Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104369/Gau-29848.inp" -scrdir="/scratch/9104369/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29853. 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=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-ts04.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 -2.31895 -1.11299 -0.43135 1 -2.45188 -1.25657 -1.50962 1 -2.11694 -2.08695 0.02661 1 -3.25386 -0.72267 -0.01618 6 -1.16953 -0.13904 -0.16581 6 0.17179 -0.72103 -0.7064 1 0.18897 -0.65306 -1.80437 1 0.19116 -1.78408 -0.44386 6 1.42944 -0.06607 -0.13496 1 0.87974 0.4048 1.00147 6 2.5817 -0.97192 0.22726 1 2.97361 -1.47658 -0.66913 1 3.3967 -0.39338 0.67304 1 2.26021 -1.73692 0.94078 6 -1.49947 1.25795 -0.70815 1 -0.77462 2.00551 -0.37242 1 -1.53081 1.24691 -1.80425 1 -2.47975 1.57924 -0.34037 8 -1.06044 -0.12189 1.27879 8 -0.05443 0.80295 1.67432 8 1.9118 1.0428 -0.83356 1 1.172 1.60137 -1.12166 Add virtual bond connecting atoms C9 and H10 Dist= 2.55D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5298 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5589 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5345 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4488 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5288 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3474 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5098 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3965 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2182 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0966 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4226 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9707 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5019 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4346 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.2028 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4221 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7969 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4137 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4025 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.8985 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.7204 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7245 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.5829 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.967 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.6607 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1264 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7252 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3938 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.4939 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.1618 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 97.4328 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 117.4172 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 115.9338 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5836 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 106.5803 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 109.4393 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 153.2493 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.5732 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.4205 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.5867 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9942 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.362 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.8286 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.7872 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.5029 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.9289 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.4228 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 106.829 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.242 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.7648 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 100.1511 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 110.0061 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.501 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.4777 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -176.3457 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.5962 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.4252 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -56.2486 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.7314 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.2899 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 63.8867 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 74.259 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -41.9897 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -162.0543 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -51.1342 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -167.3828 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 72.5525 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -173.729 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 70.0224 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -50.0423 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 169.7685 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.1039 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 51.3069 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -65.1028 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 57.0248 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.4356 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 55.047 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.1746 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.4146 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -177.3705 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 66.0698 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -58.2409 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 23.1569 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 138.6073 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -89.3902 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 146.9325 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -97.6172 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 34.3853 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -96.3322 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 19.1182 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 151.1207 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -26.3678 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -148.6287 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 93.567 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 63.5852 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -176.9539 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -56.4422 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 172.742 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -67.797 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 52.7147 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -71.287 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 48.174 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 168.6856 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) 40.6649 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) -66.4854 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) 176.2761 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 41.7466 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -53.0801 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318948 -1.112988 -0.431346 2 1 0 -2.451882 -1.256568 -1.509623 3 1 0 -2.116935 -2.086948 0.026613 4 1 0 -3.253859 -0.722673 -0.016180 5 6 0 -1.169529 -0.139035 -0.165808 6 6 0 0.171792 -0.721031 -0.706400 7 1 0 0.188974 -0.653058 -1.804367 8 1 0 0.191163 -1.784077 -0.443857 9 6 0 1.429442 -0.066065 -0.134964 10 1 0 0.879738 0.404800 1.001473 11 6 0 2.581704 -0.971916 0.227264 12 1 0 2.973613 -1.476583 -0.669129 13 1 0 3.396696 -0.393378 0.673038 14 1 0 2.260210 -1.736922 0.940780 15 6 0 -1.499467 1.257949 -0.708148 16 1 0 -0.774621 2.005508 -0.372422 17 1 0 -1.530805 1.246906 -1.804247 18 1 0 -2.479746 1.579238 -0.340374 19 8 0 -1.060435 -0.121890 1.278791 20 8 0 -0.054428 0.802950 1.674316 21 8 0 1.911800 1.042803 -0.833561 22 1 0 1.171998 1.601367 -1.121664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095887 0.000000 3 H 1.095050 1.778129 0.000000 4 H 1.094882 1.777240 1.776422 0.000000 5 C 1.529790 2.167752 2.174619 2.169667 0.000000 6 C 2.536350 2.795645 2.764292 3.494494 1.558878 7 H 2.895927 2.724925 3.275018 3.880149 2.189663 8 H 2.598302 2.898243 2.374950 3.630105 2.152895 9 C 3.903116 4.286218 4.084956 4.730597 2.600178 10 H 3.819456 4.490594 4.017363 4.403798 2.420289 11 C 4.946722 5.332428 4.833298 5.845954 3.862635 12 H 5.310362 5.494619 5.174001 6.306832 4.382692 13 H 5.865670 6.301981 5.803979 6.694277 4.649598 14 H 4.820862 5.332825 4.485267 5.687656 3.942193 15 C 2.523789 2.805753 3.479867 2.734881 1.534456 16 H 3.480436 3.840257 4.325417 3.703579 2.190367 17 H 2.841677 2.683760 3.848400 3.169438 2.176197 18 H 2.698558 3.067526 3.702328 2.450132 2.167857 19 O 2.343224 3.316455 2.558436 2.617059 1.448814 20 O 3.637675 4.486298 3.914125 3.927042 2.348796 21 O 4.765337 4.978543 5.173582 5.519878 3.367079 22 H 4.475597 4.631502 5.073390 5.119714 3.070083 6 7 8 9 10 6 C 0.000000 7 H 1.100203 0.000000 8 H 1.095158 1.769236 0.000000 9 C 1.528791 2.161071 2.140167 0.000000 10 H 2.164605 3.077167 2.711881 1.347359 0.000000 11 C 2.596603 3.155052 2.612412 1.509796 2.321946 12 H 2.902146 3.117880 2.808439 2.158554 3.273351 13 H 3.522813 4.061336 3.668370 2.151764 2.660834 14 H 2.847231 3.605636 2.490060 2.153872 2.548796 15 C 2.590265 2.775694 3.490272 3.264975 3.051440 16 H 2.905384 3.169693 3.911368 3.034089 2.680813 17 H 2.824337 2.562714 3.742017 3.643276 3.793669 18 H 3.529287 3.774717 4.296086 4.246289 3.803418 19 O 2.412123 3.368831 2.701274 2.863792 2.029428 20 O 2.835754 3.778947 3.352563 2.496107 1.218157 21 O 2.480909 2.605099 3.332223 1.396530 2.199898 22 H 2.562497 2.552421 3.589247 1.954529 2.454567 11 12 13 14 15 11 C 0.000000 12 H 1.100819 0.000000 13 H 1.094364 1.775879 0.000000 14 H 1.094394 1.780036 1.779999 0.000000 15 C 4.743759 5.242865 5.348548 5.081672 0.000000 16 H 4.526543 5.124671 4.924178 4.994045 1.094056 17 H 5.095384 5.384762 5.753932 5.550693 1.096602 18 H 5.696391 6.259812 6.280986 5.924986 1.095185 19 O 3.885026 4.680078 4.506291 3.708000 2.458583 20 O 3.491891 4.456124 3.787349 3.513769 2.823348 21 O 2.373439 2.738940 2.556829 3.316104 3.420345 22 H 3.229344 3.595049 3.485577 4.072107 2.725006 16 17 18 19 20 16 H 0.000000 17 H 1.788131 0.000000 18 H 1.757892 1.775910 0.000000 19 O 2.708139 3.405873 2.744080 0.000000 20 O 2.480718 3.804890 3.247117 1.422610 0.000000 21 O 2.890728 3.582655 4.451592 3.827887 3.195783 22 H 2.124622 2.810108 3.734453 3.703452 3.155803 21 22 21 O 0.000000 22 H 0.970723 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 6 0 -2.318948 -1.112988 -0.431346 2 1 0 -2.451882 -1.256568 -1.509623 3 1 0 -2.116935 -2.086948 0.026613 4 1 0 -3.253859 -0.722673 -0.016180 5 6 0 -1.169529 -0.139035 -0.165808 6 6 0 0.171792 -0.721031 -0.706400 7 1 0 0.188974 -0.653058 -1.804367 8 1 0 0.191163 -1.784077 -0.443857 9 6 0 1.429442 -0.066065 -0.134964 10 1 0 0.879738 0.404800 1.001473 11 6 0 2.581704 -0.971916 0.227264 12 1 0 2.973613 -1.476583 -0.669129 13 1 0 3.396696 -0.393378 0.673038 14 1 0 2.260210 -1.736922 0.940780 15 6 0 -1.499467 1.257949 -0.708148 16 1 0 -0.774621 2.005508 -0.372422 17 1 0 -1.530805 1.246906 -1.804247 18 1 0 -2.479746 1.579238 -0.340374 19 8 0 -1.060435 -0.121890 1.278791 20 8 0 -0.054428 0.802950 1.674316 21 8 0 1.911800 1.042803 -0.833561 22 1 0 1.171998 1.601367 -1.121664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3372753 1.1153011 1.1005423 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 514.2076852085 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 = 514.1927156410 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.16D-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) = -462.013045315 A.U. after 18 cycles NFock= 18 Conv=0.55D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.13560979D+03 **** Warning!!: The largest beta MO coefficient is 0.13790804D+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 nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.77D-01 1.03D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.20D-02 2.21D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.58D-04 2.94D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.88D-06 2.61D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.00D-08 1.96D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.88D-10 2.15D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.52D-12 2.14D-07. 48 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 7.21D-14 2.18D-08. 17 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 5.10D-15 4.49D-09. 17 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-14 6.61D-09. 13 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.97D-15 4.81D-09. 11 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.76D-15 4.05D-09. 10 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 5.43D-15 4.23D-09. 8 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 3.00D-15 2.93D-09. 8 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-14 5.17D-09. 8 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 5.53D-15 4.05D-09. 8 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 9.63D-15 4.20D-09. 8 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 7.20D-15 3.81D-09. 8 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.61D-14 5.88D-09. 5 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 4.39D-15 2.96D-09. 5 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 1.09D-14 4.96D-09. 5 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 1.77D-14 5.63D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 4.43D-15 2.65D-09. 3 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 2.99D-15 2.96D-09. 3 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 7.13D-15 6.47D-09. 2 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 2.54D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 631 with 69 vectors. 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 -- -19.30801 -19.29433 -19.28938 -10.37020 -10.36523 Alpha occ. eigenvalues -- -10.30703 -10.29222 -10.28995 -10.28967 -1.21516 Alpha occ. eigenvalues -- -1.16281 -0.98953 -0.90866 -0.86532 -0.80770 Alpha occ. eigenvalues -- -0.80207 -0.70689 -0.67816 -0.63842 -0.58222 Alpha occ. eigenvalues -- -0.57907 -0.55257 -0.54142 -0.52372 -0.51520 Alpha occ. eigenvalues -- -0.50069 -0.48602 -0.48399 -0.47288 -0.46927 Alpha occ. eigenvalues -- -0.46508 -0.45012 -0.43451 -0.41950 -0.39130 Alpha occ. eigenvalues -- -0.34121 -0.28827 Alpha virt. eigenvalues -- 0.02539 0.03353 0.03553 0.04075 0.05062 Alpha virt. eigenvalues -- 0.05323 0.05463 0.05944 0.06388 0.07410 Alpha virt. eigenvalues -- 0.07913 0.08219 0.08706 0.09645 0.10445 Alpha virt. eigenvalues -- 0.10751 0.11217 0.11457 0.11867 0.12540 Alpha virt. eigenvalues -- 0.12970 0.13071 0.13552 0.13741 0.14323 Alpha virt. eigenvalues -- 0.14549 0.14791 0.15042 0.15559 0.15987 Alpha virt. eigenvalues -- 0.16754 0.17026 0.17230 0.17729 0.18695 Alpha virt. eigenvalues -- 0.19560 0.19904 0.20520 0.21296 0.21499 Alpha virt. eigenvalues -- 0.22046 0.22213 0.23054 0.23868 0.23994 Alpha virt. eigenvalues -- 0.24620 0.24844 0.25251 0.25830 0.25981 Alpha virt. eigenvalues -- 0.26581 0.26968 0.27192 0.28380 0.28942 Alpha virt. eigenvalues -- 0.29213 0.29664 0.29740 0.30628 0.31114 Alpha virt. eigenvalues -- 0.31544 0.32208 0.32521 0.33110 0.33265 Alpha virt. eigenvalues -- 0.33883 0.34552 0.34690 0.35431 0.36138 Alpha virt. eigenvalues -- 0.36676 0.36753 0.37230 0.37268 0.37966 Alpha virt. eigenvalues -- 0.38251 0.38554 0.38881 0.39163 0.39994 Alpha virt. eigenvalues -- 0.40337 0.40624 0.41091 0.41497 0.41971 Alpha virt. eigenvalues -- 0.42393 0.42709 0.42941 0.43415 0.43739 Alpha virt. eigenvalues -- 0.44137 0.44698 0.45001 0.45582 0.45880 Alpha virt. eigenvalues -- 0.46495 0.47345 0.47702 0.48227 0.48759 Alpha virt. eigenvalues -- 0.49577 0.49681 0.50395 0.50979 0.51285 Alpha virt. eigenvalues -- 0.51376 0.52323 0.52493 0.52993 0.53168 Alpha virt. eigenvalues -- 0.53777 0.54233 0.54877 0.55745 0.56044 Alpha virt. eigenvalues -- 0.56437 0.57291 0.57758 0.58193 0.58816 Alpha virt. eigenvalues -- 0.59074 0.59821 0.60775 0.61553 0.61826 Alpha virt. eigenvalues -- 0.62349 0.62860 0.63404 0.63682 0.63814 Alpha virt. eigenvalues -- 0.64802 0.65026 0.65308 0.66710 0.67194 Alpha virt. eigenvalues -- 0.68478 0.69380 0.70573 0.70834 0.71032 Alpha virt. eigenvalues -- 0.71794 0.73279 0.73630 0.74201 0.74904 Alpha virt. eigenvalues -- 0.75385 0.75685 0.77054 0.77238 0.78011 Alpha virt. eigenvalues -- 0.78833 0.79591 0.80002 0.80728 0.81122 Alpha virt. eigenvalues -- 0.82200 0.82434 0.82795 0.83198 0.83705 Alpha virt. eigenvalues -- 0.84510 0.84917 0.85440 0.86312 0.87090 Alpha virt. eigenvalues -- 0.87757 0.88349 0.88911 0.89305 0.90024 Alpha virt. eigenvalues -- 0.90866 0.91062 0.91421 0.91901 0.92433 Alpha virt. eigenvalues -- 0.93342 0.94199 0.94591 0.94937 0.95734 Alpha virt. eigenvalues -- 0.96099 0.96347 0.97715 0.98237 0.98670 Alpha virt. eigenvalues -- 0.99075 0.99509 1.00426 1.00987 1.01757 Alpha virt. eigenvalues -- 1.02149 1.03094 1.03718 1.03927 1.05123 Alpha virt. eigenvalues -- 1.05926 1.05959 1.06659 1.07519 1.08088 Alpha virt. eigenvalues -- 1.08324 1.08950 1.09332 1.10259 1.11265 Alpha virt. eigenvalues -- 1.11799 1.12614 1.13036 1.13526 1.14012 Alpha virt. eigenvalues -- 1.14283 1.14882 1.16982 1.17494 1.18246 Alpha virt. eigenvalues -- 1.18983 1.19603 1.19770 1.20156 1.20926 Alpha virt. eigenvalues -- 1.21887 1.22713 1.23575 1.24254 1.24688 Alpha virt. eigenvalues -- 1.25102 1.25808 1.26591 1.27707 1.28044 Alpha virt. eigenvalues -- 1.28758 1.29251 1.30063 1.30717 1.32070 Alpha virt. eigenvalues -- 1.32866 1.33246 1.34062 1.34875 1.35624 Alpha virt. eigenvalues -- 1.35965 1.36661 1.37984 1.38942 1.39199 Alpha virt. eigenvalues -- 1.39817 1.40255 1.41321 1.42075 1.42732 Alpha virt. eigenvalues -- 1.44296 1.44410 1.45473 1.45589 1.47127 Alpha virt. eigenvalues -- 1.47941 1.48588 1.48821 1.50225 1.50399 Alpha virt. eigenvalues -- 1.51504 1.52513 1.53222 1.53814 1.53981 Alpha virt. eigenvalues -- 1.55477 1.55749 1.56083 1.57112 1.57464 Alpha virt. eigenvalues -- 1.58199 1.58702 1.58847 1.59580 1.59720 Alpha virt. eigenvalues -- 1.60594 1.61894 1.62303 1.62735 1.63473 Alpha virt. eigenvalues -- 1.63846 1.64567 1.65015 1.65183 1.65730 Alpha virt. eigenvalues -- 1.67038 1.67552 1.68229 1.68790 1.69612 Alpha virt. eigenvalues -- 1.70550 1.70988 1.71215 1.72508 1.73536 Alpha virt. eigenvalues -- 1.73944 1.74702 1.75462 1.76071 1.76577 Alpha virt. eigenvalues -- 1.77609 1.77786 1.79285 1.79772 1.80174 Alpha virt. eigenvalues -- 1.80584 1.81730 1.82249 1.82693 1.84144 Alpha virt. eigenvalues -- 1.84787 1.85305 1.86437 1.87199 1.88306 Alpha virt. eigenvalues -- 1.88552 1.90164 1.90511 1.91153 1.92944 Alpha virt. eigenvalues -- 1.94112 1.94820 1.95886 1.96785 1.97715 Alpha virt. eigenvalues -- 1.98083 1.98958 2.00849 2.01480 2.02047 Alpha virt. eigenvalues -- 2.02997 2.03615 2.03631 2.05444 2.06561 Alpha virt. eigenvalues -- 2.07912 2.08502 2.09101 2.09272 2.10354 Alpha virt. eigenvalues -- 2.12095 2.12834 2.13010 2.13688 2.15340 Alpha virt. eigenvalues -- 2.16324 2.16926 2.18259 2.18697 2.21025 Alpha virt. eigenvalues -- 2.21711 2.23425 2.24009 2.24986 2.26534 Alpha virt. eigenvalues -- 2.27542 2.28154 2.29063 2.30819 2.32797 Alpha virt. eigenvalues -- 2.33230 2.34281 2.35309 2.37238 2.37910 Alpha virt. eigenvalues -- 2.40033 2.41265 2.42569 2.43775 2.44566 Alpha virt. eigenvalues -- 2.45249 2.46061 2.46830 2.49814 2.51401 Alpha virt. eigenvalues -- 2.52582 2.54047 2.56273 2.58321 2.60038 Alpha virt. eigenvalues -- 2.62185 2.64005 2.65125 2.67105 2.70134 Alpha virt. eigenvalues -- 2.71003 2.72000 2.74305 2.75493 2.77450 Alpha virt. eigenvalues -- 2.78923 2.80113 2.82114 2.84371 2.86275 Alpha virt. eigenvalues -- 2.88297 2.89136 2.92332 2.94237 2.94646 Alpha virt. eigenvalues -- 2.97473 2.98328 3.01129 3.01465 3.02385 Alpha virt. eigenvalues -- 3.04028 3.06185 3.09043 3.09860 3.13311 Alpha virt. eigenvalues -- 3.15103 3.16929 3.18053 3.21040 3.23712 Alpha virt. eigenvalues -- 3.24267 3.24592 3.26529 3.29277 3.30219 Alpha virt. eigenvalues -- 3.32691 3.34002 3.34696 3.36672 3.37818 Alpha virt. eigenvalues -- 3.39080 3.40019 3.41030 3.42287 3.43624 Alpha virt. eigenvalues -- 3.45145 3.45489 3.47054 3.48272 3.49633 Alpha virt. eigenvalues -- 3.50973 3.51368 3.52350 3.53817 3.54394 Alpha virt. eigenvalues -- 3.55445 3.56875 3.57395 3.57774 3.59159 Alpha virt. eigenvalues -- 3.59692 3.61126 3.61873 3.62413 3.63154 Alpha virt. eigenvalues -- 3.64293 3.65610 3.66577 3.67640 3.67895 Alpha virt. eigenvalues -- 3.68653 3.70221 3.70304 3.73443 3.73937 Alpha virt. eigenvalues -- 3.74816 3.76131 3.76891 3.78968 3.79955 Alpha virt. eigenvalues -- 3.80587 3.82092 3.82733 3.83937 3.85402 Alpha virt. eigenvalues -- 3.86605 3.87334 3.88586 3.89744 3.91240 Alpha virt. eigenvalues -- 3.92815 3.93386 3.94858 3.95778 3.96358 Alpha virt. eigenvalues -- 3.97472 3.98334 3.99397 3.99873 4.00974 Alpha virt. eigenvalues -- 4.01835 4.02690 4.04703 4.05403 4.05890 Alpha virt. eigenvalues -- 4.07768 4.09518 4.11424 4.11946 4.13096 Alpha virt. eigenvalues -- 4.13928 4.14839 4.16877 4.17833 4.18863 Alpha virt. eigenvalues -- 4.20883 4.22129 4.23321 4.23982 4.24529 Alpha virt. eigenvalues -- 4.26636 4.28571 4.29082 4.31127 4.31470 Alpha virt. eigenvalues -- 4.33328 4.35934 4.36772 4.38455 4.39769 Alpha virt. eigenvalues -- 4.41716 4.42594 4.44300 4.45233 4.47248 Alpha virt. eigenvalues -- 4.47734 4.49753 4.50849 4.52034 4.53376 Alpha virt. eigenvalues -- 4.54776 4.55460 4.56334 4.57622 4.59459 Alpha virt. eigenvalues -- 4.60450 4.61246 4.62576 4.63477 4.65435 Alpha virt. eigenvalues -- 4.65841 4.66716 4.68431 4.69341 4.72345 Alpha virt. eigenvalues -- 4.73411 4.76162 4.76869 4.77140 4.78024 Alpha virt. eigenvalues -- 4.78459 4.81508 4.81944 4.84569 4.86128 Alpha virt. eigenvalues -- 4.87334 4.90169 4.91319 4.92127 4.94338 Alpha virt. eigenvalues -- 4.96818 4.97869 4.98181 5.00643 5.01716 Alpha virt. eigenvalues -- 5.02592 5.04065 5.05022 5.05298 5.06212 Alpha virt. eigenvalues -- 5.07342 5.07746 5.10243 5.12995 5.13619 Alpha virt. eigenvalues -- 5.15430 5.17440 5.18904 5.19823 5.21362 Alpha virt. eigenvalues -- 5.21725 5.24520 5.25069 5.25714 5.27920 Alpha virt. eigenvalues -- 5.29983 5.31346 5.32175 5.33995 5.35510 Alpha virt. eigenvalues -- 5.36699 5.38392 5.39634 5.41066 5.44485 Alpha virt. eigenvalues -- 5.46873 5.47397 5.49134 5.50535 5.51850 Alpha virt. eigenvalues -- 5.53162 5.53923 5.55451 5.57332 5.62138 Alpha virt. eigenvalues -- 5.63928 5.67489 5.69081 5.75492 5.78310 Alpha virt. eigenvalues -- 5.79987 5.81574 5.83786 5.84583 5.87282 Alpha virt. eigenvalues -- 5.89161 5.89398 5.91826 5.94745 5.95718 Alpha virt. eigenvalues -- 5.98677 6.02601 6.04300 6.07061 6.09206 Alpha virt. eigenvalues -- 6.12876 6.28966 6.31996 6.37063 6.37630 Alpha virt. eigenvalues -- 6.42580 6.51305 6.54180 6.56512 6.57866 Alpha virt. eigenvalues -- 6.59998 6.60634 6.60903 6.65043 6.66965 Alpha virt. eigenvalues -- 6.69248 6.71157 6.73718 6.76534 6.77688 Alpha virt. eigenvalues -- 6.79059 6.85009 6.91847 6.99123 7.00757 Alpha virt. eigenvalues -- 7.02592 7.03394 7.06535 7.09051 7.12681 Alpha virt. eigenvalues -- 7.15235 7.17598 7.19380 7.26685 7.31764 Alpha virt. eigenvalues -- 7.38146 7.43296 7.45128 7.54256 7.58769 Alpha virt. eigenvalues -- 7.71304 7.80052 7.94749 7.96594 8.04706 Alpha virt. eigenvalues -- 8.27674 8.44869 14.31700 15.64510 16.14623 Alpha virt. eigenvalues -- 17.31208 17.36851 17.89445 18.36541 18.87929 Alpha virt. eigenvalues -- 19.42172 Beta occ. eigenvalues -- -19.30668 -19.28694 -19.28403 -10.36496 -10.36290 Beta occ. eigenvalues -- -10.30690 -10.29224 -10.28992 -10.28971 -1.20362 Beta occ. eigenvalues -- -1.15521 -0.97446 -0.89915 -0.85884 -0.80590 Beta occ. eigenvalues -- -0.80157 -0.69592 -0.66954 -0.62666 -0.57726 Beta occ. eigenvalues -- -0.57107 -0.54828 -0.53644 -0.51523 -0.49894 Beta occ. eigenvalues -- -0.49580 -0.48373 -0.48198 -0.46737 -0.46413 Beta occ. eigenvalues -- -0.45434 -0.44266 -0.42330 -0.41313 -0.37076 Beta occ. eigenvalues -- -0.32584 Beta virt. eigenvalues -- -0.03228 0.02790 0.03572 0.03674 0.04320 Beta virt. eigenvalues -- 0.05167 0.05439 0.05702 0.06124 0.06697 Beta virt. eigenvalues -- 0.07458 0.08090 0.08390 0.08866 0.09891 Beta virt. eigenvalues -- 0.10561 0.10873 0.11422 0.11604 0.12029 Beta virt. eigenvalues -- 0.12660 0.13041 0.13313 0.13709 0.14035 Beta virt. eigenvalues -- 0.14497 0.14712 0.14935 0.15307 0.15691 Beta virt. eigenvalues -- 0.16120 0.16901 0.17201 0.17448 0.17919 Beta virt. eigenvalues -- 0.18823 0.19798 0.20113 0.20629 0.21421 Beta virt. eigenvalues -- 0.21706 0.22186 0.22497 0.23339 0.24092 Beta virt. eigenvalues -- 0.24370 0.24831 0.25062 0.25494 0.25971 Beta virt. eigenvalues -- 0.26211 0.26746 0.27161 0.27318 0.28587 Beta virt. eigenvalues -- 0.29096 0.29365 0.29872 0.29955 0.30782 Beta virt. eigenvalues -- 0.31227 0.31739 0.32438 0.32817 0.33237 Beta virt. eigenvalues -- 0.33401 0.34147 0.34682 0.34810 0.35601 Beta virt. eigenvalues -- 0.36286 0.36808 0.36933 0.37412 0.37534 Beta virt. eigenvalues -- 0.38134 0.38422 0.38721 0.38991 0.39329 Beta virt. eigenvalues -- 0.40128 0.40567 0.40891 0.41154 0.41696 Beta virt. eigenvalues -- 0.42155 0.42534 0.42913 0.43101 0.43590 Beta virt. eigenvalues -- 0.44025 0.44291 0.44876 0.45209 0.45677 Beta virt. eigenvalues -- 0.45970 0.46587 0.47390 0.47865 0.48529 Beta virt. eigenvalues -- 0.48940 0.49703 0.49853 0.50573 0.51243 Beta virt. eigenvalues -- 0.51372 0.51512 0.52485 0.52661 0.53157 Beta virt. eigenvalues -- 0.53309 0.54009 0.54356 0.54967 0.55792 Beta virt. eigenvalues -- 0.56267 0.56498 0.57545 0.57912 0.58374 Beta virt. eigenvalues -- 0.58869 0.59177 0.59887 0.60939 0.61676 Beta virt. eigenvalues -- 0.61980 0.62394 0.62956 0.63599 0.63868 Beta virt. eigenvalues -- 0.63898 0.64931 0.65135 0.65421 0.66826 Beta virt. eigenvalues -- 0.67320 0.68572 0.69476 0.70653 0.70932 Beta virt. eigenvalues -- 0.71189 0.71890 0.73419 0.73717 0.74247 Beta virt. eigenvalues -- 0.75055 0.75491 0.75755 0.77206 0.77358 Beta virt. eigenvalues -- 0.78128 0.78925 0.79622 0.80085 0.80800 Beta virt. eigenvalues -- 0.81164 0.82294 0.82588 0.82871 0.83336 Beta virt. eigenvalues -- 0.83802 0.84596 0.84992 0.85575 0.86371 Beta virt. eigenvalues -- 0.87198 0.87823 0.88429 0.89000 0.89419 Beta virt. eigenvalues -- 0.90132 0.90955 0.91086 0.91503 0.91982 Beta virt. eigenvalues -- 0.92607 0.93440 0.94310 0.94674 0.95001 Beta virt. eigenvalues -- 0.95835 0.96165 0.96413 0.97849 0.98309 Beta virt. eigenvalues -- 0.98804 0.99110 0.99637 1.00509 1.01122 Beta virt. eigenvalues -- 1.01820 1.02359 1.03227 1.03862 1.04039 Beta virt. eigenvalues -- 1.05196 1.05962 1.06086 1.06783 1.07670 Beta virt. eigenvalues -- 1.08154 1.08472 1.09021 1.09385 1.10407 Beta virt. eigenvalues -- 1.11308 1.11847 1.12750 1.13107 1.13612 Beta virt. eigenvalues -- 1.14073 1.14319 1.15023 1.17107 1.17556 Beta virt. eigenvalues -- 1.18366 1.19111 1.19672 1.19799 1.20255 Beta virt. eigenvalues -- 1.21020 1.21974 1.22814 1.23637 1.24390 Beta virt. eigenvalues -- 1.24824 1.25271 1.25886 1.26629 1.27762 Beta virt. eigenvalues -- 1.28119 1.28942 1.29341 1.30156 1.30826 Beta virt. eigenvalues -- 1.32148 1.32971 1.33289 1.34116 1.35025 Beta virt. eigenvalues -- 1.35711 1.36015 1.36744 1.38055 1.38994 Beta virt. eigenvalues -- 1.39247 1.39890 1.40309 1.41386 1.42182 Beta virt. eigenvalues -- 1.42769 1.44366 1.44488 1.45519 1.45768 Beta virt. eigenvalues -- 1.47288 1.48102 1.48657 1.48991 1.50325 Beta virt. eigenvalues -- 1.50455 1.51639 1.52579 1.53324 1.53904 Beta virt. eigenvalues -- 1.54112 1.55558 1.55816 1.56297 1.57209 Beta virt. eigenvalues -- 1.57633 1.58323 1.58791 1.59007 1.59678 Beta virt. eigenvalues -- 1.59888 1.60681 1.62076 1.62411 1.62829 Beta virt. eigenvalues -- 1.63533 1.63979 1.64651 1.65086 1.65301 Beta virt. eigenvalues -- 1.65853 1.67178 1.67671 1.68438 1.68930 Beta virt. eigenvalues -- 1.69762 1.70688 1.71128 1.71412 1.72614 Beta virt. eigenvalues -- 1.73640 1.74163 1.74800 1.75646 1.76164 Beta virt. eigenvalues -- 1.76706 1.77724 1.77936 1.79470 1.79902 Beta virt. eigenvalues -- 1.80252 1.80711 1.81824 1.82576 1.82847 Beta virt. eigenvalues -- 1.84236 1.84949 1.85433 1.86587 1.87328 Beta virt. eigenvalues -- 1.88403 1.88659 1.90328 1.90677 1.91328 Beta virt. eigenvalues -- 1.93072 1.94266 1.94908 1.96001 1.96966 Beta virt. eigenvalues -- 1.97869 1.98276 1.99119 2.01025 2.01614 Beta virt. eigenvalues -- 2.02189 2.03133 2.03710 2.03828 2.05619 Beta virt. eigenvalues -- 2.06690 2.08057 2.08618 2.09204 2.09446 Beta virt. eigenvalues -- 2.10493 2.12199 2.12937 2.13128 2.13790 Beta virt. eigenvalues -- 2.15565 2.16529 2.17130 2.18379 2.18924 Beta virt. eigenvalues -- 2.21112 2.21890 2.23565 2.24171 2.25141 Beta virt. eigenvalues -- 2.26818 2.27722 2.28306 2.29199 2.30964 Beta virt. eigenvalues -- 2.32995 2.33522 2.34450 2.35479 2.37467 Beta virt. eigenvalues -- 2.38149 2.40289 2.41605 2.42726 2.43916 Beta virt. eigenvalues -- 2.44841 2.45459 2.46330 2.47086 2.50173 Beta virt. eigenvalues -- 2.51805 2.52939 2.54449 2.56456 2.58541 Beta virt. eigenvalues -- 2.60407 2.62512 2.64341 2.65402 2.67558 Beta virt. eigenvalues -- 2.70374 2.71268 2.72225 2.74562 2.75829 Beta virt. eigenvalues -- 2.77755 2.79197 2.80480 2.82551 2.84624 Beta virt. eigenvalues -- 2.86595 2.88528 2.89336 2.92530 2.94525 Beta virt. eigenvalues -- 2.94970 2.97900 2.98666 3.01547 3.01893 Beta virt. eigenvalues -- 3.02782 3.04385 3.06424 3.09234 3.10052 Beta virt. eigenvalues -- 3.13838 3.15494 3.17213 3.18308 3.21334 Beta virt. eigenvalues -- 3.24052 3.24454 3.24880 3.26722 3.29482 Beta virt. eigenvalues -- 3.30450 3.32969 3.34441 3.35040 3.36892 Beta virt. eigenvalues -- 3.38082 3.39350 3.40302 3.41172 3.42465 Beta virt. eigenvalues -- 3.43924 3.45519 3.45742 3.47290 3.48426 Beta virt. eigenvalues -- 3.49753 3.51059 3.51512 3.52555 3.54020 Beta virt. eigenvalues -- 3.54806 3.55848 3.57077 3.57510 3.58027 Beta virt. eigenvalues -- 3.59284 3.60044 3.61310 3.62143 3.62712 Beta virt. eigenvalues -- 3.63426 3.64475 3.65861 3.67039 3.67987 Beta virt. eigenvalues -- 3.68094 3.68799 3.70450 3.70582 3.73567 Beta virt. eigenvalues -- 3.74153 3.75026 3.76238 3.77112 3.79183 Beta virt. eigenvalues -- 3.80166 3.80761 3.82346 3.82996 3.84183 Beta virt. eigenvalues -- 3.85529 3.86791 3.87569 3.88822 3.89960 Beta virt. eigenvalues -- 3.91434 3.92996 3.93576 3.95394 3.95922 Beta virt. eigenvalues -- 3.96560 3.97737 3.98868 3.99683 4.00027 Beta virt. eigenvalues -- 4.01173 4.02250 4.03415 4.04979 4.05703 Beta virt. eigenvalues -- 4.06300 4.07996 4.09846 4.11610 4.12268 Beta virt. eigenvalues -- 4.13466 4.14208 4.14988 4.17029 4.18095 Beta virt. eigenvalues -- 4.19117 4.21289 4.22565 4.23597 4.24206 Beta virt. eigenvalues -- 4.24737 4.26928 4.28795 4.29254 4.31409 Beta virt. eigenvalues -- 4.31682 4.33482 4.36175 4.36919 4.38739 Beta virt. eigenvalues -- 4.40045 4.41922 4.42803 4.44469 4.45628 Beta virt. eigenvalues -- 4.47451 4.48022 4.49926 4.51063 4.52235 Beta virt. eigenvalues -- 4.53596 4.54988 4.55676 4.56482 4.57923 Beta virt. eigenvalues -- 4.59627 4.60612 4.61414 4.62829 4.63683 Beta virt. eigenvalues -- 4.65592 4.65916 4.66975 4.68576 4.69507 Beta virt. eigenvalues -- 4.72631 4.73635 4.76635 4.77110 4.77187 Beta virt. eigenvalues -- 4.78330 4.78710 4.81622 4.82128 4.84999 Beta virt. eigenvalues -- 4.86381 4.87532 4.90294 4.91513 4.92284 Beta virt. eigenvalues -- 4.94617 4.96979 4.98107 4.98751 5.00838 Beta virt. eigenvalues -- 5.01919 5.02696 5.04414 5.05155 5.05493 Beta virt. eigenvalues -- 5.06378 5.07573 5.07885 5.10382 5.13135 Beta virt. eigenvalues -- 5.13768 5.15699 5.17698 5.19153 5.20011 Beta virt. eigenvalues -- 5.21548 5.21990 5.24696 5.25183 5.25831 Beta virt. eigenvalues -- 5.28100 5.30224 5.31605 5.32343 5.34165 Beta virt. eigenvalues -- 5.35644 5.36847 5.38612 5.39781 5.41243 Beta virt. eigenvalues -- 5.44598 5.47047 5.47690 5.49339 5.50712 Beta virt. eigenvalues -- 5.52040 5.53380 5.54189 5.55612 5.57431 Beta virt. eigenvalues -- 5.62333 5.64141 5.67784 