.5307 0.6916 0.4900 Bcc 0.0208 2.791 0.996 0.931 -0.1579 -0.4874 0.8588 Baa -0.0090 -4.790 -1.709 -1.598 0.8995 -0.3949 0.1869 3 H(1) Bbb -0.0059 -3.170 -1.131 -1.057 0.1399 0.6657 0.7330 Bcc 0.0149 7.959 2.840 2.655 -0.4139 -0.6332 0.6540 Baa -0.0037 -1.970 -0.703 -0.657 0.6969 -0.6771 -0.2363 4 H(1) Bbb -0.0027 -1.456 -0.520 -0.486 0.4027 0.0968 0.9102 Bcc 0.0064 3.426 1.222 1.143 0.5934 0.7295 -0.3401 Baa -0.0077 -1.029 -0.367 -0.343 -0.5164 0.5923 0.6185 5 C(13) Bbb -0.0068 -0.913 -0.326 -0.304 0.4141 -0.4595 0.7857 Bcc 0.0145 1.942 0.693 0.648 0.7496 0.6619 -0.0080 Baa -0.0149 -1.994 -0.711 -0.665 0.0534 -0.4449 0.8940 6 C(13) Bbb -0.0049 -0.654 -0.233 -0.218 0.3551 0.8452 0.3994 Bcc 0.0197 2.647 0.945 0.883 0.9333 -0.2961 -0.2031 Baa -0.0073 -3.913 -1.396 -1.305 -0.3504 -0.3874 0.8527 7 H(1) Bbb -0.0065 -3.493 -1.246 -1.165 -0.0013 0.9106 0.4132 Bcc 0.0139 7.406 2.643 2.471 0.9366 -0.1437 0.3195 Baa -0.0074 -3.960 -1.413 -1.321 -0.1696 0.8742 -0.4549 8 H(1) Bbb -0.0051 -2.740 -0.978 -0.914 0.2088 0.4830 0.8504 Bcc 0.0126 6.700 2.391 2.235 0.9631 0.0493 -0.2645 Baa -0.0018 -0.244 -0.087 -0.081 -0.1925 0.8882 -0.4172 9 C(13) Bbb -0.0017 -0.222 -0.079 -0.074 -0.0523 0.4153 0.9082 Bcc 0.0035 0.466 0.166 0.155 0.9799 0.1967 -0.0335 Baa -0.0017 -0.914 -0.326 -0.305 -0.1790 -0.3463 0.9209 10 H(1) Bbb -0.0017 -0.887 -0.317 -0.296 -0.4233 0.8721 0.2456 Bcc 0.0034 1.802 0.643 0.601 0.8881 0.3459 0.3027 Baa -0.0015 -0.206 -0.073 -0.069 -0.0683 -0.1251 0.9898 11 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.1197 0.9839 0.1326 Bcc 0.0028 0.376 0.134 0.125 0.9905 -0.1276 0.0522 Baa -0.0012 -0.625 -0.223 -0.208 -0.1363 0.4221 0.8962 12 H(1) Bbb -0.0011 -0.582 -0.208 -0.194 0.2365 0.8924 -0.3843 Bcc 0.0023 1.207 0.431 0.403 0.9620 -0.1596 0.2215 Baa -0.0007 -0.381 -0.136 -0.127 -0.0416 -0.3335 0.9418 13 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.1149 0.9380 0.3270 Bcc 0.0014 0.737 0.263 0.246 0.9925 0.0947 0.0773 Baa -0.0012 -0.640 -0.228 -0.214 -0.0269 0.7544 -0.6559 14 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.1682 0.6502 0.7409 Bcc 0.0022 1.195 0.426 0.399 0.9854 -0.0904 -0.1444 Baa -0.0057 -0.766 -0.273 -0.255 -0.5143 -0.1104 0.8505 15 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.6947 -0.6350 0.3377 Bcc 0.0095 1.273 0.454 0.425 0.5028 0.7646 0.4033 Baa -0.0050 -2.645 -0.944 -0.882 0.8266 0.1481 -0.5430 16 H(1) Bbb -0.0046 -2.481 -0.885 -0.827 0.5424 -0.4672 0.6982 Bcc 0.0096 5.126 1.829 1.710 0.1503 0.8717 0.4665 Baa -0.0026 -1.371 -0.489 -0.457 -0.5517 0.0675 0.8313 17 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 -0.6174 0.6370 -0.4615 Bcc 0.0048 2.576 0.919 0.859 0.5607 0.7679 0.3098 Baa -0.0044 -2.340 -0.835 -0.781 0.7227 0.1916 -0.6641 18 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 -0.4812 0.8292 -0.2844 Bcc 0.0086 4.615 1.647 1.539 0.4962 0.5250 0.6915 Baa -0.8767 63.435 22.635 21.159 -0.0882 0.5551 0.8271 19 O(17) Bbb -0.7828 56.641 20.211 18.893 0.8095 0.5238 -0.2652 Bcc 1.6594 -120.075 -42.846 -40.053 -0.5805 0.6461 -0.4956 Baa -1.5182 109.853 39.198 36.643 0.2114 0.7088 0.6730 20 O(17) Bbb -1.4717 106.492 37.999 35.522 0.7859 0.2861 -0.5482 Bcc 2.9899 -216.345 -77.197 -72.165 -0.5811 0.6448 -0.4966 Baa -0.0015 0.108 0.039 0.036 -0.3398 0.8004 0.4939 21 O(17) Bbb -0.0013 0.097 0.035 0.032 0.3429 -0.3836 0.8575 Bcc 0.0028 -0.205 -0.073 -0.068 0.8758 0.4607 -0.1441 Baa -0.0008 -0.444 -0.158 -0.148 0.0048 0.2080 0.9781 22 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 -0.4513 0.8733 -0.1835 Bcc 0.0017 0.882 0.315 0.294 0.8924 0.4405 -0.0981 --------------------------------------------------------------------------------- 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 --- -13.9214 -0.0011 -0.0008 -0.0007 4.6411 11.3250 Low frequencies --- 55.3068 111.0756 118.1929 Diagonal vibrational polarizability: 16.0438263 27.0601613 25.0568552 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 -- 55.1811 111.0674 118.1241 Red. masses -- 3.7692 5.6482 3.0994 Frc consts -- 0.0068 0.0411 0.0255 IR Inten -- 1.5079 2.5277 0.8538 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 0.11 0.01 -0.28 -0.14 0.12 -0.03 -0.13 2 6 0.02 0.08 0.11 0.09 -0.19 -0.03 0.16 0.00 0.00 3 1 0.10 0.14 0.05 0.23 -0.24 -0.02 0.30 -0.02 -0.01 4 1 -0.01 0.15 0.19 0.05 -0.12 0.02 0.17 0.03 0.11 5 6 -0.01 0.01 0.07 0.04 -0.08 0.03 0.00 0.03 0.05 6 6 0.01 0.03 0.07 0.06 -0.08 0.16 -0.03 -0.01 0.20 7 1 0.06 0.09 0.14 0.10 0.04 0.28 -0.01 0.13 0.35 8 1 -0.04 -0.05 0.11 0.04 -0.22 0.23 -0.09 -0.19 0.30 9 6 0.01 0.07 -0.06 0.05 0.01 0.03 0.01 -0.02 0.01 10 1 0.02 0.27 -0.15 0.10 0.01 0.03 0.15 -0.03 0.02 11 6 0.01 0.04 0.16 0.13 0.10 -0.07 -0.03 -0.03 -0.18 12 1 0.02 0.22 0.34 0.24 0.06 -0.09 0.06 -0.08 -0.21 13 1 0.01 0.08 0.03 0.10 0.18 -0.11 0.00 -0.07 -0.29 14 1 -0.02 -0.19 0.27 0.10 0.13 -0.08 -0.17 0.03 -0.21 15 6 -0.07 -0.07 0.13 0.00 0.01 -0.04 -0.10 0.05 0.04 16 1 -0.09 -0.11 0.14 0.02 0.06 -0.14 -0.08 0.11 -0.09 17 1 -0.10 -0.02 0.20 0.05 -0.04 -0.05 -0.04 0.00 0.11 18 1 -0.07 -0.12 0.10 -0.08 0.08 0.02 -0.24 0.06 0.07 19 8 0.00 -0.05 -0.03 0.06 -0.09 0.09 -0.05 0.06 -0.08 20 8 0.02 0.05 -0.13 -0.30 0.26 -0.17 0.15 -0.06 0.00 21 8 0.01 -0.14 -0.28 -0.10 0.03 0.02 -0.11 -0.01 0.00 22 1 0.01 -0.14 -0.36 -0.10 0.06 -0.07 -0.07 -0.08 -0.17 4 5 6 A A A Frequencies -- 174.8905 224.2969 244.2209 Red. masses -- 3.1901 1.2388 2.1744 Frc consts -- 0.0575 0.0367 0.0764 IR Inten -- 1.8903 0.5455 1.9831 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.28 0.05 -0.35 -0.41 -0.08 0.03 0.12 0.13 2 6 0.15 0.04 0.00 -0.04 0.02 0.01 -0.07 -0.01 0.02 3 1 -0.10 0.07 0.01 0.45 0.07 -0.13 -0.31 -0.03 0.08 4 1 0.32 -0.21 -0.06 -0.29 0.46 0.27 -0.03 -0.13 -0.15 5 6 0.03 -0.05 -0.03 0.01 0.00 -0.02 0.01 0.01 0.01 6 6 -0.03 -0.12 -0.05 -0.01 -0.03 -0.02 -0.02 -0.02 0.02 7 1 -0.03 -0.14 -0.07 -0.04 -0.04 -0.03 -0.06 -0.02 0.02 8 1 0.00 -0.08 -0.07 0.00 -0.02 -0.02 -0.01 -0.01 0.02 9 6 -0.07 -0.03 -0.01 -0.02 -0.03 0.01 -0.04 -0.03 0.03 10 1 -0.16 0.00 -0.02 -0.04 -0.03 0.01 -0.02 -0.03 0.03 11 6 0.08 0.14 0.07 0.02 0.01 0.03 -0.05 -0.03 0.02 12 1 0.16 0.14 0.08 0.02 0.00 0.02 0.15 0.17 0.26 13 1 0.00 0.30 0.11 0.00 0.05 0.06 -0.01 0.02 -0.35 14 1 0.22 0.11 0.08 0.07 0.01 0.02 -0.28 -0.29 0.15 15 6 0.13 -0.11 0.02 0.07 0.01 -0.02 0.11 0.07 -0.03 16 1 0.14 -0.12 0.12 0.12 0.12 -0.06 0.07 -0.04 0.11 17 1 0.11 -0.09 0.00 0.16 -0.08 0.00 -0.01 0.15 -0.24 18 1 0.20 -0.16 -0.02 -0.03 -0.01 -0.01 0.35 0.16 -0.04 19 8 -0.09 0.13 -0.07 0.01 0.03 -0.01 0.07 -0.04 0.01 20 8 -0.04 -0.03 0.07 0.03 0.01 0.01 0.13 0.05 -0.11 21 8 -0.16 -0.02 -0.02 -0.06 -0.02 0.01 -0.13 -0.02 0.03 22 1 -0.21 0.10 0.00 -0.08 0.03 0.01 -0.19 0.13 0.08 7 8 9 A A A Frequencies -- 252.4733 286.0444 288.7051 Red. masses -- 1.1968 1.0911 1.1054 Frc consts -- 0.0449 0.0526 0.0543 IR Inten -- 1.2361 8.1314 88.8368 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.06 -0.07 -0.13 -0.07 0.00 -0.03 -0.04 2 6 -0.03 0.00 0.01 0.03 0.00 -0.01 0.03 0.00 0.00 3 1 -0.13 -0.01 0.04 0.20 0.01 -0.05 0.10 0.00 -0.01 4 1 -0.01 -0.05 -0.05 -0.04 0.12 0.09 0.02 0.03 0.05 5 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 6 6 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.03 0.03 0.06 0.01 0.03 0.04 0.02 0.01 0.01 8 1 -0.03 -0.05 0.05 0.02 -0.03 0.03 -0.02 -0.01 0.01 9 6 -0.02 -0.01 0.01 0.00 0.02 0.01 0.01 0.00 -0.02 10 1 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 0.02 -0.03 11 6 0.00 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.02 -0.01 12 1 -0.28 -0.28 -0.34 0.00 0.02 0.01 -0.07 -0.07 -0.07 13 1 -0.05 -0.06 0.53 0.00 -0.02 -0.06 0.00 -0.05 0.07 14 1 0.33 0.39 -0.18 -0.07 -0.03 0.00 0.04 0.05 -0.04 15 6 0.03 0.04 -0.01 0.01 -0.02 0.00 -0.03 0.01 0.01 16 1 0.00 -0.03 0.05 -0.17 -0.41 0.30 -0.10 -0.13 0.07 17 1 -0.04 0.09 -0.10 -0.33 0.29 -0.23 -0.15 0.12 -0.05 18 1 0.15 0.08 -0.01 0.51 0.06 -0.07 0.11 0.04 -0.01 19 8 0.02 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.00 0.01 20 8 0.05 0.02 -0.04 -0.03 -0.01 0.01 0.00 0.00 0.01 21 8 -0.04 -0.03 -0.02 0.02 0.02 0.02 0.01 -0.03 -0.05 22 1 0.01 -0.13 -0.14 0.12 -0.20 -0.17 -0.30 0.64 0.59 10 11 12 A A A Frequencies -- 313.6228 335.6055 369.1696 Red. masses -- 2.8406 2.7957 2.6090 Frc consts -- 0.1646 0.1855 0.2095 IR Inten -- 0.2618 4.0442 3.8883 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.09 0.22 0.19 0.18 -0.01 0.08 0.23 0.25 2 6 -0.14 0.08 0.05 0.15 0.12 0.03 0.01 0.16 0.09 3 1 -0.29 0.12 0.04 0.22 0.25 -0.09 -0.06 0.37 -0.08 4 1 -0.17 0.08 -0.06 0.23 0.09 0.24 0.07 0.15 0.23 5 6 -0.02 0.02 0.00 0.02 0.00 -0.01 -0.02 -0.05 -0.03 6 6 0.01 -0.04 0.03 -0.01 -0.03 -0.12 0.01 -0.01 0.10 7 1 -0.06 -0.03 0.02 -0.05 -0.17 -0.27 0.04 0.16 0.27 8 1 -0.01 -0.04 0.02 -0.01 0.17 -0.22 0.02 -0.22 0.21 9 6 0.07 -0.12 0.03 -0.05 -0.06 -0.01 0.02 0.05 0.01 10 1 0.08 -0.13 0.04 -0.11 -0.08 0.00 0.06 0.06 0.00 11 6 0.24 0.03 -0.04 0.00 -0.01 0.01 -0.03 0.00 0.00 12 1 0.51 0.01 -0.02 0.04 0.01 0.04 -0.08 0.00 -0.01 13 1 0.16 0.27 -0.16 -0.02 0.05 0.01 0.00 -0.07 0.00 14 1 0.26 0.03 -0.04 0.04 -0.04 0.03 -0.07 0.01 0.00 15 6 -0.11 0.07 -0.03 -0.15 0.09 -0.06 0.11 0.05 -0.13 16 1 -0.18 -0.06 -0.06 -0.24 -0.06 -0.21 0.19 0.21 -0.14 17 1 -0.21 0.17 -0.09 -0.25 0.20 -0.07 0.19 -0.08 -0.32 18 1 -0.02 0.16 0.00 -0.15 0.22 0.02 0.11 0.18 -0.05 19 8 -0.07 0.05 -0.05 0.14 -0.10 0.10 -0.03 -0.11 -0.04 20 8 -0.01 -0.01 0.00 -0.02 0.00 0.05 -0.12 -0.13 -0.01 21 8 0.04 -0.12 0.03 -0.09 -0.02 0.02 0.03 0.03 -0.01 22 1 0.01 -0.06 0.05 -0.02 -0.17 -0.17 0.00 0.10 0.08 13 14 15 A A A Frequencies -- 391.6014 457.8204 482.3196 Red. masses -- 3.0500 2.7404 2.2532 Frc consts -- 0.2756 0.3384 0.3088 IR Inten -- 4.1248 9.3250 10.8726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.10 0.06 0.03 0.10 -0.24 0.01 -0.02 -0.09 2 6 -0.08 0.11 -0.12 0.01 0.06 -0.12 0.02 -0.02 -0.01 3 1 -0.24 0.12 -0.10 0.10 0.05 -0.13 0.06 -0.08 0.03 4 1 -0.13 0.12 -0.26 0.07 0.02 -0.02 0.03 -0.03 -0.02 5 6 0.09 0.07 -0.15 -0.07 0.07 -0.06 0.00 0.03 0.02 6 6 0.07 0.04 0.08 -0.13 0.03 0.04 0.07 0.12 -0.02 7 1 -0.05 0.21 0.22 -0.19 0.16 0.17 -0.03 -0.19 -0.36 8 1 0.14 -0.15 0.17 -0.15 -0.13 0.13 0.29 0.50 -0.23 9 6 0.07 0.01 0.06 -0.12 -0.02 0.05 0.05 0.06 0.18 10 1 0.15 0.03 0.05 -0.16 0.00 0.05 0.13 0.14 0.14 11 6 0.00 -0.08 0.02 -0.03 0.14 -0.06 -0.02 0.02 -0.03 12 1 -0.11 -0.08 0.00 0.28 0.03 -0.11 0.07 -0.12 -0.17 13 1 0.05 -0.20 0.05 -0.11 0.36 -0.20 0.04 -0.06 -0.14 14 1 -0.05 -0.06 0.02 -0.08 0.25 -0.11 -0.23 0.23 -0.13 15 6 -0.05 -0.13 0.00 0.04 -0.05 0.02 0.04 0.03 0.03 16 1 -0.10 -0.25 0.06 0.09 -0.01 0.20 0.09 0.10 0.09 17 1 -0.08 -0.04 0.27 0.09 -0.09 0.08 0.08 -0.02 -0.02 18 1 -0.10 -0.37 -0.13 0.09 -0.23 -0.09 0.08 0.03 0.02 19 8 0.15 0.03 -0.03 0.08 -0.07 0.07 -0.03 -0.03 -0.04 20 8 -0.06 0.00 0.08 0.02 0.01 0.01 -0.06 -0.06 -0.02 21 8 -0.13 -0.01 0.02 0.11 -0.12 0.02 -0.05 -0.14 -0.02 22 1 -0.15 0.09 -0.14 0.10 -0.14 0.24 -0.11 0.03 -0.12 16 17 18 A A A Frequencies -- 509.9648 593.8346 768.4318 Red. masses -- 2.9382 3.7732 3.7631 Frc consts -- 0.4502 0.7839 1.3092 IR Inten -- 4.4934 2.4872 1.0591 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.07 -0.38 -0.10 -0.22 0.16 0.04 -0.09 0.12 2 6 0.03 0.02 -0.10 0.01 -0.04 0.05 0.02 -0.12 0.20 3 1 0.17 -0.11 -0.01 -0.11 -0.25 0.25 0.08 -0.15 0.22 4 1 0.10 -0.06 -0.06 -0.19 0.08 -0.32 0.09 -0.18 0.26 5 6 -0.09 0.14 0.02 0.21 0.10 0.04 -0.09 -0.02 0.02 6 6 -0.06 0.12 -0.01 -0.01 -0.04 -0.02 -0.11 0.25 0.02 7 1 -0.10 0.14 0.02 -0.02 0.04 0.06 -0.14 0.23 0.00 8 1 -0.21 0.08 0.01 -0.18 -0.11 0.02 -0.19 0.24 0.03 9 6 0.06 -0.08 -0.09 -0.10 -0.04 -0.06 -0.03 -0.03 -0.03 10 1 0.13 -0.14 -0.06 -0.21 -0.07 -0.04 0.11 -0.09 -0.01 11 6 0.14 -0.10 0.04 -0.08 0.07 -0.01 0.02 -0.03 -0.01 12 1 0.05 0.01 0.14 -0.01 0.08 0.01 0.13 0.01 0.05 13 1 0.09 -0.03 0.18 -0.13 0.17 -0.01 -0.09 0.19 0.08 14 1 0.35 -0.26 0.11 -0.02 