Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699679/Gau-25067.inp" -scrdir="/scratch/8699679/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 25326. 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 24-Jan-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-mp-avtz-r01.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.74658 0.52866 1.81692 6 -1.83359 -0.37358 1.20499 1 -1.67801 -1.2476 1.84734 1 -2.84878 -0.42345 0.79634 6 -0.79766 -0.36941 0.08092 6 0.62719 -0.18744 0.62915 1 0.80538 -1.00317 1.34457 1 0.63748 0.7431 1.2104 6 1.76369 -0.1547 -0.4031 1 1.54863 0.60828 -1.16193 1 1.82226 -1.11502 -0.93198 6 3.12038 0.14216 0.24839 1 3.37759 -0.61686 0.99879 1 3.1138 1.11762 0.75074 1 3.92306 0.15709 -0.49824 6 -0.96184 -1.56901 -0.85008 1 -0.67994 -2.48761 -0.32335 1 -0.3328 -1.47574 -1.73999 1 -2.00295 -1.66558 -1.17563 8 -1.11219 0.7863 -0.82794 8 -1.06883 1.95773 -0.22151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5286 estimate D2E/DX2 ! ! R5 R(5,6) 1.5375 estimate D2E/DX2 ! ! R6 R(5,16) 1.5273 estimate D2E/DX2 ! ! R7 R(5,20) 1.5035 estimate D2E/DX2 ! ! R8 R(6,7) 1.0995 estimate D2E/DX2 ! ! R9 R(6,8) 1.0972 estimate D2E/DX2 ! ! R10 R(6,9) 1.5357 estimate D2E/DX2 ! ! R11 R(9,10) 1.0974 estimate D2E/DX2 ! ! R12 R(9,11) 1.0979 estimate D2E/DX2 ! ! R13 R(9,12) 1.534 estimate D2E/DX2 ! ! R14 R(12,13) 1.0979 estimate D2E/DX2 ! ! R15 R(12,14) 1.0972 estimate D2E/DX2 ! ! R16 R(12,15) 1.0963 estimate D2E/DX2 ! ! R17 R(16,17) 1.0958 estimate D2E/DX2 ! ! R18 R(16,18) 1.0938 estimate D2E/DX2 ! ! R19 R(16,19) 1.0951 estimate D2E/DX2 ! ! R20 R(20,21) 1.3198 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5856 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6637 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8108 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2968 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.6953 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7219 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.4789 estimate D2E/DX2 ! ! A8 A(2,5,16) 111.916 estimate D2E/DX2 ! ! A9 A(2,5,20) 107.748 estimate D2E/DX2 ! ! A10 A(6,5,16) 114.2008 estimate D2E/DX2 ! ! A11 A(6,5,20) 108.5681 estimate D2E/DX2 ! ! A12 A(16,5,20) 102.2843 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1207 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3359 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.6601 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4385 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4654 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3334 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.5481 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.1597 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.912 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5887 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4183 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0673 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3269 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1728 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.1569 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6438 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.659 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7025 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.74 estimate D2E/DX2 ! ! A32 A(5,16,18) 111.5402 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.651 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.338 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.2737 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.2046 estimate D2E/DX2 ! ! A37 A(5,20,21) 113.4298 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.8338 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -175.8831 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -64.1942 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.0475 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 64.2356 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 175.9245 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.4851 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -55.2318 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 56.4571 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.4536 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.5224 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.5336 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -70.6144 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 175.4097 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 52.3984 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 175.992 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 62.0161 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -60.9952 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -69.383 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 170.5505 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 50.0399 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 58.462 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -61.6045 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 177.8849 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 175.5371 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 55.4706 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -65.04 estimate D2E/DX2 ! ! D28 D(2,5,20,21) 60.1919 estimate D2E/DX2 ! ! D29 D(6,5,20,21) -60.6775 estimate D2E/DX2 ! ! D30 D(16,5,20,21) 178.2766 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 53.9138 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -63.0282 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 175.4535 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 175.7052 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.7632 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -62.7551 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -68.058 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 175.0001 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 53.4817 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 59.6629 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -60.3475 estimate D2E/DX2 ! ! D42 D(6,9,12,15) 179.6819 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -178.7227 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 61.2669 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -58.7037 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -62.4825 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 177.5071 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 57.5365 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.746576 0.528658 1.816923 2 6 0 -1.833593 -0.373580 1.204985 3 1 0 -1.678012 -1.247603 1.847341 4 1 0 -2.848777 -0.423447 0.796335 5 6 0 -0.797662 -0.369414 0.080923 6 6 0 0.627187 -0.187440 0.629152 7 1 0 0.805379 -1.003170 1.344565 8 1 0 0.637483 0.743095 1.210399 9 6 0 1.763694 -0.154697 -0.403096 10 1 0 1.548626 0.608277 -1.161926 11 1 0 1.822261 -1.115020 -0.931978 12 6 0 3.120378 0.142161 0.248389 13 1 0 3.377591 -0.616856 0.998785 14 1 0 3.113803 1.117620 0.750735 15 1 0 3.923055 0.157085 -0.498235 16 6 0 -0.961844 -1.569008 -0.850079 17 1 0 -0.679936 -2.487605 -0.323348 18 1 0 -0.332798 -1.475742 -1.739993 19 1 0 -2.002953 -1.665584 -1.175630 20 8 0 -1.112187 0.786295 -0.827939 21 8 0 -1.068826 1.957725 -0.221513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093651 0.000000 3 H 1.777844 1.095784 0.000000 4 H 1.778469 1.095482 1.776102 0.000000 5 C 2.172710 1.528622 2.160200 2.172972 0.000000 6 C 2.749245 2.534101 2.814582 3.487976 1.537486 7 H 3.013651 2.716623 2.545538 3.740253 2.137330 8 H 2.469330 2.711680 3.119309 3.699497 2.138465 9 C 4.209211 3.946430 4.254909 4.773442 2.615516 10 H 4.442774 4.243314 4.786562 4.923047 2.829421 11 H 4.795282 4.299025 4.471477 5.028313 2.906182 12 C 5.128052 5.071774 5.245249 6.020878 3.954844 13 H 5.314004 5.220933 5.164979 6.232660 4.282106 14 H 5.010680 5.187171 5.455118 6.158679 4.237862 15 H 6.135368 6.026737 6.232722 6.918861 4.785164 16 C 3.482658 2.532249 2.809319 2.753816 1.527333 17 H 3.849198 2.852337 2.691775 3.196609 2.159636 18 H 4.320653 3.484256 3.838048 3.724303 2.180779 19 H 3.719651 2.713906 3.068982 2.479308 2.170647 20 O 2.732054 2.449187 3.407935 2.667862 1.503536 21 O 2.580077 2.838089 3.863339 3.142327 2.362324 6 7 8 9 10 6 C 0.000000 7 H 1.099538 0.000000 8 H 1.097201 1.759441 0.000000 9 C 1.535661 2.166239 2.162810 0.000000 10 H 2.165681 3.071103 2.544854 1.097363 0.000000 11 H 2.173875 2.495838 3.073446 1.097892 1.759973 12 C 2.543545 2.805816 2.729717 1.533998 2.162558 13 H 2.808158 2.623943 3.066340 2.187127 3.084597 14 H 2.810911 3.190487 2.546315 2.184699 2.523387 15 H 3.500349 3.802895 3.749376 2.183827 2.506386 16 C 2.573300 2.873971 3.485576 3.103003 3.337706 17 H 2.811865 2.681724 3.811220 3.379371 3.905661 18 H 2.862541 3.321637 3.817001 2.815623 2.866540 19 H 3.515648 3.831045 4.297298 4.131249 4.217149 20 O 2.469149 3.405733 2.686640 3.055593 2.687594 21 O 2.863883 3.838248 2.537161 3.538145 3.091349 11 12 13 14 15 11 H 0.000000 12 C 2.158443 0.000000 13 H 2.528846 1.097889 0.000000 14 H 3.079657 1.097231 1.771869 0.000000 15 H 2.493937 1.096340 1.771323 1.771283 0.000000 16 C 2.822065 4.560621 4.812025 5.137263 5.192825 17 H 2.918118 4.656709 4.659535 5.342636 5.311544 18 H 2.329654 4.300662 4.691010 4.980794 4.724444 19 H 3.872305 5.616431 5.897301 6.135006 6.236871 20 O 3.498115 4.414521 5.046173 4.523381 5.085103 21 O 4.278423 4.589827 5.280930 4.375549 5.313921 16 17 18 19 20 16 C 0.000000 17 H 1.095782 0.000000 18 H 1.093775 1.775177 0.000000 19 H 1.095088 1.775522 1.773122 0.000000 20 O 2.360200 3.340640 2.560488 2.631742 0.000000 21 O 3.583907 4.463470 3.825731 3.861515 1.319803 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.746576 0.528658 1.816923 2 6 0 -1.833593 -0.373580 1.204985 3 1 0 -1.678012 -1.247603 1.847341 4 1 0 -2.848777 -0.423447 0.796335 5 6 0 -0.797662 -0.369414 0.080923 6 6 0 0.627187 -0.187440 0.629152 7 1 0 0.805379 -1.003170 1.344565 8 1 0 0.637483 0.743095 1.210399 9 6 0 1.763694 -0.154697 -0.403096 10 1 0 1.548626 0.608277 -1.161926 11 1 0 1.822261 -1.115020 -0.931978 12 6 0 3.120378 0.142161 0.248389 13 1 0 3.377591 -0.616856 0.998785 14 1 0 3.113803 1.117620 0.750735 15 1 0 3.923055 0.157085 -0.498235 16 6 0 -0.961844 -1.569008 -0.850079 17 1 0 -0.679936 -2.487605 -0.323348 18 1 0 -0.332798 -1.475742 -1.739993 19 1 0 -2.002953 -1.665584 -1.175630 20 8 0 -1.112187 0.786295 -0.827939 21 8 0 -1.068826 1.957725 -0.221513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7032184 1.3202335 1.1459618 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 409.9839952033 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 409.9704148571 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -386.823143874 A.U. after 19 cycles NFock= 19 Conv=0.68D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36210 -19.31714 -10.36563 -10.29296 -10.29106 Alpha occ. eigenvalues -- -10.28816 -10.28738 -10.27816 -1.28320 -0.98720 Alpha occ. eigenvalues -- -0.89867 -0.86299 -0.80333 -0.78783 -0.69918 Alpha occ. eigenvalues -- -0.66303 -0.59539 -0.59211 -0.57626 -0.54910 Alpha occ. eigenvalues -- -0.53215 -0.51470 -0.49427 -0.48590 -0.47945 Alpha occ. eigenvalues -- -0.46946 -0.46035 -0.44687 -0.42119 -0.41659 Alpha occ. eigenvalues -- -0.41167 -0.36024 -0.35944 Alpha virt. eigenvalues -- 0.02829 0.03418 0.03641 0.04257 0.05224 Alpha virt. eigenvalues -- 0.05419 0.05742 0.05961 0.06792 0.07519 Alpha virt. eigenvalues -- 0.07932 0.08361 0.09513 0.10140 0.10901 Alpha virt. eigenvalues -- 0.11076 0.11532 0.11872 0.12300 0.12567 Alpha virt. eigenvalues -- 0.13097 0.13805 0.14051 0.14322 0.14518 Alpha virt. eigenvalues -- 0.15022 0.15373 0.15631 0.15894 0.16825 Alpha virt. eigenvalues -- 0.17838 0.18111 0.18141 0.18557 0.19649 Alpha virt. eigenvalues -- 0.20200 0.20819 0.21110 0.21287 0.22201 Alpha virt. eigenvalues -- 0.22821 0.23238 0.23676 0.24280 0.24785 Alpha virt. eigenvalues -- 0.24933 0.25564 0.26039 0.26384 0.26966 Alpha virt. eigenvalues -- 0.27872 0.28601 0.28910 0.29423 0.29773 Alpha virt. eigenvalues -- 0.30329 0.30774 0.31165 0.31939 0.32421 Alpha virt. eigenvalues -- 0.32977 0.33502 0.34085 0.34468 0.34629 Alpha virt. eigenvalues -- 0.34976 0.35459 0.35907 0.36508 0.36856 Alpha virt. eigenvalues -- 0.37227 0.37457 0.37794 0.38280 0.38741 Alpha virt. eigenvalues -- 0.38935 0.39694 0.39951 0.40094 0.40787 Alpha virt. eigenvalues -- 0.40975 0.41765 0.42030 0.43007 0.43096 Alpha virt. eigenvalues -- 0.43466 0.44105 0.44205 0.44540 0.44969 Alpha virt. eigenvalues -- 0.45361 0.46001 0.46707 0.47371 0.47661 Alpha virt. eigenvalues -- 0.48258 0.48791 0.49212 0.49667 0.49988 Alpha virt. eigenvalues -- 0.50658 0.51359 0.51722 0.52618 0.52764 Alpha virt. eigenvalues -- 0.53176 0.53848 0.54390 0.55135 0.55379 Alpha virt. eigenvalues -- 0.55906 0.56450 0.56759 0.57715 0.58486 Alpha virt. eigenvalues -- 0.58784 0.59106 0.60387 0.61058 0.61473 Alpha virt. eigenvalues -- 0.61783 0.61917 0.62275 0.63544 0.64302 Alpha virt. eigenvalues -- 0.64752 0.65854 0.67157 0.67880 0.68241 Alpha virt. eigenvalues -- 0.68726 0.69832 0.70152 0.70692 0.71966 Alpha virt. eigenvalues -- 0.72723 0.72995 0.73685 0.74163 0.75060 Alpha virt. eigenvalues -- 0.76250 0.77272 0.77793 0.77997 0.78757 Alpha virt. eigenvalues -- 0.79217 0.79791 0.79965 0.80648 0.81241 Alpha virt. eigenvalues -- 0.81837 0.82373 0.82656 0.83722 0.83893 Alpha virt. eigenvalues -- 0.84102 0.84876 0.85293 0.86173 0.86551 Alpha virt. eigenvalues -- 0.87528 0.87751 0.88539 0.89362 0.89704 Alpha virt. eigenvalues -- 0.90074 0.91114 0.91295 0.92017 0.92994 Alpha virt. eigenvalues -- 0.93318 0.94159 0.94720 0.95333 0.95615 Alpha virt. eigenvalues -- 0.96369 0.96875 0.97682 0.98087 0.98602 Alpha virt. eigenvalues -- 0.99046 0.99584 1.00584 1.01181 1.01932 Alpha virt. eigenvalues -- 1.02945 1.03974 1.04253 1.04471 1.05927 Alpha virt. eigenvalues -- 1.06627 1.07316 1.08251 1.09050 1.09246 Alpha virt. eigenvalues -- 1.09844 1.10178 1.10319 1.11094 1.11954 Alpha virt. eigenvalues -- 1.12048 1.13165 1.13484 1.14150 1.14977 Alpha virt. eigenvalues -- 1.15804 1.16141 1.16834 1.18128 1.18499 Alpha virt. eigenvalues -- 1.18705 1.19610 1.19710 1.22057 1.22656 Alpha virt. eigenvalues -- 1.23016 1.23802 1.24371 1.25937 1.26122 Alpha virt. eigenvalues -- 1.27043 1.28086 1.28997 1.29322 1.29785 Alpha virt. eigenvalues -- 1.30959 1.32270 1.32828 1.33272 1.33926 Alpha virt. eigenvalues -- 1.34699 1.35463 1.36624 1.36830 1.37271 Alpha virt. eigenvalues -- 1.38414 1.39756 1.40400 1.41526 1.42005 Alpha virt. eigenvalues -- 1.42986 1.43552 1.44049 1.45226 1.46310 Alpha virt. eigenvalues -- 1.46977 1.47483 1.48639 1.50003 1.50293 Alpha virt. eigenvalues -- 1.51086 1.51900 1.52848 1.53315 1.54014 Alpha virt. eigenvalues -- 1.54605 1.54994 1.56084 1.56689 1.57214 Alpha virt. eigenvalues -- 1.57729 1.58428 1.59114 1.60097 1.60742 Alpha virt. eigenvalues -- 1.60838 1.61790 1.61873 1.62791 1.63454 Alpha virt. eigenvalues -- 1.63987 1.64357 1.64710 1.65097 1.65610 Alpha virt. eigenvalues -- 1.66585 1.67292 1.68421 1.69133 1.69215 Alpha virt. eigenvalues -- 1.70258 1.71655 1.71890 1.72833 1.73396 Alpha virt. eigenvalues -- 1.73952 1.74245 1.76132 1.76681 1.76778 Alpha virt. eigenvalues -- 1.77873 1.78765 1.79374 1.79952 1.80956 Alpha virt. eigenvalues -- 1.81581 1.83261 1.83830 1.84765 1.85736 Alpha virt. eigenvalues -- 1.86165 1.87637 1.88809 1.89536 1.90625 Alpha virt. eigenvalues -- 1.91178 1.92805 1.93016 1.94064 1.95479 Alpha virt. eigenvalues -- 1.95713 1.96647 1.96956 1.97494 1.98626 Alpha virt. eigenvalues -- 2.00145 2.01301 2.01647 2.03280 2.03937 Alpha virt. eigenvalues -- 2.04538 2.06263 2.07458 2.08600 2.09442 Alpha virt. eigenvalues -- 2.10207 2.11047 2.11929 2.12413 2.13874 Alpha virt. eigenvalues -- 2.15010 2.15573 2.16393 2.18229 2.18898 Alpha virt. eigenvalues -- 2.19743 2.20448 2.21640 2.22336 2.23243 Alpha virt. eigenvalues -- 2.23862 2.24906 2.25536 2.26374 2.27761 Alpha virt. eigenvalues -- 2.29880 2.30906 2.31915 2.32514 2.34737 Alpha virt. eigenvalues -- 2.35997 2.36313 2.36465 2.37056 2.38311 Alpha virt. eigenvalues -- 2.40500 2.42097 2.43342 2.43394 2.47651 Alpha virt. eigenvalues -- 2.48364 2.51107 2.52865 2.54229 2.56540 Alpha virt. eigenvalues -- 2.59229 2.60310 2.61122 2.63066 2.67443 Alpha virt. eigenvalues -- 2.67839 2.69603 2.72213 2.73726 2.75910 Alpha virt. eigenvalues -- 2.76320 2.78157 2.80864 2.84912 2.92235 Alpha virt. eigenvalues -- 2.95288 3.00070 3.02309 3.03531 3.04707 Alpha virt. eigenvalues -- 3.06618 3.11010 3.16304 3.17101 3.19122 Alpha virt. eigenvalues -- 3.22035 3.22917 3.23818 3.25275 3.26998 Alpha virt. eigenvalues -- 3.29118 3.30432 3.32618 3.33127 3.34449 Alpha virt. eigenvalues -- 3.34620 3.36301 3.36841 3.38880 3.40065 Alpha virt. eigenvalues -- 3.42117 3.43417 3.44194 3.44665 3.45885 Alpha virt. eigenvalues -- 3.47327 3.48308 3.49170 3.50079 3.50118 Alpha virt. eigenvalues -- 3.51772 3.53222 3.54242 3.55163 3.55752 Alpha virt. eigenvalues -- 3.56647 3.57838 3.59260 3.60402 3.61070 Alpha virt. eigenvalues -- 3.62111 3.62447 3.63581 3.65236 3.66099 Alpha virt. eigenvalues -- 3.66514 3.69157 3.69283 3.70808 3.72512 Alpha virt. eigenvalues -- 3.72721 3.73865 3.74421 3.74788 3.75536 Alpha virt. eigenvalues -- 3.77464 3.78661 3.78987 3.80412 3.81819 Alpha virt. eigenvalues -- 3.82980 3.83848 3.84531 3.85874 3.88042 Alpha virt. eigenvalues -- 3.88346 3.89766 3.90761 3.92037 3.92784 Alpha virt. eigenvalues -- 3.94062 3.95745 3.96904 3.97774 3.98401 Alpha virt. eigenvalues -- 4.00436 4.02552 4.03670 4.04098 4.05057 Alpha virt. eigenvalues -- 4.06131 4.06676 4.08366 4.09641 4.10414 Alpha virt. eigenvalues -- 4.11126 4.12064 4.13164 4.14417 4.15433 Alpha virt. eigenvalues -- 4.16895 4.20470 4.21746 4.23787 4.24423 Alpha virt. eigenvalues -- 4.25200 4.29195 4.30816 4.31645 4.34039 Alpha virt. eigenvalues -- 4.35064 4.36675 4.38560 4.40012 4.41009 Alpha virt. eigenvalues -- 4.43387 4.43665 4.44458 4.45495 4.48271 Alpha virt. eigenvalues -- 4.49366 4.51532 4.52163 4.53598 4.53831 Alpha virt. eigenvalues -- 4.56447 4.57299 4.58733 4.59560 4.60365 Alpha virt. eigenvalues -- 4.60924 4.62318 4.64005 4.65870 4.67433 Alpha virt. eigenvalues -- 4.68312 4.70089 4.72480 4.73675 4.74779 Alpha virt. eigenvalues -- 4.75963 4.77366 4.78885 4.79607 4.80989 Alpha virt. eigenvalues -- 4.83495 4.83870 4.85603 4.86597 4.87785 Alpha virt. eigenvalues -- 4.89833 4.90841 4.91892 4.95061 4.97954 Alpha virt. eigenvalues -- 4.98954 4.99656 5.01221 5.01948 5.03651 Alpha virt. eigenvalues -- 5.06212 5.06836 5.07965 5.09928 5.11989 Alpha virt. eigenvalues -- 5.13207 5.13491 5.15662 5.16992 5.18545 Alpha virt. eigenvalues -- 5.19872 5.20225 5.22239 5.24325 5.24702 Alpha virt. eigenvalues -- 5.25624 5.29172 5.29633 5.31093 5.32729 Alpha virt. eigenvalues -- 5.34872 5.36774 5.37952 5.40536 5.41155 Alpha virt. eigenvalues -- 5.42782 5.44709 5.46007 5.47783 5.49995 Alpha virt. eigenvalues -- 5.52628 5.52930 5.55557 5.57693 5.60911 Alpha virt. eigenvalues -- 5.62232 5.63135 5.69181 5.70672 5.72595 Alpha virt. eigenvalues -- 5.76886 5.80683 5.83919 5.85652 5.87181 Alpha virt. eigenvalues -- 5.88072 5.90115 5.91372 5.92870 5.96040 Alpha virt. eigenvalues -- 5.96810 5.98761 6.01423 6.02821 6.04755 Alpha virt. eigenvalues -- 6.05850 6.07344 6.09305 6.25372 6.27956 Alpha virt. eigenvalues -- 6.30472 6.31780 6.36104 6.39258 6.48629 Alpha virt. eigenvalues -- 6.51428 6.54776 6.56902 6.58048 6.59611 Alpha virt. eigenvalues -- 6.62573 6.63750 6.65589 6.67275 6.72284 Alpha virt. eigenvalues -- 6.73637 6.77906 6.83141 6.85664 6.91191 Alpha virt. eigenvalues -- 6.99729 7.05380 7.17188 7.18005 7.22936 Alpha virt. eigenvalues -- 7.32763 7.41348 7.48141 7.81041 7.96803 Alpha virt. eigenvalues -- 8.35879 13.50278 15.66070 17.04888 17.47457 Alpha virt. eigenvalues -- 17.49268 17.80205 18.05876 19.40719 Beta occ. eigenvalues -- -19.35318 -19.30028 -10.36597 -10.29277 -10.29107 Beta occ. eigenvalues -- -10.28818 -10.28720 -10.27816 -1.25420 -0.96577 Beta occ. eigenvalues -- -0.88824 -0.85150 -0.80235 -0.78712 -0.69818 Beta occ. eigenvalues -- -0.65402 -0.58983 -0.56998 -0.55862 -0.54665 Beta occ. eigenvalues -- -0.51601 -0.49656 -0.49205 -0.48404 -0.47420 Beta occ. eigenvalues -- -0.45988 -0.45418 -0.44260 -0.41949 -0.41427 Beta occ. eigenvalues -- -0.40502 -0.34124 Beta virt. eigenvalues -- -0.02781 0.02830 0.03428 0.03645 0.04279 Beta virt. eigenvalues -- 0.05236 0.05423 0.05765 0.05965 0.06804 Beta virt. eigenvalues -- 0.07527 0.07958 0.08396 0.09524 0.10151 Beta virt. eigenvalues -- 0.10929 0.11097 0.11639 0.11909 0.12299 Beta virt. eigenvalues -- 0.12674 0.13175 0.13841 0.14073 0.14358 Beta virt. eigenvalues -- 0.14584 0.15063 0.15391 0.15644 0.15908 Beta virt. eigenvalues -- 0.16849 0.17874 0.18148 0.18506 0.18631 Beta virt. eigenvalues -- 0.19743 0.20251 0.20847 0.21155 0.21473 Beta virt. eigenvalues -- 0.22740 0.23005 0.23335 0.23766 0.24281 Beta virt. eigenvalues -- 0.24904 0.24954 0.25641 0.26119 0.26566 Beta virt. eigenvalues -- 0.27031 0.28122 0.28690 0.29034 0.29643 Beta virt. eigenvalues -- 0.29961 0.30407 0.30789 0.31229 0.31947 Beta virt. eigenvalues -- 0.32427 0.33032 0.33553 0.34091 0.34518 Beta virt. eigenvalues -- 0.34638 0.35032 0.35491 0.35921 0.36543 Beta virt. eigenvalues -- 0.36876 0.37250 0.37499 0.37802 0.38314 Beta virt. eigenvalues -- 0.38781 0.38956 0.39712 0.39963 0.40109 Beta virt. eigenvalues -- 0.40801 0.40985 0.41769 0.42066 0.43028 Beta virt. eigenvalues -- 0.43117 0.43532 0.44151 0.44262 0.44562 Beta virt. eigenvalues -- 0.45013 0.45367 0.46030 0.46731 0.47403 Beta virt. eigenvalues -- 0.47722 0.48273 0.48815 0.49236 0.49676 Beta virt. eigenvalues -- 0.50027 0.50684 0.51362 0.51728 0.52652 Beta virt. eigenvalues -- 0.52788 0.53205 0.53856 0.54409 0.55140 Beta virt. eigenvalues -- 0.55418 0.55917 0.56497 0.56761 0.57765 Beta virt. eigenvalues -- 0.58510 0.58816 0.59174 0.60406 0.61090 Beta virt. eigenvalues -- 0.61516 0.61799 0.62018 0.62295 0.63559 Beta virt. eigenvalues -- 0.64316 0.64855 0.65937 0.67202 0.67931 Beta virt. eigenvalues -- 0.68244 0.68735 0.69874 0.70286 0.70763 Beta virt. eigenvalues -- 0.72021 0.72887 0.73037 0.73814 0.74225 Beta virt. eigenvalues -- 0.75153 0.76353 0.77332 0.77790 0.78051 Beta virt. eigenvalues -- 0.78794 0.79271 0.79886 0.80154 0.80799 Beta virt. eigenvalues -- 0.81362 0.81873 0.82488 0.82713 0.83776 Beta virt. eigenvalues -- 0.83994 0.84142 0.84882 0.85439 0.86201 Beta virt. eigenvalues -- 0.86618 0.87628 0.87819 0.88554 0.89430 Beta virt. eigenvalues -- 0.89765 0.90127 0.91146 0.91374 0.92046 Beta virt. eigenvalues -- 0.93059 0.93378 0.94195 0.94846 0.95432 Beta virt. eigenvalues -- 0.95683 0.96426 0.97000 0.97730 0.98137 Beta virt. eigenvalues -- 0.98633 0.99090 0.99871 1.00625 1.01208 Beta virt. eigenvalues -- 1.01975 1.03039 1.04178 1.04315 1.04532 Beta virt. eigenvalues -- 1.05996 1.06659 1.07346 1.08300 1.09065 Beta virt. eigenvalues -- 1.09271 1.09878 1.10222 1.10354 1.11113 Beta virt. eigenvalues -- 1.11962 1.12098 1.13242 1.13504 1.14170 Beta virt. eigenvalues -- 1.15066 1.15872 1.16231 1.16840 1.18181 Beta virt. eigenvalues -- 1.18603 1.18778 1.19670 1.19781 1.22105 Beta virt. eigenvalues -- 1.22724 1.23020 1.23833 1.24445 1.25982 Beta virt. eigenvalues -- 1.26156 1.27156 1.28169 1.28996 1.29369 Beta virt. eigenvalues -- 1.29822 1.31005 1.32322 1.32835 1.33322 Beta virt. eigenvalues -- 1.33982 1.34777 1.35559 1.36691 1.36906 Beta virt. eigenvalues -- 1.37333 1.38499 1.39811 1.40475 1.41589 Beta virt. eigenvalues -- 1.42087 1.43111 1.43651 1.44092 1.45299 Beta virt. eigenvalues -- 1.46386 1.47163 1.47558 1.48681 1.50165 Beta virt. eigenvalues -- 1.50406 1.51202 1.51997 1.52995 1.53535 Beta virt. eigenvalues -- 1.54103 1.54628 1.55053 1.56135 1.56720 Beta virt. eigenvalues -- 1.57281 1.57839 1.58465 1.59174 1.60134 Beta virt. eigenvalues -- 1.60826 1.60872 1.61836 1.61931 1.62811 Beta virt. eigenvalues -- 1.63474 1.64041 1.64387 1.64798 1.65171 Beta virt. eigenvalues -- 1.65684 1.66612 1.67302 1.68474 1.69222 Beta virt. eigenvalues -- 1.69246 1.70417 1.71745 1.71972 1.72903 Beta virt. eigenvalues -- 1.73461 1.74163 1.74302 1.76184 1.76738 Beta virt. eigenvalues -- 1.76874 1.77929 1.78831 1.79503 1.80014 Beta virt. eigenvalues -- 1.81004 1.81625 1.83320 1.83915 1.84835 Beta virt. eigenvalues -- 1.85785 1.86274 1.87704 1.88872 1.89630 Beta virt. eigenvalues -- 1.90784 1.91309 1.92911 1.93165 1.94112 Beta virt. eigenvalues -- 1.95692 1.95894 1.96774 1.97097 1.97610 Beta virt. eigenvalues -- 1.98718 2.00311 2.01425 2.01880 2.03501 Beta virt. eigenvalues -- 2.04057 2.04607 2.06456 2.07524 2.08697 Beta virt. eigenvalues -- 2.09548 2.10267 2.11162 2.12023 2.12718 Beta virt. eigenvalues -- 2.14431 2.15298 2.15809 2.16558 2.18880 Beta virt. eigenvalues -- 2.19477 2.20045 2.20601 2.21802 2.22492 Beta virt. eigenvalues -- 2.23935 2.24019 2.25209 2.25839 2.26915 Beta virt. eigenvalues -- 2.28030 2.30437 2.31206 2.32284 2.32811 Beta virt. eigenvalues -- 2.34875 2.36200 2.36426 2.36824 2.37775 Beta virt. eigenvalues -- 2.38614 2.40721 2.42442 2.43480 2.43611 Beta virt. eigenvalues -- 2.47889 2.48613 2.51508 2.53381 2.54444 Beta virt. eigenvalues -- 2.56773 2.59480 2.60712 2.61377 2.63711 Beta virt. eigenvalues -- 2.67896 2.68345 2.69891 2.72403 2.74120 Beta virt. eigenvalues -- 2.76268 2.76710 2.78569 2.80979 2.85028 Beta virt. eigenvalues -- 2.92684 2.95655 3.00372 3.02743 3.03672 Beta virt. eigenvalues -- 3.05113 3.06865 3.11138 3.16762 3.17312 Beta virt. eigenvalues -- 3.19355 3.22352 3.22975 3.23885 3.25677 Beta virt. eigenvalues -- 3.27293 3.29280 3.30507 3.32830 3.33452 Beta virt. eigenvalues -- 3.34643 3.34782 3.36605 3.36912 3.38994 Beta virt. eigenvalues -- 3.40391 3.42217 3.43460 3.44398 3.44768 Beta virt. eigenvalues -- 3.45924 3.47362 3.48384 3.49225 3.50128 Beta virt. eigenvalues -- 3.50276 3.51882 3.53272 3.54328 3.55214 Beta virt. eigenvalues -- 3.55808 3.56697 3.57870 3.59340 3.60455 Beta virt. eigenvalues -- 3.61112 3.62174 3.62492 3.63727 3.65258 Beta virt. eigenvalues -- 3.66148 3.66587 3.69183 3.69379 3.70914 Beta virt. eigenvalues -- 3.72541 3.72785 3.73908 3.74478 3.74850 Beta virt. eigenvalues -- 3.75612 3.77510 3.78722 3.79037 3.80460 Beta virt. eigenvalues -- 3.81879 3.83014 3.83884 3.84593 3.85919 Beta virt. eigenvalues -- 3.88100 3.88410 3.89819 3.90815 3.92131 Beta virt. eigenvalues -- 3.92845 3.94104 3.95844 3.96947 3.97865 Beta virt. eigenvalues -- 3.98480 4.00485 4.02595 4.03706 4.04158 Beta virt. eigenvalues -- 4.05086 4.06180 4.06755 4.08436 4.09703 Beta virt. eigenvalues -- 4.10457 4.11182 4.12136 4.13416 4.14470 Beta virt. eigenvalues -- 4.15480 4.16939 4.20540 4.21810 4.23869 Beta virt. eigenvalues -- 4.24468 4.25225 4.29333 4.30871 4.31795 Beta virt. eigenvalues -- 4.34079 4.35155 4.36794 4.38919 4.40118 Beta virt. eigenvalues -- 4.41085 4.43502 4.43716 4.44782 4.46276 Beta virt. eigenvalues -- 4.48389 4.49403 4.51603 4.52455 4.53699 Beta virt. eigenvalues -- 4.54886 4.56484 4.57352 4.58870 4.59606 Beta virt. eigenvalues -- 4.60458 4.61110 4.62449 4.64247 4.66055 Beta virt. eigenvalues -- 4.68149 4.68753 4.70692 4.72522 4.73753 Beta virt. eigenvalues -- 4.75002 4.76582 4.77491 4.78984 4.80063 Beta virt. eigenvalues -- 4.81042 4.83674 4.84675 4.85874 4.86643 Beta virt. eigenvalues -- 4.88040 4.90096 4.90956 4.92098 4.95184 Beta virt. eigenvalues -- 4.98202 4.99024 4.99675 5.01259 5.01975 Beta virt. eigenvalues -- 5.03722 5.06310 5.06943 5.08015 5.10007 Beta virt. eigenvalues -- 5.12197 5.13240 5.13547 5.15826 5.17016 Beta virt. eigenvalues -- 5.18595 5.19943 5.20252 5.22339 5.24464 Beta virt. eigenvalues -- 5.24767 5.25697 5.29204 5.29734 5.31168 Beta virt. eigenvalues -- 5.32796 5.34914 5.36810 5.37996 5.40582 Beta virt. eigenvalues -- 5.41183 5.42798 5.44752 5.46034 5.47823 Beta virt. eigenvalues -- 5.50036 5.52661 5.53048 5.55639 5.57782 Beta virt. eigenvalues -- 5.60947 5.62316 5.63189 5.69202 5.70848 Beta virt. eigenvalues -- 5.72827 5.77461 5.80766 5.84148 5.85775 Beta virt. eigenvalues -- 5.87245 5.88271 5.90157 5.91433 5.93377 Beta virt. eigenvalues -- 5.96108 5.96907 5.98819 6.01611 6.03112 Beta virt. eigenvalues -- 6.05050 6.07220 6.08850 6.09908 6.26371 Beta virt. eigenvalues -- 6.30197 6.31570 6.34920 6.37464 6.41645 Beta virt. eigenvalues -- 6.48679 6.53146 6.55718 6.57313 6.59526 Beta virt. eigenvalues -- 6.60004 6.63567 6.64645 6.66912 6.69046 Beta virt. eigenvalues -- 6.73419 6.75316 6.78195 6.88896 6.90352 Beta virt. eigenvalues -- 6.92615 7.04414 7.07525 7.19740 7.21127 Beta virt. eigenvalues -- 7.24064 7.35732 7.42958 7.51350 7.82200 Beta virt. eigenvalues -- 7.98083 8.36868 13.53050 15.67458 17.04887 Beta virt. eigenvalues -- 17.47471 17.49291 17.80220 18.05886 19.40747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364349 0.474283 0.008501 -0.004684 -0.092058 -0.019018 2 C 0.474283 6.954585 0.436538 0.419533 -0.561188 0.087525 3 H 0.008501 0.436538 0.370012 -0.005243 0.000522 -0.024463 4 H -0.004684 0.419533 -0.005243 0.404193 -0.034868 0.008052 5 C -0.092058 -0.561188 0.000522 -0.034868 6.773576 -0.551802 6 C -0.019018 0.087525 -0.024463 0.008052 -0.551802 6.339694 7 H 0.000760 -0.041135 -0.020031 0.001515 -0.188172 0.328348 8 H -0.028996 -0.133313 -0.002089 -0.005415 0.003017 0.410167 9 C 0.003112 -0.004187 0.005077 0.001266 0.077999 0.020874 10 H 0.001844 0.009532 0.000687 0.000203 -0.054113 0.018149 11 H -0.000412 -0.007524 0.001065 -0.000426 0.103523 -0.047437 12 C 0.000156 -0.004926 0.000150 0.000141 -0.057543 0.009270 13 H 0.000136 0.001508 0.000212 0.000046 -0.000311 -0.012157 14 H 0.000102 -0.000652 0.000000 0.000033 0.010417 -0.016104 15 H -0.000048 0.000611 0.000033 0.000016 -0.007252 0.007965 16 C 0.004354 -0.123036 -0.016794 -0.019094 -0.718432 -0.081183 17 H -0.003156 -0.027126 -0.004875 0.003115 -0.050482 0.014736 18 H 0.001768 0.013675 0.002680 -0.004780 -0.043522 -0.077762 19 H -0.000127 -0.033908 -0.004954 -0.010716 -0.154389 0.022600 20 O 0.012242 0.035332 -0.006667 -0.018665 -0.380515 0.116710 21 O 0.011221 0.013948 -0.002485 0.004443 -0.092120 -0.046099 7 8 9 10 11 12 1 H 0.000760 -0.028996 0.003112 0.001844 -0.000412 0.000156 2 C -0.041135 -0.133313 -0.004187 0.009532 -0.007524 -0.004926 3 H -0.020031 -0.002089 0.005077 0.000687 0.001065 0.000150 4 H 0.001515 -0.005415 0.001266 0.000203 -0.000426 0.000141 5 C -0.188172 0.003017 0.077999 -0.054113 0.103523 -0.057543 6 C 0.328348 0.410167 0.020874 0.018149 -0.047437 0.009270 7 H 0.704486 -0.081397 -0.047554 0.020949 -0.063510 -0.013598 8 H -0.081397 0.614506 -0.090916 -0.029179 0.027733 -0.005140 9 C -0.047554 -0.090916 5.744683 0.422404 0.388958 -0.059381 10 H 0.020949 -0.029179 0.422404 0.387358 -0.045136 -0.017654 11 H -0.063510 0.027733 0.388958 -0.045136 0.498706 -0.048700 12 C -0.013598 -0.005140 -0.059381 -0.017654 -0.048700 6.076473 13 H -0.006610 -0.008174 0.017668 0.000316 -0.005204 0.394472 14 H -0.006502 -0.003457 0.007538 -0.005124 0.004098 0.390005 15 H -0.001331 0.002855 -0.037521 0.001739 -0.005331 0.425740 16 C 0.042107 0.030205 -0.042140 -0.001824 -0.027913 0.000297 17 H -0.002665 0.009985 -0.007565 -0.003012 0.003412 0.001717 18 H 0.002031 -0.003328 0.007871 0.003034 -0.007627 -0.004493 19 H 0.009761 0.000681 0.001758 0.001038 -0.002031 0.000017 20 O 0.006602 -0.008335 0.032012 -0.001531 -0.002561 0.002637 21 O 0.022353 -0.025687 0.008987 0.019663 -0.006238 -0.002031 13 14 15 16 17 18 1 H 0.000136 0.000102 -0.000048 0.004354 -0.003156 0.001768 2 C 0.001508 -0.000652 0.000611 -0.123036 -0.027126 0.013675 3 H 0.000212 0.000000 0.000033 -0.016794 -0.004875 0.002680 4 H 0.000046 0.000033 0.000016 -0.019094 0.003115 -0.004780 5 C -0.000311 0.010417 -0.007252 -0.718432 -0.050482 -0.043522 6 C -0.012157 -0.016104 0.007965 -0.081183 0.014736 -0.077762 7 H -0.006610 -0.006502 -0.001331 0.042107 -0.002665 0.002031 8 H -0.008174 -0.003457 0.002855 0.030205 0.009985 -0.003328 9 C 0.017668 0.007538 -0.037521 -0.042140 -0.007565 0.007871 10 H 0.000316 -0.005124 0.001739 -0.001824 -0.003012 0.003034 11 H -0.005204 0.004098 -0.005331 -0.027913 0.003412 -0.007627 12 C 0.394472 0.390005 0.425740 0.000297 0.001717 -0.004493 13 H 0.353386 0.013173 -0.006060 0.000955 -0.000029 -0.000093 14 H 0.013173 0.343041 -0.005079 -0.000119 -0.000086 -0.000126 15 H -0.006060 -0.005079 0.356471 0.000530 0.000165 -0.000253 16 C 0.000955 -0.000119 0.000530 6.833875 0.409346 0.398724 17 H -0.000029 -0.000086 0.000165 0.409346 0.382099 -0.031307 18 H -0.000093 -0.000126 -0.000253 0.398724 -0.031307 0.429655 19 H -0.000060 0.000017 -0.000020 0.511315 0.004769 -0.004523 20 O 0.000023 -0.000128 0.000332 0.061348 -0.004700 0.037676 21 O 0.000290 -0.000567 -0.000233 0.015980 0.001058 -0.005026 19 20 21 1 H -0.000127 0.012242 0.011221 2 C -0.033908 0.035332 0.013948 3 H -0.004954 -0.006667 -0.002485 4 H -0.010716 -0.018665 0.004443 5 C -0.154389 -0.380515 -0.092120 6 C 0.022600 0.116710 -0.046099 7 H 0.009761 0.006602 0.022353 8 H 0.000681 -0.008335 -0.025687 9 C 0.001758 0.032012 0.008987 10 H 0.001038 -0.001531 0.019663 11 H -0.002031 -0.002561 -0.006238 12 C 0.000017 0.002637 -0.002031 13 H -0.000060 0.000023 0.000290 14 H 0.000017 -0.000128 -0.000567 15 H -0.000020 0.000332 -0.000233 16 C 0.511315 0.061348 0.015980 17 H 0.004769 -0.004700 0.001058 18 H -0.004523 0.037676 -0.005026 19 H 0.418183 0.024274 -0.002657 20 O 0.024274 8.677971 -0.264146 21 O -0.002657 -0.264146 8.776174 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000786 -0.006942 -0.002937 0.001735 -0.005256 0.003830 2 C -0.006942 -0.006583 0.007191 -0.001493 0.016884 0.009145 3 H -0.002937 0.007191 0.011097 -0.007455 0.017599 -0.003585 4 H 0.001735 -0.001493 -0.007455 0.007151 -0.012866 0.002318 5 C -0.005256 0.016884 0.017599 -0.012866 -0.042130 0.046735 6 C 0.003830 0.009145 -0.003585 0.002318 0.046735 0.029646 7 H 0.007936 -0.002471 -0.016623 0.003647 -0.064341 -0.044358 8 H -0.003623 0.006280 0.004719 -0.001280 0.027475 -0.005687 9 C -0.000483 0.002498 0.001337 -0.000249 0.004437 0.003928 10 H 0.000450 0.001080 -0.000312 0.000087 -0.003148 0.005561 11 H -0.000592 -0.000458 0.000788 -0.000144 0.008794 -0.010269 12 C -0.000005 0.000258 0.000062 -0.000007 0.006549 -0.004266 13 H -0.000031 -0.000090 0.000029 -0.000014 0.000003 0.001307 14 H -0.000039 -0.000122 -0.000035 0.000016 -0.000561 -0.000262 15 H 0.000010 0.000051 0.000003 0.000001 0.000995 -0.000931 16 C 0.003227 -0.002696 -0.008949 0.005650 -0.030113 -0.005641 17 H 0.000130 -0.000358 -0.000526 0.000188 0.003092 -0.003246 18 H 0.000001 0.001188 0.000298 -0.000149 0.005965 -0.000211 19 H 0.000820 0.000690 -0.002408 0.001598 -0.016663 0.000985 20 O 0.001514 -0.022891 -0.003356 0.005337 0.008359 -0.002333 21 O -0.004022 -0.003077 0.003066 -0.004239 0.029231 -0.022294 7 8 9 10 11 12 1 H 0.007936 -0.003623 -0.000483 0.000450 -0.000592 -0.000005 2 C -0.002471 0.006280 0.002498 0.001080 -0.000458 0.000258 3 H -0.016623 0.004719 0.001337 -0.000312 0.000788 0.000062 4 H 0.003647 -0.001280 -0.000249 0.000087 -0.000144 -0.000007 5 C -0.064341 0.027475 0.004437 -0.003148 0.008794 0.006549 6 C -0.044358 -0.005687 0.003928 0.005561 -0.010269 -0.004266 7 H 0.223707 -0.055712 -0.040251 0.019471 -0.037730 -0.005160 8 H -0.055712 0.016966 0.010895 -0.007574 0.008725 0.000661 9 C -0.040251 0.010895 0.016613 -0.011925 0.010129 0.003412 10 H 0.019471 -0.007574 -0.011925 0.024801 -0.024452 -0.000571 11 H -0.037730 0.008725 0.010129 -0.024452 0.042806 0.001007 12 C -0.005160 0.000661 0.003412 -0.000571 0.001007 -0.002716 13 H -0.003445 0.001064 -0.000132 -0.000442 0.000786 0.000635 14 H -0.004630 0.002694 0.000914 -0.003060 0.003009 0.000041 15 H 0.000663 -0.000557 0.000702 0.000545 -0.000788 0.000032 16 C 0.017575 -0.005902 -0.003426 0.003112 -0.005879 -0.000214 17 H 0.001015 -0.000611 0.000754 -0.000186 0.000539 -0.000071 18 H -0.003922 0.000588 0.000764 -0.000648 0.002126 -0.000083 19 H 0.003800 -0.000953 -0.001301 0.000474 -0.001187 0.000038 20 O -0.010922 0.005064 0.007401 -0.014374 0.007775 0.000031 21 O 0.009038 -0.006333 -0.002780 0.009850 -0.003845 -0.001585 13 14 15 16 17 18 1 H -0.000031 -0.000039 0.000010 0.003227 0.000130 0.000001 2 C -0.000090 -0.000122 0.000051 -0.002696 -0.000358 0.001188 3 H 0.000029 -0.000035 0.000003 -0.008949 -0.000526 0.000298 4 H -0.000014 0.000016 0.000001 0.005650 0.000188 -0.000149 5 C 0.000003 -0.000561 0.000995 -0.030113 0.003092 0.005965 6 C 0.001307 -0.000262 -0.000931 -0.005641 -0.003246 -0.000211 7 H -0.003445 -0.004630 0.000663 0.017575 0.001015 -0.003922 8 H 0.001064 0.002694 -0.000557 -0.005902 -0.000611 0.000588 9 C -0.000132 0.000914 0.000702 -0.003426 0.000754 0.000764 10 H -0.000442 -0.003060 0.000545 0.003112 -0.000186 -0.000648 11 H 0.000786 0.003009 -0.000788 -0.005879 0.000539 0.002126 12 C 0.000635 0.000041 0.000032 -0.000214 -0.000071 -0.000083 13 H 0.000219 0.000056 0.000170 0.000053 0.000020 0.000018 14 H 0.000056 0.002096 0.000072 0.000099 0.000013 -0.000075 15 H 0.000170 0.000072 -0.000656 -0.000138 -0.000036 0.000014 16 C 0.000053 0.000099 -0.000138 0.029392 -0.001907 -0.004365 17 H 0.000020 0.000013 -0.000036 -0.001907 -0.003053 0.003109 18 H 0.000018 -0.000075 0.000014 -0.004365 0.003109 -0.001304 19 H -0.000009 0.000040 -0.000005 0.008014 0.000176 -0.002993 20 O 0.000080 0.000597 -0.000051 0.008745 0.001022 -0.000417 21 O -0.000143 -0.000680 -0.000066 0.000346 -0.000046 -0.000298 19 20 21 1 H 0.000820 0.001514 -0.004022 2 C 0.000690 -0.022891 -0.003077 3 H -0.002408 -0.003356 0.003066 4 H 0.001598 0.005337 -0.004239 5 C -0.016663 0.008359 0.029231 6 C 0.000985 -0.002333 -0.022294 7 H 0.003800 -0.010922 0.009038 8 H -0.000953 0.005064 -0.006333 9 C -0.001301 0.007401 -0.002780 10 H 0.000474 -0.014374 0.009850 11 H -0.001187 0.007775 -0.003845 12 C 0.000038 0.000031 -0.001585 13 H -0.000009 0.000080 -0.000143 14 H 0.000040 0.000597 -0.000680 15 H -0.000005 -0.000051 -0.000066 16 C 0.008014 0.008745 0.000346 17 H 0.000176 0.001022 -0.000046 18 H -0.002993 -0.000417 -0.000298 19 H 0.006182 0.004780 -0.000368 20 O 0.004780 0.461072 -0.167070 21 O -0.000368 -0.167070 0.875109 Mulliken charges and spin densities: 1 2 1 H 0.265669 -0.003490 2 C -1.510077 -0.001916 3 H 0.262124 0.000004 4 H 0.261335 -0.000168 5 C 2.017713 0.001040 6 C -0.508064 0.000370 7 H 0.333594 -0.002716 8 H 0.326277 -0.003103 9 C -0.450943 0.003236 10 H 0.270658 -0.001261 11 H 0.242553 0.001139 12 C -1.087608 -0.001954 13 H 0.256514 0.000134 14 H 0.269520 0.000184 15 H 0.266672 0.000030 16 C -1.278498 0.006982 17 H 0.304603 0.000017 18 H 0.285726 -0.000395 19 H 0.218972 0.001710 20 O -0.319911 0.290363 21 O -0.426827 0.709793 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.720949 -0.005570 5 C 2.017713 0.001040 6 C 0.151806 -0.005449 9 C 0.062267 0.003114 12 C -0.294902 -0.001606 16 C -0.469198 0.008315 20 O -0.319911 0.290363 21 O -0.426827 0.709793 Electronic spatial extent (au): = 1194.6110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6206 Y= -2.7308 Z= 0.8941 Tot= 2.9397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3429 YY= -53.8673 ZZ= -51.0862 XY= 3.1917 XZ= -1.5767 YZ= 1.2038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4225 YY= -2.1018 ZZ= 0.6793 XY= 3.1917 XZ= -1.5767 YZ= 1.2038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2637 YYY= -0.4098 ZZZ= -3.4613 XYY= 2.0384 XXY= -0.0399 XXZ= -1.7803 XZZ= -2.0083 YZZ= 1.4685 YYZ= 1.8200 XYZ= -2.1848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.1622 YYYY= -378.5438 ZZZZ= -252.4805 XXXY= -6.4595 XXXZ= -2.9617 YYYX= -0.3017 YYYZ= -1.3855 ZZZX= 0.4720 ZZZY= -2.9096 XXYY= -228.3424 XXZZ= -204.7220 YYZZ= -100.3943 XXYZ= 1.4269 YYXZ= -0.3189 ZZXY= -2.5542 N-N= 4.099704148571D+02 E-N=-1.721843640126D+03 KE= 3.841950221319D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48029 -0.17138 -0.16021 2 C(13) 0.00248 2.78952 0.99537 0.93048 3 H(1) -0.00040 -1.77195 -0.63227 -0.59106 4 H(1) -0.00023 -1.02859 -0.36702 -0.34310 5 C(13) -0.00899 -10.10897 -3.60713 -3.37199 6 C(13) 0.00238 2.67254 0.95363 0.89146 7 H(1) -0.00037 -1.65656 -0.59110 -0.55257 8 H(1) -0.00012 -0.53764 -0.19184 -0.17934 9 C(13) -0.00049 -0.55386 -0.19763 -0.18475 10 H(1) 0.00001 0.06452 0.02302 0.02152 11 H(1) 0.00003 0.11990 0.04278 0.04000 12 C(13) 0.00011 0.12174 0.04344 0.04061 13 H(1) 0.00004 0.16407 0.05854 0.05473 14 H(1) 0.00000 -0.00841 -0.00300 -0.00281 15 H(1) 0.00005 0.20574 0.07341 0.06863 16 C(13) -0.00108 -1.21485 -0.43349 -0.40523 17 H(1) -0.00048 -2.12637 -0.75874 -0.70928 18 H(1) -0.00011 -0.49657 -0.17719 -0.16564 19 H(1) -0.00006 -0.27603 -0.09849 -0.09207 20 O(17) 0.03998 -24.23553 -8.64784 -8.08410 21 O(17) 0.03875 -23.49229 -8.38263 -7.83618 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007104 -0.001331 0.008435 2 Atom -0.008140 -0.003626 0.011765 3 Atom -0.003204 0.002368 0.000835 4 Atom 0.000917 0.000889 -0.001806 5 Atom -0.006019 0.009135 -0.003117 6 Atom 0.007124 -0.004513 -0.002611 7 Atom -0.001081 0.001597 -0.000516 8 Atom 0.001265 -0.002821 0.001557 9 Atom 0.004757 -0.000862 -0.003895 10 Atom 0.009116 -0.004027 -0.005089 11 Atom 0.001702 0.000578 -0.002280 12 Atom 0.002634 -0.001070 -0.001564 13 Atom 0.001325 -0.000507 -0.000818 14 Atom 0.002982 -0.001586 -0.001396 15 Atom 0.001845 -0.000803 -0.001042 16 Atom -0.003820 0.009000 -0.005180 17 Atom -0.002117 0.004536 -0.002419 18 Atom -0.003631 0.006525 -0.002894 19 Atom -0.003296 0.007140 -0.003845 20 Atom 1.480621 -0.796524 -0.684097 21 Atom 2.745364 -1.489976 -1.255388 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002597 -0.004113 -0.007938 2 Atom 0.001368 -0.012341 -0.005152 3 Atom 0.000485 -0.000885 -0.004385 4 Atom 0.006055 -0.004538 -0.004619 5 Atom -0.003122 0.001542 -0.007231 6 Atom -0.001009 0.016272 -0.000860 7 Atom -0.002750 0.002634 -0.003541 8 Atom -0.006263 0.009694 -0.004888 9 Atom -0.004504 0.000538 -0.000067 10 Atom -0.004228 -0.003498 0.001618 11 Atom -0.003524 -0.000549 0.000537 12 Atom -0.001274 0.000651 -0.000244 13 Atom -0.001166 0.000796 -0.000375 14 Atom -0.000551 0.001323 -0.000134 15 Atom -0.000797 -0.000048 0.000035 16 Atom -0.000950 -0.000629 0.000452 17 Atom -0.000715 -0.000045 -0.000439 18 Atom -0.002779 -0.001167 0.004431 19 Atom 0.003237 0.000564 0.002223 20 Atom 0.187916 -0.543990 -0.098904 21 Atom 0.363417 -1.008127 -0.101896 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -4.401 -1.570 -1.468 0.9695 -0.1976 0.1450 1 H(1) Bbb -0.0057 -3.064 -1.093 -1.022 0.0985 0.8558 0.5078 Bcc 0.0140 7.465 2.664 2.490 -0.2244 -0.4780 0.8492 Baa -0.0141 -1.898 -0.677 -0.633 0.8901 0.1018 0.4443 2 C(13) Bbb -0.0047 -0.637 -0.227 -0.212 -0.1906 0.9686 0.1598 Bcc 0.0189 2.535 0.904 0.845 -0.4140 -0.2269 0.8815 Baa -0.0035 -1.868 -0.667 -0.623 0.8691 0.2479 0.4280 3 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 -0.4844 0.6019 0.6349 Bcc 0.0061 3.280 1.170 1.094 0.1002 0.7591 -0.6432 Baa -0.0053 -2.812 -1.003 -0.938 -0.0095 0.6059 0.7955 4 H(1) Bbb -0.0051 -2.734 -0.976 -0.912 0.7814 -0.4919 0.3839 Bcc 0.0104 5.546 1.979 1.850 0.6239 0.6252 -0.4688 Baa -0.0067 -0.897 -0.320 -0.299 0.9162 -0.0023 -0.4006 5 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.3585 0.4514 0.8172 Bcc 0.0131 1.761 0.628 0.587 -0.1789 0.8923 -0.4144 Baa -0.0147 -1.976 -0.705 -0.659 -0.5970 0.0086 0.8022 6 C(13) Bbb -0.0046 -0.615 -0.220 -0.205 0.0496 0.9984 0.0262 Bcc 0.0193 2.592 0.925 0.865 0.8007 -0.0554 0.5964 Baa -0.0035 -1.879 -0.670 -0.627 -0.5899 0.2205 0.7768 7 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.6626 0.6820 0.3095 Bcc 0.0062 3.310 1.181 1.104 -0.4616 0.6973 -0.5484 Baa -0.0087 -4.629 -1.652 -1.544 0.7577 0.3514 -0.5499 8 H(1) Bbb -0.0060 -3.195 -1.140 -1.066 0.0028 0.8409 0.5412 Bcc 0.0147 7.824 2.792 2.610 0.6526 -0.4116 0.6361 Baa -0.0040 -0.535 -0.191 -0.178 -0.1872 -0.2498 0.9500 9 C(13) Bbb -0.0033 -0.442 -0.158 -0.147 0.4485 0.8387 0.3090 Bcc 0.0073 0.977 0.349 0.326 0.8740 -0.4839 0.0450 Baa -0.0063 -3.351 -1.196 -1.118 0.0528 -0.5154 0.8553 10 H(1) Bbb -0.0050 -2.651 -0.946 -0.884 0.3585 0.8092 0.4654 Bcc 0.0112 6.002 2.142 2.002 0.9320 -0.2820 -0.2275 Baa -0.0025 -1.311 -0.468 -0.437 0.5286 0.6989 -0.4819 11 H(1) Bbb -0.0023 -1.245 -0.444 -0.415 0.3865 0.3073 0.8696 Bcc 0.0048 2.557 0.912 0.853 0.7558 -0.6459 -0.1077 Baa -0.0017 -0.225 -0.080 -0.075 -0.0813 0.2214 0.9718 12 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.3189 0.9296 -0.1851 Bcc 0.0031 0.420 0.150 0.140 0.9443 -0.2948 0.1461 Baa -0.0011 -0.580 -0.207 -0.193 -0.4688 -0.4522 0.7587 13 H(1) Bbb -0.0011 -0.568 -0.203 -0.190 0.1890 0.7877 0.5863 Bcc 0.0022 1.148 0.410 0.383 0.8628 -0.4183 0.2838 Baa -0.0018 -0.943 -0.337 -0.315 -0.2819 -0.1575 0.9464 14 H(1) Bbb -0.0016 -0.879 -0.314 -0.293 0.0647 0.9811 0.1826 Bcc 0.0034 1.822 0.650 0.608 0.9573 -0.1127 0.2664 Baa -0.0011 -0.564 -0.201 -0.188 -0.1309 -0.5277 0.8393 15 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 0.2341 0.8062 0.5434 Bcc 0.0021 1.103 0.394 0.368 0.9634 -0.2676 -0.0180 Baa -0.0054 -0.728 -0.260 -0.243 0.3619 -0.0054 0.9322 16 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.9292 0.0826 -0.3603 Bcc 0.0091 1.219 0.435 0.407 -0.0751 0.9966 0.0349 Baa -0.0025 -1.320 -0.471 -0.440 0.2988 0.0900 0.9501 17 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.9485 0.0812 -0.3061 Bcc 0.0046 2.475 0.883 0.826 -0.1047 0.9926 -0.0611 Baa -0.0047 -2.488 -0.888 -0.830 0.1808 -0.3230 0.9290 18 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 0.9557 0.2806 -0.0885 Bcc 0.0090 4.803 1.714 1.602 -0.2321 0.9038 0.3595 Baa -0.0043 -2.303 -0.822 -0.768 0.4975 -0.2987 0.8144 19 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.8248 -0.1278 -0.5507 Bcc 0.0085 4.530 1.616 1.511 0.2686 0.9458 0.1828 Baa -0.8662 62.680 22.366 20.908 0.1053 0.7075 0.6988 20 O(17) Bbb -0.7609 55.056 19.645 18.365 -0.2231 0.7016 -0.6768 Bcc 1.6271 -117.736 -42.011 -39.272 0.9691 0.0846 -0.2317 Baa -1.5283 110.588 39.461 36.888 0.0214 0.9082 0.4181 21 O(17) Bbb -1.4883 107.691 38.427 35.922 0.2444 -0.4102 0.8786 Bcc 3.0166 -218.279 -77.887 -72.810 0.9694 0.0834 -0.2308 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000321740 -0.002813250 -0.002348688 2 6 0.000905033 -0.000370774 -0.000835856 3 1 -0.000000097 0.002882208 -0.002534830 4 1 0.003828848 0.000160193 0.000879768 5 6 -0.000742778 0.004779522 -0.002849949 6 6 -0.000446604 -0.000561298 -0.000516127 7 1 -0.000781006 0.002630906 -0.002599226 8 1 -0.000179748 -0.002840589 -0.002023327 9 6 -0.000466624 0.000068722 0.000483159 10 1 0.000355069 -0.002613339 0.002919225 11 1 -0.000471710 0.003289436 0.002186158 12 6 -0.000541198 -0.000147060 -0.000163750 13 1 -0.001481995 0.002656077 -0.002796955 14 1 -0.000531409 -0.003592423 -0.001909106 15 1 -0.003398233 -0.000132685 0.002674559 16 6 0.000291451 0.000397006 0.000902349 17 1 -0.000759163 0.003614090 -0.001307785 18 1 -0.001640605 0.000276584 0.003212783 19 1 0.003492786 0.000793739 0.001476194 20 8 0.002393548 0.011171023 0.013604027 21 8 -0.000147302 -0.019648090 -0.008452624 ------------------------------------------------------------------- Cartesian Forces: Max 0.019648090 RMS 0.003997014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021328446 RMS 0.003149189 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00270 0.00294 0.00316 0.00322 0.00387 Eigenvalues --- 0.00404 0.03118 0.03549 0.03762 0.04688 Eigenvalues --- 0.04804 0.05442 0.05458 0.05526 0.05578 Eigenvalues --- 0.05699 0.05712 0.06108 0.06918 0.08188 Eigenvalues --- 0.08958 0.12102 0.12647 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.16964 0.21889 Eigenvalues --- 0.21992 0.25000 0.28743 0.28907 0.29057 Eigenvalues --- 0.29551 0.29671 0.32009 0.33733 0.33916 Eigenvalues --- 0.33917 0.33975 0.33990 0.33994 0.34090 Eigenvalues --- 0.34153 0.34153 0.34187 0.34231 0.34380 Eigenvalues --- 0.34394 0.61980 RFO step: Lambda=-2.68507746D-03 EMin= 2.70075023D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02632713 RMS(Int)= 0.00010008 Iteration 2 RMS(Cart)= 0.00014290 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 -0.00361 0.00000 -0.01041 -0.01041 2.05629 R2 2.07073 -0.00379 0.00000 -0.01100 -0.01100 2.05973 R3 2.07016 -0.00388 0.00000 -0.01127 -0.01127 2.05889 R4 2.88868 -0.00698 0.00000 -0.02342 -0.02342 2.86525 R5 2.90543 -0.00813 0.00000 -0.02802 -0.02802 2.87740 R6 2.88624 -0.00675 0.00000 -0.02255 -0.02255 2.86369 R7 2.84127 -0.01010 0.00000 -0.03129 -0.03129 2.80998 R8 2.07783 -0.00377 0.00000 -0.01109 -0.01109 2.06674 R9 2.07341 -0.00348 0.00000 -0.01016 -0.01016 2.06324 R10 2.90198 -0.00713 0.00000 -0.02444 -0.02444 2.87754 R11 2.07372 -0.00391 0.00000 -0.01141 -0.01141 2.06231 R12 2.07471 -0.00396 0.00000 -0.01157 -0.01157 2.06314 R13 2.89884 -0.00643 0.00000 -0.02193 -0.02193 2.87690 R14 2.07471 -0.00409 0.00000 -0.01198 -0.01198 2.06273 R15 2.07347 -0.00406 0.00000 -0.01186 -0.01186 2.06160 R16 2.07178 -0.00431 0.00000 -0.01255 -0.01255 2.05923 R17 2.07073 -0.00385 0.00000 -0.01119 -0.01119 2.05953 R18 2.06694 -0.00353 0.00000 -0.01020 -0.01020 2.05674 R19 2.06942 -0.00383 0.00000 -0.01110 -0.01110 2.05832 R20 2.49407 -0.02133 0.00000 -0.03426 -0.03426 2.45980 A1 1.89518 0.00063 0.00000 0.00320 0.00318 1.89836 A2 1.89654 0.00072 0.00000 0.00477 0.00476 1.90130 A3 1.93401 -0.00075 0.00000 -0.00476 -0.00477 1.92924 A4 1.89014 0.00066 0.00000 0.00440 0.00440 1.89454 A5 1.91454 -0.00064 0.00000 -0.00413 -0.00414 1.91040 A6 1.93246 -0.00056 0.00000 -0.00307 -0.00308 1.92938 A7 1.94567 -0.00007 0.00000 -0.00221 -0.00221 1.94347 A8 1.95330 0.00040 0.00000 0.00258 0.00256 1.95586 A9 1.88056 0.00007 0.00000 0.00344 0.00343 1.88398 A10 1.99318 -0.00055 0.00000 -0.00555 -0.00555 1.98763 A11 1.89487 -0.00003 0.00000 -0.00098 -0.00097 1.89390 A12 1.78520 0.00023 0.00000 0.00368 0.00367 1.78887 A13 1.86961 0.00075 0.00000 0.00179 0.00179 1.87140 A14 1.87336 0.00073 0.00000 0.00170 0.00169 1.87506 A15 2.03610 -0.00273 0.00000 -0.01387 -0.01388 2.02223 A16 1.85770 -0.00027 0.00000 0.00459 0.00457 1.86227 A17 1.91053 0.00083 0.00000 0.00354 0.00352 1.91405 A18 1.90823 0.00085 0.00000 0.00372 0.00369 1.91192 A19 1.91197 0.00008 0.00000 -0.00190 -0.00189 1.91008 A20 1.92265 0.00013 0.00000 -0.00148 -0.00147 1.92118 A21 1.95323 -0.00120 0.00000 -0.00648 -0.00649 1.94675 A22 1.86032 -0.00005 0.00000 0.00347 0.00346 1.86378 A23 1.90971 0.00057 0.00000 0.00366 0.00364 1.91335 A24 1.90358 0.00053 0.00000 0.00328 0.00326 1.90685 A25 1.94302 -0.00058 0.00000 -0.00383 -0.00384 1.93918 A26 1.94033 -0.00060 0.00000 -0.00405 -0.00406 1.93627 A27 1.94005 -0.00022 0.00000 -0.00074 -0.00074 1.93931 A28 1.87874 0.00049 0.00000 0.00184 0.00183 1.88057 A29 1.87900 0.00050 0.00000 0.00371 0.00371 1.88271 A30 1.87976 0.00050 0.00000 0.00360 0.00360 1.88337 A31 1.91532 -0.00074 0.00000 -0.00494 -0.00495 1.91037 A32 1.94674 -0.00081 0.00000 -0.00518 -0.00519 1.94155 A33 1.93122 -0.00047 0.00000 -0.00231 -0.00231 1.92891 A34 1.89085 0.00068 0.00000 0.00310 0.00308 1.89394 A35 1.88973 0.00067 0.00000 0.00453 0.00453 1.89426 A36 1.88853 0.00076 0.00000 0.00531 0.00531 1.89384 A37 1.97972 -0.00403 0.00000 -0.01593 -0.01593 1.96379 D1 0.95703 0.00009 0.00000 0.00038 0.00039 0.95742 D2 -3.06974 -0.00039 0.00000 -0.00690 -0.00690 -3.07664 D3 -1.12040 0.00013 0.00000 0.00071 0.00071 -1.11969 D4 -1.13529 0.00019 0.00000 0.00208 0.00208 -1.13322 D5 1.12112 -0.00028 0.00000 -0.00520 -0.00521 1.11591 D6 3.07046 0.00023 0.00000 0.00240 0.00240 3.07287 D7 3.06279 0.00013 0.00000 0.00117 0.00118 3.06397 D8 -0.96398 -0.00034 0.00000 -0.00611 -0.00611 -0.97009 D9 0.98536 0.00017 0.00000 0.00150 0.00150 0.98686 D10 1.00275 0.00018 0.00000 -0.00338 -0.00337 0.99938 D11 -0.98650 -0.00022 0.00000 -0.01032 -0.01031 -0.99681 D12 -3.13345 -0.00003 0.00000 -0.00690 -0.00689 -3.14034 D13 -1.23245 0.00015 0.00000 -0.00028 -0.00029 -1.23274 D14 3.06148 -0.00025 0.00000 -0.00723 -0.00723 3.05425 D15 0.91453 -0.00005 0.00000 -0.00380 -0.00381 0.91072 D16 3.07164 0.00019 0.00000 -0.00108 -0.00109 3.07055 D17 1.08238 -0.00020 0.00000 -0.00803 -0.00803 1.07436 D18 -1.06457 -0.00001 0.00000 -0.00461 -0.00461 -1.06918 D19 -1.21096 0.00014 0.00000 0.00481 0.00482 -1.20615 D20 2.97667 0.00030 0.00000 0.00753 0.00753 2.98420 D21 0.87336 0.00020 0.00000 0.00584 0.00584 0.87920 D22 1.02035 -0.00008 0.00000 -0.00076 -0.00076 1.01960 D23 -1.07520 0.00008 0.00000 0.00196 0.00196 -1.07324 D24 3.10468 -0.00002 0.00000 0.00027 0.00027 3.10495 D25 3.06370 -0.00024 0.00000 -0.00229 -0.00229 3.06141 D26 0.96814 -0.00008 0.00000 0.00043 0.00042 0.96857 D27 -1.13516 -0.00018 0.00000 -0.00126 -0.00127 -1.13643 D28 1.05055 -0.00009 0.00000 0.01920 0.01920 1.06974 D29 -1.05902 -0.00002 0.00000 0.02041 0.02041 -1.03861 D30 3.11151 0.00050 0.00000 0.02531 0.02531 3.13683 D31 0.94097 0.00000 0.00000 -0.00331 -0.00332 0.93765 D32 -1.10005 -0.00006 0.00000 -0.00554 -0.00554 -1.10559 D33 3.06224 -0.00001 0.00000 -0.00429 -0.00429 3.05795 D34 3.06663 -0.00031 0.00000 -0.00813 -0.00815 3.05849 D35 1.02561 -0.00038 0.00000 -0.01036 -0.01036 1.01525 D36 -1.09528 -0.00033 0.00000 -0.00911 -0.00912 -1.10440 D37 -1.18784 0.00032 0.00000 0.00149 0.00149 -1.18635 D38 3.05433 0.00025 0.00000 -0.00074 -0.00073 3.05360 D39 0.93343 0.00030 0.00000 0.00051 0.00051 0.93395 D40 1.04131 -0.00008 0.00000 -0.00234 -0.00234 1.03898 D41 -1.05326 0.00009 0.00000 0.00063 0.00063 -1.05263 D42 3.13604 0.00001 0.00000 -0.00072 -0.00072 3.13532 D43 -3.11930 -0.00038 0.00000 -0.00651 -0.00651 -3.12581 D44 1.06931 -0.00021 0.00000 -0.00354 -0.00355 1.06576 D45 -1.02457 -0.00029 0.00000 -0.00488 -0.00489 -1.02947 D46 -1.09053 0.00018 0.00000 0.00154 0.00156 -1.08897 D47 3.09808 0.00035 0.00000 0.00452 0.00452 3.10260 D48 1.00420 0.00027 0.00000 0.00317 0.00318 1.00738 Item Value Threshold Converged? Maximum Force 0.021328 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.086717 0.001800 NO RMS Displacement 0.026274 0.001200 NO Predicted change in Energy=-1.356124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.728993 0.523680 1.804411 2 6 0 -1.817784 -0.373376 1.194936 3 1 0 -1.659520 -1.245447 1.829338 4 1 0 -2.825225 -0.422677 0.783013 5 6 0 -0.787796 -0.364592 0.082285 6 6 0 0.620851 -0.186272 0.632192 7 1 0 0.795746 -0.997933 1.344045 8 1 0 0.632799 0.742441 1.206147 9 6 0 1.739079 -0.160988 -0.401073 10 1 0 1.517766 0.594017 -1.157371 11 1 0 1.792153 -1.120409 -0.919390 12 6 0 3.086706 0.137998 0.240944 13 1 0 3.339758 -0.612978 0.991598 14 1 0 3.076283 1.110985 0.734263 15 1 0 3.882502 0.148199 -0.503401 16 6 0 -0.939107 -1.555247 -0.842856 17 1 0 -0.657865 -2.464973 -0.312674 18 1 0 -0.303100 -1.456055 -1.720479 19 1 0 -1.972246 -1.652740 -1.173775 20 8 0 -1.092776 0.781032 -0.815288 21 8 0 -1.022937 1.927083 -0.202068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088141 0.000000 3 H 1.770666 1.089965 0.000000 4 H 1.772165 1.089517 1.769355 0.000000 5 C 2.154203 1.516227 2.141962 2.155344 0.000000 6 C 2.720275 2.509707 2.784799 3.457466 1.522656 7 H 2.983546 2.691253 2.514976 3.709057 2.121500 8 H 2.446188 2.692681 3.097547 3.673482 2.122894 9 C 4.166587 3.904309 4.207287 4.722648 2.580734 10 H 4.395286 4.194650 4.732780 4.864188 2.787705 11 H 4.745586 4.249716 4.414203 4.970431 2.868929 12 C 5.077808 5.022512 5.192646 5.963147 3.910183 13 H 5.257841 5.167107 5.108288 6.171445 4.233822 14 H 4.957905 5.134923 5.401832 6.097728 4.187303 15 H 6.079133 5.970733 6.172352 6.853784 4.734730 16 C 3.457438 2.514257 2.784886 2.735618 1.515401 17 H 3.815941 2.827203 2.660596 3.173161 2.141139 18 H 4.286883 3.459206 3.805973 3.700872 2.162448 19 H 3.696696 2.696558 3.046699 2.463666 2.154051 20 O 2.708104 2.428847 3.379625 2.646670 1.486978 21 O 2.548335 2.806334 3.820576 3.120897 2.321190 6 7 8 9 10 6 C 0.000000 7 H 1.093671 0.000000 8 H 1.091822 1.753417 0.000000 9 C 1.522731 2.153089 2.150161 0.000000 10 H 2.148451 3.051671 2.528124 1.091328 0.000000 11 H 2.156842 2.476079 3.054868 1.091769 1.752478 12 C 2.517671 2.784900 2.705296 1.522391 2.150536 13 H 2.775555 2.597000 3.034933 2.169332 3.065054 14 H 2.778928 3.165473 2.515773 2.166799 2.504896 15 H 3.469843 3.775545 3.719710 2.168025 2.493673 16 C 2.546238 2.846550 3.456685 3.051526 3.279403 17 H 2.778554 2.647623 3.776259 3.325883 3.847636 18 H 2.828621 3.287650 3.778152 2.754728 2.799186 19 H 3.483704 3.798680 4.264643 4.073858 4.150707 20 O 2.442825 3.375493 2.658063 3.013035 2.639494 21 O 2.804336 3.775420 2.475461 3.468195 3.024044 11 12 13 14 15 11 H 0.000000 12 C 2.146119 0.000000 13 H 2.510865 1.091550 0.000000 14 H 3.059849 1.090952 1.762864 0.000000 15 H 2.480317 1.089699 1.763230 1.763167 0.000000 16 C 2.766717 4.499874 4.749924 5.071435 5.124927 17 H 2.859816 4.593882 4.594780 5.275169 5.242135 18 H 2.268147 4.228353 4.619151 4.902620 4.644801 19 H 3.810353 5.549879 5.829865 6.063532 6.162049 20 O 3.456752 4.358576 4.985525 4.459936 5.025052 21 O 4.210284 4.504026 5.187471 4.283262 5.226716 16 17 18 19 20 16 C 0.000000 17 H 1.089858 0.000000 18 H 1.088378 1.767961 0.000000 19 H 1.089214 1.768846 1.767375 0.000000 20 O 2.341490 3.313354 2.539196 2.612513 0.000000 21 O 3.541788 4.408590 3.777481 3.828908 1.301672 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.740009 0.548775 1.789610 2 6 0 -1.829109 -0.353738 1.188293 3 1 0 -1.675767 -1.220230 1.831489 4 1 0 -2.835131 -0.404038 0.773037 5 6 0 -0.794920 -0.358416 0.079522 6 6 0 0.612160 -0.178951 0.633058 7 1 0 0.782017 -0.984351 1.353194 8 1 0 0.624643 0.755104 1.198268 9 6 0 1.734337 -0.166631 -0.396152 10 1 0 1.518066 0.581828 -1.160372 11 1 0 1.786577 -1.131053 -0.905191 12 6 0 3.080400 0.134538 0.248120 13 1 0 3.328445 -0.610037 1.006779 14 1 0 3.070945 1.112167 0.732196 15 1 0 3.879019 0.135428 -0.493265 16 6 0 -0.946203 -1.557316 -0.834914 17 1 0 -0.669600 -2.462797 -0.295112 18 1 0 -0.306612 -1.468241 -1.711016 19 1 0 -1.978367 -1.654967 -1.168813 20 8 0 -1.093192 0.779550 -0.829969 21 8 0 -1.022335 1.931136 -0.227326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7609781 1.3550821 1.1767254 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.4231968381 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.4095197164 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003581 0.001703 0.002307 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824410124 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076203 -0.000081726 0.000129358 2 6 -0.000690127 -0.000367256 0.000363223 3 1 -0.000140418 0.000117721 0.000014450 4 1 -0.000203327 -0.000024602 0.000263461 5 6 -0.000927878 0.001725678 -0.002961400 6 6 0.000415851 -0.000654813 0.000408032 7 1 0.000121086 0.000168457 0.000049980 8 1 0.000254199 -0.000291167 0.000141445 9 6 0.000617443 0.000057362 0.000482055 10 1 0.000026646 -0.000092148 -0.000184843 11 1 0.000156759 0.000157077 -0.000007008 12 6 0.000576877 0.000065708 -0.000601767 13 1 0.000021465 0.000041724 0.000039307 14 1 0.000062931 -0.000015046 0.000034980 15 1 0.000283225 0.000067312 0.000250897 16 6 -0.000026242 -0.001332836 0.000130423 17 1 -0.000079224 -0.000170001 -0.000256816 18 1 -0.000273707 -0.000165216 0.000006285 19 1 0.000026955 -0.000172375 -0.000103626 20 8 0.000742244 0.003158545 0.005253789 21 8 -0.000888555 -0.002192398 -0.003452225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005253789 RMS 0.001082013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210796 RMS 0.000760058 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.36D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0119D-01 Trust test= 9.34D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00294 0.00316 0.00325 0.00387 Eigenvalues --- 0.00405 0.03195 0.03590 0.03768 0.04731 Eigenvalues --- 0.04828 0.05468 0.05489 0.05570 0.05618 Eigenvalues --- 0.05744 0.05754 0.06118 0.06899 0.08127 Eigenvalues --- 0.08822 0.12051 0.12550 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16105 0.16128 0.16932 0.21899 Eigenvalues --- 0.22183 0.24444 0.28745 0.28978 0.29313 Eigenvalues --- 0.29612 0.30842 0.32953 0.33758 0.33914 Eigenvalues --- 0.33939 0.33979 0.33988 0.34048 0.34118 Eigenvalues --- 0.34151 0.34172 0.34220 0.34351 0.34384 Eigenvalues --- 0.37135 0.56555 RFO step: Lambda=-2.18870850D-04 EMin= 2.70352820D-03 Quartic linear search produced a step of -0.06514. Iteration 1 RMS(Cart)= 0.01289391 RMS(Int)= 0.00010884 Iteration 2 RMS(Cart)= 0.00011554 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 0.00000 0.00068 -0.00158 -0.00090 2.05539 R2 2.05973 -0.00011 0.00072 -0.00196 -0.00124 2.05849 R3 2.05889 0.00009 0.00073 -0.00147 -0.00073 2.05816 R4 2.86525 0.00132 0.00153 0.00062 0.00214 2.86740 R5 2.87740 0.00251 0.00183 0.00389 0.00571 2.88312 R6 2.86369 0.00162 0.00147 0.00166 0.00313 2.86682 R7 2.80998 -0.00031 0.00204 -0.00567 -0.00363 2.80635 R8 2.06674 -0.00007 0.00072 -0.00188 -0.00116 2.06558 R9 2.06324 -0.00017 0.00066 -0.00201 -0.00135 2.06190 R10 2.87754 0.00128 0.00159 0.00042 0.00201 2.87955 R11 2.06231 0.00006 0.00074 -0.00157 -0.00083 2.06149 R12 2.06314 -0.00013 0.00075 -0.00210 -0.00135 2.06179 R13 2.87690 0.00075 0.00143 -0.00093 0.00050 2.87740 R14 2.06273 0.00000 0.00078 -0.00181 -0.00103 2.06170 R15 2.06160 0.00000 0.00077 -0.00180 -0.00102 2.06058 R16 2.05923 0.00004 0.00082 -0.00180 -0.00099 2.05825 R17 2.05953 0.00000 0.00073 -0.00171 -0.00098 2.05855 R18 2.05674 -0.00018 0.00066 -0.00204 -0.00137 2.05536 R19 2.05832 0.00002 0.00072 -0.00162 -0.00090 2.05741 R20 2.45980 -0.00360 0.00223 -0.01059 -0.00836 2.45145 A1 1.89836 -0.00017 -0.00021 -0.00098 -0.00118 1.89718 A2 1.90130 -0.00023 -0.00031 -0.00015 -0.00046 1.90084 A3 1.92924 0.00012 0.00031 -0.00005 0.00026 1.92949 A4 1.89454 -0.00025 -0.00029 -0.00075 -0.00104 1.89350 A5 1.91040 0.00009 0.00027 -0.00033 -0.00006 1.91034 A6 1.92938 0.00042 0.00020 0.00220 0.00240 1.93178 A7 1.94347 0.00013 0.00014 -0.00197 -0.00185 1.94162 A8 1.95586 -0.00040 -0.00017 -0.00552 -0.00570 1.95016 A9 1.88398 -0.00021 -0.00022 -0.00018 -0.00039 1.88360 A10 1.98763 -0.00008 0.00036 -0.00224 -0.00191 1.98572 A11 1.89390 0.00030 0.00006 0.00617 0.00624 1.90014 A12 1.78887 0.00030 -0.00024 0.00495 0.00471 1.79358 A13 1.87140 -0.00037 -0.00012 0.00030 0.00018 1.87158 A14 1.87506 -0.00036 -0.00011 -0.00014 -0.00025 1.87481 A15 2.02223 0.00159 0.00090 0.00580 0.00670 2.02893 A16 1.86227 0.00011 -0.00030 -0.00291 -0.00321 1.85906 A17 1.91405 -0.00050 -0.00023 -0.00143 -0.00167 1.91238 A18 1.91192 -0.00055 -0.00024 -0.00223 -0.00248 1.90944 A19 1.91008 -0.00014 0.00012 -0.00012 0.00000 1.91008 A20 1.92118 -0.00011 0.00010 -0.00002 0.00008 1.92125 A21 1.94675 0.00070 0.00042 0.00255 0.00297 1.94972 A22 1.86378 0.00004 -0.00023 -0.00119 -0.00141 1.86237 A23 1.91335 -0.00023 -0.00024 -0.00041 -0.00064 1.91271 A24 1.90685 -0.00028 -0.00021 -0.00099 -0.00120 1.90565 A25 1.93918 -0.00006 0.00025 -0.00117 -0.00092 1.93827 A26 1.93627 -0.00001 0.00026 -0.00088 -0.00061 1.93566 A27 1.93931 0.00055 0.00005 0.00353 0.00358 1.94289 A28 1.88057 -0.00006 -0.00012 -0.00094 -0.00106 1.87950 A29 1.88271 -0.00022 -0.00024 -0.00032 -0.00056 1.88216 A30 1.88337 -0.00023 -0.00023 -0.00032 -0.00056 1.88281 A31 1.91037 0.00038 0.00032 0.00175 0.00207 1.91244 A32 1.94155 0.00022 0.00034 0.00051 0.00085 1.94240 A33 1.92891 0.00014 0.00015 0.00018 0.00033 1.92925 A34 1.89394 -0.00025 -0.00020 -0.00043 -0.00064 1.89330 A35 1.89426 -0.00027 -0.00029 -0.00092 -0.00122 1.89304 A36 1.89384 -0.00025 -0.00035 -0.00115 -0.00150 1.89234 A37 1.96379 0.00521 0.00104 0.01704 0.01807 1.98186 D1 0.95742 0.00016 -0.00003 0.00099 0.00096 0.95838 D2 -3.07664 -0.00018 0.00045 -0.00827 -0.00782 -3.08446 D3 -1.11969 -0.00015 -0.00005 -0.00530 -0.00534 -1.12503 D4 -1.13322 0.00023 -0.00014 0.00244 0.00230 -1.13091 D5 1.11591 -0.00011 0.00034 -0.00682 -0.00648 1.10943 D6 3.07287 -0.00008 -0.00016 -0.00385 -0.00400 3.06886 D7 3.06397 0.00022 -0.00008 0.00222 0.00214 3.06611 D8 -0.97009 -0.00011 0.00040 -0.00705 -0.00665 -0.97673 D9 0.98686 -0.00008 -0.00010 -0.00407 -0.00417 0.98270 D10 0.99938 -0.00027 0.00022 -0.00178 -0.00157 0.99781 D11 -0.99681 -0.00004 0.00067 0.00149 0.00216 -0.99465 D12 -3.14034 -0.00013 0.00045 0.00054 0.00099 -3.13936 D13 -1.23274 0.00024 0.00002 0.00942 0.00943 -1.22331 D14 3.05425 0.00047 0.00047 0.01269 0.01317 3.06742 D15 0.91072 0.00038 0.00025 0.01174 0.01199 0.92270 D16 3.07055 -0.00027 0.00007 0.00071 0.00078 3.07133 D17 1.07436 -0.00004 0.00052 0.00399 0.00451 1.07887 D18 -1.06918 -0.00013 0.00030 0.00303 0.00333 -1.06584 D19 -1.20615 0.00000 -0.00031 -0.00144 -0.00176 -1.20791 D20 2.98420 -0.00008 -0.00049 -0.00236 -0.00286 2.98134 D21 0.87920 -0.00001 -0.00038 -0.00136 -0.00175 0.87745 D22 1.01960 -0.00024 0.00005 -0.01088 -0.01082 1.00877 D23 -1.07324 -0.00033 -0.00013 -0.01179 -0.01192 -1.08516 D24 3.10495 -0.00025 -0.00002 -0.01080 -0.01081 3.09413 D25 3.06141 0.00026 0.00015 -0.00156 -0.00141 3.06000 D26 0.96857 0.00017 -0.00003 -0.00248 -0.00250 0.96606 D27 -1.13643 0.00025 0.00008 -0.00148 -0.00140 -1.13783 D28 1.06974 0.00006 -0.00125 -0.02696 -0.02821 1.04154 D29 -1.03861 -0.00014 -0.00133 -0.02805 -0.02937 -1.06798 D30 3.13683 -0.00034 -0.00165 -0.03088 -0.03254 3.10428 D31 0.93765 -0.00012 0.00022 -0.01940 -0.01919 0.91847 D32 -1.10559 -0.00002 0.00036 -0.01788 -0.01752 -1.12310 D33 3.05795 -0.00005 0.00028 -0.01832 -0.01804 3.03990 D34 3.05849 0.00014 0.00053 -0.01597 -0.01544 3.04304 D35 1.01525 0.00023 0.00068 -0.01445 -0.01378 1.00147 D36 -1.10440 0.00020 0.00059 -0.01489 -0.01430 -1.11871 D37 -1.18635 -0.00034 -0.00010 -0.02161 -0.02170 -1.20805 D38 3.05360 -0.00025 0.00005 -0.02008 -0.02003 3.03357 D39 0.93395 -0.00028 -0.00003 -0.02053 -0.02056 0.91339 D40 1.03898 -0.00007 0.00015 -0.00385 -0.00370 1.03528 D41 -1.05263 0.00006 -0.00004 -0.00131 -0.00135 -1.05398 D42 3.13532 -0.00001 0.00005 -0.00267 -0.00262 3.13270 D43 -3.12581 0.00006 0.00042 -0.00260 -0.00218 -3.12799 D44 1.06576 0.00018 0.00023 -0.00005 0.00018 1.06594 D45 -1.02947 0.00011 0.00032 -0.00141 -0.00110 -1.03056 D46 -1.08897 -0.00019 -0.00010 -0.00483 -0.00493 -1.09390 D47 3.10260 -0.00007 -0.00029 -0.00229 -0.00258 3.10002 D48 1.00738 -0.00013 -0.00021 -0.00365 -0.00385 1.00352 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.068328 0.001800 NO RMS Displacement 0.012884 0.001200 NO Predicted change in Energy=-1.177052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.720149 0.521216 1.809340 2 6 0 -1.815675 -0.370904 1.194515 3 1 0 -1.659572 -1.246686 1.823186 4 1 0 -2.825240 -0.413021 0.788055 5 6 0 -0.788357 -0.360780 0.077869 6 6 0 0.624880 -0.194900 0.628272 7 1 0 0.795127 -1.011316 1.334849 8 1 0 0.642496 0.727822 1.210329 9 6 0 1.749433 -0.166584 -0.399603 10 1 0 1.526727 0.582373 -1.160858 11 1 0 1.811611 -1.127100 -0.913355 12 6 0 3.093638 0.144269 0.244577 13 1 0 3.346769 -0.599379 1.001681 14 1 0 3.075471 1.119790 0.731427 15 1 0 3.893943 0.154121 -0.494153 16 6 0 -0.949266 -1.554506 -0.844404 17 1 0 -0.666582 -2.464405 -0.316357 18 1 0 -0.321186 -1.459006 -1.727229 19 1 0 -1.984509 -1.650798 -1.167434 20 8 0 -1.094170 0.786539 -0.814059 21 8 0 -1.059095 1.935004 -0.211853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087664 0.000000 3 H 1.768993 1.089307 0.000000 4 H 1.771171 1.089130 1.767845 0.000000 5 C 2.155028 1.517361 2.142423 2.157773 0.000000 6 C 2.721564 2.511558 2.784384 3.460699 1.525680 7 H 2.983356 2.691861 2.513846 3.709987 2.123822 8 H 2.446138 2.692592 3.094154 3.674919 2.124820 9 C 4.170192 3.910621 4.210549 4.732747 2.589608 10 H 4.400912 4.198592 4.733125 4.871210 2.789910 11 H 4.754298 4.262881 4.421772 4.990500 2.886106 12 C 5.075738 5.026842 5.198054 5.969845 3.918259 13 H 5.251829 5.171094 5.114423 6.178516 4.243775 14 H 4.951581 5.134192 5.404884 6.096811 4.189080 15 H 6.079381 5.977206 6.178498 6.863900 4.745131 16 C 3.456189 2.511727 2.777647 2.736273 1.517057 17 H 3.813467 2.825934 2.654527 3.176115 2.143708 18 H 4.287855 3.457464 3.800238 3.700139 2.163962 19 H 3.694417 2.691735 3.035243 2.462287 2.155390 20 O 2.710069 2.427883 3.377684 2.646189 1.485058 21 O 2.553627 2.804906 3.824279 3.103596 2.329777 6 7 8 9 10 6 C 0.000000 7 H 1.093056 0.000000 8 H 1.091108 1.750257 0.000000 9 C 1.523793 2.152346 2.148756 0.000000 10 H 2.149061 3.050186 2.534866 1.090891 0.000000 11 H 2.157299 2.470034 3.052474 1.091054 1.750633 12 C 2.521313 2.794140 2.698390 1.522657 2.149975 13 H 2.776997 2.606063 3.019617 2.168499 3.063603 14 H 2.782884 3.178945 2.510449 2.166186 2.503630 15 H 3.473963 3.782347 3.715683 2.170418 2.496318 16 C 2.548576 2.843784 3.458996 3.067108 3.285869 17 H 2.776842 2.640937 3.772899 3.335273 3.847941 18 H 2.835735 3.289819 3.786839 2.778563 2.811190 19 H 3.486131 3.794304 4.267639 4.090816 4.161235 20 O 2.449219 3.379280 2.667884 3.027589 2.651613 21 O 2.842195 3.809361 2.524936 3.512798 3.068663 11 12 13 14 15 11 H 0.000000 12 C 2.144942 0.000000 13 H 2.510490 1.091006 0.000000 14 H 3.057967 1.090410 1.761301 0.000000 15 H 2.480597 1.089178 1.762011 1.761948 0.000000 16 C 2.794615 4.518494 4.772443 5.082677 5.147694 17 H 2.878582 4.610757 4.617632 5.286517 5.261813 18 H 2.306811 4.256705 4.651860 4.922647 4.678672 19 H 3.840487 5.568089 5.850902 6.073320 6.186051 20 O 3.480724 4.367030 4.993958 4.459314 5.038210 21 O 4.255531 4.545355 5.225648 4.318447 5.271036 16 17 18 19 20 16 C 0.000000 17 H 1.089340 0.000000 18 H 1.087651 1.766547 0.000000 19 H 1.088737 1.767264 1.765445 0.000000 20 O 2.345722 3.316501 2.544377 2.618814 0.000000 21 O 3.548079 4.418121 3.789483 3.824592 1.297249 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.725563 0.527775 1.803531 2 6 0 -1.818923 -0.367162 1.192481 3 1 0 -1.661910 -1.239941 1.825090 4 1 0 -2.828010 -0.412806 0.785218 5 6 0 -0.790522 -0.360071 0.076808 6 6 0 0.621879 -0.189336 0.627872 7 1 0 0.792855 -1.002387 1.338144 8 1 0 0.637308 0.735925 1.205946 9 6 0 1.747395 -0.163499 -0.399013 10 1 0 1.524133 0.581766 -1.163721 11 1 0 1.811759 -1.126119 -0.908541 12 6 0 3.090418 0.152492 0.245132 13 1 0 3.344100 -0.587428 1.005695 14 1 0 3.070066 1.130078 0.727736 15 1 0 3.891434 0.160549 -0.492850 16 6 0 -0.948434 -1.558057 -0.840445 17 1 0 -0.664682 -2.465167 -0.308188 18 1 0 -0.319651 -1.465279 -1.723060 19 1 0 -1.983187 -1.657559 -1.164070 20 8 0 -1.097458 0.782840 -0.820378 21 8 0 -1.064984 1.933960 -0.223115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7535526 1.3453221 1.1677495 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.7619629504 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.7482958304 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002270 -0.001340 -0.002921 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824494377 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000114279 0.000244292 0.000272778 2 6 0.000021293 -0.000056596 0.000493407 3 1 -0.000007688 -0.000251871 0.000226725 4 1 -0.000275762 0.000025230 -0.000112833 5 6 -0.000591560 0.000838302 -0.000586791 6 6 -0.000024313 0.000111758 -0.000117788 7 1 -0.000058912 -0.000176930 0.000253349 8 1 0.000004345 0.000526538 0.000331126 9 6 -0.000057860 0.000102441 -0.000073958 10 1 -0.000093575 0.000232392 -0.000357224 11 1 -0.000107539 -0.000393859 -0.000303956 12 6 -0.000084764 0.000003544 -0.000004806 13 1 0.000156379 -0.000242367 0.000303261 14 1 0.000057057 0.000346138 0.000187081 15 1 0.000222531 -0.000019467 -0.000215066 16 6 0.000130145 0.000056811 -0.000128873 17 1 0.000116345 -0.000145396 0.000174031 18 1 0.000290602 -0.000015621 -0.000414897 19 1 -0.000299944 -0.000062482 -0.000172144 20 8 0.000307880 -0.000607745 -0.000026805 21 8 0.000409619 -0.000515113 0.000273384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838302 RMS 0.000277991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388121 RMS 0.000282647 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.43D-05 DEPred=-1.18D-04 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 5.0654D-01 2.5936D-01 Trust test= 7.16D-01 RLast= 8.65D-02 DXMaxT set to 3.