5.69714 5.75854 Beta virt. eigenvalues -- 5.78550 5.80921 5.81712 5.84014 5.84861 Beta virt. eigenvalues -- 5.87528 5.89222 5.89606 5.92014 5.94932 Beta virt. eigenvalues -- 5.95884 5.98811 6.02698 6.04453 6.07181 Beta virt. eigenvalues -- 6.09387 6.13318 6.29715 6.32371 6.37592 Beta virt. eigenvalues -- 6.38713 6.43008 6.52305 6.54371 6.56779 Beta virt. eigenvalues -- 6.57983 6.60137 6.60815 6.61738 6.65718 Beta virt. eigenvalues -- 6.67570 6.69970 6.72025 6.74267 6.76765 Beta virt. eigenvalues -- 6.78229 6.79512 6.85498 6.93581 6.99707 Beta virt. eigenvalues -- 7.01226 7.03035 7.04614 7.07631 7.10583 Beta virt. eigenvalues -- 7.13579 7.15816 7.18408 7.20250 7.27592 Beta virt. eigenvalues -- 7.33595 7.39608 7.44130 7.46490 7.55394 Beta virt. eigenvalues -- 7.60546 7.71790 7.81095 7.95216 7.98092 Beta virt. eigenvalues -- 8.06541 8.27948 8.45307 14.32993 15.64701 Beta virt. eigenvalues -- 16.15022 17.31664 17.36947 17.89454 18.36586 Beta virt. eigenvalues -- 18.88548 19.42205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.123393 0.425684 0.509715 0.425544 -0.795039 -0.023307 2 H 0.425684 0.398127 -0.008781 -0.022508 -0.053568 -0.007657 3 H 0.509715 -0.008781 0.410330 -0.000800 -0.120054 -0.040414 4 H 0.425544 -0.022508 -0.000800 0.418098 -0.037633 0.000444 5 C -0.795039 -0.053568 -0.120054 -0.037633 6.676568 -0.560367 6 C -0.023307 -0.007657 -0.040414 0.000444 -0.560367 7.069020 7 H 0.011454 -0.013927 0.005403 0.004595 0.078445 0.113262 8 H -0.109538 0.002481 -0.027848 -0.008396 -0.164732 0.582450 9 C -0.046114 0.010529 -0.000212 -0.004900 0.191493 -0.326073 10 H 0.007656 0.001455 0.001480 -0.002686 -0.035022 -0.095289 11 C -0.004737 0.001459 -0.003205 0.000235 -0.056533 -0.033393 12 H 0.001547 0.000163 -0.000133 0.000045 -0.000864 -0.030476 13 H 0.000341 0.000112 -0.000123 -0.000043 -0.011042 0.018883 14 H -0.000682 -0.000241 -0.000362 0.000516 0.005756 -0.002080 15 C -0.110213 -0.011246 0.007285 -0.037804 -0.510612 -0.012849 16 H 0.049053 0.001345 0.004023 0.001872 -0.064899 -0.057944 17 H -0.015166 -0.000155 -0.001331 -0.002756 0.066475 -0.002630 18 H -0.063549 -0.000635 -0.004824 -0.016917 -0.116466 0.038172 19 O 0.059471 -0.001913 0.022961 0.009901 -0.682230 0.181770 20 O -0.006599 0.001798 -0.005157 -0.002307 -0.059653 0.117396 21 O 0.003769 -0.000651 0.000039 0.000539 0.000318 0.161314 22 H -0.010711 -0.001005 -0.000392 -0.000256 -0.010686 -0.056039 7 8 9 10 11 12 1 C 0.011454 -0.109538 -0.046114 0.007656 -0.004737 0.001547 2 H -0.013927 0.002481 0.010529 0.001455 0.001459 0.000163 3 H 0.005403 -0.027848 -0.000212 0.001480 -0.003205 -0.000133 4 H 0.004595 -0.008396 -0.004900 -0.002686 0.000235 0.000045 5 C 0.078445 -0.164732 0.191493 -0.035022 -0.056533 -0.000864 6 C 0.113262 0.582450 -0.326073 -0.095289 -0.033393 -0.030476 7 H 0.549055 -0.072678 -0.005851 0.000084 -0.026084 -0.002977 8 H -0.072678 0.546830 -0.060542 0.010194 0.004861 -0.003506 9 C -0.005851 -0.060542 6.178445 0.251782 -0.530328 -0.000349 10 H 0.000084 0.010194 0.251782 0.568387 -0.107839 0.002653 11 C -0.026084 0.004861 -0.530328 -0.107839 6.596058 0.397556 12 H -0.002977 -0.003506 -0.000349 0.002653 0.397556 0.368202 13 H -0.002350 0.000635 -0.092073 -0.035071 0.463185 -0.008460 14 H -0.000378 -0.002302 -0.066041 -0.015875 0.437454 -0.003077 15 C 0.017055 0.028194 -0.041830 -0.011125 -0.001702 -0.000696 16 H 0.010710 -0.010105 -0.011361 -0.008362 -0.001498 0.000019 17 H -0.016195 0.004792 0.007237 0.000671 0.000936 0.000007 18 H -0.001214 0.005930 -0.004829 0.000887 0.000244 -0.000065 19 O -0.009468 0.029062 0.088784 0.075883 -0.007189 0.000701 20 O -0.006251 0.012613 -0.305432 0.027465 0.005678 -0.000812 21 O -0.029857 -0.000177 -0.427833 -0.001679 0.003348 -0.000368 22 H 0.023698 0.005484 0.048270 0.021744 -0.010831 -0.003099 13 14 15 16 17 18 1 C 0.000341 -0.000682 -0.110213 0.049053 -0.015166 -0.063549 2 H 0.000112 -0.000241 -0.011246 0.001345 -0.000155 -0.000635 3 H -0.000123 -0.000362 0.007285 0.004023 -0.001331 -0.004824 4 H -0.000043 0.000516 -0.037804 0.001872 -0.002756 -0.016917 5 C -0.011042 0.005756 -0.510612 -0.064899 0.066475 -0.116466 6 C 0.018883 -0.002080 -0.012849 -0.057944 -0.002630 0.038172 7 H -0.002350 -0.000378 0.017055 0.010710 -0.016195 -0.001214 8 H 0.000635 -0.002302 0.028194 -0.010105 0.004792 0.005930 9 C -0.092073 -0.066041 -0.041830 -0.011361 0.007237 -0.004829 10 H -0.035071 -0.015875 -0.011125 -0.008362 0.000671 0.000887 11 C 0.463185 0.437454 -0.001702 -0.001498 0.000936 0.000244 12 H -0.008460 -0.003077 -0.000696 0.000019 0.000007 -0.000065 13 H 0.375802 0.017166 0.000752 -0.000057 -0.000056 0.000101 14 H 0.017166 0.355284 -0.000332 -0.000268 -0.000194 -0.000074 15 C 0.000752 -0.000332 6.667992 0.362124 0.310724 0.566123 16 H -0.000057 -0.000268 0.362124 0.438835 -0.013857 -0.038592 17 H -0.000056 -0.000194 0.310724 -0.013857 0.370297 0.002444 18 H 0.000101 -0.000074 0.566123 -0.038592 0.002444 0.448528 19 O 0.000759 -0.002639 0.109556 -0.008434 -0.011100 0.004353 20 O -0.000175 -0.001629 -0.007203 0.003673 -0.002100 0.001503 21 O 0.024118 0.000579 0.000769 -0.004919 -0.001901 0.000363 22 H -0.004775 0.000967 0.040328 -0.024357 -0.001246 0.003469 19 20 21 22 1 C 0.059471 -0.006599 0.003769 -0.010711 2 H -0.001913 0.001798 -0.000651 -0.001005 3 H 0.022961 -0.005157 0.000039 -0.000392 4 H 0.009901 -0.002307 0.000539 -0.000256 5 C -0.682230 -0.059653 0.000318 -0.010686 6 C 0.181770 0.117396 0.161314 -0.056039 7 H -0.009468 -0.006251 -0.029857 0.023698 8 H 0.029062 0.012613 -0.000177 0.005484 9 C 0.088784 -0.305432 -0.427833 0.048270 10 H 0.075883 0.027465 -0.001679 0.021744 11 C -0.007189 0.005678 0.003348 -0.010831 12 H 0.000701 -0.000812 -0.000368 -0.003099 13 H 0.000759 -0.000175 0.024118 -0.004775 14 H -0.002639 -0.001629 0.000579 0.000967 15 C 0.109556 -0.007203 0.000769 0.040328 16 H -0.008434 0.003673 -0.004919 -0.024357 17 H -0.011100 -0.002100 -0.001901 -0.001246 18 H 0.004353 0.001503 0.000363 0.003469 19 O 8.972527 -0.209952 -0.000536 0.004501 20 O -0.209952 9.010141 0.017533 -0.000368 21 O -0.000536 0.017533 8.972698 0.106449 22 H 0.004501 -0.000368 0.106449 0.693531 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.025097 -0.003676 0.002237 0.004154 -0.039832 0.007956 2 H -0.003676 -0.000108 0.000030 -0.000293 0.007445 -0.003147 3 H 0.002237 0.000030 -0.000026 0.000041 -0.004823 0.001643 4 H 0.004154 -0.000293 0.000041 0.000447 -0.009113 0.002584 5 C -0.039832 0.007445 -0.004823 -0.009113 0.108626 -0.029764 6 C 0.007956 -0.003147 0.001643 0.002584 -0.029764 0.017247 7 H -0.003260 0.000493 -0.000394 -0.000383 0.008259 0.002936 8 H 0.002215 -0.000808 0.000192 0.000585 -0.013198 0.009137 9 C -0.014637 0.000350 -0.001388 -0.001061 0.054945 -0.070981 10 H 0.000465 -0.000080 -0.000115 0.000145 -0.008000 0.009312 11 C 0.001755 -0.000068 0.000418 0.000060 0.001146 0.002161 12 H -0.000286 -0.000027 0.000000 -0.000013 0.001217 -0.000179 13 H 0.000234 0.000002 0.000017 0.000015 -0.000331 -0.001104 14 H 0.000013 0.000047 -0.000023 -0.000042 -0.000508 0.001468 15 C 0.000370 0.000014 0.000035 -0.000373 -0.004861 0.013865 16 H 0.001100 -0.000015 0.000090 0.000200 -0.004429 0.000774 17 H 0.000595 -0.000100 0.000066 0.000078 -0.004103 0.000763 18 H -0.001524 -0.000091 -0.000083 -0.000236 0.003499 -0.000432 19 O 0.005112 -0.000655 0.000427 0.001878 -0.006385 -0.009738 20 O 0.008440 -0.000312 0.000537 0.000806 -0.015367 0.035914 21 O 0.000375 -0.000051 0.000030 0.000032 -0.002518 0.003251 22 H 0.000062 0.000082 -0.000013 -0.000041 -0.001925 0.004667 7 8 9 10 11 12 1 C -0.003260 0.002215 -0.014637 0.000465 0.001755 -0.000286 2 H 0.000493 -0.000808 0.000350 -0.000080 -0.000068 -0.000027 3 H -0.000394 0.000192 -0.001388 -0.000115 0.000418 0.000000 4 H -0.000383 0.000585 -0.001061 0.000145 0.000060 -0.000013 5 C 0.008259 -0.013198 0.054945 -0.008000 0.001146 0.001217 6 C 0.002936 0.009137 -0.070981 0.009312 0.002161 -0.000179 7 H 0.008454 -0.002267 0.002701 -0.002202 0.002708 0.001053 8 H -0.002267 0.003453 -0.006752 0.001791 -0.002720 -0.000212 9 C 0.002701 -0.006752 0.805574 0.006926 -0.006462 -0.002673 10 H -0.002202 0.001791 0.006926 -0.089862 0.014053 -0.001515 11 C 0.002708 -0.002720 -0.006462 0.014053 -0.030628 0.008666 12 H 0.001053 -0.000212 -0.002673 -0.001515 0.008666 0.014155 13 H -0.000250 0.000071 -0.001348 0.003048 -0.002412 -0.001705 14 H -0.000229 0.000202 -0.006568 0.000879 -0.000472 -0.000532 15 C -0.003794 0.001925 -0.018091 0.000106 0.001997 -0.000321 16 H -0.000320 0.000126 -0.001478 -0.000522 0.000536 -0.000103 17 H -0.000342 0.000099 -0.001910 0.000343 -0.000018 -0.000034 18 H 0.000082 0.000014 0.001375 -0.000443 -0.000156 0.000013 19 O 0.001164 -0.001858 0.041348 -0.000475 -0.004344 0.000213 20 O -0.001888 0.005652 -0.176740 -0.033549 0.008123 -0.000541 21 O -0.000433 0.000359 -0.062551 0.002504 0.004263 0.001219 22 H -0.000929 0.000017 -0.008286 0.000951 0.001227 0.000170 13 14 15 16 17 18 1 C 0.000234 0.000013 0.000370 0.001100 0.000595 -0.001524 2 H 0.000002 0.000047 0.000014 -0.000015 -0.000100 -0.000091 3 H 0.000017 -0.000023 0.000035 0.000090 0.000066 -0.000083 4 H 0.000015 -0.000042 -0.000373 0.000200 0.000078 -0.000236 5 C -0.000331 -0.000508 -0.004861 -0.004429 -0.004103 0.003499 6 C -0.001104 0.001468 0.013865 0.000774 0.000763 -0.000432 7 H -0.000250 -0.000229 -0.003794 -0.000320 -0.000342 0.000082 8 H 0.000071 0.000202 0.001925 0.000126 0.000099 0.000014 9 C -0.001348 -0.006568 -0.018091 -0.001478 -0.001910 0.001375 10 H 0.003048 0.000879 0.000106 -0.000522 0.000343 -0.000443 11 C -0.002412 -0.000472 0.001997 0.000536 -0.000018 -0.000156 12 H -0.001705 -0.000532 -0.000321 -0.000103 -0.000034 0.000013 13 H 0.003525 0.001200 0.000299 0.000123 0.000024 -0.000023 14 H 0.001200 0.002230 0.000191 0.000052 0.000003 -0.000006 15 C 0.000299 0.000191 0.000992 -0.000743 0.001870 -0.000271 16 H 0.000123 0.000052 -0.000743 0.003487 0.000906 -0.001452 17 H 0.000024 0.000003 0.001870 0.000906 -0.000954 0.000104 18 H -0.000023 -0.000006 -0.000271 -0.001452 0.000104 0.001008 19 O -0.000450 -0.000806 -0.005771 0.000967 -0.000073 -0.001262 20 O 0.001132 0.002062 0.007230 -0.000533 0.000866 0.000015 21 O -0.000465 0.000681 0.001562 -0.000300 0.000010 -0.000110 22 H 0.000204 0.000023 0.001018 0.000085 0.000297 0.000020 19 20 21 22 1 C 0.005112 0.008440 0.000375 0.000062 2 H -0.000655 -0.000312 -0.000051 0.000082 3 H 0.000427 0.000537 0.000030 -0.000013 4 H 0.001878 0.000806 0.000032 -0.000041 5 C -0.006385 -0.015367 -0.002518 -0.001925 6 C -0.009738 0.035914 0.003251 0.004667 7 H 0.001164 -0.001888 -0.000433 -0.000929 8 H -0.001858 0.005652 0.000359 0.000017 9 C 0.041348 -0.176740 -0.062551 -0.008286 10 H -0.000475 -0.033549 0.002504 0.000951 11 C -0.004344 0.008123 0.004263 0.001227 12 H 0.000213 -0.000541 0.001219 0.000170 13 H -0.000450 0.001132 -0.000465 0.000204 14 H -0.000806 0.002062 0.000681 0.000023 15 C -0.005771 0.007230 0.001562 0.001018 16 H 0.000967 -0.000533 -0.000300 0.000085 17 H -0.000073 0.000866 0.000010 0.000297 18 H -0.001262 0.000015 -0.000110 0.000020 19 O 0.070041 -0.041026 -0.002352 -0.000122 20 O -0.041026 0.564096 0.012807 0.000043 21 O -0.002352 0.012807 0.123239 0.008647 22 H -0.000122 0.000043 0.008647 -0.012315 Mulliken charges and spin densities: 1 2 1 C -1.431971 -0.003037 2 H 0.279134 -0.000968 3 H 0.252399 -0.001099 4 H 0.275216 -0.000530 5 C 2.260346 0.039980 6 C -1.034193 -0.001667 7 H 0.373468 0.011158 8 H 0.226298 -0.001975 9 C 1.147226 0.532293 10 H 0.342607 -0.096237 11 C -1.127675 -0.000169 12 H 0.283987 0.018566 13 H 0.252370 0.001808 14 H 0.278451 -0.000135 15 C -1.365290 -0.002751 16 H 0.372999 -0.001449 17 H 0.305104 -0.001510 18 H 0.175048 0.000041 19 O -0.626768 0.045832 20 O -0.590164 0.377767 21 O -0.823914 0.090198 22 H 0.175323 -0.006115 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.625222 -0.005634 5 C 2.260346 0.039980 6 C -0.434428 0.007516 9 C 1.147226 0.532293 11 C -0.312866 0.020071 15 C -0.512139 -0.005669 19 O -0.626768 0.045832 20 O -0.247558 0.281530 21 O -0.648591 0.084083 APT charges: 1 1 C -2.809152 2 H 0.658371 3 H 0.568887 4 H 0.800812 5 C 1.860869 6 C -1.524241 7 H 0.676356 8 H 0.561342 9 C 1.032875 10 H 0.469822 11 C -2.528462 12 H 0.747649 13 H 0.793589 14 H 0.486303 15 C -2.190478 16 H 0.427894 17 H 0.654223 18 H 0.800088 19 O -0.443798 20 O -0.566343 21 O -0.977928 22 H 0.501321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.781082 5 C 1.860869 6 C -0.286543 9 C 1.032875 11 C -0.500920 15 C -0.308274 19 O -0.443798 20 O -0.096521 21 O -0.476606 Electronic spatial extent (au): = 1308.0496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4259 Y= -1.1582 Z= -3.2108 Tot= 3.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8174 YY= -54.3186 ZZ= -61.0965 XY= -2.4940 XZ= 4.2064 YZ= -2.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2601 YY= 2.7589 ZZ= -4.0190 XY= -2.4940 XZ= 4.2064 YZ= -2.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0303 YYY= 7.1032 ZZZ= -6.8904 XYY= 0.4025 XXY= -5.2065 XXZ= 7.5986 XZZ= 2.7924 YZZ= 0.3798 YYZ= -1.2962 XYZ= 0.7008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.4972 YYYY= -351.6209 ZZZZ= -338.1631 XXXY= -14.3382 XXXZ= 5.4660 YYYX= 10.2404 YYYZ= -10.7185 ZZZX= -2.4644 ZZZY= -5.8601 XXYY= -233.1123 XXZZ= -229.4849 YYZZ= -114.2178 XXYZ= 8.1659 YYXZ= -5.7014 ZZXY= 1.8758 N-N= 5.141927156410D+02 E-N=-2.108326192348D+03 KE= 4.589592988777D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.005 1.357 96.298 -6.773 3.279 102.746 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00207 -2.33254 -0.83231 -0.77805 2 H(1) -0.00019 -0.85049 -0.30348 -0.28369 3 H(1) -0.00002 -0.06839 -0.02440 -0.02281 4 H(1) -0.00010 -0.42984 -0.15338 -0.14338 5 C(13) 0.00014 0.15986 0.05704 0.05333 6 C(13) 0.01948 21.90463 7.81612 7.30660 7 H(1) 0.01068 47.74252 17.03572 15.92519 8 H(1) 0.00051 2.25779 0.80564 0.75312 9 C(13) 0.09207 103.50865 36.93446 34.52677 10 H(1) -0.01521 -68.00695 -24.26657 -22.68468 11 C(13) 0.00312 3.50450 1.25049 1.16897 12 H(1) 0.01384 61.86701 22.07569 20.63661 13 H(1) 0.00218 9.74282 3.47648 3.24986 14 H(1) 0.00151 6.74880 2.40814 2.25116 15 C(13) 0.00021 0.23876 0.08519 0.07964 16 H(1) -0.00005 -0.22702 -0.08101 -0.07572 17 H(1) -0.00010 -0.44527 -0.15888 -0.14852 18 H(1) 0.00026 1.14510 0.40860 0.38196 19 O(17) 0.01544 -9.35810 -3.33920 -3.12152 20 O(17) 0.04460 -27.03631 -9.64723 -9.01834 21 O(17) 0.00903 -5.47205 -1.95256 -1.82528 22 H(1) -0.00079 -3.52918 -1.25930 -1.17721 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001430 -0.001020 -0.000410 2 Atom 0.001588 -0.001153 -0.000436 3 Atom 0.001102 0.000518 -0.001620 4 Atom 0.002739 -0.001552 -0.001187 5 Atom 0.014408 -0.016728 0.002320 6 Atom -0.005826 0.002883 0.002944 7 Atom -0.002073 -0.002800 0.004873 8 Atom -0.002819 0.006169 -0.003349 9 Atom -0.249856 -0.147904 0.397760 10 Atom 0.016304 -0.073616 0.057311 11 Atom 0.013249 0.002755 -0.016004 12 Atom 0.001275 0.000235 -0.001510 13 Atom 0.011663 -0.006908 -0.004755 14 Atom -0.003801 0.007015 -0.003213 15 Atom 0.000238 -0.000886 0.000649 16 Atom -0.000754 0.000251 0.000504 17 Atom 0.000717 -0.001871 0.001154 18 Atom 0.002506 -0.001783 -0.000722 19 Atom 0.171515 -0.089457 -0.082059 20 Atom 0.461373 -0.345321 -0.116053 21 Atom -0.207509 -0.171697 0.379206 22 Atom -0.002500 -0.000035 0.002535 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001445 0.001173 0.001542 2 Atom 0.001427 0.001705 0.001085 3 Atom 0.002956 0.000570 0.001207 4 Atom 0.001588 0.001352 0.000579 5 Atom -0.008491 -0.017264 0.013630 6 Atom 0.009654 0.011153 0.025226 7 Atom 0.003431 0.005005 0.002410 8 Atom 0.007085 0.001324 0.004411 9 Atom -0.127384 -0.245313 0.375957 10 Atom -0.064344 -0.135462 0.077930 11 Atom -0.023852 -0.003857 0.002515 12 Atom -0.006904 -0.002102 0.002618 13 Atom -0.003763 0.004692 -0.000741 14 Atom -0.007772 0.002607 -0.006196 15 Atom -0.004489 0.004494 -0.004252 16 Atom -0.005119 0.002551 -0.004826 17 Atom -0.001765 0.002701 -0.001323 18 Atom -0.002306 0.002332 -0.001226 19 Atom -0.217314 -0.127314 0.060948 20 Atom -0.817485 -1.012194 0.630312 21 Atom -0.062949 -0.134610 0.223222 22 Atom -0.014393 0.008584 -0.012926 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -0.314 -0.112 -0.105 -0.1348 0.8121 -0.5677 1 C(13) Bbb -0.0007 -0.090 -0.032 -0.030 -0.6344 0.3694 0.6790 Bcc 0.0030 0.403 0.144 0.134 0.7612 0.4517 0.4654 Baa -0.0020 -1.043 -0.372 -0.348 -0.1104 0.8631 -0.4928 2 H(1) Bbb -0.0013 -0.704 -0.251 -0.235 -0.5942 0.3401 0.7288 Bcc 0.0033 1.747 0.623 0.583 0.7967 0.3733 0.4753 Baa -0.0025 -1.357 -0.484 -0.453 -0.4476 0.6670 -0.5956 3 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 -0.5411 0.3283 0.7742 Bcc 0.0041 2.161 0.771 0.721 0.7120 0.6689 0.2139 Baa -0.0021 -1.124 -0.401 -0.375 -0.2422 0.9408 -0.2370 4 H(1) Bbb -0.0016 -0.851 -0.304 -0.284 -0.3428 0.1456 0.9281 Bcc 0.0037 1.975 0.705 0.659 0.9077 0.3060 0.2872 Baa -0.0238 -3.199 -1.141 -1.067 -0.0166 0.8822 -0.4706 5 C(13) Bbb -0.0075 -1.003 -0.358 -0.335 0.6599 0.3632 0.6577 Bcc 0.0313 4.202 1.499 1.402 0.7512 -0.2996 -0.5882 Baa -0.0224 -3.006 -1.073 -1.003 -0.0852 -0.6872 0.7214 6 C(13) Bbb -0.0112 -1.506 -0.538 -0.502 0.9330 -0.3090 -0.1842 Bcc 0.0336 4.513 1.610 1.505 0.3495 0.6574 0.6675 Baa -0.0062 -3.321 -1.185 -1.108 0.7605 -0.6146 -0.2096 7 H(1) Bbb -0.0025 -1.335 -0.476 -0.445 0.4378 0.7237 -0.5335 Bcc 0.0087 4.656 1.661 1.553 0.4796 0.3140 0.8194 Baa -0.0071 -3.778 -1.348 -1.260 0.7713 -0.5298 0.3527 8 H(1) Bbb -0.0044 -2.326 -0.830 -0.776 -0.4529 -0.0677 0.8890 Bcc 0.0114 6.104 2.178 2.036 0.4472 0.8454 0.2922 Baa -0.3401 -45.640 -16.286 -15.224 0.2459 0.8943 -0.3739 9 C(13) Bbb -0.3322 -44.576 -15.906 -14.869 0.9258 -0.1025 0.3639 Bcc 0.6723 90.216 32.191 30.093 -0.2871 0.4356 0.8531 Baa -0.1100 -58.694 -20.944 -19.578 0.0695 0.9247 -0.3744 10 H(1) Bbb -0.0998 -53.262 -19.005 -17.766 0.7874 0.1796 0.5897 Bcc 0.2098 111.956 39.949 37.345 -0.6125 0.3358 0.7156 Baa -0.0169 -2.265 -0.808 -0.756 0.4912 0.5058 0.7092 11 C(13) Bbb -0.0160 -2.143 -0.765 -0.715 -0.3947 -0.5966 0.6988 Bcc 0.0329 4.409 1.573 1.471 0.7765 -0.6231 -0.0934 Baa -0.0062 -3.324 -1.186 -1.109 0.6529 0.7473 -0.1237 12 H(1) Bbb -0.0025 -1.347 -0.481 -0.449 0.3113 -0.1158 0.9432 Bcc 0.0088 4.671 1.667 1.558 0.6905 -0.6543 -0.3083 Baa -0.0077 -4.086 -1.458 -1.363 0.2125 0.9725 -0.0951 13 H(1) Bbb -0.0060 -3.183 -1.136 -1.062 -0.2258 0.1436 0.9635 Bcc 0.0136 7.269 2.594 2.425 0.9507 -0.1833 0.2501 Baa -0.0080 -4.263 -1.521 -1.422 0.8246 0.5195 0.2238 14 H(1) Bbb -0.0057 -3.061 -1.092 -1.021 -0.3766 0.2090 0.9025 Bcc 0.0137 7.324 2.613 2.443 -0.4221 0.8285 -0.3680 Baa -0.0049 -0.655 -0.234 -0.219 0.5683 0.8073 0.1589 15 C(13) Bbb -0.0040 -0.533 -0.190 -0.178 -0.5709 0.2478 0.7827 Bcc 0.0089 1.189 0.424 0.396 0.5925 -0.5355 0.6018 Baa -0.0059 -3.136 -1.119 -1.046 0.5788 0.7448 0.3319 16 H(1) Bbb -0.0026 -1.380 -0.492 -0.460 -0.6320 0.1525 0.7599 Bcc 0.0085 4.516 1.611 1.506 -0.5153 0.6496 -0.5590 Baa -0.0028 -1.476 -0.527 -0.492 0.4656 0.8847 -0.0222 17 H(1) Bbb -0.0016 -0.871 -0.311 -0.290 -0.5941 0.3310 0.7331 Bcc 0.0044 2.347 0.837 0.783 0.6560 -0.3282 0.6797 Baa -0.0028 -1.507 -0.538 -0.503 0.3205 0.9288 0.1859 18 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 -0.4700 -0.0145 0.8825 Bcc 0.0048 2.545 0.908 0.849 0.8224 -0.3703 0.4319 Baa -0.2135 15.446 5.512 5.152 0.5148 0.8510 0.1040 19 O(17) Bbb -0.1279 9.255 3.302 3.087 0.2205 -0.2487 0.9431 Bcc 0.3414 -24.701 -8.814 -8.239 0.8285 -0.4626 -0.3157 Baa -0.8834 63.922 22.809 21.322 0.4464 -0.3066 0.8407 20 O(17) Bbb -0.8535 61.761 22.038 20.601 0.5393 0.8419 0.0207 Bcc 1.7369 -125.683 -44.847 -41.923 0.7141 -0.4442 -0.5411 Baa -0.2601 18.822 6.716 6.278 0.5409 0.8230 -0.1735 21 O(17) Bbb -0.2296 16.612 5.927 5.541 0.8151 -0.4620 0.3496 Bcc 0.4897 -35.434 -12.644 -11.819 -0.2076 0.3305 0.9207 Baa -0.0163 -8.672 -3.095 -2.893 0.6378 0.7390 0.2170 22 H(1) Bbb -0.0079 -4.203 -1.500 -1.402 -0.5645 0.2569 0.7844 Bcc 0.0241 12.875 4.594 4.295 -0.5239 0.6228 -0.5810 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000996260 0.000655730 -0.000291463 2 1 0.000912635 0.000862747 0.003612267 3 1 -0.000129899 0.003582480 -0.001418724 4 1 0.003550590 -0.000808940 -0.001353329 5 6 0.001645430 0.000061443 0.006746951 6 6 -0.000988521 0.000572493 0.000936354 7 1 0.000292705 0.000444438 0.004103901 8 1 -0.000067640 0.003613185 -0.000389812 9 6 0.002711335 0.002952536 -0.009049901 10 1 -0.009109120 0.003552369 0.006399827 11 6 -0.000493701 -0.000000952 0.000456127 12 1 -0.002243482 0.002330819 0.003094164 13 1 -0.003314590 -0.001684626 -0.001592553 14 1 0.000545127 0.002934965 -0.002534606 15 6 0.000191043 -0.001212012 -0.000081589 16 1 -0.001529378 -0.002891654 -0.000720200 17 1 0.000378299 -0.000516016 0.003814936 18 1 0.003432601 -0.001659737 -0.001011840 19 8 0.010016187 0.009708421 -0.005498042 20 8 -0.002571169 -0.013857962 -0.011209929 21 8 -0.012107939 -0.001087829 0.002250079 22 1 0.007883227 -0.007551895 0.003737382 ------------------------------------------------------------------- Cartesian Forces: Max 0.013857962 RMS 0.004424317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015460294 RMS 0.003216398 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06577 0.00097 0.00195 0.00204 0.00273 Eigenvalues --- 0.00355 0.00495 0.01668 0.02401 0.03148 Eigenvalues --- 0.03494 0.03576 0.03994 0.04365 0.04375 Eigenvalues --- 0.04397 0.04486 0.04542 0.04620 0.05195 Eigenvalues --- 0.06114 0.06839 0.07503 0.08683 0.09191 Eigenvalues --- 0.11456 0.11894 0.12146 0.12314 0.12625 Eigenvalues --- 0.13444 0.14042 0.14217 0.14788 0.14812 Eigenvalues --- 0.15675 0.16096 0.17541 0.18128 0.21570 Eigenvalues --- 0.22734 0.23682 0.24796 0.27439 0.28029 Eigenvalues --- 0.29150 0.31143 0.32002 0.32052 0.32908 Eigenvalues --- 0.33027 0.33099 0.33201 0.33318 0.33428 Eigenvalues --- 0.33743 0.33795 0.33855 0.37656 0.49961 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 D52 1 0.71413 -0.64692 -0.12744 -0.07922 0.07314 A19 D32 R13 D45 D38 1 0.07030 0.05510 0.05023 -0.05016 0.04759 RFO step: Lambda0=8.296480312D-04 Lambda=-3.66147754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02640182 RMS(Int)= 0.00039374 Iteration 2 RMS(Cart)= 0.00019665 RMS(Int)= 0.00002863 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07093 -0.00378 0.00000 -0.01144 -0.01144 2.05949 R2 2.06934 -0.00380 0.00000 -0.01097 -0.01097 2.05837 R3 2.06903 -0.00383 0.00000 -0.01087 -0.01087 2.05816 R4 2.89089 -0.00683 0.00000 -0.02084 -0.02084 2.87004 R5 2.94585 -0.00765 0.00000 -0.02295 -0.02294 2.92291 R6 2.89970 -0.00696 0.00000 -0.01832 -0.01832 2.88139 R7 2.73786 -0.00977 0.00000 -0.03188 -0.03191 2.70595 R8 2.07908 -0.00406 0.00000 -0.01252 -0.01252 2.06656 R9 2.06955 -0.00360 0.00000 -0.01069 -0.01069 2.05886 R10 2.88900 -0.00878 0.00000 -0.02079 -0.02075 2.86825 R11 2.54614 -0.00072 0.00000 -0.09551 -0.09549 2.45065 R12 2.85310 -0.00649 0.00000 -0.01423 -0.01423 2.83887 R13 2.63906 -0.01131 0.00000 -0.02149 -0.02149 2.61757 R14 2.30198 -0.01213 0.00000 0.05108 0.05108 2.35307 R15 2.08025 -0.00439 0.00000 -0.01346 -0.01346 2.06678 R16 2.06805 -0.00401 0.00000 -0.01158 -0.01158 2.05647 R17 2.06810 -0.00387 0.00000 -0.01126 -0.01126 2.05684 R18 2.06747 -0.00321 0.00000 -0.00974 -0.00974 2.05773 R19 2.07228 -0.00382 0.00000 -0.01171 -0.01171 2.06057 R20 2.06960 -0.00390 0.00000 -0.01121 -0.01121 2.05839 R21 2.68834 -0.01546 0.00000 -0.07266 -0.07269 2.61566 R22 1.83440 -0.01146 0.00000 -0.02358 -0.02358 1.81082 A1 1.89372 0.00062 0.00000 0.00227 0.00226 1.89598 A2 1.89254 0.00059 0.00000 0.00234 0.00234 1.89488 A3 1.92340 -0.00060 0.00000 -0.00369 -0.00369 1.91971 A4 1.89232 0.00069 0.00000 0.00346 0.00346 1.89579 A5 1.93377 -0.00062 0.00000 -0.00315 -0.00315 1.93062 A6 1.92708 -0.00061 0.00000 -0.00096 -0.00096 1.92613 A7 1.92689 -0.00067 0.00000 -0.00104 -0.00107 1.92582 A8 1.93554 0.00101 0.00000 -0.00081 -0.00087 1.93467 A9 1.81026 -0.00029 0.00000 0.01017 0.01018 1.82044 A10 1.98487 -0.00100 0.00000 -0.00913 -0.00912 1.97575 A11 1.86022 0.00140 0.00000 -0.00158 -0.00162 1.85861 A12 1.93674 -0.00039 0.00000 0.00420 0.00419 1.94092 A13 1.91394 0.00082 0.00000 0.00058 0.00050 1.91444 A14 1.86971 0.00065 0.00000 0.00350 0.00352 1.87322 A15 2.00233 -0.00229 0.00000 -0.01434 -0.01432 1.98801 A16 1.87438 -0.00002 0.00000 0.00535 0.00535 1.87972 A17 1.91103 0.00014 0.00000 -0.00144 -0.00151 1.90952 A18 1.88778 0.00083 0.00000 0.00782 0.00782 1.89560 A19 1.70052 -0.00058 0.00000 0.00950 0.00949 1.71001 A20 2.04932 0.00003 0.00000 -0.00947 -0.00949 2.03983 A21 2.02343 -0.00041 0.00000 -0.00417 -0.00420 2.01922 A22 1.89514 -0.00011 0.00000 -0.00998 -0.00997 1.88517 A23 1.86018 -0.00001 0.00000 0.00920 0.00920 1.86938 A24 1.91008 0.00088 0.00000 0.00637 0.00637 1.91644 A25 2.67470 -0.00043 0.00000 -0.01244 -0.01249 2.66222 A26 1.92987 -0.00103 0.00000 -0.00438 -0.00438 1.92548 A27 1.92720 -0.00040 0.00000 -0.00152 -0.00153 1.92567 A28 1.93010 -0.00062 0.00000 -0.00468 -0.00469 1.92541 A29 1.88485 0.00080 0.00000 0.00500 0.00500 1.88986 A30 1.89127 0.00076 0.00000 0.00381 0.00380 1.89507 A31 1.89942 0.00057 0.00000 0.00218 0.00217 1.90159 A32 1.95105 -0.00110 0.00000 -0.00329 -0.00330 1.94776 A33 1.92864 -0.00053 0.00000 -0.00448 -0.00448 1.92416 A34 1.91862 -0.00047 0.00000 -0.00032 -0.00032 1.91830 A35 1.90979 0.00071 0.00000 0.00262 0.00261 1.91240 A36 1.86452 0.00085 0.00000 0.00268 0.00268 1.86720 A37 1.88918 0.00064 0.00000 0.00325 0.00325 1.89243 A38 1.91576 0.00053 0.00000 0.00555 0.00544 1.92120 A39 1.74797 0.00126 0.00000 0.00763 0.00758 1.75555 A40 1.91997 -0.00238 0.00000 -0.00405 -0.00405 1.91591 D1 -1.09085 0.00075 0.00000 0.00927 0.00925 -1.08160 D2 1.12535 -0.00030 0.00000 -0.00408 -0.00409 1.12126 D3 -3.07781 -0.00042 0.00000 0.00630 0.00632 -3.07149 D4 1.00524 0.00073 0.00000 0.00766 0.00765 1.01289 D5 -3.06175 -0.00032 0.00000 -0.00569 -0.00569 -3.06744 D6 -0.98172 -0.00045 0.00000 0.00470 0.00472 -0.97700 D7 3.10200 0.00079 0.00000 0.00932 0.00931 3.11131 D8 -0.96499 -0.00026 0.00000 -0.00403 -0.00403 -0.96902 D9 1.11503 -0.00038 0.00000 0.00636 0.00637 1.12141 D10 1.29606 0.00038 0.00000 -0.01240 -0.01241 1.28366 D11 -0.73286 -0.00038 0.00000 -0.02096 -0.02095 -0.75381 D12 -2.82838 -0.00046 0.00000 -0.02441 -0.02439 -2.85277 D13 -0.89246 0.00034 0.00000 -0.00347 -0.00348 -0.89594 D14 -2.92138 -0.00043 0.00000 -0.01203 -0.01202 -2.93341 D15 1.26628 -0.00051 0.00000 -0.01548 -0.01547 1.25081 D16 -3.03214 0.00046 0.00000 -0.00185 -0.00188 -3.03402 D17 1.22212 -0.00030 0.00000 -0.01041 -0.01042 1.21170 D18 -0.87340 -0.00038 0.00000 -0.01386 -0.01386 -0.88726 D19 2.96302 0.00041 0.00000 0.00793 0.00792 2.97094 D20 -1.18864 0.00019 0.00000 0.00584 0.00584 -1.18280 D21 0.89547 0.00035 0.00000 0.00686 0.00686 0.90233 D22 -1.13626 -0.00045 0.00000 -0.00121 -0.00119 -1.13745 D23 0.99527 -0.00067 0.00000 -0.00329 -0.00327 0.99200 D24 3.07938 -0.00051 0.00000 -0.00227 -0.00225 3.07713 D25 0.96075 0.00039 0.00000 -0.00657 -0.00659 0.95416 D26 3.09228 0.00017 0.00000 -0.00866 -0.00867 3.08361 D27 -1.10679 0.00033 0.00000 -0.00763 -0.00765 -1.11445 D28 -3.09570 0.00071 0.00000 0.01229 0.01228 -3.08342 D29 1.15314 0.00100 0.00000 0.00950 0.00952 1.16266 D30 -1.01649 0.00155 0.00000 0.01925 0.01929 -0.99721 D31 0.40417 0.00021 0.00000 0.02011 0.02008 0.42425 D32 2.41915 -0.00027 0.00000 0.01055 0.01049 2.42964 D33 -1.56015 0.00069 0.00000 0.00533 0.00531 -1.55485 D34 2.56446 -0.00027 0.00000 0.00921 0.00923 2.57369 D35 -1.70374 -0.00075 0.00000 -0.00035 -0.00036 -1.70410 D36 0.60014 0.00021 0.00000 -0.00557 -0.00554 0.59459 D37 -1.68131 0.00025 0.00000 0.01920 0.01922 -1.66210 D38 0.33368 -0.00023 0.00000 0.00964 0.00962 0.34330 D39 2.63755 0.00073 0.00000 0.00442 0.00444 2.64199 D40 -0.46021 -0.00004 0.00000 0.00385 0.00378 -0.45642 D41 -2.59406 0.00024 0.00000 0.01352 0.01351 -2.58055 D42 1.63305 -0.00073 0.00000 0.00623 0.00628 1.63933 D43 1.10977 0.00031 0.00000 -0.00373 -0.00376 1.10601 D44 -3.08843 0.00038 0.00000 -0.00127 -0.00131 -3.08974 D45 -0.98510 0.00043 0.00000 -0.00260 -0.00264 -0.98774 D46 3.01492 -0.00046 0.00000 -0.00359 -0.00355 3.01137 D47 -1.18328 -0.00039 0.00000 -0.00114 -0.00110 -1.18438 D48 0.92004 -0.00034 0.00000 -0.00247 -0.00243 0.91762 D49 -1.24419 -0.00005 0.00000 0.00530 0.00531 -1.23889 D50 0.84079 0.00002 0.00000 0.00776 0.00776 0.84855 D51 2.94412 0.00007 0.00000 0.00643 0.00643 2.95055 D52 0.70974 -0.00063 0.00000 -0.00432 -0.00431 0.70542 D53 -1.16039 0.00026 0.00000 -0.01936 -0.01934 -1.17973 D54 3.07660 -0.00007 0.00000 -0.01594 -0.01598 3.06062 D55 0.72861 -0.00050 0.00000 -0.01646 -0.01645 0.71217 D56 -0.92642 0.00012 0.00000 0.00581 0.00597 -0.92045 Item Value Threshold Converged? Maximum Force 0.015460 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.086395 0.001800 NO RMS Displacement 0.026384 0.001200 NO Predicted change in Energy=-1.442034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306664 -1.100625 -0.432974 2 1 0 -2.427773 -1.236526 -1.507499 3 1 0 -2.114620 -2.071875 0.021168 4 1 0 -3.236190 -0.704379 -0.026557 5 6 0 -1.159241 -0.144771 -0.156567 6 6 0 0.168081 -0.727955 -0.695556 7 1 0 0.183375 -0.661626 -1.787012 8 1 0 0.191201 -1.783716 -0.427502 9 6 0 1.407976 -0.057901 -0.132142 10 1 0 0.888156 0.384460 0.970522 11 6 0 2.560941 -0.952675 0.224025 12 1 0 2.945065 -1.451431 -0.670324 13 1 0 3.368758 -0.371392 0.664255 14 1 0 2.243731 -1.712660 0.935705 15 6 0 -1.468715 1.246000 -0.699600 16 1 0 -0.738119 1.979659 -0.362428 17 1 0 -1.492775 1.228744 -1.789603 18 1 0 -2.441753 1.577004 -0.338900 19 8 0 -1.046889 -0.130304 1.270872 20 8 0 -0.072483 0.771730 1.661674 21 8 0 1.868130 1.042784 -0.836001 22 1 0 1.126280 1.575845 -1.125370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089835 0.000000 3 H 1.089244 1.769942 0.000000 4 H 1.089130 1.769154 1.769249 0.000000 5 C 1.518762 2.150842 2.158256 2.154943 0.000000 6 C 2.516385 2.767012 2.744182 3.469464 1.546737 7 H 2.868176 2.688258 3.246397 3.846356 2.174421 8 H 2.589589 2.885279 2.366675 3.615623 2.140850 9 C 3.869926 4.241903 4.060576 4.690135 2.568803 10 H 3.792381 4.445624 3.993935 4.380635 2.396299 11 C 4.913971 5.288291 4.811926 5.807854 3.825874 12 H 5.268781 5.441915 5.144271 6.259428 4.337814 13 H 5.826329 6.250180 5.776906 6.649319 4.607372 14 H 4.791030 5.293289 4.467733 5.654389 3.902762 15 C 2.505973 2.781264 3.456153 2.716788 1.524764 16 H 3.457377 3.809195 4.296141 3.682014 2.175528 17 H 2.815816 2.651671 3.815713 3.144009 2.159767 18 H 2.682684 3.046599 3.681166 2.435856 2.154668 19 O 2.330589 3.293921 2.543916 2.608816 1.431927 20 O 3.589544 4.429914 3.866222 3.877894 2.308033 21 O 4.710153 4.909272 5.128171 5.455444 3.322182 22 H 4.407721 4.548269 5.012369 5.043606 3.020382 6 7 8 9 10 6 C 0.000000 7 H 1.093577 0.000000 8 H 1.089504 1.762786 0.000000 9 C 1.517810 2.145397 2.132186 0.000000 10 H 2.128800 3.032327 2.672304 1.296829 0.000000 11 C 2.573307 3.127588 2.594376 1.502266 2.267906 12 H 2.869790 3.081837 2.784447 2.143410 3.208387 13 H 3.495791 4.029840 3.644649 2.139437 2.611225 14 H 2.817619 3.572524 2.465008 2.139395 2.497341 15 C 2.564297 2.747891 3.465334 3.208975 3.014365 16 H 2.874604 3.139264 3.876965 2.968233 2.639353 17 H 2.789992 2.526457 3.710257 3.580083 3.741649 18 H 3.500182 3.741629 4.270215 4.187610 3.771610 19 O 2.387504 3.338638 2.674156 2.828436 2.024745 20 O 2.804186 3.743449 3.311267 2.469377 1.245189 21 O 2.458742 2.578340 3.311808 1.385160 2.158070 22 H 2.531873 2.516569 3.556409 1.932610 2.422574 11 12 13 14 15 11 C 0.000000 12 H 1.093695 0.000000 13 H 1.088238 1.768361 0.000000 14 H 1.088433 1.771845 1.771545 0.000000 15 C 4.682455 5.172857 5.279887 5.020971 0.000000 16 H 4.452675 5.043116 4.842309 4.920345 1.088903 17 H 5.024530 5.303824 5.675946 5.480934 1.090406 18 H 5.634103 6.188624 6.210041 5.865175 1.089252 19 O 3.845598 4.631340 4.463636 3.666656 2.440268 20 O 3.460539 4.414323 3.760812 3.473337 2.783884 21 O 2.363367 2.721828 2.550009 3.297346 3.345809 22 H 3.205080 3.560822 3.467449 4.038687 2.650297 16 17 18 19 20 16 H 0.000000 17 H 1.780508 0.000000 18 H 1.750729 1.768158 0.000000 19 O 2.686065 3.378214 2.729819 0.000000 20 O 2.449317 3.759974 3.203780 1.384145 0.000000 21 O 2.809723 3.498517 4.371224 3.783171 3.174560 22 H 2.054539 2.724176 3.653683 3.657264 3.138670 21 22 21 O 0.000000 22 H 0.958244 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 6 0 -2.305377 -1.031020 -0.562496 2 1 0 -2.425223 -1.038104 -1.645698 3 1 0 -2.117173 -2.049922 -0.226535 4 1 0 -3.234268 -0.682639 -0.113054 5 6 0 -1.155329 -0.118578 -0.173298 6 6 0 0.170964 -0.638196 -0.776076 7 1 0 0.188198 -0.442931 -1.851940 8 1 0 0.190268 -1.718370 -0.635114 9 6 0 1.412113 -0.043889 -0.135687 10 1 0 0.891972 0.266318 1.011043 11 6 0 2.561632 -0.978480 0.113206 12 1 0 2.945567 -1.368932 -0.833531 13 1 0 3.370615 -0.456246 0.620236 14 1 0 2.240857 -1.816436 0.729339 15 6 0 -1.459474 1.327822 -0.547901 16 1 0 -0.727060 2.013838 -0.125219 17 1 0 -1.481865 1.440052 -1.632285 18 1 0 -2.432014 1.616991 -0.151645 19 8 0 -1.045189 -0.273899 1.245912 20 8 0 -0.068510 0.572119 1.742108 21 8 0 1.876913 1.130950 -0.703474 22 1 0 1.137237 1.697073 -0.928454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3800098 1.1404708 1.1257786 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 519.5436669723 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 = 519.5285660650 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998155 -0.060707 0.000557 0.000609 Ang= -6.