Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104477/Gau-51670.inp" -scrdir="/scratch/9104477/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51675. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r19.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.04251 1.75581 -0.5929 6 -1.06103 1.33127 -0.82297 1 -1.03085 1.07351 -1.88734 1 -0.28521 2.07571 -0.62924 6 -0.80369 0.09641 0.03481 6 0.49101 -0.65672 -0.32544 1 0.3753 -1.69305 0.01746 1 0.59236 -0.69006 -1.41759 6 1.7931 -0.12241 0.27659 1 1.71412 -0.13686 1.37467 6 2.99066 -0.9793 -0.14026 1 2.87436 -2.01283 0.20715 1 3.9198 -0.58797 0.29464 1 3.09951 -0.98671 -1.2309 6 -0.9627 0.37385 1.5273 1 -1.98082 0.71649 1.73323 1 -0.26578 1.15881 1.83789 1 -0.77056 -0.52539 2.12406 8 -1.83753 -0.94412 -0.33876 8 -3.08004 -0.54018 -0.16462 8 1.95583 1.23757 -0.15822 1 2.81008 1.56776 0.16156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0925 estimate D2E/DX2 ! ! R4 R(2,5) 1.5254 estimate D2E/DX2 ! ! R5 R(5,6) 1.5405 estimate D2E/DX2 ! ! R6 R(5,15) 1.5264 estimate D2E/DX2 ! ! R7 R(5,19) 1.5136 estimate D2E/DX2 ! ! R8 R(6,7) 1.0977 estimate D2E/DX2 ! ! R9 R(6,8) 1.0973 estimate D2E/DX2 ! ! R10 R(6,9) 1.5308 estimate D2E/DX2 ! ! R11 R(9,10) 1.101 estimate D2E/DX2 ! ! R12 R(9,11) 1.5304 estimate D2E/DX2 ! ! R13 R(9,21) 1.437 estimate D2E/DX2 ! ! R14 R(11,12) 1.0965 estimate D2E/DX2 ! ! R15 R(11,13) 1.098 estimate D2E/DX2 ! ! R16 R(11,14) 1.0961 estimate D2E/DX2 ! ! R17 R(15,16) 1.0938 estimate D2E/DX2 ! ! R18 R(15,17) 1.0947 estimate D2E/DX2 ! ! R19 R(15,18) 1.0962 estimate D2E/DX2 ! ! R20 R(19,20) 1.3181 estimate D2E/DX2 ! ! R21 R(21,22) 0.9701 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6862 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.5979 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3221 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2412 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.5616 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.3957 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.9565 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.6518 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.6073 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.8958 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.3831 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.1649 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4522 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.9788 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.8883 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9751 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.2373 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8717 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.0642 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.2877 estimate D2E/DX2 ! ! A21 A(6,9,21) 107.9175 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.6897 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.8022 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.0301 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.0044 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7774 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.6413 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.4691 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.6272 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.2095 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7554 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.9647 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.4037 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3338 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.52 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7946 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.614 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7904 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 173.8339 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -54.4276 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 63.4737 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 53.5809 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -174.6805 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -56.7793 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -65.5295 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 66.209 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -175.8897 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -156.646 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -41.0668 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 82.8435 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 72.2216 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -172.1992 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -48.2889 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -41.9421 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 73.6371 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -162.4526 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 59.95 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -59.132 estimate D2E/DX2 ! ! D21 D(2,5,15,18) -179.8331 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -168.2813 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 72.6368 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -48.0644 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -58.2114 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -177.2934 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 62.0055 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.678 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.1002 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.7161 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 58.9474 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 178.8492 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -59.0948 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -61.6767 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.225 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -179.719 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -177.0877 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -57.1859 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 64.87 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -60.7724 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 179.9132 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 59.9079 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 59.351 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -59.9634 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -179.9686 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 178.9932 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 59.6788 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -60.3265 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -175.8203 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 65.9693 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -53.6056 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042515 1.755814 -0.592899 2 6 0 -1.061033 1.331268 -0.822967 3 1 0 -1.030845 1.073513 -1.887343 4 1 0 -0.285208 2.075706 -0.629241 5 6 0 -0.803691 0.096414 0.034810 6 6 0 0.491005 -0.656722 -0.325444 7 1 0 0.375299 -1.693051 0.017456 8 1 0 0.592360 -0.690057 -1.417593 9 6 0 1.793103 -0.122413 0.276586 10 1 0 1.714115 -0.136855 1.374670 11 6 0 2.990661 -0.979298 -0.140258 12 1 0 2.874355 -2.012826 0.207148 13 1 0 3.919797 -0.587972 0.294639 14 1 0 3.099513 -0.986707 -1.230903 15 6 0 -0.962702 0.373851 1.527297 16 1 0 -1.980817 0.716493 1.733230 17 1 0 -0.265780 1.158808 1.837885 18 1 0 -0.770556 -0.525394 2.124056 19 8 0 -1.837528 -0.944124 -0.338758 20 8 0 -3.080037 -0.540177 -0.164624 21 8 0 1.955833 1.237571 -0.158220 22 1 0 2.810077 1.567763 0.161563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093836 0.000000 3 H 1.778931 1.095557 0.000000 4 H 1.786555 1.092530 1.772903 0.000000 5 C 2.163865 1.525408 2.168177 2.151136 0.000000 6 C 3.508644 2.570692 2.783751 