0.05 0.00 0.24 -0.10 0.02 15 6 0.05 0.08 0.12 0.03 0.15 0.16 -0.03 -0.11 -0.13 16 1 0.13 0.17 0.35 -0.04 0.05 -0.02 0.06 0.02 -0.02 17 1 0.12 0.00 0.06 -0.03 0.24 0.26 0.06 -0.25 -0.34 18 1 0.18 -0.04 0.02 -0.07 0.20 0.21 0.09 -0.10 -0.15 19 8 -0.04 -0.11 0.01 0.13 -0.01 -0.17 0.18 0.09 -0.12 20 8 -0.05 -0.08 -0.03 -0.14 -0.12 -0.01 -0.03 0.00 0.04 21 8 -0.07 0.06 0.02 0.03 -0.01 0.02 -0.02 -0.02 0.02 22 1 -0.06 0.07 -0.09 0.05 -0.11 0.15 -0.02 -0.02 0.02 19 20 21 A A A Frequencies -- 821.7712 882.5383 903.9865 Red. masses -- 3.5173 2.6022 1.5540 Frc consts -- 1.3995 1.1941 0.7482 IR Inten -- 13.1029 9.0827 2.0193 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 0.20 0.03 0.11 -0.11 -0.04 -0.07 0.10 2 6 0.07 -0.02 0.09 -0.04 0.00 -0.04 0.03 0.04 -0.06 3 1 0.00 -0.13 0.20 0.03 0.09 -0.12 -0.10 0.03 -0.03 4 1 -0.06 0.07 -0.13 0.06 -0.07 0.12 -0.11 0.16 -0.22 5 6 0.21 0.13 -0.04 -0.06 -0.06 0.01 0.04 0.00 0.04 6 6 0.01 0.17 -0.05 0.17 0.06 -0.05 -0.02 -0.01 0.16 7 1 -0.04 0.36 0.13 0.37 0.20 0.13 -0.04 -0.41 -0.24 8 1 -0.07 -0.04 0.06 0.15 -0.16 0.06 0.05 0.47 -0.10 9 6 -0.01 -0.02 -0.04 0.06 -0.01 -0.12 -0.01 -0.04 -0.03 10 1 0.00 -0.09 0.00 0.13 -0.22 -0.01 0.29 -0.07 -0.03 11 6 -0.03 0.02 -0.01 -0.11 0.10 -0.07 -0.05 0.02 -0.05 12 1 0.01 0.07 0.04 -0.33 0.36 0.15 -0.10 0.19 0.12 13 1 -0.10 0.15 0.04 -0.18 0.17 0.18 -0.17 0.20 0.17 14 1 0.10 -0.04 0.01 0.17 -0.17 0.07 0.26 -0.18 0.05 15 6 0.06 -0.06 -0.14 -0.03 0.02 0.06 -0.01 -0.04 -0.03 16 1 -0.12 -0.34 -0.33 0.03 0.12 0.11 0.00 -0.02 -0.03 17 1 -0.09 0.16 0.25 0.02 -0.06 -0.10 0.01 -0.06 -0.09 18 1 -0.15 -0.21 -0.19 0.05 0.11 0.09 0.03 -0.02 -0.03 19 8 -0.20 -0.09 0.10 0.00 0.02 -0.01 -0.01 -0.01 0.01 20 8 0.03 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 -0.06 0.05 -0.03 -0.14 0.12 0.02 0.02 -0.02 22 1 -0.04 -0.02 0.01 -0.06 -0.04 0.04 0.04 -0.06 0.10 22 23 24 A A A Frequencies -- 956.6461 968.1011 1016.1065 Red. masses -- 1.4129 1.7104 1.8627 Frc consts -- 0.7619 0.9445 1.1331 IR Inten -- 0.9099 6.7524 4.1907 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.03 0.29 -0.05 -0.02 -0.15 -0.06 0.02 -0.24 2 6 -0.01 -0.11 0.03 0.00 0.03 0.06 -0.01 0.05 0.08 3 1 -0.04 0.25 -0.26 0.08 -0.21 0.25 0.12 -0.27 0.33 4 1 0.06 -0.07 0.38 0.01 -0.04 -0.08 0.04 -0.08 -0.09 5 6 -0.01 0.01 -0.08 -0.02 0.09 0.01 -0.03 0.10 -0.01 6 6 -0.01 -0.03 0.03 -0.07 -0.10 0.00 0.14 -0.08 0.00 7 1 -0.09 -0.10 -0.06 -0.23 -0.11 -0.05 0.17 -0.08 0.01 8 1 0.07 0.07 -0.03 -0.19 -0.03 -0.04 0.21 -0.09 0.01 9 6 0.01 -0.01 0.00 0.10 0.02 -0.01 -0.01 -0.07 0.01 10 1 0.09 -0.02 0.00 0.03 -0.01 0.01 -0.02 -0.04 -0.01 11 6 -0.01 0.02 -0.02 0.04 0.12 -0.03 -0.08 -0.03 0.03 12 1 -0.07 0.08 0.03 -0.51 0.27 0.03 0.23 -0.13 -0.02 13 1 -0.02 0.01 0.05 0.27 -0.41 0.03 -0.20 0.26 -0.03 14 1 0.05 -0.05 0.02 -0.23 -0.06 0.06 0.02 0.12 -0.04 15 6 0.01 0.12 -0.02 -0.02 -0.02 -0.06 -0.08 0.02 -0.07 16 1 -0.03 -0.02 0.30 0.01 0.02 0.07 0.06 0.17 0.34 17 1 0.05 0.15 0.44 0.03 -0.07 -0.05 0.10 -0.16 -0.06 18 1 -0.03 -0.36 -0.29 0.04 -0.13 -0.14 0.12 -0.28 -0.30 19 8 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 -0.01 0.01 -0.05 0.03 0.00 0.05 -0.04 22 1 0.01 0.00 0.01 -0.02 0.03 -0.03 0.02 0.01 -0.01 25 26 27 A A A Frequencies -- 1028.2516 1075.0197 1105.0822 Red. masses -- 1.3281 1.8177 1.7654 Frc consts -- 0.8274 1.2377 1.2703 IR Inten -- 2.8791 2.8049 5.7341 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.22 0.44 0.01 -0.12 0.24 -0.05 -0.14 0.09 2 6 0.10 -0.02 -0.04 0.05 -0.03 0.00 0.06 0.02 0.05 3 1 -0.22 0.11 -0.08 -0.09 0.05 -0.05 -0.03 -0.14 0.20 4 1 -0.17 0.25 -0.22 -0.06 0.09 -0.05 -0.05 0.06 -0.18 5 6 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.03 -0.01 -0.09 6 6 0.01 0.03 -0.01 -0.07 -0.01 -0.08 -0.02 -0.03 -0.05 7 1 0.19 0.02 0.01 -0.35 0.15 0.04 -0.16 0.11 0.06 8 1 -0.17 0.04 -0.01 -0.05 -0.20 0.02 0.47 -0.20 0.03 9 6 -0.03 0.03 -0.05 0.14 -0.09 0.09 -0.10 0.11 0.10 10 1 -0.20 0.04 -0.04 0.29 -0.17 0.12 0.09 0.08 0.10 11 6 0.04 0.00 0.03 -0.09 0.04 0.01 0.05 -0.05 -0.11 12 1 0.01 -0.08 -0.06 0.02 0.07 0.05 -0.08 0.18 0.12 13 1 0.12 -0.14 -0.08 -0.20 0.26 0.04 0.00 -0.04 0.19 14 1 -0.13 0.07 -0.01 0.01 0.08 -0.01 0.38 -0.38 0.05 15 6 -0.09 0.01 0.00 -0.05 -0.01 0.06 -0.02 0.02 0.04 16 1 0.10 0.26 0.34 0.04 0.15 0.06 0.03 0.11 0.09 17 1 0.11 -0.22 -0.17 0.02 -0.12 -0.20 0.01 -0.02 -0.03 18 1 0.17 -0.10 -0.12 0.08 0.15 0.12 0.03 0.05 0.04 19 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 20 8 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 21 8 -0.01 -0.03 0.03 0.02 0.04 -0.04 0.00 -0.01 -0.02 22 1 0.00 -0.06 0.05 -0.06 0.34 -0.37 0.04 -0.15 0.18 28 29 30 A A A Frequencies -- 1136.5726 1185.2488 1205.4292 Red. masses -- 1.9232 2.4974 1.7403 Frc consts -- 1.4637 2.0671 1.4899 IR Inten -- 37.2730 81.6581 4.7483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.13 -0.01 0.10 0.22 -0.11 0.02 0.10 -0.08 2 6 0.05 0.05 0.01 -0.09 -0.05 0.00 -0.03 0.00 -0.04 3 1 -0.08 -0.13 0.18 0.17 0.11 -0.18 0.01 0.09 -0.13 4 1 -0.08 0.11 -0.28 0.10 -0.17 0.32 0.00 -0.01 0.04 5 6 -0.10 -0.07 0.04 0.17 0.10 -0.02 0.05 0.00 0.13 6 6 -0.08 -0.05 -0.02 -0.05 -0.09 0.00 0.02 0.01 -0.04 7 1 0.28 -0.10 -0.01 -0.10 -0.11 -0.03 0.33 0.05 0.07 8 1 -0.18 -0.05 -0.03 -0.18 0.04 -0.06 -0.42 -0.03 0.00 9 6 0.07 0.14 -0.04 0.01 0.19 -0.05 -0.05 0.00 0.15 10 1 0.14 0.10 -0.02 0.06 0.28 -0.09 -0.33 -0.27 0.29 11 6 -0.04 -0.06 0.01 -0.02 -0.08 -0.02 0.02 -0.01 -0.08 12 1 0.23 -0.09 0.02 0.22 -0.07 0.03 -0.10 0.17 0.09 13 1 -0.15 0.22 -0.01 -0.11 0.15 0.01 -0.01 -0.04 0.17 14 1 0.17 0.04 -0.04 0.25 -0.05 -0.03 0.17 -0.25 0.04 15 6 0.05 0.05 -0.04 -0.08 -0.05 0.02 -0.01 0.01 -0.05 16 1 -0.07 -0.17 0.00 0.09 0.24 0.05 -0.01 -0.03 0.07 17 1 -0.01 0.17 0.29 0.04 -0.21 -0.28 0.05 -0.06 0.01 18 1 -0.13 -0.18 -0.14 0.20 0.10 0.04 0.02 -0.15 -0.15 19 8 0.03 0.02 0.01 -0.02 -0.04 -0.03 0.01 0.01 -0.01 20 8 -0.01 -0.02 -0.02 0.01 0.03 0.03 -0.01 -0.01 -0.01 21 8 0.01 -0.06 0.07 0.01 -0.05 0.07 0.03 0.01 -0.05 22 1 -0.09 0.30 -0.35 -0.04 0.11 -0.13 -0.03 0.20 -0.24 31 32 33 A A A Frequencies -- 1276.3206 1278.8944 1298.3333 Red. masses -- 3.9400 2.4064 1.9420 Frc consts -- 3.7815 2.3190 1.9287 IR Inten -- 10.5117 32.4495 23.0106 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.09 -0.06 0.06 -0.08 0.33 -0.09 -0.01 -0.15 2 6 -0.02 -0.01 -0.03 0.04 -0.07 0.00 -0.03 0.06 0.03 3 1 0.00 0.08 -0.11 -0.10 0.02 -0.04 0.13 -0.11 0.14 4 1 -0.02 0.02 0.01 -0.02 0.08 0.20 0.10 -0.16 -0.07 5 6 0.07 -0.01 0.11 -0.12 0.22 -0.07 0.09 -0.14 -0.11 6 6 0.01 -0.02 -0.07 0.05 -0.06 0.05 -0.02 0.05 0.08 7 1 -0.38 0.15 0.02 0.23 -0.13 0.00 -0.23 -0.02 -0.04 8 1 -0.15 -0.14 0.00 0.15 0.08 -0.02 0.18 0.19 0.01 9 6 0.04 0.04 0.01 -0.03 0.00 -0.01 -0.04 -0.02 -0.05 10 1 0.39 0.23 -0.08 -0.41 -0.08 0.04 -0.49 -0.12 0.01 11 6 -0.02 -0.01 0.01 0.00 -0.01 -0.02 0.02 0.00 -0.01 12 1 0.07 -0.01 0.02 -0.01 0.01 0.00 -0.07 -0.01 -0.04 13 1 -0.04 0.05 -0.01 -0.01 0.00 0.02 0.03 -0.03 -0.03 14 1 0.04 0.05 -0.02 0.05 -0.07 0.01 -0.02 -0.05 0.02 15 6 -0.05 0.00 -0.02 0.05 -0.09 0.04 -0.04 0.03 0.02 16 1 -0.03 0.00 0.04 0.02 -0.04 -0.32 0.05 0.14 0.21 17 1 0.07 -0.14 -0.09 -0.16 0.08 -0.22 0.05 -0.04 0.10 18 1 0.07 -0.12 -0.12 -0.09 0.15 0.19 0.09 0.07 0.02 19 8 0.05 0.21 0.20 0.03 0.06 0.07 -0.01 0.06 0.07 20 8 -0.05 -0.20 -0.20 -0.02 -0.07 -0.07 0.00 -0.04 -0.05 21 8 -0.03 0.00 -0.01 0.03 -0.01 0.02 0.04 -0.01 0.03 22 1 0.07 -0.33 0.38 -0.06 0.27 -0.32 -0.07 0.36 -0.42 34 35 36 A A A Frequencies -- 1348.4618 1351.4660 1397.0437 Red. masses -- 1.3757 1.4150 1.2645 Frc consts -- 1.4738 1.5228 1.4541 IR Inten -- 7.0156 6.4222 12.9174 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 0.01 -0.07 -0.07 0.05 -0.06 -0.08 0.17 2 6 -0.02 0.00 -0.02 -0.02 0.02 0.02 -0.01 0.03 -0.04 3 1 0.05 0.01 -0.03 0.09 -0.13 0.14 0.02 -0.14 0.10 4 1 0.00 0.00 0.05 0.12 -0.15 0.07 0.13 -0.08 0.17 5 6 0.05 0.02 0.05 0.02 -0.01 -0.16 0.02 0.00 0.01 6 6 -0.12 0.00 -0.02 -0.03 0.01 0.01 -0.05 0.02 -0.02 7 1 0.44 0.01 0.08 0.58 -0.13 -0.02 0.30 -0.03 0.00 8 1 0.57 -0.07 0.01 -0.47 0.07 -0.02 0.10 -0.07 0.03 9 6 -0.07 -0.02 -0.03 0.01 0.01 0.04 0.02 -0.10 0.05 10 1 0.43 -0.26 0.07 0.29 -0.18 0.13 -0.09 0.72 -0.34 11 6 0.02 0.04 0.04 0.00 0.01 0.01 0.02 -0.01 -0.04 12 1 -0.03 -0.10 -0.10 0.05 0.00 0.01 -0.14 0.13 0.07 13 1 0.11 -0.13 -0.08 0.02 -0.04 0.04 -0.08 0.12 0.14 14 1 -0.08 0.00 0.05 -0.04 0.03 0.00 -0.11 -0.02 -0.03 15 6 -0.02 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 -0.01 16 1 -0.06 -0.05 -0.06 0.07 0.13 0.05 0.03 0.05 0.03 17 1 0.08 -0.12 -0.09 -0.06 0.06 0.07 -0.01 0.01 0.01 18 1 0.07 -0.09 -0.08 0.05 0.17 0.12 0.01 -0.01 -0.02 19 8 0.01 0.01 0.01 -0.01 0.02 0.03 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 21 8 0.02 0.00 0.00 -0.02 0.01 -0.03 0.00 0.01 0.02 22 1 -0.03 0.15 -0.16 0.04 -0.17 0.19 -0.01 0.05 -0.05 37 38 39 A A A Frequencies -- 1409.9612 1419.8148 1425.6283 Red. masses -- 1.3519 1.2803 1.2721 Frc consts -- 1.5835 1.5207 1.5233 IR Inten -- 17.6075 13.2209 17.3708 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.15 0.40 0.00 0.01 -0.07 0.11 0.16 -0.20 2 6 -0.01 0.05 -0.12 0.00 -0.01 0.02 0.01 -0.04 0.04 3 1 -0.06 -0.35 0.25 0.01 0.07 -0.05 0.00 0.18 -0.14 4 1 0.24 -0.07 0.44 -0.03 0.00 -0.09 -0.19 0.14 -0.19 5 6 0.00 0.00 0.07 0.00 -0.01 -0.01 -0.01 0.02 0.03 6 6 0.02 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 7 1 -0.22 0.05 0.01 0.05 0.00 0.00 0.07 0.06 0.07 8 1 0.04 -0.02 0.00 -0.05 0.00 0.00 0.09 0.04 -0.03 9 6 -0.01 0.03 -0.02 0.02 -0.05 0.02 -0.02 -0.02 0.00 10 1 0.06 -0.18 0.08 -0.04 0.25 -0.13 0.09 0.08 -0.04 11 6 -0.02 0.02 0.02 -0.10 0.11 -0.01 0.02 0.00 0.00 12 1 0.10 -0.09 -0.07 0.42 -0.26 -0.26 -0.07 0.01 -0.01 13 1 0.06 -0.11 -0.08 0.16 -0.44 0.00 -0.01 0.04 0.01 14 1 0.11 -0.05 0.05 0.36 -0.40 0.22 -0.06 0.00 0.00 15 6 0.00 -0.04 -0.07 0.00 0.00 0.01 -0.01 -0.08 -0.10 16 1 0.08 0.07 0.20 0.01 0.02 0.00 0.21 0.25 0.31 17 1 -0.03 0.06 0.27 -0.02 0.02 -0.02 -0.15 0.19 0.47 18 1 0.01 0.22 0.09 -0.01 -0.02 0.00 0.05 0.42 0.20 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.04 -0.05 40 41 42 A A A Frequencies -- 1442.1378 1480.7784 1490.5478 Red. masses -- 1.5711 1.0852 1.0543 Frc consts -- 1.9251 1.4020 1.3801 IR Inten -- 19.4371 0.7073 2.4279 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.10 0.02 -0.16 -0.21 -0.12 0.30 0.39 0.17 2 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 3 1 0.06 -0.04 0.01 -0.19 0.11 -0.04 0.25 -0.27 0.15 4 1 -0.05 0.05 0.01 0.13 -0.13 0.05 -0.23 0.28 0.03 5 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 6 6 -0.12 0.01 0.01 -0.01 -0.08 -0.01 0.00 -0.02 0.00 7 1 0.21 -0.02 0.04 0.05 0.42 0.47 0.02 0.10 0.12 8 1 0.38 -0.01 0.01 0.06 0.54 -0.32 -0.05 0.16 -0.09 9 6 0.17 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.57 -0.18 0.11 -0.02 0.01 0.00 0.00 0.03 -0.01 11 6 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 0.18 0.16 0.20 -0.01 -0.03 -0.04 0.01 -0.08 -0.09 13 1 0.00 -0.11 -0.02 -0.03 0.06 0.03 -0.05 0.08 0.11 14 1 0.20 0.21 -0.12 -0.05 -0.05 0.02 -0.13 -0.13 0.06 15 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.03 -0.01 16 1 0.02 0.02 0.06 -0.02 -0.04 0.02 -0.11 -0.26 0.26 17 1 0.00 0.00 0.03 0.02 -0.02 -0.05 0.14 -0.14 -0.14 18 1 0.00 0.04 0.01 -0.05 -0.01 0.01 -0.28 0.09 0.11 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.25 0.28 0.01 -0.03 0.04 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1492.5476 1501.1524 1505.1885 Red. masses -- 1.0527 1.0513 1.0972 Frc consts -- 1.3817 1.3958 1.4646 IR Inten -- 0.3207 5.7046 1.1581 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.11 -0.24 -0.05 -0.07 0.05 0.01 0.02 -0.02 2 6 0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.35 -0.13 0.16 0.06 0.06 -0.06 -0.02 -0.01 0.01 4 1 -0.14 0.31 0.29 0.06 -0.10 -0.08 -0.02 0.03 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.02 6 6 0.00 0.00 