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -462.014403797 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 6 -0.000125995 -0.000035028 -0.000097567 2 1 0.000017798 -0.000015267 -0.000013178 3 1 0.000007763 -0.000019804 0.000017480 4 1 -0.000034691 0.000017398 -0.000016383 5 6 -0.000259855 -0.000045287 -0.000535634 6 6 0.000056115 -0.000174315 -0.000195194 7 1 -0.000047765 -0.000072056 -0.000028725 8 1 -0.000001738 -0.000003376 0.000110732 9 6 0.000248607 -0.000577675 -0.000159657 10 1 0.000066256 0.000257961 0.000312403 11 6 0.000070124 -0.000136334 -0.000191914 12 1 0.000061262 -0.000055505 -0.000016664 13 1 0.000008487 0.000026191 0.000025456 14 1 -0.000001069 -0.000024588 0.000022643 15 6 -0.000021375 0.000162581 0.000048033 16 1 -0.000020156 -0.000016880 0.000105353 17 1 0.000012810 -0.000022646 -0.000002422 18 1 -0.000039716 -0.000002233 -0.000007151 19 8 -0.000677008 -0.000923026 0.000034510 20 8 0.000385236 0.001180008 0.000970566 21 8 0.000481166 0.000287224 -0.000159770 22 1 -0.000186255 0.000192657 -0.000222918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180008 RMS 0.000287010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367268 RMS 0.000204574 Search for a saddle point. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06754 0.00097 0.00187 0.00203 0.00254 Eigenvalues --- 0.00331 0.00494 0.01660 0.02407 0.03142 Eigenvalues --- 0.03503 0.03575 0.03994 0.04364 0.04376 Eigenvalues --- 0.04397 0.04486 0.04543 0.04620 0.05195 Eigenvalues --- 0.06117 0.06839 0.07510 0.08692 0.09195 Eigenvalues --- 0.11462 0.11893 0.12146 0.12314 0.12629 Eigenvalues --- 0.13460 0.14081 0.14218 0.14789 0.14832 Eigenvalues --- 0.15675 0.16129 0.17698 0.18164 0.21568 Eigenvalues --- 0.22729 0.23793 0.24878 0.27450 0.28399 Eigenvalues --- 0.29150 0.31415 0.32005 0.32053 0.32908 Eigenvalues --- 0.33027 0.33099 0.33214 0.33328 0.33428 Eigenvalues --- 0.33756 0.33795 0.33852 0.38090 0.50027 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.72082 -0.63852 -0.12025 -0.07976 0.07128 D52 D32 R13 D45 D38 1 0.07107 0.05656 0.05297 -0.05121 0.04951 RFO step: Lambda0=6.166043944D-07 Lambda=-3.86974071D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01032536 RMS(Int)= 0.00005567 Iteration 2 RMS(Cart)= 0.00006384 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 0.00001 0.00000 0.00003 0.00003 2.05952 R2 2.05837 0.00003 0.00000 0.00008 0.00008 2.05845 R3 2.05816 0.00003 0.00000 -0.00001 -0.00001 2.05815 R4 2.87004 0.00015 0.00000 0.00019 0.00019 2.87023 R5 2.92291 0.00030 0.00000 0.00017 0.00018 2.92309 R6 2.88139 0.00007 0.00000 0.00006 0.00006 2.88145 R7 2.70595 0.00056 0.00000 0.00215 0.00216 2.70811 R8 2.06656 0.00002 0.00000 0.00009 0.00009 2.06665 R9 2.05886 0.00003 0.00000 0.00003 0.00003 2.05890 R10 2.86825 0.00035 0.00000 0.00032 0.00032 2.86856 R11 2.45065 0.00097 0.00000 0.00499 0.00498 2.45563 R12 2.83887 0.00018 0.00000 0.00068 0.00068 2.83955 R13 2.61757 0.00067 0.00000 0.00166 0.00166 2.61924 R14 2.35307 0.00067 0.00000 0.00680 0.00680 2.35986 R15 2.06678 0.00006 0.00000 0.00001 0.00001 2.06680 R16 2.05647 0.00003 0.00000 0.00009 0.00009 2.05656 R17 2.05684 0.00003 0.00000 0.00005 0.00005 2.05689 R18 2.05773 0.00001 0.00000 -0.00016 -0.00016 2.05757 R19 2.06057 0.00000 0.00000 0.00018 0.00018 2.06075 R20 2.05839 0.00003 0.00000 0.00002 0.00002 2.05841 R21 2.61566 0.00137 0.00000 0.00477 0.00478 2.62043 R22 1.81082 0.00032 0.00000 0.00056 0.00056 1.81138 A1 1.89598 0.00000 0.00000 -0.00017 -0.00017 1.89580 A2 1.89488 0.00000 0.00000 0.00010 0.00010 1.89498 A3 1.91971 -0.00001 0.00000 -0.00053 -0.00053 1.91917 A4 1.89579 0.00001 0.00000 0.00023 0.00023 1.89602 A5 1.93062 -0.00001 0.00000 -0.00005 -0.00005 1.93056 A6 1.92613 0.00002 0.00000 0.00042 0.00042 1.92655 A7 1.92582 -0.00008 0.00000 -0.00032 -0.00031 1.92551 A8 1.93467 -0.00003 0.00000 0.00071 0.00070 1.93538 A9 1.82044 0.00010 0.00000 0.00117 0.00117 1.82161 A10 1.97575 0.00015 0.00000 0.00143 0.00142 1.97717 A11 1.85861 -0.00004 0.00000 -0.00294 -0.00294 1.85566 A12 1.94092 -0.00010 0.00000 -0.00021 -0.00021 1.94071 A13 1.91444 -0.00006 0.00000 0.00131 0.00133 1.91577 A14 1.87322 -0.00013 0.00000 -0.00213 -0.00211 1.87111 A15 1.98801 0.00026 0.00000 -0.00079 -0.00085 1.98716 A16 1.87972 0.00005 0.00000 0.00064 0.00063 1.88035 A17 1.90952 -0.00008 0.00000 0.00173 0.00175 1.91127 A18 1.89560 -0.00005 0.00000 -0.00079 -0.00078 1.89482 A19 1.71001 0.00000 0.00000 -0.00029 -0.00032 1.70969 A20 2.03983 -0.00010 0.00000 -0.00116 -0.00115 2.03868 A21 2.01922 0.00009 0.00000 0.00033 0.00033 2.01955 A22 1.88517 0.00009 0.00000 0.00004 0.00005 1.88522 A23 1.86938 0.00001 0.00000 0.00269 0.00270 1.87208 A24 1.91644 -0.00007 0.00000 -0.00101 -0.00102 1.91543 A25 2.66222 0.00001 0.00000 0.00296 0.00288 2.66510 A26 1.92548 0.00009 0.00000 0.00010 0.00010 1.92559 A27 1.92567 -0.00004 0.00000 -0.00018 -0.00018 1.92549 A28 1.92541 0.00000 0.00000 -0.00008 -0.00008 1.92533 A29 1.88986 -0.00002 0.00000 0.00017 0.00017 1.89003 A30 1.89507 -0.00004 0.00000 0.00029 0.00029 1.89536 A31 1.90159 0.00000 0.00000 -0.00029 -0.00029 1.90130 A32 1.94776 -0.00007 0.00000 -0.00140 -0.00140 1.94635 A33 1.92416 -0.00001 0.00000 -0.00010 -0.00010 1.92406 A34 1.91830 0.00000 0.00000 0.00020 0.00020 1.91851 A35 1.91240 0.00007 0.00000 0.00137 0.00137 1.91377 A36 1.86720 0.00001 0.00000 0.00051 0.00051 1.86771 A37 1.89243 0.00001 0.00000 -0.00054 -0.00054 1.89189 A38 1.92120 0.00010 0.00000 0.00038 0.00035 1.92155 A39 1.75555 -0.00038 0.00000 0.00020 0.00013 1.75568 A40 1.91591 0.00019 0.00000 0.00098 0.00098 1.91689 D1 -1.08160 -0.00003 0.00000 0.00291 0.00291 -1.07868 D2 1.12126 0.00008 0.00000 0.00505 0.00505 1.12631 D3 -3.07149 0.00000 0.00000 0.00584 0.00584 -3.06565 D4 1.01289 -0.00004 0.00000 0.00232 0.00232 1.01521 D5 -3.06744 0.00006 0.00000 0.00446 0.00446 -3.06298 D6 -0.97700 -0.00001 0.00000 0.00525 0.00525 -0.97175 D7 3.11131 -0.00003 0.00000 0.00286 0.00286 3.11416 D8 -0.96902 0.00008 0.00000 0.00500 0.00500 -0.96403 D9 1.12141 0.00000 0.00000 0.00579 0.00579 1.12720 D10 1.28366 -0.00011 0.00000 -0.01545 -0.01545 1.26821 D11 -0.75381 -0.00006 0.00000 -0.01572 -0.01572 -0.76953 D12 -2.85277 -0.00006 0.00000 -0.01276 -0.01276 -2.86553 D13 -0.89594 -0.00011 0.00000 -0.01721 -0.01721 -0.91315 D14 -2.93341 -0.00006 0.00000 -0.01748 -0.01748 -2.95089 D15 1.25081 -0.00007 0.00000 -0.01452 -0.01451 1.23630 D16 -3.03402 -0.00005 0.00000 -0.01579 -0.01578 -3.04980 D17 1.21170 0.00000 0.00000 -0.01605 -0.01605 1.19565 D18 -0.88726 -0.00001 0.00000 -0.01309 -0.01308 -0.90035 D19 2.97094 -0.00002 0.00000 -0.00958 -0.00959 2.96135 D20 -1.18280 0.00000 0.00000 -0.00886 -0.00887 -1.19166 D21 0.90233 0.00001 0.00000 -0.00947 -0.00947 0.89287 D22 -1.13745 -0.00005 0.00000 -0.00837 -0.00836 -1.14581 D23 0.99200 -0.00002 0.00000 -0.00765 -0.00764 0.98436 D24 3.07713 -0.00002 0.00000 -0.00825 -0.00824 3.06889 D25 0.95416 -0.00006 0.00000 -0.01132 -0.01133 0.94283 D26 3.08361 -0.00004 0.00000 -0.01060 -0.01061 3.07300 D27 -1.11445 -0.00004 0.00000 -0.01121 -0.01121 -1.12566 D28 -3.08342 0.00001 0.00000 0.00586 0.00585 -3.07757 D29 1.16266 0.00008 0.00000 0.00696 0.00694 1.16959 D30 -0.99721 -0.00002 0.00000 0.00728 0.00727 -0.98994 D31 0.42425 -0.00005 0.00000 0.00425 0.00424 0.42849 D32 2.42964 0.00002 0.00000 0.00366 0.00366 2.43330 D33 -1.55485 -0.00010 0.00000 0.00116 0.00117 -1.55368 D34 2.57369 0.00000 0.00000 0.00671 0.00671 2.58039 D35 -1.70410 0.00007 0.00000 0.00613 0.00612 -1.69798 D36 0.59459 -0.00005 0.00000 0.00363 0.00363 0.59822 D37 -1.66210 -0.00002 0.00000 0.00800 0.00800 -1.65410 D38 0.34330 0.00005 0.00000 0.00741 0.00742 0.35072 D39 2.64199 -0.00006 0.00000 0.00492 0.00493 2.64692 D40 -0.45642 -0.00001 0.00000 0.02414 0.02415 -0.43227 D41 -2.58055 0.00007 0.00000 0.02555 0.02556 -2.55499 D42 1.63933 0.00009 0.00000 0.02528 0.02529 1.66462 D43 1.10601 -0.00001 0.00000 -0.00151 -0.00150 1.10451 D44 -3.08974 0.00000 0.00000 -0.00135 -0.00134 -3.09108 D45 -0.98774 -0.00003 0.00000 -0.00189 -0.00187 -0.98962 D46 3.01137 0.00000 0.00000 -0.00245 -0.00246 3.00890 D47 -1.18438 0.00001 0.00000 -0.00229 -0.00230 -1.18669 D48 0.91762 -0.00002 0.00000 -0.00282 -0.00284 0.91478 D49 -1.23889 0.00003 0.00000 0.00023 0.00023 -1.23865 D50 0.84855 0.00004 0.00000 0.00039 0.00039 0.84894 D51 2.95055 0.00001 0.00000 -0.00014 -0.00014 2.95041 D52 0.70542 0.00001 0.00000 -0.01690 -0.01691 0.68851 D53 -1.17973 -0.00005 0.00000 -0.01833 -0.01831 -1.19804 D54 3.06062 -0.00013 0.00000 -0.01935 -0.01935 3.04127 D55 0.71217 0.00000 0.00000 -0.03137 -0.03137 0.68080 D56 -0.92045 -0.00005 0.00000 0.00757 0.00758 -0.91288 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.049193 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-1.918933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309358 -1.098392 -0.439140 2 1 0 -2.424647 -1.232171 -1.514586 3 1 0 -2.122895 -2.071079 0.014351 4 1 0 -3.239889 -0.699758 -0.037399 5 6 0 -1.160009 -0.146890 -0.155268 6 6 0 0.167351 -0.732626 -0.691659 7 1 0 0.181261 -0.677638 -1.783812 8 1 0 0.191402 -1.785370 -0.412001 9 6 0 1.406611 -0.056048 -0.134226 10 1 0 0.886815 0.389782 0.970152 11 6 0 2.562615 -0.947156 0.222797 12 1 0 2.944633 -1.450020 -0.670160 13 1 0 3.370779 -0.362000 0.657334 14 1 0 2.249156 -1.703668 0.939861 15 6 0 -1.463678 1.247795 -0.691593 16 1 0 -0.736388 1.977914 -0.340173 17 1 0 -1.476221 1.238224 -1.781982 18 1 0 -2.440699 1.576279 -0.339423 19 8 0 -1.048806 -0.139702 1.273463 20 8 0 -0.076129 0.765078 1.671120 21 8 0 1.864021 1.041753 -0.846067 22 1 0 1.120550 1.564080 -1.151402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089850 0.000000 3 H 1.089286 1.769879 0.000000 4 H 1.089125 1.769227 1.769428 0.000000 5 C 1.518862 2.150555 2.158339 2.155332 0.000000 6 C 2.516274 2.764996 2.745020 3.469642 1.546831 7 H 2.861530 2.677824 3.237931 3.841186 2.175512 8 H 2.593545 2.892306 2.370522 3.618375 2.139355 9 C 3.871418 4.238773 4.066920 4.691876 2.568313 10 H 3.796878 4.446395 4.003467 4.385423 2.396680 11 C 4.919060 5.288904 4.822930 5.813601 3.826394 12 H 5.270809 5.439639 5.151127 6.261916 4.337205 13 H 5.831679 6.249911 5.789199 6.655649 4.608105 14 H 4.800838 5.300099 4.484014 5.665023 3.904519 15 C 2.506690 2.784063 3.456566 2.715853 1.524797 16 H 3.456543 3.812362 4.294466 3.678195 2.174497 17 H 2.820836 2.659673 3.820535 3.147994 2.159798 18 H 2.679749 3.044446 3.678230 2.431104 2.154853 19 O 2.332613 3.295397 2.543471 2.613975 1.433070 20 O 3.593470 4.433200 3.870132 3.882546 2.311315 21 O 4.707749 4.900032 5.130843 5.453137 3.321872 22 H 4.400039 4.529828 5.009321 5.037797 3.020042 6 7 8 9 10 6 C 0.000000 7 H 1.093625 0.000000 8 H 1.089522 1.763246 0.000000 9 C 1.517977 2.146856 2.131771 0.000000 10 H 2.130503 3.036694 2.669313 1.299463 0.000000 11 C 2.572847 3.125695 2.593882 1.502626 2.270297 12 H 2.868521 3.077827 2.785567 2.143804 3.210936 13 H 3.495583 4.028877 3.643885 2.139656 2.614022 14 H 2.817569 3.570339 2.463444 2.139672 2.497884 15 C 2.565603 2.757908 3.466634 3.201441 3.003731 16 H 2.878770 3.158818 3.876631 2.961733 2.621813 17 H 2.788258 2.533333 3.714827 3.563841 3.725323 18 H 3.501005 3.747142 4.270118 4.184303 3.767640 19 O 2.385854 3.339067 2.662165 2.831547 2.029526 20 O 2.808046 3.752897 3.303900 2.476296 1.248785 21 O 2.459868 2.582122 3.313411 1.386041 2.163019 22 H 2.528796 2.511475 3.553709 1.934242 2.436103 11 12 13 14 15 11 C 0.000000 12 H 1.093701 0.000000 13 H 1.088283 1.768511 0.000000 14 H 1.088461 1.772059 1.771422 0.000000 15 C 4.675998 5.168353 5.270960 5.015767 0.000000 16 H 4.444817 5.040788 4.831050 4.909787 1.088817 17 H 5.010711 5.292141 5.657242 5.471891 1.090503 18 H 5.631782 6.186249 6.206749 5.864244 1.089264 19 O 3.846848 4.630567 4.467858 3.665219 2.441047 20 O 3.462998 4.417381 3.765533 3.469351 2.782215 21 O 2.363528 2.721690 2.549717 3.297758 3.337649 22 H 3.205352 3.555794 3.470567 4.040459 2.643804 16 17 18 19 20 16 H 0.000000 17 H 1.781378 0.000000 18 H 1.750996 1.767901 0.000000 19 O 2.680621 3.378921 2.735573 0.000000 20 O 2.439716 3.756067 3.208040 1.386672 0.000000 21 O 2.809708 3.474443 4.367268 3.791148 3.190135 22 H 2.068230 2.692032 3.652665 3.672731 3.168135 21 22 21 O 0.000000 22 H 0.958542 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 6 0 -2.307586 -1.000797 -0.611628 2 1 0 -2.419613 -0.964046 -1.695082 3 1 0 -2.127015 -2.033373 -0.315445 4 1 0 -3.237792 -0.665405 -0.155094 5 6 0 -1.155099 -0.111082 -0.179053 6 6 0 0.171590 -0.612136 -0.796732 7 1 0 0.189648 -0.386965 -1.866773 8 1 0 0.190023 -1.695781 -0.685232 9 6 0 1.411803 -0.037209 -0.136745 10 1 0 0.890020 0.232821 1.022319 11 6 0 2.562603 -0.978856 0.079689 12 1 0 2.945604 -1.337631 -0.879881 13 1 0 3.371766 -0.472880 0.602759 14 1 0 2.243266 -1.836729 0.668608 15 6 0 -1.450728 1.351823 -0.491330 16 1 0 -0.721505 2.014379 -0.027892 17 1 0 -1.459412 1.513086 -1.569808 18 1 0 -2.427552 1.625917 -0.094868 19 8 0 -1.048977 -0.328135 1.233504 20 8 0 -0.073770 0.498491 1.770646 21 8 0 1.876567 1.156222 -0.666676 22 1 0 1.136491 1.723529 -0.888607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3750833 1.1410801 1.1243698 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 519.3172374153 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 = 519.3021260676 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.019903 0.000680 0.000460 Ang= -2.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.014416231 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 6 0.000009383 -0.000012063 0.000037280 2 1 -0.000008799 0.000004403 -0.000010154 3 1 0.000003514 -0.000013416 -0.000001730 4 1 -0.000008161 -0.000004162 0.000012132 5 6 0.000028643 -0.000009863 0.000041039 6 6 0.000025411 0.000087767 0.000036629 7 1 -0.000004503 0.000019123 -0.000011938 8 1 0.000013161 -0.000022582 -0.000048935 9 6 0.000044590 -0.000047540 -0.000024558 10 1 -0.000060132 -0.000039762 0.000035195 11 6 -0.000021923 0.000028467 0.000029383 12 1 0.000006906 -0.000008425 -0.000005766 13 1 0.000012440 0.000004501 -0.000003021 14 1 0.000001976 -0.000010407 0.000010613 15 6 -0.000006787 -0.000019390 0.000028375 16 1 0.000001267 0.000016692 -0.000074305 17 1 -0.000009332 0.000008646 -0.000015696 18 1 -0.000011187 -0.000003126 -0.000003767 19 8 0.000174495 0.000243042 0.000061921 20 8 -0.000148146 -0.000208987 -0.000142492 21 8 -0.000043019 -0.000020414 0.000021874 22 1 0.000000203 0.000007494 0.000027920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243042 RMS 0.000058075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297938 RMS 0.000035428 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06750 0.00090 0.00192 0.00206 0.00288 Eigenvalues --- 0.00368 0.00493 0.01677 0.02411 0.03155 Eigenvalues --- 0.03504 0.03574 0.03994 0.04365 0.04377 Eigenvalues --- 0.04397 0.04486 0.04545 0.04620 0.05193 Eigenvalues --- 0.06117 0.06839 0.07510 0.08690 0.09196 Eigenvalues --- 0.11464 0.11894 0.12147 0.12315 0.12629 Eigenvalues --- 0.13460 0.14086 0.14218 0.14789 0.14833 Eigenvalues --- 0.15680 0.16129 0.17698 0.18168 0.21568 Eigenvalues --- 0.22726 0.23804 0.24879 0.27451 0.28405 Eigenvalues --- 0.29150 0.31410 0.32006 0.32054 0.32909 Eigenvalues --- 0.33027 0.33099 0.33214 0.33328 0.33428 Eigenvalues --- 0.33757 0.33799 0.33852 0.38081 0.50026 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.72069 -0.63861 -0.12319 -0.08005 0.07147 D52 D32 R13 D45 D38 1 0.07080 0.05591 0.05280 -0.05138 0.04929 RFO step: Lambda0=9.841217563D-10 Lambda=-3.84501614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427601 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00001 0.00000 0.00002 0.00002 2.05954 R2 2.05845 0.00001 0.00000 0.00002 0.00002 2.05847 R3 2.05815 0.00001 0.00000 0.00004 0.00004 2.05819 R4 2.87023 0.00001 0.00000 0.00009 0.00009 2.87033 R5 2.92309 0.00001 0.00000 0.00027 0.00027 2.92336 R6 2.88145 0.00003 0.00000 -0.00002 -0.00002 2.88143 R7 2.70811 -0.00002 0.00000 -0.00017 -0.00017 2.70794 R8 2.06665 0.00001 0.00000 0.00000 0.00000 2.06665 R9 2.05890 0.00001 0.00000 0.00004 0.00004 2.05894 R10 2.86856 -0.00004 0.00000 0.00019 0.00019 2.86875 R11 2.45563 -0.00002 0.00000 -0.00076 -0.00076 2.45487 R12 2.83955 0.00000 0.00000 -0.00006 -0.00006 2.83949 R13 2.61924 -0.00005 0.00000 0.00001 0.00001 2.61925 R14 2.35986 -0.00006 0.00000 -0.00039 -0.00039 2.35947 R15 2.06680 0.00001 0.00000 0.00005 0.00005 2.06685 R16 2.05656 0.00001 0.00000 0.00001 0.00001 2.05657 R17 2.05689 0.00001 0.00000 0.00004 0.00004 2.05694 R18 2.05757 -0.00001 0.00000 0.00001 0.00001 2.05758 R19 2.06075 0.00001 0.00000 -0.00002 -0.00002 2.06073 R20 2.05841 0.00001 0.00000 0.00003 0.00003 2.05844 R21 2.62043 -0.00030 0.00000 -0.00109 -0.00109 2.61934 R22 1.81138 -0.00001 0.00000 -0.00001 -0.00001 1.81137 A1 1.89580 0.00000 0.00000 0.00004 0.00004 1.89584 A2 1.89498 0.00000 0.00000 -0.00002 -0.00002 1.89496 A3 1.91917 0.00000 0.00000 0.00011 0.00011 1.91929 A4 1.89602 0.00000 0.00000 -0.00003 -0.00003 1.89599 A5 1.93056 0.00000 0.00000 -0.00003 -0.00003 1.93054 A6 1.92655 0.00000 0.00000 -0.00007 -0.00007 1.92648 A7 1.92551 0.00003 0.00000 0.00008 0.00008 1.92559 A8 1.93538 -0.00002 0.00000 -0.00022 -0.00022 1.93516 A9 1.82161 -0.00002 0.00000 -0.00044 -0.00044 1.82117 A10 1.97717 -0.00001 0.00000 -0.00032 -0.00033 1.97685 A11 1.85566 0.00000 0.00000 0.00092 0.00091 1.85658 A12 1.94071 0.00003 0.00000 0.00003 0.00003 1.94074 A13 1.91577 -0.00002 0.00000 -0.00061 -0.00061 1.91517 A14 1.87111 0.00004 0.00000 0.00054 0.00055 1.87166 A15 1.98716 -0.00002 0.00000 0.00085 0.00084 1.98800 A16 1.88035 -0.00001 0.00000 -0.00037 -0.00037 1.87998 A17 1.91127 0.00005 0.00000 -0.00041 -0.00041 1.91086 A18 1.89482 -0.00004 0.00000 -0.00003 -0.00003 1.89479 A19 1.70969 -0.00002 0.00000 0.00057 0.00057 1.71025 A20 2.03868 0.00001 0.00000 0.00002 0.00002 2.03870 A21 2.01955 0.00000 0.00000 -0.00010 -0.00010 2.01945 A22 1.88522 0.00001 0.00000 0.00042 0.00042 1.88564 A23 1.87208 -0.00001 0.00000 -0.00106 -0.00106 1.87102 A24 1.91543 0.00001 0.00000 0.00011 0.00011 1.91554 A25 2.66510 0.00000 0.00000 -0.00136 -0.00137 2.66373 A26 1.92559 0.00000 0.00000 0.00010 0.00010 1.92568 A27 1.92549 0.00000 0.00000 0.00001 0.00001 1.92550 A28 1.92533 0.00001 0.00000 0.00002 0.00002 1.92535 A29 1.89003 -0.00001 0.00000 -0.00005 -0.00005 1.88998 A30 1.89536 -0.00001 0.00000 -0.00013 -0.00013 1.89523 A31 1.90130 0.00000 0.00000 0.00005 0.00005 1.90135 A32 1.94635 0.00007 0.00000 0.00069 0.00069 1.94704 A33 1.92406 0.00000 0.00000 -0.00019 -0.00019 1.92387 A34 1.91851 -0.00001 0.00000 -0.00013 -0.00013 1.91838 A35 1.91377 -0.00005 0.00000 -0.00062 -0.00062 1.91315 A36 1.86771 -0.00001 0.00000 0.00011 0.00011 1.86782 A37 1.89189 -0.00001 0.00000 0.00013 0.00013 1.89202 A38 1.92155 0.00004 0.00000 -0.00001 -0.00001 1.92154 A39 1.75568 0.00004 0.00000 -0.00056 -0.00057 1.75511 A40 1.91689 -0.00001 0.00000 -0.00017 -0.00017 1.91672 D1 -1.07868 0.00000 0.00000 -0.00023 -0.00023 -1.07892 D2 1.12631 -0.00001 0.00000 -0.00076 -0.00076 1.12555 D3 -3.06565 0.00000 0.00000 -0.00110 -0.00110 -3.06675 D4 1.01521 0.00000 0.00000 -0.00014 -0.00014 1.01508 D5 -3.06298 -0.00001 0.00000 -0.00066 -0.00066 -3.06364 D6 -0.97175 0.00000 0.00000 -0.00100 -0.00100 -0.97275 D7 3.11416 0.00000 0.00000 -0.00023 -0.00023 3.11393 D8 -0.96403 -0.00001 0.00000 -0.00076 -0.00076 -0.96479 D9 1.12720 0.00000 0.00000 -0.00110 -0.00110 1.12610 D10 1.26821 0.00003 0.00000 0.00611 0.00611 1.27431 D11 -0.76953 0.00003 0.00000 0.00656 0.00656 -0.76297 D12 -2.86553 0.00006 0.00000 0.00571 0.00571 -2.85982 D13 -0.91315 0.00004 0.00000 0.00658 0.00658 -0.90657 D14 -2.95089 0.00005 0.00000 0.00703 0.00703 -2.94386 D15 1.23630 0.00008 0.00000 0.00618 0.00618 1.24248 D16 -3.04980 0.00002 0.00000 0.00611 0.00611 -3.04369 D17 1.19565 0.00002 0.00000 0.00656 0.00656 1.20221 D18 -0.90035 0.00005 0.00000 0.00571 0.00571 -0.89463 D19 2.96135 0.00002 0.00000 0.00497 0.00497 2.96633 D20 -1.19166 0.00000 0.00000 0.00452 0.00452 -1.18714 D21 0.89287 -0.00001 0.00000 0.00449 0.00448 0.89735 D22 -1.14581 0.00003 0.00000 0.00466 0.00466 -1.14115 D23 0.98436 0.00001 0.00000 0.00421 0.00421 0.98857 D24 3.06889 0.00000 0.00000 0.00417 0.00417 3.07306 D25 0.94283 0.00003 0.00000 0.00563 0.00563 0.94847 D26 3.07300 0.00002 0.00000 0.00519 0.00519 3.07819 D27 -1.12566 0.00000 0.00000 0.00515 0.00515 -1.12051 D28 -3.07757 0.00000 0.00000 -0.00116 -0.00116 -3.07873 D29 1.16959 -0.00002 0.00000 -0.00144 -0.00145 1.16815 D30 -0.98994 -0.00002 0.00000 -0.00167 -0.00167 -0.99161 D31 0.42849 0.00000 0.00000 -0.00347 -0.00347 0.42502 D32 2.43330 0.00000 0.00000 -0.00262 -0.00262 2.43069 D33 -1.55368 0.00003 0.00000 -0.00253 -0.00253 -1.55621 D34 2.58039 0.00000 0.00000 -0.00398 -0.00398 2.57641 D35 -1.69798 0.00000 0.00000 -0.00312 -0.00312 -1.70110 D36 0.59822 0.00002 0.00000 -0.00304 -0.00304 0.59518 D37 -1.65410 -0.00001 0.00000 -0.00467 -0.00467 -1.65877 D38 0.35072 -0.00001 0.00000 -0.00382 -0.00381 0.34690 D39 2.64692 0.00002 0.00000 -0.00373 -0.00373 2.64319 D40 -0.43227 0.00000 0.00000 -0.00500 -0.00500 -0.43727 D41 -2.55499 -0.00001 0.00000 -0.00544 -0.00544 -2.56043 D42 1.66462 -0.00002 0.00000 -0.00523 -0.00523 1.65939 D43 1.10451 0.00001 0.00000 -0.00058 -0.00058 1.10393 D44 -3.09108 0.00001 0.00000 -0.00057 -0.00057 -3.09165 D45 -0.98962 0.00001 0.00000 -0.00049 -0.00049 -0.99010 D46 3.00890 0.00000 0.00000 0.00041 0.00041 3.00931 D47 -1.18669 -0.00001 0.00000 0.00042 0.00042 -1.18627 D48 0.91478 0.00000 0.00000 0.00050 0.00050 0.91527 D49 -1.23865 -0.00001 0.00000 -0.00056 -0.00056 -1.23921 D50 0.84894 -0.00001 0.00000 -0.00055 -0.00055 0.84839 D51 2.95041 -0.00001 0.00000 -0.00047 -0.00047 2.94994 D52 0.68851 0.00000 0.00000 0.00436 0.00435 0.69287 D53 -1.19804 0.00003 0.00000 0.00436 0.00436 -1.19368 D54 3.04127 0.00002 0.00000 0.00440 0.00440 3.04567 D55 0.68080 0.00001 0.00000 0.00907 0.00906 0.68986 D56 -0.91288 0.00000 0.00000 -0.00376 -0.00376 -0.91663 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.016821 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-1.922004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307993 -1.099804 -0.437065 2 1 0 -2.424876 -1.234752 -1.512205 3 1 0 -2.119039 -2.071744 0.017015 4 1 0 -3.238579 -0.702471 -0.034108 5 6 0 -1.159885 -0.145945 -0.155828 6 6 0 0.167906 -0.729808 -0.693604 7 1 0 0.182178 -0.669894 -1.785495 8 1 0 0.191747 -1.783929 -0.419075 9 6 0 1.407668 -0.056315 -0.133289 10 1 0 0.887698 0.389557 0.970518 11 6 0 2.561647 -0.950004 0.223700 12 1 0 2.943710 -1.452459 -0.669501 13 1 0 3.370460 -0.366914 0.659823 14 1 0 2.246075 -1.706960 0.939402 15 6 0 -1.466808 1.247362 -0.693853 16 1 0 -0.737958 1.978973 -0.348803 17 1 0 -1.485123 1.234981 -1.784122 18 1 0 -2.442074 1.576290 -0.337219 19 8 0 -1.047849 -0.136632 1.272736 20 8 0 -0.075738 0.768781 1.668321 21 8 0 1.867759 1.042001 -0.842616 22 1 0 1.125549 1.568074 -1.144547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089862 0.000000 3 H 1.089294 1.769918 0.000000 4 H 1.089145 1.769239 1.769433 0.000000 5 C 1.518911 2.150688 2.158368 2.155343 0.000000 6 C 2.516503 2.765428 2.745158 3.469844 1.546973 7 H 2.864269 2.681507 3.241886 3.843175 2.175194 8 H 2.591728 2.888468 2.369124 3.617304 2.139907 9 C 3.871342 4.240108 4.064752 4.692011 2.569216 10 H 3.796304 4.446958 4.000955 4.384969 2.397502 11 C 4.916549 5.287709 4.817660 5.811227 3.826272 12 H 5.268660 5.438682 5.146479 6.259943 4.337087 13 H 5.829676 6.249542 5.783965 6.653836 4.608486 14 H 4.796127 5.296333 4.476392 5.660225 3.903442 15 C 2.506535 2.783610 3.456473 2.715931 1.524787 16 H 3.457119 3.811460 4.295290 3.679984 2.174981 17 H 2.818315 2.656437 3.818427 3.144977 2.159648 18 H 2.681310 3.046776 3.679400 2.432909 2.154763 19 O 2.332185 3.295144 2.543412 2.612913 1.432981 20 O 3.592663 4.432645 3.869170 3.881547 2.310762 21 O 4.710489 4.904963 5.131173 5.456331 3.324082 22 H 4.405373 4.538339 5.012470 5.043219 3.023017 6 7 8 9 10 6 C 0.000000 7 H 1.093626 0.000000 8 H 1.089545 1.763028 0.000000 9 C 1.518077 2.146646 2.131851 0.000000 10 H 2.130817 3.035754 2.671958 1.299061 0.000000 11 C 2.572923 3.126852 2.593264 1.502594 2.270301 12 H 2.868430 3.079595 2.783142 2.143867 3.210898 13 H 3.495685 4.029457 3.643648 2.139638 2.613980 14 H 2.817858 3.572148 2.464071 2.139678 2.498307 15 C 2.565440 2.754397 3.466271 3.205685 3.008264 16 H 2.876972 3.150751 3.876690 2.965224 2.628613 17 H 2.789646 2.531490 3.713364 3.572245 3.732702 18 H 3.501013 3.745603 4.270221 4.186586 3.769071 19 O 2.386716 3.339178 2.666911 2.830710 2.028435 20 O 2.807815 3.750353 3.308338 2.475293 1.248579 21 O 2.459880 2.580850 3.312746 1.386047 2.161865 22 H 2.529958 2.511824 3.554465 1.934134 2.432894 11 12 13 14 15 11 C 0.000000 12 H 1.093728 0.000000 13 H 1.088290 1.768509 0.000000 14 H 1.088484 1.772014 1.771476 0.000000 15 C 4.679612 5.171294 5.276124 5.018070 0.000000 16 H 4.449052 5.043040 4.837315 4.914267 1.088824 17 H 5.018153 5.298988 5.667065 5.476718 1.090493 18 H 5.633296 6.187923 6.209323 5.864148 1.089278 19 O 3.845844 4.629927 4.466559 3.664283 2.440991 20 O 3.463662 4.417735 3.766053 3.471517 2.782801 21 O 2.363599 2.722126 2.549604 3.297802 3.344194 22 H 3.205495 3.557386 3.469807 4.040330 2.650715 16 17 18 19 20 16 H 0.000000 17 H 1.780989 0.000000 18 H 1.751086 1.767986 0.000000 19 O 2.683506 3.378893 2.733116 0.000000 20 O 2.443745 3.758068 3.205279 1.386095 0.000000 21 O 2.812744 3.487906 4.372133 3.790074 3.186948 22 H 2.067536 2.708433 3.657838 3.670550 3.161358 21 22 21 O 0.000000 22 H 0.958535 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 6 0 -2.306382 -1.016358 -0.588571 2 1 0 -2.420540 -1.002489 -1.672349 3 1 0 -2.122598 -2.042069 -0.271239 4 1 0 -3.236622 -0.673890 -0.137345 5 6 0 -1.155413 -0.114852 -0.176684 6 6 0 0.171707 -0.625356 -0.785999 7 1 0 0.189513 -0.416729 -1.859394 8 1 0 0.190603 -1.707211 -0.658177 9 6 0 1.412391 -0.040140 -0.135781 10 1 0 0.890831 0.252796 1.017356 11 6 0 2.561787 -0.979190 0.098451 12 1 0 2.944582 -1.356391 -0.854138 13 1 0 3.371549 -0.464696 0.612219 14 1 0 2.241099 -1.825560 0.703111 15 6 0 -1.455265 1.340249 -0.519827 16 1 0 -0.724610 2.014665 -0.076158 17 1 0 -1.470333 1.477180 -1.601585 18 1 0 -2.430313 1.621482 -0.123955 19 8 0 -1.047660 -0.301490 1.239999 20 8 0 -0.073221 0.537139 1.758100 21 8 0 1.878908 1.142889 -0.687078 22 1 0 1.139674 1.708486 -0.916039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3756503 1.1403148 1.1243234 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 519.2937989634 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 = 519.2786932918 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.010264 -0.000121 -0.000171 Ang= 1.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.014419105 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 6 0.000002305 -0.000002240 0.000004392 2 1 -0.000000064 -0.000000476 -0.000001174 3 1 0.000000036 -0.000002251 -0.000000192 4 1 -0.000001431 -0.000000409 -0.000000270 5 6 0.000013630 -0.000000860 -0.000006380 6 6 -0.000000239 -0.000004086 0.000008560 7 1 -0.000001960 -0.000000890 -0.000001419 8 1 0.000000610 -0.000002313 -0.000002990 9 6 -0.000008153 0.000010979 0.000019082 10 1 0.000022680 -0.000024433 -0.000032016 11 6 -0.000002281 0.000001490 -0.000002210 12 1 0.000003261 0.000000377 -0.000000311 13 1 0.000001042 0.000001534 0.000002019 14 1 0.000000265 -0.000000345 0.000001129 15 6 0.000002419 -0.000003895 -0.000001558 16 1 0.000013933 -0.000000084 0.000004727 17 1 0.000001149 -0.000001404 -0.000000590 18 1 -0.000001512 0.000001817 0.000000799 19 8 0.000017739 0.000019064 0.000008272 20 8 -0.000048597 0.000000316 0.000002383 21 8 -0.000001335 0.000002241 -0.000004686 22 1 -0.000013495 0.000005868 0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048597 RMS 0.000010084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036237 RMS 0.000007858 Search for a saddle point. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06785 0.00102 0.00184 0.00205 0.00280 Eigenvalues --- 0.00388 0.00497 0.01675 0.02412 0.03157 Eigenvalues --- 0.03506 0.03577 0.03995 0.04365 0.04377 Eigenvalues --- 0.04398 0.04487 0.04545 0.04621 0.05195 Eigenvalues --- 0.06118 0.06839 0.07509 0.08693 0.09195 Eigenvalues --- 0.11464 0.11895 0.12146 0.12315 0.12627 Eigenvalues --- 0.13461 0.14097 0.14219 0.14790 0.14835 Eigenvalues --- 0.15680 0.16130 0.17704 0.18178 0.21581 Eigenvalues --- 0.22728 0.23822 0.24886 0.27450 0.28442 Eigenvalues --- 0.29150 0.31416 0.32005 0.32053 0.32908 Eigenvalues --- 0.33027 0.33099 0.33214 0.33328 0.33428 Eigenvalues --- 0.33756 0.33796 0.33854 0.38105 0.50029 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 D52 1 0.72061 -0.63854 -0.12189 -0.08059 0.07276 A19 D32 R13 D45 D43 1 0.07205 0.05430 0.05296 -0.05196 -0.04710 RFO step: Lambda0=1.855490389D-08 Lambda=-1.08947699D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086581 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R2 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R3 2.05819 0.00000 0.00000 0.00001 0.00001 2.05819 R4 2.87033 0.00000 0.00000 -0.00001 -0.00001 2.87032 R5 2.92336 -0.00001 0.00000 -0.00006 -0.00006 2.92329 R6 2.88143 -0.00001 0.00000 0.00002 0.00002 2.88145 R7 2.70794 0.00000 0.00000 0.00000 0.00000 2.70795 R8 2.06665 0.00000 0.00000 0.00002 0.00002 2.06667 R9 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R10 2.86875 -0.00001 0.00000 -0.00006 -0.00006 2.86869 R11 2.45487 -0.00002 0.00000 0.00039 0.00039 2.45526 R12 2.83949 0.00000 0.00000 -0.00003 -0.00003 2.83946 R13 2.61925 0.00000 0.00000 -0.00003 -0.00003 2.61922 R14 2.35947 0.00002 0.00000 -0.00028 -0.00028 2.35919 R15 2.06685 0.00000 0.00000 0.00001 0.00001 2.06685 R16 2.05657 0.00000 0.00000 0.00001 0.00001 2.05658 R17 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R18 2.05758 0.00001 0.00000 0.00003 0.00003 2.05761 R19 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.61934 -0.00004 0.00000 0.00001 0.00001 2.61935 R22 1.81137 0.00001 0.00000 0.00003 0.00003 1.81140 A1 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A2 1.89496 0.00000 0.00000 -0.00001 -0.00001 1.89495 A3 1.91929 0.00000 0.00000 0.00000 0.00000 1.91929 A4 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A5 1.93054 0.00000 0.00000 0.00002 0.00002 1.93056 A6 1.92648 0.00000 0.00000 -0.00002 -0.00002 1.92646 A7 1.92559 0.00000 0.00000 0.00003 0.00003 1.92562 A8 1.93516 0.00002 0.00000 0.00004 0.00004 1.93520 A9 1.82117 -0.00001 0.00000 0.00000 0.00000 1.82117 A10 1.97685 -0.00002 0.00000 -0.00002 -0.00002 1.97682 A11 1.85658 0.00002 0.00000 0.00005 0.00005 1.85663 A12 1.94074 -0.00001 0.00000 -0.00010 -0.00010 1.94064 A13 1.91517 0.00000 0.00000 -0.00005 -0.00005 1.91511 A14 1.87166 0.00001 0.00000 0.00009 0.00009 1.87175 A15 1.98800 -0.00002 0.00000 -0.00010 -0.00010 1.98790 A16 1.87998 0.00000 0.00000 0.00002 0.00002 1.88001 A17 1.91086 0.00000 0.00000 -0.00003 -0.00003 1.91083 A18 1.89479 0.00001 0.00000 0.00008 0.00008 1.89487 A19 1.71025 0.00000 0.00000 -0.00022 -0.00022 1.71004 A20 2.03870 0.00000 0.00000 0.00010 0.00010 2.03880 A21 2.01945 -0.00001 0.00000 -0.00006 -0.00006 2.01939 A22 1.88564 0.00000 0.00000 0.00028 0.00028 1.88592 A23 1.87102 -0.00001 0.00000 -0.00017 -0.00017 1.87085 A24 1.91554 0.00001 0.00000 0.00004 0.00004 1.91558 A25 2.66373 0.00000 0.00000 -0.00026 -0.00026 2.66347 A26 1.92568 0.00000 0.00000 0.00001 0.00001 1.92569 A27 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A28 1.92535 0.00000 0.00000 0.00003 0.00003 1.92538 A29 1.88998 0.00000 0.00000 -0.00003 -0.00003 1.88995 A30 1.89523 0.00000 0.00000 -0.00001 -0.00001 1.89522 A31 1.90135 0.00000 0.00000 -0.00001 -0.00001 1.90134 A32 1.94704 -0.00001 0.00000 -0.00010 -0.00010 1.94694 A33 1.92387 0.00000 0.00000 0.00006 0.00006 1.92394 A34 1.91838 0.00001 0.00000 0.00003 0.00003 1.91841 A35 1.91315 0.00000 0.00000 0.00006 0.00006 1.91321 A36 1.86782 0.00000 0.00000 -0.00008 -0.00008 1.86774 A37 1.89202 0.00000 0.00000 0.00003 0.00003 1.89205 A38 1.92154 0.00000 0.00000 -0.00004 -0.00004 1.92150 A39 1.75511 0.00000 0.00000 -0.00001 -0.00001 1.75509 A40 1.91672 -0.00001 0.00000 -0.00007 -0.00007 1.91665 D1 -1.07892 0.00001 0.00000 -0.00030 -0.00030 -1.07922 D2 1.12555 0.00000 0.00000 -0.00028 -0.00028 1.12527 D3 -3.06675 -0.00001 0.00000 -0.00037 -0.00037 -3.06712 D4 1.01508 0.00001 0.00000 -0.00028 -0.00028 1.01480 D5 -3.06364 0.00000 0.00000 -0.00026 -0.00026 -3.06389 D6 -0.97275 -0.00001 0.00000 -0.00035 -0.00035 -0.97310 D7 3.11393 0.00001 0.00000 -0.00027 -0.00027 3.11365 D8 -0.96479 0.00000 0.00000 -0.00025 -0.00025 -0.96504 D9 1.12610 0.00000 0.00000 -0.00035 -0.00035 1.12575 D10 1.27431 0.00000 0.00000 -0.00045 -0.00045 1.27386 D11 -0.76297 0.00000 0.00000 -0.00051 -0.00051 -0.76348 D12 -2.85982 0.00000 0.00000 -0.00061 -0.00061 -2.86043 D13 -0.90657 -0.00001 0.00000 -0.00051 -0.00051 -0.90708 D14 -2.94386 -0.00001 0.00000 -0.00057 -0.00057 -2.94442 D15 1.24248 -0.00001 0.00000 -0.00067 -0.00067 1.24181 D16 -3.04369 0.00000 0.00000 -0.00041 -0.00041 -3.04409 D17 1.20221 0.00000 0.00000 -0.00046 -0.00046 1.20175 D18 -0.89463 -0.00001 0.00000 -0.00056 -0.00056 -0.89520 D19 2.96633 0.00000 0.00000 -0.00050 -0.00050 2.96583 D20 -1.18714 0.00000 0.00000 -0.00045 -0.00045 -1.18759 D21 0.89735 0.00000 0.00000 -0.00036 -0.00036 0.89699 D22 -1.14115 0.00000 0.00000 -0.00044 -0.00044 -1.14159 D23 0.98857 0.00000 0.00000 -0.00040 -0.00040 0.98817 D24 3.07306 0.00000 0.00000 -0.00030 -0.00030 3.07276 D25 0.94847 0.00000 0.00000 -0.00047 -0.00047 0.94800 D26 3.07819 0.00000 0.00000 -0.00042 -0.00042 3.07777 D27 -1.12051 0.00000 0.00000 -0.00032 -0.00032 -1.12083 D28 -3.07873 0.00001 0.00000 -0.00009 -0.00009 -3.07883 D29 1.16815 0.00001 0.00000 -0.00015 -0.00015 1.16799 D30 -0.99161 0.00002 0.00000 -0.00010 -0.00010 -0.99171 D31 0.42502 0.00000 0.00000 0.00114 0.00114 0.42615 D32 2.43069 0.00001 0.00000 0.00137 0.00137 2.43205 D33 -1.55621 0.00001 0.00000 0.00148 0.00148 -1.55473 D34 2.57641 -0.00001 0.00000 0.00097 0.00097 2.57738 D35 -1.70110 0.00000 0.00000 0.00120 0.00120 -1.69990 D36 0.59518 0.00000 0.00000 0.00132 0.00132 0.59650 D37 -1.65877 0.00000 0.00000 0.00103 0.00103 -1.65774 D38 0.34690 0.00000 0.00000 0.00126 0.00126 0.34816 D39 2.64319 0.00001 0.00000 0.00137 0.00137 2.64456 D40 -0.43727 0.00000 0.00000 -0.00260 -0.00260 -0.43988 D41 -2.56043 0.00000 0.00000 -0.00271 -0.00271 -2.56314 D42 1.65939 -0.00001 0.00000 -0.00282 -0.00282 1.65657 D43 1.10393 0.00000 0.00000 0.00042 0.00042 1.10435 D44 -3.09165 0.00000 0.00000 0.00039 0.00039 -3.09126 D45 -0.99010 0.00000 0.00000 0.00040 0.00040 -0.98970 D46 3.00931 0.00000 0.00000 0.00038 0.00038 3.00969 D47 -1.18627 0.00000 0.00000 0.00035 0.00035 -1.18592 D48 0.91527 0.00000 0.00000 0.00036 0.00036 0.91564 D49 -1.23921 0.00000 0.00000 0.00036 0.00036 -1.23886 D50 0.84839 0.00000 0.00000 0.00033 0.00033 0.84872 D51 2.94994 0.00000 0.00000 0.00034 0.00034 2.95028 D52 0.69287 0.00000 0.00000 0.00066 0.00066 0.69353 D53 -1.19368 0.00000 0.00000 0.00105 0.00106 -1.19262 D54 3.04567 0.00000 0.00000 0.00080 0.00080 3.04646 D55 0.68986 0.00000 0.00000 0.00208 0.00208 0.69194 D56 -0.91663 0.00001 0.00000 -0.00005 -0.00005 -0.91669 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003099 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-4.519651D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308291 -1.099536 -0.437120 2 1 0 -2.425116 -1.234494 -1.512267 3 1 0 -2.119710 -2.071518 0.017028 4 1 0 -3.238790 -0.701872 -0.034281 5 6 0 -1.159920 -0.146020 -0.155816 6 6 0 0.167807 -0.730454 -0.693032 7 1 0 0.182175 -0.671230 -1.784968 8 1 0 0.191545 -1.784397 -0.417811 9 6 0 1.407497 -0.056591 -0.133090 10 1 0 0.887436 0.388885 0.971073 11 6 0 2.562121 -0.949739 0.223094 12 1 0 2.944327 -1.451401 -0.670497 13 1 0 3.370665 -0.366390 0.659377 14 1 0 2.247232 -1.707347 0.938409 15 6 0 -1.466149 1.247289 -0.694257 16 1 0 -0.737328 1.978722 -0.348710 17 1 0 -1.483727 1.234824 -1.784535 18 1 0 -2.441541 1.576564 -0.338281 19 8 0 -1.048344 -0.136283 1.272784 20 8 0 -0.075922 0.768821 1.668332 21 8 0 1.866601 1.042238 -0.842232 22 1 0 1.123908 1.568316 -1.143015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.089295 1.769922 0.000000 4 H 1.089148 1.769235 1.769436 0.000000 5 C 1.518908 2.150688 2.158382 2.155329 0.000000 6 C 2.516501 2.765584 2.745063 3.469823 1.546940 7 H 2.864011 2.681343 3.241399 3.843025 2.175132 8 H 2.592024 2.889143 2.369266 3.617479 2.139948 9 C 3.871337 4.240107 4.064930 4.691922 2.569074 10 H 3.796192 4.446947 4.000839 4.384772 2.397429 11 C 4.917239 5.288204 4.818754 5.811905 3.826633 12 H 5.269561 5.439352 5.147981 6.260790 4.337483 13 H 5.830124 6.249858 5.784832 6.654216 4.608611 14 H 4.797323 5.297192 4.477918 5.661585 3.904325 15 C 2.506573 2.783524 3.456522 2.716073 1.524797 16 H 3.457082 3.811463 4.295252 3.679913 2.174930 17 H 2.818629 2.656666 3.818638 3.145540 2.159701 18 H 2.681238 3.046401 3.679446 2.432959 2.154795 19 O 2.332187 3.295160 2.543597 2.612731 1.432984 20 O 3.592653 4.432628 3.869289 3.881438 2.310736 21 O 4.709674 4.904211 5.130738 5.455246 3.323093 22 H 4.404057 4.537364 5.011502 5.041446 3.021487 6 7 8 9 10 6 C 0.000000 7 H 1.093635 0.000000 8 H 1.089545 1.763051 0.000000 9 C 1.518044 2.146601 2.131882 0.000000 10 H 2.130735 3.035951 2.671408 1.299265 0.000000 11 C 2.572958 3.126343 2.593654 1.502577 2.270674 12 H 2.868682 3.078993 2.784339 2.143863 3.211263 13 H 3.495690 4.029170 3.643882 2.139628 2.614196 14 H 2.817788 3.571384 2.463964 2.139687 2.498860 15 C 2.565400 2.754512 3.466337 3.205128 3.008245 16 H 2.877058 3.151281 3.876680 2.964670 2.628548 17 H 2.789491 2.531457 3.713512 3.571302 3.732480 18 H 3.500982 3.745580 4.270308 4.186214 3.769228 19 O 2.386733 3.339190 2.666780 2.830899 2.028318 20 O 2.807716 3.750418 3.307938 2.475269 1.248430 21 O 2.459796 2.581088 3.312976 1.386032 2.161877 22 H 2.530012 2.512873 3.554703 1.934088 2.432355 11 12 13 14 15 11 C 0.000000 12 H 1.093733 0.000000 13 H 1.088293 1.768495 0.000000 14 H 1.088485 1.772012 1.771475 0.000000 15 C 4.679254 5.170666 5.275514 5.018433 0.000000 16 H 4.448507 5.042210 4.836465 4.914405 1.088842 17 H 5.017148 5.297599 5.665837 5.476391 1.090492 18 H 5.633292 6.187610 6.209036 5.865032 1.089280 19 O 3.846949 4.631123 4.467309 3.666179 2.440918 20 O 3.464308 4.418304 3.766385 3.472930 2.782712 21 O 2.363608 2.721989 2.549759 3.297845 3.342329 22 H 3.205513 3.557512 3.469815 4.040316 2.648176 16 17 18 19 20 16 H 0.000000 17 H 1.781037 0.000000 18 H 1.751051 1.768006 0.000000 19 O 2.683136 3.378860 2.733199 0.000000 20 O 2.443312 3.757840 3.205479 1.386101 0.000000 21 O 2.810874 3.485645 4.370304 3.789341 3.186076 22 H 2.064838 2.706017 3.655146 3.668845 3.159503 21 22 21 O 0.000000 22 H 0.958551 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 6 0 -2.306496 -1.018108 -0.585311 2 1 0 -2.420605 -1.007758 -1.669135 3 1 0 -2.123035 -2.042828 -0.264604 4 1 0 -3.236661 -0.673883 -0.135259 5 6 0 -1.155304 -0.115572 -0.176327 6 6 0 0.171767 -0.628623 -0.783520 7 1 0 0.189650 -0.424145 -1.857720 8 1 0 0.190609 -1.709974 -0.651489 9 6 0 1.412358 -0.040834 -0.135526 10 1 0 0.890700 0.255366 1.016962 11 6 0 2.562449 -0.978427 0.101009 12 1 0 2.945403 -1.357852 -0.850639 13 1 0 3.371922 -0.462000 0.613297 14 1 0 2.242487 -1.823450 0.707936 15 6 0 -1.454531 1.338452 -0.524582 16 1 0 -0.723936 2.014091 -0.082632 17 1 0 -1.468876 1.471798 -1.606795 18 1 0 -2.429712 1.621351 -0.130220 19 8 0 -1.047991 -0.297207 1.241042 20 8 0 -0.073278 0.542837 1.756343 21 8 0 1.877832 1.140916 -0.690400 22 1 0 1.138085 1.705590 -0.920046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3758174 1.1404056 1.1244324 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 519.3091443682 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 = 519.2940387805 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts04.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001630 0.000003 -0.000031 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.014419192 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 6 -0.000000250 -0.000000089 0.000000929 2 1 0.000000614 -0.000001141 -0.000000336 3 1 0.000000414 -0.000000799 0.000000424 4 1 -0.000000011 -0.000000926 -0.000000739 5 6 -0.000000784 -0.000000982 0.000000528 6 6 0.000000239 0.000004006 -0.000003630 7 1 0.000000322 -0.000001493 0.000000074 8 1 0.000000703 0.000000763 0.000003197 9 6 -0.000003485 0.000002917 0.000004182 10 1 0.000006289 0.000002666 -0.000009596 11 6 -0.000000744 0.000001955 0.000003170 12 1 -0.000000158 0.000001600 0.000000064 13 1 0.000000132 0.000000862 0.000000790 14 1 0.000000406 0.000001070 0.000000273 15 6 -0.000003242 0.000001295 0.000000562 16 1 -0.000004185 -0.000000085 0.000006541 17 1 0.000000231 -0.000000844 -0.000001325 18 1 -0.000001122 -0.000001589 -0.000002172 19 8 0.000003095 0.000002297 -0.000000706 20 8 -0.000003986 -0.000006894 -0.000002866 21 8 -0.000001513 -0.000000688 0.000002709 22 1 0.000007035 -0.000003902 -0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009596 RMS 0.000002743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008964 RMS 0.000002837 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06807 0.00044 0.00193 0.00215 0.00311 Eigenvalues --- 0.00384 0.00522 0.01677 0.02413 0.03156 Eigenvalues --- 0.03517 0.03580 0.04001 0.04365 0.04377 Eigenvalues --- 0.04398 0.04487 0.04549 0.04625 0.05195 Eigenvalues --- 0.06119 0.06839 0.07509 0.08695 0.09195 Eigenvalues --- 0.11471 0.11894 0.12148 0.12315 0.12630 Eigenvalues --- 0.13464 0.14095 0.14219 0.14791 0.14835 Eigenvalues --- 0.15684 0.16132 0.17706 0.18178 0.21584 Eigenvalues --- 0.22730 0.23826 0.24888 0.27450 0.28456 Eigenvalues --- 0.29151 0.31415 0.32005 0.32054 0.32908 Eigenvalues --- 0.33028 0.33099 0.33213 0.33327 0.33428 Eigenvalues --- 0.33756 0.33798 0.33856 0.38114 0.50034 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 D52 1 -0.72111 0.63773 0.12124 0.08130 -0.07430 A19 D32 R13 D45 D38 1 -0.07199 -0.05766 -0.05323 0.05167 -0.04889 RFO step: Lambda0=6.993752383D-10 Lambda=-2.62771486D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029452 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R3 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R4 2.87032 0.00000 0.00000 0.00000 0.00000 2.87032 R5 2.92329 0.00000 0.00000 0.00002 0.00002 2.92331 R6 2.88145 0.00000 0.00000 0.00001 0.00001 2.88146 R7 2.70795 0.00000 0.00000 0.00000 0.00000 2.70795 R8 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 R9 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R10 2.86869 0.00000 0.00000 -0.00001 -0.00001 2.86868 R11 2.45526 -0.00001 0.00000 -0.00002 -0.00002 2.45524 R12 2.83946 0.00000 0.00000 0.00000 0.00000 2.83946 R13 2.61922 0.00000 0.00000 -0.00003 -0.00003 2.61919 R14 2.35919 0.00000 0.00000 -0.00006 -0.00006 2.35913 R15 2.06685 0.00000 0.00000 0.00000 0.00000 2.06686 R16 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R17 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R18 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R19 2.06073 0.00000 0.00000 0.00001 0.00001 2.06074 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.61935 0.00000 0.00000 -0.00001 -0.00001 2.61934 R22 1.81140 -0.00001 0.00000 -0.00002 -0.00002 1.81138 A1 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A2 1.89495 0.00000 0.00000 0.00000 0.00000 1.89494 A3 1.91929 0.00000 0.00000 0.00000 0.00000 1.91928 A4 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A5 1.93056 0.00000 0.00000 0.00002 0.00002 1.93058 A6 1.92646 0.00000 0.00000 -0.00001 -0.00001 1.92645 A7 1.92562 0.00000 0.00000 -0.00002 -0.00002 1.92560 A8 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A9 1.82117 0.00000 0.00000 0.00000 0.00000 1.82117 A10 1.97682 0.00001 0.00000 0.00005 0.00005 1.97688 A11 1.85663 0.00000 0.00000 -0.00003 -0.00003 1.85659 A12 1.94064 0.00000 0.00000 -0.00002 -0.00002 1.94062 A13 1.91511 0.00000 0.00000 0.00004 0.00004 1.91516 A14 1.87175 0.00000 0.00000 -0.00007 -0.00007 1.87168 A15 1.98790 0.00000 0.00000 0.00004 0.00004 1.98793 A16 1.88001 0.00000 0.00000 0.00000 0.00000 1.88001 A17 1.91083 0.00000 0.00000 0.00005 0.00005 1.91088 A18 1.89487 0.00000 0.00000 -0.00007 -0.00007 1.89480 A19 1.71004 0.00000 0.00000 -0.00004 -0.00004 1.71000 A20 2.03880 0.00000 0.00000 0.00001 0.00001 2.03881 A21 2.01939 0.00000 0.00000 0.00004 0.00004 2.01944 A22 1.88592 0.00000 0.00000 -0.00008 -0.00008 1.88584 A23 1.87085 0.00000 0.00000 0.00007 0.00007 1.87092 A24 1.91558 -0.00001 0.00000 -0.00001 -0.00001 1.91557 A25 2.66347 0.00000 0.00000 0.00005 0.00005 2.66351 A26 1.92569 0.00000 0.00000 -0.00001 -0.00001 1.92568 A27 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A28 1.92538 0.00000 0.00000 0.00001 0.00001 1.92539 A29 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A30 1.89522 0.00000 0.00000 0.00001 0.00001 1.89523 A31 1.90134 0.00000 0.00000 0.00000 0.00000 1.90134 A32 1.94694 0.00000 0.00000 -0.00009 -0.00009 1.94685 A33 1.92394 0.00000 0.00000 0.00004 0.00004 1.92397 A34 1.91841 0.00000 0.00000 0.00002 0.00002 1.91842 A35 1.91321 0.00000 0.00000 0.00004 0.00004 1.91325 A36 1.86774 0.00000 0.00000 0.00003 0.00003 1.86777 A37 1.89205 0.00000 0.00000 -0.00004 -0.00004 1.89201 A38 1.92150 0.00000 0.00000 0.00001 0.00001 1.92150 A39 1.75509 0.00000 0.00000 0.00003 0.00003 1.75512 A40 1.91665 0.00001 0.00000 0.00004 0.00004 1.91670 D1 -1.07922 0.00000 0.00000 -0.00022 -0.00022 -1.07944 D2 1.12527 0.00000 0.00000 -0.00016 -0.00016 1.12511 D3 -3.06712 0.00000 0.00000 -0.00018 -0.00018 -3.06730 D4 1.01480 0.00000 0.00000 -0.00021 -0.00021 1.01459 D5 -3.06389 0.00000 0.00000 -0.00015 -0.00015 -3.06404 D6 -0.97310 0.00000 0.00000 -0.00017 -0.00017 -0.97327 D7 3.11365 0.00000 0.00000 -0.00021 -0.00021 3.11344 D8 -0.96504 0.00000 0.00000 -0.00015 -0.00015 -0.96519 D9 1.12575 0.00000 0.00000 -0.00016 -0.00016 1.12559 D10 1.27386 0.00000 0.00000 -0.00011 -0.00011 1.27375 D11 -0.76348 0.00000 0.00000 -0.00010 -0.00010 -0.76357 D12 -2.86043 0.00000 0.00000 0.00001 0.00001 -2.86042 D13 -0.90708 0.00000 0.00000 -0.00015 -0.00015 -0.90724 D14 -2.94442 0.00000 0.00000 -0.00014 -0.00014 -2.94456 D15 1.24181 0.00000 0.00000 -0.00003 -0.00003 1.24178 D16 -3.04409 0.00000 0.00000 -0.00014 -0.00014 -3.04423 D17 1.20175 0.00000 0.00000 -0.00012 -0.00012 1.20163 D18 -0.89520 0.00000 0.00000 -0.00001 -0.00001 -0.89521 D19 2.96583 0.00000 0.00000 -0.00091 -0.00091 2.96492 D20 -1.18759 0.00000 0.00000 -0.00088 -0.00088 -1.18848 D21 0.89699 0.00000 0.00000 -0.00090 -0.00090 0.89610 D22 -1.14159 0.00000 0.00000 -0.00088 -0.00088 -1.14247 D23 0.98817 0.00000 0.00000 -0.00086 -0.00086 0.98731 D24 3.07276 0.00000 0.00000 -0.00087 -0.00087 3.07189 D25 0.94800 0.00000 0.00000 -0.00090 -0.00090 0.94710 D26 3.07777 0.00000 0.00000 -0.00088 -0.00088 3.07689 D27 -1.12083 0.00000 0.00000 -0.00089 -0.00089 -1.12173 D28 -3.07883 0.00000 0.00000 -0.00009 -0.00009 -3.07892 D29 1.16799 0.00000 0.00000 -0.00005 -0.00005 1.16794 D30 -0.99171 -0.00001 0.00000 -0.00008 -0.00008 -0.99179 D31 0.42615 0.00000 0.00000 0.00001 0.00001 0.42617 D32 2.43205 0.00000 0.00000 -0.00010 -0.00010 2.43195 D33 -1.55473 -0.00001 0.00000 -0.00006 -0.00006 -1.55479 D34 2.57738 0.00000 0.00000 0.00014 0.00014 2.57752 D35 -1.69990 0.00000 0.00000 0.00002 0.00002 -1.69989 D36 0.59650 0.00000 0.00000 0.00006 0.00006 0.59656 D37 -1.65774 0.00000 0.00000 0.00013 0.00013 -1.65761 D38 0.34816 0.00000 0.00000 0.00001 0.00001 0.34817 D39 2.64456 0.00000 0.00000 0.00006 0.00006 2.64462 D40 -0.43988 0.00000 0.00000 0.00005 0.00005 -0.43983 D41 -2.56314 0.00000 0.00000 0.00008 0.00008 -2.56306 D42 1.65657 0.00001 0.00000 0.00010 0.00010 1.65667 D43 1.10435 0.00000 0.00000 0.00015 0.00015 1.10450 D44 -3.09126 0.00000 0.00000 0.00014 0.00014 -3.09112 D45 -0.98970 0.00000 0.00000 0.00014 0.00014 -0.98956 D46 3.00969 0.00000 0.00000 0.00005 0.00005 3.00974 D47 -1.18592 0.00000 0.00000 0.00004 0.00004 -1.18588 D48 0.91564 0.00000 0.00000 0.00005 0.00005 0.91568 D49 -1.23886 0.00000 0.00000 0.00008 0.00008 -1.23878 D50 0.84872 0.00000 0.00000 0.00007 0.00007 0.84879 D51 2.95028 0.00000 0.00000 0.00007 0.00007 2.95035 D52 0.69353 0.00000 0.00000 -0.00029 -0.00029 0.69324 D53 -1.19262 0.00000 0.00000 -0.00030 -0.00030 -1.19293 D54 3.04646 0.00000 0.00000 -0.00023 -0.00023 3.04623 D55 0.69194 0.00000 0.00000 -0.00008 -0.00008 0.69187 D56 -0.91669 -0.00001 0.00000 0.00005 0.00005 -0.91664 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.278889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5189 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5469 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5248 -DE/DX = 0.0 ! ! R7 R(5,19) 1.433 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,9) 1.518 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2993 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5026 -DE/DX = 0.0 ! ! R13 R(9,21) 1.386 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2484 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0937 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0885 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0905 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3861 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9586 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6238 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5726 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6323 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6129 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3782 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.33 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.8787 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.3455 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2637 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.3768 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.1906 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.7279 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2434 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.8981 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7165 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4824 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5681 -DE/DX = 0.0 ! ! A19 A(6,9,10) 97.9779 -DE/DX = 0.0 ! ! A20 A(6,9,11) 116.8145 -DE/DX = 0.0 ! ! A21 A(6,9,21) 115.7026 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0552 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.1917 -DE/DX = 0.0 ! ! A24 A(11,9,21) 109.7546 -DE/DX = 0.0 ! ! A25 A(9,10,20) 152.6054 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.3342 -DE/DX = 0.0 ! ! A27 A(9,11,13) 110.3231 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.3164 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2861 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.588 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.939 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.5513 -DE/DX = 0.0 ! ! A33 A(5,15,17) 110.2335 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.9168 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.6187 -DE/DX = 0.0 ! ! A36 A(16,15,18) 107.0136 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.4065 -DE/DX = 0.0 ! ! A38 A(5,19,20) 110.0937 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.5593 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.8162 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.8347 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.4734 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -175.7331 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.1437 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.5482 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.7546 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.3992 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.2927 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 64.5008 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 72.9869 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -43.744 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -163.8905 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -51.9721 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -168.703 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 71.1506 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -174.4138 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 68.8553 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -51.2911 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 169.9294 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.044 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 51.394 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -65.4083 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.6182 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.0562 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.3164 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 176.343 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.219 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -176.4039 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 66.921 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -56.8207 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 24.4167 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 139.3464 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -89.0795 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 147.6731 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -97.3972 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 34.1769 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -94.9816 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 19.9482 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 151.5223 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) -25.2032 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -146.8573 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 94.9147 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 63.2746 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -177.1162 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -56.7058 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 172.4425 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -67.9483 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 52.4621 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -70.9813 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 48.628 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 169.0384 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) 39.7361 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) -68.3323 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) 174.5495 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 39.6454 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) -52.5223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308291 -1.099536 -0.437120 2 1 0 -2.425116 -1.234494 -1.512267 3 1 0 -2.119710 -2.071518 0.017028 4 1 0 -3.238790 -0.701872 -0.034281 5 6 0 -1.159920 -0.146020 -0.155816 6 6 0 0.167807 -0.730454 -0.693032 7 1 0 0.182175 -0.671230 -1.784968 8 1 0 0.191545 -1.784397 -0.417811 9 6 0 1.407497 -0.056591 -0.133090 10 1 0 0.887436 0.388885 0.971073 11 6 0 2.562121 -0.949739 0.223094 12 1 0 2.944327 -1.451401 -0.670497 13 1 0 3.370665 -0.366390 0.659377 14 1 0 2.247232 -1.707347 0.938409 15 6 0 -1.466149 1.247289 -0.694257 16 1 0 -0.737328 1.978722 -0.348710 17 1 0 -1.483727 1.234824 -1.784535 18 1 0 -2.441541 1.576564 -0.338281 19 8 0 -1.048344 -0.136283 1.272784 20 8 0 -0.075922 0.768821 1.668332 21 8 0 1.866601 1.042238 -0.842232 22 1 0 1.123908 1.568316 -1.143015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.089295 1.769922 0.000000 4 H 1.089148 1.769235 1.769436 0.000000 5 C 1.518908 2.150688 2.158382 2.155329 0.000000 6 C 2.516501 2.765584 2.745063 3.469823 1.546940 7 H 2.864011 2.681343 3.241399 3.843025 2.175132 8 H 2.592024 2.889143 2.369266 3.617479 2.139948 9 C 3.871337 4.240107 4.064930 4.691922 2.569074 10 H 3.796192 4.446947 4.000839 4.384772 2.397429 11 C 4.917239 5.288204 4.818754 5.811905 3.826633 12 H 5.269561 5.439352 5.147981 6.260790 4.337483 13 H 5.830124 6.249858 5.784832 6.654216 4.608611 14 H 4.797323 5.297192 4.477918 5.661585 3.904325 15 C 2.506573 2.783524 3.456522 2.716073 1.524797 16 H 3.457082 3.811463 4.295252 3.679913 2.174930 17 H 2.818629 2.656666 3.818638 3.145540 2.159701 18 H 2.681238 3.046401 3.679446 2.432959 2.154795 19 O 2.332187 3.295160 2.543597 2.612731 1.432984 20 O 3.592653 4.432628 3.869289 3.881438 2.310736 21 O 4.709674 4.904211 5.130738 5.455246 3.323093 22 H 4.404057 4.537364 5.011502 5.041446 3.021487 6 7 8 9 10 6 C 0.000000 7 H 1.093635 0.000000 8 H 1.089545 1.763051 0.000000 9 C 1.518044 2.146601 2.131882 0.000000 10 H 2.130735 3.035951 2.671408 1.299265 0.000000 11 C 2.572958 3.126343 2.593654 1.502577 2.270674 12 H 2.868682 3.078993 2.784339 2.143863 3.211263 13 H 3.495690 4.029170 3.643882 2.139628 2.614196 14 H 2.817788 3.571384 2.463964 2.139687 2.498860 15 C 2.565400 2.754512 3.466337 3.205128 3.008245 16 H 2.877058 3.151281 3.876680 2.964670 2.628548 17 H 2.789491 2.531457 3.713512 3.571302 3.732480 18 H 3.500982 3.745580 4.270308 4.186214 3.769228 19 O 2.386733 3.339190 2.666780 2.830899 2.028318 20 O 2.807716 3.750418 3.307938 2.475269 1.248430 21 O 2.459796 2.581088 3.312976 1.386032 2.161877 22 H 2.530012 2.512873 3.554703 1.934088 2.432355 11 12 13 14 15 11 C 0.000000 12 H 1.093733 0.000000 13 H 1.088293 1.768495 0.000000 14 H 1.088485 1.772012 1.771475 0.000000 15 C 4.679254 5.170666 5.275514 5.018433 0.000000 16 H 4.448507 5.042210 4.836465 4.914405 1.088842 17 H 5.017148 5.297599 5.665837 5.476391 1.090492 18 H 5.633292 6.187610 6.209036 5.865032 1.089280 19 O 3.846949 4.631123 4.467309 3.666179 2.440918 20 O 3.464308 4.418304 3.766385 3.472930 2.782712 21 O 2.363608 2.721989 2.549759 3.297845 3.342329 22 H 3.205513 3.557512 3.469815 4.040316 2.648176 16 17 18 19 20 16 H 0.000000 17 H 1.781037 0.000000 18 H 1.751051 1.768006 0.000000 19 O 2.683136 3.378860 2.733199 0.000000 20 O 2.443312 3.757840 3.205479 1.386101 0.000000 21 O 2.810874 3.485645 4.370304 3.789341 3.186076 22 H 2.064838 2.706017 3.655146 3.668845 3.159503 21 22 21 O 0.000000 22 H 0.958551 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 6 0 -2.306496 -1.018108 -0.585311 2 1 0 -2.420605 -1.007758 -1.669135 3 1 0 -2.123035 -2.042828 -0.264604 4 1 0 -3.236661 -0.673883 -0.135259 5 6 0 -1.155304 -0.115572 -0.176327 6 6 0 0.171767 -0.628623 -0.783520 7 1 0 0.189650 -0.424145 -1.857720 8 1 0 0.190609 -1.709974 -0.651489 9 6 0 1.412358 -0.040834 -0.135526 10 1 0 0.890700 0.255366 1.016962 11 6 0 2.562449 -0.978427 0.101009 12 1 0 2.945403 -1.357852 -0.850639 13 1 0 3.371922 -0.462000 0.613297 14 1 0 2.242487 -1.823450 0.707936 15 6 0 -1.454531 1.338452 -0.524582 16 1 0 -0.723936 2.014091 -0.082632 17 1 0 -1.468876 1.471798 -1.606795 18 1 0 -2.429712 1.621351 -0.130220 19 8 0 -1.047991 -0.297207 1.241042 20 8 0 -0.073278 0.542837 1.756343 21 8 0 1.877832 1.140916 -0.690400 22 1 0 1.138085 1.705590 -0.920046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3758174 1.1404056 1.1244324 ********************************************************************** 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 -- -19.31376 -19.29701 -19.28397 -10.36239 -10.36202 Alpha occ. eigenvalues -- -10.30181 -10.28812 -10.28719 -10.28651 -1.23850 Alpha occ. eigenvalues -- -1.16533 -0.99338 -0.91097 -0.86718 -0.80891 Alpha occ. eigenvalues -- -0.80528 -0.70843 -0.68411 -0.64117 -0.58780 Alpha occ. eigenvalues -- -0.58453 -0.55701 -0.54501 -0.52592 -0.51950 Alpha occ. eigenvalues -- -0.50180 -0.48849 -0.48320 -0.47417 -0.47270 Alpha occ. eigenvalues -- -0.46754 -0.45226 -0.43387 -0.42067 -0.39096 Alpha occ. eigenvalues -- -0.34140 -0.28885 Alpha virt. eigenvalues -- 0.02566 0.03384 0.03584 0.04078 0.05102 Alpha virt. eigenvalues -- 0.05344 0.05486 0.05947 0.06404 0.07444 Alpha virt. eigenvalues -- 0.07959 0.08258 0.08750 0.09777 0.10623 Alpha virt. eigenvalues -- 0.10809 0.11275 0.11506 0.11921 0.12562 Alpha virt. eigenvalues -- 0.13028 0.13236 0.13640 0.14078 0.14394 Alpha virt. eigenvalues -- 0.14643 0.14878 0.15320 0.15725 0.16066 Alpha virt. eigenvalues -- 0.16882 0.17144 0.17347 0.17941 0.18919 Alpha virt. eigenvalues -- 0.19772 0.19953 0.20693 0.21497 0.21705 Alpha virt. eigenvalues -- 0.22242 0.22520 0.23159 0.24066 0.24307 Alpha virt. eigenvalues -- 0.24807 0.25042 0.25385 0.25988 0.26231 Alpha virt. eigenvalues -- 0.26666 0.27060 0.27323 0.28419 0.29039 Alpha virt. eigenvalues -- 0.29335 0.29752 0.29837 0.30781 0.31245 Alpha virt. eigenvalues -- 0.31744 0.32397 0.32755 0.33255 0.33428 Alpha virt. eigenvalues -- 0.34136 0.34672 0.34863 0.35669 0.36325 Alpha virt. eigenvalues -- 0.36875 0.37086 0.37486 0.37531 0.38182 Alpha virt. eigenvalues -- 0.38470 0.38815 0.39153 0.39394 0.40234 Alpha virt. eigenvalues -- 0.40628 0.40884 0.41329 0.41798 0.42276 Alpha virt. eigenvalues -- 0.42601 0.42970 0.43162 0.43768 0.44064 Alpha virt. eigenvalues -- 0.44516 0.44922 0.45282 0.45844 0.46199 Alpha virt. eigenvalues -- 0.46719 0.47609 0.48003 0.48515 0.49197 Alpha virt. eigenvalues -- 0.49844 0.50016 0.50642 0.51340 0.51436 Alpha virt. eigenvalues -- 0.51606 0.52537 0.52698 0.53097 0.53504 Alpha virt. eigenvalues -- 0.54183 0.54517 0.55115 0.55894 0.56315 Alpha virt. eigenvalues -- 0.56598 0.57659 0.58098 0.58535 0.59089 Alpha virt. eigenvalues -- 0.59365 0.60165 0.61082 0.61915 0.62043 Alpha virt. eigenvalues -- 0.62634 0.62833 0.63716 0.63924 0.64079 Alpha virt. eigenvalues -- 0.64970 0.65469 0.65650 0.67019 0.67556 Alpha virt. eigenvalues -- 0.68566 0.69822 0.70790 0.71009 0.71305 Alpha virt. eigenvalues -- 0.71978 0.73357 0.73909 0.74282 0.75068 Alpha virt. eigenvalues -- 0.75466 0.75757 0.77255 0.77622 0.78170 Alpha virt. eigenvalues -- 0.79022 0.79833 0.80324 0.81076 0.81424 Alpha virt. eigenvalues -- 0.82374 0.82656 0.82978 0.83415 0.84083 Alpha virt. eigenvalues -- 0.85032 0.85220 0.85844 0.86610 0.87550 Alpha virt. eigenvalues -- 0.87994 0.88650 0.89072 0.89367 0.90261 Alpha virt. eigenvalues -- 0.91109 0.91297 0.91904 0.92261 0.93139 Alpha virt. eigenvalues -- 0.93737 0.94413 0.94711 0.95224 0.96000 Alpha virt. eigenvalues -- 0.96319 0.96668 0.98258 0.98603 0.99233 Alpha virt. eigenvalues -- 0.99591 0.99728 1.00887 1.01459 1.02230 Alpha virt. eigenvalues -- 1.02360 1.03692 1.04068 1.04323 1.05523 Alpha virt. eigenvalues -- 1.06068 1.06433 1.07142 1.08202 1.08512 Alpha virt. eigenvalues -- 1.08779 1.09528 1.09630 1.10613 1.11499 Alpha virt. eigenvalues -- 1.12396 1.13288 1.13641 1.14094 1.14477 Alpha virt. eigenvalues -- 1.14851 1.15442 1.17168 1.17901 1.18514 Alpha virt. eigenvalues -- 1.19526 1.20125 1.20461 1.20593 1.21551 Alpha virt. eigenvalues -- 1.22315 1.23244 1.24133 1.24964 1.25326 Alpha virt. eigenvalues -- 1.25902 1.26290 1.26992 1.28209 1.28450 Alpha virt. eigenvalues -- 1.29677 1.30182 1.30486 1.31209 1.32875 Alpha virt. eigenvalues -- 1.33404 1.34169 1.34737 1.35413 1.36301 Alpha virt. eigenvalues -- 1.36503 1.37310 1.38585 1.39456 1.39866 Alpha virt. eigenvalues -- 1.40605 1.40952 1.41683 1.42855 1.43575 Alpha virt. eigenvalues -- 1.44832 1.44966 1.45928 1.46372 1.47816 Alpha virt. eigenvalues -- 1.48607 1.48911 1.49311 1.50804 1.51323 Alpha virt. eigenvalues -- 1.52309 1.53068 1.53900 1.54495 1.54515 Alpha virt. eigenvalues -- 1.56158 1.56295 1.57132 1.57674 1.58166 Alpha virt. eigenvalues -- 1.58551 1.59281 1.59654 1.60310 1.60548 Alpha virt. eigenvalues -- 1.61192 1.62392 1.62750 1.63491 1.64277 Alpha virt. eigenvalues -- 1.64470 1.65379 1.65733 1.65969 1.66353 Alpha virt. eigenvalues -- 1.67979 1.68328 1.69129 1.69499 1.70334 Alpha virt. eigenvalues -- 1.71434 1.71732 1.72244 1.73534 1.74500 Alpha virt. eigenvalues -- 1.74869 1.75567 1.76408 1.76507 1.76997 Alpha virt. eigenvalues -- 1.78267 1.78586 1.79633 1.80889 1.81460 Alpha virt. eigenvalues -- 1.81598 1.82589 1.83271 1.83789 1.84722 Alpha virt. eigenvalues -- 1.85437 1.86447 1.87386 1.88300 1.89523 Alpha virt. eigenvalues -- 1.89673 1.91067 1.91239 1.92369 1.93532 Alpha virt. eigenvalues -- 1.95370 1.95940 1.96819 1.97867 1.98175 Alpha virt. eigenvalues -- 1.99311 2.00199 2.02382 2.02411 2.02910 