2.856740 1.540531 7 H 4.255940 3.451937 3.641343 3.880466 2.143013 8 H 3.688492 2.678254 2.442466 3.006837 2.162630 9 C 4.358406 3.386487 3.753333 3.157788 2.617189 10 H 4.643898 3.832289 4.431763 3.592823 2.861640 11 C 5.746180 4.713919 4.841369 4.505937 3.947773 12 H 6.246466 5.266059 5.400275 5.234356 4.243420 13 H 6.467629 5.453549 5.659544 5.062687 4.779878 14 H 5.862501 4.780122 4.662111 4.603988 4.243840 15 C 2.751554 2.539696 3.486250 2.829481 1.526359 16 H 2.548504 2.785336 3.760114 3.209956 2.157488 17 H 3.069514 2.782499 3.803935 2.632070 2.160812 18 H 3.768771 3.495213 4.326150 3.818629 2.180067 19 O 2.719609 2.452511 2.668279 3.407851 1.513635 20 O 2.555669 2.830565 3.125851 3.856136 2.372082 21 O 4.055158 3.090655 3.455000 2.438564 2.992402 22 H 4.914491 4.001340 4.381208 3.234836 3.903877 6 7 8 9 10 6 C 0.000000 7 H 1.097700 0.000000 8 H 1.097348 1.764222 0.000000 9 C 1.530812 2.131718 2.152730 0.000000 10 H 2.157927 2.460936 3.059591 1.101016 0.000000 11 C 2.527178 2.715591 2.732598 1.530410 2.152739 12 H 2.793390 2.526563 3.097903 2.178896 2.495703 13 H 3.485089 3.723103 3.743527 2.177131 2.497000 14 H 2.780838 3.078744 2.531535 2.173990 3.070926 15 C 2.570602 2.888243 3.496069 3.066760 2.729371 16 H 3.497680 3.781675 4.304336 4.131349 3.809106 17 H 2.923844 3.443551 3.840943 2.884126 2.411078 18 H 2.758411 2.667240 3.798412 3.185575 2.624144 19 O 2.346240 2.363130 2.670728 3.772975 4.025132 20 O 3.576561 3.647138 3.883155 4.910874 5.051335 21 O 2.400423 3.334291 2.675972 1.437043 2.072975 22 H 3.250170 4.072078 3.536913 1.975895 2.361881 11 12 13 14 15 11 C 0.000000 12 H 1.096539 0.000000 13 H 1.097982 1.769410 0.000000 14 H 1.096089 1.780901 1.777395 0.000000 15 C 4.498981 4.707656 5.126729 5.095133 0.000000 16 H 5.576850 5.775015 6.211958 6.123457 1.093787 17 H 4.369091 4.751738 4.790814 5.034470 1.094679 18 H 4.413604 4.378626 5.034888 5.142567 1.096213 19 O 4.832396 4.862302 5.803002 5.017181 2.446332 20 O 6.086608 6.145054 7.015047 6.286746 2.860271 21 O 2.446569 3.397390 2.719346 2.721409 3.479199 22 H 2.571230 3.581456 2.428247 2.923705 4.186229 16 17 18 19 20 16 H 0.000000 17 H 1.774246 0.000000 18 H 1.777571 1.781356 0.000000 19 O 2.659194 3.410350 2.716471 0.000000 20 O 2.527717 3.849238 3.251458 1.318076 0.000000 21 O 4.398445 2.987675 3.968630 4.379723 5.340451 22 H 5.113459 3.526783 4.588422 5.306612 6.264443 21 22 21 O 0.000000 22 H 0.970062 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.042515 1.755814 -0.592899 2 6 0 -1.061033 1.331268 -0.822967 3 1 0 -1.030845 1.073513 -1.887343 4 1 0 -0.285208 2.075706 -0.629241 5 6 0 -0.803691 0.096414 0.034810 6 6 0 0.491005 -0.656722 -0.325444 7 1 0 0.375299 -1.693051 0.017456 8 1 0 0.592360 -0.690057 -1.417593 9 6 0 1.793103 -0.122413 0.276586 10 1 0 1.714115 -0.136855 1.374670 11 6 0 2.990661 -0.979298 -0.140258 12 1 0 2.874355 -2.012826 0.207148 13 1 0 3.919797 -0.587972 0.294639 14 1 0 3.099513 -0.986707 -1.230903 15 6 0 -0.962702 0.373851 1.527297 16 1 0 -1.980817 0.716493 1.733230 17 1 0 -0.265780 1.158808 1.837885 18 1 0 -0.770556 -0.525394 2.124056 19 8 0 -1.837528 -0.944124 -0.338758 20 8 0 -3.080037 -0.540177 -0.164624 21 8 0 1.955833 1.237571 -0.158220 22 1 0 2.810077 1.567763 0.161563 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0269153 0.8943826 0.8315177 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.0206001136 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.0057448013 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048987354 A.U. after 19 cycles NFock= 19 Conv=0.47D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35833 -19.31354 -19.26621 -10.36315 -10.35642 Alpha occ. eigenvalues -- -10.29773 -10.29151 -10.28443 -10.27487 -1.27964 Alpha occ. eigenvalues -- -1.13456 -0.98286 -0.89324 -0.86211 -0.79908 Alpha occ. eigenvalues -- -0.79560 -0.70997 -0.65615 -0.61888 -0.59343 Alpha occ. eigenvalues -- -0.58455 -0.57859 -0.54254 -0.52865 -0.51586 Alpha occ. eigenvalues -- -0.50939 -0.48393 -0.47683 -0.46840 -0.46071 Alpha occ. eigenvalues -- -0.45703 -0.43635 -0.42909 -0.41317 -0.37442 Alpha occ. eigenvalues -- -0.35679 -0.35622 Alpha virt. eigenvalues -- 0.02321 0.03505 0.03750 0.04073 0.05233 Alpha virt. eigenvalues -- 0.05322 0.05657 0.05989 0.06467 0.07574 Alpha virt. eigenvalues -- 0.07809 0.08075 0.09265 0.10110 0.10477 Alpha virt. eigenvalues -- 0.10939 0.10952 0.11819 0.12428 0.12555 Alpha virt. eigenvalues -- 0.13320 0.13441 0.13845 0.14020 0.14357 Alpha virt. eigenvalues -- 0.14858 0.15130 0.15585 0.16029 0.16875 Alpha virt. eigenvalues -- 0.17160 0.17806 0.18297 0.18535 0.18949 Alpha virt. eigenvalues -- 0.19462 0.19884 0.20087 0.21293 0.21873 Alpha virt. eigenvalues -- 0.22238 0.22455 0.22874 0.23564 0.23640 Alpha virt. eigenvalues -- 0.24253 0.24760 0.24865 0.25638 0.26195 Alpha virt. eigenvalues -- 0.26928 0.27185 0.27633 0.27845 0.28408 Alpha virt. eigenvalues -- 0.29589 0.29775 0.29971 0.30591 0.31043 Alpha virt. eigenvalues -- 0.31258 0.31812 0.32605 0.33455 0.34190 Alpha virt. eigenvalues -- 0.34338 0.34707 0.35178 0.35728 0.35810 Alpha virt. eigenvalues -- 0.36119 0.36670 0.36988 0.37284 0.38021 Alpha virt. eigenvalues -- 0.38094 0.38442 0.38857 0.39484 0.39995 Alpha virt. eigenvalues -- 0.40127 0.40625 0.40793 0.41316 0.41944 Alpha virt. eigenvalues -- 0.42687 0.42973 0.43170 0.43596 0.43674 Alpha virt. eigenvalues -- 0.44176 0.44665 0.45748 0.45984 0.46560 Alpha virt. eigenvalues -- 0.46821 0.46879 0.47327 0.47635 0.48374 Alpha virt. eigenvalues -- 0.48438 0.49302 0.50161 0.50364 0.51102 Alpha virt. eigenvalues -- 0.51720 0.52138 0.52577 0.53036 0.53337 Alpha virt. eigenvalues -- 0.53809 0.54345 0.54639 0.55588 0.56292 Alpha virt. eigenvalues -- 0.56619 0.57176 0.57831 0.58432 0.59019 Alpha virt. eigenvalues -- 0.59435 0.59811 0.60867 0.61730 0.62083 Alpha virt. eigenvalues -- 0.62908 0.63282 0.63883 0.64208 0.64765 Alpha virt. eigenvalues -- 0.65113 0.65967 0.66476 0.67609 0.68581 Alpha virt. eigenvalues -- 0.69505 0.69810 0.70351 0.70926 0.71411 Alpha virt. eigenvalues -- 0.72102 0.72670 0.73368 0.73792 0.74363 Alpha virt. eigenvalues -- 0.75054 0.75758 0.76189 0.76511 0.77134 Alpha virt. eigenvalues -- 0.77897 0.79183 0.79335 0.79920 0.80620 Alpha virt. eigenvalues -- 0.80878 0.81855 0.82200 0.82951 0.83511 Alpha virt. eigenvalues -- 0.84680 0.85579 0.85909 0.86911 0.87111 Alpha virt. eigenvalues -- 0.87483 0.87779 0.88037 0.89096 0.89523 Alpha virt. eigenvalues -- 0.89862 0.90452 0.91264 0.91777 0.92251 Alpha virt. eigenvalues -- 0.92691 0.93206 0.93520 0.94272 0.94686 Alpha virt. eigenvalues -- 0.94812 0.96001 0.96319 0.96939 0.97123 Alpha virt. eigenvalues -- 0.98719 0.99345 0.99560 1.00270 1.00653 Alpha virt. eigenvalues -- 1.01592 1.01743 1.02826 1.03271 1.04015 Alpha virt. eigenvalues -- 1.04252 1.04711 1.06105 1.06359 1.07144 Alpha virt. eigenvalues -- 1.08057 1.08373 1.09112 1.09509 1.10036 Alpha virt. eigenvalues -- 1.10428 1.11329 1.11892 1.13141 1.13892 Alpha virt. eigenvalues -- 1.14116 1.15053 1.15366 1.16046 1.16862 Alpha virt. eigenvalues -- 1.17242 1.17570 1.18516 1.19247 1.20006 Alpha virt. eigenvalues -- 1.20313 1.20659 1.21887 1.22943 1.23024 Alpha virt. eigenvalues -- 1.23315 1.24818 1.25232 1.26404 1.26892 Alpha virt. eigenvalues -- 1.27836 1.28427 1.29120 1.30235 1.31529 Alpha virt. eigenvalues -- 1.32479 1.33449 1.33975 1.34908 1.35457 Alpha virt. eigenvalues -- 1.35526 1.36565 1.36912 1.38377 1.38817 Alpha virt. eigenvalues -- 1.39700 1.40255 1.41482 1.42099 1.42464 Alpha virt. eigenvalues -- 1.42699 1.43134 1.44172 1.44729 1.45481 Alpha virt. eigenvalues -- 1.46304 1.47499 1.48955 1.49635 1.50269 Alpha virt. eigenvalues -- 1.51193 1.51463 1.52040 1.52841 1.54137 Alpha virt. eigenvalues -- 1.54806 1.55462 1.56168 1.56448 1.56847 Alpha virt. eigenvalues -- 1.57649 1.58000 1.58228 1.59239 1.59732 Alpha virt. eigenvalues -- 1.59844 1.61047 1.62053 1.62224 1.63051 Alpha virt. eigenvalues -- 1.64150 1.64414 1.64625 1.65133 1.66286 Alpha virt. eigenvalues -- 1.66844 1.67665 1.68040 1.68198 1.69315 Alpha virt. eigenvalues -- 1.69529 1.70806 1.71277 1.72328 1.73267 Alpha virt. eigenvalues -- 1.73655 1.74474 1.75585 1.76179 1.77031 Alpha virt. eigenvalues -- 1.77785 1.78031 1.79317 1.79497 1.79756 Alpha virt. eigenvalues -- 1.80262 1.81714 1.82308 1.83840 1.84067 Alpha virt. eigenvalues -- 1.84965 1.85043 1.85939 1.86769 1.87505 Alpha virt. eigenvalues -- 1.88473 1.89838 1.90827 1.91207 1.92077 Alpha virt. eigenvalues -- 1.92806 1.94460 1.94587 1.96020 1.97064 Alpha virt. eigenvalues -- 1.97866 1.99468 2.00125 2.01134 2.02300 Alpha virt. eigenvalues -- 2.02725 2.03218 2.04540 2.05261 2.06193 Alpha virt. eigenvalues -- 2.07183 2.07830 2.08687 2.09281 2.09648 Alpha virt. eigenvalues -- 2.10295 2.11376 2.11819 2.13969 2.14810 Alpha virt. eigenvalues -- 2.15149 2.16045 2.16934 2.18305 2.19205 Alpha virt. eigenvalues -- 2.20131 2.20991 2.21215 2.22910 2.23220 Alpha virt. eigenvalues -- 2.24657 2.25535 2.26527 2.27634 2.28758 Alpha virt. eigenvalues -- 2.29376 2.30708 2.31619 2.32783 2.34741 Alpha virt. eigenvalues -- 2.35739 2.36536 2.37709 2.38999 2.40425 Alpha virt. eigenvalues -- 2.41491 2.43078 2.45016 2.47259 2.47444 Alpha virt. eigenvalues -- 2.49152 2.51232 2.51461 2.53460 2.55525 Alpha virt. eigenvalues -- 2.56084 2.57535 2.58177 2.58553 2.62204 Alpha virt. eigenvalues -- 2.63227 2.65203 2.65404 2.69354 2.70539 Alpha virt. eigenvalues -- 2.71146 2.72334 2.74146 2.76461 2.77254 Alpha virt. eigenvalues -- 2.78913 2.82846 2.84287 2.87109 2.88999 Alpha virt. eigenvalues -- 2.91849 2.93251 2.94260 2.97408 2.99409 Alpha virt. eigenvalues -- 3.00928 3.03722 3.04641 3.05344 3.08574 Alpha virt. eigenvalues -- 3.11487 3.12343 3.15917 3.18469 3.20755 Alpha virt. eigenvalues -- 3.23265 3.24569 3.27313 3.28286 3.28972 Alpha virt. eigenvalues -- 3.29503 3.31508 3.32516 3.32688 3.34779 Alpha virt. eigenvalues -- 3.36504 3.39165 3.41093 3.42387 3.43450 Alpha virt. eigenvalues -- 3.43943 3.45046 3.46013 3.46445 3.48523 Alpha virt. eigenvalues -- 3.49586 3.50649 3.51448 3.53291 3.54097 Alpha virt. eigenvalues -- 3.55586 3.56060 3.57288 3.57451 3.58085 Alpha virt. eigenvalues -- 3.58882 3.59619 3.61469 3.62918 3.64158 Alpha virt. eigenvalues -- 3.65856 3.66495 3.66863 3.68331 3.69413 Alpha virt. eigenvalues -- 3.70034 3.71659 3.73079 3.73727 3.74545 Alpha virt. eigenvalues -- 3.75141 3.76119 3.76392 3.78546 3.79276 Alpha virt. eigenvalues -- 3.80216 3.82012 3.83471 3.84982 3.85244 Alpha virt. eigenvalues -- 3.86081 3.87355 3.89043 3.89494 3.90798 Alpha virt. eigenvalues -- 3.91903 3.92880 3.93897 3.95760 3.96854 Alpha virt. eigenvalues -- 3.98230 3.98724 3.99463 4.01277 4.02139 Alpha virt. eigenvalues -- 4.03700 4.04697 4.05396 4.06807 4.07134 Alpha virt. eigenvalues -- 4.07583 4.08939 4.09077 4.10921 4.11487 Alpha virt. eigenvalues -- 4.12868 4.15024 4.16125 4.17771 4.18957 Alpha virt. eigenvalues -- 4.19497 4.21829 4.22849 4.24619 4.25302 Alpha virt. eigenvalues -- 4.26330 4.27656 4.29596 4.29837 4.30993 Alpha virt. eigenvalues -- 4.35448 4.36185 4.37982 4.39164 4.40338 Alpha virt. eigenvalues -- 4.42275 4.44025 4.45634 4.47379 4.47711 Alpha virt. eigenvalues -- 4.49398 4.51258 4.51882 4.53014 4.54460 Alpha virt. eigenvalues -- 4.55071 4.56275 4.56731 4.58972 4.60376 Alpha virt. eigenvalues -- 4.60720 4.62117 4.63589 4.65078 4.66254 Alpha virt. eigenvalues -- 4.67807 4.68363 4.68943 4.70087 4.71284 Alpha virt. eigenvalues -- 4.72078 4.75659 4.76330 4.77320 4.79344 Alpha virt. eigenvalues -- 4.80673 4.81869 4.84485 4.85889 4.86790 Alpha virt. eigenvalues -- 4.89152 4.90943 4.91623 4.91889 4.92542 Alpha virt. eigenvalues -- 4.94071 4.95674 4.97993 4.99991 5.02035 Alpha virt. eigenvalues -- 5.02922 5.04234 5.05820 5.06023 5.08234 Alpha virt. eigenvalues -- 5.10105 5.10810 5.12092 5.13044 5.14952 Alpha virt. eigenvalues -- 5.15973 5.18258 5.18646 5.19320 5.21580 Alpha virt. eigenvalues -- 5.22158 5.23630 5.24728 5.25895 5.27150 Alpha virt. eigenvalues -- 5.28875 5.29951 5.32413 5.33419 5.34247 Alpha virt. eigenvalues -- 5.36733 5.37787 5.39946 5.42789 5.44644 Alpha virt. eigenvalues -- 5.45863 5.47787 5.50063 5.52072 5.52808 Alpha virt. eigenvalues -- 5.54197 5.56305 5.57628 5.58582 5.60476 Alpha virt. eigenvalues -- 5.63014 5.66814 5.69899 5.75873 5.78763 Alpha virt. eigenvalues -- 5.82126 5.82838 5.84875 5.88160 5.89116 Alpha virt. eigenvalues -- 5.90917 5.92424 5.93206 5.94684 5.96843 Alpha virt. eigenvalues -- 5.99606 6.01997 6.03490 6.05488 6.07337 Alpha virt. eigenvalues -- 6.08853 6.13841 6.25663 6.28556 6.30033 Alpha virt. eigenvalues -- 6.33996 6.39696 6.43826 6.44724 6.49542 Alpha virt. eigenvalues -- 6.51639 6.53005 6.58278 6.61416 6.62664 Alpha virt. eigenvalues -- 6.63888 6.64492 6.65863 6.66830 6.67778 Alpha virt. eigenvalues -- 6.70769 6.74509 6.76572 6.78922 6.80936 Alpha virt. eigenvalues -- 6.84568 6.90507 6.96705 6.97864 7.04723 Alpha virt. eigenvalues -- 7.05603 7.14880 7.16792 7.18317 7.20394 Alpha virt. eigenvalues -- 7.24318 7.32447 7.34898 7.39647 7.45473 Alpha virt. eigenvalues -- 7.50085 7.63871 7.83835 7.90039 7.97592 Alpha virt. eigenvalues -- 8.25170 8.38524 13.55895 15.23591 15.95706 Alpha virt. eigenvalues -- 17.32263 17.55126 17.72574 17.81978 18.51735 Alpha virt. eigenvalues -- 19.69463 Beta occ. eigenvalues -- -19.34935 -19.29666 -19.26621 -10.36348 -10.35644 Beta occ. eigenvalues -- -10.29773 -10.29151 -10.28424 -10.27471 -1.25050 Beta occ. eigenvalues -- -1.13456 -0.96176 -0.88324 -0.85046 -0.79814 Beta occ. eigenvalues -- -0.79478 -0.70680 -0.64981 -0.61870 -0.58947 Beta occ. eigenvalues -- -0.56963 -0.55161 -0.53316 -0.52039 -0.50988 Beta occ. eigenvalues -- -0.49670 -0.47636 -0.47367 -0.46435 -0.45657 Beta occ. eigenvalues -- -0.45366 -0.43110 -0.41856 -0.41184 -0.37438 Beta occ. eigenvalues -- -0.33741 Beta virt. eigenvalues -- -0.02322 0.02323 0.03513 0.03755 0.04092 Beta virt. eigenvalues -- 0.05255 0.05359 0.05659 0.06002 0.06458 Beta virt. eigenvalues -- 0.07622 0.07826 0.08114 0.09285 0.10114 Beta virt. eigenvalues -- 0.10506 0.10945 0.10975 0.11833 0.12447 Beta virt. eigenvalues -- 0.12647 0.13439 0.13462 0.13995 0.14027 Beta virt. eigenvalues -- 0.14386 0.14889 0.15172 0.15615 0.16102 Beta virt. eigenvalues -- 0.16953 0.17230 0.17902 0.18304 0.18601 Beta virt. eigenvalues -- 0.19093 0.19509 0.19952 0.20296 0.21303 Beta virt. eigenvalues -- 0.21878 0.22452 0.22510 0.22949 0.23612 Beta virt. eigenvalues -- 0.24228 0.24313 0.24783 0.24977 0.25770 Beta virt. eigenvalues -- 0.26204 0.26989 0.27475 0.27710 0.27962 Beta virt. eigenvalues -- 0.28488 0.29709 0.29829 0.30075 0.30700 Beta virt. eigenvalues -- 0.31072 0.31362 0.31950 0.32641 0.33506 Beta virt. eigenvalues -- 0.34231 0.34370 0.34745 0.35211 0.35763 Beta virt. eigenvalues -- 0.35813 0.36185 0.36691 0.37003 0.37310 Beta virt. eigenvalues -- 0.38034 0.38122 0.38453 0.38868 0.39498 Beta virt. eigenvalues -- 0.40027 0.40138 0.40674 0.40815 0.41344 Beta virt. eigenvalues -- 0.41989 0.42711 0.42983 0.43176 0.43651 Beta virt. eigenvalues -- 0.43680 0.44190 0.44694 0.45793 0.45996 Beta virt. eigenvalues -- 0.46586 0.46848 0.46927 0.47329 0.47663 Beta virt. eigenvalues -- 0.48376 0.48476 0.49340 0.50185 0.50388 Beta virt. eigenvalues -- 0.51107 0.51733 0.52155 0.52588 0.53056 Beta virt. eigenvalues -- 0.53380 0.53849 0.54356 0.54661 0.55622 Beta virt. eigenvalues -- 0.56318 0.56638 0.57197 0.57837 0.58501 Beta virt. eigenvalues -- 0.59045 0.59451 0.59833 0.60923 0.61784 Beta virt. eigenvalues -- 0.62092 0.62935 0.63289 0.63918 0.64250 Beta virt. eigenvalues -- 0.64781 0.65126 0.66007 0.66489 0.67675 Beta virt. eigenvalues -- 0.68734 0.69556 0.69891 0.70407 0.71205 Beta virt. eigenvalues -- 0.71532 0.72147 0.72713 0.73379 0.73876 Beta virt. eigenvalues -- 0.74396 0.75107 0.75774 0.76244 0.76542 Beta virt. eigenvalues -- 0.77199 0.78024 0.79244 0.79612 0.80054 Beta virt. eigenvalues -- 0.80816 0.80945 0.82014 0.82203 0.83043 Beta virt. eigenvalues -- 0.83534 0.84699 0.85693 0.86004 0.87002 Beta virt. eigenvalues -- 0.87212 0.87519 0.87838 0.88039 0.89208 Beta virt. eigenvalues -- 0.89591 0.89883 0.90493 0.91387 0.91904 Beta