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00288 0.00316 0.00378 0.00389 Eigenvalues --- 0.00410 0.03156 0.03571 0.03845 0.04718 Eigenvalues --- 0.04806 0.05448 0.05491 0.05566 0.05604 Eigenvalues --- 0.05729 0.05753 0.06072 0.07250 0.08165 Eigenvalues --- 0.08907 0.12077 0.12595 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16067 0.16144 0.16870 0.21859 Eigenvalues --- 0.22293 0.25316 0.28523 0.28948 0.29276 Eigenvalues --- 0.29620 0.30087 0.33743 0.33905 0.33938 Eigenvalues --- 0.33951 0.33982 0.34036 0.34116 0.34149 Eigenvalues --- 0.34172 0.34217 0.34318 0.34382 0.36051 Eigenvalues --- 0.37952 0.53151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.65380650D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79096 0.20904 Iteration 1 RMS(Cart)= 0.01018143 RMS(Int)= 0.00019346 Iteration 2 RMS(Cart)= 0.00018993 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 0.00034 0.00019 0.00044 0.00063 2.05602 R2 2.05849 0.00033 0.00026 0.00028 0.00054 2.05903 R3 2.05816 0.00030 0.00015 0.00041 0.00056 2.05872 R4 2.86740 0.00090 -0.00045 0.00331 0.00286 2.87026 R5 2.88312 0.00007 -0.00119 0.00259 0.00139 2.88451 R6 2.86682 0.00044 -0.00065 0.00248 0.00182 2.86864 R7 2.80635 -0.00116 0.00076 -0.00418 -0.00342 2.80293 R8 2.06558 0.00029 0.00024 0.00022 0.00046 2.06604 R9 2.06190 0.00062 0.00028 0.00090 0.00118 2.06308 R10 2.87955 0.00038 -0.00042 0.00192 0.00150 2.88105 R11 2.06149 0.00043 0.00017 0.00068 0.00085 2.06233 R12 2.06179 0.00048 0.00028 0.00059 0.00088 2.06267 R13 2.87740 0.00044 -0.00010 0.00145 0.00135 2.87875 R14 2.06170 0.00041 0.00021 0.00056 0.00078 2.06248 R15 2.06058 0.00039 0.00021 0.00051 0.00073 2.06131 R16 2.05825 0.00031 0.00021 0.00034 0.00055 2.05880 R17 2.05855 0.00024 0.00020 0.00017 0.00038 2.05893 R18 2.05536 0.00050 0.00029 0.00061 0.00089 2.05626 R19 2.05741 0.00034 0.00019 0.00044 0.00063 2.05805 R20 2.45145 -0.00032 0.00175 -0.00369 -0.00194 2.44951 A1 1.89718 -0.00011 0.00025 -0.00075 -0.00051 1.89667 A2 1.90084 -0.00010 0.00010 -0.00084 -0.00074 1.90010 A3 1.92949 0.00023 -0.00005 0.00131 0.00125 1.93075 A4 1.89350 -0.00002 0.00022 -0.00069 -0.00047 1.89303 A5 1.91034 0.00007 0.00001 0.00040 0.00041 1.91075 A6 1.93178 -0.00007 -0.00050 0.00051 0.00001 1.93179 A7 1.94162 -0.00003 0.00039 -0.00057 -0.00018 1.94144 A8 1.95016 0.00012 0.00119 -0.00010 0.00109 1.95125 A9 1.88360 0.00029 0.00008 0.00227 0.00235 1.88595 A10 1.98572 0.00000 0.00040 -0.00130 -0.00090 1.98482 A11 1.90014 -0.00036 -0.00130 -0.00150 -0.00280 1.89734 A12 1.79358 -0.00001 -0.00099 0.00153 0.00054 1.79412 A13 1.87158 0.00008 -0.00004 -0.00018 -0.00022 1.87136 A14 1.87481 0.00018 0.00005 0.00052 0.00057 1.87538 A15 2.02893 -0.00053 -0.00140 0.00076 -0.00064 2.02829 A16 1.85906 -0.00010 0.00067 -0.00124 -0.00057 1.85849 A17 1.91238 0.00023 0.00035 0.00025 0.00060 1.91298 A18 1.90944 0.00016 0.00052 -0.00028 0.00024 1.90968 A19 1.91008 0.00004 0.00000 0.00030 0.00030 1.91039 A20 1.92125 -0.00007 -0.00002 -0.00059 -0.00061 1.92064 A21 1.94972 -0.00003 -0.00062 0.00128 0.00066 1.95038 A22 1.86237 -0.00006 0.00030 -0.00136 -0.00106 1.86130 A23 1.91271 0.00002 0.00013 0.00014 0.00028 1.91298 A24 1.90565 0.00009 0.00025 0.00011 0.00036 1.90600 A25 1.93827 0.00010 0.00019 0.00013 0.00032 1.93859 A26 1.93566 0.00008 0.00013 0.00022 0.00035 1.93601 A27 1.94289 -0.00005 -0.00075 0.00111 0.00037 1.94326 A28 1.87950 -0.00007 0.00022 -0.00065 -0.00042 1.87908 A29 1.88216 -0.00003 0.00012 -0.00051 -0.00039 1.88177 A30 1.88281 -0.00002 0.00012 -0.00040 -0.00028 1.88253 A31 1.91244 -0.00016 -0.00043 -0.00004 -0.00048 1.91197 A32 1.94240 0.00008 -0.00018 0.00069 0.00051 1.94291 A33 1.92925 0.00012 -0.00007 0.00089 0.00082 1.93007 A34 1.89330 0.00000 0.00013 -0.00055 -0.00042 1.89288 A35 1.89304 0.00003 0.00025 -0.00027 -0.00001 1.89303 A36 1.89234 -0.00007 0.00031 -0.00077 -0.00046 1.89188 A37 1.98186 -0.00139 -0.00378 0.00309 -0.00069 1.98117 D1 0.95838 -0.00009 -0.00020 -0.00136 -0.00156 0.95682 D2 -3.08446 -0.00003 0.00164 -0.00367 -0.00203 -3.08650 D3 -1.12503 0.00018 0.00112 -0.00062 0.00050 -1.12453 D4 -1.13091 -0.00014 -0.00048 -0.00149 -0.00197 -1.13289 D5 1.10943 -0.00007 0.00135 -0.00380 -0.00245 1.10699 D6 3.06886 0.00013 0.00084 -0.00075 0.00009 3.06895 D7 3.06611 -0.00012 -0.00045 -0.00121 -0.00166 3.06445 D8 -0.97673 -0.00005 0.00139 -0.00352 -0.00213 -0.97886 D9 0.98270 0.00016 0.00087 -0.00047 0.00040 0.98310 D10 0.99781 -0.00001 0.00033 -0.00557 -0.00525 0.99257 D11 -0.99465 -0.00003 -0.00045 -0.00430 -0.00476 -0.99940 D12 -3.13936 -0.00001 -0.00021 -0.00487 -0.00507 3.13875 D13 -1.22331 -0.00014 -0.00197 -0.00387 -0.00584 -1.22915 D14 3.06742 -0.00016 -0.00275 -0.00260 -0.00535 3.06206 D15 0.92270 -0.00014 -0.00251 -0.00317 -0.00567 0.91703 D16 3.07133 0.00010 -0.00016 -0.00407 -0.00423 3.06710 D17 1.07887 0.00008 -0.00094 -0.00279 -0.00374 1.07513 D18 -1.06584 0.00010 -0.00070 -0.00336 -0.00406 -1.06990 D19 -1.20791 0.00009 0.00037 0.00058 0.00095 -1.20696 D20 2.98134 0.00015 0.00060 0.00086 0.00146 2.98280 D21 0.87745 0.00011 0.00037 0.00078 0.00114 0.87860 D22 1.00877 0.00015 0.00226 -0.00138 0.00089 1.00966 D23 -1.08516 0.00020 0.00249 -0.00110 0.00139 -1.08377 D24 3.09413 0.00016 0.00226 -0.00118 0.00108 3.09521 D25 3.06000 -0.00029 0.00029 -0.00286 -0.00256 3.05744 D26 0.96606 -0.00024 0.00052 -0.00258 -0.00206 0.96401 D27 -1.13783 -0.00028 0.00029 -0.00266 -0.00237 -1.14020 D28 1.04154 0.00011 0.00590 0.03828 0.04417 1.08571 D29 -1.06798 0.00019 0.00614 0.03849 0.04463 -1.02335 D30 3.10428 0.00036 0.00680 0.03989 0.04669 -3.13221 D31 0.91847 0.00000 0.00401 -0.00419 -0.00018 0.91828 D32 -1.12310 0.00009 0.00366 -0.00238 0.00128 -1.12182 D33 3.03990 0.00003 0.00377 -0.00296 0.00081 3.04071 D34 3.04304 -0.00009 0.00323 -0.00369 -0.00046 3.04259 D35 1.00147 -0.00001 0.00288 -0.00187 0.00101 1.00248 D36 -1.11871 -0.00006 0.00299 -0.00246 0.00053 -1.11817 D37 -1.20805 0.00002 0.00454 -0.00520 -0.00067 -1.20872 D38 3.03357 0.00010 0.00419 -0.00339 0.00080 3.03436 D39 0.91339 0.00005 0.00430 -0.00397 0.00032 0.91371 D40 1.03528 -0.00002 0.00077 -0.00338 -0.00260 1.03267 D41 -1.05398 -0.00005 0.00028 -0.00279 -0.00251 -1.05649 D42 3.13270 -0.00004 0.00055 -0.00318 -0.00263 3.13007 D43 -3.12799 0.00002 0.00045 -0.00205 -0.00160 -3.12958 D44 1.06594 0.00000 -0.00004 -0.00147 -0.00150 1.06443 D45 -1.03056 0.00000 0.00023 -0.00185 -0.00163 -1.03219 D46 -1.09390 0.00002 0.00103 -0.00354 -0.00251 -1.09642 D47 3.10002 -0.00001 0.00054 -0.00296 -0.00242 3.09760 D48 1.00352 0.00000 0.00081 -0.00335 -0.00254 1.00098 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.090822 0.001800 NO RMS Displacement 0.010165 0.001200 NO Predicted change in Energy=-2.669452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.726338 0.514584 1.815802 2 6 0 -1.819885 -0.375813 1.197595 3 1 0 -1.662627 -1.253427 1.823917 4 1 0 -2.829918 -0.418255 0.791534 5 6 0 -0.792247 -0.361015 0.079239 6 6 0 0.621457 -0.192213 0.629599 7 1 0 0.792061 -1.006545 1.338870 8 1 0 0.638730 0.732515 1.209653 9 6 0 1.746058 -0.166083 -0.399454 10 1 0 1.522467 0.580490 -1.163429 11 1 0 1.807431 -1.128303 -0.911094 12 6 0 3.091584 0.146770 0.242682 13 1 0 3.344893 -0.593558 1.003562 14 1 0 3.074952 1.124908 0.725180 15 1 0 3.891916 0.152367 -0.496491 16 6 0 -0.948931 -1.554156 -0.846101 17 1 0 -0.663683 -2.464119 -0.319131 18 1 0 -0.320043 -1.455670 -1.728606 19 1 0 -1.983701 -1.653611 -1.170809 20 8 0 -1.096848 0.786474 -0.809866 21 8 0 -1.011034 1.936410 -0.217856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087998 0.000000 3 H 1.769177 1.089594 0.000000 4 H 1.771215 1.089428 1.768020 0.000000 5 C 2.157510 1.518874 2.144263 2.159339 0.000000 6 C 2.723744 2.513260 2.787402 3.462558 1.526417 7 H 2.980542 2.690733 2.514302 3.710040 2.124479 8 H 2.451216 2.696911 3.101215 3.678399 2.126345 9 C 4.174710 3.912864 4.212461 4.735145 2.590393 10 H 4.408502 4.202412 4.736276 4.874692 2.790798 11 H 4.756318 4.262656 4.420096 4.990804 2.885796 12 C 5.081572 5.030654 5.202248 5.973666 3.920294 13 H 5.254056 5.173007 5.116998 6.180937 4.245513 14 H 4.961284 5.141476 5.413719 6.103544 4.192903 15 H 6.086270 5.981102 6.181707 6.867873 4.747253 16 C 3.459736 2.514706 2.780072 2.740480 1.518021 17 H 3.815737 2.828123 2.656374 3.179891 2.144359 18 H 4.292132 3.460963 3.803138 3.704971 2.165537 19 H 3.699614 2.696096 3.038358 2.468395 2.157078 20 O 2.713727 2.429731 3.379070 2.649413 1.483246 21 O 2.582443 2.829155 3.842977 3.141920 2.326864 6 7 8 9 10 6 C 0.000000 7 H 1.093302 0.000000 8 H 1.091734 1.750582 0.000000 9 C 1.524586 2.153661 2.150088 0.000000 10 H 2.150312 3.051831 2.536853 1.091340 0.000000 11 H 2.157901 2.471465 3.053863 1.091517 1.750672 12 C 2.523122 2.796350 2.700856 1.523370 2.151137 13 H 2.778135 2.607670 3.020639 2.169668 3.065204 14 H 2.786321 3.182971 2.514729 2.167353 2.504686 15 H 3.476021 3.784274 3.718968 2.171528 2.498477 16 C 2.549254 2.846933 3.460587 3.064181 3.281039 17 H 2.777271 2.644367 3.775173 3.330807 3.842100 18 H 2.836173 3.293615 3.786921 2.774609 2.803607 19 H 3.487692 3.797635 4.270520 4.088867 4.157460 20 O 2.445907 3.376383 2.663382 3.026205 2.651084 21 O 2.813226 3.786229 2.491760 3.472033 3.025104 11 12 13 14 15 11 H 0.000000 12 C 2.146173 0.000000 13 H 2.513095 1.091416 0.000000 14 H 3.059569 1.090796 1.761672 0.000000 15 H 2.481348 1.089467 1.762327 1.762313 0.000000 16 C 2.789822 4.517119 4.772937 5.083104 5.144730 17 H 2.870755 4.608081 4.617056 5.286691 5.256514 18 H 2.302530 4.253586 4.651853 4.920005 4.673809 19 H 3.836155 5.567571 5.851967 6.074941 6.183780 20 O 3.480152 4.365781 4.992201 4.458119 5.038657 21 O 4.220995 4.499598 5.183310 4.271198 5.224880 16 17 18 19 20 16 C 0.000000 17 H 1.089540 0.000000 18 H 1.088124 1.766827 0.000000 19 H 1.089071 1.767689 1.765807 0.000000 20 O 2.345579 3.315842 2.544547 2.621221 0.000000 21 O 3.547196 4.415379 3.777042 3.839590 1.296223 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.733906 0.528503 1.809225 2 6 0 -1.831409 -0.361893 1.191626 3 1 0 -1.681087 -1.239858 1.819157 4 1 0 -2.840684 -0.398513 0.783122 5 6 0 -0.800957 -0.354478 0.075788 6 6 0 0.612403 -0.193843 0.629465 7 1 0 0.776255 -1.008532 1.339918 8 1 0 0.633938 0.731314 1.208692 9 6 0 1.739665 -0.175608 -0.396842 10 1 0 1.522544 0.571596 -1.162066 11 1 0 1.796376 -1.138675 -0.907426 12 6 0 3.085510 0.129581 0.248307 13 1 0 3.332394 -0.611563 1.010503 14 1 0 3.073708 1.108263 0.729845 15 1 0 3.887673 0.129553 -0.488900 16 6 0 -0.962704 -1.547516 -0.848814 17 1 0 -0.684350 -2.458712 -0.320289 18 1 0 -0.331058 -1.453739 -1.729861 19 1 0 -1.997266 -1.640918 -1.175972 20 8 0 -1.096314 0.794013 -0.815141 21 8 0 -1.004884 1.943964 -0.224001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7478057 1.3510949 1.1716137 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.9135382391 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.8998631231 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001544 0.000867 0.005059 Ang= -0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824502604 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060023 0.000233659 0.000098646 2 6 0.000069627 0.000103431 -0.000177222 3 1 0.000026370 -0.000085438 0.000084754 4 1 -0.000099310 0.000008855 -0.000102005 5 6 0.000524354 0.000349132 -0.000239222 6 6 0.000139152 -0.000113790 0.000321520 7 1 0.000013077 -0.000134916 0.000050527 8 1 -0.000008377 0.000001270 -0.000005819 9 6 -0.000094625 -0.000018758 -0.000065205 10 1 -0.000001555 0.000108270 -0.000074015 11 1 -0.000018148 -0.000159073 -0.000092671 12 6 -0.000208693 0.000008502 0.000084003 13 1 0.000039470 -0.000099761 0.000099899 14 1 -0.000006623 0.000123106 0.000055380 15 1 0.000034495 -0.000025085 -0.000139149 16 6 -0.000032651 0.000141630 0.000066465 17 1 0.000017061 -0.000053655 0.000121648 18 1 0.000103968 0.000069020 -0.000075672 19 1 -0.000146858 -0.000007721 -0.000056534 20 8 -0.000221712 -0.001006523 -0.000630151 21 8 -0.000189045 0.000557845 0.000674825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006523 RMS 0.000228490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790200 RMS 0.000158187 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.23D-06 DEPred=-2.67D-05 R= 3.08D-01 Trust test= 3.08D-01 RLast= 8.07D-02 DXMaxT set to 3.01D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00269 0.00297 0.00314 0.00387 0.00406 Eigenvalues --- 0.00727 0.03157 0.03563 0.03779 0.04741 Eigenvalues --- 0.04793 0.05444 0.05493 0.05561 0.05603 Eigenvalues --- 0.05727 0.05748 0.06079 0.07988 0.08210 Eigenvalues --- 0.08908 0.12063 0.12570 0.15510 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16092 0.16726 0.17161 0.21473 Eigenvalues --- 0.22003 0.23879 0.27844 0.28929 0.29154 Eigenvalues --- 0.29587 0.29824 0.33744 0.33910 0.33933 Eigenvalues --- 0.33980 0.34010 0.34080 0.34122 0.34150 Eigenvalues --- 0.34177 0.34218 0.34298 0.34446 0.34555 Eigenvalues --- 0.38816 0.54065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.09952681D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53248 0.38228 0.08523 Iteration 1 RMS(Cart)= 0.00647298 RMS(Int)= 0.00007895 Iteration 2 RMS(Cart)= 0.00007679 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 0.00025 -0.00022 0.00077 0.00055 2.05657 R2 2.05903 0.00012 -0.00015 0.00050 0.00035 2.05939 R3 2.05872 0.00013 -0.00020 0.00055 0.00035 2.05907 R4 2.87026 -0.00011 -0.00152 0.00185 0.00033 2.87058 R5 2.88451 -0.00005 -0.00114 0.00112 -0.00002 2.88449 R6 2.86864 -0.00015 -0.00112 0.00114 0.00002 2.86866 R7 2.80293 -0.00029 0.00191 -0.00288 -0.00097 2.80196 R8 2.06604 0.00014 -0.00012 0.00048 0.00036 2.06640 R9 2.06308 0.00000 -0.00044 0.00074 0.00031 2.06338 R10 2.88105 -0.00010 -0.00087 0.00094 0.00007 2.88112 R11 2.06233 0.00013 -0.00033 0.00073 0.00041 2.06274 R12 2.06267 0.00018 -0.00029 0.00081 0.00052 2.06319 R13 2.87875 -0.00008 -0.00067 0.00081 0.00014 2.87889 R14 2.06248 0.00015 -0.00028 0.00071 0.00043 2.06291 R15 2.06131 0.00013 -0.00025 0.00066 0.00040 2.06171 R16 2.05880 0.00012 -0.00017 0.00052 0.00034 2.05914 R17 2.05893 0.00011 -0.00009 0.00038 0.00029 2.05922 R18 2.05626 0.00013 -0.00030 0.00074 0.00044 2.05669 R19 2.05805 0.00016 -0.00022 0.00063 0.00041 2.05845 R20 2.44951 0.00079 0.00162 -0.00098 0.00064 2.45014 A1 1.89667 0.00003 0.00034 -0.00028 0.00005 1.89672 A2 1.90010 0.00006 0.00039 -0.00046 -0.00008 1.90002 A3 1.93075 -0.00009 -0.00061 0.00053 -0.00008 1.93067 A4 1.89303 0.00003 0.00031 -0.00016 0.00015 1.89318 A5 1.91075 0.00004 -0.00019 0.00048 0.00029 1.91104 A6 1.93179 -0.00007 -0.00021 -0.00012 -0.00033 1.93146 A7 1.94144 -0.00005 0.00024 -0.00032 -0.00008 1.94136 A8 1.95125 0.00023 -0.00002 0.00073 0.00071 1.95196 A9 1.88595 -0.00032 -0.00107 -0.00003 -0.00109 1.88486 A10 1.98482 -0.00019 0.00058 -0.00092 -0.00034 1.98448 A11 1.89734 0.00038 0.00078 0.00026 0.00104 1.89838 A12 1.79412 -0.00006 -0.00065 0.00036 -0.00029 1.79383 A13 1.87136 0.00009 0.00009 -0.00019 -0.00010 1.87126 A14 1.87538 0.00012 -0.00025 0.00072 0.00048 1.87585 A15 2.02829 -0.00035 -0.00027 -0.00105 -0.00132 2.02697 A16 1.85849 -0.00004 0.00054 -0.00021 0.00033 1.85883 A17 1.91298 0.00010 -0.00014 0.00036 0.00023 1.91320 A18 1.90968 0.00011 0.00010 0.00041 0.00051 1.91019 A19 1.91039 0.00007 -0.00014 0.00033 0.00019 1.91057 A20 1.92064 0.00004 0.00028 -0.00035 -0.00007 1.92058 A21 1.95038 -0.00018 -0.00056 0.00011 -0.00045 1.94993 A22 1.86130 -0.00002 0.00062 -0.00066 -0.00004 1.86126 A23 1.91298 0.00003 -0.00007 0.00012 0.00005 1.91303 A24 1.90600 0.00008 -0.00006 0.00041 0.00034 1.90635 A25 1.93859 0.00003 -0.00007 0.00029 0.00022 1.93881 A26 1.93601 0.00001 -0.00011 0.00028 0.00017 1.93618 A27 1.94326 -0.00012 -0.00048 -0.00004 -0.00052 1.94274 A28 1.87908 0.00000 0.00029 -0.00023 0.00006 1.87914 A29 1.88177 0.00004 0.00023 -0.00023 0.00000 1.88177 A30 1.88253 0.00005 0.00018 -0.00011 0.00007 1.88260 A31 1.91197 -0.00009 0.00005 -0.00054 -0.00050 1.91147 A32 1.94291 -0.00008 -0.00031 0.00012 -0.00019 1.94272 A33 1.93007 0.00004 -0.00041 0.00070 0.00029 1.93036 A34 1.89288 0.00008 0.00025 -0.00010 0.00014 1.89303 A35 1.89303 0.00003 0.00011 0.00005 0.00015 1.89319 A36 1.89188 0.00003 0.00034 -0.00023 0.00011 1.89199 A37 1.98117 -0.00067 -0.00122 -0.00101 -0.00223 1.97895 D1 0.95682 0.00013 0.00065 0.00020 0.00084 0.95766 D2 -3.08650 0.00002 0.00162 -0.00072 0.00090 -3.08560 D3 -1.12453 -0.00010 0.00022 0.00008 0.00030 -1.12423 D4 -1.13289 0.00013 0.00073 -0.00008 0.00064 -1.13224 D5 1.10699 0.00002 0.00170 -0.00100 0.00070 1.10768 D6 3.06895 -0.00011 0.00030 -0.00020 0.00010 3.06905 D7 3.06445 0.00010 0.00059 -0.00011 0.00048 3.06493 D8 -0.97886 -0.00001 0.00156 -0.00103 0.00053 -0.97833 D9 0.98310 -0.00014 0.00017 -0.00023 -0.00006 0.98304 D10 0.99257 0.00014 0.00259 -0.00235 0.00024 0.99281 D11 -0.99940 0.00008 0.00204 -0.00236 -0.00033 -0.99973 D12 3.13875 0.00009 0.00229 -0.00274 -0.00045 3.13830 D13 -1.22915 0.00002 0.00193 -0.00232 -0.00039 -1.22954 D14 3.06206 -0.00004 0.00138 -0.00233 -0.00095 3.06111 D15 0.91703 -0.00003 0.00163 -0.00271 -0.00108 0.91595 D16 3.06710 -0.00004 0.00191 -0.00241 -0.00049 3.06661 D17 1.07513 -0.00010 0.00136 -0.00242 -0.00106 1.07407 D18 -1.06990 -0.00009 0.00161 -0.00280 -0.00119 -1.07109 D19 -1.20696 -0.00009 -0.00029 0.00127 0.00097 -1.20599 D20 2.98280 -0.00007 -0.00044 0.00168 0.00124 2.98404 D21 0.87860 -0.00008 -0.00039 0.00141 0.00103 0.87963 D22 1.00966 -0.00011 0.00051 0.00068 0.00119 1.01085 D23 -1.08377 -0.00010 0.00036 0.00109 0.00146 -1.08231 D24 3.09521 -0.00011 0.00042 0.00083 0.00125 3.09646 D25 3.05744 0.00021 0.00132 0.00077 0.00209 3.05952 D26 0.96401 0.00023 0.00118 0.00118 0.00236 0.96636 D27 -1.14020 0.00022 0.00123 0.00092 0.00215 -1.13805 D28 1.08571 -0.00028 -0.01825 -0.00891 -0.02716 1.05856 D29 -1.02335 -0.00026 -0.01836 -0.00866 -0.02702 -1.05037 D30 -3.13221 -0.00018 -0.01906 -0.00791 -0.02696 3.12401 D31 0.91828 0.00005 0.00172 0.00063 0.00235 0.92064 D32 -1.12182 0.00001 0.00089 0.00144 0.00233 -1.11949 D33 3.04071 0.00001 0.00116 0.00109 0.00225 3.04296 D34 3.04259 -0.00002 0.00153 -0.00008 0.00145 3.04403 D35 1.00248 -0.00005 0.00070 0.00072 0.00143 1.00391 D36 -1.11817 -0.00005 0.00097 0.00037 0.00134 -1.11683 D37 -1.20872 0.00006 0.00216 0.00011 0.00227 -1.20645 D38 3.03436 0.00002 0.00133 0.00092 0.00225 3.03661 D39 0.91371 0.00002 0.00160 0.00056 0.00216 0.91588 D40 1.03267 0.00001 0.00153 -0.00201 -0.00048 1.03220 D41 -1.05649 -0.00002 0.00129 -0.00210 -0.00081 -1.05731 D42 3.13007 -0.00001 0.00145 -0.00212 -0.00067 3.12940 D43 -3.12958 0.00000 0.00093 -0.00143 -0.00050 -3.13009 D44 1.06443 -0.00003 0.00069 -0.00153 -0.00084 1.06359 D45 -1.03219 -0.00002 0.00085 -0.00155 -0.00070 -1.03288 D46 -1.09642 0.00003 0.00160 -0.00192 -0.00033 -1.09674 D47 3.09760 0.00000 0.00135 -0.00202 -0.00067 3.09694 D48 1.00098 0.00001 0.00152 -0.00204 -0.00052 1.00046 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.057637 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-1.277112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.726149 0.518030 1.813681 2 6 0 -1.819003 -0.373529 1.196534 3 1 0 -1.662136 -1.250377 1.824351 4 1 0 -2.828798 -0.416597 0.789454 5 6 0 -0.790516 -0.359854 0.078710 6 6 0 0.622810 -0.190884 0.629958 7 1 0 0.792755 -1.004994 1.339933 8 1 0 0.640435 0.734544 1.209190 9 6 0 1.746898 -0.166660 -0.399757 10 1 0 1.524528 0.580764 -1.163564 11 1 0 1.805978 -1.129081 -0.911874 12 6 0 3.093168 0.143396 0.242346 13 1 0 3.345203 -0.597470 1.003454 14 1 0 3.078901 1.121902 0.724657 15 1 0 3.893271 0.146956 -0.497355 16 6 0 -0.946059 -1.553337 -0.846396 17 1 0 -0.661997 -2.463030 -0.318002 18 1 0 -0.315144 -1.455427 -1.727803 19 1 0 -1.980405 -1.652730 -1.173194 20 8 0 -1.095912 0.786516 -0.810712 21 8 0 -1.041534 1.933613 -0.208814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088288 0.000000 3 H 1.769598 1.089781 0.000000 4 H 1.771554 1.089613 1.768418 0.000000 5 C 2.157826 1.519047 2.144765 2.159392 0.000000 6 C 2.724218 2.513328 2.787486 3.462655 1.526406 7 H 2.981429 2.690835 2.514232 3.710106 2.124532 8 H 2.452144 2.697559 3.101640 3.679251 2.126808 9 C 4.174945 3.912364 4.212198 4.734310 2.589348 10 H 4.408494 4.202373 4.736617 4.874470 2.790597 11 H 4.755791 4.261071 4.419214 4.988316 2.883530 12 C 5.082840 5.030617 5.201755 5.973492 3.919571 13 H 5.255418 5.172664 5.116015 6.180356 4.244500 14 H 4.963783 5.142805 5.414284 6.105087 4.193476 15 H 6.087402 5.980822 6.181052 6.867291 4.746216 16 C 3.460507 2.515460 2.781625 2.740965 1.518030 17 H 3.816177 2.828161 2.657156 3.179524 2.144119 18 H 4.292735 3.461768 3.804501 3.705969 2.165582 19 H 3.701117 2.697780 3.041128 2.469774 2.157459 20 O 2.712328 2.428498 3.378328 2.647812 1.482735 21 O 2.561847 2.811115 3.828407 3.116783 2.325010 6 7 8 9 10 6 C 0.000000 7 H 1.093491 0.000000 8 H 1.091896 1.751082 0.000000 9 C 1.524623 2.154000 2.150614 0.000000 10 H 2.150641 3.052477 2.536775 1.091555 0.000000 11 H 2.158089 2.472378 3.054587 1.091792 1.751038 12 C 2.522827 2.795603 2.701877 1.523441 2.151396 13 H 2.777812 2.606585 3.021979 2.170064 3.065789 14 H 2.786532 3.182564 2.516135 2.167702 2.504853 15 H 3.475757 3.783624 3.720013 2.171358 2.498593 16 C 2.548970 2.846785 3.460751 3.061761 3.280058 17 H 2.777049 2.644035 3.775331 3.329080 3.841946 18 H 2.835112 3.292618 3.786162 2.770675 2.801576 19 H 3.487847 3.798129 4.271257 4.086489 4.156097 20 O 2.446394 3.376662 2.664134 3.026384 2.652083 21 O 2.826139 3.794555 2.505499 3.496135 3.053919 11 12 13 14 15 11 H 0.000000 12 C 2.146691 0.000000 13 H 2.514022 1.091645 0.000000 14 H 3.060310 1.091010 1.762068 0.000000 15 H 2.481308 1.089649 1.762661 1.762678 0.000000 16 C 2.785316 4.514379 4.769754 5.081871 5.141200 17 H 2.867577 4.605291 4.613481 5.285186 5.253061 18 H 2.295952 4.249036 4.646934 4.916983 4.668231 19 H 3.831343 5.565156 5.849228 6.074290 6.180266 20 O 3.478607 4.367027 4.993007 4.460819 5.039759 21 O 4.240602 4.528154 5.207632 4.302119 5.256205 16 17 18 19 20 16 C 0.000000 17 H 1.089693 0.000000 18 H 1.088356 1.767232 0.000000 19 H 1.089287 1.768089 1.766243 0.000000 20 O 2.344918 3.315206 2.544987 2.619856 0.000000 21 O 3.546046 4.414344 3.784251 3.830583 1.296560 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.734318 0.533308 1.803056 2 6 0 -1.826113 -0.362473 1.191893 3 1 0 -1.671354 -1.235018 1.826193 4 1 0 -2.834891 -0.407806 0.782544 5 6 0 -0.794771 -0.357152 0.076631 6 6 0 0.617242 -0.185141 0.630298 7 1 0 0.784906 -0.994386 1.346352 8 1 0 0.633925 0.744285 1.203120 9 6 0 1.743967 -0.168713 -0.396686 10 1 0 1.523976 0.573502 -1.166241 11 1 0 1.803796 -1.134708 -0.901943 12 6 0 3.088773 0.145050 0.246680 13 1 0 3.338439 -0.590642 1.013565 14 1 0 3.073842 1.126897 0.722134 15 1 0 3.890762 0.143014 -0.490982 16 6 0 -0.948643 -1.556957 -0.840543 17 1 0 -0.666455 -2.463109 -0.305109 18 1 0 -0.315426 -1.465536 -1.720995 19 1 0 -1.982209 -1.658043 -1.169283 20 8 0 -1.097235 0.783171 -0.821523 21 8 0 -1.043730 1.934398 -0.227483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7539266 1.3472964 1.1697428 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.8481778526 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.8345087762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002528 -0.000166 -0.003518 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824514612 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031636 -0.000017772 -0.000060390 2 6 0.000071193 -0.000097879 0.000033657 3 1 0.000010072 -0.000012830 -0.000019990 4 1 0.000002191 0.000004980 -0.000040330 5 6 -0.000127234 0.000164386 -0.000110304 6 6 0.000083665 -0.000043697 0.000051232 7 1 0.000022745 -0.000005763 -0.000014237 8 1 -0.000043792 -0.000006359 -0.000034306 9 6 0.000005880 -0.000015039 0.000013807 10 1 -0.000005683 0.000015021 0.000023107 11 1 0.000017867 0.000015612 0.000027229 12 6 -0.000072862 0.000001621 0.000020251 13 1 -0.000010856 -0.000000096 -0.000010002 14 1 -0.000010208 -0.000006842 -0.000006251 15 1 -0.000010174 -0.000005319 -0.000024469 16 6 -0.000011623 -0.000006666 0.000087983 17 1 0.000006937 -0.000013184 0.000012111 18 1 -0.000015779 0.000033418 0.000028051 19 1 -0.000002530 0.000026930 0.000023507 20 8 0.000005319 -0.000608824 -0.000283875 21 8 0.000053233 0.000578301 0.000283219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608824 RMS 0.000124961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645289 RMS 0.000071714 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-05 DEPred=-1.28D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 5.0654D-01 1.4331D-01 Trust test= 9.40D-01 RLast= 4.78D-02 DXMaxT set to 3.01D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00276 0.00299 0.00315 0.00387 0.00408 Eigenvalues --- 0.00779 0.03199 0.03568 0.03756 0.04736 Eigenvalues --- 0.04821 0.05447 0.05490 0.05569 0.05595 Eigenvalues --- 0.05731 0.05746 0.06088 0.07984 0.08204 Eigenvalues --- 0.08895 0.12082 0.12612 0.15963 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16065 0.16189 0.16849 0.17833 0.21814 Eigenvalues --- 0.21981 0.24948 0.27824 0.28946 0.29240 Eigenvalues --- 0.29632 0.30600 0.33580 0.33788 0.33927 Eigenvalues --- 0.33947 0.33983 0.34033 0.34115 0.34138 Eigenvalues --- 0.34171 0.34204 0.34236 0.34443 0.34734 Eigenvalues --- 0.37558 0.56650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.45477762D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75710 0.11123 0.08781 0.04386 Iteration 1 RMS(Cart)= 0.00176502 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 -0.00005 -0.00018 0.00012 -0.00005 2.05651 R2 2.05939 0.00000 -0.00010 0.00015 0.00004 2.05943 R3 2.05907 0.00001 -0.00013 0.00019 0.00007 2.05914 R4 2.87058 -0.00014 -0.00055 0.00015 -0.00040 2.87018 R5 2.88449 -0.00001 -0.00043 0.00038 -0.00005 2.88444 R6 2.86866 -0.00012 -0.00038 0.00004 -0.00034 2.86832 R7 2.80196 -0.00004 0.00084 -0.00076 0.00009 2.80205 R8 2.06640 0.00000 -0.00010 0.00014 0.00004 2.06644 R9 2.06338 -0.00002 -0.00017 0.00013 -0.00004 2.06335 R10 2.88112 -0.00009 -0.00030 0.00006 -0.00024 2.88088 R11 2.06274 0.00000 -0.00017 0.00020 0.00002 2.06276 R12 2.06319 -0.00003 -0.00018 0.00017 -0.00001 2.06318 R13 2.87889 -0.00010 -0.00023 -0.00002 -0.00025 2.87863 R14 2.06291 -0.00001 -0.00016 0.00018 0.00002 2.06293 R15 2.06171 -0.00001 -0.00015 0.00017 0.00002 2.06173 R16 2.05914 0.00001 -0.00011 0.00018 0.00007 2.05920 R17 2.05922 0.00002 -0.00008 0.00016 0.00009 2.05931 R18 2.05669 -0.00003 -0.00016 0.00014 -0.00003 2.05667 R19 2.05845 -0.00001 -0.00014 0.00017 0.00003 2.05848 R20 2.45014 0.00065 0.00047 0.00060 0.00107 2.45121 A1 1.89672 0.00004 0.00011 0.00017 0.00028 1.89700 A2 1.90002 0.00004 0.00014 0.00002 0.00016 1.90018 A3 1.93067 -0.00006 -0.00016 -0.00020 -0.00036 1.93031 A4 1.89318 0.00003 0.00007 0.00011 0.00019 1.89336 A5 1.91104 -0.00001 -0.00012 0.00013 0.00001 1.91105 A6 1.93146 -0.00004 -0.00003 -0.00022 -0.00025 1.93121 A7 1.94136 -0.00002 0.00012 -0.00033 -0.00020 1.94116 A8 1.95196 -0.00008 -0.00007 -0.00046 -0.00052 1.95143 A9 1.88486 0.00007 -0.00003 0.00045 0.00042 1.88528 A10 1.98448 0.00006 0.00028 -0.00016 0.00013 1.98461 A11 1.89838 -0.00004 -0.00016 0.00030 0.00014 1.89852 A12 1.79383 0.00001 -0.00021 0.00032 0.00011 1.79394 A13 1.87126 0.00003 0.00004 0.00031 0.00035 1.87161 A14 1.87585 -0.00004 -0.00018 -0.00029 -0.00047 1.87538 A15 2.02697 -0.00001 0.00011 -0.00026 -0.00015 2.02682 A16 1.85883 0.00001 0.00013 0.00011 0.00025 1.85907 A17 1.91320 -0.00001 -0.00006 0.00019 0.00013 1.91333 A18 1.91019 0.00002 -0.00005 -0.00002 -0.00007 1.91012 A19 1.91057 0.00000 -0.00009 -0.00002 -0.00011 1.91047 A20 1.92058 0.00002 0.00009 0.00007 0.00016 1.92074 A21 1.94993 -0.00003 -0.00011 -0.00011 -0.00021 1.94972 A22 1.86126 0.00001 0.00021 0.00003 0.00024 1.86151 A23 1.91303 0.00001 -0.00002 -0.00005 -0.00007 1.91297 A24 1.90635 0.00000 -0.00008 0.00008 0.00000 1.90635 A25 1.93881 -0.00001 -0.00006 0.00005 -0.00001 1.93880 A26 1.93618 -0.00001 -0.00006 0.00006 0.00000 1.93618 A27 1.94274 -0.00003 -0.00008 -0.00017 -0.00025 1.94249 A28 1.87914 0.00001 0.00009 0.00002 0.00011 1.87925 A29 1.88177 0.00002 0.00007 0.00000 0.00008 1.88185 A30 1.88260 0.00002 0.00004 0.00005 0.00009 1.88269 A31 1.91147 0.00001 0.00009 -0.00001 0.00008 1.91155 A32 1.94272 -0.00004 -0.00006 -0.00016 -0.00022 1.94250 A33 1.93036 -0.00004 -0.00019 -0.00006 -0.00025 1.93011 A34 1.89303 0.00002 0.00005 0.00014 0.00019 1.89321 A35 1.89319 0.00002 0.00002 0.00010 0.00012 1.89330 A36 1.89199 0.00003 0.00010 0.00001 0.00011 1.89210 A37 1.97895 0.00003 -0.00016 0.00002 -0.00014 1.97881 D1 0.95766 0.00000 -0.00004 0.00003 -0.00001 0.95765 D2 -3.08560 0.00000 0.00039 -0.00082 -0.00043 -3.08602 D3 -1.12423 0.00001 0.00010 -0.00042 -0.00032 -1.12455 D4 -1.13224 -0.00001 0.00000 -0.00014 -0.00013 -1.13238 D5 1.10768 0.00000 0.00044 -0.00099 -0.00055 1.10713 D6 3.06905 0.00000 0.00014 -0.00059 -0.00045 3.06860 D7 3.06493 -0.00001 0.00001 -0.00022 -0.00021 3.06472 D8 -0.97833 -0.00001 0.00044 -0.00107 -0.00063 -0.97896 D9 0.98304 0.00000 0.00014 -0.00067 -0.00053 0.98251 D10 0.99281 -0.00003 0.00070 0.00128 0.00198 0.99479 D11 -0.99973 -0.00004 0.00061 0.00115 0.00176 -0.99797 D12 3.13830 -0.00003 0.00073 0.00159 0.00232 3.14062 D13 -1.22954 0.00004 0.00045 0.00232 0.00277 -1.22678 D14 3.06111 0.00003 0.00036 0.00218 0.00254 3.06365 D15 0.91595 0.00005 0.00048 0.00262 0.00311 0.91906 D16 3.06661 0.00002 0.00064 0.00182 0.00247 3.06907 D17 1.07407 0.00001 0.00055 0.00169 0.00224 1.07631 D18 -1.07109 0.00003 0.00068 0.00213 0.00281 -1.06828 D19 -1.20599 0.00003 -0.00028 0.00002 -0.00027 -1.20625 D20 2.98404 0.00002 -0.00037 -0.00004 -0.00041 2.98363 D21 0.87963 0.00003 -0.00032 0.00009 -0.00023 0.87940 D22 1.01085 -0.00001 0.00007 -0.00095 -0.00088 1.00997 D23 -1.08231 -0.00002 -0.00001 -0.00101 -0.00103 -1.08334 D24 3.09646 -0.00001 0.00003 -0.00088 -0.00085 3.09561 D25 3.05952 -0.00002 -0.00011 -0.00048 -0.00059 3.05894 D26 0.96636 -0.00003 -0.00019 -0.00054 -0.00073 0.96563 D27 -1.13805 -0.00002 -0.00015 -0.00040 -0.00055 -1.13860 D28 1.05856 0.00004 0.00202 0.00014 0.00216 1.06071 D29 -1.05037 0.00004 0.00198 0.00010 0.00207 -1.04830 D30 3.12401 -0.00002 0.00183 -0.00003 0.00180 3.12581 D31 0.92064 -0.00002 0.00029 -0.00103 -0.00073 0.91990 D32 -1.11949 -0.00004 0.00003 -0.00110 -0.00106 -1.12055 D33 3.04296 -0.00003 0.00014 -0.00117 -0.00103 3.04193 D34 3.04403 0.00001 0.00039 -0.00066 -0.00027 3.04376 D35 1.00391 -0.00001 0.00013 -0.00073 -0.00060 1.00330 D36 -1.11683 0.00000 0.00023 -0.00081 -0.00057 -1.11741 D37 -1.20645 0.00003 0.00049 -0.00043 0.00006 -1.20639 D38 3.03661 0.00001 0.00023 -0.00050 -0.00027 3.03634 D39 0.91588 0.00002 0.00033 -0.00058 -0.00024 0.91563 D40 1.03220 0.00001 0.00062 -0.00024 0.00038 1.03258 D41 -1.05731 0.00001 0.00059 -0.00033 0.00026 -1.05705 D42 3.12940 0.00001 0.00062 -0.00031 0.00031 3.12971 D43 -3.13009 -0.00001 0.00043 -0.00037 0.00006 -3.13003 D44 1.06359 -0.00001 0.00039 -0.00046 -0.00006 1.06353 D45 -1.03288 -0.00001 0.00043 -0.00044 -0.00001 -1.03289 D46 -1.09674 0.00001 0.00063 -0.00031 0.00032 -1.09643 D47 3.09694 0.00000 0.00059 -0.00040 0.00019 3.09713 D48 1.00046 0.00000 0.00063 -0.00039 0.00025 1.00070 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.008466 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-8.606069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724897 0.518559 1.812968 2 6 0 -1.818710 -0.373103 1.196164 3 1 0 -1.662580 -1.250079 1.824026 4 1 0 -2.828476 -0.415258 0.788820 5 6 0 -0.790358 -0.360328 0.078490 6 6 0 0.622956 -0.192331 0.629992 7 1 0 0.793264 -1.007557 1.338634 8 1 0 0.640165 0.732273 1.210511 9 6 0 1.746735 -0.165899 -0.399817 10 1 0 1.523666 0.582568 -1.162417 11 1 0 1.806641 -1.127564 -0.913245 12 6 0 3.092615 0.144410 0.242659 13 1 0 3.345427 -0.597469 1.002537 14 1 0 3.077443 1.122171 0.726476 15 1 0 3.892528 0.149851 -0.497288 16 6 0 -0.947011 -1.554232 -0.845586 17 1 0 -0.663219 -2.463798 -0.316736 18 1 0 -0.316502 -1.457025 -1.727342 19 1 0 -1.981645 -1.653023 -1.171701 20 8 0 -1.094694 0.785784 -0.811705 21 8 0 -1.037054 1.933800 -0.210646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088260 0.000000 3 H 1.769770 1.089804 0.000000 4 H 1.771660 1.089649 1.768584 0.000000 5 C 2.157364 1.518836 2.144603 2.159054 0.000000 6 C 2.723456 2.512958 2.787153 3.462269 1.526379 7 H 2.982476 