Alpha virt. eigenvalues -- 2.03989 2.04195 2.05061 2.06600 2.07525 Alpha virt. eigenvalues -- 2.09318 2.09469 2.09930 2.10069 2.10866 Alpha virt. eigenvalues -- 2.13017 2.13564 2.14085 2.15207 2.16542 Alpha virt. eigenvalues -- 2.17641 2.17885 2.19296 2.20208 2.22042 Alpha virt. eigenvalues -- 2.22600 2.24202 2.25293 2.25473 2.27590 Alpha virt. eigenvalues -- 2.29066 2.29423 2.29954 2.31743 2.33897 Alpha virt. eigenvalues -- 2.34412 2.35170 2.36041 2.38305 2.38935 Alpha virt. eigenvalues -- 2.41311 2.42380 2.43203 2.44443 2.45766 Alpha virt. eigenvalues -- 2.46128 2.46705 2.48166 2.50575 2.52782 Alpha virt. eigenvalues -- 2.53583 2.55438 2.57373 2.59381 2.61279 Alpha virt. eigenvalues -- 2.63552 2.64616 2.66538 2.67430 2.71342 Alpha virt. eigenvalues -- 2.72387 2.73246 2.75475 2.76924 2.79372 Alpha virt. eigenvalues -- 2.80434 2.81099 2.83497 2.85228 2.87149 Alpha virt. eigenvalues -- 2.89722 2.91043 2.93512 2.95792 2.96139 Alpha virt. eigenvalues -- 2.97969 3.00126 3.02464 3.03263 3.03857 Alpha virt. eigenvalues -- 3.05641 3.07545 3.10254 3.10836 3.15071 Alpha virt. eigenvalues -- 3.17438 3.18286 3.19189 3.22622 3.24746 Alpha virt. eigenvalues -- 3.25228 3.26175 3.28049 3.30633 3.32116 Alpha virt. eigenvalues -- 3.33993 3.34959 3.35855 3.37255 3.38944 Alpha virt. eigenvalues -- 3.39669 3.41687 3.42375 3.43646 3.44503 Alpha virt. eigenvalues -- 3.44958 3.46613 3.48564 3.49541 3.50898 Alpha virt. eigenvalues -- 3.51066 3.52763 3.53291 3.55076 3.55763 Alpha virt. eigenvalues -- 3.56713 3.57868 3.58512 3.58934 3.60091 Alpha virt. eigenvalues -- 3.60539 3.62958 3.63317 3.64264 3.65211 Alpha virt. eigenvalues -- 3.65489 3.66864 3.67287 3.68538 3.69478 Alpha virt. eigenvalues -- 3.70207 3.71471 3.71554 3.74386 3.74647 Alpha virt. eigenvalues -- 3.76172 3.77518 3.77978 3.80050 3.81031 Alpha virt. eigenvalues -- 3.81702 3.83541 3.84222 3.85105 3.87376 Alpha virt. eigenvalues -- 3.88369 3.88812 3.89678 3.91626 3.92762 Alpha virt. eigenvalues -- 3.94038 3.95225 3.96697 3.96965 3.98110 Alpha virt. eigenvalues -- 3.98884 3.99935 4.00763 4.01138 4.01978 Alpha virt. eigenvalues -- 4.03777 4.04272 4.06119 4.07432 4.07613 Alpha virt. eigenvalues -- 4.10301 4.11509 4.12842 4.13654 4.14761 Alpha virt. eigenvalues -- 4.15915 4.16673 4.18241 4.19566 4.20755 Alpha virt. eigenvalues -- 4.23124 4.23858 4.25080 4.26053 4.26734 Alpha virt. eigenvalues -- 4.28769 4.30673 4.31446 4.33171 4.34033 Alpha virt. eigenvalues -- 4.35315 4.37145 4.38074 4.40530 4.41623 Alpha virt. eigenvalues -- 4.43699 4.44276 4.46859 4.47492 4.49285 Alpha virt. eigenvalues -- 4.50395 4.51212 4.53187 4.54373 4.55343 Alpha virt. eigenvalues -- 4.56714 4.57248 4.58179 4.58849 4.61217 Alpha virt. eigenvalues -- 4.62711 4.62967 4.64500 4.65796 4.66956 Alpha virt. eigenvalues -- 4.68367 4.68575 4.70765 4.71705 4.74923 Alpha virt. eigenvalues -- 4.76178 4.78651 4.79423 4.79766 4.80375 Alpha virt. eigenvalues -- 4.81328 4.83291 4.84832 4.87231 4.89109 Alpha virt. eigenvalues -- 4.89752 4.92148 4.93027 4.94348 4.97130 Alpha virt. eigenvalues -- 4.99464 5.00621 5.01199 5.02520 5.03962 Alpha virt. eigenvalues -- 5.05249 5.06854 5.07472 5.07869 5.09223 Alpha virt. eigenvalues -- 5.09801 5.10495 5.12570 5.15803 5.16232 Alpha virt. eigenvalues -- 5.18159 5.20142 5.21487 5.21749 5.23739 Alpha virt. eigenvalues -- 5.25157 5.26954 5.27936 5.28708 5.31055 Alpha virt. eigenvalues -- 5.33216 5.33900 5.35585 5.36683 5.38245 Alpha virt. eigenvalues -- 5.39830 5.41920 5.42401 5.43854 5.46851 Alpha virt. eigenvalues -- 5.50429 5.51442 5.53365 5.53846 5.55937 Alpha virt. eigenvalues -- 5.56240 5.57356 5.58537 5.60894 5.64918 Alpha virt. eigenvalues -- 5.66877 5.70645 5.75273 5.79627 5.81674 Alpha virt. eigenvalues -- 5.83653 5.85114 5.86782 5.87815 5.90614 Alpha virt. eigenvalues -- 5.91897 5.92491 5.94716 5.97829 5.98921 Alpha virt. eigenvalues -- 6.02245 6.06201 6.07284 6.09740 6.12249 Alpha virt. eigenvalues -- 6.16567 6.27041 6.34167 6.37799 6.38891 Alpha virt. eigenvalues -- 6.44374 6.49955 6.54869 6.57155 6.58618 Alpha virt. eigenvalues -- 6.59836 6.60668 6.62009 6.66191 6.68199 Alpha virt. eigenvalues -- 6.69768 6.71767 6.75558 6.77433 6.78421 Alpha virt. eigenvalues -- 6.80743 6.86860 6.91795 7.02615 7.04354 Alpha virt. eigenvalues -- 7.06122 7.08348 7.09788 7.11609 7.15736 Alpha virt. eigenvalues -- 7.19086 7.19398 7.23150 7.28590 7.33544 Alpha virt. eigenvalues -- 7.40759 7.45871 7.47397 7.57246 7.59756 Alpha virt. eigenvalues -- 7.73379 7.81767 7.98212 8.00064 8.10491 Alpha virt. eigenvalues -- 8.33625 8.49844 14.47064 15.92721 16.51824 Alpha virt. eigenvalues -- 17.61468 17.63619 18.12890 18.60426 19.13318 Alpha virt. eigenvalues -- 19.64482 Beta occ. eigenvalues -- -19.31170 -19.28545 -19.28180 -10.36177 -10.35587 Beta occ. eigenvalues -- -10.30165 -10.28809 -10.28722 -10.28650 -1.22492 Beta occ. eigenvalues -- -1.15860 -0.97738 -0.90118 -0.86033 -0.80724 Beta occ. eigenvalues -- -0.80457 -0.69785 -0.67473 -0.63086 -0.58152 Beta occ. eigenvalues -- -0.57687 -0.55306 -0.54024 -0.51661 -0.50185 Beta occ. eigenvalues -- -0.49699 -0.48638 -0.48172 -0.47068 -0.46643 Beta occ. eigenvalues -- -0.45464 -0.44495 -0.42313 -0.41264 -0.36918 Beta occ. eigenvalues -- -0.32296 Beta virt. eigenvalues -- -0.03259 0.02789 0.03583 0.03710 0.04302 Beta virt. eigenvalues -- 0.05200 0.05460 0.05705 0.06121 0.06693 Beta virt. eigenvalues -- 0.07487 0.08129 0.08417 0.08900 0.09979 Beta virt. eigenvalues -- 0.10703 0.10916 0.11457 0.11644 0.12095 Beta virt. eigenvalues -- 0.12667 0.13098 0.13410 0.13733 0.14327 Beta virt. eigenvalues -- 0.14551 0.14792 0.15013 0.15525 0.15997 Beta virt. eigenvalues -- 0.16256 0.17032 0.17341 0.17538 0.18190 Beta virt. eigenvalues -- 0.19034 0.19985 0.20142 0.20803 0.21603 Beta virt. eigenvalues -- 0.21956 0.22388 0.22763 0.23404 0.24271 Beta virt. eigenvalues -- 0.24623 0.25017 0.25261 0.25643 0.26116 Beta virt. eigenvalues -- 0.26442 0.26847 0.27247 0.27459 0.28615 Beta virt. eigenvalues -- 0.29188 0.29455 0.29965 0.30030 0.30900 Beta virt. eigenvalues -- 0.31350 0.31966 0.32601 0.33007 0.33357 Beta virt. eigenvalues -- 0.33581 0.34340 0.34813 0.34961 0.35812 Beta virt. eigenvalues -- 0.36443 0.37009 0.37241 0.37658 0.37782 Beta virt. eigenvalues -- 0.38306 0.38624 0.38988 0.39267 0.39534 Beta virt. eigenvalues -- 0.40356 0.40828 0.41102 0.41395 0.42006 Beta virt. eigenvalues -- 0.42439 0.42730 0.43150 0.43326 0.43843 Beta virt. eigenvalues -- 0.44386 0.44688 0.45111 0.45483 0.45956 Beta virt. eigenvalues -- 0.46291 0.46799 0.47645 0.48112 0.48814 Beta virt. eigenvalues -- 0.49354 0.50061 0.50113 0.50785 0.51520 Beta virt. eigenvalues -- 0.51617 0.51754 0.52629 0.52904 0.53258 Beta virt. eigenvalues -- 0.53648 0.54384 0.54672 0.55201 0.55930 Beta virt. eigenvalues -- 0.56532 0.56655 0.57929 0.58233 0.58698 Beta virt. eigenvalues -- 0.59141 0.59464 0.60228 0.61241 0.61995 Beta virt. eigenvalues -- 0.62219 0.62678 0.62909 0.63886 0.64086 Beta virt. eigenvalues -- 0.64244 0.65130 0.65569 0.65759 0.67132 Beta virt. eigenvalues -- 0.67664 0.68658 0.69916 0.70870 0.71114 Beta virt. eigenvalues -- 0.71446 0.72078 0.73503 0.73967 0.74324 Beta virt. eigenvalues -- 0.75205 0.75566 0.75836 0.77387 0.77764 Beta virt. eigenvalues -- 0.78274 0.79112 0.79881 0.80393 0.81139 Beta virt. eigenvalues -- 0.81482 0.82464 0.82761 0.83053 0.83586 Beta virt. eigenvalues -- 0.84184 0.85107 0.85286 0.85987 0.86667 Beta virt. eigenvalues -- 0.87648 0.88059 0.88726 0.89159 0.89472 Beta virt. eigenvalues -- 0.90358 0.91197 0.91312 0.91998 0.92310 Beta virt. eigenvalues -- 0.93354 0.93834 0.94480 0.94822 0.95287 Beta virt. eigenvalues -- 0.96089 0.96393 0.96723 0.98397 0.98681 Beta virt. eigenvalues -- 0.99355 0.99620 0.99845 1.00975 1.01576 Beta virt. eigenvalues -- 1.02297 1.02586 1.03812 1.04257 1.04381 Beta virt. eigenvalues -- 1.05598 1.06149 1.06494 1.07248 1.08272 Beta virt. eigenvalues -- 1.08660 1.08924 1.09616 1.09670 1.10762 Beta virt. eigenvalues -- 1.11542 1.12446 1.13420 1.13715 1.14175 Beta virt. eigenvalues -- 1.14509 1.14894 1.15590 1.17290 1.17963 Beta virt. eigenvalues -- 1.18640 1.19614 1.20226 1.20492 1.20674 Beta virt. eigenvalues -- 1.21617 1.22410 1.23367 1.24199 1.25101 Beta virt. eigenvalues -- 1.25451 1.26038 1.26343 1.27066 1.28243 Beta virt. eigenvalues -- 1.28540 1.29811 1.30281 1.30590 1.31291 Beta virt. eigenvalues -- 1.32932 1.33516 1.34228 1.34788 1.35549 Beta virt. eigenvalues -- 1.36350 1.36613 1.37411 1.38655 1.39495 Beta virt. eigenvalues -- 1.39920 1.40672 1.41015 1.41746 1.42968 Beta virt. eigenvalues -- 1.43614 1.44899 1.45058 1.45987 1.46517 Beta virt. eigenvalues -- 1.47939 1.48727 1.49029 1.49462 1.50903 Beta virt. eigenvalues -- 1.51371 1.52430 1.53126 1.53980 1.54585 Beta virt. eigenvalues -- 1.54628 1.56203 1.56377 1.57337 1.57770 Beta virt. eigenvalues -- 1.58318 1.58643 1.59349 1.59802 1.60455 Beta virt. eigenvalues -- 1.60632 1.61282 1.62552 1.62874 1.63600 Beta virt. eigenvalues -- 1.64347 1.64619 1.65442 1.65826 1.66077 Beta virt. eigenvalues -- 1.66421 1.68060 1.68475 1.69294 1.69706 Beta virt. eigenvalues -- 1.70458 1.71615 1.71839 1.72378 1.73613 Beta virt. eigenvalues -- 1.74595 1.75069 1.75674 1.76494 1.76677 Beta virt. eigenvalues -- 1.77129 1.78378 1.78719 1.79763 1.81000 Beta virt. eigenvalues -- 1.81558 1.81728 1.82714 1.83500 1.83942 Beta virt. eigenvalues -- 1.84814 1.85650 1.86573 1.87509 1.88403 Beta virt. eigenvalues -- 1.89595 1.89795 1.91176 1.91358 1.92616 Beta virt. eigenvalues -- 1.93681 1.95524 1.96040 1.96937 1.97993 Beta virt. eigenvalues -- 1.98351 1.99496 2.00372 2.02463 2.02620 Beta virt. eigenvalues -- 2.03015 2.04111 2.04295 2.05241 2.06802 Beta virt. eigenvalues -- 2.07647 2.09436 2.09567 2.10071 2.10197 Beta virt. eigenvalues -- 2.11018 2.13128 2.13626 2.14243 2.15294 Beta virt. eigenvalues -- 2.16773 2.17800 2.18082 2.19408 2.20493 Beta virt. eigenvalues -- 2.22129 2.22768 2.24334 2.25477 2.25591 Beta virt. eigenvalues -- 2.27868 2.29253 2.29566 2.30069 2.31886 Beta virt. eigenvalues -- 2.34060 2.34741 2.35295 2.36234 2.38456 Beta virt. eigenvalues -- 2.39242 2.41572 2.42707 2.43373 2.44618 Beta virt. eigenvalues -- 2.46017 2.46264 2.46962 2.48502 2.50940 Beta virt. eigenvalues -- 2.53181 2.53908 2.55835 2.57560 2.59587 Beta virt. eigenvalues -- 2.61646 2.63904 2.64985 2.66956 2.67788 Beta virt. eigenvalues -- 2.71601 2.72675 2.73465 2.75781 2.77181 Beta virt. eigenvalues -- 2.79664 2.80721 2.81459 2.83929 2.85488 Beta virt. eigenvalues -- 2.87429 2.89950 2.91294 2.93704 2.96007 Beta virt. eigenvalues -- 2.96565 2.98458 3.00446 3.02876 3.03762 Beta virt. eigenvalues -- 3.04203 3.05989 3.07794 3.10402 3.11028 Beta virt. eigenvalues -- 3.15584 3.17874 3.18532 3.19432 3.22840 Beta virt. eigenvalues -- 3.25209 3.25438 3.26340 3.28211 3.30838 Beta virt. eigenvalues -- 3.32370 3.34318 3.35444 3.36084 3.37440 Beta virt. eigenvalues -- 3.39168 3.39964 3.41923 3.42521 3.43802 Beta virt. eigenvalues -- 3.44708 3.45381 3.46889 3.48802 3.49690 Beta virt. eigenvalues -- 3.51069 3.51128 3.52885 3.53461 3.55274 Beta virt. eigenvalues -- 3.56086 3.57067 3.58136 3.58729 3.59034 Beta virt. eigenvalues -- 3.60265 3.60781 3.63053 3.63494 3.64632 Beta virt. eigenvalues -- 3.65423 3.65748 3.67280 3.67516 3.68715 Beta virt. eigenvalues -- 3.69820 3.70378 3.71673 3.71853 3.74586 Beta virt. eigenvalues -- 3.74782 3.76365 3.77624 3.78222 3.80298 Beta virt. eigenvalues -- 3.81236 3.81862 3.83750 3.84446 3.85319 Beta virt. eigenvalues -- 3.87530 3.88583 3.88943 3.89864 3.91799 Beta virt. eigenvalues -- 3.92938 3.94235 3.95451 3.96866 3.97475 Beta virt. eigenvalues -- 3.98265 3.99135 4.00273 4.00958 4.01421 Beta virt. eigenvalues -- 4.02193 4.04156 4.04871 4.06426 4.07756 Beta virt. eigenvalues -- 4.07913 4.10543 4.11816 4.12995 4.13862 Beta virt. eigenvalues -- 4.15029 4.16173 4.17017 4.18432 4.19824 Beta virt. eigenvalues -- 4.20936 4.23534 4.24212 4.25255 4.26270 Beta virt. eigenvalues -- 4.26986 4.29111 4.30918 4.31557 4.33413 Beta virt. eigenvalues -- 4.34232 4.35438 4.37345 4.38229 4.40819 Beta virt. eigenvalues -- 4.41843 4.43941 4.44479 4.47023 4.47811 Beta virt. eigenvalues -- 4.49460 4.50708 4.51320 4.53410 4.54564 Beta virt. eigenvalues -- 4.55637 4.56855 4.57413 4.58334 4.59084 Beta virt. eigenvalues -- 4.61385 4.62843 4.63172 4.64663 4.65984 Beta virt. eigenvalues -- 4.67122 4.68545 4.68817 4.70903 4.71854 Beta virt. eigenvalues -- 4.75170 4.76328 4.79013 4.79669 4.79810 Beta virt. eigenvalues -- 4.80785 4.81504 4.83416 4.85044 4.87538 Beta virt. eigenvalues -- 4.89379 4.89942 4.92295 4.93246 4.94486 Beta virt. eigenvalues -- 4.97382 4.99632 5.00904 5.01649 5.02698 Beta virt. eigenvalues -- 5.04111 5.05308 5.07066 5.07740 5.07982 Beta virt. eigenvalues -- 5.09457 5.10038 5.10638 5.12704 5.15928 Beta virt. eigenvalues -- 5.16368 5.18447 5.20331 5.21693 5.21901 Beta virt. eigenvalues -- 5.23923 5.25419 5.27108 5.28047 5.28805 Beta virt. eigenvalues -- 5.31217 5.33429 5.34152 5.35766 5.36887 Beta virt. eigenvalues -- 5.38369 5.39937 5.42031 5.42683 5.44017 Beta virt. eigenvalues -- 5.46958 5.50547 5.51669 5.53507 5.54037 Beta virt. eigenvalues -- 5.56189 5.56436 5.57643 5.58689 5.61007 Beta virt. eigenvalues -- 5.65115 5.67077 5.70925 5.75813 5.80001 Beta virt. eigenvalues -- 5.81896 5.84586 5.85267 5.86983 5.88100 Beta virt. eigenvalues -- 5.90840 5.91977 5.92731 5.94907 5.98001 Beta virt. eigenvalues -- 5.99119 6.02408 6.06303 6.07434 6.10004 Beta virt. eigenvalues -- 6.12437 6.17002 6.27769 6.34702 6.38251 Beta virt. eigenvalues -- 6.40075 6.44764 6.51073 6.55062 6.57345 Beta virt. eigenvalues -- 6.58743 6.60371 6.61165 6.62340 6.67065 Beta virt. eigenvalues -- 6.68953 6.70714 6.72406 6.76051 6.77783 Beta virt. eigenvalues -- 6.78995 6.81199 6.87584 6.93723 7.03294 Beta virt. eigenvalues -- 7.04854 7.07744 7.09332 7.10268 7.13337 Beta virt. eigenvalues -- 7.16756 7.19876 7.20796 7.23645 7.29607 Beta virt. eigenvalues -- 7.35357 7.42676 7.46661 7.48756 7.58507 Beta virt. eigenvalues -- 7.61867 7.73868 7.82723 7.98612 8.01712 Beta virt. eigenvalues -- 8.12503 8.33882 8.50355 14.48479 15.93023 Beta virt. eigenvalues -- 16.52173 17.61568 17.63957 18.12907 18.60469 Beta virt. eigenvalues -- 19.13902 19.64515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.182665 0.437785 0.519107 0.419777 -0.854167 -0.018810 2 H 0.437785 0.400397 -0.006276 -0.023429 -0.060480 -0.007530 3 H 0.519107 -0.006276 0.420784 -0.002735 -0.123127 -0.040348 4 H 0.419777 -0.023429 -0.002735 0.426379 -0.031070 0.000566 5 C -0.854167 -0.060480 -0.123127 -0.031070 6.809274 -0.648168 6 C -0.018810 -0.007530 -0.040348 0.000566 -0.648168 7.251214 7 H 0.007951 -0.017078 0.007856 0.005363 0.107462 0.086608 8 H -0.115694 0.002521 -0.034798 -0.008893 -0.193960 0.589519 9 C -0.053342 0.010413 -0.001416 -0.004524 0.196742 -0.402763 10 H 0.007845 0.001467 0.001824 -0.003284 -0.026207 -0.125778 11 C -0.003819 0.001640 -0.003212 0.000032 -0.058240 -0.016723 12 H 0.001786 0.000181 -0.000118 0.000056 -0.000233 -0.030858 13 H 0.000365 0.000122 -0.000148 -0.000054 -0.011558 0.020763 14 H -0.000690 -0.000226 -0.000411 0.000508 0.005806 -0.004540 15 C -0.119072 -0.012502 0.005315 -0.037697 -0.550950 -0.002989 16 H 0.051925 0.001020 0.005080 0.002418 -0.053539 -0.063582 17 H -0.014080 -0.000643 -0.002082 -0.001841 0.082913 -0.005935 18 H -0.065586 0.000222 -0.006030 -0.020087 -0.139380 0.044181 19 O 0.060754 -0.001563 0.022249 0.008536 -0.709929 0.190019 20 O -0.004532 0.001753 -0.005253 -0.002137 -0.067942 0.135324 21 O 0.005616 -0.000535 0.000099 0.000574 -0.002281 0.172265 22 H -0.013683 -0.001217 -0.000666 -0.000405 -0.011656 -0.068293 7 8 9 10 11 12 1 C 0.007951 -0.115694 -0.053342 0.007845 -0.003819 0.001786 2 H -0.017078 0.002521 0.010413 0.001467 0.001640 0.000181 3 H 0.007856 -0.034798 -0.001416 0.001824 -0.003212 -0.000118 4 H 0.005363 -0.008893 -0.004524 -0.003284 0.000032 0.000056 5 C 0.107462 -0.193960 0.196742 -0.026207 -0.058240 -0.000233 6 C 0.086608 0.589519 -0.402763 -0.125778 -0.016723 -0.030858 7 H 0.578671 -0.097164 -0.005662 -0.001027 -0.027944 -0.002795 8 H -0.097164 0.595057 -0.065609 0.011111 0.012394 -0.003463 9 C -0.005662 -0.065609 6.255440 0.287790 -0.544181 -0.002256 10 H -0.001027 0.011111 0.287790 0.610447 -0.122976 0.003080 11 C -0.027944 0.012394 -0.544181 -0.122976 6.595354 0.399995 12 H -0.002795 -0.003463 -0.002256 0.003080 0.399995 0.371123 13 H -0.002233 0.000275 -0.095196 -0.041327 0.471826 -0.008219 14 H -0.000986 0.000009 -0.056703 -0.016393 0.431781 0.000006 15 C 0.019726 0.028806 -0.034076 -0.015882 -0.003750 -0.000794 16 H 0.013075 -0.012650 -0.015913 -0.011168 -0.001980 0.000008 17 H -0.018189 0.005602 0.007172 0.000752 0.001339 0.000020 18 H -0.001769 0.006435 -0.004194 0.000852 0.000361 -0.000072 19 O -0.012205 0.032860 0.092689 0.076331 -0.006929 0.000427 20 O -0.008013 0.016187 -0.329088 0.015979 0.007168 -0.000146 21 O -0.034603 -0.002032 -0.469652 -0.005707 0.008073 0.001091 22 H 0.020648 0.009273 0.064775 0.025260 -0.014474 -0.003489 13 14 15 16 17 18 1 C 0.000365 -0.000690 -0.119072 0.051925 -0.014080 -0.065586 2 H 0.000122 -0.000226 -0.012502 0.001020 -0.000643 0.000222 3 H -0.000148 -0.000411 0.005315 0.005080 -0.002082 -0.006030 4 H -0.000054 0.000508 -0.037697 0.002418 -0.001841 -0.020087 5 C -0.011558 0.005806 -0.550950 -0.053539 0.082913 -0.139380 6 C 0.020763 -0.004540 -0.002989 -0.063582 -0.005935 0.044181 7 H -0.002233 -0.000986 0.019726 0.013075 -0.018189 -0.001769 8 H 0.000275 0.000009 0.028806 -0.012650 0.005602 0.006435 9 C -0.095196 -0.056703 -0.034076 -0.015913 0.007172 -0.004194 10 H -0.041327 -0.016393 -0.015882 -0.011168 0.000752 0.000852 11 C 0.471826 0.431781 -0.003750 -0.001980 0.001339 0.000361 12 H -0.008219 0.000006 -0.000794 0.000008 0.000020 -0.000072 13 H 0.381233 0.015849 0.000826 -0.000099 -0.000107 0.000138 14 H 0.015849 0.354701 -0.000288 -0.000302 -0.000164 -0.000101 15 C 0.000826 -0.000288 6.718043 0.355388 0.291160 0.585131 16 H -0.000099 -0.000302 0.355388 0.459986 -0.010991 -0.048563 17 H -0.000107 -0.000164 0.291160 -0.010991 0.378157 -0.004045 18 H 0.000138 -0.000101 0.585131 -0.048563 -0.004045 0.479983 19 O 0.000969 -0.002450 0.113847 -0.013158 -0.012606 0.005356 20 O -0.000535 -0.001646 -0.016484 0.004914 -0.002977 0.002178 21 O 0.027379 0.000319 0.002074 -0.004251 -0.002117 0.000277 22 H -0.005085 0.000782 0.048127 -0.033493 -0.001267 0.004778 19 20 21 22 1 C 0.060754 -0.004532 0.005616 -0.013683 2 H -0.001563 0.001753 -0.000535 -0.001217 3 H 0.022249 -0.005253 0.000099 -0.000666 4 H 0.008536 -0.002137 0.000574 -0.000405 5 C -0.709929 -0.067942 -0.002281 -0.011656 6 C 0.190019 0.135324 0.172265 -0.068293 7 H -0.012205 -0.008013 -0.034603 0.020648 8 H 0.032860 0.016187 -0.002032 0.009273 9 C 0.092689 -0.329088 -0.469652 0.064775 10 H 0.076331 0.015979 -0.005707 0.025260 11 C -0.006929 0.007168 0.008073 -0.014474 12 H 0.000427 -0.000146 0.001091 -0.003489 13 H 0.000969 -0.000535 0.027379 -0.005085 14 H -0.002450 -0.001646 0.000319 0.000782 15 C 0.113847 -0.016484 0.002074 0.048127 16 H -0.013158 0.004914 -0.004251 -0.033493 17 H -0.012606 -0.002977 -0.002117 -0.001267 18 H 0.005356 0.002178 0.000277 0.004778 19 O 9.035334 -0.264561 -0.000126 0.005615 20 O -0.264561 9.082858 0.019650 -0.003791 21 O -0.000126 0.019650 9.033407 0.087517 22 H 0.005615 -0.003791 0.087517 0.741765 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.029740 -0.004564 0.002396 0.004370 -0.043194 0.007760 2 H -0.004564 0.000231 0.000196 -0.000323 0.008484 -0.003604 3 H 0.002396 0.000196 -0.000066 -0.000137 -0.004815 0.001749 4 H 0.004370 -0.000323 -0.000137 0.000176 -0.008926 0.002751 5 C -0.043194 0.008484 -0.004815 -0.008926 0.109389 -0.024336 6 C 0.007760 -0.003604 0.001749 0.002751 -0.024336 0.013530 7 H -0.002524 0.000626 -0.000461 -0.000360 0.005797 0.006212 8 H 0.002102 -0.000956 0.000158 0.000631 -0.014842 0.010561 9 C -0.015786 0.000555 -0.001429 -0.001116 0.045521 -0.071647 10 H 0.000403 -0.000084 -0.000153 0.000077 -0.007337 0.006301 11 C 0.001338 -0.000106 0.000411 0.000051 0.003560 -0.000775 12 H -0.000241 -0.000026 -0.000001 -0.000011 0.000795 0.000366 13 H 0.000202 -0.000001 0.000016 0.000016 0.000066 -0.001558 14 H -0.000053 0.000050 -0.000019 -0.000047 0.000206 0.000834 15 C 0.000528 0.000018 0.000007 -0.000568 -0.005308 0.016485 16 H 0.001689 -0.000008 0.000114 0.000196 -0.005978 0.001232 17 H 0.000440 -0.000146 0.000080 0.000092 -0.003890 0.000487 18 H -0.002000 -0.000078 -0.000092 -0.000216 0.003883 -0.000699 19 O 0.005697 -0.000767 0.000301 0.001911 -0.010169 -0.010760 20 O 0.009037 -0.000377 0.000556 0.000888 -0.008391 0.036743 21 O 0.000456 -0.000073 0.000039 0.000053 -0.002006 0.003874 22 H -0.000029 0.000097 -0.000020 -0.000056 -0.001236 0.003789 7 8 9 10 11 12 1 C -0.002524 0.002102 -0.015786 0.000403 0.001338 -0.000241 2 H 0.000626 -0.000956 0.000555 -0.000084 -0.000106 -0.000026 3 H -0.000461 0.000158 -0.001429 -0.000153 0.000411 -0.000001 4 H -0.000360 0.000631 -0.001116 0.000077 0.000051 -0.000011 5 C 0.005797 -0.014842 0.045521 -0.007337 0.003560 0.000795 6 C 0.006212 0.010561 -0.071647 0.006301 -0.000775 0.000366 7 H 0.004955 -0.002714 0.001627 -0.002395 0.003790 0.000742 8 H -0.002714 0.005157 -0.008180 0.001900 -0.003759 -0.000230 9 C 0.001627 -0.008180 0.762304 0.007437 -0.005333 -0.003127 10 H -0.002395 0.001900 0.007437 -0.096900 0.015835 -0.001850 11 C 0.003790 -0.003759 -0.005333 0.015835 -0.024817 0.008152 12 H 0.000742 -0.000230 -0.003127 -0.001850 0.008152 0.010017 13 H -0.000137 0.000044 0.000337 0.004057 -0.003300 -0.000761 14 H 0.000008 0.000027 -0.004158 0.001343 -0.001558 0.000105 15 C -0.003955 0.002307 -0.019622 0.000545 0.001956 -0.000256 16 H -0.000414 0.000148 -0.002570 -0.000507 0.000565 -0.000091 17 H -0.000193 0.000080 -0.001913 0.000200 -0.000069 -0.000033 18 H 0.000063 0.000006 0.001821 -0.000465 -0.000143 0.000012 19 O 0.001268 -0.002687 0.045112 0.001224 -0.004214 0.000135 20 O -0.001495 0.007037 -0.182150 -0.039237 0.005900 -0.000284 21 O -0.000251 0.000409 -0.061832 0.003012 0.003130 0.001126 22 H -0.000747 -0.000029 -0.005916 0.001814 0.000912 0.000213 13 14 15 16 17 18 1 C 0.000202 -0.000053 0.000528 0.001689 0.000440 -0.002000 2 H -0.000001 0.000050 0.000018 -0.000008 -0.000146 -0.000078 3 H 0.000016 -0.000019 0.000007 0.000114 0.000080 -0.000092 4 H 0.000016 -0.000047 -0.000568 0.000196 0.000092 -0.000216 5 C 0.000066 0.000206 -0.005308 -0.005978 -0.003890 0.003883 6 C -0.001558 0.000834 0.016485 0.001232 0.000487 -0.000699 7 H -0.000137 0.000008 -0.003955 -0.000414 -0.000193 0.000063 8 H 0.000044 0.000027 0.002307 0.000148 0.000080 0.000006 9 C 0.000337 -0.004158 -0.019622 -0.002570 -0.001913 0.001821 10 H 0.004057 0.001343 0.000545 -0.000507 0.000200 -0.000465 11 C -0.003300 -0.001558 0.001956 0.000565 -0.000069 -0.000143 12 H -0.000761 0.000105 -0.000256 -0.000091 -0.000033 0.000012 13 H 0.001819 0.000566 0.000301 0.000129 0.000026 -0.000025 14 H 0.000566 0.001582 0.000103 0.000038 -0.000002 -0.000001 15 C 0.000301 0.000103 0.000390 -0.000787 0.001973 -0.000082 16 H 0.000129 0.000038 -0.000787 0.004580 0.001020 -0.001779 17 H 0.000026 -0.000002 0.001973 0.001020 -0.001056 0.000210 18 H -0.000025 -0.000001 -0.000082 -0.001779 0.000210 0.001165 19 O -0.000428 -0.000831 -0.006393 0.001301 -0.000148 -0.001441 20 O 0.000856 0.001895 0.006936 -0.000752 0.001146 0.000172 21 O -0.000603 0.000536 0.001899 0.000034 0.000034 -0.000185 22 H 0.000133 -0.000017 0.000671 0.000022 0.000281 0.000035 19 20 21 22 1 C 0.005697 0.009037 0.000456 -0.000029 2 H -0.000767 -0.000377 -0.000073 0.000097 3 H 0.000301 0.000556 0.000039 -0.000020 4 H 0.001911 0.000888 0.000053 -0.000056 5 C -0.010169 -0.008391 -0.002006 -0.001236 6 C -0.010760 0.036743 0.003874 0.003789 7 H 0.001268 -0.001495 -0.000251 -0.000747 8 H -0.002687 0.007037 0.000409 -0.000029 9 C 0.045112 -0.182150 -0.061832 -0.005916 10 H 0.001224 -0.039237 0.003012 0.001814 11 C -0.004214 0.005900 0.003130 0.000912 12 H 0.000135 -0.000284 0.001126 0.000213 13 H -0.000428 0.000856 -0.000603 0.000133 14 H -0.000831 0.001895 0.000536 -0.000017 15 C -0.006393 0.006936 0.001899 0.000671 16 H 0.001301 -0.000752 0.000034 0.000022 17 H -0.000148 0.001146 0.000034 0.000281 18 H -0.001441 0.000172 -0.000185 0.000035 19 O 0.109716 -0.056410 -0.002712 0.000059 20 O -0.056410 0.633096 0.013925 -0.000720 21 O -0.002712 0.013925 0.111740 0.008090 22 H 0.000059 -0.000720 0.008090 -0.012440 Mulliken charges and spin densities: 1 2 1 C -1.432103 -0.002234 2 H 0.273959 -0.000855 3 H 0.244306 -0.001173 4 H 0.271948 -0.000547 5 C 2.340692 0.037276 6 C -1.054140 -0.000705 7 H 0.382308 0.009440 8 H 0.224215 -0.002830 9 C 1.169555 0.479935 10 H 0.327010 -0.104780 11 C -1.125736 0.001523 12 H 0.274673 0.014751 13 H 0.244816 0.001756 14 H 0.275137 0.000605 15 C -1.373959 -0.002855 16 H 0.375876 -0.001818 17 H 0.309929 -0.001382 18 H 0.159934 0.000160 19 O -0.621458 0.069765 20 O -0.578906 0.428369 21 O -0.837040 0.080694 22 H 0.148981 -0.005096 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.641889 -0.004809 5 C 2.340692 0.037276 6 C -0.447616 0.005906 9 C 1.169555 0.479935 11 C -0.331109 0.018634 15 C -0.528220 -0.005894 19 O -0.621458 0.069765 20 O -0.251896 0.323589 21 O -0.688059 0.075598 Electronic spatial extent (au): = 1283.8453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6528 Y= -0.6856 Z= -3.1751 Tot= 3.3132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0852 YY= -54.0646 ZZ= -61.0559 XY= -3.0683 XZ= 3.7233 YZ= -0.9435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9834 YY= 3.0040 ZZ= -3.9874 XY= -3.0683 XZ= 3.7233 YZ= -0.9435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9220 YYY= 6.9807 ZZZ= -6.0209 XYY= -0.3841 XXY= -5.6648 XXZ= 6.9556 XZZ= 2.5137 YZZ= 1.3192 YYZ= -0.2278 XYZ= 0.4250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.0513 YYYY= -340.6283 ZZZZ= -335.8196 XXXY= -13.7334 XXXZ= 3.2736 YYYX= 11.5062 YYYZ= -9.6112 ZZZX= -2.3149 ZZZY= -5.1314 XXYY= -231.2951 XXZZ= -222.8765 YYZZ= -113.2975 XXYZ= 7.7965 YYXZ= -4.2592 ZZXY= 0.6993 N-N= 5.192940387805D+02 E-N=-2.118713805528D+03 KE= 4.593027829517D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00201 -2.26196 -0.80712 -0.75451 2 H(1) -0.00020 -0.90861 -0.32422 -0.30308 3 H(1) -0.00003 -0.11240 -0.04011 -0.03749 4 H(1) -0.00009 -0.40918 -0.14600 -0.13649 5 C(13) -0.00186 -2.08547 -0.74415 -0.69564 6 C(13) 0.02215 24.90147 8.88546 8.30624 7 H(1) 0.01041 46.52670 16.60188 15.51964 8 H(1) 0.00033 1.45806 0.52027 0.48636 9 C(13) 0.08356 93.94173 33.52074 31.33559 10 H(1) -0.01254 -56.05977 -20.00352 -18.69953 11 C(13) 0.00408 4.58706 1.63678 1.53008 12 H(1) 0.01202 53.74709 19.17830 17.92810 13 H(1) 0.00184 8.21072 2.92979 2.73880 14 H(1) 0.00127 5.67354 2.02446 1.89249 15 C(13) 0.00055 0.61353 0.21892 0.20465 16 H(1) -0.00007 -0.29600 -0.10562 -0.09873 17 H(1) -0.00014 -0.62398 -0.22265 -0.20814 18 H(1) 0.00026 1.16048 0.41409 0.38709 19 O(17) 0.01929 -11.69438 -4.17284 -3.90082 20 O(17) 0.04948 -29.99616 -10.70338 -10.00564 21 O(17) 0.00809 -4.90694 -1.75092 -1.63678 22 H(1) -0.00076 -3.41239 -1.21762 -1.13825 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001212 -0.001591 0.000379 2 Atom 0.001371 -0.001545 0.000174 3 Atom 0.000846 0.000306 -0.001152 4 Atom 0.002977 -0.001994 -0.000983 5 Atom 0.011482 -0.021334 0.009853 6 Atom -0.008742 -0.002670 0.011412 7 Atom -0.002496 -0.002975 0.005471 8 Atom -0.003229 0.004707 -0.001477 9 Atom -0.219049 -0.209442 0.428491 10 Atom 0.017898 -0.093742 0.075843 11 Atom 0.013052 0.001559 -0.014611 12 Atom 0.001241 -0.000630 -0.000611 13 Atom 0.011000 -0.006315 -0.004685 14 Atom -0.003167 0.007612 -0.004445 15 Atom -0.001069 0.001197 -0.000128 16 Atom -0.001652 0.001940 -0.000288 17 Atom 0.000285 -0.001509 0.001224 18 Atom 0.002356 -0.001375 -0.000981 19 Atom 0.226530 -0.114723 -0.111807 20 Atom 0.566953 -0.559639 -0.007314 21 Atom -0.180676 -0.191539 0.372215 22 Atom -0.002037 0.001695 0.000343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001538 0.001920 0.001843 2 Atom 0.001187 0.002076 0.001072 3 Atom 0.003047 0.001273 0.001890 4 Atom 0.001505 0.002065 0.000634 5 Atom -0.006038 -0.018701 0.011298 6 Atom 0.004503 0.006789 0.024359 7 Atom 0.002341 0.004554 0.001424 8 Atom 0.005652 0.001420 0.005804 9 Atom -0.085730 -0.235606 0.261275 10 Atom -0.040945 -0.141840 0.053048 11 Atom -0.022331 -0.006320 0.004355 12 Atom -0.006072 -0.002892 0.002595 13 Atom -0.003966 0.003586 -0.000771 14 Atom -0.007753 0.001178 -0.004085 15 Atom -0.005315 0.004205 -0.005432 16 Atom -0.005192 0.001879 -0.005696 17 Atom -0.002076 0.002460 -0.001936 18 Atom -0.002937 0.002411 -0.001771 19 Atom -0.272030 -0.199884 0.091073 20 Atom -0.804759 -1.243259 0.644974 21 Atom -0.040967 -0.130786 0.133301 22 Atom -0.013531 0.005982 -0.011905 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -0.368 -0.131 -0.123 -0.1291 0.8865 -0.4443 1 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 0.7141 -0.2278 -0.6619 Bcc 0.0038 0.509 0.182 0.170 0.6880 0.4028 0.6037 Baa -0.0021 -1.110 -0.396 -0.370 -0.1210 0.9351 -0.3332 2 H(1) Bbb -0.0014 -0.727 -0.259 -0.242 -0.6437 0.1816 0.7434 Bcc 0.0034 1.837 0.655 0.613 0.7557 0.3044 0.5799 Baa -0.0028 -1.496 -0.534 -0.499 -0.4412 0.7404 -0.5071 3 H(1) Bbb -0.0017 -0.909 -0.325 -0.303 -0.6003 0.1766 0.7800 Bcc 0.0045 2.406 0.858 0.802 0.6671 0.6486 0.3666 Baa -0.0024 -1.291 -0.461 -0.431 -0.2364 0.9677 -0.0876 4 H(1) Bbb -0.0019 -0.994 -0.355 -0.332 -0.3893 -0.0117 0.9210 Bcc 0.0043 2.285 0.815 0.762 0.8903 0.2518 0.3795 Baa -0.0250 -3.354 -1.197 -1.119 -0.0009 0.9511 -0.3088 5 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 0.7251 0.2133 0.6547 Bcc 0.0322 4.318 1.541 1.440 -0.6886 0.2234 0.6899 Baa -0.0210 -2.819 -1.006 -0.940 0.0438 0.7943 -0.6060 6 C(13) Bbb -0.0104 -1.392 -0.497 -0.464 0.9791 -0.1547 -0.1321 Bcc 0.0314 4.210 1.502 1.404 0.1987 0.5875 0.7844 Baa -0.0056 -2.998 -1.070 -1.000 0.7879 -0.5622 -0.2513 7 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.4434 0.8012 -0.4019 Bcc 0.0080 4.275 1.526 1.426 0.4273 0.2052 0.8805 Baa -0.0068 -3.644 -1.300 -1.216 0.7149 -0.5605 0.4181 8 H(1) Bbb -0.0037 -1.952 -0.697 -0.651 -0.5866 -0.1552 0.7949 Bcc 0.0105 5.596 1.997 1.867 0.3807 0.8135 0.4397 Baa -0.3031 -40.668 -14.511 -13.566 0.1835 0.9430 -0.2777 9 C(13) Bbb -0.2956 -39.672 -14.156 -13.233 0.9383 -0.0838 0.3355 Bcc 0.5987 80.341 28.668 26.799 -0.2931 0.3221 0.9002 Baa -0.1090 -58.142 -20.746 -19.394 0.0124 0.9636 -0.2670 10 H(1) Bbb -0.0976 -52.080 -18.583 -17.372 0.7875 0.1551 0.5965 Bcc 0.2066 110.222 39.330 36.766 -0.6162 0.2177 0.7569 Baa -0.0162 -2.180 -0.778 -0.727 0.4970 0.4405 0.7476 11 C(13) Bbb -0.0154 -2.065 -0.737 -0.689 0.3790 0.6648 -0.6437 Bcc 0.0316 4.245 1.515 1.416 0.7806 -0.6033 -0.1635 Baa -0.0058 -3.116 -1.112 -1.039 0.6457 0.7633 -0.0217 12 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 0.3218 -0.2463 0.9142 Bcc 0.0082 4.358 1.555 1.454 0.6925 -0.5973 -0.4047 Baa -0.0072 -3.831 -1.367 -1.278 0.2143 0.9767 -0.0063 13 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.2010 0.0504 0.9783 Bcc 0.0126 6.745 2.407 2.250 0.9559 -0.2084 0.2071 Baa -0.0075 -4.027 -1.437 -1.343 0.7883 0.4998 0.3588 14 H(1) Bbb -0.0051 -2.739 -0.977 -0.914 -0.4290 0.0284 0.9029 Bcc 0.0127 6.765 2.414 2.257 -0.4411 0.8656 -0.2368 Baa -0.0054 -0.724 -0.258 -0.241 0.7021 0.6948 0.1561 15 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 -0.4884 0.3103 0.8156 Bcc 0.0101 1.356 0.484 0.452 -0.5182 0.6488 -0.5572 Baa -0.0063 -3.367 -1.201 -1.123 0.5690 0.6787 0.4644 16 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 -0.6947 0.0945 0.7130 Bcc 0.0092 4.901 1.749 1.635 -0.4400 0.7283 -0.5253 Baa -0.0029 -1.552 -0.554 -0.518 0.4668 0.8745 0.1319 17 H(1) Bbb -0.0017 -0.885 -0.316 -0.295 -0.6528 0.2402 0.7184 Bcc 0.0046 2.437 0.870 0.813 0.5966 -0.4215 0.6830 Baa -0.0032 -1.682 -0.600 -0.561 0.2998 0.8748 0.3807 18 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 -0.5440 -0.1711 0.8215 Bcc 0.0054 2.860 1.021 0.954 0.7837 -0.4533 0.4245 Baa -0.2687 19.445 6.939 6.486 0.5328 0.8218 0.2017 19 O(17) Bbb -0.1921 13.900 4.960 4.636 0.2040 -0.3561 0.9119 Bcc 0.4608 -33.345 -11.898 -11.123 0.8213 -0.4447 -0.3574 Baa -0.9969 72.133 25.739 24.061 0.5526 -0.1824 0.8132 20 O(17) Bbb -0.9785 70.803 25.264 23.617 0.4117 0.9081 -0.0760 Bcc 1.9754 -142.937 -51.003 -47.679 0.7246 -0.3768 -0.5770 Baa -0.2285 16.534 5.900 5.515 0.5239 0.8485 -0.0742 21 O(17) Bbb -0.2041 14.767 5.269 4.926 0.8235 -0.4824 0.2985 Bcc 0.4326 -31.301 -11.169 -10.441 -0.2175 0.2175 0.9515 Baa -0.0150 -7.997 -2.853 -2.667 0.6067 0.7249 0.3262 22 H(1) Bbb -0.0065 -3.466 -1.237 -1.156 -0.6007 0.1493 0.7854 Bcc 0.0215 11.462 4.090 3.823 -0.5207 0.6725 -0.5260 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.3082912933,-1.0995357921,-0.4371201415\H,-2.425116485 5,-1.2344937684,-1.5122671191\H,-2.1197096184,-2.0715180303,0.01702756 02\H,-3.2387895753,-0.7018718669,-0.0342810285\C,-1.1599197732,-0.1460 200074,-0.1558158014\C,0.1678069813,-0.7304538982,-0.6930323343\H,0.18 21748875,-0.6712299721,-1.7849677379\H,0.1915451357,-1.7843974163,-0.4 178105123\C,1.40749677,-0.0565908224,-0.1330903838\H,0.8874355828,0.38 88851404,0.971073468\C,2.5621206608,-0.9497392597,0.223094234\H,2.9443 271586,-1.4514008074,-0.6704966917\H,3.3706645474,-0.3663896787,0.6593 765836\H,2.2472323939,-1.7073466592,0.9384090104\C,-1.4661486642,1.247 289036,-0.6942565961\H,-0.7373283985,1.9787221853,-0.3487095626\H,-1.4 837273092,1.2348240365,-1.784535209\H,-2.4415411026,1.576564095,-0.338 2809807\O,-1.0483437573,-0.1362832154,1.2727841785\O,-0.0759220692,0.7 688210639,1.6683316161\O,1.8666005514,1.0422381643,-0.8422322158\H,1.1 239083774,1.5683164733,-1.143015336\\Version=EM64L-G09RevD.01\State=2- A\HF=-462.0144192\S2=0.757899\S2-1=0.