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 7 1 0.01 0.01 0.01 -0.07 0.00 -0.02 0.01 0.06 0.06 8 1 -0.03 0.03 -0.01 0.04 -0.02 0.01 -0.09 0.08 -0.04 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.06 -0.03 0.01 10 1 -0.03 0.02 -0.01 0.09 -0.06 -0.01 0.14 0.13 -0.07 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 0.01 12 1 0.10 0.00 0.01 0.50 0.16 0.23 0.00 0.29 0.31 13 1 -0.02 -0.02 0.16 0.02 -0.26 0.60 0.17 -0.31 -0.29 14 1 -0.11 -0.03 0.01 -0.37 0.13 -0.08 0.39 0.40 -0.20 15 6 -0.04 0.01 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 16 1 -0.10 -0.05 -0.31 -0.01 -0.05 0.08 -0.11 -0.22 0.11 17 1 0.21 -0.18 0.29 0.02 -0.02 -0.02 0.18 -0.17 0.02 18 1 0.47 0.09 -0.05 -0.08 0.04 0.03 -0.05 0.15 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 22 1 0.00 0.00 0.00 -0.01 0.05 -0.04 -0.02 0.09 -0.11 46 47 48 A A A Frequencies -- 1511.1757 1520.3103 3006.5349 Red. masses -- 1.0632 1.0629 1.0832 Frc consts -- 1.4305 1.4475 5.7689 IR Inten -- 11.6694 8.5483 34.6367 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.18 -0.11 0.12 0.14 0.37 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 -0.15 -0.16 0.15 0.50 -0.08 -0.04 0.00 0.00 0.00 4 1 -0.13 0.25 0.20 -0.03 -0.09 -0.27 0.00 0.00 0.00 5 6 0.02 -0.04 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 7 1 -0.02 0.08 0.08 -0.05 0.14 0.15 0.00 0.02 -0.02 8 1 -0.02 0.10 -0.05 -0.03 0.17 -0.10 0.00 -0.04 -0.07 9 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.04 -0.07 10 1 0.09 0.00 -0.01 0.02 0.02 -0.01 0.03 0.42 0.89 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.07 0.11 0.12 0.02 0.04 0.05 0.01 0.03 -0.03 13 1 0.06 -0.13 0.01 0.02 -0.05 -0.01 -0.06 -0.03 -0.01 14 1 0.04 0.14 -0.07 0.04 0.05 -0.03 0.00 -0.02 -0.05 15 6 0.02 -0.02 0.03 -0.02 0.00 0.02 0.00 0.00 0.00 16 1 0.21 0.37 -0.05 0.03 0.16 -0.37 0.01 0.00 0.00 17 1 -0.37 0.35 -0.21 -0.03 0.05 0.21 -0.02 -0.02 0.00 18 1 -0.14 -0.32 -0.13 0.39 -0.08 -0.13 -0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.05 -0.05 0.00 0.02 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3043.4214 3058.5465 3062.2245 Red. masses -- 1.0362 1.0361 1.0445 Frc consts -- 5.6550 5.7107 5.7707 IR Inten -- 18.8278 15.8136 25.6437 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.17 0.12 0.02 0.46 -0.32 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 3 1 0.00 0.00 0.00 -0.02 -0.10 -0.11 0.06 0.28 0.31 4 1 0.00 0.00 0.00 0.11 0.08 -0.03 -0.29 -0.21 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 7 1 0.01 0.04 -0.04 -0.01 -0.06 0.07 -0.06 -0.31 0.33 8 1 0.00 0.01 0.03 0.00 -0.03 -0.06 -0.01 -0.15 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 -0.01 -0.02 11 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.35 0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.59 0.28 0.10 0.01 0.01 0.00 0.04 0.02 0.01 14 1 -0.02 -0.23 -0.49 0.00 0.00 0.00 0.00 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.47 -0.25 -0.05 0.09 -0.05 -0.01 17 1 0.00 0.00 0.00 -0.34 -0.32 0.07 -0.06 -0.06 0.01 18 1 0.00 0.00 0.00 -0.12 0.32 -0.51 -0.02 0.07 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3064.6405 3115.2260 3116.1780 Red. masses -- 1.0524 1.1031 1.1010 Frc consts -- 5.8238 6.3071 6.2993 IR Inten -- 0.7266 7.0255 26.6701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.21 0.04 0.03 -0.02 0.00 0.01 0.00 0.00 2 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.18 -0.21 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 4 1 0.20 0.14 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.06 0.00 0.01 0.00 -0.09 0.00 0.00 -0.01 7 1 -0.08 -0.44 0.45 -0.07 -0.41 0.40 -0.01 -0.04 0.04 8 1 -0.01 -0.22 -0.44 0.01 0.36 0.68 0.00 0.06 0.12 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.02 0.05 0.00 0.03 0.06 11 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.06 -0.07 -0.01 12 1 0.00 -0.01 0.01 0.01 0.04 -0.04 0.06 0.35 -0.36 13 1 0.05 0.02 0.01 -0.10 -0.05 -0.01 0.65 0.30 0.10 14 1 0.00 -0.01 -0.03 0.00 -0.09 -0.19 -0.01 0.18 0.39 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.07 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 17 1 0.10 0.09 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.03 -0.09 0.15 -0.01 0.02 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3133.2390 3136.0431 3143.2698 Red. masses -- 1.1028 1.1029 1.1017 Frc consts -- 6.3785 6.3905 6.4130 IR Inten -- 21.0885 21.7092 13.4531 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.00 -0.06 0.04 0.01 0.54 -0.37 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.05 3 1 -0.01 -0.02 -0.03 0.02 0.06 0.07 -0.10 -0.41 -0.47 4 1 0.01 0.01 0.00 -0.04 -0.03 0.01 0.23 0.19 -0.06 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 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.02 -0.08 0.08 0.00 -0.03 0.03 0.00 0.02 -0.02 8 1 0.00 0.06 0.11 0.00 0.03 0.05 0.00 -0.02 -0.03 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.07 0.00 0.01 0.02 0.00 -0.01 -0.01 11 6 0.00 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.09 -0.49 0.47 -0.01 -0.07 0.06 0.00 0.01 -0.01 13 1 0.03 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.30 0.61 0.00 0.04 0.08 0.00 -0.01 -0.02 15 6 0.01 -0.01 0.01 -0.05 0.06 -0.04 0.01 0.02 -0.01 16 1 -0.09 0.05 0.01 0.59 -0.31 -0.08 -0.01 0.01 0.00 17 1 0.01 0.01 0.00 -0.12 -0.10 0.01 -0.16 -0.15 0.03 18 1 -0.02 0.05 -0.08 0.13 -0.35 0.58 0.03 -0.08 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3147.9068 3162.6412 3900.2030 Red. masses -- 1.1020 1.1027 1.0664 Frc consts -- 6.4340 6.4987 9.5574 IR Inten -- 13.9365 2.4640 29.0274 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.08 -0.01 0.12 -0.10 -0.02 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 -0.07 -0.06 -0.01 0.00 0.00 0.00 3 1 -0.03 -0.14 -0.16 0.06 0.33 0.39 0.00 0.00 0.00 4 1 -0.01 -0.01 0.01 0.65 0.48 -0.19 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.08 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.40 -0.23 -0.04 