2.691698 2.515073 3.710811 2.124789 8 H 2.449928 2.695946 3.099799 3.677787 2.126416 9 C 4.173383 3.911838 4.212404 4.733666 2.589096 10 H 4.405698 4.200915 4.735990 4.872794 2.789912 11 H 4.755389 4.261688 4.420764 4.988859 2.883850 12 C 5.080776 5.029722 5.201654 5.972507 3.919081 13 H 5.254570 5.172633 5.116725 6.180288 4.244386 14 H 4.960573 5.140891 5.412947 6.103069 4.192561 15 H 6.085120 5.979924 6.181223 6.866245 4.745653 16 C 3.459694 2.514690 2.780535 2.740156 1.517848 17 H 3.815397 2.827548 2.656068 3.179168 2.144050 18 H 4.291889 3.460983 3.803547 3.704911 2.165252 19 H 3.699992 2.696577 3.039498 2.468366 2.157129 20 O 2.712466 2.428735 3.378507 2.647675 1.482782 21 O 2.563406 2.812810 3.829916 3.118685 2.325400 6 7 8 9 10 6 C 0.000000 7 H 1.093514 0.000000 8 H 1.091876 1.751247 0.000000 9 C 1.524495 2.153998 2.150435 0.000000 10 H 2.150460 3.052415 2.536489 1.091568 0.000000 11 H 2.158090 2.472305 3.054505 1.091786 1.751203 12 C 2.522427 2.795569 2.701266 1.523306 2.151237 13 H 2.777548 2.606658 3.021574 2.169946 3.065669 14 H 2.785988 3.182444 2.515280 2.167590 2.504658 15 H 3.475334 3.783601 3.719363 2.171089 2.498228 16 C 2.548902 2.845739 3.460458 3.063078 3.281851 17 H 2.776707 2.642391 3.774409 3.330933 3.844214 18 H 2.835323 3.291476 3.786717 2.772413 2.804514 19 H 3.487645 3.797174 4.270651 4.087561 4.157543 20 O 2.446533 3.377043 2.664950 3.024743 2.649549 21 O 2.825374 3.794986 2.505278 3.491991 3.047784 11 12 13 14 15 11 H 0.000000 12 C 2.146570 0.000000 13 H 2.513779 1.091656 0.000000 14 H 3.060217 1.091021 1.762154 0.000000 15 H 2.481075 1.089684 1.762749 1.762773 0.000000 16 C 2.787333 4.515335 4.770323 5.082396 5.142601 17 H 2.870810 4.606730 4.614423 5.285831 5.255339 18 H 2.297615 4.250598 4.647667 4.918571 4.670227 19 H 3.833278 5.565905 5.849718 6.074467 6.181512 20 O 3.476918 4.365387 4.991948 4.459359 5.037425 21 O 4.237003 4.523447 5.204352 4.297211 5.250277 16 17 18 19 20 16 C 0.000000 17 H 1.089739 0.000000 18 H 1.088341 1.767375 0.000000 19 H 1.089301 1.768211 1.766311 0.000000 20 O 2.344917 3.315260 2.544439 2.619935 0.000000 21 O 3.546495 4.414734 3.783816 3.831603 1.297126 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.732659 0.533385 1.803671 2 6 0 -1.826518 -0.361556 1.191642 3 1 0 -1.673336 -1.235264 1.824765 4 1 0 -2.835394 -0.404309 0.782159 5 6 0 -0.795523 -0.356748 0.076344 6 6 0 0.616771 -0.188021 0.630231 7 1 0 0.784046 -0.999551 1.343820 8 1 0 0.634167 0.739788 1.205610 9 6 0 1.743009 -0.169223 -0.397056 10 1 0 1.522990 0.575335 -1.164354 11 1 0 1.802508 -1.133844 -0.904956 12 6 0 3.087895 0.142435 0.246848 13 1 0 3.337675 -0.595600 1.011457 14 1 0 3.073227 1.122912 0.725153 15 1 0 3.889552 0.142404 -0.491229 16 6 0 -0.952008 -1.555542 -0.841409 17 1 0 -0.670985 -2.462605 -0.306813 18 1 0 -0.319266 -1.464321 -1.722205 19 1 0 -1.986036 -1.654434 -1.169406 20 8 0 -1.095843 0.784870 -0.820962 21 8 0 -1.037689 1.936134 -0.226197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7529580 1.3482293 1.1702331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.8698676827 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.8561967714 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000500 -0.000022 0.000647 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824515460 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005550 -0.000012797 -0.000010793 2 6 -0.000014233 -0.000010306 0.000034496 3 1 0.000002568 0.000014635 -0.000021712 4 1 0.000008805 0.000001505 0.000004811 5 6 -0.000057037 0.000132358 -0.000097049 6 6 0.000025530 0.000006003 0.000028563 7 1 -0.000008991 0.000012499 -0.000024390 8 1 0.000005782 -0.000010415 -0.000011553 9 6 -0.000001473 0.000002021 -0.000003814 10 1 0.000004794 -0.000014564 0.000019869 11 1 -0.000001125 0.000014189 0.000009372 12 6 0.000010399 -0.000002814 -0.000003474 13 1 -0.000002952 0.000011775 -0.000011860 14 1 -0.000003321 -0.000016533 -0.000009341 15 1 -0.000003455 0.000000787 0.000011034 16 6 0.000007941 -0.000035639 -0.000001672 17 1 -0.000004366 0.000018224 -0.000009104 18 1 -0.000007082 -0.000002888 0.000005933 19 1 0.000015073 0.000001648 0.000001624 20 8 0.000021879 -0.000215422 0.000031638 21 8 0.000006813 0.000105735 0.000057422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215422 RMS 0.000040193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143859 RMS 0.000020192 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.48D-07 DEPred=-8.61D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 8.97D-03 DXMaxT set to 3.01D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00284 0.00307 0.00317 0.00386 0.00409 Eigenvalues --- 0.00779 0.03285 0.03525 0.03578 0.04721 Eigenvalues --- 0.04827 0.05449 0.05496 0.05570 0.05603 Eigenvalues --- 0.05731 0.05747 0.06078 0.07998 0.08209 Eigenvalues --- 0.08896 0.12078 0.12663 0.15936 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16063 0.16276 0.16980 0.18028 0.21655 Eigenvalues --- 0.21995 0.25162 0.27631 0.28944 0.29254 Eigenvalues --- 0.29654 0.31344 0.33741 0.33863 0.33931 Eigenvalues --- 0.33948 0.33998 0.34053 0.34138 0.34150 Eigenvalues --- 0.34172 0.34227 0.34431 0.34471 0.35200 Eigenvalues --- 0.36501 0.48934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.04455627D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08474 -0.05152 -0.01392 -0.01671 -0.00259 Iteration 1 RMS(Cart)= 0.00042416 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 -0.00002 0.00002 -0.00006 -0.00004 2.05647 R2 2.05943 -0.00002 0.00002 -0.00008 -0.00006 2.05937 R3 2.05914 -0.00001 0.00003 -0.00004 -0.00001 2.05913 R4 2.87018 0.00001 0.00004 0.00001 0.00004 2.87023 R5 2.88444 0.00003 0.00004 0.00010 0.00014 2.88458 R6 2.86832 0.00002 0.00001 0.00003 0.00005 2.86837 R7 2.80205 -0.00014 -0.00010 -0.00051 -0.00061 2.80144 R8 2.06644 -0.00003 0.00002 -0.00009 -0.00007 2.06637 R9 2.06335 -0.00001 0.00003 -0.00006 -0.00004 2.06331 R10 2.88088 -0.00001 0.00002 -0.00004 -0.00003 2.88085 R11 2.06276 -0.00002 0.00003 -0.00009 -0.00006 2.06271 R12 2.06318 -0.00002 0.00003 -0.00007 -0.00004 2.06314 R13 2.87863 -0.00001 0.00001 -0.00005 -0.00004 2.87859 R14 2.06293 -0.00002 0.00003 -0.00006 -0.00003 2.06290 R15 2.06173 -0.00002 0.00003 -0.00007 -0.00004 2.06169 R16 2.05920 -0.00001 0.00003 -0.00004 -0.00001 2.05919 R17 2.05931 -0.00002 0.00002 -0.00007 -0.00005 2.05926 R18 2.05667 -0.00001 0.00003 -0.00004 -0.00002 2.05665 R19 2.05848 -0.00001 0.00003 -0.00005 -0.00003 2.05845 R20 2.45121 0.00012 0.00005 0.00024 0.00029 2.45151 A1 1.89700 0.00001 0.00001 0.00007 0.00008 1.89708 A2 1.90018 0.00000 0.00000 0.00000 -0.00001 1.90018 A3 1.93031 0.00001 -0.00001 0.00002 0.00001 1.93032 A4 1.89336 0.00000 0.00001 0.00002 0.00003 1.89339 A5 1.91105 -0.00002 0.00002 -0.00011 -0.00009 1.91095 A6 1.93121 0.00000 -0.00003 0.00001 -0.00002 1.93119 A7 1.94116 0.00001 -0.00003 -0.00001 -0.00004 1.94112 A8 1.95143 0.00000 -0.00001 -0.00012 -0.00013 1.95130 A9 1.88528 0.00000 0.00004 0.00009 0.00014 1.88541 A10 1.98461 -0.00001 -0.00002 -0.00017 -0.00019 1.98442 A11 1.89852 0.00000 0.00001 0.00012 0.00013 1.89864 A12 1.79394 0.00001 0.00002 0.00013 0.00015 1.79409 A13 1.87161 -0.00001 0.00002 -0.00013 -0.00011 1.87151 A14 1.87538 0.00001 -0.00001 0.00011 0.00010 1.87548 A15 2.02682 0.00000 -0.00005 0.00000 -0.00005 2.02677 A16 1.85907 0.00000 0.00001 0.00009 0.00010 1.85917 A17 1.91333 0.00000 0.00003 -0.00010 -0.00007 1.91326 A18 1.91012 0.00000 0.00001 0.00004 0.00005 1.91016 A19 1.91047 -0.00001 0.00000 -0.00003 -0.00003 1.91044 A20 1.92074 -0.00001 0.00000 -0.00003 -0.00003 1.92071 A21 1.94972 0.00002 -0.00001 0.00008 0.00007 1.94979 A22 1.86151 0.00000 0.00000 0.00002 0.00002 1.86153 A23 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91295 A24 1.90635 -0.00001 0.00002 -0.00004 -0.00003 1.90632 A25 1.93880 0.00000 0.00001 0.00000 0.00001 1.93881 A26 1.93618 -0.00001 0.00001 -0.00006 -0.00005 1.93613 A27 1.94249 0.00001 -0.00002 0.00007 0.00004 1.94254 A28 1.87925 0.00000 0.00000 0.00000 0.00000 1.87925 A29 1.88185 0.00000 0.00000 -0.00001 -0.00001 1.88184 A30 1.88269 0.00000 0.00000 0.00000 0.00001 1.88269 A31 1.91155 0.00000 -0.00001 -0.00001 -0.00002 1.91152 A32 1.94250 0.00000 -0.00001 0.00001 0.00000 1.94250 A33 1.93011 0.00000 0.00001 -0.00001 0.00000 1.93011 A34 1.89321 0.00000 0.00001 0.00001 0.00002 1.89323 A35 1.89330 0.00000 0.00001 0.00001 0.00003 1.89333 A36 1.89210 0.00000 0.00000 -0.00002 -0.00002 1.89208 A37 1.97881 0.00000 -0.00005 0.00004 -0.00001 1.97879 D1 0.95765 0.00001 0.00000 0.00013 0.00013 0.95778 D2 -3.08602 -0.00001 -0.00007 -0.00021 -0.00027 -3.08630 D3 -1.12455 0.00000 -0.00002 -0.00007 -0.00009 -1.12464 D4 -1.13238 0.00001 -0.00002 0.00010 0.00008 -1.13230 D5 1.10713 -0.00001 -0.00009 -0.00024 -0.00032 1.10681 D6 3.06860 0.00000 -0.00004 -0.00009 -0.00014 3.06847 D7 3.06472 0.00001 -0.00003 0.00014 0.00011 3.06483 D8 -0.97896 -0.00001 -0.00009 -0.00020 -0.00029 -0.97925 D9 0.98251 0.00000 -0.00005 -0.00005 -0.00010 0.98241 D10 0.99479 0.00000 0.00007 -0.00064 -0.00057 0.99422 D11 -0.99797 -0.00001 0.00005 -0.00073 -0.00067 -0.99865 D12 3.14062 -0.00001 0.00009 -0.00086 -0.00078 3.13985 D13 -1.22678 0.00000 0.00013 -0.00032 -0.00019 -1.22696 D14 3.06365 0.00000 0.00011 -0.00041 -0.00030 3.06335 D15 0.91906 0.00000 0.00015 -0.00055 -0.00040 0.91866 D16 3.06907 0.00000 0.00011 -0.00046 -0.00034 3.06873 D17 1.07631 0.00000 0.00009 -0.00055 -0.00045 1.07586 D18 -1.06828 0.00000 0.00013 -0.00068 -0.00056 -1.06883 D19 -1.20625 0.00000 0.00002 0.00012 0.00015 -1.20610 D20 2.98363 0.00000 0.00003 0.00011 0.00014 2.98377 D21 0.87940 0.00000 0.00003 0.00013 0.00016 0.87956 D22 1.00997 0.00000 -0.00005 -0.00014 -0.00018 1.00978 D23 -1.08334 0.00000 -0.00004 -0.00015 -0.00019 -1.08353 D24 3.09561 0.00000 -0.00004 -0.00013 -0.00017 3.09545 D25 3.05894 0.00000 -0.00003 0.00000 -0.00003 3.05890 D26 0.96563 0.00000 -0.00003 -0.00001 -0.00004 0.96559 D27 -1.13860 0.00000 -0.00002 0.00001 -0.00002 -1.13862 D28 1.06071 0.00000 0.00006 0.00012 0.00018 1.06089 D29 -1.04830 -0.00001 0.00006 0.00001 0.00007 -1.04823 D30 3.12581 0.00001 0.00007 0.00008 0.00016 3.12597 D31 0.91990 0.00001 -0.00004 0.00042 0.00038 0.92029 D32 -1.12055 0.00001 -0.00003 0.00043 0.00039 -1.12016 D33 3.04193 0.00001 -0.00004 0.00044 0.00040 3.04232 D34 3.04376 0.00000 -0.00002 0.00017 0.00015 3.04391 D35 1.00330 0.00000 -0.00002 0.00018 0.00016 1.00346 D36 -1.11741 0.00000 -0.00003 0.00019 0.00016 -1.11724 D37 -1.20639 0.00000 0.00001 0.00024 0.00025 -1.20614 D38 3.03634 0.00000 0.00002 0.00024 0.00026 3.03660 D39 0.91563 0.00000 0.00000 0.00026 0.00026 0.91590 D40 1.03258 0.00000 -0.00004 -0.00007 -0.00011 1.03247 D41 -1.05705 0.00000 -0.00006 -0.00003 -0.00008 -1.05713 D42 3.12971 0.00000 -0.00005 -0.00003 -0.00009 3.12963 D43 -3.13003 0.00000 -0.00005 -0.00006 -0.00011 -3.13013 D44 1.06353 0.00000 -0.00006 -0.00002 -0.00008 1.06345 D45 -1.03289 0.00000 -0.00006 -0.00002 -0.00008 -1.03298 D46 -1.09643 0.00000 -0.00005 -0.00006 -0.00011 -1.09653 D47 3.09713 0.00000 -0.00006 -0.00002 -0.00008 3.09705 D48 1.00070 0.00000 -0.00006 -0.00003 -0.00008 1.00062 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-8.743767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5178 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4828 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5233 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0897 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0883 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0893 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2971 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 108.6901 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8724 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5988 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4817 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.495 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6503 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.2204 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.8089 -DE/DX = 0.0 ! ! A9 A(2,5,20) 108.0183 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.7099 -DE/DX = 0.0 ! ! A11 A(6,5,20) 108.7771 -DE/DX = 0.0 ! ! A12 A(16,5,20) 102.7854 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2356 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4513 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.1283 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5171 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6259 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4418 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.4617 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.0502 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.7104 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6565 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6049 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2257 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0852 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9349 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2966 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.673 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8221 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8701 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.5236 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.2969 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.587 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.4732 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.4783 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.4094 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.3772 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.8695 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -176.816 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -64.4321 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.8804 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 63.4341 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 175.818 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.5953 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -56.0902 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 56.2937 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.9973 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.1797 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.9445 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -70.2891 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 175.5339 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 52.6582 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 175.8449 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 61.668 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -61.2078 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -69.1132 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 170.9493 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.3857 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 57.8668 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -62.0707 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.3656 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 175.2642 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 55.3267 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -65.2369 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) 60.7744 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -60.0632 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 179.0958 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 52.7066 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.2029 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 174.2895 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.3945 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.4851 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -64.0226 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.1209 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.9696 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 52.4619 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 59.1626 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -60.5645 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 179.3193 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -179.3373 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 60.9357 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -59.1805 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.8206 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.4524 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 57.3362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724897 0.518559 1.812968 2 6 0 -1.818710 -0.373103 1.196164 3 1 0 -1.662580 -1.250079 1.824026 4 1 0 -2.828476 -0.415258 0.788820 5 6 0 -0.790358 -0.360328 0.078490 6 6 0 0.622956 -0.192331 0.629992 7 1 0 0.793264 -1.007557 1.338634 8 1 0 0.640165 0.732273 1.210511 9 6 0 1.746735 -0.165899 -0.399817 10 1 0 1.523666 0.582568 -1.162417 11 1 0 1.806641 -1.127564 -0.913245 12 6 0 3.092615 0.144410 0.242659 13 1 0 3.345427 -0.597469 1.002537 14 1 0 3.077443 1.122171 0.726476 15 1 0 3.892528 0.149851 -0.497288 16 6 0 -0.947011 -1.554232 -0.845586 17 1 0 -0.663219 -2.463798 -0.316736 18 1 0 -0.316502 -1.457025 -1.727342 19 1 0 -1.981645 -1.653023 -1.171701 20 8 0 -1.094694 0.785784 -0.811705 21 8 0 -1.037054 1.933800 -0.210646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088260 0.000000 3 H 1.769770 1.089804 0.000000 4 H 1.771660 1.089649 1.768584 0.000000 5 C 2.157364 1.518836 2.144603 2.159054 0.000000 6 C 2.723456 2.512958 2.787153 3.462269 1.526379 7 H 2.982476 2.691698 2.515073 3.710811 2.124789 8 H 2.449928 2.695946 3.099799 3.677787 2.126416 9 C 4.173383 3.911838 4.212404 4.733666 2.589096 10 H 4.405698 4.200915 4.735990 4.872794 2.789912 11 H 4.755389 4.261688 4.420764 4.988859 2.883850 12 C 5.080776 5.029722 5.201654 5.972507 3.919081 13 H 5.254570 5.172633 5.116725 6.180288 4.244386 14 H 4.960573 5.140891 5.412947 6.103069 4.192561 15 H 6.085120 5.979924 6.181223 6.866245 4.745653 16 C 3.459694 2.514690 2.780535 2.740156 1.517848 17 H 3.815397 2.827548 2.656068 3.179168 2.144050 18 H 4.291889 3.460983 3.803547 3.704911 2.165252 19 H 3.699992 2.696577 3.039498 2.468366 2.157129 20 O 2.712466 2.428735 3.378507 2.647675 1.482782 21 O 2.563406 2.812810 3.829916 3.118685 2.325400 6 7 8 9 10 6 C 0.000000 7 H 1.093514 0.000000 8 H 1.091876 1.751247 0.000000 9 C 1.524495 2.153998 2.150435 0.000000 10 H 2.150460 3.052415 2.536489 1.091568 0.000000 11 H 2.158090 2.472305 3.054505 1.091786 1.751203 12 C 2.522427 2.795569 2.701266 1.523306 2.151237 13 H 2.777548 2.606658 3.021574 2.169946 3.065669 14 H 2.785988 3.182444 2.515280 2.167590 2.504658 15 H 3.475334 3.783601 3.719363 2.171089 2.498228 16 C 2.548902 2.845739 3.460458 3.063078 3.281851 17 H 2.776707 2.642391 3.774409 3.330933 3.844214 18 H 2.835323 3.291476 3.786717 2.772413 2.804514 19 H 3.487645 3.797174 4.270651 4.087561 4.157543 20 O 2.446533 3.377043 2.664950 3.024743 2.649549 21 O 2.825374 3.794986 2.505278 3.491991 3.047784 11 12 13 14 15 11 H 0.000000 12 C 2.146570 0.000000 13 H 2.513779 1.091656 0.000000 14 H 3.060217 1.091021 1.762154 0.000000 15 H 2.481075 1.089684 1.762749 1.762773 0.000000 16 C 2.787333 4.515335 4.770323 5.082396 5.142601 17 H 2.870810 4.606730 4.614423 5.285831 5.255339 18 H 2.297615 4.250598 4.647667 4.918571 4.670227 19 H 3.833278 5.565905 5.849718 6.074467 6.181512 20 O 3.476918 4.365387 4.991948 4.459359 5.037425 21 O 4.237003 4.523447 5.204352 4.297211 5.250277 16 17 18 19 20 16 C 0.000000 17 H 1.089739 0.000000 18 H 1.088341 1.767375 0.000000 19 H 1.089301 1.768211 1.766311 0.000000 20 O 2.344917 3.315260 2.544439 2.619935 0.000000 21 O 3.546495 4.414734 3.783816 3.831603 1.297126 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.732659 0.533385 1.803671 2 6 0 -1.826518 -0.361556 1.191642 3 1 0 -1.673336 -1.235264 1.824765 4 1 0 -2.835394 -0.404309 0.782159 5 6 0 -0.795523 -0.356748 0.076344 6 6 0 0.616771 -0.188021 0.630231 7 1 0 0.784046 -0.999551 1.343820 8 1 0 0.634167 0.739788 1.205610 9 6 0 1.743009 -0.169223 -0.397056 10 1 0 1.522990 0.575335 -1.164354 11 1 0 1.802508 -1.133844 -0.904956 12 6 0 3.087895 0.142435 0.246848 13 1 0 3.337675 -0.595600 1.011457 14 1 0 3.073227 1.122912 0.725153 15 1 0 3.889552 0.142404 -0.491229 16 6 0 -0.952008 -1.555542 -0.841409 17 1 0 -0.670985 -2.462605 -0.306813 18 1 0 -0.319266 -1.464321 -1.722205 19 1 0 -1.986036 -1.654434 -1.169406 20 8 0 -1.095843 0.784870 -0.820962 21 8 0 -1.037689 1.936134 -0.226197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7529580 1.3482293 1.1702331 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36387 -19.31453 -10.36064 -10.28888 -10.28761 Alpha occ. eigenvalues -- -10.28444 -10.28403 -10.27473 -1.30035 -0.99167 Alpha occ. eigenvalues -- -0.90131 -0.86478 -0.80527 -0.78981 -0.70043 Alpha occ. eigenvalues -- -0.66652 -0.60201 -0.59659 -0.58176 -0.55191 Alpha occ. eigenvalues -- -0.53574 -0.51706 -0.49600 -0.48751 -0.48092 Alpha occ. eigenvalues -- -0.47006 -0.46084 -0.44754 -0.42122 -0.41647 Alpha occ. eigenvalues -- -0.41141 -0.35787 -0.35591 Alpha virt. eigenvalues -- 0.02846 0.03419 0.03643 0.04261 0.05241 Alpha virt. eigenvalues -- 0.05429 0.05748 0.05959 0.06796 0.07537 Alpha virt. eigenvalues -- 0.07960 0.08390 0.09497 0.10099 0.10912 Alpha virt. eigenvalues -- 0.11101 0.11617 0.11923 0.12310 0.12682 Alpha virt. eigenvalues -- 0.13152 0.13821 0.14112 0.14398 0.14581 Alpha virt. eigenvalues -- 0.15050 0.15404 0.15662 0.15948 0.16885 Alpha virt. eigenvalues -- 0.17908 0.18223 0.18516 0.18784 0.19837 Alpha virt. eigenvalues -- 0.20367 0.20939 0.21296 0.21524 0.22759 Alpha virt. eigenvalues -- 0.23103 0.23393 0.23836 0.24365 0.24948 Alpha virt. eigenvalues -- 0.25100 0.25731 0.26192 0.26653 0.27124 Alpha virt. eigenvalues -- 0.28197 0.28699 0.29029 0.29787 0.29952 Alpha virt. eigenvalues -- 0.30382 0.30862 0.31358 0.32114 0.32549 Alpha virt. eigenvalues -- 0.33124 0.33652 0.34193 0.34718 0.34828 Alpha virt. eigenvalues -- 0.35205 0.35577 0.36065 0.36603 0.37082 Alpha virt. eigenvalues -- 0.37433 0.37698 0.37973 0.38524 0.38847 Alpha virt. eigenvalues -- 0.39127 0.39885 0.40130 0.40317 0.40957 Alpha virt. eigenvalues -- 0.41198 0.42010 0.42188 0.43291 0.43343 Alpha virt. eigenvalues -- 0.43660 0.44379 0.44418 0.44750 0.45219 Alpha virt. eigenvalues -- 0.45680 0.46285 0.46938 0.47703 0.47929 Alpha virt. eigenvalues -- 0.48591 0.49116 0.49426 0.49860 0.50249 Alpha virt. eigenvalues -- 0.50895 0.51539 0.51950 0.52764 0.52995 Alpha virt. eigenvalues -- 0.53418 0.54047 0.54670 0.55313 0.55610 Alpha virt. eigenvalues -- 0.56017 0.56689 0.57040 0.57859 0.58688 Alpha virt. eigenvalues -- 0.58975 0.59133 0.60664 0.61429 0.61711 Alpha virt. eigenvalues -- 0.61963 0.62275 0.62534 0.63839 0.64501 Alpha virt. eigenvalues -- 0.64932 0.66156 0.67424 0.68157 0.68357 Alpha virt. eigenvalues -- 0.68949 0.70075 0.70471 0.70963 0.72223 Alpha virt. eigenvalues -- 0.72847 0.73161 0.73840 0.74345 0.75169 Alpha virt. eigenvalues -- 0.76566 0.77475 0.77895 0.78133 0.78832 Alpha virt. eigenvalues -- 0.79458 0.80008 0.80130 0.80969 0.81549 Alpha virt. eigenvalues -- 0.82108 0.82472 0.82952 0.83952 0.84213 Alpha virt. eigenvalues -- 0.84391 0.85206 0.85592 0.86462 0.86937 Alpha virt. eigenvalues -- 0.87912 0.88226 0.88702 0.89519 0.90010 Alpha virt. eigenvalues -- 0.90329 0.91495 0.91542 0.92218 0.93073 Alpha virt. eigenvalues -- 0.93640 0.94330 0.95139 0.95506 0.95929 Alpha virt. eigenvalues -- 0.96707 0.97266 0.98000 0.98322 0.99038 Alpha virt. eigenvalues -- 0.99406 1.00072 1.00896 1.01599 1.02315 Alpha virt. eigenvalues -- 1.03101 1.04227 1.04573 1.04898 1.06482 Alpha virt. eigenvalues -- 1.07104 1.07604 1.08522 1.09366 1.09746 Alpha virt. eigenvalues -- 1.10345 1.10474 1.10761 1.11537 1.12419 Alpha virt. eigenvalues -- 1.12529 1.13685 1.13960 1.14706 1.15488 Alpha virt. eigenvalues -- 1.16223 1.16697 1.17389 1.18488 1.18954 Alpha virt. eigenvalues -- 1.19139 1.20037 1.20188 1.22489 1.23099 Alpha virt. eigenvalues -- 1.23478 1.24515 1.24717 1.26353 1.26737 Alpha virt. eigenvalues -- 1.27786 1.28608 1.29518 1.29671 1.30321 Alpha virt. eigenvalues -- 1.31647 1.32965 1.33551 1.34108 1.34317 Alpha virt. eigenvalues -- 1.35463 1.36090 1.37147 1.37606 1.37923 Alpha virt. eigenvalues -- 1.38922 1.40474 1.40833 1.41929 1.42399 Alpha virt. eigenvalues -- 1.43497 1.44509 1.44761 1.45676 1.46988 Alpha virt. eigenvalues -- 1.47476 1.48494 1.48849 1.50720 1.51150 Alpha virt. eigenvalues -- 1.51738 1.52150 1.53280 1.53640 1.54519 Alpha virt. eigenvalues -- 1.55108 1.55571 1.56563 1.57222 1.57659 Alpha virt. eigenvalues -- 1.58128 1.59096 1.59969 1.60486 1.60996 Alpha virt. eigenvalues -- 1.61268 1.62225 1.62285 1.63191 1.64168 Alpha virt. eigenvalues -- 1.64444 1.64631 1.65220 1.65692 1.65943 Alpha virt. eigenvalues -- 1.67140 1.67891 1.69202 1.69578 1.69980 Alpha virt. eigenvalues -- 1.70959 1.72203 1.72588 1.73560 1.74054 Alpha virt. eigenvalues -- 1.74619 1.75067 1.76789 1.77183 1.77425 Alpha virt. eigenvalues -- 1.78760 1.79625 1.80160 1.80542 1.81776 Alpha virt. eigenvalues -- 1.82445 1.84003 1.84539 1.85744 1.86851 Alpha virt. eigenvalues -- 1.86889 1.88523 1.89791 1.90414 1.91342 Alpha virt. eigenvalues -- 1.91893 1.93585 1.93933 1.94808 1.96395 Alpha virt. eigenvalues -- 1.96893 1.97277 1.97961 1.98269 1.99616 Alpha virt. eigenvalues -- 2.01171 2.02176 2.02463 2.04067 2.04472 Alpha virt. eigenvalues -- 2.05668 2.07151 2.08443 2.09240 2.10545 Alpha virt. eigenvalues -- 2.11106 2.11907 2.12623 2.13086 2.14651 Alpha virt. eigenvalues -- 2.15560 2.16198 2.17313 2.19167 2.20110 Alpha virt. eigenvalues -- 2.20641 2.21498 2.22330 2.23234 2.24466 Alpha virt. eigenvalues -- 2.25243 2.25804 2.26601 2.27367 2.28568 Alpha virt. eigenvalues -- 2.31312 2.31924 2.33050 2.33704 2.35473 Alpha virt. eigenvalues -- 2.37190 2.37465 2.37732 2.38439 2.38799 Alpha virt. eigenvalues -- 2.41587 2.42907 2.44314 2.44652 2.48339 Alpha virt. eigenvalues -- 2.49262 2.51856 2.53739 2.54905 2.57729 Alpha virt. eigenvalues -- 2.60421 2.61074 2.62915 2.63962 2.68444 Alpha virt. eigenvalues -- 2.69884 2.71194 2.73189 2.75518 2.77290 Alpha virt. eigenvalues -- 2.77711 2.79664 2.82478 2.85978 2.94116 Alpha virt. eigenvalues -- 2.97497 3.01277 3.03327 3.05219 3.06267 Alpha virt. eigenvalues -- 3.07568 3.12024 3.17057 3.17725 3.20350 Alpha virt. eigenvalues -- 3.22970 3.23709 3.24099 3.26017 3.28002 Alpha virt. eigenvalues -- 3.29813 3.30628 3.33452 3.33864 3.34817 Alpha virt. eigenvalues -- 3.35731 3.37299 3.37616 3.39934 3.40846 Alpha virt. eigenvalues -- 3.42598 3.44286 3.45401 3.45596 3.46188 Alpha virt. eigenvalues -- 3.48401 3.49169 3.50431 3.51033 3.51700 Alpha virt. eigenvalues -- 3.52618 3.54314 3.55186 3.56601 3.56745 Alpha virt. eigenvalues -- 3.57806 3.58603 3.60333 3.61645 3.61867 Alpha virt. eigenvalues -- 3.63275 3.63535 3.64534 3.66492 3.66942 Alpha virt. eigenvalues -- 3.67313 3.70125 3.70646 3.71863 3.73593 Alpha virt. eigenvalues -- 3.74043 3.74589 3.75469 3.75897 3.76794 Alpha virt. eigenvalues -- 3.78600 3.79362 3.79481 3.81059 3.82943 Alpha virt. eigenvalues -- 3.84035 3.85032 3.85914 3.87117 3.88976 Alpha virt. eigenvalues -- 3.89848 3.91106 3.92094 3.93442 3.94503 Alpha virt. eigenvalues -- 3.95957 3.96933 3.98197 3.99131 4.00010 Alpha virt. eigenvalues -- 4.01856 4.03716 4.04910 4.05563 4.06382 Alpha virt. eigenvalues -- 4.07459 4.08160 4.09795 4.11132 4.11740 Alpha virt. eigenvalues -- 4.12681 4.13778 4.14625 4.16043 4.17587 Alpha virt. eigenvalues -- 4.19085 4.22149 4.23500 4.25604 4.25841 Alpha virt. eigenvalues -- 4.26947 4.30858 4.32612 4.33168 4.36174 Alpha virt. eigenvalues -- 4.37020 4.38679 4.39986 4.42355 4.42574 Alpha virt. eigenvalues -- 4.44339 4.45675 4.45921 4.47427 4.50111 Alpha virt. eigenvalues -- 4.51258 4.53408 4.54479 4.55271 4.55857 Alpha virt. eigenvalues -- 4.58592 4.59351 4.60289 4.60946 4.61759 Alpha virt. eigenvalues -- 4.62853 4.64093 4.65788 4.67703 4.69628 Alpha virt. eigenvalues -- 4.70504 4.72311 4.73991 4.75987 4.77082 Alpha virt. eigenvalues -- 4.78541 4.79022 4.80266 4.82000 4.82907 Alpha virt. eigenvalues -- 4.85284 4.86642 4.88092 4.89080 4.89759 Alpha virt. eigenvalues -- 4.92110 4.92648 4.94468 4.97433 5.00042 Alpha virt. eigenvalues -- 5.00781 5.01462 5.03388 5.04771 5.05896 Alpha virt. eigenvalues -- 5.08339 5.09266 5.10057 5.12254 5.13780 Alpha virt. eigenvalues -- 5.14989 5.15633 5.18121 5.19591 5.21172 Alpha virt. eigenvalues -- 5.22111 5.22391 5.24337 5.26446 5.26562 Alpha virt. eigenvalues -- 5.27553 5.31195 5.31891 5.33315 5.34908 Alpha virt. eigenvalues -- 5.37236 5.39243 5.40035 5.43001 5.43943 Alpha virt. eigenvalues -- 5.45511 5.47637 5.48771 5.50654 5.52708 Alpha virt. eigenvalues -- 5.55300 5.55887 5.58456 5.61061 5.63622 Alpha virt. eigenvalues -- 5.65183 5.66184 5.72567 5.74091 5.75457 Alpha virt. eigenvalues -- 5.80642 5.84116 5.86566 5.88632 5.89829 Alpha virt. eigenvalues -- 5.90907 5.93251 5.94648 5.95849 5.98958 Alpha virt. eigenvalues -- 6.00124 6.01651 6.04592 6.05342 6.06282 Alpha virt. eigenvalues -- 6.08630 6.10907 6.12393 6.25855 6.28840 Alpha virt. eigenvalues -- 6.31625 6.33356 6.37516 6.41146 6.49158 Alpha virt. eigenvalues -- 6.52327 6.55395 6.57930 6.59206 6.60557 Alpha virt. eigenvalues -- 6.63781 6.64738 6.67247 6.68500 6.73733 Alpha virt. eigenvalues -- 6.75044 6.79793 6.84712 6.87172 6.94555 Alpha virt. eigenvalues -- 7.02121 7.07188 7.21264 7.22748 7.28228 Alpha virt. eigenvalues -- 7.35939 7.44769 7.50949 7.83955 8.01946 Alpha virt. eigenvalues -- 8.39826 13.75223 15.97930 17.28396 17.74813 Alpha virt. eigenvalues -- 17.75817 18.03329 18.29331 19.62343 Beta occ. eigenvalues -- -19.35479 -19.29786 -10.36098 -10.28868 -10.28762 Beta occ. eigenvalues -- -10.28445 -10.28384 -10.27472 -1.27164 -0.97154 Beta occ. eigenvalues -- -0.89153 -0.85249 -0.80417 -0.78901 -0.69923 Beta occ. eigenvalues -- -0.65648 -0.59366 -0.57449 -0.56326 -0.55000 Beta occ. eigenvalues -- -0.51919 -0.50037 -0.49368 -0.48559 -0.47590 Beta occ. eigenvalues -- -0.46038 -0.45649 -0.44365 -0.41972 -0.41422 Beta occ. eigenvalues -- -0.40493 -0.33919 Beta virt. eigenvalues -- -0.02435 0.02847 0.03431 0.03646 0.04286 Beta virt. eigenvalues -- 0.05254 0.05433 0.05772 0.05966 0.06810 Beta virt. eigenvalues -- 0.07548 0.07991 0.08423 0.09510 0.10114 Beta virt. eigenvalues -- 0.10942 0.11115 0.11692 0.11964 0.12316 Beta virt. eigenvalues -- 0.12760 0.13234 0.13855 0.14131 0.14417 Beta virt. eigenvalues -- 0.14647 0.15088 0.15423 0.15674 0.15961 Beta virt. eigenvalues -- 0.16900 0.17923 0.18232 0.18657 0.19017 Beta virt. eigenvalues -- 0.19984 0.20414 0.20963 0.21345 0.21707 Beta virt. eigenvalues -- 0.22920 0.23399 0.23618 0.23954 0.24364 Beta virt. eigenvalues -- 0.25044 0.25149 0.25836 0.26269 0.26800 Beta virt. eigenvalues -- 0.27218 0.28439 0.28811 0.29159 0.29952 Beta virt. eigenvalues -- 0.30377 0.30455 0.30895 0.31421 0.32123 Beta virt. eigenvalues -- 0.32554 0.33192 0.33707 0.34204 0.34728 Beta virt. eigenvalues -- 0.34906 0.35269 0.35611 0.36080 0.36649 Beta virt. eigenvalues -- 0.37096 0.37475 0.37743 0.37988 0.38554 Beta virt. eigenvalues -- 0.38889 0.39155 0.39904 0.40139 0.40333 Beta virt. eigenvalues -- 0.40979 0.41217 0.42013 0.42229 0.43329 Beta virt. eigenvalues -- 0.43353 0.43735 0.44427 0.44477 0.44778 Beta virt. eigenvalues -- 0.45261 0.45685 0.46321 0.46960 0.47739 Beta virt. eigenvalues -- 0.47999 0.48611 0.49145 0.49453 0.49873 Beta virt. eigenvalues -- 0.50288 0.50923 0.51543 0.51958 0.52803 Beta virt. eigenvalues -- 0.53015 0.53452 0.54054 0.54688 0.55318 Beta virt. eigenvalues -- 0.55656 0.56026 0.56742 0.57041 0.57910 Beta virt. eigenvalues -- 0.58710 0.59013 0.59196 0.60686 0.61457 Beta virt. eigenvalues -- 0.61741 0.61990 0.62373 0.62565 0.63850 Beta virt. eigenvalues -- 0.64519 0.65039 0.66234 0.67478 0.68199 Beta virt. eigenvalues -- 0.68355 0.68960 0.70103 0.70631 0.71034 Beta virt. eigenvalues -- 0.72276 0.73029 0.73196 0.73965 0.74391 Beta virt. eigenvalues -- 0.75264 0.76655 0.77538 0.77918 0.78166 Beta virt. eigenvalues -- 0.78872 0.79502 0.80126 0.80285 0.81126 Beta virt. eigenvalues -- 0.81664 0.82135 0.82610 0.82992 0.84004 Beta virt. eigenvalues -- 0.84303 0.84420 0.85211 0.85722 0.86494 Beta virt. eigenvalues -- 0.87013 0.88003 0.88290 0.88719 0.89570 Beta virt. eigenvalues -- 0.90078 0.90379 0.91530 0.91621 0.92251 Beta virt. eigenvalues -- 0.93142 0.93705 0.94369 0.95275 0.95646 Beta virt. eigenvalues -- 0.95966 0.96762 0.97375 0.98038 0.98360 Beta virt. eigenvalues -- 0.99078 0.99450 1.00380 1.00939 1.01629 Beta virt. eigenvalues -- 1.02351 1.03202 1.04410 1.04658 1.04947 Beta virt. eigenvalues -- 1.06553 1.07138 1.07644 1.08562 1.09383 Beta virt. eigenvalues -- 1.09772 1.10369 1.10519 1.10801 1.11554 Beta virt. eigenvalues -- 1.12426 1.12588 1.13757 1.13980 1.14724 Beta virt. eigenvalues -- 1.15574 1.16272 1.16784 1.17400 1.18544 Beta virt. eigenvalues -- 1.19039 1.19227 1.20123 1.20254 1.22518 Beta virt. eigenvalues -- 1.23188 1.23481 1.24554 1.24787 1.26389 Beta virt. eigenvalues -- 1.26772 1.27897 1.28707 1.29521 1.29708 Beta virt. eigenvalues -- 1.30355 1.31696 1.33025 1.33558 1.34148 Beta virt. eigenvalues -- 1.34380 1.35538 1.36207 1.37192 1.37689 Beta virt. eigenvalues -- 1.37995 1.38998 1.40537 1.40910 1.41996 Beta virt. eigenvalues -- 1.42483 1.43620 1.44619 1.44780 1.45778 Beta virt. eigenvalues -- 1.47054 1.47691 1.48532 1.48885 1.50904 Beta virt. eigenvalues -- 1.51254 1.51946 1.52245 1.53379 1.53850 Beta virt. eigenvalues -- 1.54587 1.55128 1.55625 1.56605 1.57272 Beta virt. eigenvalues -- 1.57726 1.58197 1.59128 1.60011 1.60539 Beta virt. eigenvalues -- 1.61016 1.61381 1.62260 1.62355 1.63214 Beta virt. eigenvalues -- 1.64191 1.64510 1.64664 1.65354 1.65765 Beta virt. eigenvalues -- 1.65973 1.67165 1.67903 1.69249 1.69610 Beta virt. eigenvalues -- 1.70073 1.71113 1.72274 1.72701 1.73625 Beta virt. eigenvalues -- 1.74115 1.74822 1.75133 1.76834 1.77263 Beta virt. eigenvalues -- 1.77493 1.78812 1.79690 1.80290 1.80616 Beta virt. eigenvalues -- 1.81837 1.82491 1.84066 1.84638 1.85807 Beta virt. eigenvalues -- 1.86906 1.87000 1.88601 1.89876 1.90504 Beta virt. eigenvalues -- 1.91546 1.91987 1.93692 1.94090 1.94844 Beta virt. eigenvalues -- 1.96616 1.97055 1.97437 1.98060 1.98386 Beta virt. eigenvalues -- 1.99711 2.01353 2.02265 2.02710 2.04271 Beta virt. eigenvalues -- 2.04600 2.05740 2.07362 2.08522 2.09331 Beta virt. eigenvalues -- 2.10631 2.11193 2.11982 2.12704 2.13455 Beta virt. eigenvalues -- 2.15073 2.15869 2.16419 2.17505 2.19834 Beta virt. eigenvalues -- 2.20481 2.21035 2.21615 2.22474 2.23417 Beta