\S2A=0.750032\RMSD=6.541e-09\RMSF =2.743e-06\Dipole=-0.2587744,-0.4351753,-1.2011629\Quadrupole=0.764073 3,1.940323,-2.7043963,-1.8997503,3.0429668,-1.3470363\PG=C01 [X(C6H13O 3)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 10 days 19 hours 41 minutes 5.5 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:53:42 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-ts04.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.3082912933,-1.0995357921,-0.4371201415 H,0,-2.4251164855,-1.2344937684,-1.5122671191 H,0,-2.1197096184,-2.0715180303,0.0170275602 H,0,-3.2387895753,-0.7018718669,-0.0342810285 C,0,-1.1599197732,-0.1460200074,-0.1558158014 C,0,0.1678069813,-0.7304538982,-0.6930323343 H,0,0.1821748875,-0.6712299721,-1.7849677379 H,0,0.1915451357,-1.7843974163,-0.4178105123 C,0,1.40749677,-0.0565908224,-0.1330903838 H,0,0.8874355828,0.3888851404,0.971073468 C,0,2.5621206608,-0.9497392597,0.223094234 H,0,2.9443271586,-1.4514008074,-0.6704966917 H,0,3.3706645474,-0.3663896787,0.6593765836 H,0,2.2472323939,-1.7073466592,0.9384090104 C,0,-1.4661486642,1.247289036,-0.6942565961 H,0,-0.7373283985,1.9787221853,-0.3487095626 H,0,-1.4837273092,1.2348240365,-1.784535209 H,0,-2.4415411026,1.576564095,-0.3382809807 O,0,-1.0483437573,-0.1362832154,1.2727841785 O,0,-0.0759220692,0.7688210639,1.6683316161 O,0,1.8666005514,1.0422381643,-0.8422322158 H,0,1.1239083774,1.5683164733,-1.143015336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5189 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5469 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5248 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.433 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.518 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2993 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5026 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.386 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2484 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0885 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3861 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9586 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6238 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5726 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9671 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6323 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6129 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3782 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.33 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.8787 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.3455 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.2637 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.3768 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.1906 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.7279 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.2434 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.8981 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.7165 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.4824 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.5681 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 97.9779 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 116.8145 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 115.7026 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.0552 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.1917 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 109.7546 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 152.6054 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.3342 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.3231 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.3164 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.2861 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.588 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.939 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.5513 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.2335 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.9168 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.6187 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 107.0136 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.4065 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 110.0937 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 100.5593 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.8162 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.8347 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.4734 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -175.7331 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.1437 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.5482 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -55.7546 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.3992 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.2927 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 64.5008 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 72.9869 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -43.744 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -163.8905 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -51.9721 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -168.703 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 71.1506 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -174.4138 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 68.8553 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -51.2911 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 169.9294 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.044 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 51.394 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -65.4083 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 56.6182 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.0562 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 54.3164 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 176.343 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.219 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -176.4039 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 66.921 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -56.8207 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 24.4167 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 139.3464 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -89.0795 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 147.6731 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -97.3972 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 34.1769 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -94.9816 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 19.9482 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 151.5223 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -25.2032 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -146.8573 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 94.9147 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 63.2746 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -177.1162 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -56.7058 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 172.4425 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -67.9483 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 52.4621 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -70.9813 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 48.628 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 169.0384 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) 39.7361 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) -68.3323 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) 174.5495 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) 39.6454 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) -52.5223 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308291 -1.099536 -0.437120 2 1 0 -2.425116 -1.234494 -1.512267 3 1 0 -2.119710 -2.071518 0.017028 4 1 0 -3.238790 -0.701872 -0.034281 5 6 0 -1.159920 -0.146020 -0.155816 6 6 0 0.167807 -0.730454 -0.693032 7 1 0 0.182175 -0.671230 -1.784968 8 1 0 0.191545 -1.784397 -0.417811 9 6 0 1.407497 -0.056591 -0.133090 10 1 0 0.887436 0.388885 0.971073 11 6 0 2.562121 -0.949739 0.223094 12 1 0 2.944327 -1.451401 -0.670497 13 1 0 3.370665 -0.366390 0.659377 14 1 0 2.247232 -1.707347 0.938409 15 6 0 -1.466149 1.247289 -0.694257 16 1 0 -0.737328 1.978722 -0.348710 17 1 0 -1.483727 1.234824 -1.784535 18 1 0 -2.441541 1.576564 -0.338281 19 8 0 -1.048344 -0.136283 1.272784 20 8 0 -0.075922 0.768821 1.668332 21 8 0 1.866601 1.042238 -0.842232 22 1 0 1.123908 1.568316 -1.143015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.089295 1.769922 0.000000 4 H 1.089148 1.769235 1.769436 0.000000 5 C 1.518908 2.150688 2.158382 2.155329 0.000000 6 C 2.516501 2.765584 2.745063 3.469823 1.546940 7 H 2.864011 2.681343 3.241399 3.843025 2.175132 8 H 2.592024 2.889143 2.369266 3.617479 2.139948 9 C 3.871337 4.240107 4.064930 4.691922 2.569074 10 H 3.796192 4.446947 4.000839 4.384772 2.397429 11 C 4.917239 5.288204 4.818754 5.811905 3.826633 12 H 5.269561 5.439352 5.147981 6.260790 4.337483 13 H 5.830124 6.249858 5.784832 6.654216 4.608611 14 H 4.797323 5.297192 4.477918 5.661585 3.904325 15 C 2.506573 2.783524 3.456522 2.716073 1.524797 16 H 3.457082 3.811463 4.295252 3.679913 2.174930 17 H 2.818629 2.656666 3.818638 3.145540 2.159701 18 H 2.681238 3.046401 3.679446 2.432959 2.154795 19 O 2.332187 3.295160 2.543597 2.612731 1.432984 20 O 3.592653 4.432628 3.869289 3.881438 2.310736 21 O 4.709674 4.904211 5.130738 5.455246 3.323093 22 H 4.404057 4.537364 5.011502 5.041446 3.021487 6 7 8 9 10 6 C 0.000000 7 H 1.093635 0.000000 8 H 1.089545 1.763051 0.000000 9 C 1.518044 2.146601 2.131882 0.000000 10 H 2.130735 3.035951 2.671408 1.299265 0.000000 11 C 2.572958 3.126343 2.593654 1.502577 2.270674 12 H 2.868682 3.078993 2.784339 2.143863 3.211263 13 H 3.495690 4.029170 3.643882 2.139628 2.614196 14 H 2.817788 3.571384 2.463964 2.139687 2.498860 15 C 2.565400 2.754512 3.466337 3.205128 3.008245 16 H 2.877058 3.151281 3.876680 2.964670 2.628548 17 H 2.789491 2.531457 3.713512 3.571302 3.732480 18 H 3.500982 3.745580 4.270308 4.186214 3.769228 19 O 2.386733 3.339190 2.666780 2.830899 2.028318 20 O 2.807716 3.750418 3.307938 2.475269 1.248430 21 O 2.459796 2.581088 3.312976 1.386032 2.161877 22 H 2.530012 2.512873 3.554703 1.934088 2.432355 11 12 13 14 15 11 C 0.000000 12 H 1.093733 0.000000 13 H 1.088293 1.768495 0.000000 14 H 1.088485 1.772012 1.771475 0.000000 15 C 4.679254 5.170666 5.275514 5.018433 0.000000 16 H 4.448507 5.042210 4.836465 4.914405 1.088842 17 H 5.017148 5.297599 5.665837 5.476391 1.090492 18 H 5.633292 6.187610 6.209036 5.865032 1.089280 19 O 3.846949 4.631123 4.467309 3.666179 2.440918 20 O 3.464308 4.418304 3.766385 3.472930 2.782712 21 O 2.363608 2.721989 2.549759 3.297845 3.342329 22 H 3.205513 3.557512 3.469815 4.040316 2.648176 16 17 18 19 20 16 H 0.000000 17 H 1.781037 0.000000 18 H 1.751051 1.768006 0.000000 19 O 2.683136 3.378860 2.733199 0.000000 20 O 2.443312 3.757840 3.205479 1.386101 0.000000 21 O 2.810874 3.485645 4.370304 3.789341 3.186076 22 H 2.064838 2.706017 3.655146 3.668845 3.159503 21 22 21 O 0.000000 22 H 0.958551 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 6 0 -2.306496 -1.018108 -0.585311 2 1 0 -2.420605 -1.007758 -1.669135 3 1 0 -2.123035 -2.042828 -0.264604 4 1 0 -3.236661 -0.673883 -0.135259 5 6 0 -1.155304 -0.115572 -0.176327 6 6 0 0.171767 -0.628623 -0.783520 7 1 0 0.189650 -0.424145 -1.857720 8 1 0 0.190609 -1.709974 -0.651489 9 6 0 1.412358 -0.040834 -0.135526 10 1 0 0.890700 0.255366 1.016962 11 6 0 2.562449 -0.978427 0.101009 12 1 0 2.945403 -1.357852 -0.850639 13 1 0 3.371922 -0.462000 0.613297 14 1 0 2.242487 -1.823450 0.707936 15 6 0 -1.454531 1.338452 -0.524582 16 1 0 -0.723936 2.014091 -0.082632 17 1 0 -1.468876 1.471798 -1.606795 18 1 0 -2.429712 1.621351 -0.130220 19 8 0 -1.047991 -0.297207 1.241042 20 8 0 -0.073278 0.542837 1.756343 21 8 0 1.877832 1.140916 -0.690400 22 1 0 1.138085 1.705590 -0.920046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3758174 1.1404056 1.1244324 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 519.3091443682 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 = 519.2940387805 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts04.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 = 0.7579 S= 0.5039 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) = -462.014419192 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.13660789D+03 **** Warning!!: The largest beta MO coefficient is 0.13809101D+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= 8.77D+01 3.32D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.88D+00 4.02D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.64D-01 8.97D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.54D-03 7.54D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.84D-05 6.69D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.78D-07 8.47D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.14D-08 6.98D-06. 45 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-10 8.15D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-12 8.30D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-14 7.84D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.80D-15 3.24D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.33D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 519 with 69 vectors. Isotropic polarizability for W= 0.000000 95.97 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 -- -19.31376 -19.29701 -19.28397 -10.36239 -10.36202 Alpha occ. eigenvalues -- -10.30181 -10.28812 -10.28719 -10.28651 -1.23850 Alpha occ. eigenvalues -- -1.16533 -0.99338 -0.91097 -0.86718 -0.80891 Alpha occ. eigenvalues -- -0.80528 -0.70843 -0.68411 -0.64117 -0.58780 Alpha occ. eigenvalues -- -0.58453 -0.55701 -0.54501 -0.52592 -0.51950 Alpha occ. eigenvalues -- -0.50180 -0.48849 -0.48320 -0.47417 -0.47270 Alpha occ. eigenvalues -- -0.46754 -0.45226 -0.43387 -0.42067 -0.39096 Alpha occ. eigenvalues -- -0.34140 -0.28885 Alpha virt. eigenvalues -- 0.02566 0.03384 0.03584 0.04078 0.05102 Alpha virt. eigenvalues -- 0.05344 0.05486 0.05947 0.06404 0.07444 Alpha virt. eigenvalues -- 0.07959 0.08258 0.08750 0.09777 0.10623 Alpha virt. eigenvalues -- 0.10809 0.11275 0.11506 0.11921 0.12562 Alpha virt. eigenvalues -- 0.13028 0.13236 0.13640 0.14078 0.14394 Alpha virt. eigenvalues -- 0.14643 0.14878 0.15320 0.15725 0.16066 Alpha virt. eigenvalues -- 0.16882 0.17144 0.17347 0.17941 0.18919 Alpha virt. eigenvalues -- 0.19772 0.19953 0.20693 0.21497 0.21705 Alpha virt. eigenvalues -- 0.22242 0.22520 0.23159 0.24066 0.24307 Alpha virt. eigenvalues -- 0.24807 0.25042 0.25385 0.25988 0.26231 Alpha virt. eigenvalues -- 0.26666 0.27060 0.27323 0.28419 0.29039 Alpha virt. eigenvalues -- 0.29335 0.29752 0.29837 0.30781 0.31245 Alpha virt. eigenvalues -- 0.31744 0.32397 0.32755 0.33255 0.33428 Alpha virt. eigenvalues -- 0.34136 0.34672 0.34863 0.35669 0.36325 Alpha virt. eigenvalues -- 0.36875 0.37086 0.37486 0.37531 0.38182 Alpha virt. eigenvalues -- 0.38470 0.38815 0.39153 0.39394 0.40234 Alpha virt. eigenvalues -- 0.40628 0.40884 0.41329 0.41798 0.42276 Alpha virt. eigenvalues -- 0.42601 0.42970 0.43162 0.43768 0.44064 Alpha virt. eigenvalues -- 0.44516 0.44922 0.45282 0.45844 0.46199 Alpha virt. eigenvalues -- 0.46719 0.47609 0.48003 0.48515 0.49197 Alpha virt. eigenvalues -- 0.49844 0.50016 0.50642 0.51340 0.51436 Alpha virt. eigenvalues -- 0.51606 0.52537 0.52698 0.53097 0.53504 Alpha virt. eigenvalues -- 0.54183 0.54517 0.55115 0.55894 0.56315 Alpha virt. eigenvalues -- 0.56598 0.57659 0.58098 0.58535 0.59089 Alpha virt. eigenvalues -- 0.59365 0.60165 0.61082 0.61915 0.62043 Alpha virt. eigenvalues -- 0.62634 0.62833 0.63716 0.63924 0.64079 Alpha virt. eigenvalues -- 0.64970 0.65469 0.65650 0.67019 0.67556 Alpha virt. eigenvalues -- 0.68566 0.69822 0.70790 0.71009 0.71305 Alpha virt. eigenvalues -- 0.71978 0.73357 0.73909 0.74282 0.75068 Alpha virt. eigenvalues -- 0.75466 0.75757 0.77255 0.77622 0.78170 Alpha virt. eigenvalues -- 0.79022 0.79833 0.80324 0.81076 0.81424 Alpha virt. eigenvalues -- 0.82374 0.82656 0.82978 0.83415 0.84083 Alpha virt. eigenvalues -- 0.85032 0.85220 0.85844 0.86610 0.87550 Alpha virt. eigenvalues -- 0.87994 0.88650 0.89072 0.89367 0.90261 Alpha virt. eigenvalues -- 0.91109 0.91297 0.91904 0.92261 0.93139 Alpha virt. eigenvalues -- 0.93737 0.94413 0.94711 0.95224 0.96000 Alpha virt. eigenvalues -- 0.96319 0.96668 0.98258 0.98603 0.99233 Alpha virt. eigenvalues -- 0.99591 0.99728 1.00887 1.01459 1.02230 Alpha virt. eigenvalues -- 1.02360 1.03692 1.04068 1.04323 1.05523 Alpha virt. eigenvalues -- 1.06068 1.06433 1.07142 1.08202 1.08512 Alpha virt. eigenvalues -- 1.08779 1.09528 1.09630 1.10613 1.11499 Alpha virt. eigenvalues -- 1.12396 1.13288 1.13641 1.14094 1.14477 Alpha virt. eigenvalues -- 1.14851 1.15442 1.17168 1.17901 1.18514 Alpha virt. eigenvalues -- 1.19526 1.20125 1.20461 1.20593 1.21551 Alpha virt. eigenvalues -- 1.22315 1.23244 1.24133 1.24964 1.25326 Alpha virt. eigenvalues -- 1.25902 1.26290 1.26992 1.28209 1.28450 Alpha virt. eigenvalues -- 1.29677 1.30182 1.30486 1.31209 1.32875 Alpha virt. eigenvalues -- 1.33404 1.34169 1.34737 1.35413 1.36301 Alpha virt. eigenvalues -- 1.36503 1.37310 1.38585 1.39456 1.39866 Alpha virt. eigenvalues -- 1.40605 1.40952 1.41683 1.42855 1.43575 Alpha virt. eigenvalues -- 1.44832 1.44966 1.45928 1.46372 1.47816 Alpha virt. eigenvalues -- 1.48607 1.48911 1.49311 1.50804 1.51323 Alpha virt. eigenvalues -- 1.52309 1.53068 1.53900 1.54495 1.54515 Alpha virt. eigenvalues -- 1.56158 1.56295 1.57132 1.57674 1.58166 Alpha virt. eigenvalues -- 1.58551 1.59281 1.59654 1.60310 1.60548 Alpha virt. eigenvalues -- 1.61192 1.62392 1.62750 1.63491 1.64277 Alpha virt. eigenvalues -- 1.64470 1.65379 1.65733 1.65969 1.66353 Alpha virt. eigenvalues -- 1.67979 1.68328 1.69129 1.69499 1.70334 Alpha virt. eigenvalues -- 1.71434 1.71732 1.72244 1.73534 1.74500 Alpha virt. eigenvalues -- 1.74869 1.75567 1.76408 1.76507 1.76997 Alpha virt. eigenvalues -- 1.78267 1.78586 1.79633 1.80889 1.81460 Alpha virt. eigenvalues -- 1.81598 1.82589 1.83271 1.83789 1.84722 Alpha virt. eigenvalues -- 1.85437 1.86447 1.87386 1.88300 1.89523 Alpha virt. eigenvalues -- 1.89673 1.91067 1.91239 1.92369 1.93532 Alpha virt. eigenvalues -- 1.95370 1.95940 1.96819 1.97867 1.98175 Alpha virt. eigenvalues -- 1.99311 2.00199 2.02382 2.02411 2.02910 Alpha virt. eigenvalues -- 2.03989 2.04195 2.05061 2.06600 2.07525 Alpha virt. eigenvalues -- 2.09318 2.09469 2.09930 2.10069 2.10866 Alpha virt. eigenvalues -- 2.13017 2.13564 2.14085 2.15207 2.16542 Alpha virt. eigenvalues -- 2.17641 2.17885 2.19296 2.20208 2.22042 Alpha virt. eigenvalues -- 2.22600 2.24202 2.25293 2.25473 2.27590 Alpha virt. eigenvalues -- 2.29066 2.29423 2.29954 2.31743 2.33897 Alpha virt. eigenvalues -- 2.34412 2.35170 2.36041 2.38305 2.38935 Alpha virt. eigenvalues -- 2.41311 2.42380 2.43203 2.44443 2.45766 Alpha virt. eigenvalues -- 2.46128 2.46705 2.48166 2.50575 2.52782 Alpha virt. eigenvalues -- 2.53583 2.55438 2.57373 2.59381 2.61279 Alpha virt. eigenvalues -- 2.63552 2.64616 2.66538 2.67430 2.71342 Alpha virt. eigenvalues -- 2.72387 2.73246 2.75475 2.76924 2.79372 Alpha virt. eigenvalues -- 2.80434 2.81099 2.83497 2.85228 2.87149 Alpha virt. eigenvalues -- 2.89722 2.91043 2.93512 2.95792 2.96139 Alpha virt. eigenvalues -- 2.97969 3.00126 3.02464 3.03263 3.03857 Alpha virt. eigenvalues -- 3.05641 3.07545 3.10254 3.10836 3.15071 Alpha virt. eigenvalues -- 3.17438 3.18286 3.19189 3.22622 3.24746 Alpha virt. eigenvalues -- 3.25228 3.26175 3.28049 3.30633 3.32116 Alpha virt. eigenvalues -- 3.33993 3.34959 3.35855 3.37255 3.38944 Alpha virt. eigenvalues -- 3.39669 3.41687 3.42375 3.43646 3.44503 Alpha virt. eigenvalues -- 3.44957 3.46613 3.48564 3.49541 3.50898 Alpha virt. eigenvalues -- 3.51066 3.52763 3.53291 3.55076 3.55763 Alpha virt. eigenvalues -- 3.56713 3.57868 3.58512 3.58934 3.60091 Alpha virt. eigenvalues -- 3.60539 3.62958 3.63317 3.64264 3.65211 Alpha virt. eigenvalues -- 3.65489 3.66864 3.67287 3.68538 3.69478 Alpha virt. eigenvalues -- 3.70207 3.71471 3.71554 3.74386 3.74647 Alpha virt. eigenvalues -- 3.76172 3.77518 3.77978 3.80050 3.81031 Alpha virt. eigenvalues -- 3.81702 3.83541 3.84222 3.85105 3.87376 Alpha virt. eigenvalues -- 3.88369 3.88812 3.89678 3.91626 3.92762 Alpha virt. eigenvalues -- 3.94038 3.95225 3.96697 3.96965 3.98110 Alpha virt. eigenvalues -- 3.98884 3.99935 4.00763 4.01138 4.01978 Alpha virt. eigenvalues -- 4.03777 4.04272 4.06119 4.07432 4.07613 Alpha virt. eigenvalues -- 4.10301 4.11509 4.12842 4.13654 4.14761 Alpha virt. eigenvalues -- 4.15915 4.16673 4.18241 4.19566 4.20755 Alpha virt. eigenvalues -- 4.23124 4.23858 4.25080 4.26053 4.26734 Alpha virt. eigenvalues -- 4.28769 4.30673 4.31446 4.33171 4.34033 Alpha virt. eigenvalues -- 4.35315 4.37145 4.38074 4.40530 4.41623 Alpha virt. eigenvalues -- 4.43699 4.44276 4.46859 4.47492 4.49285 Alpha virt. eigenvalues -- 4.50395 4.51212 4.53187 4.54373 4.55343 Alpha virt. eigenvalues -- 4.56714 4.57248 4.58179 4.58849 4.61217 Alpha virt. eigenvalues -- 4.62711 4.62967 4.64500 4.65796 4.66956 Alpha virt. eigenvalues -- 4.68367 4.68575 4.70765 4.71705 4.74923 Alpha virt. eigenvalues -- 4.76178 4.78651 4.79423 4.79766 4.80375 Alpha virt. eigenvalues -- 4.81328 4.83291 4.84832 4.87231 4.89109 Alpha virt. eigenvalues -- 4.89752 4.92148 4.93027 4.94348 4.97130 Alpha virt. eigenvalues -- 4.99464 5.00621 5.01199 5.02520 5.03962 Alpha virt. eigenvalues -- 5.05249 5.06854 5.07472 5.07869 5.09223 Alpha virt. eigenvalues -- 5.09801 5.10495 5.12570 5.15803 5.16232 Alpha virt. eigenvalues -- 5.18159 5.20142 5.21487 5.21749 5.23739 Alpha virt. eigenvalues -- 5.25157 5.26954 5.27936 5.28708 5.31055 Alpha virt. eigenvalues -- 5.33216 5.33900 5.35585 5.36683 5.38245 Alpha virt. eigenvalues -- 5.39830 5.41920 5.42401 5.43854 5.46851 Alpha virt. eigenvalues -- 5.50429 5.51442 5.53365 5.53846 5.55937 Alpha virt. eigenvalues -- 5.56240 5.57356 5.58537 5.60894 5.64918 Alpha virt. eigenvalues -- 5.66877 5.70645 5.75273 5.79627 5.81674 Alpha virt. eigenvalues -- 5.83653 5.85114 5.86782 5.87815 5.90615 Alpha virt. eigenvalues -- 5.91897 5.92491 5.94716 5.97829 5.98921 Alpha virt. eigenvalues -- 6.02245 6.06201 6.07284 6.09740 6.12249 Alpha virt. eigenvalues -- 6.16567 6.27041 6.34167 6.37799 6.38891 Alpha virt. eigenvalues -- 6.44374 6.49955 6.54869 6.57155 6.58618 Alpha virt. eigenvalues -- 6.59836 6.60668 6.62009 6.66191 6.68199 Alpha virt. eigenvalues -- 6.69768 6.71767 6.75558 6.77433 6.78421 Alpha virt. eigenvalues -- 6.80743 6.86860 6.91795 7.02615 7.04354 Alpha virt. eigenvalues -- 7.06122 7.08348 7.09788 7.11609 7.15736 Alpha virt. eigenvalues -- 7.19086 7.19398 7.23150 7.28590 7.33544 Alpha virt. eigenvalues -- 7.40759 7.45871 7.47397 7.57246 7.59756 Alpha virt. eigenvalues -- 7.73379 7.81767 7.98212 8.00064 8.10491 Alpha virt. eigenvalues -- 8.33625 8.49844 14.47063 15.92721 16.51824 Alpha virt. eigenvalues -- 17.61468 17.63619 18.12890 18.60426 19.13318 Alpha virt. eigenvalues -- 19.64482 Beta occ. eigenvalues -- -19.31170 -19.28546 -19.28180 -10.36177 -10.35587 Beta occ. eigenvalues -- -10.30165 -10.28809 -10.28722 -10.28650 -1.22492 Beta occ. eigenvalues -- -1.15860 -0.97738 -0.90118 -0.86033 -0.80724 Beta occ. eigenvalues -- -0.80457 -0.69785 -0.67473 -0.63086 -0.58152 Beta occ. eigenvalues -- -0.57687 -0.55306 -0.54024 -0.51661 -0.50185 Beta occ. eigenvalues -- -0.49699 -0.48638 -0.48172 -0.47068 -0.46643 Beta occ. eigenvalues -- -0.45464 -0.44495 -0.42313 -0.41264 -0.36918 Beta occ. eigenvalues -- -0.32296 Beta virt. eigenvalues -- -0.03259 0.02789 0.03583 0.03710 0.04302 Beta virt. eigenvalues -- 0.05200 0.05460 0.05705 0.06121 0.06693 Beta virt. eigenvalues -- 0.07487 0.08129 0.08417 0.08900 0.09979 Beta virt. eigenvalues -- 0.10703 0.10916 0.11457 0.11644 0.12095 Beta virt. eigenvalues -- 0.12667 0.13098 0.13410 0.13733 0.14327 Beta virt. eigenvalues -- 0.14551 0.14792 0.15013 0.15525 0.15997 Beta virt. eigenvalues -- 0.16256 0.17032 0.17341 0.17538 0.18190 Beta virt. eigenvalues -- 0.19034 0.19985 0.20142 0.20803 0.21603 Beta virt. eigenvalues -- 0.21956 0.22388 0.22763 0.23404 0.24271 Beta virt. eigenvalues -- 0.24623 0.25017 0.25261 0.25643 0.26116 Beta virt. eigenvalues -- 0.26442 0.26847 0.27247 0.27459 0.28615 Beta virt. eigenvalues -- 0.29188 0.29455 0.29965 0.30030 0.30900 Beta virt. eigenvalues -- 0.31350 0.31966 0.32601 0.33007 0.33357 Beta virt. eigenvalues -- 0.33581 0.34340 0.34813 0.34961 0.35812 Beta virt. eigenvalues -- 0.36443 0.37009 0.37241 0.37658 0.37782 Beta virt. eigenvalues -- 0.38306 0.38624 0.38988 0.39267 0.39534 Beta virt. eigenvalues -- 0.40356 0.40828 0.41102 0.41395 0.42006 Beta virt. eigenvalues -- 0.42439 0.42730 0.43150 0.43326 0.43843 Beta virt. eigenvalues -- 0.44386 0.44688 0.45111 0.45483 0.45956 Beta virt. eigenvalues -- 0.46291 0.46799 0.47645 0.48112 0.48814 Beta virt. eigenvalues -- 0.49354 0.50061 0.50113 0.50785 0.51520 Beta virt. eigenvalues -- 0.51617 0.51754 0.52629 0.52904 0.53258 Beta virt. eigenvalues -- 0.53648 0.54384 0.54672 0.55201 0.55930 Beta virt. eigenvalues -- 0.56532 0.56655 0.57929 0.58233 0.58698 Beta virt. eigenvalues -- 0.59141 0.59464 0.60228 0.61241 0.61995 Beta virt. eigenvalues -- 0.62219 0.62678 0.62909 0.63886 0.64086 Beta virt. eigenvalues -- 0.64244 0.65130 0.65569 0.65759 0.67132 Beta virt. eigenvalues -- 0.67664 0.68658 0.69916 0.70870 0.71114 Beta virt. eigenvalues -- 0.71446 0.72078 0.73503 0.73967 0.74324 Beta virt. eigenvalues -- 0.75205 0.75566 0.75836 0.77387 0.77764 Beta virt. eigenvalues -- 0.78274 0.79112 0.79881 0.80393 0.81139 Beta virt. eigenvalues -- 0.81482 0.82464 0.82761 0.83053 0.83586 Beta virt. eigenvalues -- 0.84184 0.85107 0.85286 0.85987 0.86667 Beta virt. eigenvalues -- 0.87648 0.88059 0.88726 0.89159 0.89472 Beta virt. eigenvalues -- 0.90358 0.91197 0.91312 0.91998 0.92310 Beta virt. eigenvalues -- 0.93354 0.93834 0.94480 0.94822 0.95287 Beta virt. eigenvalues -- 0.96089 0.96393 0.96723 0.98397 0.98681 Beta virt. eigenvalues -- 0.99355 0.99620 0.99845 1.00975 1.01576 Beta virt. eigenvalues -- 1.02297 1.02586 1.03812 1.04257 1.04381 Beta virt. eigenvalues -- 1.05598 1.06149 1.06494 1.07248 1.08272 Beta virt. eigenvalues -- 1.08660 1.08924 1.09616 1.09670 1.10762 Beta virt. eigenvalues -- 1.11542 1.12446 1.13420 1.13715 1.14175 Beta virt. eigenvalues -- 1.14509 1.14894 1.15590 1.17290 1.17963 Beta virt. eigenvalues -- 1.18640 1.19614 1.20226 1.20492 1.20674 Beta virt. eigenvalues -- 1.21617 1.22410 1.23367 1.24199 1.25101 Beta virt. eigenvalues -- 1.25451 1.26038 1.26343 1.27066 1.28243 Beta virt. eigenvalues -- 1.28540 1.29811 1.30281 1.30590 1.31291 Beta virt. eigenvalues -- 1.32932 1.33516 1.34228 1.34788 1.35549 Beta virt. eigenvalues -- 1.36350 1.36613 1.37411 1.38655 1.39495 Beta virt. eigenvalues -- 1.39920 1.40672 1.41015 1.41746 1.42968 Beta virt. eigenvalues -- 1.43614 1.44899 1.45058 1.45987 1.46517 Beta virt. eigenvalues -- 1.47939 1.48727 1.49029 1.49462 1.50903 Beta virt. eigenvalues -- 1.51371 1.52430 1.53126 1.53980 1.54585 Beta virt. eigenvalues -- 1.54628 1.56203 1.56377 1.57337 1.57770 Beta virt. eigenvalues -- 1.58318 1.58643 1.59349 1.59802 1.60455 Beta virt. eigenvalues -- 1.60632 1.61282 1.62552 1.62874 1.63600 Beta virt. eigenvalues -- 1.64347 1.64619 1.65442 1.65826 1.66077 Beta virt. eigenvalues -- 1.66421 1.68060 1.68475 1.69294 1.69706 Beta virt. eigenvalues -- 1.70458 1.71615 1.71839 1.72378 1.73613 Beta virt. eigenvalues -- 1.74595 1.75069 1.75674 1.76494 1.76677 Beta virt. eigenvalues -- 1.77129 1.78378 1.78719 1.79763 1.81000 Beta virt. eigenvalues -- 1.81558 1.81728 1.82714 1.83500 1.83942 Beta virt. eigenvalues -- 1.84814 1.85650 1.86573 1.87509 1.88403 Beta virt. eigenvalues -- 1.89595 1.89795 1.91176 1.91358 1.92616 Beta virt. eigenvalues -- 1.93681 1.95524 1.96040 1.96937 1.97993 Beta virt. eigenvalues -- 1.98351 1.99496 2.00372 2.02463 2.02620 Beta virt. eigenvalues -- 2.03015 2.04111 2.04295 2.05241 2.06802 Beta virt. eigenvalues -- 2.07647 2.09436 2.09567 2.10071 2.10197 Beta virt. eigenvalues -- 2.11018 2.13128 2.13626 2.14243 2.15294 Beta virt. eigenvalues -- 2.16773 2.17800 2.18082 2.19408 2.20493 Beta virt. eigenvalues -- 2.22129 2.22768 2.24334 2.25477 2.25591 Beta virt. eigenvalues -- 2.27868 2.29253 2.29566 2.30069 2.31886 Beta virt. eigenvalues -- 2.34060 2.34741 2.35295 2.36234 2.38456 Beta virt. eigenvalues -- 2.39242 2.41572 2.42707 2.43373 2.44618 Beta virt. eigenvalues -- 2.46017 2.46264 2.46962 2.48502 2.50940 Beta virt. eigenvalues -- 2.53181 2.53908 2.55835 2.57560 2.59587 Beta virt. eigenvalues -- 2.61646 2.63904 2.64985 2.66956 2.67788 Beta virt. eigenvalues -- 2.71601 2.72675 2.73465 2.75781 2.77181 Beta virt. eigenvalues -- 2.79664 2.80721 2.81459 2.83929 2.85488 Beta virt. eigenvalues -- 2.87429 2.89950 2.91294 2.93704 2.96007 Beta virt. eigenvalues -- 2.96565 2.98458 3.00446 3.02876 3.03762 Beta virt. eigenvalues -- 3.04203 3.05989 3.07794 3.10402 3.11028 Beta virt. eigenvalues -- 3.15584 3.17874 3.18532 3.19432 3.22840 Beta virt. eigenvalues -- 3.25209 3.25438 3.26340 3.28211 3.30838 Beta virt. eigenvalues -- 3.32370 3.34318 3.35444 3.36084 3.37440 Beta virt. eigenvalues -- 3.39168 3.39964 3.41923 3.42521 3.43802 Beta virt. eigenvalues -- 3.44708 3.45381 3.46889 3.48802 3.49690 Beta virt. eigenvalues -- 3.51069 3.51128 3.52885 3.53461 3.55274 Beta virt. eigenvalues -- 3.56086 3.57067 3.58136 3.58729 3.59034 Beta virt. eigenvalues -- 3.60265 3.60781 3.63053 3.63494 3.64632 Beta virt. eigenvalues -- 3.65423 3.65748 3.67280 3.67516 3.68715 Beta virt. eigenvalues -- 3.69820 3.70378 3.71673 3.71853 3.74586 Beta virt. eigenvalues -- 3.74782 3.76365 3.77624 3.78222 3.80298 Beta virt. eigenvalues -- 3.81236 3.81862 3.83750 3.84446 3.85319 Beta virt. eigenvalues -- 3.87530 3.88583 3.88943 3.89864 3.91799 Beta virt. eigenvalues -- 3.92938 3.94235 3.95451 3.96866 3.97475 Beta virt. eigenvalues -- 3.98265 3.99135 4.00273 4.00958 4.01421 Beta virt. eigenvalues -- 4.02193 4.04156 4.04871 4.06426 4.07756 Beta virt. eigenvalues -- 4.07913 4.10543 4.11816 4.12995 4.13862 Beta virt. eigenvalues -- 4.15029 4.16173 4.17017 4.18432 4.19824 Beta virt. eigenvalues -- 4.20936 4.23534 4.24212 4.25255 4.26270 Beta virt. eigenvalues -- 4.26986 4.29111 4.30918 4.31557 4.33413 Beta virt. eigenvalues -- 4.34232 4.35438 4.37345 4.38229 4.40819 Beta virt. eigenvalues -- 4.41843 4.43941 4.44479 4.47023 4.47811 Beta virt. eigenvalues -- 4.49460 4.50708 4.51320 4.53410 4.54564 Beta virt. eigenvalues -- 4.55637 4.56855 4.57413 4.58334 4.59084 Beta virt. eigenvalues -- 4.61385 4.62843 4.63172 4.64663 4.65984 Beta virt. eigenvalues -- 4.67122 4.68545 4.68817 4.70903 4.71854 Beta virt. eigenvalues -- 4.75170 4.76328 4.79013 4.79669 4.79810 Beta virt. eigenvalues -- 4.80785 4.81504 4.83416 4.85044 4.87538 Beta virt. eigenvalues -- 4.89379 4.89942 4.92295 4.93246 4.94486 Beta virt. eigenvalues -- 4.97382 4.99632 5.00904 5.01649 5.02698 Beta virt. eigenvalues -- 5.04111 5.05308 