0.04 -0.02 0.00 0.00 0.00 0.00 17 1 0.58 0.56 -0.11 0.06 0.06 -0.01 0.00 0.00 0.00 18 1 -0.06 0.11 -0.18 0.00 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 -0.36 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 726.622471770.976871966.51006 X 0.99856 -0.05308 0.00792 Y 0.05302 0.99856 0.00775 Z -0.00832 -0.00732 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11920 0.04891 0.04404 Rotational constants (GHZ): 2.48374 1.01907 0.91774 Zero-point vibrational energy 499452.7 (Joules/Mol) 119.37205 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.39 159.80 169.95 251.63 322.71 (Kelvin) 351.38 363.25 411.55 415.38 451.23 482.86 531.15 563.43 658.70 693.95 733.72 854.39 1105.60 1182.34 1269.77 1300.63 1376.40 1392.88 1461.95 1479.42 1546.71 1589.96 1635.27 1705.31 1734.34 1836.34 1840.04 1868.01 1940.13 1944.46 2010.03 2028.62 2042.79 2051.16 2074.91 2130.51 2144.56 2147.44 2159.82 2165.63 2174.24 2187.38 4325.73 4378.80 4400.56 4405.85 4409.33 4482.11 4483.48 4508.03 4512.06 4522.46 4529.13 4550.33 5611.52 Zero-point correction= 0.190231 (Hartree/Particle) Thermal correction to Energy= 0.201246 Thermal correction to Enthalpy= 0.202190 Thermal correction to Gibbs Free Energy= 0.153761 Sum of electronic and zero-point Energies= -461.860235 Sum of electronic and thermal Energies= -461.849221 Sum of electronic and thermal Enthalpies= -461.848276 Sum of electronic and thermal Free Energies= -461.896706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.284 40.467 101.928 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.316 Vibrational 124.506 34.506 30.664 Vibration 1 0.596 1.976 4.623 Vibration 2 0.607 1.940 3.250 Vibration 3 0.608 1.934 3.131 Vibration 4 0.627 1.873 2.382 Vibration 5 0.649 1.804 1.924 Vibration 6 0.660 1.772 1.772 Vibration 7 0.664 1.759 1.713 Vibration 8 0.684 1.700 1.497 Vibration 9 0.685 1.695 1.482 Vibration 10 0.701 1.648 1.343 Vibration 11 0.717 1.604 1.233 Vibration 12 0.741 1.536 1.083 Vibration 13 0.759 1.488 0.994 Vibration 14 0.816 1.344 0.772 Vibration 15 0.839 1.289 0.704 Vibration 16 0.865 1.228 0.634 Vibration 17 0.951 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.188392D-70 -70.724937 -162.850186 Total V=0 0.596046D+17 16.775280 38.626509 Vib (Bot) 0.274108D-84 -84.562079 -194.711382 Vib (Bot) 1 0.374429D+01 0.573369 1.320231 Vib (Bot) 2 0.184361D+01 0.265669 0.611726 Vib (Bot) 3 0.173077D+01 0.238239 0.548567 Vib (Bot) 4 0.115044D+01 0.060862 0.140140 Vib (Bot) 5 0.880282D+00 -0.055378 -0.127513 Vib (Bot) 6 0.801328D+00 -0.096190 -0.221485 Vib (Bot) 7 0.772129D+00 -0.112310 -0.258603 Vib (Bot) 8 0.669978D+00 -0.173939 -0.400510 Vib (Bot) 9 0.662850D+00 -0.178585 -0.411207 Vib (Bot) 10 0.601658D+00 -0.220650 -0.508066 Vib (Bot) 11 0.554813D+00 -0.255853 -0.589123 Vib (Bot) 12 0.493438D+00 -0.306768 -0.706359 Vib (Bot) 13 0.457928D+00 -0.339203 -0.781044 Vib (Bot) 14 0.372186D+00 -0.429240 -0.988362 Vib (Bot) 15 0.346064D+00 -0.460843 -1.061131 Vib (Bot) 16 0.319422D+00 -0.495635 -1.141242 Vib (Bot) 17 0.253043D+00 -0.596805 -1.374195 Vib (V=0) 0.867238D+03 2.938138 6.765313 Vib (V=0) 1 0.427752D+01 0.631192 1.453374 Vib (V=0) 2 0.241021D+01 0.382055 0.879714 Vib (V=0) 3 0.230155D+01 0.362020 0.833581 Vib (V=0) 4 0.175439D+01 0.244127 0.562123 Vib (V=0) 5 0.151237D+01 0.179659 0.413679 Vib (V=0) 6 0.144452D+01 0.159725 0.367780 Vib (V=0) 7 0.141988D+01 0.152252 0.350574 Vib (V=0) 8 0.133599D+01 0.125802 0.289669 Vib (V=0) 9 0.133028D+01 0.123944 0.285392 Vib (V=0) 10 0.128230D+01 0.107989 0.248655 Vib (V=0) 11 0.124687D+01 0.095822 0.220638 Vib (V=0) 12 0.120248D+01 0.080079 0.184388 Vib (V=0) 13 0.117801D+01 0.071149 0.163827 Vib (V=0) 14 0.112332D+01 0.050502 0.116285 Vib (V=0) 15 0.110808D+01 0.044571 0.102628 Vib (V=0) 16 0.109332D+01 0.038748 0.089220 Vib (V=0) 17 0.106038D+01 0.025463 0.058632 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.569450D+06 5.755455 13.252426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000800 -0.000003065 0.000000750 2 6 -0.000003795 0.000002720 0.000001166 3 1 0.000001987 0.000006139 0.000003632 4 1 0.000002396 -0.000000355 0.000001387 5 6 -0.000012572 -0.000010839 -0.000012138 6 6 0.000007682 0.000004361 0.000004221 7 1 0.000001992 0.000003755 -0.000004406 8 1 0.000000451 0.000001272 0.000000510 9 6 -0.000004582 -0.000023943 0.000022440 10 1 0.000002721 0.000002161 -0.000005184 11 6 0.000003001 0.000005723 -0.000005461 12 1 0.000000934 0.000003029 -0.000002923 13 1 -0.000003370 -0.000002310 -0.000001721 14 1 0.000000982 0.000002169 0.000001888 15 6 0.000001393 0.000003061 0.000004844 16 1 0.000003268 -0.000000900 0.000000262 17 1 -0.000003606 -0.000000411 0.000002950 18 1 0.000000756 0.000000232 -0.000004002 19 8 0.000003992 -0.000002730 -0.000003706 20 8 -0.000002021 0.000000589 0.000005320 21 8 0.000010346 0.000011340 -0.000010964 22 1 -0.000012754 -0.000001998 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023943 RMS 0.000006263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012430 RMS 0.000003137 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 --- 0.00212 0.00261 0.00283 0.00305 0.00393 Eigenvalues --- 0.00430 0.00704 0.03399 0.03779 0.04003 Eigenvalues --- 0.04280 0.04426 0.04477 0.04505 0.04542 Eigenvalues --- 0.04614 0.04696 0.05758 0.06798 0.07023 Eigenvalues --- 0.07183 0.07705 0.11080 0.12292 0.12376 Eigenvalues --- 0.12632 0.13356 0.13502 0.13687 0.14377 Eigenvalues --- 0.14700 0.15050 0.15917 0.18113 0.18787 Eigenvalues --- 0.19544 0.20206 0.21457 0.23511 0.27952 Eigenvalues --- 0.29313 0.29608 0.31309 0.31532 0.33603 Eigenvalues --- 0.33644 0.33942 0.34059 0.34143 0.34233 Eigenvalues --- 0.34336 0.34469 0.34538 0.34870 0.35104 Eigenvalues --- 0.35401 0.36221 0.37584 0.53293 0.54746 Angle between quadratic step and forces= 72.