virt. eigenvalues -- 2.25018 2.25390 2.26253 2.26825 2.27975 Beta virt. eigenvalues -- 2.28839 2.31806 2.32217 2.33415 2.34021 Beta virt. eigenvalues -- 2.35588 2.37363 2.37629 2.38311 2.38753 Beta virt. eigenvalues -- 2.39291 2.41769 2.43284 2.44530 2.44843 Beta virt. eigenvalues -- 2.48518 2.49609 2.52237 2.54217 2.55163 Beta virt. eigenvalues -- 2.57963 2.60637 2.61489 2.63271 2.64452 Beta virt. eigenvalues -- 2.68813 2.70452 2.71511 2.73412 2.75937 Beta virt. eigenvalues -- 2.77520 2.78274 2.80008 2.82593 2.86101 Beta virt. eigenvalues -- 2.94564 2.97882 3.01623 3.03837 3.05326 Beta virt. eigenvalues -- 3.06696 3.07820 3.12133 3.17542 3.17927 Beta virt. eigenvalues -- 3.20493 3.23153 3.23791 3.24163 3.26385 Beta virt. eigenvalues -- 3.28364 3.29943 3.30666 3.33566 3.34299 Beta virt. eigenvalues -- 3.34886 3.35913 3.37691 3.37774 3.40030 Beta virt. eigenvalues -- 3.41197 3.42702 3.44317 3.45529 3.45730 Beta virt. eigenvalues -- 3.46261 3.48435 3.49255 3.50490 3.51053 Beta virt. eigenvalues -- 3.51866 3.52746 3.54373 3.55301 3.56675 Beta virt. eigenvalues -- 3.56846 3.57858 3.58650 3.60410 3.61694 Beta virt. eigenvalues -- 3.61898 3.63319 3.63596 3.64703 3.66514 Beta virt. eigenvalues -- 3.66966 3.67469 3.70150 3.70747 3.71980 Beta virt. eigenvalues -- 3.73638 3.74108 3.74626 3.75496 3.75964 Beta virt. eigenvalues -- 3.76930 3.78655 3.79419 3.79538 3.81103 Beta virt. eigenvalues -- 3.83006 3.84072 3.85069 3.85984 3.87179 Beta virt. eigenvalues -- 3.89049 3.89910 3.91160 3.92160 3.93562 Beta virt. eigenvalues -- 3.94562 3.95998 3.97036 3.98246 3.99214 Beta virt. eigenvalues -- 4.00083 4.01921 4.03760 4.04957 4.05629 Beta virt. eigenvalues -- 4.06412 4.07515 4.08227 4.09868 4.11207 Beta virt. eigenvalues -- 4.11768 4.12746 4.13837 4.14868 4.16113 Beta virt. eigenvalues -- 4.17642 4.19138 4.22225 4.23552 4.25674 Beta virt. eigenvalues -- 4.25888 4.26984 4.31043 4.32672 4.33311 Beta virt. eigenvalues -- 4.36216 4.37118 4.38838 4.40312 4.42396 Beta virt. eigenvalues -- 4.42682 4.44788 4.45706 4.46186 4.47925 Beta virt. eigenvalues -- 4.50204 4.51285 4.53445 4.54688 4.55492 Beta virt. eigenvalues -- 4.56808 4.58631 4.59407 4.60423 4.60982 Beta virt. eigenvalues -- 4.61813 4.62976 4.64164 4.66060 4.67836 Beta virt. eigenvalues -- 4.70238 4.70974 4.72970 4.74059 4.76062 Beta virt. eigenvalues -- 4.77301 4.79052 4.79254 4.80367 4.82426 Beta virt. eigenvalues -- 4.83089 4.85465 4.87457 4.88383 4.89135 Beta virt. eigenvalues -- 4.90028 4.92187 4.92952 4.94669 4.97581 Beta virt. eigenvalues -- 5.00355 5.00843 5.01498 5.03434 5.04795 Beta virt. eigenvalues -- 5.05976 5.08426 5.09405 5.10127 5.12345 Beta virt. eigenvalues -- 5.13961 5.15069 5.15673 5.18337 5.19616 Beta virt. eigenvalues -- 5.21215 5.22163 5.22455 5.24426 5.26610 Beta virt. eigenvalues -- 5.26622 5.27636 5.31233 5.31982 5.33377 Beta virt. eigenvalues -- 5.34990 5.37296 5.39271 5.40097 5.43053 Beta virt. eigenvalues -- 5.43975 5.45526 5.47685 5.48798 5.50690 Beta virt. eigenvalues -- 5.52748 5.55351 5.56004 5.58557 5.61160 Beta virt. eigenvalues -- 5.63667 5.65274 5.66227 5.72588 5.74219 Beta virt. eigenvalues -- 5.75721 5.81183 5.84196 5.86717 5.88803 Beta virt. eigenvalues -- 5.89952 5.91063 5.93286 5.94739 5.96321 Beta virt. eigenvalues -- 5.99027 6.00277 6.01732 6.04964 6.06047 Beta virt. eigenvalues -- 6.08091 6.08968 6.11202 6.13210 6.26953 Beta virt. eigenvalues -- 6.31240 6.33235 6.35626 6.38838 6.43295 Beta virt. eigenvalues -- 6.49202 6.53957 6.56338 6.58396 6.60610 Beta virt. eigenvalues -- 6.60888 6.64656 6.65521 6.68717 6.70323 Beta virt. eigenvalues -- 6.74811 6.76809 6.80188 6.90389 6.91838 Beta virt. eigenvalues -- 6.95992 7.06788 7.09465 7.23042 7.26531 Beta virt. eigenvalues -- 7.29409 7.38866 7.46274 7.54139 7.85084 Beta virt. eigenvalues -- 8.03255 8.40841 13.77950 15.99324 17.28392 Beta virt. eigenvalues -- 17.74839 17.75821 18.03345 18.29345 19.62378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368994 0.480205 0.009835 -0.004402 -0.097120 -0.017112 2 C 0.480205 6.985769 0.440186 0.423420 -0.590154 0.093698 3 H 0.009835 0.440186 0.371590 -0.004045 0.003412 -0.028111 4 H -0.004402 0.423420 -0.004045 0.407899 -0.038080 0.005789 5 C -0.097120 -0.590154 0.003412 -0.038080 6.830835 -0.589220 6 C -0.017112 0.093698 -0.028111 0.005789 -0.589220 6.410064 7 H -0.000028 -0.043234 -0.022761 0.001568 -0.193370 0.326354 8 H -0.032127 -0.135288 -0.001907 -0.005309 0.001648 0.412498 9 C 0.003509 -0.006967 0.005922 0.001336 0.075499 -0.010015 10 H 0.001940 0.009947 0.000789 0.000190 -0.055036 0.019743 11 H -0.000496 -0.008315 0.001232 -0.000454 0.110272 -0.051002 12 C 0.000383 -0.004999 0.000242 0.000130 -0.061611 0.008193 13 H 0.000188 0.001806 0.000257 0.000055 -0.000179 -0.012967 14 H 0.000135 -0.000659 -0.000003 0.000041 0.011802 -0.017306 15 H -0.000063 0.000651 0.000040 0.000011 -0.008708 0.008836 16 C 0.002846 -0.115751 -0.017076 -0.016356 -0.754853 -0.073058 17 H -0.003683 -0.028540 -0.005621 0.003399 -0.052653 0.015062 18 H 0.001954 0.014930 0.002750 -0.005124 -0.037826 -0.080875 19 H -0.000122 -0.035450 -0.005378 -0.012337 -0.155837 0.023533 20 O 0.014128 0.032773 -0.007935 -0.020331 -0.384375 0.114158 21 O 0.011585 0.011501 -0.003223 0.005604 -0.086487 -0.054015 7 8 9 10 11 12 1 H -0.000028 -0.032127 0.003509 0.001940 -0.000496 0.000383 2 C -0.043234 -0.135288 -0.006967 0.009947 -0.008315 -0.004999 3 H -0.022761 -0.001907 0.005922 0.000789 0.001232 0.000242 4 H 0.001568 -0.005309 0.001336 0.000190 -0.000454 0.000130 5 C -0.193370 0.001648 0.075499 -0.055036 0.110272 -0.061611 6 C 0.326354 0.412498 -0.010015 0.019743 -0.051002 0.008193 7 H 0.731838 -0.090968 -0.050481 0.022117 -0.069522 -0.016211 8 H -0.090968 0.624139 -0.097236 -0.031275 0.030773 -0.003729 9 C -0.050481 -0.097236 5.808564 0.420895 0.391761 -0.091523 10 H 0.022117 -0.031275 0.420895 0.389879 -0.049285 -0.017741 11 H -0.069522 0.030773 0.391761 -0.049285 0.514600 -0.051468 12 C -0.016211 -0.003729 -0.091523 -0.017741 -0.051468 6.122135 13 H -0.006645 -0.009646 0.021434 0.001018 -0.006172 0.394523 14 H -0.006203 -0.004018 0.009024 -0.005184 0.004211 0.388400 15 H -0.001686 0.003439 -0.041274 0.001689 -0.006378 0.433664 16 C 0.043811 0.031146 -0.043016 -0.001783 -0.029645 0.000135 17 H -0.004445 0.011242 -0.007789 -0.003806 0.003746 0.001838 18 H 0.003768 -0.003574 0.007662 0.003392 -0.008273 -0.005347 19 H 0.010369 0.000400 0.001735 0.001258 -0.002274 0.000072 20 O 0.007724 -0.009861 0.036400 -0.001823 -0.003230 0.002499 21 O 0.025500 -0.029582 0.007460 0.021126 -0.007036 -0.002130 13 14 15 16 17 18 1 H 0.000188 0.000135 -0.000063 0.002846 -0.003683 0.001954 2 C 0.001806 -0.000659 0.000651 -0.115751 -0.028540 0.014930 3 H 0.000257 -0.000003 0.000040 -0.017076 -0.005621 0.002750 4 H 0.000055 0.000041 0.000011 -0.016356 0.003399 -0.005124 5 C -0.000179 0.011802 -0.008708 -0.754853 -0.052653 -0.037826 6 C -0.012967 -0.017306 0.008836 -0.073058 0.015062 -0.080875 7 H -0.006645 -0.006203 -0.001686 0.043811 -0.004445 0.003768 8 H -0.009646 -0.004018 0.003439 0.031146 0.011242 -0.003574 9 C 0.021434 0.009024 -0.041274 -0.043016 -0.007789 0.007662 10 H 0.001018 -0.005184 0.001689 -0.001783 -0.003806 0.003392 11 H -0.006172 0.004211 -0.006378 -0.029645 0.003746 -0.008273 12 C 0.394523 0.388400 0.433664 0.000135 0.001838 -0.005347 13 H 0.356692 0.013875 -0.006725 0.000749 -0.000064 -0.000171 14 H 0.013875 0.344489 -0.005584 -0.000058 -0.000092 -0.000124 15 H -0.006725 -0.005584 0.359287 0.000778 0.000198 -0.000292 16 C 0.000749 -0.000058 0.000778 6.856094 0.412898 0.388806 17 H -0.000064 -0.000092 0.000198 0.412898 0.387590 -0.032718 18 H -0.000171 -0.000124 -0.000292 0.388806 -0.032718 0.439891 19 H -0.000070 0.000015 -0.000019 0.516862 0.003049 -0.006637 20 O -0.000014 -0.000262 0.000397 0.059679 -0.005378 0.038571 21 O 0.000382 -0.000468 -0.000282 0.018625 0.001162 -0.005216 19 20 21 1 H -0.000122 0.014128 0.011585 2 C -0.035450 0.032773 0.011501 3 H -0.005378 -0.007935 -0.003223 4 H -0.012337 -0.020331 0.005604 5 C -0.155837 -0.384375 -0.086487 6 C 0.023533 0.114158 -0.054015 7 H 0.010369 0.007724 0.025500 8 H 0.000400 -0.009861 -0.029582 9 C 0.001735 0.036400 0.007460 10 H 0.001258 -0.001823 0.021126 11 H -0.002274 -0.003230 -0.007036 12 C 0.000072 0.002499 -0.002130 13 H -0.000070 -0.000014 0.000382 14 H 0.000015 -0.000262 -0.000468 15 H -0.000019 0.000397 -0.000282 16 C 0.516862 0.059679 0.018625 17 H 0.003049 -0.005378 0.001162 18 H -0.006637 0.038571 -0.005216 19 H 0.428087 0.026058 -0.003103 20 O 0.026058 8.738243 -0.323743 21 O -0.003103 -0.323743 8.857157 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000601 -0.006874 -0.002438 0.001491 -0.005597 0.004157 2 C -0.006874 -0.005378 0.006569 -0.001258 0.013966 0.011116 3 H -0.002438 0.006569 0.010600 -0.007989 0.019216 -0.003812 4 H 0.001491 -0.001258 -0.007989 0.008433 -0.015004 0.002568 5 C -0.005597 0.013966 0.019216 -0.015004 -0.034076 0.045641 6 C 0.004157 0.011116 -0.003812 0.002568 0.045641 0.031721 7 H 0.007813 -0.001305 -0.016818 0.004080 -0.065265 -0.043918 8 H -0.003505 0.006165 0.004677 -0.001412 0.028190 -0.006244 9 C -0.000663 0.002567 0.001728 -0.000390 0.005298 0.002840 10 H 0.000468 0.001130 -0.000336 0.000085 -0.003664 0.006607 11 H -0.000638 -0.000436 0.000878 -0.000165 0.009002 -0.011450 12 C 0.000002 0.000204 0.000039 0.000002 0.006508 -0.004519 13 H -0.000026 -0.000087 0.000025 -0.000013 0.000017 0.001317 14 H -0.000042 -0.000109 -0.000035 0.000020 -0.000706 -0.000163 15 H 0.000012 0.000053 0.000002 0.000002 0.001153 -0.001089 16 C 0.003183 -0.002495 -0.009239 0.006446 -0.031759 -0.006459 17 H 0.000159 -0.000395 -0.000622 0.000251 0.002940 -0.003322 18 H 0.000006 0.000953 0.000280 -0.000148 0.005436 -0.000079 19 H 0.000787 0.001217 -0.002225 0.001545 -0.016217 0.001097 20 O 0.001468 -0.023162 -0.003661 0.006103 0.003806 -0.001491 21 O -0.003842 -0.003852 0.003276 -0.004847 0.031080 -0.023099 7 8 9 10 11 12 1 H 0.007813 -0.003505 -0.000663 0.000468 -0.000638 0.000002 2 C -0.001305 0.006165 0.002567 0.001130 -0.000436 0.000204 3 H -0.016818 0.004677 0.001728 -0.000336 0.000878 0.000039 4 H 0.004080 -0.001412 -0.000390 0.000085 -0.000165 0.000002 5 C -0.065265 0.028190 0.005298 -0.003664 0.009002 0.006508 6 C -0.043918 -0.006244 0.002840 0.006607 -0.011450 -0.004519 7 H 0.227507 -0.056230 -0.044857 0.019934 -0.038997 -0.005760 8 H -0.056230 0.016218 0.012319 -0.007581 0.008910 0.000854 9 C -0.044857 0.012319 0.019959 -0.013158 0.012179 0.003790 10 H 0.019934 -0.007581 -0.013158 0.025209 -0.024902 -0.001097 11 H -0.038997 0.008910 0.012179 -0.024902 0.043215 0.001648 12 C -0.005760 0.000854 0.003790 -0.001097 0.001648 -0.002892 13 H -0.003185 0.001025 -0.000241 -0.000333 0.000545 0.000652 14 H -0.004466 0.002691 0.000709 -0.002913 0.002836 0.000491 15 H 0.000674 -0.000614 0.000891 0.000590 -0.000702 -0.000164 16 C 0.018619 -0.006171 -0.004338 0.003270 -0.006374 -0.000198 17 H 0.001156 -0.000726 0.000806 -0.000180 0.000554 -0.000081 18 H -0.003919 0.000604 0.000847 -0.000649 0.002246 -0.000079 19 H 0.003665 -0.000901 -0.001449 0.000471 -0.001250 0.000054 20 O -0.011184 0.004978 0.008978 -0.015101 0.008386 0.000207 21 O 0.009723 -0.006312 -0.003994 0.010787 -0.004271 -0.001763 13 14 15 16 17 18 1 H -0.000026 -0.000042 0.000012 0.003183 0.000159 0.000006 2 C -0.000087 -0.000109 0.000053 -0.002495 -0.000395 0.000953 3 H 0.000025 -0.000035 0.000002 -0.009239 -0.000622 0.000280 4 H -0.000013 0.000020 0.000002 0.006446 0.000251 -0.000148 5 C 0.000017 -0.000706 0.001153 -0.031759 0.002940 0.005436 6 C 0.001317 -0.000163 -0.001089 -0.006459 -0.003322 -0.000079 7 H -0.003185 -0.004466 0.000674 0.018619 0.001156 -0.003919 8 H 0.001025 0.002691 -0.000614 -0.006171 -0.000726 0.000604 9 C -0.000241 0.000709 0.000891 -0.004338 0.000806 0.000847 10 H -0.000333 -0.002913 0.000590 0.003270 -0.000180 -0.000649 11 H 0.000545 0.002836 -0.000702 -0.006374 0.000554 0.002246 12 C 0.000652 0.000491 -0.000164 -0.000198 -0.000081 -0.000079 13 H 0.000318 -0.000036 0.000150 0.000062 0.000024 0.000018 14 H -0.000036 0.001800 0.000184 0.000117 0.000017 -0.000076 15 H 0.000150 0.000184 -0.000785 -0.000171 -0.000045 0.000014 16 C 0.000062 0.000117 -0.000171 0.031158 -0.001901 -0.003692 17 H 0.000024 0.000017 -0.000045 -0.001901 -0.003293 0.003318 18 H 0.000018 -0.000076 0.000014 -0.003692 0.003318 -0.001930 19 H -0.000007 0.000040 -0.000004 0.007505 0.000355 -0.002733 20 O 0.000064 0.000606 -0.000060 0.009555 0.001088 -0.000626 21 O -0.000139 -0.000719 -0.000069 0.000518 -0.000037 -0.000312 19 20 21 1 H 0.000787 0.001468 -0.003842 2 C 0.001217 -0.023162 -0.003852 3 H -0.002225 -0.003661 0.003276 4 H 0.001545 0.006103 -0.004847 5 C -0.016217 0.003806 0.031080 6 C 0.001097 -0.001491 -0.023099 7 H 0.003665 -0.011184 0.009723 8 H -0.000901 0.004978 -0.006312 9 C -0.001449 0.008978 -0.003994 10 H 0.000471 -0.015101 0.010787 11 H -0.001250 0.008386 -0.004271 12 C 0.000054 0.000207 -0.001763 13 H -0.000007 0.000064 -0.000139 14 H 0.000040 0.000606 -0.000719 15 H -0.000004 -0.000060 -0.000069 16 C 0.007505 0.009555 0.000518 17 H 0.000355 0.001088 -0.000037 18 H -0.002733 -0.000626 -0.000312 19 H 0.005342 0.004680 -0.000311 20 O 0.004680 0.478330 -0.177767 21 O -0.000311 -0.177767 0.879312 Mulliken charges and spin densities: 1 2 1 H 0.259450 -0.003478 2 C -1.525527 -0.001410 3 H 0.259806 0.000115 4 H 0.256995 -0.000200 5 C 2.072044 -0.000034 6 C -0.504245 0.001418 7 H 0.332507 -0.002734 8 H 0.339233 -0.003066 9 C -0.442899 0.003820 10 H 0.271950 -0.001364 11 H 0.236955 0.001217 12 C -1.097455 -0.002102 13 H 0.251674 0.000149 14 H 0.267970 0.000247 15 H 0.262021 0.000022 16 C -1.280833 0.007636 17 H 0.304604 0.000064 18 H 0.284455 -0.000522 19 H 0.209789 0.001663 20 O -0.313677 0.295197 21 O -0.444816 0.703362 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.749277 -0.004973 5 C 2.072044 -0.000034 6 C 0.167496 -0.004382 9 C 0.066006 0.003673 12 C -0.315790 -0.001685 16 C -0.481985 0.008841 20 O -0.313677 0.295197 21 O -0.444816 0.703362 Electronic spatial extent (au): = 1173.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5794 Y= -2.6944 Z= 0.8611 Tot= 2.8874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2961 YY= -53.8512 ZZ= -51.0308 XY= 3.0384 XZ= -1.5017 YZ= 1.1175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4299 YY= -2.1252 ZZ= 0.6952 XY= 3.0384 XZ= -1.5017 YZ= 1.1175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2809 YYY= -0.4575 ZZZ= -3.4895 XYY= 2.0409 XXY= 0.1321 XXZ= -1.9796 XZZ= -1.9002 YZZ= 1.5508 YYZ= 1.8382 XYZ= -2.0654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.4920 YYYY= -372.8788 ZZZZ= -248.7643 XXXY= -6.9161 XXXZ= -2.5923 YYYX= -0.2724 YYYZ= -1.6381 ZZZX= 0.6432 ZZZY= -3.1593 XXYY= -223.6235 XXZZ= -200.7836 YYZZ= -98.8504 XXYZ= 1.2312 YYXZ= -0.3568 ZZXY= -2.6417 N-N= 4.138561967714D+02 E-N=-1.729790321815D+03 KE= 3.844833549894D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.51959 -0.18540 -0.17332 2 C(13) 0.00298 3.34985 1.19531 1.11739 3 H(1) -0.00039 -1.73487 -0.61904 -0.57869 4 H(1) -0.00024 -1.08525 -0.38724 -0.36200 5 C(13) -0.00944 -10.61370 -3.78723 -3.54035 6 C(13) 0.00259 2.90675 1.03720 0.96959 7 H(1) -0.00038 -1.70062 -0.60682 -0.56727 8 H(1) -0.00012 -0.55591 -0.19836 -0.18543 9 C(13) -0.00051 -0.57828 -0.20635 -0.19289 10 H(1) 0.00001 0.05390 0.01923 0.01798 11 H(1) 0.00003 0.12524 0.04469 0.04178 12 C(13) 0.00011 0.12463 0.04447 0.04157 13 H(1) 0.00005 0.20952 0.07476 0.06989 14 H(1) 0.00000 -0.00699 -0.00249 -0.00233 15 H(1) 0.00005 0.23371 0.08339 0.07796 16 C(13) -0.00107 -1.20298 -0.42925 -0.40127 17 H(1) -0.00046 -2.04494 -0.72969 -0.68212 18 H(1) -0.00011 -0.51383 -0.18335 -0.17140 19 H(1) -0.00007 -0.30812 -0.10995 -0.10278 20 O(17) 0.04008 -24.29875 -8.67040 -8.10519 21 O(17) 0.04006 -24.28212 -8.66446 -8.09964 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007220 -0.001433 0.008653 2 Atom -0.008441 -0.004473 0.012914 3 Atom -0.003331 0.002442 0.000889 4 Atom 0.001241 0.000642 -0.001883 5 Atom -0.007119 0.010310 -0.003191 6 Atom 0.007731 -0.004957 -0.002773 7 Atom -0.001173 0.001642 -0.000469 8 Atom 0.001112 -0.002884 0.001772 9 Atom 0.004854 -0.000828 -0.004026 10 Atom 0.009456 -0.004150 -0.005306 11 Atom 0.001704 0.000647 -0.002350 12 Atom 0.002738 -0.001106 -0.001632 13 Atom 0.001380 -0.000541 -0.000839 14 Atom 0.003143 -0.001670 -0.001473 15 Atom 0.001909 -0.000829 -0.001079 16 Atom -0.003985 0.009375 -0.005389 17 Atom -0.002197 0.004704 -0.002506 18 Atom -0.003779 0.006762 -0.002983 19 Atom -0.003352 0.007285 -0.003933 20 Atom 1.503585 -0.811407 -0.692178 21 Atom 2.722410 -1.487954 -1.234456 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002726 -0.004331 -0.007893 2 Atom 0.001414 -0.013540 -0.005064 3 Atom 0.000511 -0.000979 -0.004547 4 Atom 0.006200 -0.004710 -0.004677 5 Atom -0.003505 0.001779 -0.008680 6 Atom -0.000755 0.017311 -0.000893 7 Atom -0.002778 0.002747 -0.003741 8 Atom -0.006359 0.010014 -0.005032 9 Atom -0.004681 0.000560 -0.000147 10 Atom -0.004516 -0.003679 0.001731 11 Atom -0.003641 -0.000534 0.000535 12 Atom -0.001307 0.000682 -0.000269 13 Atom -0.001205 0.000850 -0.000400 14 Atom -0.000554 0.001387 -0.000135 15 Atom -0.000828 -0.000048 0.000036 16 Atom -0.000820 -0.000645 0.000463 17 Atom -0.000726 -0.000038 -0.000481 18 Atom -0.002868 -0.001208 0.004574 19 Atom 0.003366 0.000600 0.002282 20 Atom 0.164905 -0.563724 -0.087506 21 Atom 0.308720 -1.015864 -0.092575 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.520 -1.613 -1.508 0.9668 -0.2074 0.1489 1 H(1) Bbb -0.0057 -3.054 -1.090 -1.019 0.1066 0.8577 0.5030 Bcc 0.0142 7.574 2.702 2.526 -0.2321 -0.4704 0.8514 Baa -0.0151 -2.026 -0.723 -0.676 0.8895 0.0947 0.4471 2 C(13) Bbb -0.0055 -0.732 -0.261 -0.244 -0.1743 0.9747 0.1403 Bcc 0.0206 2.758 0.984 0.920 -0.4225 -0.2027 0.8834 Baa -0.0037 -1.962 -0.700 -0.654 0.8637 0.2522 0.4364 3 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 -0.4931 0.6027 0.6274 Bcc 0.0064 3.407 1.216 1.137 0.1048 0.7571 -0.6449 Baa -0.0055 -2.917 -1.041 -0.973 -0.0665 0.6482 0.7585 4 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 0.7679 -0.4522 0.4537 Bcc 0.0107 5.688 2.029 1.897 0.6371 0.6126 -0.4677 Baa -0.0078 -1.049 -0.374 -0.350 0.9740 0.0885 -0.2084 5 C(13) Bbb -0.0074 -0.997 -0.356 -0.332 0.1460 0.4580 0.8769 Bcc 0.0152 2.046 0.730 0.682 -0.1731 0.8846 -0.4331 Baa -0.0156 -2.096 -0.748 -0.699 -0.5949 0.0251 0.8034 6 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.0507 0.9987 0.0063 Bcc 0.0206 2.767 0.987 0.923 0.8022 -0.0445 0.5954 Baa -0.0037 -1.969 -0.702 -0.657 -0.5804 0.2430 0.7773 7 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.6759 0.6761 0.2934 Bcc 0.0064 3.441 1.228 1.148 -0.4542 0.6956 -0.5566 Baa -0.0090 -4.786 -1.708 -1.596 0.7620 0.3409 -0.5506 8 H(1) Bbb -0.0061 -3.255 -1.161 -1.086 0.0064 0.8462 0.5328 Bcc 0.0151 8.041 2.869 2.682 0.6476 -0.4095 0.6426 Baa -0.0041 -0.549 -0.196 -0.183 -0.1525 -0.1750 0.9727 9 C(13) Bbb -0.0034 -0.460 -0.164 -0.153 0.4675 0.8543 0.2270 Bcc 0.0075 1.009 0.360 0.336 0.8707 -0.4894 0.0485 Baa -0.0066 -3.506 -1.251 -1.169 0.0505 -0.5170 0.8545 10 H(1) Bbb -0.0052 -2.773 -0.989 -0.925 0.3653 0.8059 0.4659 Bcc 0.0118 6.278 2.240 2.094 0.9295 -0.2887 -0.2296 Baa -0.0025 -1.351 -0.482 -0.451 0.5440 0.7007 -0.4616 11 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.3729 0.2909 0.8811 Bcc 0.0049 2.632 0.939 0.878 0.7517 -0.6514 -0.1030 Baa -0.0018 -0.235 -0.084 -0.079 -0.0725 0.2540 0.9645 12 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.3198 0.9219 -0.2187 Bcc 0.0032 0.436 0.156 0.145 0.9447 -0.2926 0.1481 Baa -0.0011 -0.604 -0.216 -0.201 -0.4738 -0.4558 0.7535 13 H(1) Bbb -0.0011 -0.595 -0.212 -0.198 0.1797 0.7876 0.5894 Bcc 0.0022 1.199 0.428 0.400 0.8621 -0.4146 0.2913 Baa -0.0019 -0.992 -0.354 -0.331 -0.2786 -0.1357 0.9508 14 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 0.0665 0.9849 0.1601 Bcc 0.0036 1.915 0.683 0.639 0.9581 -0.1078 0.2653 Baa -0.0011 -0.584 -0.208 -0.195 -0.1318 -0.5263 0.8400 15 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.2349 0.8067 0.5423 Bcc 0.0021 1.142 0.408 0.381 0.9630 -0.2688 -0.0173 Baa -0.0056 -0.757 -0.270 -0.253 0.3588 -0.0092 0.9334 16 C(13) Bbb -0.0038 -0.510 -0.182 -0.170 0.9313 0.0705 -0.3573 Bcc 0.0094 1.267 0.452 0.423 -0.0625 0.9975 0.0338 Baa -0.0026 -1.368 -0.488 -0.456 0.2803 0.0912 0.9556 17 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.9544 0.0797 -0.2876 Bcc 0.0048 2.566 0.916 0.856 -0.1024 0.9926 -0.0647 Baa -0.0048 -2.566 -0.915 -0.856 0.2145 -0.3126 0.9253 18 H(1) Bbb -0.0045 -2.403 -0.857 -0.801 0.9490 0.2910 -0.1216 Bcc 0.0093 4.968 1.773 1.657 -0.2312 0.9042 0.3591 Baa -0.0044 -2.354 -0.840 -0.785 0.4967 -0.3017 0.8138 19 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 0.8239 -0.1309 -0.5514 Bcc 0.0087 4.642 1.656 1.549 0.2728 0.9444 0.1836 Baa -0.8728 63.154 22.535 21.066 0.1212 0.6907 0.7129 20 O(17) Bbb -0.7803 56.465 20.148 18.835 -0.2150 0.7194 -0.6605 Bcc 1.6531 -119.619 -42.683 -39.901 0.9691 0.0732 -0.2357 Baa -1.5189 109.904 39.217 36.660 0.0326 0.9103 0.4127 21 O(17) Bbb -1.4722 106.530 38.012 35.534 0.2432 -0.4077 0.8801 Bcc 2.9911 -216.434 -77.229 -72.195 0.9694 0.0717 -0.2346 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.724897 1339,0.5185589614,1.8129681916\C,-1.8187095748,-0.3731028734,1.1961635 996\H,-1.6625800114,-1.2500786254,1.8240257729\H,-2.8284761746,-0.4152 575091,0.7888200264\C,-0.7903577915,-0.3603284548,0.0784902625\C,0.622 9559141,-0.1923311833,0.6299921463\H,0.7932643984,-1.0075572818,1.3386 34004\H,0.6401645745,0.7322733469,1.210511457\C,1.7467346023,-0.165899 1113,-0.3998171176\H,1.5236662888,0.5825675877,-1.1624169598\H,1.80664 10628,-1.1275638587,-0.9132449597\C,3.0926153317,0.1444097082,0.242659 1047\H,3.3454268377,-0.5974688772,1.0025373482\H,3.0774426852,1.122170 9712,0.7264761943\H,3.8925276011,0.1498513774,-0.4972883247\C,-0.94701 14551,-1.5542321017,-0.8455861562\H,-0.6632185629,-2.4637979168,-0.316 7357615\H,-0.3165020529,-1.4570254694,-1.7273424332\H,-1.9816451549,-1 .6530232644,-1.17170096\O,-1.0946943497,0.7857842201,-0.8117048241\O,- 1.0370540349,1.9338003546,-0.2106456106\\Version=EM64L-G09RevD.01\Stat e=2-A\HF=-386.8245155\S2=0.754647\S2-1=0.\S2A=0.750014\RMSD=2.643e-09\ RMSF=4.019e-05\Dipole=0.2305128,-1.0615389,0.3323288\Quadrupole=1.0503 194,-1.5816257,0.5313063,2.2715024,-1.1063966,0.8118596\PG=C01 [X(C6H1 3O2)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 2 days 20 hours 9 minutes 22.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:32:33 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-avtz-r01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.7248971339,0.5185589614,1.8129681916 C,0,-1.8187095748,-0.3731028734,1.1961635996 H,0,-1.6625800114,-1.2500786254,1.8240257729 H,0,-2.8284761746,-0.4152575091,0.7888200264 C,0,-0.7903577915,-0.3603284548,0.0784902625 C,0,0.6229559141,-0.1923311833,0.6299921463 H,0,0.7932643984,-1.0075572818,1.338634004 H,0,0.6401645745,0.7322733469,1.210511457 C,0,1.7467346023,-0.1658991113,-0.3998171176 H,0,1.5236662888,0.5825675877,-1.1624169598 H,0,1.8066410628,-1.1275638587,-0.9132449597 C,0,3.0926153317,0.1444097082,0.2426591047 H,0,3.3454268377,-0.5974688772,1.0025373482 H,0,3.0774426852,1.1221709712,0.7264761943 H,0,3.8925276011,0.1498513774,-0.4972883247 C,0,-0.9470114551,-1.5542321017,-0.8455861562 H,0,-0.6632185629,-2.4637979168,-0.3167357615 H,0,-0.3165020529,-1.4570254694,-1.7273424332 H,0,-1.9816451549,-1.6530232644,-1.17170096 O,0,-1.0946943497,0.7857842201,-0.8117048241 O,0,-1.0370540349,1.9338003546,-0.2106456106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5264 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5178 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4828 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5233 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.2971 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6901 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8724 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5988 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4817 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.495 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6503 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.2204 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.8089 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 108.0183 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.7099 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 108.7771 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 102.7854 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.2356 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4513 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.1283 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5171 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.6259 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4418 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.4617 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.0502 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 111.7104 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6565 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6049 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2257 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0852 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.9349 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2966 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.673 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8221 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8701 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.5236 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 111.2969 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.587 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.4732 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.4783 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.4094 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 113.3772 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.8695 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -176.816 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -64.4321 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.8804 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 63.4341 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 175.818 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.5953 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -56.0902 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 56.2937 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.9973 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.1797 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.9445 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -70.2891 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 175.5339 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 52.6582 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 175.8449 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 61.668 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -61.2078 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -69.1132 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 170.9493 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 50.3857 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 57.8668 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -62.0707 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 177.3656 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 175.2642 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 55.3267 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -65.2369 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) 60.7744 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) -60.0632 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 179.0958 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 52.7066 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -64.2029 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 174.2895 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 174.3945 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 57.4851 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -64.0226 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -69.1209 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 173.9696 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 52.4619 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 59.1626 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -60.5645 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) 179.3193 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -179.3373 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 60.9357 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -59.1805 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -62.8206 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 177.4524 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 57.3362 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724897 0.518559 1.812968 2 6 0 -1.818710 -0.373103 1.196164 3 1 0 -1.662580 -1.250079 1.824026 4 1 0 -2.828476 -0.415258 0.788820 5 6 0 -0.790358 -0.360328 0.078490 6 6 0 0.622956 -0.192331 0.629992 7 1 0 0.793264 -1.007557 1.338634 8 1 0 0.640165 0.732273 1.210511 9 6 0 1.746735 -0.165899 -0.399817 10 1 0 1.523666 0.582568 -1.162417 11 1 0 1.806641 -1.127564 -0.913245 12 6 0 3.092615 0.144410 0.242659 13 1 0 3.345427 -0.597469 1.002537 14 1 0 3.077443 1.122171 0.726476 15 1 0 3.892528 0.149851 -0.497288 16 6 0 -0.947011 -1.554232 -0.845586 17 1 0 -0.663219 -2.463798 -0.316736 18 1 0 -0.316502 -1.457025 -1.727342 19 1 0 -1.981645 -1.653023 -1.171701 20 8 0 -1.094694 0.785784 -0.811705 21 8 0 -1.037054 1.933800 -0.210646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088260 0.000000 3 H 1.769770 1.089804 0.000000 4 H 1.771660 1.089649 1.768584 0.000000 5 C 2.157364 1.518836 2.144603 2.159054 0.000000 6 C 2.723456 2.512958 2.787153 3.462269 1.526379 7 H 2.982476 2.691698 2.515073 3.710811 2.124789 8 H 2.449928 2.695946 3.099799 3.677787 2.126416 9 C 4.173383 3.911838 4.212404 4.733666 2.589096 10 H 4.405698 4.200915 4.735990 4.872794 2.789912 11 H 4.755389 4.261688 4.420764 4.988859 2.883850 12 C 5.080776 5.029722 5.201654 5.972507 3.919081 13 H 5.254570 5.172633 5.116725 6.180288 4.244386 14 H 4.960573 5.140891 5.412947 6.103069 4.192561 15 H 6.085120 5.979924 6.181223 6.866245 4.745653 16 C 3.459694 2.514690 2.780535 2.740156 1.517848 17 H 3.815397 2.827548 2.656068 3.179168 2.144050 18 H 4.291889 3.460983 3.803547 3.704911 2.165252 19 H 3.699992 2.696577 3.039498 2.468366 2.157129 20 O 2.712466 2.428735 3.378507 2.647675 1.482782 21 O 2.563406 2.812810 3.829916 3.118685 2.325400 6 7 8 9 10 6 C 0.000000 7 H 1.093514 0.000000 8 H 1.091876 1.751247 0.000000 9 C 1.524495 2.153998 2.150435 0.000000 10 H 2.150460 3.052415 2.536489 1.091568 0.000000 11 H 2.158090 2.472305 3.054505 1.091786 1.751203 12 C 2.522427 2.795569 2.701266 1.523306 2.151237 13 H 2.777548 2.606658 3.021574 2.169946 3.065669 14 H 2.785988 3.182444 2.515280 2.167590 2.504658 15 H 3.475334 3.783601 3.719363 2.171089 2.498228 16 C 2.548902 2.845739 3.460458 3.063078 3.281851 17 H 2.776707 2.642391 3.774409 3.330933 3.844214 18 H 2.835323 3.291476 3.786717 2.772413 2.804514 19 H 3.487645 3.797174 4.270651 4.087561 4.157543 20 O 2.446533 3.377043 2.664950 3.024743 2.649549 21 O 2.825374 3.794986 2.505278 3.491991 3.047784 11 12 13 14 15 11 H 0.000000 12 C 2.146570 0.000000 13 H 2.513779 1.091656 0.000000 14 H 3.060217 1.091021 1.762154 0.000000 15 H 2.481075 1.089684 1.762749 1.762773 0.000000 16 C 2.787333 4.515335 4.770323 5.082396 5.142601 17 H 2.870810 4.606730 4.614423 5.285831 5.255339 18 H 2.297615 4.250598 4.647667 4.918571 4.670227 19 H 3.833278 5.565905 5.849718 6.074467 6.181512 20 O 3.476918 4.365387 4.991948 4.459359 5.037425 21 O 4.237003 4.523447 5.204352 4.297211 5.250277 16 17 18 19 20 16 C 0.000000 17 H 1.089739 0.000000 18 H 1.088341 1.767375 0.000000 19 H 1.089301 1.768211 1.766311 0.000000 20 O 2.344917 3.315260 2.544439 2.619935 0.000000 21 O 3.546495 4.414734 3.783816 3.831603 1.297126 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.732659 0.533385 1.803671 2 6 0 -1.826518 -0.361556 1.191642 3 1 0 -1.673336 -1.235264 1.824765 4 1 0 -2.835394 -0.404309 0.782159 5 6 0 -0.795523 -0.356748 0.076344 6 6 0 0.616771 -0.188021 0.630231 7 1 0 0.784046 -0.999551 1.343820 8 1 0 0.634167 0.739788 1.205610 9 6 0 1.743009 -0.169223 -0.397056 10 1 0 1.522990 0.575335 -1.164354 11 1 0 1.802508 -1.133844 -0.904956 12 6 0 3.087895 0.142435 0.246848 13 1 0 3.337675 -0.595600 1.011457 14 1 0 3.073227 1.122912 0.725153 15 1 0 3.889552 0.142404 -0.491229 16 6 0 -0.952008 -1.555542 -0.841409 17 1 0 -0.670985 -2.462605 -0.306813 18 1 0 -0.319266 -1.464321 -1.722205 19 1 0 -1.986036 -1.654434 -1.169406 20 8 0 -1.095843 0.784870 -0.820962 21 8 0 -1.037689 1.936134 -0.226197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7529580 1.3482293 1.1702331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.8698676827 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.8561967714 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824515460 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.12595931D+03 **** Warning!!: The largest beta MO coefficient is 0.12484448D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.75D+01 1.31D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 8.52D+00 3.59D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 6.00D-01 1.33D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 1.23D-02 1.53D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 1.36D-04 8.69D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 1.09D-06 6.44D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.06D-08 7.36D-06. 