5.07066 5.07740 5.07982 Beta virt. eigenvalues -- 5.09457 5.10038 5.10638 5.12704 5.15928 Beta virt. eigenvalues -- 5.16368 5.18447 5.20331 5.21693 5.21901 Beta virt. eigenvalues -- 5.23923 5.25419 5.27108 5.28047 5.28805 Beta virt. eigenvalues -- 5.31217 5.33429 5.34152 5.35766 5.36887 Beta virt. eigenvalues -- 5.38369 5.39937 5.42031 5.42683 5.44017 Beta virt. eigenvalues -- 5.46958 5.50547 5.51669 5.53507 5.54037 Beta virt. eigenvalues -- 5.56189 5.56436 5.57643 5.58689 5.61007 Beta virt. eigenvalues -- 5.65115 5.67077 5.70925 5.75813 5.80001 Beta virt. eigenvalues -- 5.81896 5.84586 5.85267 5.86983 5.88100 Beta virt. eigenvalues -- 5.90840 5.91977 5.92731 5.94907 5.98001 Beta virt. eigenvalues -- 5.99119 6.02408 6.06303 6.07434 6.10004 Beta virt. eigenvalues -- 6.12437 6.17002 6.27769 6.34702 6.38251 Beta virt. eigenvalues -- 6.40075 6.44764 6.51073 6.55062 6.57345 Beta virt. eigenvalues -- 6.58743 6.60371 6.61165 6.62340 6.67065 Beta virt. eigenvalues -- 6.68953 6.70714 6.72406 6.76051 6.77783 Beta virt. eigenvalues -- 6.78995 6.81199 6.87584 6.93723 7.03294 Beta virt. eigenvalues -- 7.04854 7.07743 7.09332 7.10268 7.13337 Beta virt. eigenvalues -- 7.16756 7.19876 7.20796 7.23645 7.29607 Beta virt. eigenvalues -- 7.35357 7.42676 7.46661 7.48756 7.58506 Beta virt. eigenvalues -- 7.61867 7.73868 7.82723 7.98612 8.01712 Beta virt. eigenvalues -- 8.12503 8.33882 8.50355 14.48479 15.93023 Beta virt. eigenvalues -- 16.52173 17.61568 17.63957 18.12907 18.60469 Beta virt. eigenvalues -- 19.13902 19.64515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.182665 0.437785 0.519107 0.419777 -0.854167 -0.018810 2 H 0.437785 0.400397 -0.006277 -0.023429 -0.060480 -0.007530 3 H 0.519107 -0.006277 0.420784 -0.002735 -0.123127 -0.040348 4 H 0.419777 -0.023429 -0.002735 0.426379 -0.031070 0.000566 5 C -0.854167 -0.060480 -0.123127 -0.031070 6.809274 -0.648168 6 C -0.018810 -0.007530 -0.040348 0.000566 -0.648168 7.251213 7 H 0.007951 -0.017078 0.007856 0.005363 0.107462 0.086608 8 H -0.115694 0.002521 -0.034798 -0.008893 -0.193960 0.589519 9 C -0.053342 0.010413 -0.001416 -0.004524 0.196741 -0.402763 10 H 0.007845 0.001467 0.001824 -0.003284 -0.026207 -0.125778 11 C -0.003819 0.001640 -0.003212 0.000032 -0.058240 -0.016723 12 H 0.001786 0.000181 -0.000118 0.000056 -0.000233 -0.030858 13 H 0.000365 0.000122 -0.000148 -0.000054 -0.011558 0.020763 14 H -0.000690 -0.000226 -0.000411 0.000508 0.005806 -0.004540 15 C -0.119072 -0.012502 0.005315 -0.037697 -0.550950 -0.002989 16 H 0.051925 0.001020 0.005080 0.002418 -0.053539 -0.063582 17 H -0.014080 -0.000643 -0.002082 -0.001841 0.082913 -0.005935 18 H -0.065586 0.000222 -0.006030 -0.020087 -0.139380 0.044181 19 O 0.060754 -0.001563 0.022249 0.008536 -0.709929 0.190019 20 O -0.004532 0.001753 -0.005253 -0.002137 -0.067942 0.135324 21 O 0.005616 -0.000535 0.000099 0.000574 -0.002281 0.172264 22 H -0.013683 -0.001217 -0.000666 -0.000405 -0.011655 -0.068293 7 8 9 10 11 12 1 C 0.007951 -0.115694 -0.053342 0.007845 -0.003819 0.001786 2 H -0.017078 0.002521 0.010413 0.001467 0.001640 0.000181 3 H 0.007856 -0.034798 -0.001416 0.001824 -0.003212 -0.000118 4 H 0.005363 -0.008893 -0.004524 -0.003284 0.000032 0.000056 5 C 0.107462 -0.193960 0.196741 -0.026207 -0.058240 -0.000233 6 C 0.086608 0.589519 -0.402763 -0.125778 -0.016723 -0.030858 7 H 0.578671 -0.097164 -0.005662 -0.001026 -0.027944 -0.002795 8 H -0.097164 0.595057 -0.065609 0.011111 0.012394 -0.003463 9 C -0.005662 -0.065609 6.255438 0.287790 -0.544181 -0.002256 10 H -0.001026 0.011111 0.287790 0.610447 -0.122976 0.003080 11 C -0.027944 0.012394 -0.544181 -0.122976 6.595353 0.399995 12 H -0.002795 -0.003463 -0.002256 0.003080 0.399995 0.371123 13 H -0.002233 0.000275 -0.095196 -0.041327 0.471826 -0.008219 14 H -0.000986 0.000009 -0.056703 -0.016393 0.431781 0.000006 15 C 0.019726 0.028806 -0.034076 -0.015882 -0.003750 -0.000794 16 H 0.013075 -0.012650 -0.015913 -0.011168 -0.001980 0.000008 17 H -0.018189 0.005602 0.007172 0.000752 0.001339 0.000020 18 H -0.001769 0.006435 -0.004194 0.000852 0.000361 -0.000072 19 O -0.012205 0.032860 0.092689 0.076331 -0.006929 0.000427 20 O -0.008013 0.016187 -0.329088 0.015978 0.007168 -0.000146 21 O -0.034603 -0.002032 -0.469651 -0.005707 0.008073 0.001091 22 H 0.020648 0.009273 0.064775 0.025260 -0.014474 -0.003489 13 14 15 16 17 18 1 C 0.000365 -0.000690 -0.119072 0.051925 -0.014080 -0.065586 2 H 0.000122 -0.000226 -0.012502 0.001020 -0.000643 0.000222 3 H -0.000148 -0.000411 0.005315 0.005080 -0.002082 -0.006030 4 H -0.000054 0.000508 -0.037697 0.002418 -0.001841 -0.020087 5 C -0.011558 0.005806 -0.550950 -0.053539 0.082913 -0.139380 6 C 0.020763 -0.004540 -0.002989 -0.063582 -0.005935 0.044181 7 H -0.002233 -0.000986 0.019726 0.013075 -0.018189 -0.001769 8 H 0.000275 0.000009 0.028806 -0.012650 0.005602 0.006435 9 C -0.095196 -0.056703 -0.034076 -0.015913 0.007172 -0.004194 10 H -0.041327 -0.016393 -0.015882 -0.011168 0.000752 0.000852 11 C 0.471826 0.431781 -0.003750 -0.001980 0.001339 0.000361 12 H -0.008219 0.000006 -0.000794 0.000008 0.000020 -0.000072 13 H 0.381233 0.015849 0.000826 -0.000099 -0.000107 0.000138 14 H 0.015849 0.354701 -0.000288 -0.000302 -0.000164 -0.000101 15 C 0.000826 -0.000288 6.718043 0.355388 0.291160 0.585131 16 H -0.000099 -0.000302 0.355388 0.459986 -0.010991 -0.048563 17 H -0.000107 -0.000164 0.291160 -0.010991 0.378157 -0.004045 18 H 0.000138 -0.000101 0.585131 -0.048563 -0.004045 0.479983 19 O 0.000969 -0.002450 0.113847 -0.013158 -0.012606 0.005356 20 O -0.000535 -0.001646 -0.016484 0.004914 -0.002977 0.002178 21 O 0.027379 0.000319 0.002074 -0.004251 -0.002117 0.000277 22 H -0.005085 0.000782 0.048127 -0.033493 -0.001267 0.004778 19 20 21 22 1 C 0.060754 -0.004532 0.005616 -0.013683 2 H -0.001563 0.001753 -0.000535 -0.001217 3 H 0.022249 -0.005253 0.000099 -0.000666 4 H 0.008536 -0.002137 0.000574 -0.000405 5 C -0.709929 -0.067942 -0.002281 -0.011655 6 C 0.190019 0.135324 0.172264 -0.068293 7 H -0.012205 -0.008013 -0.034603 0.020648 8 H 0.032860 0.016187 -0.002032 0.009273 9 C 0.092689 -0.329088 -0.469651 0.064775 10 H 0.076331 0.015978 -0.005707 0.025260 11 C -0.006929 0.007168 0.008073 -0.014474 12 H 0.000427 -0.000146 0.001091 -0.003489 13 H 0.000969 -0.000535 0.027379 -0.005085 14 H -0.002450 -0.001646 0.000319 0.000782 15 C 0.113847 -0.016484 0.002074 0.048127 16 H -0.013158 0.004914 -0.004251 -0.033493 17 H -0.012606 -0.002977 -0.002117 -0.001267 18 H 0.005356 0.002178 0.000277 0.004778 19 O 9.035334 -0.264561 -0.000126 0.005615 20 O -0.264561 9.082858 0.019650 -0.003791 21 O -0.000126 0.019650 9.033408 0.087517 22 H 0.005615 -0.003791 0.087517 0.741764 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.029740 -0.004564 0.002396 0.004370 -0.043194 0.007760 2 H -0.004564 0.000231 0.000196 -0.000323 0.008484 -0.003604 3 H 0.002396 0.000196 -0.000066 -0.000137 -0.004815 0.001749 4 H 0.004370 -0.000323 -0.000137 0.000176 -0.008926 0.002751 5 C -0.043194 0.008484 -0.004815 -0.008926 0.109388 -0.024336 6 C 0.007760 -0.003604 0.001749 0.002751 -0.024336 0.013530 7 H -0.002524 0.000626 -0.000461 -0.000360 0.005797 0.006212 8 H 0.002102 -0.000956 0.000158 0.000631 -0.014842 0.010561 9 C -0.015786 0.000555 -0.001429 -0.001115 0.045521 -0.071647 10 H 0.000403 -0.000084 -0.000153 0.000077 -0.007337 0.006301 11 C 0.001338 -0.000106 0.000411 0.000051 0.003560 -0.000775 12 H -0.000241 -0.000026 -0.000001 -0.000011 0.000795 0.000366 13 H 0.000202 -0.000001 0.000016 0.000016 0.000066 -0.001558 14 H -0.000053 0.000050 -0.000019 -0.000047 0.000206 0.000834 15 C 0.000528 0.000018 0.000007 -0.000568 -0.005308 0.016485 16 H 0.001689 -0.000008 0.000114 0.000196 -0.005978 0.001232 17 H 0.000440 -0.000146 0.000080 0.000092 -0.003890 0.000487 18 H -0.002000 -0.000078 -0.000092 -0.000216 0.003883 -0.000699 19 O 0.005697 -0.000767 0.000301 0.001911 -0.010169 -0.010760 20 O 0.009037 -0.000377 0.000556 0.000888 -0.008391 0.036743 21 O 0.000456 -0.000073 0.000039 0.000053 -0.002006 0.003874 22 H -0.000029 0.000097 -0.000020 -0.000056 -0.001236 0.003789 7 8 9 10 11 12 1 C -0.002524 0.002102 -0.015786 0.000403 0.001338 -0.000241 2 H 0.000626 -0.000956 0.000555 -0.000084 -0.000106 -0.000026 3 H -0.000461 0.000158 -0.001429 -0.000153 0.000411 -0.000001 4 H -0.000360 0.000631 -0.001115 0.000077 0.000051 -0.000011 5 C 0.005797 -0.014842 0.045521 -0.007337 0.003560 0.000795 6 C 0.006212 0.010561 -0.071647 0.006301 -0.000775 0.000366 7 H 0.004955 -0.002714 0.001627 -0.002395 0.003790 0.000742 8 H -0.002714 0.005157 -0.008180 0.001900 -0.003759 -0.000230 9 C 0.001627 -0.008180 0.762304 0.007438 -0.005334 -0.003127 10 H -0.002395 0.001900 0.007438 -0.096900 0.015835 -0.001850 11 C 0.003790 -0.003759 -0.005334 0.015835 -0.024817 0.008151 12 H 0.000742 -0.000230 -0.003127 -0.001850 0.008151 0.010017 13 H -0.000137 0.000044 0.000337 0.004057 -0.003300 -0.000761 14 H 0.000008 0.000027 -0.004158 0.001343 -0.001558 0.000105 15 C -0.003955 0.002307 -0.019622 0.000545 0.001956 -0.000256 16 H -0.000414 0.000148 -0.002570 -0.000507 0.000565 -0.000091 17 H -0.000193 0.000080 -0.001913 0.000200 -0.000069 -0.000033 18 H 0.000063 0.000006 0.001821 -0.000465 -0.000143 0.000012 19 O 0.001268 -0.002687 0.045112 0.001224 -0.004214 0.000135 20 O -0.001495 0.007037 -0.182150 -0.039238 0.005900 -0.000284 21 O -0.000251 0.000409 -0.061832 0.003012 0.003130 0.001126 22 H -0.000747 -0.000029 -0.005916 0.001814 0.000912 0.000213 13 14 15 16 17 18 1 C 0.000202 -0.000053 0.000528 0.001689 0.000440 -0.002000 2 H -0.000001 0.000050 0.000018 -0.000008 -0.000146 -0.000078 3 H 0.000016 -0.000019 0.000007 0.000114 0.000080 -0.000092 4 H 0.000016 -0.000047 -0.000568 0.000196 0.000092 -0.000216 5 C 0.000066 0.000206 -0.005308 -0.005978 -0.003890 0.003883 6 C -0.001558 0.000834 0.016485 0.001232 0.000487 -0.000699 7 H -0.000137 0.000008 -0.003955 -0.000414 -0.000193 0.000063 8 H 0.000044 0.000027 0.002307 0.000148 0.000080 0.000006 9 C 0.000337 -0.004158 -0.019622 -0.002570 -0.001913 0.001821 10 H 0.004057 0.001343 0.000545 -0.000507 0.000200 -0.000465 11 C -0.003300 -0.001558 0.001956 0.000565 -0.000069 -0.000143 12 H -0.000761 0.000105 -0.000256 -0.000091 -0.000033 0.000012 13 H 0.001819 0.000566 0.000301 0.000129 0.000026 -0.000025 14 H 0.000566 0.001582 0.000103 0.000038 -0.000002 -0.000001 15 C 0.000301 0.000103 0.000390 -0.000787 0.001973 -0.000082 16 H 0.000129 0.000038 -0.000787 0.004580 0.001020 -0.001779 17 H 0.000026 -0.000002 0.001973 0.001020 -0.001056 0.000210 18 H -0.000025 -0.000001 -0.000082 -0.001779 0.000210 0.001165 19 O -0.000428 -0.000831 -0.006393 0.001301 -0.000148 -0.001441 20 O 0.000856 0.001895 0.006936 -0.000752 0.001146 0.000172 21 O -0.000603 0.000536 0.001899 0.000034 0.000034 -0.000185 22 H 0.000133 -0.000017 0.000671 0.000022 0.000281 0.000035 19 20 21 22 1 C 0.005697 0.009037 0.000456 -0.000029 2 H -0.000767 -0.000377 -0.000073 0.000097 3 H 0.000301 0.000556 0.000039 -0.000020 4 H 0.001911 0.000888 0.000053 -0.000056 5 C -0.010169 -0.008391 -0.002006 -0.001236 6 C -0.010760 0.036743 0.003874 0.003789 7 H 0.001268 -0.001495 -0.000251 -0.000747 8 H -0.002687 0.007037 0.000409 -0.000029 9 C 0.045112 -0.182150 -0.061832 -0.005916 10 H 0.001224 -0.039238 0.003012 0.001814 11 C -0.004214 0.005900 0.003130 0.000912 12 H 0.000135 -0.000284 0.001126 0.000213 13 H -0.000428 0.000856 -0.000603 0.000133 14 H -0.000831 0.001895 0.000536 -0.000017 15 C -0.006393 0.006936 0.001899 0.000671 16 H 0.001301 -0.000752 0.000034 0.000022 17 H -0.000148 0.001146 0.000034 0.000281 18 H -0.001441 0.000172 -0.000185 0.000035 19 O 0.109717 -0.056410 -0.002712 0.000059 20 O -0.056410 0.633096 0.013925 -0.000720 21 O -0.002712 0.013925 0.111740 0.008090 22 H 0.000059 -0.000720 0.008090 -0.012440 Mulliken charges and spin densities: 1 2 1 C -1.432103 -0.002234 2 H 0.273959 -0.000855 3 H 0.244306 -0.001173 4 H 0.271948 -0.000547 5 C 2.340691 0.037276 6 C -1.054139 -0.000705 7 H 0.382308 0.009440 8 H 0.224215 -0.002830 9 C 1.169555 0.479935 10 H 0.327010 -0.104780 11 C -1.125735 0.001523 12 H 0.274673 0.014751 13 H 0.244816 0.001756 14 H 0.275137 0.000605 15 C -1.373959 -0.002855 16 H 0.375876 -0.001818 17 H 0.309929 -0.001382 18 H 0.159934 0.000160 19 O -0.621459 0.069766 20 O -0.578906 0.428369 21 O -0.837040 0.080694 22 H 0.148981 -0.005096 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.641889 -0.004809 5 C 2.340691 0.037276 6 C -0.447616 0.005906 9 C 1.169555 0.479935 11 C -0.331109 0.018634 15 C -0.528220 -0.005894 19 O -0.621459 0.069766 20 O -0.251896 0.323589 21 O -0.688059 0.075598 APT charges: 1 1 C 0.025183 2 H 0.001874 3 H 0.002172 4 H 0.000851 5 C 0.423187 6 C -0.159257 7 H 0.009285 8 H -0.002992 9 C 0.821014 10 H -0.240980 11 C -0.016814 12 H -0.032381 13 H 0.010131 14 H 0.015978 15 C -0.031063 16 H 0.004427 17 H 0.005061 18 H 0.003071 19 O -0.453716 20 O 0.067470 21 O -0.703021 22 H 0.250519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030079 5 C 0.423187 6 C -0.152964 9 C 0.821014 11 C -0.023086 15 C -0.018503 19 O -0.453716 20 O -0.173510 21 O -0.452502 Electronic spatial extent (au): = 1283.8453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6528 Y= -0.6856 Z= -3.1751 Tot= 3.3132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0852 YY= -54.0646 ZZ= -61.0559 XY= -3.0683 XZ= 3.7233 YZ= -0.9435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9834 YY= 3.0040 ZZ= -3.9874 XY= -3.0683 XZ= 3.7233 YZ= -0.9435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9221 YYY= 6.9807 ZZZ= -6.0209 XYY= -0.3842 XXY= -5.6648 XXZ= 6.9556 XZZ= 2.5137 YZZ= 1.3192 YYZ= -0.2278 XYZ= 0.4250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.0515 YYYY= -340.6283 ZZZZ= -335.8196 XXXY= -13.7334 XXXZ= 3.2736 YYYX= 11.5062 YYYZ= -9.6112 ZZZX= -2.3148 ZZZY= -5.1314 XXYY= -231.2951 XXZZ= -222.8765 YYZZ= -113.2974 XXYZ= 7.7965 YYXZ= -4.2592 ZZXY= 0.6993 N-N= 5.192940387805D+02 E-N=-2.118713809914D+03 KE= 4.593027862733D+02 Exact polarizability: 114.349 -1.550 85.106 -6.631 1.590 88.452 Approx polarizability: 108.428 2.122 93.607 -7.580 2.075 102.703 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00201 -2.26196 -0.80712 -0.75451 2 H(1) -0.00020 -0.90862 -0.32422 -0.30308 3 H(1) -0.00003 -0.11240 -0.04011 -0.03749 4 H(1) -0.00009 -0.40918 -0.14600 -0.13649 5 C(13) -0.00186 -2.08548 -0.74415 -0.69564 6 C(13) 0.02215 24.90156 8.88549 8.30627 7 H(1) 0.01041 46.52658 16.60184 15.51960 8 H(1) 0.00033 1.45808 0.52028 0.48636 9 C(13) 0.08356 93.94154 33.52068 31.33553 10 H(1) -0.01254 -56.05981 -20.00353 -18.69954 11 C(13) 0.00408 4.58712 1.63680 1.53010 12 H(1) 0.01202 53.74694 19.17825 17.92805 13 H(1) 0.00184 8.21068 2.92977 2.73879 14 H(1) 0.00127 5.67350 2.02445 1.89248 15 C(13) 0.00055 0.61353 0.21892 0.20465 16 H(1) -0.00007 -0.29601 -0.10562 -0.09874 17 H(1) -0.00014 -0.62399 -0.22265 -0.20814 18 H(1) 0.00026 1.16047 0.41408 0.38709 19 O(17) 0.01929 -11.69447 -4.17288 -3.90085 20 O(17) 0.04948 -29.99629 -10.70342 -10.00569 21 O(17) 0.00809 -4.90695 -1.75092 -1.63678 22 H(1) -0.00076 -3.41241 -1.21763 -1.13826 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001212 -0.001591 0.000379 2 Atom 0.001371 -0.001545 0.000174 3 Atom 0.000846 0.000306 -0.001152 4 Atom 0.002977 -0.001994 -0.000983 5 Atom 0.011482 -0.021334 0.009853 6 Atom -0.008742 -0.002670 0.011412 7 Atom -0.002496 -0.002975 0.005471 8 Atom -0.003229 0.004707 -0.001477 9 Atom -0.219048 -0.209442 0.428490 10 Atom 0.017898 -0.093742 0.075843 11 Atom 0.013052 0.001559 -0.014611 12 Atom 0.001241 -0.000630 -0.000611 13 Atom 0.011000 -0.006315 -0.004685 14 Atom -0.003167 0.007612 -0.004445 15 Atom -0.001069 0.001197 -0.000128 16 Atom -0.001652 0.001940 -0.000288 17 Atom 0.000285 -0.001509 0.001224 18 Atom 0.002356 -0.001375 -0.000981 19 Atom 0.226531 -0.114723 -0.111807 20 Atom 0.566956 -0.559637 -0.007319 21 Atom -0.180676 -0.191539 0.372214 22 Atom -0.002037 0.001695 0.000343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001538 0.001920 0.001843 2 Atom 0.001187 0.002076 0.001072 3 Atom 0.003047 0.001273 0.001890 4 Atom 0.001505 0.002065 0.000634 5 Atom -0.006038 -0.018701 0.011298 6 Atom 0.004503 0.006789 0.024359 7 Atom 0.002341 0.004554 0.001424 8 Atom 0.005652 0.001420 0.005804 9 Atom -0.085730 -0.235606 0.261275 10 Atom -0.040945 -0.141840 0.053048 11 Atom -0.022331 -0.006320 0.004355 12 Atom -0.006072 -0.002892 0.002595 13 Atom -0.003966 0.003586 -0.000771 14 Atom -0.007753 0.001178 -0.004085 15 Atom -0.005315 0.004205 -0.005432 16 Atom -0.005192 0.001879 -0.005696 17 Atom -0.002076 0.002460 -0.001936 18 Atom -0.002937 0.002411 -0.001771 19 Atom -0.272032 -0.199885 0.091073 20 Atom -0.804763 -1.243258 0.644975 21 Atom -0.040967 -0.130786 0.133301 22 Atom -0.013531 0.005982 -0.011905 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -0.368 -0.131 -0.123 -0.1291 0.8865 -0.4443 1 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 0.7141 -0.2278 -0.6619 Bcc 0.0038 0.509 0.182 0.170 0.6880 0.4028 0.6037 Baa -0.0021 -1.110 -0.396 -0.370 -0.1210 0.9351 -0.3332 2 H(1) Bbb -0.0014 -0.727 -0.259 -0.242 -0.6437 0.1816 0.7434 Bcc 0.0034 1.837 0.655 0.613 0.7557 0.3044 0.5799 Baa -0.0028 -1.496 -0.534 -0.499 -0.4412 0.7404 -0.5071 3 H(1) Bbb -0.0017 -0.909 -0.325 -0.303 -0.6003 0.1766 0.7800 Bcc 0.0045 2.406 0.858 0.802 0.6671 0.6486 0.3666 Baa -0.0024 -1.291 -0.461 -0.431 -0.2364 0.9677 -0.0876 4 H(1) Bbb -0.0019 -0.994 -0.355 -0.332 -0.3893 -0.0117 0.9210 Bcc 0.0043 2.285 0.815 0.762 0.8903 0.2518 0.3795 Baa -0.0250 -3.354 -1.197 -1.119 -0.0009 0.9511 -0.3088 5 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 0.7251 0.2133 0.6547 Bcc 0.0322 4.318 1.541 1.440 -0.6886 0.2234 0.6899 Baa -0.0210 -2.819 -1.006 -0.940 0.0438 0.7943 -0.6060 6 C(13) Bbb -0.0104 -1.392 -0.497 -0.464 0.9791 -0.1547 -0.1321 Bcc 0.0314 4.210 1.502 1.404 0.1987 0.5875 0.7844 Baa -0.0056 -2.998 -1.070 -1.000 0.7879 -0.5622 -0.2513 7 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.4434 0.8012 -0.4019 Bcc 0.0080 4.275 1.526 1.426 0.4273 0.2052 0.8805 Baa -0.0068 -3.644 -1.300 -1.216 0.7149 -0.5605 0.4181 8 H(1) Bbb -0.0037 -1.952 -0.697 -0.651 -0.5866 -0.1552 0.7949 Bcc 0.0105 5.596 1.997 1.867 0.3807 0.8135 0.4397 Baa -0.3031 -40.668 -14.511 -13.565 0.1835 0.9430 -0.2777 9 C(13) Bbb -0.2956 -39.672 -14.156 -13.233 0.9383 -0.0838 0.3355 Bcc 0.5987 80.341 28.668 26.799 -0.2931 0.3221 0.9002 Baa -0.1090 -58.142 -20.746 -19.394 0.0124 0.9636 -0.2670 10 H(1) Bbb -0.0976 -52.080 -18.583 -17.372 0.7875 0.1551 0.5965 Bcc 0.2066 110.222 39.330 36.766 -0.6162 0.2177 0.7569 Baa -0.0162 -2.180 -0.778 -0.727 0.4970 0.4405 0.7476 11 C(13) Bbb -0.0154 -2.065 -0.737 -0.689 0.3790 0.6648 -0.6437 Bcc 0.0316 4.245 1.515 1.416 0.7806 -0.6033 -0.1635 Baa -0.0058 -3.116 -1.112 -1.039 0.6457 0.7633 -0.0217 12 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 0.3218 -0.2463 0.9142 Bcc 0.0082 4.358 1.555 1.454 0.6925 -0.5973 -0.4047 Baa -0.0072 -3.831 -1.367 -1.278 0.2143 0.9767 -0.0063 13 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.2010 0.0504 0.9783 Bcc 0.0126 6.745 2.407 2.250 0.9559 -0.2084 0.2071 Baa -0.0075 -4.027 -1.437 -1.343 0.7883 0.4998 0.3588 14 H(1) Bbb -0.0051 -2.739 -0.977 -0.914 -0.4290 0.0284 0.9029 Bcc 0.0127 6.765 2.414 2.257 -0.4411 0.8656 -0.2368 Baa -0.0054 -0.724 -0.258 -0.241 0.7021 0.6948 0.1561 15 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 -0.4884 0.3103 0.8156 Bcc 0.0101 1.356 0.484 0.452 -0.5182 0.6488 -0.5572 Baa -0.0063 -3.367 -1.201 -1.123 0.5690 0.6787 0.4644 16 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 -0.6947 0.0945 0.7130 Bcc 0.0092 4.901 1.749 1.635 -0.4400 0.7283 -0.5253 Baa -0.0029 -1.552 -0.554 -0.518 0.4668 0.8745 0.1319 17 H(1) Bbb -0.0017 -0.885 -0.316 -0.295 -0.6528 0.2402 0.7184 Bcc 0.0046 2.437 0.870 0.813 0.5966 -0.4215 0.6830 Baa -0.0032 -1.682 -0.600 -0.561 0.2998 0.8748 0.3807 18 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 -0.5440 -0.1711 0.8215 Bcc 0.0054 2.860 1.021 0.954 0.7837 -0.4533 0.4245 Baa -0.2687 19.445 6.939 6.486 0.5328 0.8218 0.2017 19 O(17) Bbb -0.1921 13.900 4.960 4.636 0.2040 -0.3561 0.9119 Bcc 0.4608 -33.345 -11.898 -11.123 0.8213 -0.4447 -0.3574 Baa -0.9969 72.133 25.739 24.061 0.5526 -0.1824 0.8132 20 O(17) Bbb -0.9785 70.803 25.264 23.617 0.4117 0.9081 -0.0760 Bcc 1.9754 -142.937 -51.003 -47.679 0.7246 -0.3768 -0.5770 Baa -0.2285 16.534 5.900 5.515 0.5239 0.8485 -0.0742 21 O(17) Bbb -0.2041 14.767 5.269 4.926 0.8235 -0.4824 0.2985 Bcc 0.4326 -31.301 -11.169 -10.441 -0.2175 0.2175 0.9515 Baa -0.0150 -7.997 -2.853 -2.667 0.6067 0.7249 0.3262 22 H(1) Bbb -0.0065 -3.466 -1.237 -1.156 -0.6007 0.1493 0.7854 Bcc 0.0215 11.462 4.090 3.823 -0.5207 0.6725 -0.5260 --------------------------------------------------------------------------------- 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 ----1778.9702 -10.5422 0.0008 0.0011 0.0012 6.4521 Low frequencies --- 9.9144 91.0578 107.5870 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.0218839 12.0844563 22.2341060 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 -- -1778.9697 91.0274 107.5813 Red. masses -- 1.1257 2.6190 3.2552 Frc consts -- 2.0989 0.0128 0.0222 IR Inten -- 1215.3901 1.1302 0.9019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.01 -0.05 0.11 -0.07 2 1 0.00 0.00 0.00 0.02 -0.07 0.01 -0.04 0.20 -0.07 3 1 0.00 0.00 0.00 0.08 -0.04 0.02 -0.13 0.07 -0.15 4 1 0.00 0.00 0.00 0.01 -0.10 0.02 -0.02 0.15 -0.05 5 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 6 6 0.00 -0.01 -0.01 -0.01 0.12 -0.10 0.00 -0.08 0.03 7 1 -0.02 -0.01 0.00 -0.03 0.28 -0.07 -0.02 -0.20 0.01 8 1 -0.01 -0.01 -0.01 0.02 0.10 -0.27 0.01 -0.06 0.16 9 6 -0.02 0.01 0.06 0.00 0.06 -0.03 -0.02 0.04 -0.04 10 1 0.70 -0.23 -0.67 -0.02 0.14 -0.07 -0.04 0.10 -0.06 11 6 0.00 -0.01 -0.01 -0.12 -0.04 0.15 0.01 0.14 0.15 12 1 0.01 0.00 0.00 -0.07 -0.17 0.22 0.07 0.00 0.23 13 1 -0.01 0.00 0.00 -0.12 -0.08 0.18 -0.03 0.27 0.09 14 1 0.00 0.00 0.00 -0.27 0.05 0.19 0.04 0.23 0.29 15 6 0.00 0.00 0.00 -0.11 0.00 0.09 0.14 0.03 0.08 16 1 0.00 0.00 0.00 0.01 0.00 -0.12 0.18 -0.04 0.13 17 1 0.00 0.00 0.00 -0.40 -0.01 0.09 0.17 0.08 0.08 18 1 0.00 0.00 0.00 0.00 -0.01 0.36 0.15 0.09 0.06 19 8 0.02 0.01 0.01 0.07 -0.07 -0.02 -0.01 -0.09 0.00 20 8 -0.06 -0.01 0.02 -0.01 0.03 -0.02 -0.02 -0.11 0.07 21 8 0.01 0.01 -0.01 0.15 -0.02 -0.08 -0.07 -0.02 -0.22 22 1 0.01 0.01 0.01 0.22 0.01 -0.21 -0.09 -0.14 -0.44 4 5 6 A A A Frequencies -- 210.4664 216.3817 246.9990 Red. masses -- 1.0796 1.1135 1.3210 Frc consts -- 0.0282 0.0307 0.0475 IR Inten -- 0.8790 0.3825 0.9334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.03 0.02 0.03 -0.04 0.05 -0.03 2 1 -0.38 0.38 0.08 0.01 -0.08 0.03 -0.22 0.30 0.00 3 1 0.17 -0.10 -0.38 -0.10 0.04 0.14 0.00 -0.03 -0.29 4 1 0.10 -0.24 0.47 -0.03 0.11 -0.03 0.04 -0.04 0.20 5 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 6 6 0.00 0.00 -0.02 -0.01 -0.02 -0.03 0.02 -0.04 0.02 7 1 0.00 0.02 -0.02 -0.02 0.02 -0.03 0.04 -0.07 0.01 8 1 0.01 0.00 -0.03 -0.02 -0.02 -0.06 0.01 -0.04 0.04 9 6 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 0.03 10 1 0.01 0.00 -0.02 0.00 -0.03 -0.02 0.00 -0.02 0.03 11 6 -0.01 0.00 0.04 0.02 0.03 0.03 0.06 0.01 -0.02 12 1 0.08 0.06 0.06 0.41 0.45 0.02 -0.01 -0.02 -0.03 13 1 -0.07 -0.02 0.15 -0.22 -0.06 0.51 0.09 0.08 -0.12 14 1 -0.06 -0.03 -0.04 -0.07 -0.24 -0.39 0.15 0.03 0.06 15 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.01 -0.02 0.02 16 1 -0.13 0.00 0.16 0.08 -0.01 -0.10 0.21 -0.01 -0.35 17 1 0.23 0.03 -0.03 -0.10 -0.03 0.00 -0.47 -0.11 0.02 18 1 -0.11 -0.07 -0.24 0.07 0.04 0.10 0.19 0.07 0.44 19 8 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.01 20 8 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.04 0.06 -0.05 21 8 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.05 22 1 0.02 0.04 0.07 -0.02 -0.01 0.02 -0.03 -0.07 -0.06 7 8 9 A A A Frequencies -- 256.8831 286.6622 307.1455 Red. masses -- 2.5936 3.4844 2.9015 Frc consts -- 0.1008 0.1687 0.1613 IR Inten -- 0.5951 7.1320 2.3879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.16 0.03 0.03 -0.09 0.05 -0.05 -0.01 2 1 -0.19 -0.18 0.16 0.18 0.00 -0.10 0.03 0.04 -0.01 3 1 -0.21 0.08 0.37 -0.06 0.03 -0.04 0.09 -0.08 -0.11 4 1 -0.03 0.24 0.16 -0.02 0.08 -0.23 0.05 -0.12 0.04 5 6 0.01 -0.03 -0.05 0.03 -0.02 -0.01 0.04 -0.07 0.04 6 6 0.00 0.00 -0.12 -0.01 -0.06 -0.06 0.01 0.00 0.02 7 1 0.00 0.10 -0.10 0.02 -0.02 -0.05 -0.02 0.01 0.03 8 1 0.04 -0.01 -0.21 -0.06 -0.07 -0.09 0.10 0.00 0.01 9 6 -0.04 0.02 -0.02 -0.04 -0.09 -0.01 -0.05 0.09 0.02 10 1 0.01 -0.04 -0.05 0.05 -0.04 -0.04 -0.09 0.16 0.06 11 6 -0.05 0.03 0.06 -0.02 -0.04 0.09 -0.16 -0.05 -0.10 12 1 -0.17 -0.25 0.12 0.00 -0.18 0.15 -0.20 0.11 -0.19 13 1 0.02 0.12 -0.16 -0.04 0.03 0.04 -0.09 -0.30 0.04 14 1 -0.03 0.20 0.31 -0.04 0.04 0.20 -0.30 -0.15 -0.32 15 6 0.11 -0.03 -0.11 -0.01 0.02 0.17 0.22 -0.04 0.02 16 1 0.19 -0.06 -0.20 -0.19 0.01 0.47 0.32 -0.15 0.01 17 1 0.07 -0.11 -0.12 0.22 0.24 0.19 0.25 -0.08 0.02 18 1 0.16 0.10 -0.08 -0.13 -0.16 0.00 0.27 0.13 0.01 19 8 0.08 -0.06 -0.06 0.16 -0.04 -0.02 0.03 -0.06 0.04 20 8 0.03 -0.05 -0.02 0.04 0.17 -0.15 -0.12 0.13 0.02 21 8 -0.04 0.09 0.12 -0.18 -0.01 0.05 -0.01 0.06 -0.01 22 1 -0.04 0.04 0.03 -0.26 -0.02 0.27 0.00 -0.01 -0.22 10 11 12 A A A Frequencies -- 322.8704 362.7880 384.1570 Red. masses -- 2.8056 1.5785 1.5426 Frc consts -- 0.1723 0.1224 0.1341 IR Inten -- 7.3367 28.7746 35.9599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 0.04 -0.02 0.07 -0.06 0.05 -0.08 0.04 2 1 -0.12 -0.06 0.03 0.06 0.15 -0.07 -0.04 -0.13 0.05 3 1 -0.35 0.05 0.17 -0.15 0.03 -0.12 0.20 -0.04 0.06 4 1 -0.11 0.27 -0.03 -0.03 0.13 -0.12 0.04 -0.18 0.12 5 6 -0.05 -0.07 0.01 0.02 -0.02 0.03 0.00 0.01 -0.03 6 6 0.01 -0.01 0.02 0.00 -0.03 0.06 -0.01 -0.01 -0.04 7 1 0.01 0.00 0.02 0.01 -0.13 0.04 -0.01 0.03 -0.02 8 1 0.06 -0.01 0.02 0.03 -0.01 0.18 -0.03 -0.02 -0.06 9 6 0.05 0.02 0.01 0.00 0.05 0.00 -0.01 -0.02 -0.03 10 1 -0.08 0.10 0.03 0.03 0.06 0.00 -0.05 -0.03 -0.02 11 6 0.10 0.06 -0.05 -0.07 -0.01 0.01 0.01 0.03 0.02 12 1 0.04 0.10 -0.09 -0.07 -0.04 0.02 0.03 -0.03 0.05 13 1 0.11 0.12 -0.13 -0.04 -0.11 0.06 -0.02 0.10 -0.02 14 1 0.21 0.03 -0.03 -0.19 0.00 -0.03 0.05 0.06 0.08 15 6 0.00 -0.05 0.07 -0.04 -0.06 -0.07 0.09 0.05 0.06 16 1 -0.13 -0.08 0.33 -0.04 0.04 -0.22 0.21 -0.05 0.02 17 1 0.30 0.06 0.08 -0.14 -0.20 -0.08 -0.03 0.15 0.07 18 1 -0.12 -0.10 -0.18 -0.01 -0.05 -0.01 0.19 0.13 0.23 19 8 -0.01 -0.10 0.00 0.06 -0.03 0.03 -0.08 0.05 -0.03 20 8 -0.13 0.08 -0.08 0.06 -0.01 0.03 -0.04 -0.01 -0.01 21 8 0.18 -0.03 -0.02 0.00 0.03 -0.05 -0.01 -0.03 -0.05 22 1 0.26 0.20 0.28 0.02 0.36 0.69 0.02 0.32 0.72 13 14 15 A A A Frequencies -- 416.9541 426.5357 486.4443 Red. masses -- 2.7837 2.4516 2.9164 Frc consts -- 0.2851 0.2628 0.4066 IR Inten -- 3.7125 2.6208 10.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.11 0.05 0.05 0.00 -0.03 0.06 0.03 2 1 -0.16 -0.16 0.14 0.08 0.10 0.00 -0.09 0.07 0.04 3 1 0.13 0.10 0.28 0.03 0.04 -0.04 -0.23 0.03 0.06 4 1 0.13 0.09 0.25 0.04 0.04 -0.01 0.07 0.27 0.07 5 6 0.07 0.09 -0.11 0.04 0.02 0.04 0.08 -0.08 0.00 6 6 0.09 -0.03 0.08 0.00 0.10 -0.08 0.15 0.03 -0.05 7 1 0.28 -0.30 0.03 0.05 0.54 0.01 0.10 0.32 0.00 8 1 0.00 0.01 0.36 -0.05 0.04 -0.51 0.21 0.00 -0.35 9 6 0.03 0.03 0.09 -0.03 -0.06 0.08 0.14 0.02 -0.01 10 1 -0.04 0.11 0.14 -0.07 0.05 0.15 0.00 -0.03 -0.01 11 6 -0.02 -0.06 -0.01 0.06 0.02 -0.01 0.06 -0.13 0.03 12 1 -0.11 0.02 -0.08 -0.01 0.09 -0.07 0.04 -0.24 0.07 13 1 0.07 -0.24 0.02 0.06 0.12 -0.11 0.13 -0.34 0.12 14 1 -0.10 -0.11 -0.13 0.24 -0.03 0.01 -0.20 -0.06 0.00 15 6 -0.08 0.10 0.00 0.00 -0.01 -0.09 0.00 -0.11 0.06 16 1 -0.15 0.17 0.03 -0.04 0.09 -0.17 -0.08 -0.07 0.11 17 1 -0.14 0.20 0.01 0.03 -0.18 -0.11 -0.05 -0.02 0.07 18 1 -0.10 -0.07 0.06 -0.03 0.02 -0.17 -0.02 -0.25 0.11 19 8 0.07 -0.09 -0.15 0.06 -0.06 0.03 -0.15 0.09 0.02 20 8 -0.11 -0.02 0.03 -0.08 0.05 0.13 -0.04 -0.01 0.00 21 8 -0.05 -0.01 -0.06 -0.08 -0.13 -0.07 -0.09 0.09 -0.08 22 1 -0.11 -0.03 0.05 -0.09 -0.04 0.21 -0.24 -0.06 0.03 16 17 18 A A A Frequencies -- 530.8412 565.4452 622.4839 Red. masses -- 3.8752 3.4377 4.4549 Frc consts -- 0.6434 0.6476 1.0171 IR Inten -- 8.9118 3.4331 6.9840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.19 -0.14 -0.08 0.16 0.13 0.08 2 1 0.06 -0.03 0.02 -0.23 -0.16 -0.08 0.11 0.13 0.08 3 1 0.15 -0.01 0.01 -0.19 -0.14 -0.07 0.06 0.12 0.10 4 1 -0.08 -0.20 -0.02 -0.18 -0.12 -0.06 0.22 0.25 0.12 5 6 -0.11 0.07 0.13 -0.10 -0.05 -0.11 0.11 -0.02 0.04 6 6 -0.04 0.15 0.14 0.03 0.10 0.09 0.03 0.05 0.09 7 1 -0.10 0.21 0.15 0.30 0.29 0.13 0.08 0.26 0.13 8 1 -0.10 0.14 0.05 0.05 0.07 -0.12 0.07 0.02 -0.12 9 6 0.12 0.00 0.00 0.01 0.07 0.23 -0.11 0.04 0.15 10 1 0.09 -0.10 -0.03 0.12 0.05 0.17 0.04 -0.11 -0.01 11 6 0.10 -0.10 0.05 0.00 0.01 0.02 -0.16 0.14 -0.01 12 1 0.16 -0.19 0.11 -0.20 0.17 -0.12 -0.31 0.32 -0.15 13 1 0.11 -0.17 0.13 0.12 -0.12 -0.05 -0.11 0.17 -0.13 14 1 -0.04 -0.04 0.06 0.05 -0.08 -0.08 0.02 0.03 -0.08 15 6 0.03 0.11 -0.06 0.03 0.00 0.01 0.02 -0.10 0.04 16 1 0.13 0.11 -0.23 0.18 -0.24 0.13 -0.10 0.04 0.01 17 1 0.14 -0.21 -0.10 0.04 0.21 0.04 -0.01 -0.15 0.03 18 1 0.05 0.41 -0.23 0.11 0.13 0.11 -0.04 -0.26 0.01 19 8 -0.02 -0.16 0.05 0.06 0.07 -0.05 -0.10 0.01 -0.02 20 8 -0.02 -0.05 -0.23 0.15 -0.01 0.00 0.06 -0.11 -0.26 21 8 -0.07 0.06 -0.05 -0.04 -0.05 -0.06 0.00 -0.12 0.00 22 1 -0.19 -0.06 0.07 -0.06 -0.06 0.00 0.11 -0.01 -0.04 19 20 21 A A A Frequencies -- 789.0855 868.5392 899.4190 Red. masses -- 3.6899 2.5061 2.6212 Frc consts -- 1.3537 1.1138 1.2493 IR Inten -- 0.9181 6.4185 5.9428 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.01 -0.03 -0.05 -0.06 -0.07 -0.04 0.08 2 1 0.05 0.06 0.02 -0.32 -0.17 -0.03 0.38 0.27 0.03 3 1 0.06 0.06 0.04 -0.16 -0.03 0.08 -0.12 -0.14 -0.22 4 1 0.09 0.09 0.04 0.13 0.16 0.13 -0.29 -0.20 -0.25 5 6 -0.02 0.03 -0.03 0.05 0.00 -0.06 -0.04 0.02 0.18 6 6 -0.19 0.19 0.11 0.13 0.19 0.05 0.16 0.01 -0.03 7 1 -0.27 -0.05 0.07 0.16 -0.15 -0.02 0.18 -0.09 -0.05 8 1 -0.27 0.22 0.32 0.17 0.23 0.35 0.18 0.03 0.10 9 6 -0.01 -0.02 -0.04 0.02 -0.04 -0.12 0.03 -0.02 -0.04 10 1 0.06 0.00 0.06 0.09 -0.17 -0.03 0.00 -0.03 0.00 11 6 0.07 -0.07 0.00 -0.08 0.03 -0.08 -0.05 0.05 -0.03 12 1 0.26 -0.13 0.10 0.25 -0.13 0.13 -0.01 -0.02 0.01 13 1 -0.06 0.09 0.05 -0.31 0.27 0.06 -0.07 0.04 0.01 14 1 0.11 -0.01 0.09 -0.13 0.18 0.09 -0.13 0.09 -0.01 15 6 0.04 -0.26 0.05 0.00 0.00 -0.01 -0.02 0.00 0.08 16 1 0.13 -0.41 0.12 0.01 -0.01 0.00 0.05 0.06 -0.12 17 1 0.10 -0.20 0.06 -0.01 0.04 -0.01 0.13 -0.36 0.03 18 1 0.08 -0.18 0.08 0.01 0.00 0.01 -0.04 0.25 -0.14 19 8 0.06 0.07 -0.19 -0.02 -0.04 0.09 0.04 0.08 -0.16 20 8 -0.03 -0.01 0.05 0.00 0.03 0.02 -0.05 -0.03 0.01 21 8 -0.01 0.01 0.00 -0.04 -0.11 0.04 -0.02 -0.06 0.02 22 1 -0.02 0.00 0.00 -0.05 -0.12 0.05 -0.03 -0.07 0.06 22 23 24 A A A Frequencies -- 904.7084 951.1945 975.2438 Red. masses -- 1.9817 1.4037 1.7143 Frc consts -- 0.9557 0.7483 0.9606 IR Inten -- 0.7839 0.8709 3.5820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.09 0.00 -0.07 0.01 0.10 0.00 2 1 -0.03 0.05 0.00 -0.25 -0.34 -0.06 0.03 -0.12 -0.01 3 1 -0.21 -0.11 -0.06 0.26 0.13 0.14 0.42 0.22 0.12 4 1 0.04 0.09 0.00 -0.12 -0.25 0.07 -0.10 -0.22 0.02 5 6 0.07 -0.05 0.03 0.05 0.07 0.02 -0.11 0.05 -0.05 6 6 -0.04 -0.06 0.19 -0.01 -0.01 0.00 0.03 -0.09 0.05 7 1 -0.23 0.47 0.29 -0.02 0.03 0.01 0.24 0.20 0.10 8 1 0.03 -0.13 -0.36 -0.05 -0.02 -0.03 -0.04 -0.12 -0.24 9 6 0.02 -0.04 -0.06 0.00 0.00 0.00 0.07 -0.01 -0.01 10 1 0.05 0.00 0.01 0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.01 0.09 -0.07 12 1 0.18 -0.14 0.10 -0.03 0.01 -0.01 0.07 -0.19 0.08 13 1 -0.17 0.11 0.06 0.01 -0.01 0.00 -0.03 -0.08 0.12 14 1 -0.15 0.14 0.05 -0.01 0.00 -0.01 -0.40 0.26 -0.01 15 6 0.02 0.08 -0.04 0.09 -0.02 0.08 -0.04 -0.07 0.00 16 1 -0.13 0.20 0.03 -0.19 0.44 -0.18 0.12 -0.31 0.08 17 1 -0.13 0.25 -0.02 -0.05 -0.43 0.03 0.06 0.01 0.01 18 1 -0.01 -0.19 0.08 -0.08 -0.35 -0.10 0.03 0.12 0.02 19 8 0.04 0.02 -0.08 -0.01 0.00 -0.02 0.01 -0.01 0.02 20 8 -0.03 -0.01 0.02 0.01 0.01 0.01 0.00 0.01 0.01 21 8 0.02 0.02 0.01 0.00 0.01 0.00 0.00 -0.03 0.02 22 1 0.03 0.01 -0.04 0.00 -0.01 0.00 0.01 -0.03 -0.01 25 26 27 A A A Frequencies -- 1001.2464 1029.9329 1076.7375 Red. masses -- 1.7316 1.3926 3.1056 Frc consts -- 1.0228 0.8703 2.1214 IR Inten -- 20.0630 1.5879 16.