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010587 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 0.00000 0.00000 -0.00001 -0.00001 2.05996 R2 2.05660 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.86681 0.00000 0.00000 -0.00001 -0.00001 2.86680 R5 2.89599 0.00000 0.00000 0.00001 0.00001 2.89601 R6 2.86669 0.00000 0.00000 0.00003 0.00003 2.86672 R7 2.80690 0.00000 0.00000 -0.00004 -0.00004 2.80686 R8 2.06334 -0.00001 0.00000 -0.00002 -0.00002 2.06333 R9 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R10 2.87505 -0.00001 0.00000 -0.00003 -0.00003 2.87502 R11 2.07242 0.00000 0.00000 -0.00002 -0.00002 2.07241 R12 2.87378 0.00000 0.00000 -0.00002 -0.00002 2.87376 R13 2.68797 0.00001 0.00000 0.00007 0.00007 2.68804 R14 2.06007 0.00000 0.00000 -0.00001 -0.00001 2.06006 R15 2.06309 0.00000 0.00000 -0.00002 -0.00002 2.06308 R16 2.06041 0.00000 0.00000 -0.00001 -0.00001 2.06040 R17 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 R18 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05721 R19 2.06010 0.00000 0.00000 -0.00001 -0.00001 2.06009 R20 2.45198 0.00000 0.00000 -0.00001 -0.00001 2.45198 R21 1.80901 -0.00001 0.00000 -0.00002 -0.00002 1.80899 A1 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A2 1.91015 0.00000 0.00000 0.00003 0.00003 1.91018 A3 1.92522 0.00000 0.00000 -0.00001 -0.00001 1.92521 A4 1.89685 0.00000 0.00000 -0.00002 -0.00002 1.89683 A5 1.92237 0.00000 0.00000 0.00004 0.00004 1.92241 A6 1.90812 0.00000 0.00000 -0.00004 -0.00004 1.90808 A7 1.98441 0.00000 0.00000 0.00003 0.00003 1.98444 A8 1.95761 0.00000 0.00000 -0.00005 -0.00005 1.95756 A9 1.87816 0.00000 0.00000 0.00006 0.00006 1.87821 A10 1.97718 0.00000 0.00000 -0.00004 -0.00004 1.97715 A11 1.86135 0.00000 0.00000 0.00001 0.00001 1.86136 A12 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 A13 1.87650 0.00000 0.00000 0.00000 0.00000 1.87650 A14 1.90253 0.00000 0.00000 -0.00001 -0.00001 1.90252 A15 2.03301 0.00000 0.00000 0.00003 0.00003 2.03304 A16 1.86966 0.00000 0.00000 -0.00001 -0.00001 1.86965 A17 1.86941 0.00000 0.00000 0.00001 0.00001 1.86941 A18 1.90592 0.00000 0.00000 -0.00002 -0.00002 1.90590 A19 1.89983 0.00000 0.00000 0.00006 0.00006 1.89989 A20 1.93404 0.00001 0.00000 0.00003 0.00003 1.93407 A21 1.89387 -0.00001 0.00000 -0.00005 -0.00005 1.89382 A22 1.89454 0.00000 0.00000 0.00004 0.00004 1.89457 A23 1.90312 0.00000 0.00000 -0.00003 -0.00003 1.90308 A24 1.93790 0.00000 0.00000 -0.00004 -0.00004 1.93787 A25 1.93465 0.00000 0.00000 0.00000 0.00000 1.93465 A26 1.93236 0.00000 0.00000 0.00001 0.00001 1.93237 A27 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A28 1.88043 0.00000 0.00000 0.00000 0.00000 1.88043 A29 1.89734 0.00000 0.00000 0.00000 0.00000 1.89735 A30 1.89263 0.00000 0.00000 -0.00001 -0.00001 1.89262 A31 1.92030 0.00000 0.00000 0.00001 0.00001 1.92030 A32 1.91338 0.00000 0.00000 0.00002 0.00002 1.91339 A33 1.94326 0.00000 0.00000 -0.00001 -0.00001 1.94325 A34 1.89009 0.00000 0.00000 -0.00002 -0.00002 1.89007 A35 1.89484 0.00000 0.00000 0.00001 0.00001 1.89485 A36 1.90104 0.00000 0.00000 0.00000 0.00000 1.90104 A37 1.97821 0.00001 0.00000 0.00002 0.00002 1.97824 A38 1.89785 0.00000 0.00000 -0.00001 -0.00001 1.89783 D1 3.09711 0.00000 0.00000 -0.00011 -0.00011 3.09700 D2 -0.91435 0.00000 0.00000 -0.00018 -0.00018 -0.91453 D3 1.03977 0.00000 0.00000 -0.00018 -0.00018 1.03959 D4 0.99829 0.00000 0.00000 -0.00013 -0.00013 0.99817 D5 -3.01316 0.00000 0.00000 -0.00020 -0.00020 -3.01336 D6 -1.05904 0.00000 0.00000 -0.00020 -0.00020 -1.05924 D7 -1.08483 0.00000 0.00000 -0.00010 -0.00010 -1.08493 D8 1.18690 0.00000 0.00000 -0.00017 -0.00017 1.18672 D9 3.14102 0.00000 0.00000 -0.00017 -0.00017 3.14085 D10 -2.73667 0.00000 0.00000 -0.00009 -0.00009 -2.73677 D11 -0.71555 0.00000 0.00000 -0.00011 -0.00011 -0.71566 D12 1.44992 0.00000 0.00000 -0.00012 -0.00012 1.44981 D13 1.28459 0.00000 0.00000 -0.00001 -0.00001 1.28458 D14 -2.97747 0.00000 0.00000 -0.00003 -0.00003 -2.97750 D15 -0.81199 0.00000 0.00000 -0.00004 -0.00004 -0.81203 D16 -0.66966 0.00000 0.00000 0.00000 0.00000 -0.66966 D17 1.35147 0.00000 0.00000 -0.00001 -0.00001 1.35145 D18 -2.76624 0.00000 0.00000 -0.00003 -0.00003 -2.76627 D19 1.04993 0.00000 0.00000 0.00006 0.00006 1.04999 D20 -1.02687 0.00000 0.00000 0.00007 0.00007 -1.02680 D21 -3.13165 0.00000 0.00000 0.00007 0.00007 -3.13158 D22 -2.95782 0.00000 0.00000 0.00002 0.00002 -2.95780 D23 1.24857 0.00000 0.00000 0.00003 0.00003 1.24860 D24 -0.85621 0.00000 0.00000 0.00003 0.00003 -0.85618 D25 -0.95949 0.00000 0.00000 0.00001 0.00001 -0.95947 D26 -3.03629 0.00000 0.00000 0.00003 0.00003 -3.03626 D27 1.14212 0.00000 0.00000 0.00003 0.00003 1.14214 D28 1.09600 0.00000 0.00000 0.00003 0.00003 1.09603 D29 -1.03936 0.00000 0.00000 -0.00004 -0.00004 -1.03940 D30 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D31 1.04377 0.00000 0.00000 0.00000 0.00000 1.04377 D32 3.12597 0.00000 0.00000 0.00010 0.00010 3.12607 D33 -1.02525 0.00000 0.00000 0.00004 0.00004 -1.02520 D34 -1.05661 0.00000 0.00000 -0.00002 -0.00002 -1.05663 D35 1.02559 0.00000 0.00000 0.00008 0.00008 1.02566 D36 -3.12562 0.00000 0.00000 0.00002 0.00002 -3.12561 D37 -3.07568 0.00000 0.00000 -0.00001 -0.00001 -3.07569 D38 -0.99349 0.00000 0.00000 0.00009 0.00009 -0.99339 D39 1.13849 0.00000 0.00000 0.00003 0.00003 1.13852 D40 -1.05347 0.00000 0.00000 -0.00006 -0.00006 -1.05353 D41 -3.13936 0.00000 0.00000 -0.00006 -0.00006 -3.13942 D42 1.04887 0.00000 0.00000 -0.00006 -0.00006 1.04882 D43 1.03191 0.00000 0.00000 0.00005 0.00005 1.03197 D44 -1.05398 0.00000 0.00000 0.00005 0.00005 -1.05392 D45 3.13425 0.00000 0.00000 0.00005 0.00005 3.13431 D46 3.12366 0.00000 0.00000 0.00001 0.00001 3.12367 D47 1.03778 0.00000 0.00000 0.00001 0.00001 1.03778 D48 -1.05718 0.00000 0.00000 0.00001 0.00001 -1.05717 D49 -3.05024 0.00000 0.00000 -0.00050 -0.00050 -3.05074 D50 1.16601 0.00000 0.00000 -0.00052 -0.00052 1.16549 D51 -0.92063 0.00000 0.00000 -0.00052 -0.00052 -0.92114 