36 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 9.09D-11 5.43D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 7.73D-13 4.83D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 8.04D-15 4.51D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 8.71D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 484 with 66 vectors. Isotropic polarizability for W= 0.000000 84.02 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36387 -19.31453 -10.36064 -10.28888 -10.28761 Alpha occ. eigenvalues -- -10.28444 -10.28404 -10.27473 -1.30035 -0.99167 Alpha occ. eigenvalues -- -0.90131 -0.86478 -0.80527 -0.78981 -0.70043 Alpha occ. eigenvalues -- -0.66652 -0.60201 -0.59659 -0.58176 -0.55191 Alpha occ. eigenvalues -- -0.53574 -0.51706 -0.49600 -0.48751 -0.48092 Alpha occ. eigenvalues -- -0.47006 -0.46084 -0.44754 -0.42122 -0.41647 Alpha occ. eigenvalues -- -0.41141 -0.35787 -0.35591 Alpha virt. eigenvalues -- 0.02846 0.03419 0.03643 0.04261 0.05241 Alpha virt. eigenvalues -- 0.05429 0.05748 0.05959 0.06796 0.07537 Alpha virt. eigenvalues -- 0.07960 0.08390 0.09497 0.10099 0.10912 Alpha virt. eigenvalues -- 0.11101 0.11617 0.11923 0.12310 0.12682 Alpha virt. eigenvalues -- 0.13152 0.13821 0.14112 0.14398 0.14581 Alpha virt. eigenvalues -- 0.15050 0.15404 0.15662 0.15948 0.16885 Alpha virt. eigenvalues -- 0.17908 0.18223 0.18516 0.18784 0.19837 Alpha virt. eigenvalues -- 0.20367 0.20939 0.21296 0.21524 0.22759 Alpha virt. eigenvalues -- 0.23103 0.23393 0.23836 0.24365 0.24948 Alpha virt. eigenvalues -- 0.25100 0.25731 0.26192 0.26653 0.27124 Alpha virt. eigenvalues -- 0.28197 0.28699 0.29029 0.29787 0.29952 Alpha virt. eigenvalues -- 0.30382 0.30862 0.31358 0.32114 0.32549 Alpha virt. eigenvalues -- 0.33124 0.33652 0.34193 0.34718 0.34828 Alpha virt. eigenvalues -- 0.35205 0.35577 0.36065 0.36603 0.37082 Alpha virt. eigenvalues -- 0.37433 0.37698 0.37973 0.38524 0.38847 Alpha virt. eigenvalues -- 0.39127 0.39885 0.40130 0.40317 0.40957 Alpha virt. eigenvalues -- 0.41198 0.42010 0.42188 0.43291 0.43343 Alpha virt. eigenvalues -- 0.43660 0.44379 0.44418 0.44750 0.45219 Alpha virt. eigenvalues -- 0.45680 0.46285 0.46938 0.47703 0.47929 Alpha virt. eigenvalues -- 0.48591 0.49116 0.49426 0.49860 0.50249 Alpha virt. eigenvalues -- 0.50895 0.51539 0.51950 0.52764 0.52995 Alpha virt. eigenvalues -- 0.53418 0.54047 0.54670 0.55313 0.55610 Alpha virt. eigenvalues -- 0.56017 0.56689 0.57040 0.57859 0.58688 Alpha virt. eigenvalues -- 0.58975 0.59133 0.60664 0.61429 0.61711 Alpha virt. eigenvalues -- 0.61963 0.62275 0.62534 0.63838 0.64501 Alpha virt. eigenvalues -- 0.64932 0.66156 0.67424 0.68157 0.68357 Alpha virt. eigenvalues -- 0.68949 0.70075 0.70471 0.70963 0.72223 Alpha virt. eigenvalues -- 0.72847 0.73161 0.73840 0.74345 0.75169 Alpha virt. eigenvalues -- 0.76566 0.77475 0.77895 0.78133 0.78832 Alpha virt. eigenvalues -- 0.79458 0.80008 0.80130 0.80969 0.81549 Alpha virt. eigenvalues -- 0.82108 0.82472 0.82952 0.83952 0.84213 Alpha virt. eigenvalues -- 0.84391 0.85206 0.85592 0.86462 0.86937 Alpha virt. eigenvalues -- 0.87912 0.88226 0.88702 0.89519 0.90010 Alpha virt. eigenvalues -- 0.90329 0.91495 0.91542 0.92218 0.93073 Alpha virt. eigenvalues -- 0.93640 0.94330 0.95139 0.95506 0.95929 Alpha virt. eigenvalues -- 0.96707 0.97266 0.98000 0.98322 0.99038 Alpha virt. eigenvalues -- 0.99406 1.00072 1.00896 1.01599 1.02315 Alpha virt. eigenvalues -- 1.03101 1.04227 1.04573 1.04898 1.06482 Alpha virt. eigenvalues -- 1.07104 1.07604 1.08522 1.09366 1.09746 Alpha virt. eigenvalues -- 1.10345 1.10474 1.10761 1.11537 1.12419 Alpha virt. eigenvalues -- 1.12529 1.13685 1.13960 1.14706 1.15488 Alpha virt. eigenvalues -- 1.16223 1.16697 1.17389 1.18488 1.18954 Alpha virt. eigenvalues -- 1.19139 1.20037 1.20188 1.22489 1.23099 Alpha virt. eigenvalues -- 1.23478 1.24515 1.24717 1.26353 1.26737 Alpha virt. eigenvalues -- 1.27786 1.28608 1.29518 1.29671 1.30321 Alpha virt. eigenvalues -- 1.31647 1.32965 1.33551 1.34108 1.34317 Alpha virt. eigenvalues -- 1.35463 1.36090 1.37147 1.37606 1.37923 Alpha virt. eigenvalues -- 1.38922 1.40474 1.40833 1.41929 1.42399 Alpha virt. eigenvalues -- 1.43497 1.44509 1.44761 1.45676 1.46988 Alpha virt. eigenvalues -- 1.47476 1.48494 1.48849 1.50720 1.51150 Alpha virt. eigenvalues -- 1.51738 1.52150 1.53280 1.53640 1.54519 Alpha virt. eigenvalues -- 1.55108 1.55571 1.56563 1.57222 1.57659 Alpha virt. eigenvalues -- 1.58128 1.59096 1.59969 1.60486 1.60996 Alpha virt. eigenvalues -- 1.61268 1.62225 1.62285 1.63191 1.64168 Alpha virt. eigenvalues -- 1.64444 1.64631 1.65220 1.65692 1.65943 Alpha virt. eigenvalues -- 1.67140 1.67891 1.69202 1.69578 1.69980 Alpha virt. eigenvalues -- 1.70959 1.72203 1.72588 1.73560 1.74054 Alpha virt. eigenvalues -- 1.74619 1.75067 1.76789 1.77183 1.77425 Alpha virt. eigenvalues -- 1.78760 1.79625 1.80160 1.80542 1.81776 Alpha virt. eigenvalues -- 1.82445 1.84003 1.84539 1.85744 1.86851 Alpha virt. eigenvalues -- 1.86889 1.88523 1.89791 1.90414 1.91342 Alpha virt. eigenvalues -- 1.91893 1.93585 1.93933 1.94808 1.96395 Alpha virt. eigenvalues -- 1.96893 1.97277 1.97961 1.98269 1.99616 Alpha virt. eigenvalues -- 2.01171 2.02176 2.02463 2.04067 2.04472 Alpha virt. eigenvalues -- 2.05668 2.07151 2.08443 2.09240 2.10545 Alpha virt. eigenvalues -- 2.11106 2.11907 2.12623 2.13085 2.14651 Alpha virt. eigenvalues -- 2.15560 2.16198 2.17313 2.19167 2.20110 Alpha virt. eigenvalues -- 2.20641 2.21498 2.22330 2.23234 2.24466 Alpha virt. eigenvalues -- 2.25243 2.25804 2.26601 2.27367 2.28568 Alpha virt. eigenvalues -- 2.31312 2.31924 2.33050 2.33704 2.35473 Alpha virt. eigenvalues -- 2.37190 2.37465 2.37732 2.38439 2.38799 Alpha virt. eigenvalues -- 2.41587 2.42907 2.44314 2.44652 2.48339 Alpha virt. eigenvalues -- 2.49262 2.51856 2.53739 2.54905 2.57729 Alpha virt. eigenvalues -- 2.60421 2.61074 2.62915 2.63962 2.68444 Alpha virt. eigenvalues -- 2.69884 2.71194 2.73189 2.75518 2.77290 Alpha virt. eigenvalues -- 2.77711 2.79664 2.82478 2.85978 2.94116 Alpha virt. eigenvalues -- 2.97497 3.01277 3.03327 3.05219 3.06267 Alpha virt. eigenvalues -- 3.07568 3.12024 3.17057 3.17725 3.20350 Alpha virt. eigenvalues -- 3.22970 3.23709 3.24099 3.26017 3.28002 Alpha virt. eigenvalues -- 3.29813 3.30628 3.33452 3.33864 3.34817 Alpha virt. eigenvalues -- 3.35731 3.37299 3.37616 3.39934 3.40846 Alpha virt. eigenvalues -- 3.42598 3.44286 3.45401 3.45596 3.46188 Alpha virt. eigenvalues -- 3.48401 3.49169 3.50431 3.51033 3.51700 Alpha virt. eigenvalues -- 3.52618 3.54314 3.55186 3.56601 3.56745 Alpha virt. eigenvalues -- 3.57806 3.58603 3.60333 3.61645 3.61867 Alpha virt. eigenvalues -- 3.63275 3.63535 3.64534 3.66492 3.66942 Alpha virt. eigenvalues -- 3.67313 3.70125 3.70646 3.71863 3.73593 Alpha virt. eigenvalues -- 3.74043 3.74589 3.75469 3.75897 3.76794 Alpha virt. eigenvalues -- 3.78600 3.79362 3.79481 3.81059 3.82943 Alpha virt. eigenvalues -- 3.84035 3.85032 3.85914 3.87117 3.88976 Alpha virt. eigenvalues -- 3.89848 3.91106 3.92094 3.93442 3.94503 Alpha virt. eigenvalues -- 3.95957 3.96933 3.98197 3.99131 4.00010 Alpha virt. eigenvalues -- 4.01856 4.03716 4.04910 4.05563 4.06382 Alpha virt. eigenvalues -- 4.07459 4.08160 4.09795 4.11132 4.11740 Alpha virt. eigenvalues -- 4.12681 4.13778 4.14625 4.16043 4.17587 Alpha virt. eigenvalues -- 4.19085 4.22149 4.23500 4.25604 4.25841 Alpha virt. eigenvalues -- 4.26947 4.30858 4.32612 4.33168 4.36174 Alpha virt. eigenvalues -- 4.37020 4.38679 4.39986 4.42355 4.42574 Alpha virt. eigenvalues -- 4.44339 4.45675 4.45921 4.47427 4.50111 Alpha virt. eigenvalues -- 4.51258 4.53408 4.54479 4.55271 4.55857 Alpha virt. eigenvalues -- 4.58592 4.59351 4.60289 4.60946 4.61759 Alpha virt. eigenvalues -- 4.62853 4.64093 4.65788 4.67703 4.69628 Alpha virt. eigenvalues -- 4.70504 4.72311 4.73991 4.75986 4.77082 Alpha virt. eigenvalues -- 4.78541 4.79022 4.80266 4.82000 4.82907 Alpha virt. eigenvalues -- 4.85284 4.86642 4.88092 4.89080 4.89759 Alpha virt. eigenvalues -- 4.92110 4.92648 4.94468 4.97433 5.00042 Alpha virt. eigenvalues -- 5.00781 5.01462 5.03388 5.04771 5.05896 Alpha virt. eigenvalues -- 5.08339 5.09266 5.10057 5.12254 5.13780 Alpha virt. eigenvalues -- 5.14989 5.15633 5.18121 5.19591 5.21172 Alpha virt. eigenvalues -- 5.22111 5.22391 5.24337 5.26446 5.26562 Alpha virt. eigenvalues -- 5.27553 5.31195 5.31891 5.33315 5.34908 Alpha virt. eigenvalues -- 5.37236 5.39243 5.40035 5.43001 5.43943 Alpha virt. eigenvalues -- 5.45511 5.47637 5.48771 5.50654 5.52708 Alpha virt. eigenvalues -- 5.55300 5.55887 5.58456 5.61061 5.63622 Alpha virt. eigenvalues -- 5.65183 5.66184 5.72567 5.74091 5.75457 Alpha virt. eigenvalues -- 5.80642 5.84116 5.86566 5.88632 5.89829 Alpha virt. eigenvalues -- 5.90907 5.93251 5.94648 5.95849 5.98958 Alpha virt. eigenvalues -- 6.00124 6.01651 6.04592 6.05342 6.06282 Alpha virt. eigenvalues -- 6.08630 6.10907 6.12393 6.25855 6.28840 Alpha virt. eigenvalues -- 6.31625 6.33356 6.37516 6.41146 6.49158 Alpha virt. eigenvalues -- 6.52327 6.55395 6.57930 6.59206 6.60557 Alpha virt. eigenvalues -- 6.63781 6.64738 6.67247 6.68500 6.73733 Alpha virt. eigenvalues -- 6.75044 6.79793 6.84712 6.87172 6.94555 Alpha virt. eigenvalues -- 7.02121 7.07188 7.21264 7.22748 7.28228 Alpha virt. eigenvalues -- 7.35939 7.44769 7.50949 7.83955 8.01946 Alpha virt. eigenvalues -- 8.39826 13.75223 15.97930 17.28396 17.74813 Alpha virt. eigenvalues -- 17.75817 18.03329 18.29331 19.62343 Beta occ. eigenvalues -- -19.35479 -19.29786 -10.36098 -10.28868 -10.28762 Beta occ. eigenvalues -- -10.28445 -10.28384 -10.27472 -1.27164 -0.97154 Beta occ. eigenvalues -- -0.89153 -0.85249 -0.80417 -0.78901 -0.69923 Beta occ. eigenvalues -- -0.65648 -0.59366 -0.57449 -0.56326 -0.55000 Beta occ. eigenvalues -- -0.51919 -0.50037 -0.49368 -0.48559 -0.47590 Beta occ. eigenvalues -- -0.46038 -0.45649 -0.44365 -0.41972 -0.41422 Beta occ. eigenvalues -- -0.40493 -0.33919 Beta virt. eigenvalues -- -0.02435 0.02847 0.03431 0.03646 0.04286 Beta virt. eigenvalues -- 0.05254 0.05433 0.05772 0.05966 0.06810 Beta virt. eigenvalues -- 0.07548 0.07991 0.08423 0.09510 0.10114 Beta virt. eigenvalues -- 0.10942 0.11115 0.11692 0.11964 0.12316 Beta virt. eigenvalues -- 0.12760 0.13234 0.13855 0.14131 0.14417 Beta virt. eigenvalues -- 0.14647 0.15088 0.15423 0.15674 0.15961 Beta virt. eigenvalues -- 0.16900 0.17923 0.18232 0.18657 0.19017 Beta virt. eigenvalues -- 0.19984 0.20414 0.20963 0.21345 0.21707 Beta virt. eigenvalues -- 0.22920 0.23399 0.23618 0.23954 0.24364 Beta virt. eigenvalues -- 0.25044 0.25149 0.25836 0.26269 0.26800 Beta virt. eigenvalues -- 0.27218 0.28439 0.28811 0.29159 0.29952 Beta virt. eigenvalues -- 0.30377 0.30455 0.30895 0.31421 0.32123 Beta virt. eigenvalues -- 0.32554 0.33192 0.33707 0.34204 0.34728 Beta virt. eigenvalues -- 0.34906 0.35269 0.35611 0.36080 0.36649 Beta virt. eigenvalues -- 0.37096 0.37475 0.37743 0.37988 0.38554 Beta virt. eigenvalues -- 0.38889 0.39155 0.39904 0.40139 0.40333 Beta virt. eigenvalues -- 0.40979 0.41217 0.42013 0.42229 0.43329 Beta virt. eigenvalues -- 0.43353 0.43735 0.44427 0.44477 0.44778 Beta virt. eigenvalues -- 0.45261 0.45685 0.46321 0.46960 0.47739 Beta virt. eigenvalues -- 0.47999 0.48611 0.49145 0.49453 0.49873 Beta virt. eigenvalues -- 0.50288 0.50923 0.51543 0.51958 0.52803 Beta virt. eigenvalues -- 0.53015 0.53452 0.54054 0.54688 0.55318 Beta virt. eigenvalues -- 0.55656 0.56026 0.56742 0.57041 0.57910 Beta virt. eigenvalues -- 0.58710 0.59013 0.59196 0.60686 0.61457 Beta virt. eigenvalues -- 0.61741 0.61990 0.62373 0.62565 0.63850 Beta virt. eigenvalues -- 0.64519 0.65039 0.66234 0.67478 0.68199 Beta virt. eigenvalues -- 0.68355 0.68960 0.70103 0.70631 0.71034 Beta virt. eigenvalues -- 0.72276 0.73029 0.73196 0.73965 0.74391 Beta virt. eigenvalues -- 0.75264 0.76655 0.77538 0.77918 0.78166 Beta virt. eigenvalues -- 0.78872 0.79502 0.80126 0.80285 0.81126 Beta virt. eigenvalues -- 0.81664 0.82135 0.82610 0.82992 0.84004 Beta virt. eigenvalues -- 0.84303 0.84420 0.85211 0.85722 0.86494 Beta virt. eigenvalues -- 0.87013 0.88003 0.88290 0.88719 0.89570 Beta virt. eigenvalues -- 0.90078 0.90379 0.91530 0.91621 0.92251 Beta virt. eigenvalues -- 0.93142 0.93705 0.94369 0.95275 0.95646 Beta virt. eigenvalues -- 0.95966 0.96762 0.97375 0.98038 0.98360 Beta virt. eigenvalues -- 0.99078 0.99450 1.00380 1.00939 1.01629 Beta virt. eigenvalues -- 1.02351 1.03202 1.04410 1.04658 1.04947 Beta virt. eigenvalues -- 1.06553 1.07138 1.07644 1.08562 1.09383 Beta virt. eigenvalues -- 1.09772 1.10369 1.10519 1.10801 1.11554 Beta virt. eigenvalues -- 1.12426 1.12588 1.13757 1.13980 1.14724 Beta virt. eigenvalues -- 1.15574 1.16272 1.16784 1.17400 1.18544 Beta virt. eigenvalues -- 1.19039 1.19227 1.20123 1.20254 1.22518 Beta virt. eigenvalues -- 1.23188 1.23481 1.24554 1.24787 1.26389 Beta virt. eigenvalues -- 1.26772 1.27897 1.28707 1.29521 1.29708 Beta virt. eigenvalues -- 1.30355 1.31696 1.33025 1.33558 1.34148 Beta virt. eigenvalues -- 1.34380 1.35538 1.36207 1.37192 1.37689 Beta virt. eigenvalues -- 1.37995 1.38998 1.40537 1.40910 1.41996 Beta virt. eigenvalues -- 1.42483 1.43620 1.44619 1.44780 1.45778 Beta virt. eigenvalues -- 1.47054 1.47691 1.48532 1.48885 1.50904 Beta virt. eigenvalues -- 1.51254 1.51946 1.52245 1.53379 1.53850 Beta virt. eigenvalues -- 1.54587 1.55128 1.55625 1.56605 1.57272 Beta virt. eigenvalues -- 1.57726 1.58197 1.59128 1.60011 1.60539 Beta virt. eigenvalues -- 1.61016 1.61381 1.62260 1.62355 1.63214 Beta virt. eigenvalues -- 1.64191 1.64510 1.64664 1.65354 1.65765 Beta virt. eigenvalues -- 1.65973 1.67165 1.67903 1.69249 1.69610 Beta virt. eigenvalues -- 1.70073 1.71113 1.72274 1.72701 1.73625 Beta virt. eigenvalues -- 1.74115 1.74822 1.75133 1.76834 1.77263 Beta virt. eigenvalues -- 1.77493 1.78812 1.79690 1.80290 1.80616 Beta virt. eigenvalues -- 1.81837 1.82491 1.84066 1.84638 1.85807 Beta virt. eigenvalues -- 1.86906 1.87000 1.88601 1.89876 1.90504 Beta virt. eigenvalues -- 1.91546 1.91987 1.93692 1.94090 1.94844 Beta virt. eigenvalues -- 1.96616 1.97055 1.97437 1.98060 1.98386 Beta virt. eigenvalues -- 1.99711 2.01353 2.02265 2.02710 2.04271 Beta virt. eigenvalues -- 2.04600 2.05740 2.07362 2.08522 2.09331 Beta virt. eigenvalues -- 2.10631 2.11193 2.11982 2.12704 2.13455 Beta virt. eigenvalues -- 2.15073 2.15869 2.16419 2.17505 2.19834 Beta virt. eigenvalues -- 2.20481 2.21035 2.21615 2.22474 2.23417 Beta virt. eigenvalues -- 2.25018 2.25390 2.26253 2.26825 2.27975 Beta virt. eigenvalues -- 2.28839 2.31806 2.32217 2.33415 2.34021 Beta virt. eigenvalues -- 2.35588 2.37363 2.37629 2.38311 2.38753 Beta virt. eigenvalues -- 2.39291 2.41769 2.43284 2.44530 2.44843 Beta virt. eigenvalues -- 2.48518 2.49609 2.52237 2.54217 2.55163 Beta virt. eigenvalues -- 2.57963 2.60637 2.61489 2.63271 2.64452 Beta virt. eigenvalues -- 2.68813 2.70452 2.71511 2.73412 2.75937 Beta virt. eigenvalues -- 2.77520 2.78274 2.80008 2.82593 2.86101 Beta virt. eigenvalues -- 2.94564 2.97882 3.01623 3.03837 3.05326 Beta virt. eigenvalues -- 3.06696 3.07820 3.12133 3.17542 3.17927 Beta virt. eigenvalues -- 3.20493 3.23153 3.23791 3.24163 3.26385 Beta virt. eigenvalues -- 3.28364 3.29943 3.30666 3.33566 3.34299 Beta virt. eigenvalues -- 3.34886 3.35913 3.37691 3.37774 3.40030 Beta virt. eigenvalues -- 3.41197 3.42702 3.44317 3.45529 3.45730 Beta virt. eigenvalues -- 3.46261 3.48435 3.49255 3.50490 3.51053 Beta virt. eigenvalues -- 3.51866 3.52746 3.54373 3.55301 3.56675 Beta virt. eigenvalues -- 3.56846 3.57858 3.58650 3.60410 3.61694 Beta virt. eigenvalues -- 3.61898 3.63319 3.63596 3.64703 3.66514 Beta virt. eigenvalues -- 3.66966 3.67469 3.70150 3.70747 3.71980 Beta virt. eigenvalues -- 3.73638 3.74108 3.74626 3.75496 3.75964 Beta virt. eigenvalues -- 3.76930 3.78655 3.79419 3.79538 3.81103 Beta virt. eigenvalues -- 3.83006 3.84072 3.85069 3.85984 3.87179 Beta virt. eigenvalues -- 3.89049 3.89910 3.91160 3.92160 3.93562 Beta virt. eigenvalues -- 3.94562 3.95998 3.97036 3.98246 3.99214 Beta virt. eigenvalues -- 4.00083 4.01921 4.03760 4.04957 4.05629 Beta virt. eigenvalues -- 4.06412 4.07515 4.08227 4.09868 4.11207 Beta virt. eigenvalues -- 4.11768 4.12746 4.13837 4.14868 4.16113 Beta virt. eigenvalues -- 4.17642 4.19138 4.22225 4.23552 4.25674 Beta virt. eigenvalues -- 4.25888 4.26984 4.31043 4.32672 4.33311 Beta virt. eigenvalues -- 4.36216 4.37118 4.38838 4.40312 4.42396 Beta virt. eigenvalues -- 4.42682 4.44788 4.45706 4.46186 4.47925 Beta virt. eigenvalues -- 4.50204 4.51285 4.53445 4.54688 4.55492 Beta virt. eigenvalues -- 4.56808 4.58631 4.59407 4.60423 4.60982 Beta virt. eigenvalues -- 4.61813 4.62976 4.64164 4.66060 4.67836 Beta virt. eigenvalues -- 4.70238 4.70974 4.72970 4.74059 4.76062 Beta virt. eigenvalues -- 4.77301 4.79052 4.79254 4.80367 4.82426 Beta virt. eigenvalues -- 4.83089 4.85465 4.87457 4.88383 4.89135 Beta virt. eigenvalues -- 4.90028 4.92187 4.92952 4.94669 4.97581 Beta virt. eigenvalues -- 5.00355 5.00843 5.01498 5.03434 5.04795 Beta virt. eigenvalues -- 5.05976 5.08426 5.09405 5.10127 5.12345 Beta virt. eigenvalues -- 5.13961 5.15069 5.15673 5.18337 5.19616 Beta virt. eigenvalues -- 5.21215 5.22163 5.22455 5.24426 5.26610 Beta virt. eigenvalues -- 5.26622 5.27636 5.31233 5.31982 5.33377 Beta virt. eigenvalues -- 5.34990 5.37296 5.39271 5.40097 5.43053 Beta virt. eigenvalues -- 5.43975 5.45526 5.47685 5.48798 5.50690 Beta virt. eigenvalues -- 5.52748 5.55351 5.56004 5.58557 5.61160 Beta virt. eigenvalues -- 5.63667 5.65274 5.66227 5.72588 5.74219 Beta virt. eigenvalues -- 5.75721 5.81183 5.84196 5.86717 5.88803 Beta virt. eigenvalues -- 5.89952 5.91063 5.93286 5.94739 5.96321 Beta virt. eigenvalues -- 5.99027 6.00277 6.01732 6.04964 6.06047 Beta virt. eigenvalues -- 6.08091 6.08968 6.11202 6.13210 6.26953 Beta virt. eigenvalues -- 6.31240 6.33235 6.35626 6.38838 6.43295 Beta virt. eigenvalues -- 6.49202 6.53957 6.56338 6.58396 6.60610 Beta virt. eigenvalues -- 6.60888 6.64656 6.65521 6.68717 6.70323 Beta virt. eigenvalues -- 6.74811 6.76809 6.80188 6.90389 6.91838 Beta virt. eigenvalues -- 6.95992 7.06788 7.09465 7.23042 7.26531 Beta virt. eigenvalues -- 7.29409 7.38866 7.46274 7.54139 7.85084 Beta virt. eigenvalues -- 8.03255 8.40841 13.77950 15.99324 17.28392 Beta virt. eigenvalues -- 17.74839 17.75821 18.03345 18.29345 19.62378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368994 0.480205 0.009835 -0.004402 -0.097120 -0.017112 2 C 0.480205 6.985769 0.440186 0.423420 -0.590154 0.093698 3 H 0.009835 0.440186 0.371589 -0.004045 0.003412 -0.028111 4 H -0.004402 0.423420 -0.004045 0.407899 -0.038080 0.005789 5 C -0.097120 -0.590154 0.003412 -0.038080 6.830834 -0.589219 6 C -0.017112 0.093698 -0.028111 0.005789 -0.589219 6.410064 7 H -0.000028 -0.043234 -0.022761 0.001568 -0.193370 0.326354 8 H -0.032127 -0.135288 -0.001907 -0.005309 0.001647 0.412498 9 C 0.003509 -0.006968 0.005922 0.001336 0.075499 -0.010014 10 H 0.001940 0.009947 0.000789 0.000190 -0.055036 0.019743 11 H -0.000496 -0.008315 0.001232 -0.000454 0.110272 -0.051002 12 C 0.000383 -0.004999 0.000242 0.000130 -0.061611 0.008193 13 H 0.000188 0.001806 0.000257 0.000055 -0.000179 -0.012967 14 H 0.000135 -0.000659 -0.000003 0.000041 0.011802 -0.017306 15 H -0.000063 0.000651 0.000040 0.000011 -0.008708 0.008836 16 C 0.002846 -0.115751 -0.017076 -0.016356 -0.754854 -0.073058 17 H -0.003683 -0.028540 -0.005621 0.003399 -0.052653 0.015062 18 H 0.001954 0.014930 0.002750 -0.005124 -0.037826 -0.080875 19 H -0.000122 -0.035450 -0.005378 -0.012337 -0.155837 0.023533 20 O 0.014128 0.032773 -0.007935 -0.020331 -0.384375 0.114158 21 O 0.011585 0.011501 -0.003223 0.005604 -0.086487 -0.054016 7 8 9 10 11 12 1 H -0.000028 -0.032127 0.003509 0.001940 -0.000496 0.000383 2 C -0.043234 -0.135288 -0.006968 0.009947 -0.008315 -0.004999 3 H -0.022761 -0.001907 0.005922 0.000789 0.001232 0.000242 4 H 0.001568 -0.005309 0.001336 0.000190 -0.000454 0.000130 5 C -0.193370 0.001647 0.075499 -0.055036 0.110272 -0.061611 6 C 0.326354 0.412498 -0.010014 0.019743 -0.051002 0.008193 7 H 0.731838 -0.090967 -0.050481 0.022117 -0.069522 -0.016211 8 H -0.090967 0.624139 -0.097236 -0.031275 0.030773 -0.003729 9 C -0.050481 -0.097236 5.808564 0.420895 0.391761 -0.091523 10 H 0.022117 -0.031275 0.420895 0.389879 -0.049285 -0.017741 11 H -0.069522 0.030773 0.391761 -0.049285 0.514600 -0.051468 12 C -0.016211 -0.003729 -0.091523 -0.017741 -0.051468 6.122135 13 H -0.006645 -0.009646 0.021434 0.001018 -0.006172 0.394523 14 H -0.006203 -0.004018 0.009024 -0.005184 0.004211 0.388400 15 H -0.001686 0.003439 -0.041274 0.001689 -0.006378 0.433664 16 C 0.043812 0.031147 -0.043016 -0.001783 -0.029645 0.000135 17 H -0.004445 0.011242 -0.007789 -0.003806 0.003746 0.001838 18 H 0.003768 -0.003574 0.007662 0.003392 -0.008273 -0.005347 19 H 0.010369 0.000400 0.001735 0.001258 -0.002274 0.000072 20 O 0.007724 -0.009861 0.036400 -0.001823 -0.003230 0.002499 21 O 0.025500 -0.029582 0.007460 0.021126 -0.007036 -0.002130 13 14 15 16 17 18 1 H 0.000188 0.000135 -0.000063 0.002846 -0.003683 0.001954 2 C 0.001806 -0.000659 0.000651 -0.115751 -0.028540 0.014930 3 H 0.000257 -0.000003 0.000040 -0.017076 -0.005621 0.002750 4 H 0.000055 0.000041 0.000011 -0.016356 0.003399 -0.005124 5 C -0.000179 0.011802 -0.008708 -0.754854 -0.052653 -0.037826 6 C -0.012967 -0.017306 0.008836 -0.073058 0.015062 -0.080875 7 H -0.006645 -0.006203 -0.001686 0.043812 -0.004445 0.003768 8 H -0.009646 -0.004018 0.003439 0.031147 0.011242 -0.003574 9 C 0.021434 0.009024 -0.041274 -0.043016 -0.007789 0.007662 10 H 0.001018 -0.005184 0.001689 -0.001783 -0.003806 0.003392 11 H -0.006172 0.004211 -0.006378 -0.029645 0.003746 -0.008273 12 C 0.394523 0.388400 0.433664 0.000135 0.001838 -0.005347 13 H 0.356692 0.013875 -0.006725 0.000749 -0.000064 -0.000171 14 H 0.013875 0.344489 -0.005584 -0.000058 -0.000092 -0.000124 15 H -0.006725 -0.005584 0.359287 0.000778 0.000198 -0.000292 16 C 0.000749 -0.000058 0.000778 6.856094 0.412898 0.388806 17 H -0.000064 -0.000092 0.000198 0.412898 0.387590 -0.032718 18 H -0.000171 -0.000124 -0.000292 0.388806 -0.032718 0.439891 19 H -0.000070 0.000015 -0.000019 0.516862 0.003050 -0.006637 20 O -0.000014 -0.000262 0.000397 0.059679 -0.005378 0.038571 21 O 0.000382 -0.000468 -0.000282 0.018625 0.001162 -0.005216 19 20 21 1 H -0.000122 0.014128 0.011585 2 C -0.035450 0.032773 0.011501 3 H -0.005378 -0.007935 -0.003223 4 H -0.012337 -0.020331 0.005604 5 C -0.155837 -0.384375 -0.086487 6 C 0.023533 0.114158 -0.054016 7 H 0.010369 0.007724 0.025500 8 H 0.000400 -0.009861 -0.029582 9 C 0.001735 0.036400 0.007460 10 H 0.001258 -0.001823 0.021126 11 H -0.002274 -0.003230 -0.007036 12 C 0.000072 0.002499 -0.002130 13 H -0.000070 -0.000014 0.000382 14 H 0.000015 -0.000262 -0.000468 15 H -0.000019 0.000397 -0.000282 16 C 0.516862 0.059679 0.018625 17 H 0.003050 -0.005378 0.001162 18 H -0.006637 0.038571 -0.005216 19 H 0.428087 0.026058 -0.003103 20 O 0.026058 8.738243 -0.323743 21 O -0.003103 -0.323743 8.857157 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000601 -0.006874 -0.002438 0.001491 -0.005597 0.004157 2 C -0.006874 -0.005378 0.006569 -0.001258 0.013966 0.011116 3 H -0.002438 0.006569 0.010600 -0.007989 0.019216 -0.003812 4 H 0.001491 -0.001258 -0.007989 0.008433 -0.015004 0.002568 5 C -0.005597 0.013966 0.019216 -0.015004 -0.034076 0.045641 6 C 0.004157 0.011116 -0.003812 0.002568 0.045641 0.031721 7 H 0.007813 -0.001305 -0.016818 0.004080 -0.065265 -0.043918 8 H -0.003505 0.006165 0.004677 -0.001412 0.028190 -0.006244 9 C -0.000663 0.002567 0.001728 -0.000390 0.005298 0.002840 10 H 0.000468 0.001130 -0.000336 0.000085 -0.003664 0.006607 11 H -0.000638 -0.000436 0.000878 -0.000165 0.009002 -0.011450 12 C 0.000002 0.000204 0.000039 0.000002 0.006508 -0.004519 13 H -0.000026 -0.000087 0.000025 -0.000013 0.000017 0.001317 14 H -0.000042 -0.000109 -0.000035 0.000020 -0.000706 -0.000163 15 H 0.000012 0.000053 0.000002 0.000002 0.001153 -0.001089 16 C 0.003183 -0.002495 -0.009239 0.006446 -0.031759 -0.006459 17 H 0.000159 -0.000395 -0.000622 0.000251 0.002940 -0.003322 18 H 0.000006 0.000953 0.000280 -0.000148 0.005436 -0.000079 19 H 0.000787 0.001217 -0.002225 0.001545 -0.016216 0.001097 20 O 0.001468 -0.023162 -0.003661 0.006103 0.003806 -0.001491 21 O -0.003842 -0.003852 0.003276 -0.004847 0.031080 -0.023099 7 8 9 10 11 12 1 H 0.007813 -0.003505 -0.000663 0.000468 -0.000638 0.000002 2 C -0.001305 0.006165 0.002567 0.001130 -0.000436 0.000204 3 H -0.016818 0.004677 0.001728 -0.000336 0.000878 0.000039 4 H 0.004080 -0.001412 -0.000390 0.000085 -0.000165 0.000002 5 C -0.065265 0.028190 0.005298 -0.003664 0.009002 0.006508 6 C -0.043918 -0.006244 0.002840 0.006607 -0.011450 -0.004519 7 H 0.227507 -0.056230 -0.044857 0.019934 -0.038997 -0.005760 8 H -0.056230 0.016218 0.012319 -0.007581 0.008910 0.000854 9 C -0.044857 0.012319 0.019959 -0.013158 0.012179 0.003790 10 H 0.019934 -0.007581 -0.013158 0.025209 -0.024902 -0.001097 11 H -0.038997 0.008910 0.012179 -0.024902 0.043215 0.001648 12 C -0.005760 0.000854 0.003790 -0.001097 0.001648 -0.002892 13 H -0.003185 0.001025 -0.000241 -0.000333 0.000545 0.000652 14 H -0.004466 0.002691 0.000709 -0.002913 0.002836 0.000491 15 H 0.000674 -0.000614 0.000891 0.000590 -0.000702 -0.000164 16 C 0.018619 -0.006171 -0.004338 0.003270 -0.006374 -0.000198 17 H 0.001156 -0.000726 0.000806 -0.000180 0.000554 -0.000081 18 H -0.003919 0.000604 0.000847 -0.000649 0.002246 -0.000079 19 H 0.003664 -0.000901 -0.001449 0.000471 -0.001250 0.000054 20 O -0.011184 0.004978 0.008978 -0.015101 0.008386 0.000207 21 O 0.009723 -0.006312 -0.003994 0.010787 -0.004271 -0.001763 13 14 15 16 17 18 1 H -0.000026 -0.000042 0.000012 0.003183 0.000159 0.000006 2 C -0.000087 -0.000109 0.000053 -0.002495 -0.000395 0.000953 3 H 0.000025 -0.000035 0.000002 -0.009239 -0.000622 0.000280 4 H -0.000013 0.000020 0.000002 0.006446 0.000251 -0.000148 5 C 0.000017 -0.000706 0.001153 -0.031759 0.002940 0.005436 6 C 0.001317 -0.000163 -0.001089 -0.006459 -0.003322 -0.000079 7 H -0.003185 -0.004466 0.000674 0.018619 0.001156 -0.003919 8 H 0.001025 0.002691 -0.000614 -0.006171 -0.000726 0.000604 9 C -0.000241 0.000709 0.000891 -0.004338 0.000806 0.000847 10 H -0.000333 -0.002913 0.000590 0.003270 -0.000180 -0.000649 11 H 0.000545 0.002836 -0.000702 -0.006374 0.000554 0.002246 12 C 0.000652 0.000491 -0.000164 -0.000198 -0.000081 -0.000079 13 H 0.000318 -0.000036 0.000150 0.000062 0.000024 0.000018 14 H -0.000036 0.001800 0.000184 0.000117 0.000017 -0.000076 15 H 0.000150 0.000184 -0.000785 -0.000171 -0.000045 0.000014 16 C 0.000062 0.000117 -0.000171 0.031158 -0.001901 -0.003692 17 H 0.000024 0.000017 -0.000045 -0.001901 -0.003293 0.003318 18 H 0.000018 -0.000076 0.000014 -0.003692 0.003318 -0.001930 19 H -0.000007 0.000040 -0.000004 0.007505 0.000355 -0.002733 20 O 0.000064 0.000606 -0.000060 0.009555 0.001088 -0.000626 21 O -0.000139 -0.000719 -0.000069 0.000518 -0.000037 -0.000312 19 20 21 1 H 0.000787 0.001468 -0.003842 2 C 0.001217 -0.023162 -0.003852 3 H -0.002225 -0.003661 0.003276 4 H 0.001545 0.006103 -0.004847 5 C -0.016216 0.003806 0.031080 6 C 0.001097 -0.001491 -0.023099 7 H 0.003664 -0.011184 0.009723 8 H -0.000901 0.004978 -0.006312 9 C -0.001449 0.008978 -0.003994 10 H 0.000471 -0.015101 0.010787 11 H -0.001250 0.008386 -0.004271 12 C 0.000054 0.000207 -0.001763 13 H -0.000007 0.000064 -0.000139 14 H 0.000040 0.000606 -0.000719 15 H -0.000004 -0.000060 -0.000069 16 C 0.007505 0.009555 0.000518 17 H 0.000355 0.001088 -0.000037 18 H -0.002733 -0.000626 -0.000312 19 H 0.005342 0.004680 -0.000311 20 O 0.004680 0.478330 -0.177767 21 O -0.000311 -0.177767 0.879312 Mulliken charges and spin densities: 1 2 1 H 0.259450 -0.003478 2 C -1.525527 -0.001410 3 H 0.259806 0.000115 4 H 0.256995 -0.000200 5 C 2.072044 -0.000034 6 C -0.504244 0.001419 7 H 0.332507 -0.002734 8 H 0.339233 -0.003066 9 C -0.442899 0.003820 10 H 0.271950 -0.001364 11 H 0.236955 0.001217 12 C -1.097455 -0.002102 13 H 0.251674 0.000149 14 H 0.267970 0.000247 15 H 0.262021 0.000022 16 C -1.280833 0.007636 17 H 0.304605 0.000064 18 H 0.284454 -0.000522 19 H 0.209789 0.001663 20 O -0.313677 0.295197 21 O -0.444816 0.703362 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.749277 -0.004973 5 C 2.072044 -0.000034 6 C 0.167496 -0.004382 9 C 0.066006 0.003673 12 C -0.315790 -0.001685 16 C -0.481985 0.008841 20 O -0.313677 0.295197 21 O -0.444816 0.703362 APT charges: 1 1 H 0.017335 2 C -0.035888 3 H 0.012579 4 H -0.007571 5 C 0.446871 6 C 0.007724 7 H -0.016935 8 H -0.006132 9 C 0.085266 10 H -0.020099 11 H -0.036310 12 C 0.073921 13 H -0.022826 14 H -0.017491 15 H -0.028536 16 C -0.018815 17 H 0.008334 18 H 0.011802 19 H 0.000073 20 O -0.317335 21 O -0.135965 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013546 5 C 0.446871 6 C -0.015343 9 C 0.028857 12 C 0.005068 16 C 0.001394 20 O -0.317335 21 O -0.135965 Electronic spatial extent (au): = 1173.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5794 Y= -2.6944 Z= 0.8612 Tot= 2.8874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2961 YY= -53.8512 ZZ= -51.0308 XY= 3.0384 XZ= -1.5017 YZ= 1.1175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4299 YY= -2.1252 ZZ= 0.6952 XY= 3.0384 XZ= -1.5017 YZ= 1.1175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2809 YYY= -0.4575 ZZZ= -3.4895 XYY= 2.0409 XXY= 0.1321 XXZ= -1.9796 XZZ= -1.9002 YZZ= 1.5508 YYZ= 1.8382 XYZ= -2.0654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -949.4920 YYYY= -372.8788 ZZZZ= -248.7643 XXXY= -6.9161 XXXZ= -2.5923 YYYX= -0.2724 YYYZ= -1.6381 ZZZX= 0.6432 ZZZY= -3.1593 XXYY= -223.6235 XXZZ= -200.7836 YYZZ= -98.8504 XXYZ= 1.2312 YYXZ= -0.3568 ZZXY= -2.6417 N-N= 4.138561967714D+02 E-N=-1.729790323553D+03 KE= 3.844833555284D+02 Exact polarizability: 90.083 1.283 84.946 -0.737 1.628 77.038 Approx polarizability: 84.480 -0.160 94.737 0.569 2.005 86.219 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.51959 -0.18540 -0.17332 2 C(13) 0.00298 3.34985 1.19531 1.11739 3 H(1) -0.00039 -1.73487 -0.61904 -0.57869 4 H(1) -0.00024 -1.08525 -0.38724 -0.36200 5 C(13) -0.00944 -10.61373 -3.78724 -3.54036 6 C(13) 0.00259 2.90677 1.03721 0.96959 7 H(1) -0.00038 -1.70064 -0.60683 -0.56727 8 H(1) -0.00012 -0.55593 -0.19837 -0.18544 9 C(13) -0.00051 -0.57829 -0.20635 -0.19290 10 H(1) 0.00001 0.05391 0.01923 0.01798 11 H(1) 0.00003 0.12524 0.04469 0.04178 12 C(13) 0.00011 0.12463 0.04447 0.04157 13 H(1) 0.00005 0.20952 0.07476 0.06989 14 H(1) 0.00000 -0.00699 -0.00249 -0.00233 15 H(1) 0.00005 0.23371 0.08339 0.07796 16 C(13) -0.00107 -1.20297 -0.42925 -0.40127 17 H(1) -0.00046 -2.04495 -0.72969 -0.68212 18 H(1) -0.00011 -0.51384 -0.18335 -0.17140 19 H(1) -0.00007 -0.30813 -0.10995 -0.10278 20 O(17) 0.04008 -24.29878 -8.67041 -8.10520 21 O(17) 0.04006 -24.28211 -8.66446 -8.09964 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007220 -0.001433 0.008653 2 Atom -0.008441 -0.004473 0.012914 3 Atom -0.003331 0.002442 0.000889 4 Atom 0.001241 0.000642 -0.001883 5 Atom -0.007119 0.010310 -0.003191 6 Atom 0.007731 -0.004957 -0.002773 7 Atom -0.001173 0.001642 -0.000469 8 Atom 0.001112 -0.002884 0.001772 9 Atom 0.004854 -0.000828 -0.004026 10 Atom 0.009456 -0.004150 -0.005306 11 Atom 0.001704 0.000647 -0.002350 12 Atom 0.002738 -0.001106 -0.001632 13 Atom 0.001380 -0.000541 -0.000839 14 Atom 0.003143 -0.001670 -0.001473 15 Atom 0.001909 -0.000829 -0.001079 16 Atom -0.003985 0.009375 -0.005389 17 Atom -0.002197 0.004704 -0.002506 18 Atom -0.003779 0.006762 -0.002983 19 Atom -0.003352 0.007285 -0.003933 20 Atom 1.503586 -0.811407 -0.692178 21 Atom 2.722410 -1.487954 -1.234455 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002726 -0.004331 -0.007893 2 Atom 0.001414 -0.013540 -0.005064 3 Atom 0.000511 -0.000979 -0.004547 4 Atom 0.006200 -0.004710 -0.004677 5 Atom -0.003505 0.001779 -0.008680 6 Atom -0.000755 0.017311 -0.000893 7 Atom -0.002778 0.002747 -0.003741 8 Atom -0.006359 0.010014 -0.005032 9 Atom -0.004681 0.000560 -0.000147 10 Atom -0.004516 -0.003679 0.001731 11 Atom -0.003641 -0.000534 0.000535 12 Atom -0.001307 0.000682 -0.000269 13 Atom -0.001205 0.000850 -0.000400 14 Atom -0.000554 0.001387 -0.000135 15 Atom -0.000828 -0.000048 0.000036 16 Atom -0.000820 -0.000645 0.000463 17 Atom -0.000726 -0.000038 -0.000481 18 Atom -0.002868 -0.001208 0.004574 19 Atom 0.003366 0.000600 0.002282 20 Atom 0.164905 -0.563724 -0.087506 21 Atom 0.308720 -1.015864 -0.092575 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.520 -1.613 -1.508 0.9668 -0.2074 0.1489 1 H(1) Bbb -0.0057 -3.054 -1.090 -1.019 0.1066 0.8577 0.5030 Bcc 0.0142 7.574 2.702 2.526 -0.2321 -0.4704 0.8514 Baa -0.0151 -2.026 -0.723 -0.676 0.8895 0.0947 0.4471 2 C(13) Bbb -0.0055 -0.732 -0.261 -0.244 -0.1743 0.9747 0.1403 Bcc 0.0206 2.758 0.984 0.920 -0.4225 -0.2027 0.8834 Baa -0.0037 -1.962 -0.700 -0.654 0.8637 0.2522 0.4364 3 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 -0.4931 0.6027 0.6274 Bcc 0.0064 3.407 1.216 1.137 0.1048 0.7571 -0.6449 Baa -0.0055 -2.917 -1.041 -0.973 -0.0665 0.6482 0.7585 4 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 0.7679 -0.4522 0.4537 Bcc 0.0107 5.688 2.029 1.897 0.6371 0.6126 -0.4677 Baa -0.0078 -1.049 -0.374 -0.350 0.9740 0.0885 -0.2084 5 C(13) Bbb -0.0074 -0.997 -0.356 -0.332 0.1460 0.4580 0.8769 Bcc 0.0152 2.046 0.730 0.682 -0.1731 0.8846 -0.4331 Baa -0.0156 -2.096 -0.748 -0.699 -0.5949 0.0251 0.8034 6 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.0507 0.9987 0.0063 Bcc 0.0206 2.767 0.987 0.923 0.8022 -0.0445 0.5954 Baa -0.0037 -1.969 -0.702 -0.657 -0.5804 0.2430 0.7773 7 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.6759 0.6761 0.2934 Bcc 0.0064 3.441 1.228 1.148 -0.4542 0.6956 -0.5566 Baa -0.0090 -4.786 -1.708 -1.596 0.7620 0.3409 -0.5506 8 H(1) Bbb -0.0061 -3.255 -1.161 -1.086 0.0064 0.8462 0.5328 Bcc 0.0151 8.041 2.869 2.682 0.6476 -0.4095 0.6426 Baa -0.0041 -0.549 -0.196 -0.183 -0.1525 -0.1750 0.9727 9 C(13) Bbb -0.0034 -0.460 -0.164 -0.153 0.4675 0.8543 0.2270 Bcc 0.0075 1.009 0.360 0.336 0.8707 -0.4894 0.0485 Baa -0.0066 -3.506 -1.251 -1.169 0.0505 -0.5170 0.8545 10 H(1) Bbb -0.0052 -2.773 -0.989 -0.925 0.3653 0.8059 0.4659 Bcc 0.0118 6.278 2.240 2.094 0.9295 -0.2887 -0.2296 Baa -0.0025 -1.351 -0.482 -0.451 0.5440 0.7007 -0.4616 11 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.3729 0.2909 0.8811 Bcc 0.0049 2.632 0.939 0.878 0.7517 -0.6514 -0.1030 Baa -0.0018 -0.235 -0.084 -0.079 -0.0725 0.2540 0.9645 12 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.3198 0.9219 -0.2187 Bcc 0.0032 0.436 0.156 0.145 0.9447 -0.2926 0.1481 Baa -0.0011 -0.604 -0.216 -0.201 -0.4738 -0.4558 0.7535 13 H(1) Bbb -0.0011 -0.595 -0.212 -0.198 0.1797 0.7876 0.5894 Bcc 0.0022 1.199 0.428 0.400 0.8621 -0.4146 0.2913 Baa -0.0019 -0.992 -0.354 -0.331 -0.2786 -0.1357 0.9508 14 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 0.0665 0.9849 0.1601 Bcc 0.0036 1.915 0.683 0.639 0.9581 -0.1078 0.2653 Baa -0.0011 -0.584 -0.208 -0.195 -0.1318 -0.5263 0.8400 15 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.2349 0.8067 0.5423 Bcc 0.0021 1.142 0.408 0.381 0.9630 -0.2688 -0.0173 Baa -0.0056 -0.757 -0.270 -0.253 0.3588 -0.0092 0.9334 16 C(13) Bbb -0.0038 -0.510 -0.182 -0.170 0.9313 0.0705 -0.3573 Bcc 0.0094 1.267 0.452 0.423 -0.0625 0.9975 0.0338 Baa -0.0026 -1.368 -0.488 -0.456 0.2803 0.0912 0.9556 17 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.9544 0.0797 -0.2876 Bcc 0.0048 2.566 0.916 0.856 -0.1024 0.9926 -0.0647 Baa -0.0048 -2.566 -0.915 -0.856 0.2145 -0.3126 