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.06 0.03 0.07 -0.01 -0.01 -0.06 2 1 -0.04 0.04 0.00 0.33 0.10 0.03 -0.23 -0.15 -0.04 3 1 -0.16 -0.08 -0.03 0.19 0.02 -0.13 -0.01 0.04 0.07 4 1 0.07 0.11 0.01 -0.32 -0.30 -0.20 0.06 0.01 0.07 5 6 0.04 -0.02 0.02 0.00 0.01 -0.01 0.00 0.05 0.00 6 6 -0.09 0.02 -0.05 0.00 0.05 -0.02 0.03 0.01 0.02 7 1 -0.30 -0.12 -0.08 -0.01 -0.07 -0.04 -0.29 0.02 0.02 8 1 -0.11 0.04 0.09 0.13 0.06 0.11 -0.11 0.00 -0.02 9 6 0.06 0.07 0.00 0.00 0.03 0.01 0.10 -0.08 -0.09 10 1 0.05 -0.03 -0.03 -0.03 -0.02 0.04 -0.22 0.11 -0.07 11 6 0.08 0.12 0.00 0.01 -0.01 -0.01 -0.06 0.05 0.09 12 1 -0.21 -0.14 -0.01 0.07 -0.04 0.02 -0.41 0.32 -0.17 13 1 0.35 -0.45 0.13 -0.02 0.01 0.02 0.17 -0.06 -0.17 14 1 -0.50 0.23 -0.14 0.01 0.01 0.02 0.09 -0.16 -0.15 15 6 0.02 0.02 -0.01 0.07 -0.02 -0.09 -0.02 -0.04 -0.02 16 1 -0.05 0.10 -0.01 -0.15 0.07 0.15 0.05 -0.16 0.07 17 1 -0.03 0.02 0.00 -0.20 0.37 -0.03 0.01 0.11 0.00 18 1 0.00 -0.06 0.01 0.05 -0.48 0.20 0.04 0.04 0.06 19 8 -0.01 0.00 -0.01 0.02 0.00 0.05 0.17 0.14 0.11 20 8 0.00 0.00 0.00 -0.03 -0.02 -0.02 -0.15 -0.13 -0.06 21 8 -0.03 -0.11 0.05 -0.01 -0.02 0.00 0.01 0.01 0.01 22 1 0.01 -0.07 0.03 0.00 -0.02 0.00 -0.22 -0.25 0.13 28 29 30 A A A Frequencies -- 1078.6560 1109.5510 1155.7264 Red. masses -- 2.3029 1.9286 1.5494 Frc consts -- 1.5787 1.3989 1.2193 IR Inten -- 10.5086 46.1315 9.9563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.05 -0.04 0.00 -0.06 0.03 2 1 -0.04 0.04 0.00 -0.12 -0.16 -0.03 0.05 0.14 0.02 3 1 -0.15 -0.07 -0.05 0.18 0.13 0.12 -0.21 -0.13 -0.10 4 1 0.06 0.10 -0.01 0.01 -0.06 0.09 -0.01 0.08 -0.08 5 6 0.02 0.00 -0.05 -0.02 -0.04 0.04 0.00 0.10 -0.03 6 6 -0.04 -0.02 -0.05 0.08 0.00 0.05 0.03 0.02 0.05 7 1 0.26 -0.05 -0.05 -0.23 0.11 0.07 0.57 0.11 0.07 8 1 -0.08 -0.02 0.00 0.50 0.00 -0.02 -0.38 0.01 -0.02 9 6 -0.09 0.05 0.10 -0.15 0.09 -0.10 -0.07 -0.09 -0.09 10 1 -0.14 -0.05 0.31 -0.07 0.10 -0.14 -0.06 0.06 -0.17 11 6 0.06 -0.03 -0.10 0.09 -0.05 0.04 0.04 0.03 0.05 12 1 0.39 -0.35 0.18 -0.01 -0.04 -0.01 -0.19 0.01 -0.05 13 1 -0.13 0.00 0.18 0.20 -0.19 0.00 0.21 -0.18 -0.02 14 1 -0.14 0.19 0.12 0.10 -0.12 -0.04 -0.09 -0.04 -0.13 15 6 0.00 0.02 0.05 -0.03 0.01 -0.01 0.03 -0.03 0.00 16 1 0.01 0.12 -0.12 0.04 -0.09 0.02 -0.01 -0.01 0.02 17 1 0.05 -0.21 0.02 0.02 0.07 0.00 -0.02 -0.04 0.00 18 1 -0.05 0.05 -0.10 0.00 0.09 0.00 0.00 -0.18 0.04 19 8 0.10 0.10 0.10 0.03 0.02 -0.02 -0.01 -0.02 0.02 20 8 -0.09 -0.09 -0.06 0.00 -0.01 0.00 0.00 0.01 0.00 21 8 -0.01 0.01 -0.02 -0.06 -0.07 0.04 -0.01 0.02 0.00 22 1 0.22 0.25 -0.14 0.37 0.40 -0.16 0.23 0.28 -0.13 31 32 33 A A A Frequencies -- 1211.7456 1241.1696 1247.0415 Red. masses -- 1.8597 1.7827 1.6835 Frc consts -- 1.6088 1.6181 1.5425 IR Inten -- 29.5766 17.5117 32.2951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.05 -0.02 -0.07 -0.06 -0.01 0.02 2 1 -0.21 -0.16 -0.04 -0.23 -0.02 -0.03 0.01 -0.07 0.00 3 1 -0.05 0.02 0.08 -0.13 0.02 0.17 -0.02 -0.05 -0.11 4 1 -0.02 -0.10 0.05 0.20 0.14 0.15 -0.17 -0.17 -0.10 5 6 0.08 0.09 0.16 -0.12 0.05 0.17 0.17 0.08 -0.02 6 6 0.07 -0.01 -0.05 0.01 -0.02 -0.05 0.02 -0.02 0.00 7 1 -0.25 -0.05 -0.05 0.29 -0.03 -0.05 -0.22 0.05 0.01 8 1 -0.23 0.00 0.07 -0.01 -0.01 0.03 -0.41 -0.03 -0.03 9 6 -0.05 -0.06 0.07 -0.01 0.03 0.05 0.03 0.07 0.03 10 1 0.11 -0.52 0.37 -0.12 0.55 -0.31 -0.13 0.57 -0.33 11 6 0.00 0.02 -0.01 0.01 -0.02 -0.05 -0.01 -0.04 -0.03 12 1 -0.04 -0.06 0.01 0.15 -0.08 0.04 0.14 0.00 0.02 13 1 -0.02 -0.02 0.06 -0.09 0.04 0.05 -0.10 0.10 0.00 14 1 -0.08 0.05 0.00 0.00 0.06 0.06 0.07 0.02 0.08 15 6 -0.03 -0.04 -0.07 0.05 -0.02 -0.06 -0.06 -0.03 0.00 16 1 0.05 -0.27 0.16 -0.12 0.02 0.16 0.11 -0.20 -0.01 17 1 0.03 0.26 -0.02 -0.13 0.18 -0.02 0.16 0.04 0.00 18 1 0.07 0.00 0.16 0.07 -0.21 0.15 0.03 0.19 0.04 19 8 -0.01 -0.02 -0.03 0.01 0.00 -0.03 -0.03 -0.02 0.02 20 8 0.00 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 21 8 0.01 0.05 -0.04 0.01 -0.01 0.01 -0.03 -0.04 0.03 22 1 0.15 0.21 -0.10 -0.11 -0.14 0.08 0.06 0.05 -0.02 34 35 36 A A A Frequencies -- 1279.6004 1305.3821 1342.5554 Red. masses -- 2.4692 2.1183 1.5719 Frc consts -- 2.3821 2.1268 1.6694 IR Inten -- 39.7692 136.9077 13.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.03 -0.01 0.00 -0.03 -0.01 -0.03 0.01 2 1 -0.08 0.24 0.04 -0.04 -0.09 -0.02 -0.11 -0.01 0.01 3 1 -0.26 -0.14 -0.06 -0.02 0.02 0.04 -0.12 -0.08 -0.09 4 1 0.07 0.22 -0.13 0.01 -0.06 0.06 -0.07 -0.01 -0.12 5 6 -0.14 0.21 -0.08 0.07 -0.01 0.08 0.09 0.14 -0.01 6 6 0.08 -0.09 0.00 -0.13 -0.04 -0.01 -0.08 -0.03 0.01 7 1 -0.53 0.09 0.01 0.69 0.01 0.01 0.14 0.05 0.03 8 1 0.04 -0.10 -0.14 -0.08 -0.05 -0.09 0.66 -0.02 -0.03 9 6 0.07 0.13 -0.01 0.11 0.18 -0.10 -0.09 0.01 -0.02 10 1 0.07 -0.25 0.18 0.22 -0.35 0.20 -0.01 -0.03 0.01 11 6 -0.04 -0.04 0.00 -0.05 -0.05 0.04 0.02 0.02 -0.01 12 1 0.09 0.11 -0.01 0.10 0.20 -0.01 0.04 -0.13 0.06 13 1 -0.07 0.10 -0.08 0.03 0.08 -0.19 0.10 -0.17 0.06 14 1 0.15 -0.05 0.09 0.19 -0.12 0.04 0.07 -0.03 -0.03 15 6 0.05 -0.03 0.02 -0.02 0.00 -0.02 -0.04 -0.02 0.00 16 1 0.00 -0.03 0.06 0.00 -0.06 0.05 0.08 -0.17 0.04 17 1 -0.09 -0.21 0.00 0.03 0.06 -0.01 0.14 -0.10 -0.01 18 1 -0.02 -0.27 0.00 0.03 0.05 0.06 0.03 0.01 0.11 19 8 0.00 -0.03 0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 20 8 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 21 8 -0.04 -0.05 0.02 -0.04 -0.06 0.03 0.05 0.01 -0.01 22 1 0.11 0.11 -0.04 0.09 0.07 -0.05 -0.32 -0.38 0.18 37 38 39 A A A Frequencies -- 1391.3531 1410.5533 1422.9632 Red. masses -- 1.3450 1.3544 1.2930 Frc consts -- 1.5341 1.5877 1.5425 IR Inten -- 23.7143 33.3437 20.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 0.07 0.02 -0.09 -0.07 -0.04 2 1 -0.07 -0.04 0.01 -0.20 -0.27 0.04 0.37 0.30 -0.07 3 1 -0.06 -0.02 -0.04 -0.25 -0.06 -0.16 0.34 0.10 0.23 4 1 -0.03 -0.03 -0.05 -0.12 -0.25 -0.10 0.18 0.28 0.25 5 6 0.01 0.02 0.01 -0.02 -0.07 0.00 0.02 0.01 0.00 6 6 -0.07 0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 0.00 7 1 0.03 -0.12 -0.04 -0.02 0.00 0.00 -0.04 -0.07 -0.02 8 1 0.43 0.01 -0.04 -0.22 0.01 0.01 0.03 0.00 -0.05 9 6 0.09 -0.08 0.04 -0.01 0.01 -0.01 0.03 -0.03 0.02 10 1 -0.02 0.14 -0.07 0.00 0.00 0.00 -0.01 0.05 -0.03 11 6 0.03 -0.04 0.01 -0.03 0.03 -0.01 -0.06 0.05 -0.01 12 1 -0.21 0.23 -0.19 0.13 -0.13 0.12 0.16 -0.12 0.14 13 1 -0.18 0.29 0.00 0.10 -0.17 -0.02 0.11 -0.20 -0.03 14 1 -0.32 0.14 0.06 0.20 -0.09 -0.05 0.23 -0.09 -0.03 15 6 -0.02 0.06 -0.02 -0.01 0.11 -0.03 -0.02 0.05 -0.02 16 1 0.14 -0.20 0.10 0.16 -0.26 0.24 0.11 -0.17 0.11 17 1 0.08 -0.25 -0.05 0.01 -0.44 -0.09 0.10 -0.24 -0.05 18 1 -0.04 -0.22 0.12 -0.06 -0.32 0.15 -0.02 -0.20 0.15 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.23 0.29 -0.13 -0.05 -0.06 0.04 0.07 0.09 -0.04 40 41 42 A A A Frequencies -- 1432.7961 1466.7799 1485.0686 Red. masses -- 1.5573 1.0875 1.0613 Frc consts -- 1.8837 1.3785 1.3790 IR Inten -- 13.8222 2.1017 2.6123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.02 0.01 0.00 0.03 -0.02 -0.01 2 1 0.21 0.10 -0.04 0.16 -0.15 -0.02 -0.26 0.36 0.03 3 1 0.13 0.05 0.10 0.00 -0.04 -0.13 0.03 0.10 0.33 4 1 0.09 0.09 0.16 0.08 0.05 0.15 -0.13 -0.11 -0.24 5 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 6 6 0.05 -0.01 0.02 -0.01 -0.05 -0.06 0.00 -0.02 -0.02 7 1 0.01 0.04 0.02 0.01 0.61 0.09 0.01 0.28 0.04 8 1 -0.30 -0.02 -0.03 0.05 0.05 0.62 -0.05 0.03 0.29 9 6 -0.10 0.09 -0.04 0.02 -0.01 0.00 0.01 0.00 -0.01 10 1 0.01 -0.11 0.07 -0.06 -0.04 -0.05 -0.02 -0.04 -0.02 11 6 0.11 -0.08 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.25 0.15 -0.21 -0.05 0.03 -0.03 -0.03 0.02 -0.02 13 1 -0.17 0.29 0.07 -0.03 -0.03 0.07 -0.02 -0.02 0.04 14 1 -0.34 0.12 0.05 0.04 0.03 0.06 0.03 0.02 0.04 15 6 -0.01 0.05 -0.02 0.01 0.01 0.00 -0.04 0.01 0.00 16 1 0.05 -0.14 0.16 0.04 -0.10 0.10 0.05 0.12 -0.28 17 1 0.05 -0.27 -0.06 -0.20 -0.05 0.00 0.46 0.06 0.00 18 1 0.00 -0.13 0.14 -0.05 0.01 -0.15 0.04 -0.17 0.28 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 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.25 -0.30 0.15 0.02 0.02 -0.02 0.00 -0.01 -0.01 43 44 45 A A A Frequencies -- 1485.8193 1497.3610 1498.1608 Red. masses -- 1.0493 1.0539 1.0562 Frc consts -- 1.3648 1.3922 1.3967 IR Inten -- 3.3139 1.2949 3.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.00 2 1 0.02 -0.04 0.00 -0.19 0.30 0.02 0.19 -0.27 -0.02 3 1 0.00 -0.01 -0.04 0.04 0.08 0.27 -0.08 -0.07 -0.23 4 1 0.01 0.01 0.02 -0.11 -0.09 -0.19 0.10 0.04 0.20 5 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 6 6 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 7 1 0.01 -0.07 -0.01 0.04 -0.05 0.00 0.01 -0.05 -0.01 8 1 -0.02 0.00 -0.07 -0.02 0.00 -0.06 -0.01 -0.01 -0.07 9 6 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.02 -0.01 10 1 -0.05 -0.06 -0.03 0.01 0.00 0.00 -0.01 -0.04 -0.01 11 6 -0.02 -0.03 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.03 12 1 0.14 0.49 -0.16 -0.32 -0.14 -0.09 -0.37 -0.20 -0.08 13 1 0.13 -0.41 0.14 -0.21 -0.07 0.41 -0.25 -0.04 0.43 14 1 0.10 0.37 0.57 0.29 -0.01 0.10 0.31 -0.05 0.05 15 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 16 1 -0.01 0.01 -0.01 0.05 -0.14 0.18 -0.05 0.14 -0.16 17 1 0.02 0.00 0.00 -0.37 -0.05 0.00 0.32 0.05 0.00 18 1 0.01 0.00 0.02 -0.08 0.08 -0.27 0.07 -0.06 0.23 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 -0.01 -0.01 0.00 22 1 -0.01 -0.01 0.02 0.01 0.02 0.00 0.03 0.03 -0.02 46 47 48 A A A Frequencies -- 1500.7439 1532.6521 1600.2140 Red. masses -- 1.0476 1.0561 1.0625 Frc consts -- 1.3901 1.4616 1.6030 IR Inten -- 3.7133 8.2124 15.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 -0.30 -0.11 0.06 -0.10 -0.11 0.02 0.02 0.00 0.00 3 1 0.48 -0.03 -0.30 0.22 -0.02 -0.18 -0.01 0.00 0.00 4 1 -0.03 0.47 -0.40 0.02 0.25 -0.12 0.01 0.00 0.01 5 6 0.00 -0.02 0.02 -0.01 0.00 0.04 -0.01 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 7 1 0.02 0.03 0.00 0.04 -0.04 -0.01 -0.03 0.05 -0.01 8 1 -0.05 0.00 0.04 -0.05 -0.01 -0.04 0.00 0.00 0.06 9 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.03 -0.04 10 1 0.01 -0.01 0.00 0.02 0.01 0.02 0.68 0.51 0.51 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 -0.03 13 1 -0.02 0.00 0.03 -0.01 0.01 0.01 0.02 -0.05 0.03 14 1 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 15 6 0.00 0.00 -0.03 -0.01 0.02 0.04 0.00 0.00 0.00 16 1 -0.20 0.08 0.20 0.44 -0.21 -0.39 -0.01 0.01 0.00 17 1 0.01 -0.14 -0.04 -0.01 0.29 0.06 0.02 -0.01 0.00 18 1 0.12 0.16 0.18 -0.26 -0.39 -0.31 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.02 0.02 -0.02 -0.04 -0.05 0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3036.2884 3045.8758 3056.4306 Red. masses -- 1.0438 1.0621 1.0356 Frc consts -- 5.6694 5.8056 5.7001 IR Inten -- 19.6216 17.4838 14.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 2 1 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.04 0.01 -0.38 3 1 0.00 0.00 0.00 0.01 -0.05 0.02 0.07 -0.33 0.11 4 1 0.00 0.00 0.00 -0.04 0.02 0.02 -0.30 0.12 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.02 -0.07 0.00 0.00 0.00 7 1 0.00 0.03 -0.13 -0.01 -0.18 0.85 0.00 -0.01 0.06 8 1 0.00 -0.07 0.01 -0.01 0.42 -0.07 0.00 0.04 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.04 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.28 0.28 0.73 -0.05 0.04 0.11 0.00 0.00 0.00 13 1 -0.27 -0.18 -0.18 -0.04 -0.03 -0.03 0.00 0.00 0.00 14 1 0.12 0.29 -0.22 0.02 0.04 -0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 16 1 0.00 0.00 0.00 0.05 0.05 0.03 -0.27 -0.23 -0.16 17 1 0.00 0.00 0.01 0.00 0.01 -0.13 0.00 -0.06 0.52 18 1 0.00 0.00 0.00 -0.08 0.02 0.03 0.38 -0.10 -0.16 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 -- 3059.9104 3114.2710 3118.9284 Red. masses -- 1.0367 1.1000 1.0920 Frc consts -- 5.7189 6.2855 6.2587 IR Inten -- 17.0671 7.7790 12.6161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.04 -0.01 0.45 0.00 0.00 0.05 0.00 0.00 -0.02 3 1 -0.08 0.42 -0.13 0.01 -0.06 0.02 0.00 0.02 -0.01 4 1 0.37 -0.14 -0.18 0.03 -0.01 -0.02 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 -0.08 0.04 0.00 0.02 -0.01 7 1 0.00 -0.03 0.16 0.01 0.07 -0.40 0.00 -0.02 0.10 8 1 0.00 0.07 -0.01 -0.01 0.86 -0.11 0.00 -0.22 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.08 12 1 -0.01 0.01 0.02 -0.05 0.05 0.12 -0.18 0.17 0.43 13 1 -0.01 0.00 0.00 0.08 0.05 0.05 0.45 0.29 0.27 14 1 0.00 0.01 0.00 -0.06 -0.15 0.10 -0.17 -0.45 0.31 15 6 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.22 -0.19 -0.13 0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 0.40 0.00 0.00 0.04 0.00 0.00 -0.02 18 1 0.30 -0.08 -0.12 -0.04 0.01 0.02 0.02 -0.01 -0.01 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 55 56 57 A A A Frequencies -- 3133.3749 3139.0460 3141.0956 Red. masses -- 1.1024 1.1023 1.1019 Frc consts -- 6.3768 6.3992 6.4055 IR Inten -- 4.1948 19.0004 11.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.04 -0.08 0.02 -0.02 -0.01 2 1 0.03 0.00 0.27 0.08 0.00 0.73 0.01 0.00 0.06 3 1 0.01 -0.06 0.01 0.10 -0.51 0.15 -0.03 0.20 -0.07 4 1 -0.20 0.08 0.09 -0.21 0.09 0.09 -0.24 0.09 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.00 8 1 0.00 0.05 -0.01 0.00 -0.07 0.01 0.00 0.02 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 0.00 0.00 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 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 -0.04 0.01 0.07 0.02 0.00 -0.02 -0.07 -0.03 -0.04 16 1 -0.08 -0.06 -0.03 0.01 0.01 0.00 0.54 0.49 0.32 17 1 -0.02 0.07 -0.61 0.00 -0.03 0.20 -0.01 -0.04 0.33 18 1 0.61 -0.17 -0.24 -0.21 0.06 0.08 0.29 -0.09 -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 -- 3142.9144 3152.9742 3886.4995 Red. masses -- 1.1026 1.1033 1.0657 Frc consts -- 6.4168 6.4624 9.4845 IR Inten -- 24.5073 11.8493 37.0734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.09 -0.53 0.17 0.00 0.02 -0.01 0.00 0.00 0.00 4 1 0.60 -0.22 -0.29 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 -0.04 0.01 0.00 0.06 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 -0.07 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.52 0.33 0.34 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.20 0.54 -0.40 0.00 0.00 0.00 15 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.20 0.18 0.12 0.01 0.01 0.01 0.00 0.00 -0.01 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.05 -0.04 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.76 0.60 -0.24 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 -- 759.629581582.543281605.02414 X 0.99899 0.03428 -0.02911 Y 0.02700 0.06049 0.99780 Z -0.03597 0.99758 -0.05950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11402 0.05473 0.05396 Rotational constants (GHZ): 2.37582 1.14041 1.12443 1 imaginary frequencies ignored. Zero-point vibrational energy 484854.1 (Joules/Mol) 115.88291 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.97 154.79 302.81 311.32 355.38 (Kelvin) 369.60 412.44 441.91 464.54 521.97 552.72 599.90 613.69 699.88 763.76 813.55 895.61 1135.32 1249.63 1294.06 1301.67 1368.56 1403.16 1440.57 1481.84 1549.18 1551.94 1596.39 1662.83 1743.43 1785.76 1794.21 1841.06 1878.15 1931.64 2001.84 2029.47 2047.32 2061.47 2110.37 2136.68 2137.76 2154.37 2155.52 2159.23 2205.14 2302.35 4368.54 4382.33 4397.52 4402.52 4480.74 4487.44 4508.22 4516.38 4519.33 4521.95 4536.42 5591.80 Zero-point correction= 0.184671 (Hartree/Particle) Thermal correction to Energy= 0.194925 Thermal correction to Enthalpy= 0.195869 Thermal correction to Gibbs Free Energy= 0.149628 Sum of electronic and zero-point Energies= -461.829748 Sum of electronic and thermal Energies= -461.819495 Sum of electronic and thermal Enthalpies= -461.818551 Sum of electronic and thermal Free Energies= -461.864791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.317 39.311 97.322 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.047 Vibrational 120.540 33.350 26.328 Vibration 1 0.602 1.956 3.638 Vibration 2 0.606 1.943 3.312 Vibration 3 0.643 1.825 2.040 Vibration 4 0.645 1.816 1.989 Vibration 5 0.661 1.768 1.752 Vibration 6 0.666 1.751 1.683 Vibration 7 0.684 1.698 1.494 Vibration 8 0.697 1.660 1.378 Vibration 9 0.708 1.630 1.296 Vibration 10 0.737 1.549 1.110 Vibration 11 0.753 1.504 1.023 Vibration 12 0.780 1.433 0.902 Vibration 13 0.788 1.412 0.870 Vibration 14 0.842 1.280 0.693 Vibration 15 0.886 1.182 0.585 Vibration 16 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.150002D-68 -68.823902 -158.472890 Total V=0 0.131450D+17 16.118761 37.114819 Vib (Bot) 0.249946D-82 -82.602154 -190.198488 Vib (Bot) 1 0.225831D+01 0.353784 0.814617 Vib (Bot) 2 0.190475D+01 0.279839 0.644353 Vib (Bot) 3 0.943519D+00 -0.025249 -0.058138 Vib (Bot) 4 0.915519D+00 -0.038333 -0.088264 Vib (Bot) 5 0.791290D+00 -0.101664 -0.234090 Vib (Bot) 6 0.757263D+00 -0.120753 -0.278045 Vib (Bot) 7 0.668312D+00 -0.175021 -0.403000 Vib (Bot) 8 0.616662D+00 -0.209953 -0.483434 Vib (Bot) 9 0.581221D+00 -0.235659 -0.542625 Vib (Bot) 10 0.504288D+00 -0.297322 -0.684608 Vib (Bot) 11 0.469283D+00 -0.328565 -0.756549 Vib (Bot) 12 0.422102D+00 -0.374582 -0.862507 Vib (Bot) 13 0.409599D+00 -0.387641 -0.892576 Vib (Bot) 14 0.341909D+00 -0.466089 -1.073211 Vib (Bot) 15 0.301039D+00 -0.521378 -1.200517 Vib (Bot) 16 0.273408D+00 -0.563189 -1.296790 Vib (V=0) 0.219033D+03 2.340509 5.389221 Vib (V=0) 1 0.281300D+01 0.449170 1.034251 Vib (V=0) 2 0.246929D+01 0.392572 0.903929 Vib (V=0) 3 0.156781D+01 0.195295 0.449683 Vib (V=0) 4 0.154316D+01 0.188410 0.433830 Vib (V=0) 5 0.143602D+01 0.157162 0.361878 Vib (V=0) 6 0.140744D+01 0.148430 0.341772 Vib (V=0) 7 0.133465D+01 0.125367 0.288669 Vib (V=0) 8 0.129390D+01 0.111900 0.257659 Vib (V=0) 9 0.126669D+01 0.102671 0.236409 Vib (V=0) 10 0.121015D+01 0.082837 0.190740 Vib (V=0) 11 0.118573D+01 0.073986 0.170359 Vib (V=0) 12 0.115435D+01 0.062336 0.143535 Vib (V=0) 13 0.114635D+01 0.059318 0.136585 Vib (V=0) 14 0.110572D+01 0.043647 0.100500 Vib (V=0) 15 0.108363D+01 0.034881 0.080317 Vib (V=0) 16 0.106987D+01 0.029331 0.067537 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.497240D+06 5.696566 13.116828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000205 -0.000000068 0.000000926 2 1 0.000000617 -0.000001139 -0.000000338 3 1 0.000000414 -0.000000830 0.000000433 4 1 -0.000000040 -0.000000917 -0.000000727 5 6 -0.000000801 -0.000000976 0.000000560 6 6 0.000000351 0.000003967 -0.000003707 7 1 0.000000309 -0.000001488 0.000000160 8 1 0.000000685 0.000000819 0.000003173 9 6 -0.000003622 0.000002977 0.000004258 10 1 0.000006447 0.000002579 -0.000009792 11 6 -0.000000655 0.000001863 0.000003213 12 1 -0.000000187 0.000001646 0.000000128 13 1 0.000000072 0.000000818 0.000000761 14 1 0.000000429 0.000001132 0.000000219 15 6 -0.000003204 0.000001305 0.000000531 16 1 -0.000004184 -0.000000094 0.000006548 17 1 0.000000235 -0.000000851 -0.000001297 18 1 -0.000001139 -0.000001586 -0.000002168 19 8 0.000003126 0.000002374 -0.000000694 20 8 -0.000004148 -0.000006895 -0.000002847 21 8 -0.000001555 -0.000000744 0.000002738 22 1 0.000007058 -0.000003890 -0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009792 RMS 0.000002770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009110 RMS 0.000002845 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07042 0.00114 0.00214 0.00233 0.00293 Eigenvalues --- 0.00383 0.00528 0.01910 0.02689 0.03405 Eigenvalues --- 0.03722 0.03832 0.04196 0.04424 0.04440 Eigenvalues --- 0.04471 0.04546 0.04629 0.04823 0.05553 Eigenvalues --- 0.06304 0.06857 0.07811 0.09239 0.09346 Eigenvalues --- 0.12011 0.12190 0.12457 0.12594 0.13162 Eigenvalues --- 0.13966 0.14504 0.14528 0.15072 0.15184 Eigenvalues --- 0.16296 0.16819 0.18195 0.18870 0.22595 Eigenvalues --- 0.24329 0.26111 0.26709 0.29184 0.30710 Eigenvalues --- 0.31648 0.33218 0.33387 0.33430 0.34073 Eigenvalues --- 0.34128 0.34258 0.34329 0.34518 0.34586 Eigenvalues --- 0.34871 0.34944 0.34960 0.40623 0.54455 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 D52 1 0.75375 -0.58844 -0.14132 -0.09431 0.07495 A19 D32 R13 D45 D38 1 0.06786 0.06487 0.05915 -0.05390 0.05267 Angle between quadratic step and forces= 71.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026020 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 0.00000 0.00000 0.00000 0.00000 2.05955 R2 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R3 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R4 2.87032 0.00000 0.00000 0.00000 0.00000 2.87032 R5 2.92329 0.00000 0.00000 0.00001 0.00001 2.92330 R6 2.88145 0.00000 0.00000 0.00000 0.00000 2.88145 R7 2.70795 0.00000 0.00000 0.00000 0.00000 2.70794 R8 2.06667 0.00000 0.00000 0.00000 0.00000 2.06667 R9 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R10 2.86869 0.00000 0.00000 0.00000 0.00000 2.86869 R11 2.45526 -0.00001 0.00000 -0.00002 -0.00002 2.45524 R12 2.83946 0.00000 0.00000 0.00000 0.00000 2.83946 R13 2.61922 0.00000 0.00000 -0.00001 -0.00001 2.61921 R14 2.35919 0.00000 0.00000 -0.00007 -0.00007 2.35912 R15 2.06685 0.00000 0.00000 0.00000 0.00000 2.06686 R16 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R17 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R18 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R19 2.06073 0.00000 0.00000 0.00001 0.00001 2.06074 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.61935 0.00000 0.00000 0.00000 0.00000 2.61935 R22 1.81140 -0.00001 0.00000 -0.00001 -0.00001 1.81139 A1 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A2 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A3 1.91929 0.00000 0.00000 0.00000 0.00000 1.91929 A4 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A5 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A6 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 A7 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A8 1.93520 0.00000 0.00000 0.00003 0.00003 1.93523 A9 1.82117 0.00000 0.00000 0.00000 0.00000 1.82118 A10 1.97682 0.00001 0.00000 0.00001 0.00001 1.97683 A11 1.85663 0.00000 0.00000 -0.00003 -0.00003 1.85659 A12 1.94064 0.00000 0.00000 -0.00001 -0.00001 1.94064 A13 1.91511 0.00000 0.00000 0.00003 0.00003 1.91514 A14 1.87175 0.00000 0.00000 -0.00004 -0.00004 1.87171 A15 1.98790 0.00000 0.00000 0.00000 0.00000 1.98790 A16 1.88001 0.00000 0.00000 0.00000 0.00000 1.88001 A17 1.91083 0.00000 0.00000 0.00004 0.00004 1.91087 A18 1.89487 0.00000 0.00000 -0.00003 -0.00003 1.89484 A19 1.71004 0.00000 0.00000 0.00000 0.00000 1.71004 A20 2.03880 0.00000 0.00000 0.00001 0.00001 2.03881 A21 2.01939 0.00000 0.00000 0.00003 0.00003 2.01942 A22 1.88592 0.00000 0.00000 -0.00012 -0.00012 1.88579 A23 1.87085 0.00000 0.00000 0.00006 0.00006 1.87091 A24 1.91558 -0.00001 0.00000 0.00000 0.00000 1.91558 A25 2.66347 0.00000 0.00000 0.00018 0.00018 2.66365 A26 1.92569 0.00000 0.00000 -0.00001 -0.00001 1.92569 A27 1.92550 0.00000 0.00000 0.00001 0.00001 1.92551 A28 1.92538 0.00000 0.00000 -0.00001 -0.00001 1.92538 A29 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A30 1.89522 0.00000 0.00000 0.00001 0.00001 1.89523 A31 1.90134 0.00000 0.00000 0.00000 0.00000 1.90134 A32 1.94694 0.00000 0.00000 -0.00007 -0.00007 1.94687 A33 1.92394 0.00000 0.00000 0.00001 0.00001 1.92395 A34 1.91841 0.00000 0.00000 0.00002 0.00002 1.91842 A35 1.91321 0.00000 0.00000 0.00003 0.00003 1.91324 A36 1.86774 0.00000 0.00000 0.00003 0.00003 1.86777 A37 1.89205 0.00000 0.00000 -0.00002 -0.00002 1.89203 A38 1.92150 0.00000 0.00000 0.00001 0.00001 1.92150 A39 1.75509 0.00000 0.00000 0.00004 0.00004 1.75513 A40 1.91665 0.00001 0.00000 0.00003 0.00003 1.91668 D1 -1.07922 0.00000 0.00000 -0.00001 -0.00001 -1.07923 D2 1.12527 0.00000 0.00000 0.00002 0.00002 1.12529 D3 -3.06712 0.00000 0.00000 0.00003 0.00003 -3.06709 D4 1.01480 0.00000 0.00000 -0.00001 -0.00001 1.01479 D5 -3.06389 0.00000 0.00000 0.00002 0.00002 -3.06387 D6 -0.97310 0.00000 0.00000 0.00003 0.00003 -0.97307 D7 3.11365 0.00000 0.00000 0.00000 0.00000 3.11365 D8 -0.96504 0.00000 0.00000 0.00002 0.00002 -0.96502 D9 1.12575 0.00000 0.00000 0.00003 0.00003 1.12578 D10 1.27386 0.00000 0.00000 -0.00008 -0.00008 1.27378 D11 -0.76348 0.00000 0.00000 -0.00007 -0.00007 -0.76355 D12 -2.86043 0.00000 0.00000 -0.00001 -0.00001 -2.86044 D13 -0.90708 0.00000 0.00000 -0.00012 -0.00012 -0.90720 D14 -2.94442 0.00000 0.00000 -0.00011 -0.00011 -2.94453 D15 1.24181 0.00000 0.00000 -0.00005 -0.00005 1.24176 D16 -3.04409 0.00000 0.00000 -0.00009 -0.00009 -3.04419 D17 1.20175 0.00000 0.00000 -0.00009 -0.00009 1.20167 D18 -0.89520 0.00000 0.00000 -0.00002 -0.00002 -0.89522 D19 2.96583 0.00000 0.00000 -0.00044 -0.00044 2.96539 D20 -1.18759 0.00000 0.00000 -0.00044 -0.00044 -1.18803 D21 0.89699 0.00000 0.00000 -0.00045 -0.00045 0.89655 D22 -1.14159 0.00000 0.00000 -0.00042 -0.00042 -1.14201 D23 0.98817 0.00000 0.00000 -0.00041 -0.00041 0.98776 D24 3.07276 0.00000 0.00000 -0.00043 -0.00043 3.07234 D25 0.94800 0.00000 0.00000 -0.00046 -0.00046 0.94754 D26 3.07777 0.00000 0.00000 -0.00045 -0.00045 3.07731 D27 -1.12083 0.00000 0.00000 -0.00046 -0.00046 -1.12130 D28 -3.07883 0.00000 0.00000 0.00003 0.00003 -3.07880 D29 1.16799 0.00000 0.00000 0.00005 0.00005 1.16804 D30 -0.99171 -0.00001 0.00000 0.00007 0.00007 -0.99164 D31 0.42615 0.00000 0.00000 -0.00021 -0.00021 0.42594 D32 2.43205 0.00000 0.00000 -0.00035 -0.00035 2.43170 D33 -1.55473 -0.00001 0.00000 -0.00030 -0.00030 -1.55503 D34 2.57738 0.00000 0.00000 -0.00015 -0.00015 2.57723 D35 -1.69990 0.00000 0.00000 -0.00029 -0.00029 -1.70019 D36 0.59650 0.00000 0.00000 -0.00023 -0.00023 0.59627 D37 -1.65774 0.00000 0.00000 -0.00014 -0.00014 -1.65788 D38 0.34816 0.00000 0.00000 -0.00028 -0.00028 0.34788 D39 2.64456 0.00000 0.00000 -0.00023 -0.00023 2.64434 D40 -0.43988 0.00000 0.00000 0.00087 0.00087 -0.43901 D41 -2.56314 0.00000 0.00000 0.00090 0.00090 -2.56224 D42 1.65657 0.00001 0.00000 0.00093 0.00093 1.65750 D43 1.10435 0.00000 0.00000 0.00006 0.00006 1.10440 D44 -3.09126 0.00000 0.00000 0.00006 0.00006 -3.09120 D45 -0.98970 0.00000 0.00000 0.00005 0.00005 -0.98965 D46 3.00969 0.00000 0.00000 -0.00002 -0.00002 3.00967 D47 -1.18592 0.00000 0.00000 -0.00002 -0.00002 -1.18594 D48 0.91564 0.00000 0.00000 -0.00002 -0.00002 0.91562 D49 -1.23886 0.00000 0.00000 -0.00001 -0.00001 -1.23887 D50 0.84872 0.00000 0.00000 -0.00001 -0.00001 0.84871 D51 2.95028 0.00000 0.00000 -0.00001 -0.00001 2.95026 D52 0.69353 0.00000 0.00000 -0.00043 -0.00043 0.69310 D53 -1.19262 0.00000 0.00000 -0.00048 -0.00048 -1.19311 D54 3.04646 0.00000 0.00000 -0.00037 -0.00037 3.04609 D55 0.69194 0.00000 0.00000 -0.00087 -0.00087 0.69107 D56 -0.91669 -0.00001 0.00000 0.00018 0.00018 -0.91650 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.206212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5189 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5469 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5248 -DE/DX = 0.0 ! ! R7 R(5,19) 1.433 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,9) 1.518 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2993 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5026 -DE/DX = 0.0 ! ! R13 R(9,21) 1.386 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2484 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0937 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0885 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0905 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3861 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9586 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6238 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5726 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6323 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6129 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3782 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.33 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.8787 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.3455 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2637 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.3768 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.1906 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.7279 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2434 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.8981 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7165 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4824 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5681 -DE/DX = 0.0 ! ! A19 A(6,9,10) 97.9779 -DE/DX = 0.0 ! ! A20 A(6,9,11) 116.8145 -DE/DX = 0.0 ! ! A21 A(6,9,21) 115.7026 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0552 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.1917 -DE/DX = 0.0 ! ! A24 A(11,9,21) 109.7546 -DE/DX = 0.0 ! ! A25 A(9,10,20) 152.6054 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.3342 -DE/DX = 0.0 ! ! A27 A(9,11,13) 110.3231 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.3164 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2861 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.588 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.939 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.5513 -DE/DX = 0.0 ! ! A33 A(5,15,17) 110.2335 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.9168 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.6187 -DE/DX = 0.0 ! ! A36 A(16,15,18) 107.0136 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.4065 -DE/DX = 0.0 ! ! A38 A(5,19,20) 110.0937 -DE/DX = 0.0 ! ! A39 A(10,20,19) 100.5593 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.8162 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.8347 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.4734 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -175.7331 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.1437 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.5482 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.7546 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.3992 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -55.2927 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 64.5008 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 72.9869 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -43.744 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -163.8905 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -51.9721 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -168.703 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 71.1506 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -174.4138 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 68.8553 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -51.2911 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 169.9294 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.044 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 51.394 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -65.4083 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.6182 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.0562 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.3164 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 176.343 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.219 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -176.4039 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 66.921 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -56.8207 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 24.4167 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 139.3464 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -89.0795 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 147.6731 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -97.3972 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 34.1769 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -94.9816 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 19.9482 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 151.5223 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) -25.2032 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -146.8573 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 94.9147 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 63.2746 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -177.1162 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -56.7058 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 172.4425 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -67.9483 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 52.4621 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -70.9813 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 48.628 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 169.0384 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) 39.7361 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) -68.3323 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) 174.5495 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) 39.6454 -DE/DX = 0.0 ! ! 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Job cpu time: 7 days 7 hours 5 minutes 27.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 07:34:45 2018.