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-5.211038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5325 -DE/DX = 0.0 ! ! R6 R(5,15) 1.517 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4853 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5214 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0967 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5207 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4224 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0902 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2975 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9573 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9105 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4435 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3068 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6817 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1437 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3274 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6985 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1627 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6104 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2843 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6472 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.4747 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5156 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0068 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.4828 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1234 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1092 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2012 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.8524 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8122 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.511 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5489 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.0406 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0337 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.8473 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7162 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3023 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7407 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7098 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4396 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.0248 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6284 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.3404 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2941 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5664 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9218 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3433 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.7387 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 177.4511 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -52.3884 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.5744 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 57.198 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -172.6415 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -60.6787 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -62.1563 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 68.0042 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 179.967 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -156.7999 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -40.9981 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 83.0746 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 73.6018 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -170.5964 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -46.5238 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -38.3685 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 77.4333 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -158.494 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.1566 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.8353 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.4303 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -169.4704 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 71.5377 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -49.0573 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.9747 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.9666 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 65.4384 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.7959 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.551 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -178.807 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.8035 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 179.1046 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -58.7422 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -60.5393 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.7617 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.0851 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.2236 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -56.9225 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.2306 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -60.3593 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.8719 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.0961 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 59.1241 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.3884 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.5795 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.9727 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.4602 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.5719 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -174.7661 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 66.8072 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 07:07:05 2018.