virt. eigenvalues -- 0.92303 0.92756 0.93257 0.93579 0.94317 Beta virt. eigenvalues -- 0.94745 0.94894 0.96031 0.96358 0.96961 Beta virt. eigenvalues -- 0.97196 0.98820 0.99380 0.99588 1.00307 Beta virt. eigenvalues -- 1.00738 1.01701 1.01854 1.02893 1.03354 Beta virt. eigenvalues -- 1.04122 1.04344 1.04765 1.06140 1.06411 Beta virt. eigenvalues -- 1.07242 1.08059 1.08411 1.09205 1.09593 Beta virt. eigenvalues -- 1.10054 1.10502 1.11344 1.11951 1.13244 Beta virt. eigenvalues -- 1.13975 1.14162 1.15118 1.15459 1.16065 Beta virt. eigenvalues -- 1.16886 1.17257 1.17602 1.18545 1.19293 Beta virt. eigenvalues -- 1.20029 1.20417 1.20723 1.21952 1.22968 Beta virt. eigenvalues -- 1.23056 1.23328 1.24841 1.25251 1.26424 Beta virt. eigenvalues -- 1.26911 1.27897 1.28471 1.29173 1.30283 Beta virt. eigenvalues -- 1.31560 1.32568 1.33543 1.34040 1.34922 Beta virt. eigenvalues -- 1.35494 1.35568 1.36575 1.36936 1.38381 Beta virt. eigenvalues -- 1.38861 1.39739 1.40294 1.41543 1.42187 Beta virt. eigenvalues -- 1.42621 1.43045 1.43248 1.44193 1.44823 Beta virt. eigenvalues -- 1.45519 1.46390 1.47652 1.49008 1.49669 Beta virt. eigenvalues -- 1.50317 1.51321 1.51494 1.52068 1.52974 Beta virt. eigenvalues -- 1.54204 1.54849 1.55517 1.56355 1.56505 Beta virt. eigenvalues -- 1.56902 1.57771 1.58107 1.58325 1.59260 Beta virt. eigenvalues -- 1.59815 1.59928 1.61076 1.62143 1.62273 Beta virt. eigenvalues -- 1.63111 1.64211 1.64507 1.64693 1.65247 Beta virt. eigenvalues -- 1.66397 1.66884 1.67697 1.68163 1.68222 Beta virt. eigenvalues -- 1.69459 1.69630 1.70858 1.71350 1.72366 Beta virt. eigenvalues -- 1.73393 1.73744 1.74601 1.75696 1.76231 Beta virt. eigenvalues -- 1.77105 1.77863 1.78081 1.79381 1.79554 Beta virt. eigenvalues -- 1.79844 1.80359 1.81790 1.82436 1.83891 Beta virt. eigenvalues -- 1.84166 1.84986 1.85139 1.86042 1.86796 Beta virt. eigenvalues -- 1.87575 1.88594 1.89992 1.90880 1.91278 Beta virt. eigenvalues -- 1.92175 1.92961 1.94536 1.94692 1.96195 Beta virt. eigenvalues -- 1.97140 1.97947 1.99560 2.00356 2.01208 Beta virt. eigenvalues -- 2.02476 2.02861 2.03433 2.04700 2.05399 Beta virt. eigenvalues -- 2.06424 2.07261 2.08069 2.08749 2.09435 Beta virt. eigenvalues -- 2.09804 2.10646 2.11767 2.11916 2.14370 Beta virt. eigenvalues -- 2.15064 2.15263 2.16340 2.17269 2.18574 Beta virt. eigenvalues -- 2.19993 2.20477 2.21200 2.21733 2.23377 Beta virt. eigenvalues -- 2.23656 2.24872 2.26109 2.26897 2.27900 Beta virt. eigenvalues -- 2.29163 2.29558 2.31061 2.32031 2.32849 Beta virt. eigenvalues -- 2.34849 2.35923 2.36662 2.37930 2.39487 Beta virt. eigenvalues -- 2.40622 2.41698 2.43358 2.45142 2.47356 Beta virt. eigenvalues -- 2.47614 2.49288 2.51430 2.51884 2.53757 Beta virt. eigenvalues -- 2.55878 2.56292 2.57669 2.58339 2.58706 Beta virt. eigenvalues -- 2.62412 2.63642 2.65617 2.65780 2.69786 Beta virt. eigenvalues -- 2.71048 2.71400 2.72432 2.74265 2.76767 Beta virt. eigenvalues -- 2.77448 2.79147 2.83175 2.84328 2.87195 Beta virt. eigenvalues -- 2.89106 2.92179 2.93483 2.94386 2.97662 Beta virt. eigenvalues -- 2.99685 3.01048 3.03839 3.04872 3.05521 Beta virt. eigenvalues -- 3.08800 3.11802 3.12556 3.16061 3.18664 Beta virt. eigenvalues -- 3.21007 3.23823 3.24683 3.27463 3.28383 Beta virt. eigenvalues -- 3.29300 3.29845 3.31798 3.32726 3.33192 Beta virt. eigenvalues -- 3.34929 3.36589 3.39296 3.41216 3.42637 Beta virt. eigenvalues -- 3.43485 3.43981 3.45210 3.46050 3.46698 Beta virt. eigenvalues -- 3.48553 3.49757 3.50744 3.51503 3.53381 Beta virt. eigenvalues -- 3.54209 3.55651 3.56087 3.57342 3.57491 Beta virt. eigenvalues -- 3.58122 3.58938 3.59747 3.61490 3.62955 Beta virt. eigenvalues -- 3.64208 3.65897 3.66523 3.66931 3.68380 Beta virt. eigenvalues -- 3.69430 3.70070 3.71699 3.73143 3.73751 Beta virt. eigenvalues -- 3.74598 3.75187 3.76217 3.76459 3.78563 Beta virt. eigenvalues -- 3.79345 3.80265 3.82041 3.83533 3.85038 Beta virt. eigenvalues -- 3.85293 3.86143 3.87407 3.89078 3.89545 Beta virt. eigenvalues -- 3.90854 3.91961 3.92908 3.93993 3.95804 Beta virt. eigenvalues -- 3.96912 3.98350 3.98759 3.99494 4.01318 Beta virt. eigenvalues -- 4.02201 4.03762 4.04759 4.05452 4.06875 Beta virt. eigenvalues -- 4.07219 4.07627 4.09038 4.09140 4.10962 Beta virt. eigenvalues -- 4.11552 4.12887 4.15174 4.16215 4.17882 Beta virt. eigenvalues -- 4.19054 4.19645 4.21905 4.22909 4.24717 Beta virt. eigenvalues -- 4.25358 4.26358 4.27685 4.29646 4.29903 Beta virt. eigenvalues -- 4.31107 4.35477 4.36400 4.38068 4.39217 Beta virt. eigenvalues -- 4.40793 4.42742 4.44458 4.45716 4.47474 Beta virt. eigenvalues -- 4.47758 4.49489 4.51338 4.51970 4.53189 Beta virt. eigenvalues -- 4.54921 4.55407 4.56558 4.56794 4.58999 Beta virt. eigenvalues -- 4.60468 4.60777 4.62303 4.63988 4.65487 Beta virt. eigenvalues -- 4.66745 4.67888 4.68685 4.69492 4.70550 Beta virt. eigenvalues -- 4.71673 4.72167 4.76046 4.76537 4.77874 Beta virt. eigenvalues -- 4.79627 4.80987 4.81924 4.84736 4.86249 Beta virt. eigenvalues -- 4.86958 4.89450 4.90983 4.91702 4.91993 Beta virt. eigenvalues -- 4.92659 4.94181 4.96065 4.98128 5.00043 Beta virt. eigenvalues -- 5.02118 5.03079 5.04306 5.05872 5.06106 Beta virt. eigenvalues -- 5.08317 5.10211 5.10866 5.12116 5.13071 Beta virt. eigenvalues -- 5.15028 5.16076 5.18320 5.18689 5.19350 Beta virt. eigenvalues -- 5.21660 5.22219 5.23655 5.24774 5.25955 Beta virt. eigenvalues -- 5.27268 5.28931 5.29994 5.32504 5.33467 Beta virt. eigenvalues -- 5.34269 5.36773 5.37807 5.39959 5.42818 Beta virt. eigenvalues -- 5.44679 5.45890 5.47846 5.50131 5.52118 Beta virt. eigenvalues -- 5.52849 5.54285 5.56358 5.57650 5.58615 Beta virt. eigenvalues -- 5.60536 5.63157 5.66856 5.70171 5.76457 Beta virt. eigenvalues -- 5.78804 5.82426 5.82944 5.85049 5.88275 Beta virt. eigenvalues -- 5.89197 5.91177 5.92459 5.93433 5.94754 Beta virt. eigenvalues -- 5.97183 5.99800 6.02619 6.03937 6.06618 Beta virt. eigenvalues -- 6.07736 6.09560 6.14584 6.28063 6.30795 Beta virt. eigenvalues -- 6.33605 6.35905 6.40327 6.44058 6.45059 Beta virt. eigenvalues -- 6.50733 6.52601 6.55056 6.58430 6.62674 Beta virt. eigenvalues -- 6.63084 6.64692 6.65502 6.66822 6.68047 Beta virt. eigenvalues -- 6.68588 6.71237 6.74955 6.77441 6.79162 Beta virt. eigenvalues -- 6.86466 6.89345 6.92066 6.97909 7.01429 Beta virt. eigenvalues -- 7.04789 7.07703 7.15234 7.19087 7.20081 Beta virt. eigenvalues -- 7.21896 7.25303 7.33351 7.36902 7.41258 Beta virt. eigenvalues -- 7.45496 7.53102 7.64005 7.84985 7.90052 Beta virt. eigenvalues -- 7.98810 8.25198 8.39509 13.58730 15.24988 Beta virt. eigenvalues -- 15.95708 17.32271 17.55134 17.72605 17.81971 Beta virt. eigenvalues -- 18.51742 19.69488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368969 0.473927 0.009934 -0.003285 -0.096371 0.005484 2 C 0.473927 6.949735 0.546783 0.290464 -0.543444 -0.194927 3 H 0.009934 0.546783 0.402950 -0.015647 -0.119079 -0.055081 4 H -0.003285 0.290464 -0.015647 0.339599 0.043512 -0.006288 5 C -0.096371 -0.543444 -0.119079 0.043512 7.481160 -0.532511 6 C 0.005484 -0.194927 -0.055081 -0.006288 -0.532511 6.656203 7 H 0.001891 0.033473 0.003696 0.001495 -0.079302 0.480085 8 H -0.007094 -0.135264 -0.039047 0.004966 -0.105652 0.367821 9 C 0.001273 0.019634 0.008065 -0.009102 -0.024954 -0.151434 10 H -0.001717 -0.012649 0.000167 -0.000637 0.025964 -0.098779 11 C 0.001497 0.002756 -0.001420 0.000596 -0.020856 0.059182 12 H 0.000064 0.002697 0.000250 0.000232 -0.003900 -0.011109 13 H 0.000068 -0.000802 -0.000077 -0.000019 0.005056 -0.003736 14 H 0.000159 0.001183 0.000024 -0.000274 -0.000191 -0.013132 15 C -0.036808 -0.113389 -0.008996 -0.006061 -0.771448 -0.027916 16 H -0.017032 -0.079322 -0.006416 -0.000155 -0.170044 0.018558 17 H -0.000466 -0.008875 -0.001224 0.001002 0.071305 0.005703 18 H 0.001542 0.017548 0.001214 -0.000981 -0.103783 -0.037865 19 O 0.003021 0.109974 0.028693 0.000211 -0.494461 -0.005404 20 O 0.014965 0.059231 0.008275 0.000136 -0.234192 -0.017471 21 O -0.002098 -0.015677 -0.006120 0.006974 -0.041641 0.019599 22 H -0.000072 0.002670 0.000636 -0.003764 0.006537 -0.029366 7 8 9 10 11 12 1 H 0.001891 -0.007094 0.001273 -0.001717 0.001497 0.000064 2 C 0.033473 -0.135264 0.019634 -0.012649 0.002756 0.002697 3 H 0.003696 -0.039047 0.008065 0.000167 -0.001420 0.000250 4 H 0.001495 0.004966 -0.009102 -0.000637 0.000596 0.000232 5 C -0.079302 -0.105652 -0.024954 0.025964 -0.020856 -0.003900 6 C 0.480085 0.367821 -0.151434 -0.098779 0.059182 -0.011109 7 H 0.506364 -0.083142 -0.042395 -0.025130 0.015907 0.001553 8 H -0.083142 0.658174 0.001908 0.021956 -0.043086 -0.013026 9 C -0.042395 0.001908 5.483615 0.525370 -0.328906 -0.014697 10 H -0.025130 0.021956 0.525370 0.521126 -0.117689 -0.009509 11 C 0.015907 -0.043086 -0.328906 -0.117689 6.347440 0.429531 12 H 0.001553 -0.013026 -0.014697 -0.009509 0.429531 0.335757 13 H 0.003526 -0.003351 -0.035207 -0.005030 0.423634 0.008662 14 H -0.005341 -0.006718 -0.043796 -0.011452 0.411364 0.012305 15 C -0.072059 0.064410 -0.003666 0.014308 -0.006812 0.001841 16 H -0.005778 0.008171 0.002651 0.011880 -0.002492 -0.000266 17 H 0.006185 0.002708 -0.014931 -0.018088 0.001080 0.000109 18 H -0.021401 0.004784 0.002440 0.003066 0.002667 0.000913 19 O 0.015196 -0.003238 -0.001044 0.002696 -0.001741 0.000461 20 O -0.003342 -0.000883 -0.000444 -0.000510 -0.000159 -0.000083 21 O 0.010049 -0.013958 -0.077397 -0.038160 0.045931 0.002179 22 H -0.002835 0.001132 0.042482 0.012285 -0.002434 -0.001128 13 14 15 16 17 18 1 H 0.000068 0.000159 -0.036808 -0.017032 -0.000466 0.001542 2 C -0.000802 0.001183 -0.113389 -0.079322 -0.008875 0.017548 3 H -0.000077 0.000024 -0.008996 -0.006416 -0.001224 0.001214 4 H -0.000019 -0.000274 -0.006061 -0.000155 0.001002 -0.000981 5 C 0.005056 -0.000191 -0.771448 -0.170044 0.071305 -0.103783 6 C -0.003736 -0.013132 -0.027916 0.018558 0.005703 -0.037865 7 H 0.003526 -0.005341 -0.072059 -0.005778 0.006185 -0.021401 8 H -0.003351 -0.006718 0.064410 0.008171 0.002708 0.004784 9 C -0.035207 -0.043796 -0.003666 0.002651 -0.014931 0.002440 10 H -0.005030 -0.011452 0.014308 0.011880 -0.018088 0.003066 11 C 0.423634 0.411364 -0.006812 -0.002492 0.001080 0.002667 12 H 0.008662 0.012305 0.001841 -0.000266 0.000109 0.000913 13 H 0.344987 -0.012483 -0.002024 -0.000149 -0.000098 -0.000399 14 H -0.012483 0.388680 0.001884 -0.000269 -0.000098 0.000961 15 C -0.002024 0.001884 6.807787 0.571218 0.271135 0.443408 16 H -0.000149 -0.000269 0.571218 0.513292 -0.056050 -0.017507 17 H -0.000098 -0.000098 0.271135 -0.056050 0.433513 -0.015911 18 H -0.000399 0.000961 0.443408 -0.017507 -0.015911 0.403691 19 O 0.000015 -0.000123 0.119916 0.020761 -0.004430 0.023312 20 O -0.000002 -0.000056 0.081983 -0.013987 0.003087 0.009351 21 O -0.001270 0.012633 0.013845 0.000788 0.015873 -0.000604 22 H -0.000673 0.005337 -0.001286 0.000703 -0.002473 -0.000316 19 20 21 22 1 H 0.003021 0.014965 -0.002098 -0.000072 2 C 0.109974 0.059231 -0.015677 0.002670 3 H 0.028693 0.008275 -0.006120 0.000636 4 H 0.000211 0.000136 0.006974 -0.003764 5 C -0.494461 -0.234192 -0.041641 0.006537 6 C -0.005404 -0.017471 0.019599 -0.029366 7 H 0.015196 -0.003342 0.010049 -0.002835 8 H -0.003238 -0.000883 -0.013958 0.001132 9 C -0.001044 -0.000444 -0.077397 0.042482 10 H 0.002696 -0.000510 -0.038160 0.012285 11 C -0.001741 -0.000159 0.045931 -0.002434 12 H 0.000461 -0.000083 0.002179 -0.001128 13 H 0.000015 -0.000002 -0.001270 -0.000673 14 H -0.000123 -0.000056 0.012633 0.005337 15 C 0.119916 0.081983 0.013845 -0.001286 16 H 0.020761 -0.013987 0.000788 0.000703 17 H -0.004430 0.003087 0.015873 -0.002473 18 H 0.023312 0.009351 -0.000604 -0.000316 19 O 8.745506 -0.246877 0.001857 -0.000010 20 O -0.246877 8.771723 0.000406 0.000003 21 O 0.001857 0.000406 8.431959 0.196982 22 H -0.000010 0.000003 0.196982 0.720298 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003810 -0.007862 -0.001601 0.003309 0.003422 -0.001138 2 C -0.007862 -0.046499 -0.013671 0.015972 0.048786 -0.017242 3 H -0.001601 -0.013671 0.000022 0.001707 0.004818 0.002877 4 H 0.003309 0.015972 0.001707 -0.004899 -0.003325 -0.003532 5 C 0.003422 0.048786 0.004818 -0.003325 -0.110796 -0.024104 6 C -0.001138 -0.017242 0.002877 -0.003532 -0.024104 0.062052 7 H -0.000330 -0.004227 -0.000348 0.000425 -0.004594 -0.007354 8 H 0.001078 0.010048 0.003041 -0.003351 -0.017230 0.004609 9 C -0.000152 -0.002558 -0.000646 0.000320 -0.016227 -0.007502 10 H 0.000068 0.003552 0.000083 0.000807 -0.008405 -0.008208 11 C 0.000008 0.000180 -0.000272 0.000339 0.000657 0.002494 12 H -0.000015 -0.000079 -0.000042 0.000054 -0.000777 -0.002066 13 H -0.000006 -0.000023 -0.000014 0.000024 -0.000221 0.000058 14 H 0.000003 -0.000047 0.000011 -0.000015 0.000327 0.000007 15 C 0.004614 0.034228 0.005102 -0.006919 0.080251 -0.007068 16 H 0.001509 0.011281 0.000805 -0.000921 0.016168 -0.002214 17 H -0.000815 -0.010326 -0.000353 -0.000202 -0.009255 0.000918 18 H 0.000194 0.002365 0.000085 -0.000082 -0.000725 0.002252 19 O -0.002097 -0.029760 0.000313 -0.000337 0.024029 0.035625 20 O 0.000606 0.004283 -0.003689 0.001891 0.005599 -0.009938 21 O 0.000050 0.000022 0.000252 -0.000237 0.001012 0.000124 22 H -0.000002 -0.000415 0.000009 -0.000378 0.000122 0.000449 7 8 9 10 11 12 1 H -0.000330 0.001078 -0.000152 0.000068 0.000008 -0.000015 2 C -0.004227 0.010048 -0.002558 0.003552 0.000180 -0.000079 3 H -0.000348 0.003041 -0.000646 0.000083 -0.000272 -0.000042 4 H 0.000425 -0.003351 0.000320 0.000807 0.000339 0.000054 5 C -0.004594 -0.017230 -0.016227 -0.008405 0.000657 -0.000777 6 C -0.007354 0.004609 -0.007502 -0.008208 0.002494 -0.002066 7 H 0.005585 -0.004629 0.002101 0.004639 0.000246 0.001156 8 H -0.004629 0.018262 0.009404 -0.007024 -0.004314 -0.002686 9 C 0.002101 0.009404 0.005249 0.000570 -0.001660 0.000623 10 H 0.004639 -0.007024 0.000570 0.013719 0.003446 0.002337 11 C 0.000246 -0.004314 -0.001660 0.003446 -0.000365 0.000851 12 H 0.001156 -0.002686 0.000623 0.002337 0.000851 0.001143 13 H 0.000138 -0.000315 -0.000053 0.000619 -0.000419 0.000172 14 H -0.000721 0.000884 0.000808 -0.000273 -0.000314 -0.000531 15 C 0.005883 -0.009786 0.002270 -0.003280 -0.000028 0.000012 16 H 0.000765 -0.001174 0.000219 -0.000401 0.000138 0.000051 17 H -0.000974 0.002023 -0.001493 -0.000695 -0.000605 -0.000182 18 H 0.000136 -0.001398 0.001944 0.001310 0.000305 0.000105 19 O -0.000205 0.001123 0.003638 0.001106 0.000271 0.000175 20 O 0.000825 0.000717 -0.000220 -0.000086 -0.000087 -0.000014 21 O 0.000315 -0.001061 -0.000288 0.000345 0.000503 0.000165 22 H -0.000522 0.002178 0.000990 -0.003531 -0.001133 -0.000396 13 14 15 16 17 18 1 H -0.000006 0.000003 0.004614 0.001509 -0.000815 0.000194 2 C -0.000023 -0.000047 0.034228 0.011281 -0.010326 0.002365 3 H -0.000014 0.000011 0.005102 0.000805 -0.000353 0.000085 4 H 0.000024 -0.000015 -0.006919 -0.000921 -0.000202 -0.000082 5 C -0.000221 0.000327 0.080251 0.016168 -0.009255 -0.000725 6 C 0.000058 0.000007 -0.007068 -0.002214 0.000918 0.002252 7 H 0.000138 -0.000721 0.005883 0.000765 -0.000974 0.000136 8 H -0.000315 0.000884 -0.009786 -0.001174 0.002023 -0.001398 9 C -0.000053 0.000808 0.002270 0.000219 -0.001493 0.001944 10 H 0.000619 -0.000273 -0.003280 -0.000401 -0.000695 0.001310 11 C -0.000419 -0.000314 -0.000028 0.000138 -0.000605 0.000305 12 H 0.000172 -0.000531 0.000012 0.000051 -0.000182 0.000105 13 H 0.000227 -0.000180 0.000175 0.000019 -0.000060 0.000049 14 H -0.000180 0.000370 -0.000321 -0.000017 0.000016 -0.000028 15 C 0.000175 -0.000321 -0.065866 -0.021246 0.022247 -0.007340 16 H 0.000019 -0.000017 -0.021246 -0.013864 0.007163 0.000955 17 H -0.000060 0.000016 0.022247 0.007163 -0.005346 -0.002818 18 H 0.000049 -0.000028 -0.007340 0.000955 -0.002818 0.003423 19 O 0.000030 -0.000015 -0.032027 -0.003353 -0.001293 0.004024 20 O -0.000003 -0.000016 -0.002154 0.000301 0.001999 -0.003937 21 O 0.000203 -0.000153 -0.000797 -0.000073 0.000196 -0.000151 22 H -0.000413 0.000228 -0.000163 -0.000064 0.000383 -0.000053 19 20 21 22 1 H -0.002097 0.000606 0.000050 -0.000002 2 C -0.029760 0.004283 0.000022 -0.000415 3 H 0.000313 -0.003689 0.000252 0.000009 4 H -0.000337 0.001891 -0.000237 -0.000378 5 C 0.024029 0.005599 0.001012 0.000122 6 C 0.035625 -0.009938 0.000124 0.000449 7 H -0.000205 0.000825 0.000315 -0.000522 8 H 0.001123 0.000717 -0.001061 0.002178 9 C 0.003638 -0.000220 -0.000288 0.000990 10 H 0.001106 -0.000086 0.000345 -0.003531 11 C 0.000271 -0.000087 0.000503 -0.001133 12 H 0.000175 -0.000014 0.000165 -0.000396 13 H 0.000030 -0.000003 0.000203 -0.000413 14 H -0.000015 -0.000016 -0.000153 0.000228 15 C -0.032027 -0.002154 -0.000797 -0.000163 16 H -0.003353 0.000301 -0.000073 -0.000064 17 H -0.001293 0.001999 0.000196 0.000383 18 H 0.004024 -0.003937 -0.000151 -0.000053 19 O 0.457215 -0.166884 -0.000064 -0.000029 20 O -0.166884 0.882665 -0.000038 -0.000019 21 O -0.000064 -0.000038 0.000364 -0.000633 22 H -0.000029 -0.000019 -0.000633 0.003205 Mulliken charges and spin densities: 1 2 1 H 0.282151 -0.002967 2 C -1.405725 -0.001993 3 H 0.242421 -0.001515 4 H 0.357027 0.000649 5 C 1.708298 -0.010468 6 C -0.427615 0.021097 7 H 0.261306 -0.001689 8 H 0.318429 0.000400 9 C 0.660536 -0.002664 10 H 0.200531 0.000696 11 C -1.215990 0.000238 12 H 0.257162 0.000055 13 H 0.279373 0.000006 14 H 0.259405 0.000023 15 C -1.341269 -0.002211 16 H 0.221448 -0.003954 17 H 0.310946 0.000530 18 H 0.283869 0.000616 19 O -0.314290 0.291485 20 O -0.431151 0.711799 21 O -0.562151 0.000055 22 H 0.055290 -0.000186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.524126 -0.005827 5 C 1.708298 -0.010468 6 C 0.152120 0.019808 9 C 0.861067 -0.001968 11 C -0.420050 0.000321 15 C -0.525007 -0.005020 19 O -0.314290 0.291485 20 O -0.431151 0.711799 21 O -0.506861 -0.000131 Electronic spatial extent (au): = 1496.2419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0757 Y= 0.5249 Z= 1.2945 Tot= 4.3084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8908 YY= -56.6199 ZZ= -54.9743 XY= -3.0153 XZ= 0.8342 YZ= 0.4211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0625 YY= 0.2084 ZZ= 1.8540 XY= -3.0153 XZ= 0.8342 YZ= 0.4211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.8249 YYY= 0.8648 ZZZ= -3.4110 XYY= 3.8968 XXY= 17.3631 XXZ= 8.2273 XZZ= -4.2559 YZZ= -0.8001 YYZ= 2.6477 XYZ= 4.4504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1311.3997 YYYY= -339.0993 ZZZZ= -251.7784 XXXY= 31.2532 XXXZ= 9.4497 YYYX= 26.3566 YYYZ= -0.1134 ZZZX= 3.1698 ZZZY= 1.7028 XXYY= -263.9801 XXZZ= -257.9526 YYZZ= -101.7553 XXYZ= 5.3094 YYXZ= 4.3602 ZZXY= 5.9203 N-N= 5.000057448013D+02 E-N=-2.080084250863D+03 KE= 4.589996240262D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.47661 -0.17007 -0.15898 2 C(13) 0.00192 2.15647 0.76948 0.71932 3 H(1) -0.00023 -1.01104 -0.36077 -0.33725 4 H(1) -0.00044 -1.98650 -0.70883 -0.66262 5 C(13) -0.00881 -9.90295 -3.53362 -3.30327 6 C(13) -0.00109 -1.22136 -0.43581 -0.40740 7 H(1) -0.00020 -0.88267 -0.31496 -0.29443 8 H(1) 0.00000 -0.02116 -0.00755 -0.00706 9 C(13) -0.00084 -0.94225 -0.33622 -0.31430 10 H(1) 0.00006 0.27899 0.09955 0.09306 11 C(13) -0.00005 -0.05556 -0.01982 -0.01853 12 H(1) 0.00000 0.00599 0.00214 0.00200 13 H(1) -0.00002 -0.08649 -0.03086 -0.02885 14 H(1) 0.00000 -0.00382 -0.00136 -0.00127 15 C(13) 0.00264 2.96401 1.05763 0.98869 16 H(1) -0.00020 -0.88234 -0.31484 -0.29432 17 H(1) -0.00036 -1.60108 -0.57131 -0.53406 18 H(1) -0.00020 -0.88940 -0.31736 -0.29667 19 O(17) 0.03947 -23.92488 -8.53699 -7.98048 20 O(17) 0.03901 -23.64622 -8.43756 -7.88753 21 O(17) 0.00004 -0.02594 -0.00926 -0.00865 22 H(1) 0.00000 -0.01137 -0.00406 -0.00379 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004001 0.011910 -0.007909 2 Atom -0.004334 0.015161 -0.010827 3 Atom -0.001271 0.001298 -0.000027 4 Atom 0.000917 0.002410 -0.003327 5 Atom 0.006419 -0.001453 -0.004966 6 Atom 0.009232 -0.004704 -0.004528 7 Atom 0.009495 -0.004318 -0.005177 8 Atom 0.006730 -0.004110 -0.002620 9 Atom 0.002183 -0.001037 -0.001146 10 Atom 0.002406 -0.001368 -0.001038 11 Atom 0.001630 -0.000850 -0.000780 12 Atom 0.001531 -0.000731 -0.000800 13 Atom 0.001040 -0.000533 -0.000507 14 Atom 0.001480 -0.000763 -0.000717 15 Atom -0.004364 -0.006473 0.010837 16 Atom -0.003520 -0.000881 0.004401 17 Atom 0.000853 -0.000373 -0.000480 18 Atom -0.000353 -0.004732 0.005085 19 Atom -0.830851 -0.499467 1.330319 20 Atom -1.524376 -0.933231 2.457607 21 Atom 0.001708 -0.000463 -0.001245 22 Atom 0.001092 -0.000398 -0.000694 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006170 -0.001301 -0.002334 2 Atom 0.001892 0.000317 -0.008632 3 Atom 0.005097 -0.004514 -0.005875 4 Atom 0.004312 -0.000124 -0.000533 5 Atom 0.007639 0.002703 0.001367 6 Atom 0.001377 0.000361 -0.000953 7 Atom -0.004788 0.001253 -0.000600 8 Atom 0.000396 -0.003983 -0.000156 9 Atom 0.000200 -0.000101 -0.000109 10 Atom 0.000566 0.001397 0.000214 11 Atom 0.000020 0.000092 -0.000019 12 Atom -0.000559 0.000196 -0.000047 13 Atom 0.000036 0.000126 -0.000006 14 Atom -0.000095 -0.000377 0.000000 15 Atom 0.001504 -0.000081 0.013746 16 Atom 0.004009 0.005930 0.010327 17 Atom 0.003434 0.002803 0.002905 18 Atom 0.000613 0.006763 0.000659 19 Atom 0.033140 0.059728 -0.800692 20 Atom -0.017911 0.083384 -1.484501 21 Atom 0.001423 0.000057 -0.000065 22 Atom 0.000770 0.000142 0.000057 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.439 -1.584 -1.481 0.2347 0.0405 0.9712 1 H(1) Bbb -0.0060 -3.208 -1.145 -1.070 0.9164 -0.3425 -0.2072 Bcc 0.0143 7.648 2.729 2.551 0.3242 0.9387 -0.1175 Baa -0.0135 -1.813 -0.647 -0.605 -0.0932 0.2927 0.9517 2 C(13) Bbb -0.0044 -0.589 -0.210 -0.196 0.9927 -0.0468 0.1116 Bcc 0.0179 2.402 0.857 0.801 0.0772 0.9551 -0.2861 Baa -0.0053 -2.821 -1.007 -0.941 -0.2913 0.7525 0.5907 3 H(1) Bbb -0.0052 -2.776 -0.991 -0.926 0.8149 -0.1282 0.5652 Bcc 0.0105 5.597 1.997 1.867 0.5010 0.6460 -0.5759 Baa -0.0034 -1.834 -0.655 -0.612 -0.2167 0.2460 0.9447 4 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 0.7355 -0.5953 0.3237 Bcc 0.0061 3.236 1.155 1.080 0.6420 0.7650 -0.0519 Baa -0.0062 -0.831 -0.297 -0.277 -0.5400 0.7770 0.3236 5 C(13) Bbb -0.0054 -0.729 -0.260 -0.243 0.0259 -0.3689 0.9291 Bcc 0.0116 1.560 0.557 0.520 0.8413 0.5101 0.1791 Baa -0.0057 -0.762 -0.272 -0.254 -0.0854 0.7548 0.6504 6 C(13) Bbb -0.0037 -0.495 -0.177 -0.165 0.0480 -0.6489 0.7594 Bcc 0.0094 1.258 0.449 0.419 0.9952 0.0961 0.0192 Baa -0.0059 -3.138 -1.120 -1.047 0.2582 0.9124 0.3177 7 H(1) Bbb -0.0052 -2.789 -0.995 -0.930 -0.1716 -0.2804 0.9444 Bcc 0.0111 5.927 2.115 1.977 0.9507 -0.2983 0.0841 Baa -0.0041 -2.202 -0.786 -0.734 0.0462 0.9738 0.2228 8 H(1) Bbb -0.0041 -2.180 -0.778 -0.727 0.3440 -0.2249 0.9116 Bcc 0.0082 4.381 1.563 1.461 0.9378 0.0345 -0.3454 Baa -0.0012 -0.163 -0.058 -0.054 -0.0059 0.5295 0.8483 9 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 -0.0701 0.8460 -0.5286 Bcc 0.0022 0.295 0.105 0.098 0.9975 0.0626 -0.0321 Baa -0.0015 -0.819 -0.292 -0.273 -0.3110 -0.1503 0.9385 10 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 -0.1789 0.9790 0.0975 Bcc 0.0030 1.593 0.568 0.531 0.9334 0.1376 0.3314 Baa -0.0009 -0.115 -0.041 -0.038 -0.0175 0.9635 0.2672 11 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 -0.0345 -0.2677 0.9629 Bcc 0.0016 0.219 0.078 0.073 0.9993 0.0076 0.0380 Baa -0.0009 -0.460 -0.164 -0.153 0.2258 0.9740 0.0198 12 H(1) Bbb -0.0008 -0.435 -0.155 -0.145 -0.0835 -0.0009 0.9965 Bcc 0.0017 0.895 0.319 0.299 0.9706 -0.2267 0.0812 Baa -0.0005 -0.287 -0.102 -0.096 -0.0535 0.9100 0.4111 13 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 -0.0644 -0.4140 0.9080 Bcc 0.0011 0.561 0.200 0.187 0.9965 0.0221 0.0807 Baa -0.0008 -0.422 -0.150 -0.141 0.1593 0.5497 0.8201 14 H(1) Bbb -0.0008 -0.404 -0.144 -0.135 -0.0571 0.8344 -0.5482 Bcc 0.0015 0.826 0.295 0.275 0.9856 -0.0405 -0.1643 Baa -0.0142 -1.912 -0.682 -0.638 -0.1360 0.8686 -0.4764 15 C(13) Bbb -0.0042 -0.563 -0.201 -0.188 0.9903 0.1052 -0.0909 Bcc 0.0184 2.475 0.883 0.826 0.0288 0.4842 0.8745 Baa -0.0090 -4.787 -1.708 -1.597 0.1514 0.7487 -0.6453 16 H(1) Bbb -0.0062 -3.298 -1.177 -1.100 0.9216 -0.3430 -0.1818 Bcc 0.0152 8.085 2.885 2.697 0.3574 0.5672 0.7420 Baa -0.0035 -1.860 -0.664 -0.620 -0.3421 0.8146 -0.4684 17 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 -0.6877 0.1227 0.7156 Bcc 0.0062 3.287 1.173 1.097 0.6404 0.5669 0.5182 Baa -0.0050 -2.673 -0.954 -0.892 0.7219 -0.5263 -0.4493 18 H(1) Bbb -0.0047 -2.508 -0.895 -0.837 0.4075 0.8480 -0.3388 Bcc 0.0097 5.181 1.849 1.728 0.5593 0.0615 0.8267 Baa -0.8703 62.976 22.472 21.007 0.8024 -0.5536 -0.2232 19 O(17) Bbb -0.7617 55.115 19.666 18.384 0.5966 0.7551 0.2720 Bcc 1.6320 -118.091 -42.138 -39.391 0.0180 -0.3514 0.9361 Baa -1.5300 110.712 39.505 36.929 0.9510 -0.2828 -0.1252 20 O(17) Bbb -1.4872 107.614 38.399 35.896 0.3087 0.8923 0.3293 Bcc 3.0172 -218.325 -77.904 -72.825 0.0186 -0.3518 0.9359 Baa -0.0013 0.094 0.034 0.031 -0.2436 0.4805 0.8425 21 O(17) Bbb -0.0011 0.081 0.029 0.027 -0.3706 0.7566 -0.5387 Bcc 0.0024 -0.175 -0.062 -0.058 0.8963 0.4435 0.0062 Baa -0.0007 -0.387 -0.138 -0.129 -0.3960 0.9039 0.1615 22 H(1) Bbb -0.0007 -0.376 -0.134 -0.125 -0.0022 -0.1767 0.9843 Bcc 0.0014 0.763 0.272 0.254 0.9182 0.3894 0.0719 --------------------------------------------------------------------------------- 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 0.003240757 -0.001770633 -0.000239546 2 6 0.000458856 -0.001194255 0.000480891 3 1 0.000034330 0.000327232 0.003906261 4 1 -0.002340260 -0.002739372 -0.000106509 5 6 -0.004362052 -0.003535839 -0.001014468 6 6 0.000247904 0.000455471 0.000733900 7 1 0.000277627 0.003545421 -0.000814554 8 1 -0.000281105 0.000525144 0.003411298 9 6 0.000153180 0.004571623 -0.002009200 10 1 -0.000144018 -0.000190131 -0.003362664 11 6 -0.000549034 0.000228348 0.000317741 12 1 -0.000209358 0.003926552 -0.001179779 13 1 -0.003815664 -0.000943728 -0.001423873 14 1 -0.000985277 0.000328236 0.003705679 15 6 0.000489721 -0.000239863 -0.001016132 16 1 0.003298838 -0.001050264 -0.001344565 17 1 -0.001892788 -0.002476392 -0.001728833 18 1 -0.000284742 0.002811783 -0.002753839 19 8 -0.012711140 0.011385333 0.004433285 20 8 0.020722128 -0.005053907 -0.002256732 21 8 0.009531358 -0.003854424 0.005999233 22 1 -0.010879261 -0.005056338 -0.003737594 ------------------------------------------------------------------- Cartesian Forces: Max 0.020722128 RMS 0.004442209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021380585 RMS 0.003393262 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00358 0.00364 0.00417 Eigenvalues --- 0.00430 0.01202 0.03117 0.03454 0.04423 Eigenvalues --- 0.04727 0.04860 0.05534 0.05575 0.05579 Eigenvalues --- 0.05676 0.05766 0.05786 0.06331 0.07107 Eigenvalues --- 0.07184 0.08975 0.12670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16300 0.16530 Eigenvalues --- 0.17181 0.19798 0.22022 0.25000 0.28472 Eigenvalues --- 0.29349 0.29386 0.29762 0.29852 0.30988 Eigenvalues --- 0.33570 0.33906 0.33938 0.33977 0.34068 Eigenvalues --- 0.34104 0.34118 0.34178 0.34277 0.34373 Eigenvalues --- 0.34379 0.34522 0.39994 0.53364 0.62413 RFO step: Lambda=-3.17866368D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03086234 RMS(Int)= 0.00013843 Iteration 2 RMS(Cart)= 0.00021338 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 -0.00365 0.00000 -0.01051 -0.01051 2.05654 R2 2.07030 -0.00387 0.00000 -0.01122 -0.01122 2.05908 R3 2.06458 -0.00355 0.00000 -0.01018 -0.01018 2.05440 R4 2.88260 -0.00686 0.00000 -0.02273 -0.02273 2.85987 R5 2.91118 -0.00770 0.00000 -0.02676 -0.02676 2.88442 R6 2.88440 -0.00703 0.00000 -0.02338 -0.02338 2.86102 R7 2.86036 -0.01036 0.00000 -0.03310 -0.03310 2.82726 R8 2.07435 -0.00363 0.00000 -0.01060 -0.01060 2.06375 R9 2.07369 -0.00344 0.00000 -0.01002 -0.01002 2.06367 R10 2.89282 -0.00688 0.00000 -0.02319 -0.02319 2.86963 R11 2.08062 -0.00334 0.00000 -0.00986 -0.00986 2.07076 R12 2.89206 -0.00672 0.00000 -0.02262 -0.02262 2.86944 R13 2.71562 -0.00927 0.00000 -0.02300 -0.02300 2.69262 R14 2.07216 -0.00405 0.00000 -0.01178 -0.01178 2.06038 R15 2.07489 -0.00413 0.00000 -0.01207 -0.01207 2.06282 R16 2.07131 -0.00379 0.00000 -0.01100 -0.01100 2.06031 R17 2.06696 -0.00365 0.00000 -0.01053 -0.01053 2.05643 R18 2.06864 -0.00347 0.00000 -0.01003 -0.01003 2.05861 R19 2.07154 -0.00386 0.00000 -0.01120 -0.01120 2.06034 R20 2.49080 -0.02138 0.00000 -0.03408 -0.03408 2.45672 R21 1.83315 -0.01253 0.00000 -0.02335 -0.02335 1.80981 A1 1.89693 0.00069 0.00000 0.00476 0.00475 1.90169 A2 1.91284 0.00055 0.00000 0.00250 0.00249 1.91534 A3 1.92548 -0.00063 0.00000 -0.00406 -0.00407 1.92141 A4 1.88916 0.00067 0.00000 0.00447 0.00447 1.89363 A5 1.92966 -0.00058 0.00000 -0.00313 -0.00313 1.92653 A6 1.90931 -0.00066 0.00000 -0.00428 -0.00429 1.90502 A7 1.98892 0.00032 0.00000 -0.00067 -0.00072 1.98820 A8 1.96615 0.00008 0.00000 -0.00253 -0.00257 1.96357 A9 1.87810 -0.00018 0.00000 0.00278 0.00278 1.88088 A10 1.98786 -0.00083 0.00000 -0.00811 -0.00813 1.97973 A11 1.75202 0.00036 0.00000 0.00587 0.00588 1.75790 A12 1.87038 0.00033 0.00000 0.00503 0.00505 1.87543 A13 1.87540 0.00067 0.00000 0.00048 0.00044 1.87583 A14 1.90204 0.00086 0.00000 0.00400 0.00401 1.90604 A15 2.04009 -0.00281 0.00000 -0.01442 -0.01444 2.02564 A16 1.86707 -0.00019 0.00000 0.00602 0.00600 1.87307 A17 1.87164 0.00072 0.00000 0.00094 0.00090 1.87254 A18 1.90017 0.00092 0.00000 0.00453 0.00454 1.90471 A19 1.90353 -0.00005 0.00000 -0.00162 -0.00162 1.90191 A20 1.94234 -0.00088 0.00000 -0.00599 -0.00599 1.93635 A21 1.88352 0.00052 0.00000 0.00166 0.00166 1.88517 A22 1.89699 0.00045 0.00000 0.00303 0.00302 1.90001 A23 1.89896 0.00001 0.00000 0.00409 0.00409 1.90304 A24 1.93784 -0.00004 0.00000 -0.00101 -0.00102 1.93683 A25 1.93739 -0.00061 0.00000 -0.00378 -0.00379 1.93360 A26 1.93343 -0.00060 0.00000 -0.00319 -0.00319 1.93024 A27 1.93106 -0.00071 0.00000 -0.00483 -0.00484 1.92621 A28 1.87569 0.00073 0.00000 0.00537 0.00536 1.88105 A29 1.89590 0.00060 0.00000 0.00274 0.00273 1.89863 A30 1.88861 0.00069 0.00000 0.00428 0.00427 1.89288 A31 1.91559 -0.00054 0.00000 -0.00264 -0.00264 1.91295 A32 1.91925 -0.00091 0.00000 -0.00627 -0.00628 1.91296 A33 1.94436 -0.00082 0.00000 -0.00495 -0.00497 1.93939 A34 1.89078 0.00071 0.00000 0.00425 0.00424 1.89502 A35 1.89403 0.00086 0.00000 0.00664 0.00664 1.90067 A36 1.89882 0.00076 0.00000 0.00344 0.00342 1.90224 A37 1.98294 -0.00424 0.00000 -0.01673 -0.01673 1.96621 A38 1.89875 -0.00165 0.00000 -0.01009 -0.01009 1.88866 D1 3.03397 0.00050 0.00000 0.00814 0.00814 3.04212 D2 -0.94994 -0.00032 0.00000 -0.00673 -0.00674 -0.95668 D3 1.10782 0.00002 0.00000 -0.00024 -0.00024 1.10758 D4 0.93516 0.00042 0.00000 0.00686 0.00687 0.94203 D5 -3.04875 -0.00040 0.00000 -0.00801 -0.00801 -3.05676 D6 -0.99099 -0.00006 0.00000 -0.00152 -0.00152 -0.99250 D7 -1.14371 0.00037 0.00000 0.00595 0.00596 -1.13775 D8 1.15557 -0.00045 0.00000 -0.00892 -0.00892 1.14664 D9 -3.06985 -0.00012 0.00000 -0.00243 -0.00243 -3.07228 D10 -2.73399 -0.00039 0.00000 0.00584 0.00585 -2.72814 D11 -0.71675 0.00018 0.00000 0.01521 0.01522 -0.70153 D12 1.44589 0.00001 0.00000 0.01382 0.01381 1.45971 D13 1.26050 -0.00002 0.00000 0.01812 0.01812 1.27862 D14 -3.00544 0.00055 0.00000 0.02750 0.02749 -2.97795 D15 -0.84280 0.00039 0.00000 0.02610 0.02609 -0.81671 D16 -0.73203 -0.00027 0.00000 0.01218 0.01219 -0.71984 D17 1.28521 0.00030 0.00000 0.02156 0.02156 1.30677 D18 -2.83533 0.00013 0.00000 0.02016 0.02016 -2.81517 D19 1.04632 0.00003 0.00000 0.00531 0.00530 1.05162 D20 -1.03205 0.00005 0.00000 0.00556 0.00555 -1.02650 D21 -3.13868 0.00023 0.00000 0.00868 0.00866 -3.13002 D22 -2.93706 -0.00022 0.00000 -0.00585 -0.00584 -2.94290 D23 1.26775 -0.00020 0.00000 -0.00561 -0.00559 1.26216 D24 -0.83888 -0.00002 0.00000 -0.00248 -0.00247 -0.84135 D25 -1.01598 0.00000 0.00000 0.00014 0.00014 -1.01584 D26 -3.09435 0.00001 0.00000 0.00039 0.00039 -3.09397 D27 1.08220 0.00020 0.00000 0.00351 0.00350 1.08570 D28 -1.02412 0.00008 0.00000 -0.00097 -0.00097 -1.02509 D29 -3.10843 -0.00037 0.00000 -0.00405 -0.00404 -3.11247 D30 1.09460 0.00026 0.00000 0.00039 0.00038 1.09498 D31 1.02883 -0.00001 0.00000 -0.00485 -0.00484 1.02398 D32 3.12151 -0.00004 0.00000 -0.00587 -0.00586 3.11565 D33 -1.03140 -0.00029 0.00000 -0.00977 -0.00976 -1.04116 D34 -1.07646 0.00042 0.00000 0.00334 