0.9253 18 H(1) Bbb -0.0045 -2.403 -0.857 -0.801 0.9490 0.2910 -0.1216 Bcc 0.0093 4.968 1.773 1.657 -0.2312 0.9042 0.3591 Baa -0.0044 -2.354 -0.840 -0.785 0.4967 -0.3017 0.8138 19 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 0.8239 -0.1309 -0.5514 Bcc 0.0087 4.642 1.656 1.549 0.2728 0.9444 0.1836 Baa -0.8728 63.154 22.535 21.066 0.1212 0.6907 0.7129 20 O(17) Bbb -0.7803 56.465 20.148 18.835 -0.2150 0.7194 -0.6605 Bcc 1.6531 -119.619 -42.683 -39.901 0.9691 0.0732 -0.2357 Baa -1.5189 109.904 39.217 36.660 0.0326 0.9103 0.4127 21 O(17) Bbb -1.4722 106.529 38.012 35.534 0.2432 -0.4077 0.8801 Bcc 2.9911 -216.434 -77.229 -72.195 0.9694 0.0717 -0.2346 --------------------------------------------------------------------------------- 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 --- -8.5177 -4.6516 -0.0007 -0.0001 0.0006 7.4047 Low frequencies --- 75.7698 82.6153 148.5289 Diagonal vibrational polarizability: 9.5517560 2.9014894 2.0794892 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 -- 75.7692 82.5740 148.5284 Red. masses -- 3.7989 1.8011 3.6343 Frc consts -- 0.0128 0.0072 0.0472 IR Inten -- 1.5677 0.1960 0.0703 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.06 -0.07 0.00 0.04 -0.02 -0.09 -0.16 0.06 2 6 -0.05 0.00 0.01 0.02 0.01 0.02 0.00 -0.15 0.04 3 1 -0.03 0.06 0.09 0.08 0.05 0.06 0.13 -0.15 0.01 4 1 -0.04 -0.06 0.01 0.02 -0.06 0.04 -0.01 -0.27 0.06 5 6 -0.04 -0.06 0.01 0.00 0.00 0.00 -0.03 0.02 0.01 6 6 -0.03 -0.13 0.01 0.01 0.03 -0.02 -0.04 0.16 -0.01 7 1 0.01 -0.28 -0.16 0.06 -0.04 -0.10 -0.04 0.29 0.13 8 1 -0.04 -0.25 0.20 -0.02 -0.03 0.08 -0.07 0.26 -0.17 9 6 -0.07 0.13 -0.02 0.00 0.18 -0.03 -0.02 -0.02 0.01 10 1 -0.16 0.22 0.10 0.07 0.41 0.18 0.05 -0.08 -0.07 11 1 0.02 0.21 -0.17 -0.11 0.32 -0.29 -0.09 -0.07 0.11 12 6 -0.08 0.18 -0.01 0.04 -0.15 0.05 -0.02 -0.07 0.02 13 1 0.03 0.09 -0.13 -0.01 -0.42 -0.20 -0.14 0.01 0.14 14 1 -0.18 0.11 0.14 0.14 -0.30 0.38 0.08 0.00 -0.13 15 1 -0.10 0.39 -0.03 0.02 0.03 0.03 0.02 -0.28 0.05 16 6 -0.10 -0.05 0.01 0.01 -0.02 0.04 0.11 0.03 -0.03 17 1 -0.28 -0.08 0.06 0.03 0.00 0.05 0.38 0.06 -0.12 18 1 0.00 -0.15 0.08 -0.02 -0.04 0.02 -0.02 0.22 -0.11 19 1 -0.08 0.08 -0.09 0.00 -0.05 0.06 0.09 -0.18 0.09 20 8 0.01 -0.04 0.02 -0.04 -0.03 -0.02 -0.24 0.00 0.05 21 8 0.33 -0.03 -0.04 -0.03 -0.01 -0.05 0.22 0.04 -0.08 4 5 6 A A A Frequencies -- 179.3758 205.4775 240.8024 Red. masses -- 2.5114 1.0803 1.0950 Frc consts -- 0.0476 0.0269 0.0374 IR Inten -- 0.3573 0.0410 0.0834 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.05 0.02 0.29 -0.17 0.26 -0.20 0.26 -0.28 2 6 0.15 0.00 0.10 0.02 0.02 0.02 0.01 0.04 0.01 3 1 0.31 0.06 0.14 -0.22 -0.20 -0.22 0.26 0.28 0.28 4 1 0.09 -0.09 0.26 0.00 0.42 0.02 0.01 -0.35 0.05 5 6 0.00 -0.01 -0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.01 6 6 0.03 -0.03 -0.13 0.00 -0.02 -0.02 0.00 -0.04 -0.01 7 1 0.02 -0.03 -0.12 0.00 -0.03 -0.03 -0.01 -0.07 -0.04 8 1 0.04 -0.04 -0.11 0.01 -0.03 -0.01 0.02 -0.07 0.03 9 6 0.10 -0.03 -0.04 0.01 0.00 -0.01 -0.01 -0.02 -0.01 10 1 0.17 -0.05 -0.08 0.01 0.01 0.00 -0.02 -0.03 -0.01 11 1 0.19 -0.04 -0.01 0.03 0.01 -0.03 0.01 -0.02 -0.01 12 6 -0.01 0.04 0.17 -0.02 0.02 0.04 -0.03 0.01 0.02 13 1 -0.16 0.11 0.29 -0.01 0.00 0.01 -0.02 0.00 0.01 14 1 -0.11 0.08 0.08 -0.08 0.00 0.08 -0.08 0.00 0.04 15 1 0.14 -0.03 0.33 0.00 0.09 0.06 -0.01 0.06 0.03 16 6 -0.14 0.02 -0.05 -0.03 -0.01 0.01 0.01 0.00 -0.02 17 1 -0.37 -0.03 -0.02 0.35 0.03 -0.12 0.38 0.04 -0.15 18 1 -0.05 -0.11 0.00 -0.31 0.17 -0.18 -0.25 0.21 -0.18 19 1 -0.13 0.22 -0.13 -0.10 -0.24 0.31 -0.05 -0.24 0.25 20 8 -0.10 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.01 0.00 21 8 -0.03 0.00 -0.03 0.01 -0.01 -0.02 -0.01 0.00 0.02 7 8 9 A A A Frequencies -- 247.1673 285.4531 329.1192 Red. masses -- 1.1843 2.9712 3.1820 Frc consts -- 0.0426 0.1426 0.2031 IR Inten -- 0.2218 1.2197 0.5326 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.02 0.03 -0.11 0.15 -0.19 0.11 -0.17 2 6 0.01 -0.01 0.02 0.04 -0.08 0.10 -0.11 0.05 -0.10 3 1 0.04 -0.01 0.01 0.11 -0.11 0.05 -0.21 0.10 0.00 4 1 0.01 -0.03 0.04 0.01 -0.11 0.16 -0.06 0.02 -0.23 5 6 0.00 0.01 0.01 0.01 0.00 0.07 -0.02 -0.02 -0.03 6 6 0.00 0.01 0.01 0.00 -0.10 0.14 0.03 -0.01 0.01 7 1 -0.04 0.07 0.09 -0.03 -0.23 0.01 -0.03 -0.03 0.00 8 1 0.01 0.06 -0.06 0.01 -0.19 0.30 -0.02 -0.03 0.04 9 6 0.02 -0.09 0.03 -0.03 0.03 0.12 0.17 0.02 0.10 10 1 0.00 -0.16 -0.04 -0.11 0.08 0.19 0.17 0.02 0.09 11 1 0.04 -0.13 0.12 -0.06 0.07 0.03 0.16 0.03 0.08 12 6 0.01 0.02 0.00 0.06 0.00 -0.06 0.26 0.04 -0.03 13 1 0.33 -0.24 -0.35 0.08 0.11 0.04 0.39 0.08 -0.04 14 1 -0.21 -0.19 0.41 0.22 0.09 -0.23 0.36 0.07 -0.09 15 1 -0.09 0.57 -0.11 -0.03 -0.21 -0.15 0.14 -0.01 -0.17 16 6 0.01 0.03 -0.02 -0.05 0.13 -0.10 -0.14 -0.03 0.00 17 1 -0.04 0.01 -0.03 -0.03 0.01 -0.32 -0.02 -0.02 -0.06 18 1 0.04 0.04 0.01 -0.10 0.32 -0.13 -0.31 -0.01 -0.13 19 1 0.02 0.07 -0.06 -0.07 0.24 -0.07 -0.20 -0.05 0.20 20 8 -0.03 0.00 0.00 0.03 -0.04 0.00 -0.16 -0.02 0.02 21 8 -0.01 0.02 -0.04 -0.06 0.06 -0.21 0.01 -0.04 0.04 10 11 12 A A A Frequencies -- 341.8959 370.8870 424.7640 Red. masses -- 2.4403 2.6780 2.6382 Frc consts -- 0.1681 0.2170 0.2804 IR Inten -- 1.9666 2.6874 0.5046 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.15 -0.03 0.30 0.23 -0.09 0.33 -0.04 0.02 2 6 -0.02 0.14 0.00 0.06 0.16 0.05 0.16 0.00 -0.01 3 1 -0.20 0.14 0.04 -0.04 0.23 0.16 0.34 -0.02 -0.08 4 1 -0.01 0.32 -0.03 0.02 0.32 0.15 0.05 0.01 0.26 5 6 -0.01 0.02 0.02 0.00 -0.07 -0.01 -0.03 0.03 -0.15 6 6 0.03 -0.16 -0.01 -0.05 0.09 0.04 -0.11 -0.04 0.05 7 1 -0.04 -0.36 -0.22 -0.01 0.23 0.19 -0.26 -0.13 -0.02 8 1 0.16 -0.31 0.23 -0.17 0.20 -0.12 -0.17 -0.10 0.15 9 6 0.02 -0.04 -0.03 -0.05 0.04 0.06 -0.06 0.01 0.16 10 1 -0.03 0.00 0.02 -0.05 0.02 0.04 -0.09 0.00 0.16 11 1 0.08 0.00 -0.09 -0.10 0.02 0.09 -0.08 0.02 0.13 12 6 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.03 0.00 -0.03 13 1 -0.03 0.03 0.04 0.01 -0.02 -0.04 0.17 0.03 -0.06 14 1 -0.04 0.02 -0.04 0.07 -0.01 -0.02 0.16 0.03 -0.09 15 1 0.02 -0.02 0.03 -0.07 -0.04 -0.08 -0.13 -0.06 -0.20 16 6 0.19 0.02 -0.01 0.02 0.04 -0.16 0.02 -0.12 0.00 17 1 0.17 0.04 0.04 -0.05 -0.09 -0.35 0.05 0.02 0.23 18 1 0.36 0.08 0.12 0.07 0.22 -0.11 0.04 -0.31 0.00 19 1 0.26 -0.08 -0.22 0.04 0.16 -0.26 0.03 -0.26 0.01 20 8 -0.17 0.00 0.05 -0.01 -0.11 -0.01 -0.04 0.11 -0.10 21 8 -0.03 0.03 -0.02 0.03 -0.17 0.07 0.01 0.04 0.05 13 14 15 A A A Frequencies -- 529.8789 557.6846 751.3594 Red. masses -- 3.1177 3.4876 1.1730 Frc consts -- 0.5158 0.6391 0.3902 IR Inten -- 1.7387 5.9833 3.2203 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.06 -0.25 -0.17 -0.14 0.18 0.01 0.01 -0.01 2 6 0.15 0.01 -0.21 0.02 -0.02 -0.02 0.00 0.00 0.01 3 1 -0.01 0.04 -0.13 0.25 -0.13 -0.23 -0.03 0.01 0.02 4 1 0.24 0.04 -0.42 0.01 -0.20 0.01 0.00 0.03 0.00 5 6 0.22 -0.01 -0.01 -0.01 0.22 -0.04 0.00 0.00 0.00 6 6 0.11 0.01 0.13 0.00 0.02 0.01 -0.01 0.06 -0.01 7 1 0.10 -0.01 0.11 -0.17 -0.25 -0.26 0.06 -0.20 -0.32 8 1 0.11 0.01 0.13 0.20 -0.17 0.30 -0.02 -0.15 0.34 9 6 -0.08 -0.01 0.03 -0.01 -0.02 0.01 -0.01 0.07 -0.01 10 1 -0.17 0.00 0.07 0.02 -0.07 -0.04 0.02 -0.33 -0.40 11 1 -0.17 -0.01 0.02 -0.02 -0.05 0.07 0.05 -0.19 0.48 12 6 -0.12 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 -0.16 -0.01 0.01 0.01 0.00 -0.01 -0.17 -0.16 -0.11 14 1 -0.16 -0.02 0.00 -0.04 -0.01 0.01 0.20 -0.06 0.15 15 1 -0.08 0.00 0.04 -0.02 0.03 -0.01 0.02 -0.09 0.02 16 6 -0.05 0.01 0.02 0.01 0.22 0.12 0.00 -0.04 -0.03 17 1 -0.17 -0.05 -0.01 0.01 0.26 0.17 -0.02 -0.05 -0.03 18 1 -0.25 -0.18 -0.15 -0.02 0.18 0.10 -0.03 -0.06 -0.05 19 1 -0.16 0.25 0.28 0.00 0.22 0.16 -0.02 -0.02 0.00 20 8 -0.11 -0.02 0.07 -0.03 -0.08 -0.14 0.02 -0.02 0.04 21 8 -0.02 0.02 -0.01 0.03 -0.21 0.06 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 766.9964 840.9077 881.4116 Red. masses -- 4.6563 2.3160 1.4413 Frc consts -- 1.6139 0.9649 0.6597 IR Inten -- 4.5948 5.5803 0.6913 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.03 0.17 -0.07 -0.04 0.16 0.09 -0.03 0.02 2 6 -0.11 -0.01 0.14 -0.07 0.04 0.04 -0.01 0.02 -0.04 3 1 -0.15 -0.02 0.15 0.16 -0.02 -0.10 0.19 -0.01 -0.12 4 1 -0.10 -0.02 0.13 -0.14 -0.05 0.21 -0.09 -0.04 0.16 5 6 0.06 -0.08 0.07 -0.03 0.15 -0.08 -0.06 0.03 -0.04 6 6 0.19 0.04 0.18 0.08 0.10 0.09 0.04 -0.09 0.11 7 1 0.29 -0.04 0.08 -0.03 -0.08 -0.08 0.07 0.15 0.36 8 1 0.27 -0.01 0.26 0.25 -0.01 0.25 0.00 0.11 -0.20 9 6 0.02 0.00 -0.04 0.02 -0.04 -0.02 0.01 0.02 -0.05 10 1 -0.11 -0.05 -0.05 0.09 0.14 0.13 -0.33 -0.11 -0.08 11 1 -0.08 -0.05 0.05 -0.25 0.03 -0.18 0.20 -0.02 0.04 12 6 -0.03 -0.01 -0.02 0.00 -0.03 -0.02 0.03 0.05 -0.03 13 1 -0.21 -0.03 0.01 0.08 0.15 0.13 -0.38 -0.18 -0.11 14 1 -0.16 -0.04 0.05 -0.36 0.02 -0.12 0.20 -0.07 0.22 15 1 0.15 0.04 0.17 0.11 0.17 0.10 0.23 -0.11 0.19 16 6 0.00 -0.11 -0.04 -0.01 -0.10 -0.14 -0.03 0.03 -0.01 17 1 -0.10 -0.29 -0.30 -0.02 0.03 0.09 0.08 0.16 0.15 18 1 -0.08 0.01 -0.09 -0.04 -0.36 -0.19 0.07 -0.03 0.05 19 1 -0.03 0.11 -0.02 -0.03 -0.23 -0.08 0.01 -0.19 -0.08 20 8 -0.10 0.18 -0.31 0.02 -0.07 0.10 -0.01 -0.02 0.02 21 8 0.02 -0.02 0.07 0.00 0.00 -0.01 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 925.3771 951.0826 981.3976 Red. masses -- 1.8527 1.4196 1.6598 Frc consts -- 0.9347 0.7566 0.9419 IR Inten -- 2.2358 0.9929 1.5138 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.02 -0.19 -0.23 -0.10 0.26 0.36 0.02 -0.24 2 6 0.05 -0.03 -0.08 0.06 0.09 -0.06 -0.02 -0.05 -0.08 3 1 0.08 0.03 -0.01 0.27 -0.11 -0.38 0.10 0.07 0.05 4 1 -0.01 0.06 0.06 0.11 -0.20 -0.15 -0.15 0.10 0.24 5 6 -0.06 -0.07 0.04 -0.05 0.03 0.07 -0.09 -0.07 -0.01 6 6 -0.11 0.05 0.09 0.02 0.01 -0.01 0.12 0.03 0.02 7 1 -0.08 -0.08 -0.06 0.06 0.01 -0.02 0.40 0.00 -0.08 8 1 -0.18 -0.05 0.26 0.06 0.00 0.00 0.07 -0.01 0.09 9 6 -0.01 -0.02 -0.11 0.00 0.00 0.01 0.05 0.03 0.04 10 1 0.03 0.01 -0.09 0.04 0.01 0.00 0.27 0.02 -0.03 11 1 -0.30 -0.05 -0.09 0.03 0.00 0.01 -0.01 -0.01 0.12 12 6 0.13 -0.02 -0.02 -0.01 0.00 0.01 -0.09 -0.04 0.01 13 1 0.00 0.13 0.16 0.05 0.00 -0.01 0.15 0.06 0.02 14 1 -0.34 -0.02 -0.02 0.02 0.01 -0.02 -0.11 0.03 -0.14 15 1 0.44 0.23 0.32 -0.07 -0.01 -0.05 -0.25 0.01 -0.18 16 6 0.00 0.02 0.06 -0.06 -0.10 0.03 -0.07 0.06 0.03 17 1 0.00 -0.07 -0.08 0.07 -0.26 -0.32 0.12 0.19 0.15 18 1 0.02 0.20 0.10 0.11 0.39 0.20 0.14 0.15 0.18 19 1 0.02 0.08 -0.03 0.06 -0.12 -0.33 0.02 -0.24 -0.15 20 8 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1026.3757 1067.0735 1093.4355 Red. masses -- 1.2799 2.4303 1.4264 Frc consts -- 0.7944 1.6304 1.0048 IR Inten -- 0.4617 0.4741 2.2197 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.06 -0.01 -0.02 0.02 -0.03 0.18 0.09 -0.30 2 6 -0.08 0.02 -0.07 0.01 -0.01 0.01 0.04 -0.09 -0.01 3 1 0.33 0.03 -0.14 -0.07 0.00 0.05 -0.21 0.06 0.25 4 1 -0.27 -0.02 0.43 0.03 0.02 -0.04 0.05 0.17 -0.08 5 6 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.05 0.06 0.01 6 6 -0.01 0.00 0.00 -0.07 0.01 0.05 0.02 0.08 0.00 7 1 -0.01 0.00 0.00 -0.41 -0.02 0.10 -0.32 -0.06 -0.08 8 1 0.13 0.02 -0.03 -0.21 -0.02 0.11 0.47 0.02 0.09 9 6 0.01 -0.01 -0.02 0.26 0.03 0.06 -0.02 -0.08 -0.01 10 1 0.03 0.02 0.00 0.28 0.07 0.10 -0.19 0.06 0.17 11 1 0.13 0.02 -0.07 0.38 0.09 -0.03 0.14 0.05 -0.22 12 6 -0.02 0.02 0.02 -0.14 -0.03 -0.15 0.00 0.06 0.02 13 1 0.05 -0.03 -0.04 -0.45 -0.09 -0.12 -0.08 -0.10 -0.10 14 1 0.14 0.02 0.01 -0.31 -0.09 -0.04 0.26 0.01 0.12 15 1 -0.12 -0.07 -0.09 0.04 -0.03 0.06 -0.04 -0.12 -0.02 16 6 0.08 -0.04 0.05 0.00 -0.02 0.03 -0.04 -0.04 0.01 17 1 -0.17 -0.26 -0.22 -0.02 -0.10 -0.10 0.02 -0.10 -0.12 18 1 -0.17 0.02 -0.13 -0.02 0.10 0.02 0.03 0.15 0.08 19 1 -0.02 0.41 0.23 0.00 0.09 0.01 0.02 -0.07 -0.15 20 8 0.00 -0.01 0.02 0.01 -0.01 0.01 0.02 -0.01 -0.01 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1125.4335 1200.5859 1232.7793 Red. masses -- 2.1031 2.2706 2.2378 Frc consts -- 1.5694 1.9283 2.0037 IR Inten -- 1.3519 21.6659 13.2252 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.03 0.03 -0.08 0.16 -0.04 -0.08 0.17 2 6 0.05 0.02 0.00 -0.01 0.07 -0.05 -0.08 0.02 0.02 3 1 -0.01 -0.03 -0.05 0.25 -0.04 -0.25 0.04 0.04 0.03 4 1 0.12 -0.02 -0.15 -0.02 -0.16 0.03 -0.19 -0.06 0.29 5 6 -0.01 0.00 0.08 -0.01 -0.15 0.16 0.23 -0.08 -0.12 6 6 -0.11 0.00 0.16 -0.03 0.10 -0.07 0.01 0.06 0.03 7 1 -0.01 0.01 0.14 0.00 -0.08 -0.27 -0.31 -0.09 -0.08 8 1 -0.03 0.01 0.14 0.15 -0.06 0.17 -0.40 -0.03 0.18 9 6 0.05 -0.01 -0.18 0.02 -0.10 0.08 0.01 -0.07 -0.07 10 1 0.35 0.03 -0.23 -0.06 0.10 0.29 -0.05 0.04 0.05 11 1 0.33 0.01 -0.20 0.01 0.05 -0.20 -0.09 -0.01 -0.18 12 6 -0.04 0.00 0.09 0.00 0.07 -0.05 -0.01 0.04 0.04 13 1 0.31 -0.02 -0.05 -0.27 -0.11 -0.11 0.05 -0.07 -0.08 14 1 0.27 0.09 -0.09 0.09 -0.04 0.17 0.21 0.04 0.04 15 1 -0.34 -0.08 -0.24 0.12 -0.11 0.09 -0.10 -0.10 -0.06 16 6 0.00 0.01 -0.07 0.00 0.06 -0.08 -0.09 0.02 0.05 17 1 -0.02 0.13 0.15 -0.02 0.24 0.26 0.24 0.09 -0.01 18 1 -0.01 -0.24 -0.10 0.05 -0.28 -0.07 0.17 0.24 0.25 19 1 -0.03 -0.11 0.07 -0.04 -0.17 0.15 0.03 -0.13 -0.24 20 8 -0.01 0.02 -0.02 0.00 0.06 0.01 -0.01 0.00 0.02 21 8 0.00 -0.02 0.00 0.00 -0.05 -0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1266.2792 1290.8558 1313.7125 Red. masses -- 2.5947 2.9124 2.0157 Frc consts -- 2.4513 2.8592 2.0496 IR Inten -- 3.6092 6.7859 13.2407 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.04 -0.06 -0.12 0.05 -0.04 0.20 -0.02 -0.09 2 6 -0.05 -0.03 -0.05 0.03 -0.02 0.03 -0.04 -0.05 -0.04 3 1 0.11 0.09 0.08 -0.14 -0.02 0.06 0.14 0.10 0.13 4 1 -0.13 0.06 0.18 0.05 0.06 -0.06 -0.08 0.15 0.07 5 6 0.12 0.07 0.12 -0.06 0.06 -0.11 0.12 0.14 0.13 6 6 -0.02 -0.04 -0.04 0.01 -0.02 0.03 -0.08 -0.07 -0.03 7 1 -0.51 0.02 0.14 0.46 0.03 -0.02 0.27 0.07 0.04 8 1 0.24 0.02 -0.13 -0.29 -0.01 0.03 -0.12 -0.02 -0.10 9 6 -0.01 0.11 0.00 0.00 -0.08 0.00 -0.02 -0.03 0.03 10 1 -0.20 -0.11 -0.16 0.38 0.10 0.06 0.60 0.10 -0.01 11 1 0.19 0.02 0.20 -0.36 -0.04 -0.11 -0.31 -0.03 -0.01 12 6 0.02 -0.08 0.00 -0.01 0.08 -0.01 0.00 0.07 -0.04 13 1 0.12 0.11 0.14 -0.12 -0.10 -0.14 -0.17 -0.06 -0.09 14 1 -0.21 0.00 -0.16 0.18 0.00 0.15 0.08 -0.03 0.16 15 1 -0.01 0.17 -0.02 0.02 -0.16 0.02 0.10 -0.10 0.07 16 6 -0.05 -0.02 -0.02 0.03 -0.03 0.05 -0.04 -0.02 -0.03 17 1 0.09 -0.02 -0.08 -0.06 -0.14 -0.11 0.07 -0.04 -0.10 18 1 0.09 -0.09 0.06 -0.11 0.10 -0.04 0.03 -0.14 0.00 19 1 0.00 -0.22 -0.13 0.04 0.14 -0.05 0.02 -0.21 -0.16 20 8 0.00 0.15 0.06 0.01 0.19 0.12 -0.02 -0.05 -0.06 21 8 -0.01 -0.15 -0.07 -0.01 -0.19 -0.10 0.00 0.04 0.03 31 32 33 A A A Frequencies -- 1341.2492 1359.8270 1409.6197 Red. masses -- 1.3936 1.1764 1.3133 Frc consts -- 1.4771 1.2817 1.5375 IR Inten -- 1.5303 2.1328 20.9477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.05 -0.04 -0.01 0.06 -0.31 -0.23 0.30 2 6 -0.01 0.00 0.01 0.01 0.03 0.01 0.08 -0.01 -0.10 3 1 -0.04 0.01 0.04 -0.08 -0.04 -0.05 -0.34 0.23 0.33 4 1 -0.02 0.00 0.04 0.00 -0.12 0.03 -0.14 0.02 0.41 5 6 0.06 -0.01 -0.07 -0.01 -0.08 -0.05 -0.01 0.03 0.04 6 6 -0.09 0.02 0.03 0.01 -0.03 0.02 0.00 -0.01 -0.01 7 1 0.46 0.01 -0.12 -0.39 -0.01 0.15 0.04 0.02 0.01 8 1 0.30 0.03 0.00 0.53 0.05 -0.13 -0.04 -0.02 0.01 9 6 -0.10 -0.01 0.04 -0.04 0.03 0.00 0.01 0.00 0.00 10 1 0.18 0.02 -0.01 0.56 0.06 -0.14 -0.05 0.00 0.02 11 1 0.68 0.11 -0.10 -0.26 -0.04 0.13 -0.05 -0.01 0.01 12 6 0.02 -0.03 -0.05 0.00 0.03 -0.02 0.02 0.01 0.01 13 1 0.01 0.10 0.10 -0.07 0.00 -0.02 -0.07 -0.05 -0.02 14 1 -0.06 -0.07 0.04 0.07 -0.01 0.07 -0.09 0.02 -0.02 15 1 0.17 0.08 0.11 0.05 0.01 0.04 -0.06 -0.03 -0.07 16 6 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.05 17 1 0.10 0.04 0.03 0.02 0.07 0.10 0.02 0.14 0.27 18 1 0.08 0.10 0.09 0.04 0.10 0.05 0.07 0.26 0.04 19 1 -0.03 0.08 0.00 -0.02 0.07 0.06 -0.08 0.20 0.13 20 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1415.9482 1422.6130 1431.3204 Red. masses -- 1.4474 1.2916 1.3283 Frc consts -- 1.7098 1.5401 1.6033 IR Inten -- 7.0072 5.3855 8.1260 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.07 0.09 -0.01 -0.03 0.04 0.15 0.11 -0.18 2 6 0.04 0.00 -0.04 0.00 0.00 -0.01 -0.04 -0.02 0.04 3 1 -0.14 0.06 0.09 -0.01 0.03 0.04 0.27 -0.08 -0.13 4 1 -0.05 -0.01 0.17 -0.01 0.00 0.02 0.06 0.11 -0.22 5 6 -0.05 0.00 0.03 0.01 0.00 0.01 -0.01 0.03 0.04 6 6 0.13 0.01 0.00 -0.03 -0.01 -0.01 0.07 0.00 -0.02 7 1 -0.32 -0.10 -0.03 0.07 0.01 -0.01 -0.19 0.01 0.06 8 1 -0.43 0.03 0.00 0.08 0.00 -0.02 -0.33 -0.04 0.07 9 6 -0.11 -0.02 0.01 0.06 0.01 0.00 -0.06 -0.01 0.00 10 1 0.31 0.07 -0.03 -0.16 -0.02 0.04 0.15 0.04 -0.01 11 1 0.37 0.03 -0.03 -0.18 -0.02 0.04 0.16 0.01 -0.01 12 6 -0.02 -0.01 -0.04 -0.13 -0.03 -0.05 0.00 0.00 -0.01 13 1 0.11 0.15 0.08 0.48 0.25 0.04 0.03 0.04 0.03 14 1 0.14 -0.08 0.12 0.54 -0.07 0.10 0.02 -0.03 0.05 15 1 0.15 0.04 0.14 0.31 0.11 0.41 0.04 -0.01 0.03 16 6 0.02 0.05 0.02 0.00 -0.02 -0.01 0.00 -0.10 -0.07 17 1 -0.17 -0.14 -0.19 0.02 0.04 0.07 0.06 0.20 0.40 18 1 -0.07 -0.20 -0.07 0.01 0.07 0.01 0.09 0.39 0.06 19 1 0.05 -0.24 -0.01 -0.01 0.06 0.00 -0.11 0.34 0.17 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1476.8622 1489.2399 1494.6902 Red. masses -- 1.0754 1.0702 1.0478 Frc consts -- 1.3820 1.3985 1.3793 IR Inten -- 0.6728 1.8012 2.1308 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.14 -0.17 0.06 -0.16 0.22 -0.41 0.11 -0.13 2 6 0.03 0.01 0.00 -0.03 -0.01 -0.01 0.02 -0.03 0.01 3 1 -0.23 -0.17 -0.18 0.21 0.19 0.21 0.21 -0.05 -0.09 4 1 -0.06 -0.14 0.21 0.06 0.10 -0.20 -0.05 0.44 0.11 5 6 -0.01 0.01 0.01 0.01 -0.02 -0.03 0.00 -0.01 -0.02 6 6 0.01 0.00 -0.06 -0.01 0.00 -0.04 0.00 0.00 -0.02 7 1 0.01 0.35 0.36 0.01 0.28 0.29 0.00 0.09 0.09 8 1 0.01 -0.30 0.43 0.10 -0.23 0.35 0.06 -0.07 0.10 9 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 10 1 0.02 -0.08 -0.08 0.02 -0.07 -0.07 0.00 0.09 0.08 11 1 0.02 0.06 -0.11 0.03 0.05 -0.08 -0.01 -0.06 0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.03 0.01 0.00 0.01 -0.02 -0.02 0.05 -0.09 -0.10 14 1 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.01 0.06 -0.11 15 1 0.02 -0.02 0.03 0.02 0.01 0.02 0.05 -0.01 0.07 16 6 -0.02 0.00 0.01 0.03 0.01 0.01 0.00 0.02 -0.03 17 1 0.29 0.04 -0.08 -0.37 -0.03 0.14 -0.13 -0.12 -0.18 18 1 0.00 -0.22 0.00 -0.21 0.25 -0.13 0.33 -0.01 0.22 19 1 0.01 0.21 -0.11 0.08 -0.27 -0.09 -0.12 -0.17 0.40 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 40 41 42 A A A Frequencies -- 1499.8152 1502.2127 1506.1831 Red. masses -- 1.0626 1.0470 1.0393 Frc consts -- 1.4083 1.3920 1.3892 IR Inten -- 2.9926 3.6037 9.4514 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.15 0.22 -0.11 0.12 -0.15 -0.04 0.03 -0.03 2 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.35 0.22 0.22 -0.06 -0.12 -0.14 -0.01 -0.02 -0.03 4 1 0.06 0.35 -0.20 -0.05 0.03 0.14 -0.01 0.02 0.04 5 6 -0.04 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.06 -0.01 0.01 0.02 -0.02 -0.03 0.03 0.01 0.01 8 1 0.02 0.00 0.00 0.01 0.02 -0.03 -0.03 -0.02 0.03 9 6 0.01 0.00 0.02 0.03 0.01 0.03 0.00 -0.02 0.00 10 1 0.01 -0.14 -0.14 -0.05 -0.27 -0.23 0.04 0.07 0.08 11 1 -0.06 0.09 -0.16 -0.14 0.16 -0.30 -0.01 -0.05 0.04 12 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.05 0.01 13 1 -0.07 0.12 0.14 -0.11 0.32 0.33 -0.45 -0.03 0.15 14 1 0.04 -0.07 0.14 0.05 -0.20 0.39 0.44 0.11 -0.25 15 1 -0.08 0.03 -0.09 -0.18 0.01 -0.22 -0.08 0.68 -0.09 16 6 -0.02 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.39 0.05 -0.14 -0.23 -0.04 0.04 0.00 0.01 0.02 18 1 0.05 -0.30 0.03 0.04 0.16 0.03 -0.03 0.01 -0.02 19 1 -0.01 0.30 -0.07 -0.02 -0.18 0.12 0.01 0.01 -0.04 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 43 44 45 A A A Frequencies -- 1515.2250 1520.3818 3043.0167 Red. masses -- 1.0915 1.0544 1.0367 Frc consts -- 1.4765 1.4361 5.6560 IR Inten -- 6.2144 10.0977 26.6063 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 0.04 0.40 -0.15 0.17 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 3 1 0.01 0.03 0.03 -0.14 0.11 0.16 0.00 0.00 0.00 4 1 0.01 -0.02 -0.03 0.08 -0.36 -0.20 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 7 1 0.03 0.10 0.09 0.04 0.06 0.06 0.02 -0.09 0.08 8 1 0.04 -0.08 0.11 -0.06 -0.05 0.08 0.00 0.07 0.04 9 6 0.01 -0.01 -0.08 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.05 0.39 0.35 0.00 -0.05 -0.04 0.00 0.00 0.00 11 1 0.07 -0.27 0.45 -0.04 0.03 -0.08 0.00 -0.01 0.00 12 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.04 0.01 0.03 13 1 -0.05 0.28 0.27 -0.04 0.02 0.03 -0.14 0.44 -0.45 14 1 -0.01 -0.19 0.37 0.06 0.00 0.01 0.02 -0.52 -0.25 15 1 -0.15 -0.08 -0.19 -0.02 0.06 -0.02 -0.34 0.00 0.33 16 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 17 1 0.02 0.00 -0.02 0.00 -0.11 -0.22 0.00 0.01 0.00 18 1 -0.01 -0.03 0.00 0.40 -0.06 0.27 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 -0.15 -0.03 0.43 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 46 47 48 A A A Frequencies -- 3046.7490 3055.0931 3059.1740 Red. masses -- 1.0604 1.0606 1.0369 Frc consts -- 5.7995 5.8324 5.7176 IR Inten -- 8.7470 23.3369 18.9344 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.04 -0.01 -0.08 -0.05 -0.04 -0.36 -0.24 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.01 0.03 3 1 0.01 -0.08 0.05 -0.02 0.10 -0.07 -0.08 0.41 -0.29 4 1 -0.07 0.00 -0.03 0.10 0.00 0.04 0.49 0.02 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.06 -0.01 0.01 -0.02 0.00 0.00 0.01 7 1 -0.12 0.56 -0.48 0.05 -0.26 0.22 -0.02 0.10 -0.09 8 1 -0.01 -0.42 -0.24 0.00 0.11 0.06 0.00 -0.07 -0.04 9 6 0.00 0.00 -0.03 0.00 -0.03 -0.06 0.00 0.00 0.01 10 1 0.06 -0.21 0.20 0.10 -0.35 0.34 -0.02 0.08 -0.08 11 1 -0.02 0.23 0.11 -0.04 0.66 0.33 0.01 -0.13 -0.07 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.02 0.07 -0.07 0.00 -0.01 0.02 0.00 0.01 -0.01 14 1 0.00 -0.08 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 15 1 -0.03 0.00 0.03 0.07 0.00 -0.07 -0.02 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 17 1 0.02 -0.05 0.03 0.02 -0.06 0.04 0.08 -0.24 0.15 18 1 0.03 0.01 -0.04 0.06 0.01 -0.08 0.13 0.02 -0.18 19 1 -0.05 0.00 -0.01 -0.08 -0.01 -0.02 -0.27 -0.02 -0.08 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 49 50 51 A A A Frequencies -- 3062.7703 3083.3757 3100.1466 Red. masses -- 1.0366 1.0980 1.1024 Frc consts -- 5.7292 6.1507 6.2426 IR Inten -- 15.3365 1.4037 2.8384 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.20 -0.14 0.00 -0.01 -0.01 0.00 -0.03 -0.02 2 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.22 -0.16 0.00 -0.01 0.01 0.00 -0.02 0.02 4 1 0.27 0.01 0.11 0.00 0.00 0.00 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 -0.07 0.00 7 1 -0.01 0.07 -0.06 -0.04 0.17 -0.16 -0.07 0.31 -0.28 8 1 0.00 -0.05 -0.03 0.01 0.47 0.29 0.01 0.52 0.33 9 6 0.00 0.00 -0.01 -0.01 0.06 -0.02 0.01 -0.04 0.01 10 1 0.02 -0.07 0.07 0.12 -0.42 0.43 -0.05 0.19 -0.20 11 1 0.00 0.03 0.02 0.02 -0.34 -0.18 -0.02 0.23 0.13 12 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.05 -0.01 13 1 0.00 0.01 -0.01 -0.05 0.14 -0.15 0.08 -0.25 0.26 14 1 0.00 0.00 0.00 -0.01 0.20 0.10 0.01 -0.34 -0.17 15 1 0.01 0.00 -0.01 0.05 -0.01 -0.04 -0.03 0.01 0.03 16 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.14 0.44 -0.26 0.01 -0.03 0.02 0.00 0.00 0.00 18 1 -0.27 -0.04 0.36 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.49 0.04 0.15 -0.03 0.00 -0.01 0.03 0.00 0.01 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 52 53 54 A A A Frequencies -- 3117.5454 3124.4739 3134.8860 Red. masses -- 1.1033 1.1016 1.1029 Frc consts -- 6.3181 6.3359 6.3861 IR Inten -- 52.5811 32.8984 1.5758 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.05 3 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.08 -0.48 0.34 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.52 0.03 0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.12 -0.11 0.01 -0.02 0.02 0.00 -0.02 0.01 8 1 0.00 0.17 0.11 0.00 -0.05 -0.03 0.00 -0.01 -0.01 9 6 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.09 0.29 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.30 0.16 0.01 -0.12 -0.06 0.00 0.00 0.00 12 6 0.00 -0.07 0.03 -0.05 0.03 0.07 0.00 0.00 0.00 13 1 -0.14 0.40 -0.42 -0.05 0.13 -0.11 0.00 0.00 0.00 14 1 -0.01 0.42 0.21 0.00 -0.44 -0.20 0.00 0.00 0.00 15 1 0.17 -0.01 -0.15 0.61 0.00 -0.57 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 17 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.33 -0.19 18 1 0.02 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.01 19 1 0.04 0.00 0.01 -0.01 0.00 -0.01 -0.39 -0.04 -0.12 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 55 56 57 A A A Frequencies -- 3140.1215 3147.5355 3150.4523 Red. masses -- 1.1022 1.1022 1.1026 Frc consts -- 6.4034 6.4336 6.4478 IR Inten -- 33.2649 15.0147 11.5932 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.02 0.01 0.06 0.04 0.07 0.70 0.48 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.03 -0.08 -0.04 3 1 -0.06 0.34 -0.24 0.00 0.01 -0.01 -0.05 0.26 -0.20 4 1 -0.35 -0.02 -0.14 0.03 0.00 0.01 0.35 0.00 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.02 -0.02 8 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.03 0.02 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.00 0.06 0.03 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.06 -0.03 0.04 0.06 0.03 -0.06 -0.01 0.00 0.00 17 1 -0.14 0.47 -0.28 0.11 -0.31 0.18 -0.01 0.02 -0.01 18 1 0.00 -0.01 0.02 -0.50 -0.07 0.69 0.04 0.01 -0.05 19 1 -0.56 -0.06 -0.17 -0.32 -0.02 -0.12 0.05 0.00 0.02 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 655.564391338.601121542.20664 X 0.99907 0.04177 -0.01037 Y -0.04109 0.99742 0.05882 Z 0.01280 -0.05834 0.99821 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13212 0.06470 0.05616 Rotational constants (GHZ): 2.75296 1.34823 1.17023 Zero-point vibrational energy 486790.2 (Joules/Mol) 116.34565 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.01 118.81 213.70 258.08 295.64 (Kelvin) 346.46 355.62 410.70 473.53 491.91 533.62 611.14 762.38 802.38 1081.04 1103.54 1209.88 1268.15 1331.41 1368.39 1412.01 1476.72 1535.28 1573.21 1619.25 1727.37 1773.69 1821.89 1857.25 1890.14 1929.76 1956.49 2028.13 2037.23 2046.82 2059.35 2124.87 2142.68 2150.52 2157.90 2161.35 2167.06 2180.07 2187.49 4378.22 4383.59 4395.59 4401.46 4406.64 4436.28 4460.41 4485.45 4495.42 4510.40 4517.93 4528.60 4532.79 Zero-point correction= 0.185409 (Hartree/Particle) Thermal correction to Energy= 0.195482 Thermal correction to Enthalpy= 0.196426 Thermal correction to Gibbs Free Energy= 0.150064 Sum of electronic and zero-point Energies= -386.639107 Sum of electronic and thermal Energies= -386.629034 Sum of electronic and thermal Enthalpies= -386.628089 Sum of electronic and thermal Free Energies= -386.674452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.667 36.351 97.577 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.694 Vibrational 120.889 30.389 27.317 Vibration 1 0.599 1.965 3.998 Vibration 2 0.600 1.961 3.829 Vibration 3 0.618 1.904 2.691 Vibration 4 0.629 1.868 2.335 Vibration 5 0.640 1.832 2.083 Vibration 6 0.658 1.778 1.797 Vibration 7 0.661 1.767 1.751 Vibration 8 0.683 1.701 1.501 Vibration 9 0.712 1.617 1.264 Vibration 10 0.721 1.592 1.203 Vibration 11 0.743 1.532 1.076 Vibration 12 0.787 1.416 0.876 Vibration 13 0.885 1.184 0.587 Vibration 14 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.945260D-69 -69.024449 -158.934667 Total V=0 0.180886D+17 16.257405 37.434059 Vib (Bot) 0.227891D-82 -82.642273 -190.290867 Vib (Bot) 1 0.271977D+01 0.434532 1.000548 Vib (Bot) 2 0.249304D+01 0.396729 0.913502 Vib (Bot) 3 0.136576D+01 0.135376 0.311714 Vib (Bot) 4 0.111996D+01 0.049203 0.113294 Vib (Bot) 5 0.968344D+00 -0.013971 -0.032168 Vib (Bot) 6 0.813983D+00 -0.089385 -0.205816 Vib (Bot) 7 0.790689D+00 -0.101994 -0.234851 Vib (Bot) 8 0.671580D+00 -0.172902 -0.398122 Vib (Bot) 9 0.568023D+00 -0.245634 -0.565593 Vib (Bot) 10 0.542452D+00 -0.265639 -0.611656 Vib (Bot) 11 0.490577D+00 -0.309292 -0.712172 Vib (Bot) 12 0.411871D+00 -0.385238 -0.887044 Vib (Bot) 13 0.301856D+00 -0.520200 -1.197806 Vib (Bot) 14 0.279320D+00 -0.553897 -1.275396 Vib (V=0) 0.436095D+03 2.639581 6.077859 Vib (V=0) 1 0.326535D+01 0.513930 1.183367 Vib (V=0) 2 0.304268D+01 0.483257 1.112740 Vib (V=0) 3 0.195441D+01 0.291016 0.670089 Vib (V=0) 4 0.172650D+01 0.237168 0.546099 Vib (V=0) 5 0.158981D+01 0.201346 0.463615 Vib (V=0) 6 0.145528D+01 0.162948 0.375201 Vib (V=0) 7 0.143552D+01 0.157008 0.361524 Vib (V=0) 8 0.133727D+01 0.126219 0.290629 Vib (V=0) 9 0.125674D+01 0.099244 0.228519 Vib (V=0) 10 0.123774D+01 0.092628 0.213284 Vib (V=0) 11 0.120048D+01 0.079353 0.182718 Vib (V=0) 12 0.114779D+01 0.059864 0.137843 Vib (V=0) 13 0.108405D+01 0.035050 0.080706 Vib (V=0) 14 0.107273D+01 0.030491 0.070207 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.416439D+06 5.619551 12.939494 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005547 -0.000012782 -0.000010780 2 6 -0.000014162 -0.000010307 0.000034470 3 1 0.000002572 0.000014623 -0.000021703 4 1 0.000008778 0.000001504 0.000004804 5 6 -0.000057031 0.000132340 -0.000097067 6 6 0.000025552 0.000006004 0.000028579 7 1 -0.000008996 0.000012502 -0.000024396 8 1 0.000005775 -0.000010421 -0.000011555 9 6 -0.000001479 0.000002020 -0.000003809 10 1 0.000004792 -0.000014562 0.000019865 11 1 -0.000001123 0.000014188 0.000009369 12 6 0.000010337 -0.000002830 -0.000003467 13 1 -0.000002951 0.000011773 -0.000011855 14 1 -0.000003319 -0.000016521 -0.000009335 15 1 -0.000003453 0.000000785 0.000011028 16 6 0.000007945 -0.000035617 -0.000001649 17 1 -0.000004363 0.000018214 -0.000009096 18 1 -0.000007070 -0.000002892 0.000005916 19 1 0.000015048 0.000001643 0.000001617 20 8 0.000021885 -0.000215406 0.000031647 21 8 0.000006810 0.000105741 0.000057416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215406 RMS 0.000040190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143845 RMS 0.000020188 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00150 0.00208 0.00255 0.00287 0.00373 Eigenvalues --- 0.00740 0.03359 0.03585 0.03786 0.03841 Eigenvalues --- 0.03977 0.04367 0.04473 0.04516 0.04567 Eigenvalues --- 0.04584 0.04625 0.06775 0.07066 0.07418 Eigenvalues --- 0.07667 0.10048 0.12227 0.12261 0.12531 Eigenvalues --- 0.12618 0.13049 0.13736 0.13895 0.14468 Eigenvalues --- 0.15082 0.16034 0.17979 0.18355 0.19960 Eigenvalues --- 0.21131 0.23798 0.28025 0.29265 0.29873 Eigenvalues --- 0.31334 0.33075 0.33116 0.33363 0.33639 Eigenvalues --- 0.33908 0.34080 0.34162 0.34219 0.34300 Eigenvalues --- 0.34369 0.34523 0.34702 0.34979 0.35038 Eigenvalues --- 0.36608 0.53500 Angle between quadratic step and forces= 59.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036535 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 -0.00002 0.00000 -0.00005 -0.00005 2.05646 R2 2.05943 -0.00002 0.00000 -0.00008 -0.00008 2.05935 R3 2.05914 -0.00001 0.00000 -0.00003 -0.00003 2.05911 R4 2.87018 0.00001 0.00000 0.00012 0.00012 2.87030 R5 2.88444 0.00003 0.00000 0.00020 0.00020 2.88463 R6 2.86832 0.00002 0.00000 0.00013 0.00013 2.86845 R7 2.80205 -0.00014 0.00000 -0.00092 -0.00092 2.80113 R8 2.06644 -0.00003 0.00000 -0.00008 -0.00008 2.06636 R9 2.06335 -0.00001 0.00000 -0.00005 -0.00005 2.06329 R10 2.88088 -0.00001 0.00000 -0.00002 -0.00002 2.88085 R11 2.06276 -0.00002 0.00000 -0.00007 -0.00007 2.06270 R12 2.06318 -0.00002 0.00000 -0.00005 -0.00005 2.06312 R13 2.87863 -0.00001 0.00000 -0.00002 -0.00002 2.87861 R14 2.06293 -0.00002 0.00000 -0.00005 -0.00005 2.06288 R15 2.06173 -0.00002 0.00000 -0.00005 -0.00005 2.06168 R16 2.05920 -0.00001 0.00000 -0.00003 -0.00003 2.05917 R17 2.05931 -0.00002 0.00000 -0.00007 -0.00007 2.05924 R18 2.05667 -0.00001 0.00000 -0.00003 -0.00003 2.05664 R19 2.05848 -0.00001 0.00000 -0.00004 -0.00004 2.05844 R20 2.45121 0.00012 0.00000 0.00032 0.00032 2.45153 A1 1.89700 0.00001 0.00000 0.00008 0.00008 1.89709 A2 1.90018 0.00000 0.00000 -0.00002 -0.00002 1.90016 A3 1.93031 0.00001 0.00000 0.00006 0.00006 1.93037 A4 1.89336 0.00000 0.00000 0.00002 0.00002 1.89339 A5 1.91105 -0.00002 0.00000 -0.00011 -0.00011 1.91093 A6 1.93121 0.00000 0.00000 -0.00003 -0.00003 1.93118 A7 1.94116 0.00001 0.00000 -0.00010 -0.00010 1.94106 A8 1.95143 0.00000 0.00000 -0.00019 -0.00019 1.95125 A9 1.88528 0.00000 0.00000 0.00023 0.00023 1.88551 A10 1.98461 -0.00001 0.00000 -0.00026 -0.00026 1.98435 A11 1.89852 0.00000 0.00000 0.00020 0.00020 1.89872 A12 1.79394 0.00001 0.00000 0.00018 0.00018 1.79412 A13 1.87161 -0.00001 0.00000 -0.00012 -0.00012 1.87149 A14 1.87538 0.00001 0.00000 0.00009 0.00009 1.87547 A15 2.02682 0.00000 0.00000 -0.00003 -0.00003 2.02679 A16 1.85907 0.00000 0.00000 0.00011 0.00011 1.85918 A17 1.91333 0.00000 0.00000 -0.00004 -0.00004 1.91329 A18 1.91012 0.00000 0.00000 0.00001 0.00001 1.91013 A19 1.91047 -0.00001 0.00000 -0.00002 -0.00002 1.91045 A20 1.92074 -0.00001 0.00000 -0.00002 -0.00002 1.92071 A21 1.94972 0.00002 0.00000 0.00008 0.00008 1.94979 A22 1.86151 0.00000 0.00000 0.00001 0.00001 1.86152 A23 1.91297 0.00000 0.00000 -0.00002 -0.00002 1.91295 A24 1.90635 -0.00001 0.00000 -0.00003 -0.00003 1.90632 A25 1.93880 0.00000 0.00000 0.00000 0.00000 1.93881 A26 1.93618 -0.00001 0.00000 -0.00003 -0.00003 1.93614 A27 1.94249 0.00001 0.00000 0.00005 0.00005 1.94254 A28 1.87925 0.00000 0.00000 -0.00001 -0.00001 1.87924 A29 1.88185 0.00000 0.00000 -0.00001 -0.00001 1.88184 A30 1.88269 0.00000 0.00000 0.00000 0.00000 1.88268 A31 1.91155 0.00000 0.00000 -0.00003 -0.00003 1.91151 A32 1.94250 0.00000 0.00000 0.00003 0.00003 1.94252 A33 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A34 1.89321 0.00000 0.00000 0.00002 0.00002 1.89323 A35 1.89330 0.00000 0.00000 0.00002 0.00002 1.89333 A36 1.89210 0.00000 0.00000 -0.00004 -0.00004 1.89206 A37 1.97881 0.00000 0.00000 -0.00001 -0.00001 1.97879 D1 0.95765 0.00001 0.00000 -0.00001 -0.00001 0.95764 D2 -3.08602 -0.00001 0.00000 -0.00059 -0.00059 -3.08661 D3 -1.12455 0.00000 0.00000 -0.00034 -0.00034 -1.12489 D4 -1.13238 0.00001 0.00000 -0.00008 -0.00008 -1.13246 D5 1.10713 -0.00001 0.00000 -0.00066 -0.00066 1.10648 D6 3.06860 0.00000 0.00000 -0.00041 -0.00041 3.06819 D7 3.06472 0.00001 0.00000 -0.00002 -0.00002 3.06470 D8 -0.97896 -0.00001 0.00000 -0.00060 -0.00060 -0.97955 D9 0.98251 0.00000 0.00000 -0.00035 -0.00035 0.98216 D10 0.99479 0.00000 0.00000 -0.00038 -0.00038 0.99441 D11 -0.99797 -0.00001 0.00000 -0.00049 -0.00049 -0.99846 D12 3.14062 -0.00001 0.00000 -0.00055 -0.00055 3.14007 D13 -1.22678 0.00000 0.00000 0.00017 0.00017 -1.22661 D14 3.06365 0.00000 0.00000 0.00006 0.00006 3.06371 D15 0.91906 0.00000 0.00000 0.00000 0.00000 0.91905 D16 3.06907 0.00000 0.00000 -0.00003 -0.00003 3.06905 D17 1.07631 0.00000 0.00000 -0.00013 -0.00013 1.07618 D18 -1.06828 0.00000 0.00000 -0.00020 -0.00020 -1.06848 D19 -1.20625 0.00000 0.00000 0.00011 0.00011 -1.20614 D20 2.98363 0.00000 0.00000 0.00009 0.00009 2.98372 D21 0.87940 0.00000 0.00000 0.00012 0.00012 0.87952 D22 1.00997 0.00000 0.00000 -0.00040 -0.00040 1.00957 D23 -1.08334 0.00000 0.00000 -0.00042 -0.00042 -1.08375 D24 3.09561 0.00000 0.00000 -0.00039 -0.00039 3.09523 D25 3.05894 0.00000 0.00000 -0.00018 -0.00018 3.05876 D26 0.96563 0.00000 0.00000 -0.00019 -0.00019 0.96544 D27 -1.13860 0.00000 0.00000 -0.00017 -0.00017 -1.13877 D28 1.06071 0.00000 0.00000 0.00007 0.00007 1.06079 D29 -1.04830 -0.00001 0.00000 -0.00006 -0.00006 -1.04836 D30 3.12581 0.00001 0.00000 0.00005 0.00005 3.12586 D31 0.91990 0.00001 0.00000 0.00037 0.00037 0.92027 D32 -1.12055 0.00001 0.00000 0.00038 0.00038 -1.12018 D33 3.04193 0.00001 0.00000 0.00038 0.00038 3.04231 D34 3.04376 0.00000 0.00000 0.00015 0.00015 3.04390 D35 1.00330 0.00000 0.00000 0.00016 0.00016 1.00346 D36 -1.11741 0.00000 0.00000 0.00016 0.00016 -1.11724 D37 -1.20639 0.00000 0.00000 0.00026 0.00026 -1.20613 D38 3.03634 0.00000 0.00000 0.00027 0.00027 3.03661 D39 0.91563 0.00000 0.00000 0.00027 0.00027 0.91591 D40 1.03258 0.00000 0.00000 -0.00003 -0.00003 1.03255 D41 -1.05705 0.00000 0.00000 -0.00001 -0.00001 -1.05706 D42 3.12971 0.00000 0.00000 -0.00001 -0.00001 3.12970 D43 -3.13003 0.00000 0.00000 -0.00002 -0.00002 -3.13004 D44 1.06353 0.00000 0.00000 0.00001 0.00001 1.06354 D45 -1.03289 0.00000 0.00000 0.00000 0.00000 -1.03289 D46 -1.09643 0.00000 0.00000 -0.00003 -0.00003 -1.09646 D47 3.09713 0.00000 0.00000 0.00000 0.00000 3.09712 D48 1.00070 0.00000 0.00000 -0.00001 -0.00001 1.00069 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.179767D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5178 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4828 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5233 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0897 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0883 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0893 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2971 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 108.6901 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8724 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5988 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4817 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.495 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6503 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.2204 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.8089 -DE/DX = 0.0 ! ! A9 A(2,5,20) 108.0183 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.7099 -DE/DX = 0.0 ! ! A11 A(6,5,20) 108.7771 -DE/DX = 0.0 ! ! A12 A(16,5,20) 102.7854 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2356 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4513 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.1283 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5171 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6259 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4418 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.4617 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.0502 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.7104 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6565 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6049 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2257 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0852 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9349 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2966 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.673 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8221 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8701 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.5236 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.2969 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.587 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.4732 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.4783 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.4094 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.3772 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.8695 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -176.816 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -64.4321 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.8804 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 63.4341 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 175.818 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.5953 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -56.0902 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 56.2937 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.9973 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.1797 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.9445 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -70.2891 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 175.5339 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 52.6582 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 175.8449 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 61.668 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -61.2078 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -69.1132 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 170.9493 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.3857 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 57.8668 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -62.0707 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.3656 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 175.2642 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 55.3267 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -65.2369 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) 60.7744 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -60.0632 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 179.0958 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 52.7066 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.2029 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 174.2895 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.3945 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.4851 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -64.0226 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.1209 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.9696 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 52.4619 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 59.1626 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -60.5645 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 179.3193 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -179.3373 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 60.9357 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -59.1805 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.8206 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.4524 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 57.3362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE215\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\25-Jan-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-1.7248971339,0.5185589614,1.8129681916\C,-1.81870 95748,-0.3731028734,1.1961635996\H,-1.6625800114,-1.2500786254,1.82402 57729\H,-2.8284761746,-0.4152575091,0.7888200264\C,-0.7903577915,-0.36 03284548,0.0784902625\C,0.6229559141,-0.1923311833,0.6299921463\H,0.79 32643984,-1.0075572818,1.338634004\H,0.6401645745,0.7322733469,1.21051 1457\C,1.7467346023,-0.1658991113,-0.3998171176\H,1.5236662888,0.58256 75877,-1.1624169598\H,1.8066410628,-1.1275638587,-0.9132449597\C,3.092 6153317,0.1444097082,0.2426591047\H,3.3454268377,-0.5974688772,1.00253 73482\H,3.0774426852,1.1221709712,0.7264761943\H,3.8925276011,0.149851 3774,-0.4972883247\C,-0.9470114551,-1.5542321017,-0.8455861562\H,-0.66 32185629,-2.4637979168,-0.3167357615\H,-0.3165020529,-1.4570254694,-1. 7273424332\H,-1.9816451549,-1.6530232644,-1.17170096\O,-1.0946943497,0 .7857842201,-0.8117048241\O,-1.0370540349,1.9338003546,-0.2106456106\\ Version=EM64L-G09RevD.01\State=2-A\HF=-386.8245155\S2=0.754647\S2-1=0. \S2A=0.750014\RMSD=5.558e-09\RMSF=4.019e-05\ZeroPoint=0.1854086\Therma l=0.1954819\Dipole=0.2305129,-1.0615389,0.332329\DipoleDeriv=0.058339, -0.0315661,-0.0094074,-0.0003715,-0.0151848,-0.1031534,0.0095293,-0.05 43627,0.0088505,-0.0461426,0.0146135,0.0955031,0.0267875,-0.0280872,-0 .0336428,0.0428054,-0.0112098,-0.0334346,0.0629172,0.0361136,-0.027069 8,0.0181784,-0.0468399,0.0966394,-0.0034098,0.0940771,0.0216585,-0.122 7657,-0.0172445,-0.0221789,-0.0102295,0.0786553,-0.0040681,-0.0779858, -0.0094092,0.0213961,0.407438,-0.0414715,-0.0231265,-0.0303415,0.58595 59,-0.0320211,0.0212272,-0.0936243,0.3472191,-0.0230237,-0.0296708,-0. 017683,-0.0433917,0.0065851,-0.0374721,-0.0118137,-0.0244746,0.0396098 ,0.0208742,0.0404451,-0.0070163,0.0161452,-0.0431699,0.1185177,0.00785 83,0.0995583,-0.0285085,0.0194512,-0.0165544,0.0018354,-0.0283396,-0.0 352826,-0.103862,0.0162723,-0.0614721,-0.0025657,0.0589351,-0.0053839, 0.0147557,-0.0048936,0.1341449,0.0099174,-0.0370812,0.0186202,0.062718 ,0.0115737,0.0206113,-0.0422698,0.0144522,-0.0188965,0.0887133,-0.0189 264,0.0669321,-0.0529736,0.0150467,-0.0137659,0.001261,-0.0098439,-0.1 076477,-0.105997,0.0098626,-0.0784854,-0.0163301,0.0210945,-0.0154155, -0.0161554,-0.0204153,0.1047447,-0.0156731,0.0244025,-0.0156559,0.0959 236,0.0258242,-0.003376,-0.0203808,0.0440121,-0.0444451,0.1135329,-0.0 76481,0.0905879,-0.049857,0.033009,0.0350357,0.0072374,-0.0255494,-0.1 004249,-0.0892406,-0.0363801,-0.0801142,0.0149437,-0.1215808,-0.012868 3,0.0748425,-0.0100345,0.0720709,-0.0050728,0.1200363,0.0010844,-0.036 0991,0.021496,-0.003149,0.0027884,0.0008845,-0.0463061,-0.0366962,-0.0 07562,-0.0651557,-0.0316348,0.0663324,0.0512457,-0.0273378,0.0347403,- 0.0547162,0.0469041,-0.0298683,0.0844912,0.0133855,0.0238716,-0.000256 1,0.1004808,-0.01146,0.0546877,0.0131408,0.0961825,-0.0172853,-0.04315 36,-0.1208712,-0.0467744,-0.06893,-0.0031921,0.0635405,-0.0115699,-0.0 385532,-0.0259967,0.0575502,-0.2218203,0.0079678,-0.0248155,0.0119045, -0.4534915,-0.0690014,-0.0045125,-0.0467258,-0.2766935,-0.1899986,0.03 14636,0.0076668,0.030958,-0.1058925,0.1601047,-0.0056026,0.1286203,-0. 1120044\Polar=90.075168,1.299289,84.9318312,-0.7633989,1.6681946,77.05 97517\PG=C01 [X(C6H13O2)]\NImag=0\\0.05345492,0.02246223,0.24832172,0. 01304969,0.13907319,0.14328099,-0.05150055,-0.01990635,-0.01442734,0.5 4092470,-0.02196999,-0.23098828,-0.12505060,-0.00121097,0.59028083,-0. 01539393,-0.12795395,-0.13259032,0.05644651,0.00571934,0.52836554,-0.0 0075728,-0.00273037,0.00223698,-0.05296572,0.03326261,-0.02293197,0.05 495852,0.00410554,-0.01891543,0.01626951,0.03136695,-0.22163489,0.1254 7748,-0.03582061,0.23851240,0.00327169,-0.01489519,0.01231339,-0.02161 661,0.12403848,-0.13473076,0.02260377,-0.13716343,0.14533717,-0.001241 97,0.00032660,-0.00016752,-0.27558717,-0.00963597,-0.09407415,-0.00253 227,-0.00033085,-0.00064617,0.30078892,-0.02520449,0.00070095,-0.00931 445,-0.00937976,-0.04810072,-0.00526591,0.02487747,0.00201844,0.009001 33,0.01045183,0.04650512,-0.01591473,0.00137392,-0.00681887,-0.0973198 2,-0.00465392,-0.08825741,-0.01643969,-0.00243546,-0.00708707,0.101503 66,0.00521827,0.09358266,0.00142763,-0.00045827,-0.00293643,-0.1350511 9,0.00261318,0.05678532,0.00316833,0.00121958,-0.00585284,-0.02205885, -0.00139960,0.02434166,0.48809859,0.02065292,0.00038650,-0.02149961,0. 00200104,-0.07767807,-0.00647273,-0.01822770,-0.00150710,0.01996140,-0 .00079105,-0.00218441,0.00074127,0.02619592,0.43992966,0.01216193,0.00 063347,-0.01554605,0.05825046,-0.01081913,-0.13214747,0.01028087,-0.00 153321,-0.01317908,-0.00994015,0.00075664,0.00878328,-0.00956209,0.084 20788,0.50013940,0.00114261,-0.00021046,-0.00156729,-0.03071645,-0.004 32023,-0.00410257,0.00026465,0.00038701,-0.00106930,-0.00207085,-0.000 11089,0.00234437,-0.16323452,-0.01504256,-0.02596994,0.47199080,0.0011 0797,0.00027559,0.00006634,-0.00027321,0.00218378,-0.00161623,-0.00019 175,-0.00025407,0.00010800,0.00007692,-0.00001546,0.00016051,-0.017926 46,-0.08032240,-0.01217389,-0.01011621,0.60212985,0.00032504,0.0002428 2,0.00055342,0.02486732,0.00078220,0.01121528,-0.00034449,0.00012261,0 .00037400,0.00495649,0.00036319,-0.00395418,-0.03116790,-0.00997043,-0 .08972361,0.00246131,-0.00291127,0.53770692,-0.00004275,0.00006104,-0. 00000793,0.00052535,0.00034445,0.00010219,-0.00108773,-0.00035206,0.00 033956,0.00040756,-0.00018913,0.00008936,-0.00423552,0.02349034,-0.017 00169,-0.05455941,0.02984491,-0.02721759,0.06331516,0.00005098,-0.0001 1264,0.00015041,-0.00024395,-0.00001621,0.00009309,0.00003483,0.000490 19,-0.00023155,0.00004875,0.00018264,-0.00028665,-0.00258288,0.0007467 1,-0.00289407,0.03241312,-0.19289201,0.12387576,-0.03371601,0.20776045 ,-0.00006316,-0.00017506,-0.00000249,0.00115607,0.00029912,0.00017396, 0.00026496,-0.00025164,0.00057055,0.00005038,-0.00035611,0.00000377,-0 .00232536,0.01122457,-0.00988280,-0.02801789,0.12348661,-0.15070001,0. 02728438,-0.13694820,0.16628639,-0.00083917,0.00026657,0.00057505,0.00 127881,-0.00085289,-0.00084042,-0.00004208,0.00006849,-0.00001231,0.00 025101,0.00034120,0.00011588,-0.00324979,-0.02883864,-0.01662164,-0.04 729827,-0.00297609,-0.00151981,-0.00055566,0.00492671,0.00320849,0.058 88061,-0.00045635,0.00033869,0.00027674,0.00021228,0.00012978,0.000008 47,-0.00001855,0.00000643,-0.00015944,0.00005086,0.00026423,0.00018899 ,0.00013640,-0.00424427,-0.00270836,-0.00592717,-0.23746804,-0.1167349 3,-0.00102048,-0.01987643,-0.01249170,0.00594874,0.25701006,0.00016031 ,0.00003109,0.00059412,0.00100445,0.00095616,0.00022224,0.00008521,0.0 0014834,-0.00000073,0.00002876,0.00017424,-0.00009255,-0.00259282,-0.0 1275271,-0.00977831,-0.00175996,-0.11482475,-0.11896229,0.00113066,0.0 1825318,0.01161430,0.00029141,0.12841152,0.12984732,0.00006284,0.00015 356,0.00001701,-0.00329849,-0.00016053,-0.00294546,0.00010524,-0.00027 575,0.00007978,-0.00056393,-0.00007670,0.00122160,-0.02504910,-0.00093 624,0.01815917,-0.13243150,0.00019668,0.05695969,0.00268813,0.00029482 ,-0.00257751,-0.00220508,0.00021333,0.00136167,0.46561585,-0.00022460, 0.00017793,0.00027758,-0.00088544,0.00013639,-0.00069072,0.00021251,0. 00024641,-0.00031157,-0.00027768,0.00064959,0.00026960,-0.00204203,-0. 00148545,0.00341701,-0.00093496,-0.08223906,-0.00042680,-0.01928085,0. 00042394,0.01825282,0.02122430,0.00152848,-0.02108382,-0.02115564,0.59 675491,-0.00009176,0.00006927,-0.00002976,-0.00406769,-0.00011436,-0.0 0190919,-0.00004039,-0.00018404,-0.00002325,-0.00130755,-0.00007851,0. 00109252,-0.00586969,-0.00009627,0.01521382,0.05260796,-0.00012990,-0. 14043609,0.01676926,-0.00067622,-0.01726915,0.01332385,0.00040416,-0.0 1324523,0.01771108,-0.00604240,0.54265569,0.00003251,-0.00002938,0.000 03130,0.00009097,0.00013339,-0.00000658,0.00009804,0.00012853,-0.00013 680,-0.00004437,0.00006141,-0.00009121,0.00092230,-0.00116042,0.000544 70,0.00416879,-0.01893100,0.01823510,-0.00371347,-0.00002412,0.0038350 3,0.00073013,0.00035650,-0.00067886,-0.05766807,0.03709807,-0.03608975 ,0.06897070,0.00003835,-0.00002313,-0.00003261,-0.00016676,-0.00013388 ,-0.00008443,-0.00001128,0.00003863,-0.00002590,-0.00007137,0.00000402 ,0.00002011,0.00024516,-0.00016372,0.00126914,-0.00134479,-0.00025992, 0.00013773,-0.00003250,0.00140561,-0.00027894,-0.00042014,0.00047135,0 .00003267,0.03712433,-0.17683647,0.12434549,-0.03925439,0.18740967,-0. 00003492,0.00004229,-0.00004039,0.00008773,-0.00002761,0.00002940,-0.0 0007138,-0.00012375,0.00012199,0.00008737,-0.00005426,0.00004776,-0.00 085554,0.00078908,-0.00046673,-0.00327260,0.01671219,-0.01657309,0.003 36853,-0.00035949,-0.00242010,-0.00056518,-0.00012929,0.00022635,-0.03 526138,0.12303125,-0.17297193,0.03895041,-0.13680625,0.18874165,0.0001 4814,-0.00007803,-0.00016699,0.00000455,-0.00027566,-0.00005423,0.0000 0055,-0.00000091,0.00005652,-0.00008463,-0.00008674,-0.00006516,0.0009 4401,0.00123858,0.00034872,-0.00210674,0.02308185,0.01209965,0.0010197 7,-0.00054103,-0.00067098,-0.00352473,-0.00064570,0.00336336,-0.047900 93,0.01410244,0.00731821,-0.00098408,0.00579074,0.00326081,0.05867960, -0.00002932,0.00004064,0.00008251,0.00023532,0.00012644,0.00017202,-0. 00001088,-0.00001310,-0.00001889,0.00010955,-0.00001199,-0.00005550,-0 .00024773,-0.00067499,-0.00087001,0.00035167,0.00167184,0.00128238,0.0 0036957,0.00093979,-0.00035245,-0.00049685,0.00144959,0.00038572,0.014 49934,-0.25291143,-0.10376527,0.00100915,-0.01995745,-0.01066127,-0.01 233150,0.27243820,-0.00007983,0.00009120,0.00009883,0.00003610,-0.0000 0741,0.00001612,0.00000194,0.00000662,-0.00003781,0.00008514,0.0000909 2,0.00003722,-0.00059787,-0.00023315,-0.00019262,0.00205322,-0.0213050 4,-0.01238837,-0.00074044,0.00000715,0.00046359,0.00357862,0.00042866, -0.00271730,0.00729643,-0.10258148,-0.10315930,-0.00093002,0.02000698, 0.01137200,-0.00750877,0.11634177,0.11257717,0.00000269,-0.00000178,-0 .00001000,-0.00086141,-0.00009249,-0.00060600,0.00001700,-0.00001730,0 .00001189,-0.00026711,-0.00000135,0.00025223,-0.00120643,-0.00009590,0 .00354090,-0.03124199,-0.00558639,-0.00900992,0.00171725,-0.00001332,- 0.00098300,0.00136695,-0.00010257,-0.00141421,-0.17076484,-0.02126518, -0.04580866,-0.00801701,-0.00216544,-0.00357096,-0.00016258,-0.0000281 2,-0.00003793,0.50409312,-0.00000147,0.00000392,0.00003386,0.00010096, 0.00015558,0.00011112,-0.00001669,-0.00000909,-0.00002010,0.00006019,- 0.00000774,-0.00003068,0.00007984,-0.00061860,-0.00024568,-0.00144887, -0.00063612,0.00007100,-0.00075469,0.00000580,-0.00045769,0.00154688,0 .00079219,0.00007286,-0.02194080,-0.08518470,-0.01032820,0.02142535,0. 00607012,0.00932122,-0.02872082,-0.00550784,-0.01288812,-0.01674263,0. 56589798,-0.00006107,-0.00001100,0.00002210,0.00145986,0.00004097,0.00 101424,-0.00006069,0.00003455,0.00003086,0.00053252,0.00000531,-0.0004 1625,0.00335209,0.00046881,-0.00516067,0.02200666,0.00484266,0.0115075 2,0.00077019,-0.00004305,0.00072335,0.00066151,0.00054339,0.00093864,- 0.04836947,-0.01085613,-0.10341351,-0.02182028,-0.00652954,-0.00969765 ,-0.01482329,-0.00251627,-0.00675853,-0.04163906,-0.00726774,0.5569024 3,-0.00001328,0.00001470,-0.00000329,0.00001471,0.00001653,0.00001872, -0.00001773,-0.00002659,0.00001591,0.00002385,-0.00000429,0.00000308,0 .00009970,-0.00007612,-0.00022455,0.00176643,0.00122162,-0.00104183,-0 .00036004,-0.00057114,0.00060976,-0.00004287,0.00007271,0.00010351,-0. 00778555,0.02172777,-0.02116370,-0.00524774,-0.00180797,-0.00248151,0. 00126342,-0.00020331,0.00061125,-0.05996724,0.03915709,-0.03865663,0.0 6564455,0.00000327,-0.00001725,0.00000468,0.00005312,-0.00000707,0.000 04092,0.00000481,0.00001733,0.00000327,0.00001685,-0.00000052,-0.00002 334,0.00014284,0.00006979,-0.00020159,0.00014201,0.00043872,-0.0003794 1,0.00049513,-0.00000333,0.00003002,0.00003599,-0.00019132,0.00012875, -0.00203826,0.00574653,-0.00594456,-0.00179183,0.00094253,-0.00086177, 0.00065241,0.00079790,-0.00000495,0.03989790,-0.17236180,0.12477380,-0 .04263332,0.18356030,0.00000815,0.00000276,-0.00000315,-0.00005050,0.0 0001273,-0.00004412,0.00000340,-0.00000664,0.00000648,-0.00002591,0.00 000253,0.00000912,0.00007493,-0.00010548,-0.00002403,0.00110228,-0.000 37649,0.00068333,-0.00055031,-0.00000994,0.00057068,-0.00010672,-0.000 07984,0.00004042,-0.00338998,0.00998467,-0.01080090,-0.00266872,-0.001 38435,-0.00022431,0.00037120,-0.00017719,-0.00011519,-0.03920627,0.124 29648,-0.17284996,0.04658322,-0.13718739,0.18649829,-0.00002963,0.0000 1089,0.00002727,0.00000918,0.00005496,0.00004772,0.00000254,0.00000197 ,-0.00001741,0.00003258,0.00000267,-0.00000530,0.00005755,0.00012910,- 0.00021206,0.00194015,-0.00126598,-0.00111755,-0.00005410,0.00008396,0 .00002923,-0.00041262,0.00055742,0.00062322,-0.00017789,-0.02845070,-0 .01319898,0.00135550,0.00049128,0.00047573,-0.00537110,-0.00138913,-0. 00257091,-0.04760635,0.00765719,0.00418839,-0.00126957,0.00575799,0.00 360725,0.05202512,-0.00001799,0.00001702,0.00000827,-0.00007341,0.0000 0610,-0.00003231,0.00000684,-0.00000614,-0.00001610,-0.00001355,0.0000 0259,0.00002396,-0.00007720,0.00026383,0.00014782,0.00073396,0.0001984 6,0.00008135,0.00003827,-0.00006940,-0.00009241,-0.00078113,0.00008427 ,0.00039259,0.00007321,-0.00544829,-0.00271376,-0.00029890,0.00077099, -0.00003236,-0.00122420,0.00135468,-0.00046106,0.00632059,-0.26134738, -0.10348564,0.00072949,-0.01910522,-0.01022694,-0.00580062,0.28191280, 0.00000607,-0.00000554,0.00001411,-0.00004414,0.00005054,-0.00002130,0 .00001146,0.00000556,-0.00001427,-0.00001750,-0.00001179,0.00000162,0. 00002397,-0.00001775,-0.00000154,0.00089936,0.00093228,0.00039792,-0.0 0003648,0.00006654,0.00001283,-0.00020838,-0.00001838,0.00052259,0.000 13295,-0.01376356,-0.00751382,0.00049293,0.00001134,-0.00007782,-0.003 02829,-0.00023303,-0.00053190,0.00358273,-0.10297746,-0.09800057,-0.00 045721,0.02108087,0.01109510,-0.00104675,0.11510229,0.10377643,0.00003 426,0.00000394,-0.00000992,-0.00056940,-0.00001884,-0.00042405,0.00003 471,-0.00001316,-0.00001295,-0.00021138,-0.00000356,0.00015709,-0.0004 7875,-0.00019821,0.00197260,-0.00471279,-0.00131410,-0.00477779,0.0001 8304,-0.00016546,-0.00007045,0.00026861,0.00002656,-0.00031482,-0.0198 8575,0.00048548,0.02119542,0.00079026,0.00077194,0.00003994,0.00102733 ,-0.00050131,0.00009069,-0.18763621,-0.00035410,0.13316656,0.00592170, -0.00062163,-0.00570534,-0.00043362,0.00027245,-0.00032058,0.20568777, 0.00000093,-0.00000078,-0.00000753,-0.00013690,-0.00004107,-0.00008266 ,0.00000599,-0.00000075,0.00000378,-0.00004363,-0.00000574,0.00003612, -0.00025472,0.00053957,0.00041243,-0.00109514,-0.00003219,-0.00115972, 0.00029902,0.00014974,-0.00033403,-0.00021450,0.00023080,0.00031221,-0 .00507078,-0.00135660,0.00527554,0.00046002,0.00009892,-0.00022858,0.0 0006970,-0.00000924,0.00044200,-0.00010222,-0.04758475,0.00025305,-0.0 1745743,0.00007851,0.01534509,0.02203834,0.00126864,-0.02036098,0.0014 7754,0.04661176,-0.00000482,0.00000924,-0.00000481,-0.00024714,0.,-0.0 0014458,0.00000356,-0.00001147,-0.00001026,-0.00006863,0.00000030,0.00 006717,-0.00073327,-0.00004774,0.00076564,-0.00223528,-0.00066714,-0.0 0119947,-0.00017399,-0.00025812,0.00008458,-0.00018342,0.00025134,0.00 000205,-0.01289184,-0.00003795,0.01154949,0.00074919,0.00020995,0.0007 0743,0.00077273,0.00027184,0.00064555,0.13496154,0.00046067,-0.1750516 7,0.01570693,-0.00138481,-0.01498869,0.00897354,0.00113915,-0.00966372 ,-0.14489841,0.00008718,0.18711544,-0.00293653,0.00040749,0.00370365,0 .00139006,0.01897366,0.01527287,0.00056878,0.00015446,-0.00072690,0.00 053179,0.00091534,0.00071152,-0.08384515,-0.01421201,-0.00952323,-0.00 348865,-0.02752203,-0.01957488,0.00087906,0.00017601,0.00045621,-0.005 93318,-0.00085302,-0.00255051,-0.00038558,-0.00011484,-0.00086952,-0.0 0009674,-0.00021589,0.00023339,-0.00125218,-0.00088338,-0.00054207,0.0 0025685,-0.00048467,-0.00005834,0.00008535,0.00000552,0.00000131,-0.00 008772,0.00016101,0.00000731,-0.00005994,0.00009589,0.00010879,0.58990 050,-0.00118760,0.00060259,0.00151534,0.00197020,0.00159696,-0.0051335 8,-0.00016075,-0.00002652,0.00014379,-0.00058366,-0.00014250,0.0006580 7,-0.00925512,-0.13978585,-0.05430110,-0.00533197,-0.00228241,-0.00507 558,0.00025230,0.00004497,0.00037509,0.00089831,0.00053262,0.00084098, 0.00046551,-0.00015256,0.00033981,0.00002549,0.00000188,-0.00007041,-0 .00023378,0.00015793,-0.00014995,0.00022841,0.00015988,-0.00040025,-0. 00003444,-0.00001760,0.00001981,-0.00002634,0.00000170,0.00002967,0.00 013276,0.00002009,0.00003706,-0.00950286,0.52238448,0.00306444,0.00004 347,-0.00354946,0.00031563,-0.02470042,-0.02050901,-0.00055132,-0.0003 0346,0.00075467,-0.00117587,0.00034663,0.00132427,-0.00562743,-0.06402 279,-0.12895762,-0.00474190,-0.01124189,-0.00791095,0.00035701,-0.0002 5014,0.00001804,-0.00168112,0.00025031,-0.00007213,-0.00063053,0.00120 802,0.00041210,-0.00000074,0.00024664,0.00025184,-0.00010645,-0.001069 43,0.00012384,0.00041075,-0.00040963,-0.00051866,-0.00005837,0.0000066 8,-0.00006881,-0.00017759,-0.00002630,-0.00012886,0.00009560,0.0000638 8,0.00008355,-0.00861889,-0.04941729,0.55339264,-0.00003977,-0.0001577 1,0.00008456,-0.00024415,0.00013599,-0.00003020,0.00012617,0.00015834, 0.00042132,0.00006552,0.00013710,-0.00006070,-0.00091916,-0.00306992,0 .00208028,0.00005200,-0.00041968,0.00010277,-0.00003501,-0.00020591,-0 .00024862,0.00004757,0.00009567,0.00009871,0.00017435,-0.00032737,-0.0 0007082,0.00006953,0.00016129,-0.00005107,-0.00008554,0.00017156,0.000 22607,-0.00005738,0.00016576,-0.00001376,-0.00003631,-0.00001483,-0.00 002492,0.00004879,0.00002458,0.00002762,0.00001205,-0.00000102,-0.0000 0643,-0.06446733,0.05932340,-0.03488193,0.06564068,-0.00024416,0.00025 335,-0.00015195,-0.00005689,0.00054299,0.00082932,0.00024960,0.0002958 8,-0.00067064,-0.00011299,0.00000292,-0.00006661,0.00710526,-0.0193947 0,0.01632308,0.00047875,0.00067036,0.00091022,-0.00054675,0.00013133,- 0.00068117,0.00021299,0.00037153,-0.00013373,-0.00026625,-0.00009486,- 0.00002942,0.00017028,0.00017986,-0.00009782,-0.00018233,-0.00012458,0 .00017285,-0.00003149,0.00007666,0.00002136,-0.00004531,-0.00000478,-0 .00003260,0.00003180,0.00001047,0.00001434,0.00000221,-0.00000249,-0.0 0001140,0.05833573,-0.23338274,0.10815940,-0.06399404,0.25421721,-0.00 017073,0.00016370,0.00018465,0.00008627,0.00036357,0.00044823,0.000173 32,-0.00023011,-0.00038208,0.00004010,-0.00003205,-0.00005885,0.005886 42,-0.01559069,0.01018755,-0.00012794,0.00026683,0.00072278,-0.0001740 3,-0.00006144,-0.00018049,0.00026185,0.00013026,0.00009446,-0.00003127 ,0.00026750,0.00006738,0.00004001,-0.00016082,-0.00004128,0.00005264,- 0.00003728,-0.00015715,0.00000662,-0.00010195,-0.00000231,0.00001264,0 .00000951,0.00003249,-0.00002736,-0.00001334,-0.00001531,0.00001264,0. 00001164,-0.00000988,-0.03496892,0.11072167,-0.11160047,0.03875718,-0. 11846648,0.11892327,0.00042491,-0.00021736,0.00013464,0.00029722,0.000 00586,-0.00006558,-0.00011597,-0.00015863,0.00002043,0.00048441,-0.000 20000,-0.00018614,0.00186185,0.00202359,-0.00354430,0.00011049,0.00054 754,-0.00029804,-0.00009990,-0.00010137,-0.00004178,0.00004803,-0.0000 1581,0.00020556,-0.00093818,-0.00048511,-0.00066334,0.00007908,0.00000 421,0.00013183,-0.00158005,-0.00056949,-0.00074631,-0.00005233,0.00001 960,-0.00005425,0.00001788,-0.00001409,0.00001117,0.00002558,0.0000180 8,0.00001653,0.00003431,-0.00000277,0.00000224,-0.13998915,-0.01612057 ,0.12835731,0.00532760,0.00027773,-0.00860059,0.14992532,0.00097591,0. 00007606,-0.00144787,-0.00122841,-0.00474917,-0.00230188,-0.00013311,0 .00016329,-0.00014901,-0.00009698,-0.00006964,0.00016243,0.01801053,0. 00283900,-0.02202200,0.00038120,0.00065173,0.00072276,-0.00002622,0.00 001017,0.00004717,0.00006906,-0.00002923,0.00006049,-0.00069113,0.0005 5202,-0.00027741,-0.00011146,-0.00035934,0.00013596,-0.00037809,-0.000 10912,-0.00016324,-0.00002140,-0.00018308,0.00010723,0.00007586,0.0000 0391,0.00005898,0.00000771,-0.00000408,-0.00002588,-0.00000229,0.00000 803,-0.00001171,-0.01696207,-0.05015398,0.02234415,-0.01721109,-0.0014 8682,0.02120338,0.01818339,0.05201093,0.00108407,-0.00001286,-0.000758 43,-0.00148419,-0.00398927,-0.00155059,-0.00022758,0.00005419,0.000389 58,0.00006920,0.00001691,0.00011202,0.01211556,0.00376001,-0.01639145, 0.00078499,0.00023014,-0.00021794,0.00003261,-0.00013123,0.00010081,-0 .00010884,-0.00004443,0.00019496,0.00055203,-0.00080085,-0.00006193,-0 .00014438,-0.00013329,-0.00003190,-0.00086582,0.00065891,0.00037081,-0 .00030349,0.00045222,0.00035484,0.00007365,-0.00003152,0.00004233,0.00 023460,0.00009797,0.00012536,-0.00003576,-0.00002342,-0.00003233,0.126 66015,0.01965704,-0.22431270,0.00838566,0.00027700,-0.01135004,-0.1399 2923,-0.02042579,0.24254977,0.00022531,-0.00005986,0.00016428,0.000909 51,0.00062504,0.00091954,-0.00001716,-0.00012031,0.00001374,0.00053642 ,0.00014142,-0.00019357,-0.00391693,0.00003941,-0.00057209,0.00099480, -0.00057035,0.00009934,0.00005526,0.00012188,0.00007286,-0.00017876,-0 .00000208,-0.00015306,0.00002662,0.00040345,-0.00009860,0.00001362,-0. 00001372,0.00002811,0.00020454,-0.00031714,-0.00017243,0.00008839,-0.0 0018733,-0.00004927,-0.00000866,0.00001499,-0.00001918,-0.00009302,-0. 00001919,-0.00005121,-0.00003165,0.00000823,0.00001839,-0.29264258,-0. 02166245,-0.07530441,-0.00629584,-0.00098803,-0.00103170,-0.01602499,- 0.00083422,-0.00624139,0.31558137,0.00006166,-0.00001781,0.00031569,-0 .00093104,0.00087345,0.00103051,0.00019654,-0.00000002,0.00002478,0.00 064569,0.00005517,-0.00028993,-0.02727941,-0.00326093,-0.00850652,0.00 105730,-0.00417569,-0.00233074,-0.00005986,0.00013240,-0.00024085,-0.0 0138488,-0.00002847,-0.00075635,0.00044267,-0.00006647,-0.00042523,0.0 0000699,0.00005733,0.00007489,-0.00006550,0.00008407,0.00018042,-0.000 08688,0.00001636,0.00011668,0.00000681,-0.00001034,-0.00002476,0.00003 173,0.00004915,0.00001497,-0.00005655,0.00000728,0.00001307,-0.0193543 3,-0.04902169,-0.00591238,0.02659534,0.00356243,0.00681738,-0.00328356 ,-0.00124405,-0.00105405,0.02339315,0.05139026,0.00026673,0.00012323,0 .00031498,-0.00131475,0.00069235,0.00052948,-0.00003818,-0.00000367,-0 .00012012,0.00073851,-0.00053339,-0.00038276,-0.02040641,-0.00053293,- 0.00772103,0.00101884,-0.00416099,-0.00199362,0.00029788,0.00009091,0. 00026990,-0.00138551,-0.00034741,-0.00029046,0.00076864,-0.00035504,-0 .00022947,-0.00009159,-0.00012197,0.00000971,-0.00013508,0.00052962,0. 00016534,-0.00019250,0.00021537,0.00022461,0.00004210,-0.00000519,0.00 001200,0.00013072,0.00006213,0.00006675,-0.00007443,-0.00000114,-0.000 00225,-0.07334697,-0.00687192,-0.07080635,-0.01443092,-0.00242717,-0.0 0497528,0.02523053,0.00179718,0.00933509,0.08234328,0.01086140,0.07517 604,0.00099243,0.00100901,-0.00032927,0.00419658,-0.01636235,0.0100197 5,-0.00191576,-0.00027868,0.00352113,0.00142952,-0.00041382,-0.0003702 7,-0.04838213,0.00163542,-0.02255419,-0.00982458,0.02955175,-0.0218405 2,-0.00637781,-0.00060076,-0.00256029,0.00214107,-0.00092254,0.0002763 4,0.00010410,-0.00019057,0.00030556,-0.00127490,0.00090423,-0.00039384 ,-0.00010646,0.00020525,-0.00015412,0.00020567,0.00055143,-0.00049353, -0.00009935,-0.00013540,-0.00001700,-0.00005275,-0.00010242,-0.0000353 2,0.00005622,-0.00009644,0.00011429,0.00112613,-0.00076876,0.00185505, 0.00013857,-0.00070459,-0.00038934,0.00020670,0.00006210,-0.00034257,0 .00035113,-0.00020123,0.00036100,0.06247291,0.00043633,-0.00056493,-0. 00100547,-0.00175566,-0.01554025,0.01792667,-0.00208655,0.00002956,0.0 0169648,0.00108596,0.00068684,-0.00129194,0.00479980,-0.05139636,0.024 63978,0.01154496,-0.00990264,0.01202234,0.00197735,-0.00002720,-0.0004 9865,-0.00029140,-0.00109145,-0.00099387,-0.00098607,0.00039589,-0.000 08605,0.00012125,-0.00000432,-0.00005723,-0.00003885,-0.00002256,0.000 21071,-0.00016592,-0.00012941,0.00018395,0.00001407,0.00009641,-0.0000 2100,0.00009161,0.00009203,0.00008320,-0.00000004,0.00003885,-0.000064 37,0.00761065,-0.04359737,0.01561710,-0.00086635,-0.00375431,-0.002735 18,-0.00006819,0.00154822,0.00168746,0.00040669,0.00148389,0.00109647, -0.00308380,0.48286707,-0.00139409,-0.00088107,0.00110084,-0.00390317, 0.03354765,-0.02804907,0.00505213,-0.00082649,-0.00486017,-0.00052427, -0.00038999,0.00185200,-0.02185956,0.00735051,-0.13023007,-0.01017211, 0.02126187,-0.01894252,-0.00464602,-0.00128073,-0.00099283,0.00109197, -0.00021275,0.00051869,0.00174961,-0.00006896,0.00032652,-0.00053588,- 0.00069738,0.00116118,-0.00006063,-0.00004028,0.00010184,-0.00000152,- 0.00044818,0.00013129,0.00034633,-0.00001125,0.00015609,0.00004469,0.0 0006367,0.00000405,-0.00003323,-0.00003864,0.00007897,0.00420545,-0.01 691588,0.01271282,-0.00035321,-0.00458482,-0.00251388,0.00034795,-0.00 010072,0.00108189,0.00014659,-0.00006267,0.00065084,0.05738080,0.12057 418,0.32430189,-0.00054731,-0.00086648,-0.00039847,0.00115289,-0.00126 573,0.00186254,0.00010718,-0.00019601,-0.00026444,0.00011095,0.0001418 9,-0.00009388,-0.00495242,0.00524245,0.00838629,-0.00074497,0.00146402 ,-0.00219640,0.00033081,0.00061488,0.00059166,-0.00073057,0.00229380,0 .00073107,0.00027776,0.00038096,0.00010912,-0.00027503,-0.00002726,-0. 00010547,-0.00013289,0.00005673,0.00010126,0.00009295,-0.00011220,-0.0 0003815,0.00001074,0.00002654,0.00000194,0.00009138,0.00003014,0.00004 493,-0.00003075,0.00001990,0.00003203,0.00044619,0.00157193,-0.0008992 3,0.00047765,0.00030847,0.00019220,-0.00004282,-0.00006929,-0.00030926 ,0.00022264,0.00026538,0.00021812,-0.00538728,-0.01874582,-0.02688184, 0.00952292,-0.00056012,-0.00055469,0.00043597,0.00030888,0.00285734,-0 .00177453,0.00055705,0.00054855,-0.00131948,-0.00091548,-0.00053378,0. 00028077,0.00097491,-0.06205821,-0.01553170,-0.00160672,0.00225968,-0. 00162548,-0.00119385,0.00057348,-0.00055648,0.00071730,-0.00028079,0.0 0034444,0.00013470,-0.00083619,0.00045732,0.00060507,0.00028734,-0.000 59676,-0.00013257,0.00028121,-0.00018490,0.00007349,0.00039205,-0.0002 8215,-0.00017673,-0.00003268,-0.00009045,-0.00001585,-0.00005223,0.000 02277,0.00007637,-0.00001858,0.00001493,0.00326935,-0.00693987,0.00906 747,-0.00070110,-0.00206971,-0.00252610,0.00015697,0.00052516,-0.00024 513,-0.00037958,0.00011369,-0.00010784,-0.01005781,-0.36120794,-0.1562 3809,0.00886570,0.42674616,-0.00018909,0.00203501,0.00086629,0.0007649 5,0.00285962,-0.00206068,-0.00001191,0.00095451,0.00054691,-0.00014439 ,0.00006021,0.00015454,0.00780726,0.00283873,0.02431339,-0.00224221,0. 00134016,-0.00015903,0.00000684,0.00089379,0.00055514,0.00012471,0.002 03271,0.00034287,0.00008777,0.00031083,-0.00025401,0.00031616,-0.00002 457,-0.00012410,-0.00015816,0.00007211,0.00008586,0.00001685,0.0001406 2,0.00001990,-0.00004000,-0.00004274,-0.00002715,-0.00000846,-0.000018 99,-0.00004764,-0.00005279,-0.00000622,0.00000779,-0.00058042,0.003997 64,-0.00063875,-0.00001158,0.00064625,0.00062620,-0.00032862,0.0002857 9,0.00004984,0.00008078,0.00015368,-0.00023342,-0.02435367,-0.18898456 ,-0.15859036,0.01891599,0.17045541,0.13456641\\0.00000555,0.00001278,0 .00001078,0.00001416,0.00001031,-0.00003447,-0.00000257,-0.00001462,0. 00002170,-0.00000878,-0.00000150,-0.00000480,0.00005703,-0.00013234,0. 00009707,-0.00002555,-0.00000600,-0.00002858,0.00000900,-0.00001250,0. 00002440,-0.00000578,0.00001042,0.00001156,0.00000148,-0.00000202,0.00 000381,-0.00000479,0.00001456,-0.00001987,0.00000112,-0.00001419,-0.00 000937,-0.00001034,0.00000283,0.00000347,0.00000295,-0.00001177,0.0000 1185,0.00000332,0.00001652,0.00000933,0.00000345,-0.00000078,-0.000011 03,-0.00000795,0.00003562,0.00000165,0.00000436,-0.00001821,0.00000910 ,0.00000707,0.00000289,-0.00000592,-0.00001505,-0.00000164,-0.00000162 ,-0.00002188,0.00021541,-0.00003165,-0.00000681,-0.00010574,-0.0000574 2\\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 4 days 16 hours 35 minutes 45.5 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 00:34:06 2018.