0.00333 -1.07313 D35 1.01622 0.00039 0.00000 0.00232 0.00232 1.01854 D36 -3.13669 0.00014 0.00000 -0.00158 -0.00159 -3.13827 D37 -3.09076 -0.00020 0.00000 -0.00650 -0.00651 -3.09727 D38 -0.99808 -0.00023 0.00000 -0.00752 -0.00752 -1.00561 D39 1.13220 -0.00048 0.00000 -0.01142 -0.01143 1.12077 D40 -1.06068 0.00020 0.00000 0.00094 0.00094 -1.05974 D41 3.14008 0.00007 0.00000 -0.00124 -0.00124 3.13884 D42 1.04559 0.00007 0.00000 -0.00135 -0.00135 1.04424 D43 1.03587 -0.00012 0.00000 -0.00280 -0.00281 1.03306 D44 -1.04656 -0.00024 0.00000 -0.00499 -0.00499 -1.05155 D45 -3.14104 -0.00025 0.00000 -0.00510 -0.00510 3.13704 D46 3.12402 0.00016 0.00000 0.00354 0.00353 3.12755 D47 1.04159 0.00003 0.00000 0.00136 0.00135 1.04295 D48 -1.05290 0.00002 0.00000 0.00124 0.00124 -1.05165 D49 -3.06864 0.00033 0.00000 0.00242 0.00242 -3.06622 D50 1.15138 0.00009 0.00000 0.00117 0.00117 1.15255 D51 -0.93559 -0.00044 0.00000 -0.00454 -0.00454 -0.94014 Item Value Threshold Converged? Maximum Force 0.021381 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.085998 0.001800 NO RMS Displacement 0.030837 0.001200 NO Predicted change in Energy=-1.609960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.026260 1.738762 -0.581226 2 6 0 -1.053332 1.315372 -0.823084 3 1 0 -1.033432 1.055558 -1.881087 4 1 0 -0.275479 2.050915 -0.633869 5 6 0 -0.794391 0.089446 0.025663 6 6 0 0.487517 -0.655204 -0.337680 7 1 0 0.372702 -1.688417 -0.003086 8 1 0 0.595606 -0.675448 -1.424174 9 6 0 1.767572 -0.120435 0.279932 10 1 0 1.673335 -0.143855 1.371420 11 6 0 2.961350 -0.965519 -0.127983 12 1 0 2.840172 -1.995049 0.209877 13 1 0 3.878428 -0.574594 0.316685 14 1 0 3.075220 -0.962973 -1.212285 15 6 0 -0.927336 0.371685 1.507155 16 1 0 -1.936506 0.716269 1.724073 17 1 0 -0.224562 1.152713 1.794957 18 1 0 -0.725048 -0.522591 2.097130 19 8 0 -1.822913 -0.937343 -0.329614 20 8 0 -3.037819 -0.516855 -0.136489 21 8 0 1.930341 1.230258 -0.143617 22 1 0 2.770242 1.548911 0.188392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088275 0.000000 3 H 1.772600 1.089619 0.000000 4 H 1.779170 1.087144 1.766573 0.000000 5 C 2.146173 1.513379 2.150862 2.133451 0.000000 6 C 3.479865 2.548137 2.760814 2.827185 1.526372 7 H 4.223129 3.424722 3.610194 3.847158 2.126906 8 H 3.662397 2.653992 2.420520 2.969247 2.149229 9 C 4.311771 3.351968 3.728081 3.118310 2.583091 10 H 4.587382 3.792085 4.398179 3.554726 2.820490 11 C 5.691644 4.669401 4.807953 4.453298 3.904120 12 H 6.184605 5.213949 5.355664 5.175810 4.193936 13 H 6.404935 5.403083 5.622630 5.005177 4.728730 14 H 5.807125 4.731519 4.626314 4.543707 4.196902 15 C 2.727245 2.517227 3.458196 2.797984 1.513985 16 H 2.523480 2.761689 3.732001 3.178078 2.140544 17 H 3.039048 2.750901 3.765236 2.590088 2.141411 18 H 3.739046 3.466054 4.290905 3.779339 2.161105 19 O 2.695588 2.431150 2.646130 3.378877 1.496119 20 O 2.511742 2.786872 3.087664 3.804123 2.329562 21 O 4.013074 3.061246 3.439952 2.404052 2.958762 22 H 4.861562 3.961988 4.358219 3.194455 3.855273 6 7 8 9 10 6 C 0.000000 7 H 1.092091 0.000000 8 H 1.092045 1.759342 0.000000 9 C 1.518540 2.117623 2.141383 0.000000 10 H 2.142117 2.442659 3.042933 1.095800 0.000000 11 C 2.502023 2.690590 2.713116 1.518442 2.140637 12 H 2.762243 2.495552 3.074011 2.160915 2.477420 13 H 3.454413 3.692284 3.717215 2.159473 2.482023 14 H 2.748792 3.048283 2.505205 2.155579 3.051519 15 C 2.541600 2.866173 3.465333 3.001798 2.654750 16 H 3.465206 3.754735 4.273164 4.062735 3.727617 17 H 2.885093 3.414923 3.791788 2.807990 2.337196 18 H 2.723270 2.641044 3.763918 3.110803 2.534233 19 O 2.327606 2.343386 2.667561 3.732354 3.968235 20 O 3.533781 3.608602 3.858116 4.839663 4.960634 21 O 2.382094 3.311291 2.655760 1.424872 2.061451 22 H 3.216475 4.033007 3.503882 1.949472 2.338423 11 12 13 14 15 11 C 0.000000 12 H 1.090305 0.000000 13 H 1.091597 1.762690 0.000000 14 H 1.090268 1.772842 1.770235 0.000000 15 C 4.425344 4.634488 5.040638 5.019673 0.000000 16 H 5.499774 5.697428 6.120500 6.046441 1.088216 17 H 4.281897 4.670490 4.690779 4.940465 1.089369 18 H 4.328607 4.294258 4.936059 5.058478 1.090285 19 O 4.788592 4.811875 5.749311 4.977094 2.426795 20 O 6.015929 6.070898 6.931318 6.222989 2.818724 21 O 2.425833 3.369771 2.695258 2.695007 3.410061 22 H 2.541451 3.544715 2.398710 2.892139 4.098425 16 17 18 19 20 16 H 0.000000 17 H 1.768123 0.000000 18 H 1.772450 1.774384 0.000000 19 O 2.639122 3.381843 2.695629 0.000000 20 O 2.489011 3.798994 3.215276 1.300040 0.000000 21 O 4.324922 2.899602 3.891596 4.338202 5.266409 22 H 5.020467 3.421532 4.489037 5.248510 6.173047 21 22 21 O 0.000000 22 H 0.957708 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.031631 1.737498 -0.573520 2 6 0 -1.058700 1.316127 -0.818864 3 1 0 -1.040385 1.060815 -1.877990 4 1 0 -0.281261 2.051655 -0.627892 5 6 0 -0.797036 0.086884 0.024231 6 6 0 0.484988 -0.654915 -0.344496 7 1 0 0.371803 -1.689651 -0.014081 8 1 0 0.591198 -0.670450 -1.431253 9 6 0 1.765579 -0.121462 0.273142 10 1 0 1.673273 -0.149598 1.364685 11 6 0 2.959496 -0.963595 -0.140428 12 1 0 2.839950 -1.994668 0.193280 13 1 0 3.876954 -0.573622 0.304292 14 1 0 3.071468 -0.956343 -1.224906 15 6 0 -0.927677 0.362714 1.507135 16 1 0 -1.936814 0.705349 1.727268 17 1 0 -0.225191 1.143232 1.797016 18 1 0 -0.723454 -0.533845 2.092964 19 8 0 -1.825138 -0.939439 -0.333597 20 8 0 -3.040129 -0.521010 -0.136576 21 8 0 1.926241 1.231178 -0.144966 22 1 0 2.766399 1.549278 0.186924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0913351 0.9164704 0.8518415 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.3235818722 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.3086072614 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001593 -0.001478 -0.000279 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050492849 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000120728 0.000183699 -0.000140594 2 6 0.000107619 0.000901385 -0.000453034 3 1 -0.000064756 0.000196010 -0.000106144 4 1 -0.000313635 0.000016227 -0.000154859 5 6 -0.001735501 -0.003956553 -0.001460143 6 6 0.000643181 -0.000119178 0.000660717 7 1 -0.000046901 -0.000052367 -0.000240983 8 1 0.000321642 -0.000086527 0.000023917 9 6 0.000085477 0.001587864 -0.001878600 10 1 0.000058417 -0.000339073 0.000079839 11 6 0.000801331 -0.000386570 0.000484018 12 1 0.000163239 0.000026907 -0.000073174 13 1 0.000243811 -0.000207611 -0.000138964 14 1 0.000012705 -0.000010545 -0.000000074 15 6 -0.000172248 0.000568076 0.001149327 16 1 0.000198938 0.000044512 0.000228703 17 1 -0.000331694 -0.000055009 0.000103571 18 1 -0.000040829 0.000072356 0.000228193 19 8 -0.003587732 0.005006089 0.001954280 20 8 0.002474030 -0.002947067 -0.001166587 21 8 0.001382829 -0.001146990 0.001354222 22 1 -0.000320649 0.000704365 -0.000453630 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006089 RMS 0.001207362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117270 RMS 0.000826206 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.51D-03 DEPred=-1.61D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4334D-01 Trust test= 9.35D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00359 0.00364 0.00417 Eigenvalues --- 0.00430 0.01202 0.03196 0.03505 0.04467 Eigenvalues --- 0.04783 0.04892 0.05580 0.05615 0.05626 Eigenvalues --- 0.05713 0.05812 0.05828 0.06274 0.07066 Eigenvalues --- 0.07137 0.08826 0.12568 0.15953 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16175 0.16317 0.16424 Eigenvalues --- 0.17115 0.19778 0.22202 0.24730 0.28605 Eigenvalues --- 0.29344 0.29566 0.29802 0.30089 0.32751 Eigenvalues --- 0.33619 0.33919 0.33957 0.34010 0.34082 Eigenvalues --- 0.34112 0.34160 0.34245 0.34334 0.34376 Eigenvalues --- 0.34498 0.36762 0.39854 0.52724 0.58541 RFO step: Lambda=-2.64141184D-04 EMin= 2.29999317D-03 Quartic linear search produced a step of -0.06334. Iteration 1 RMS(Cart)= 0.01757619 RMS(Int)= 0.00010007 Iteration 2 RMS(Cart)= 0.00016071 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00007 0.00067 -0.00172 -0.00105 2.05549 R2 2.05908 0.00006 0.00071 -0.00148 -0.00077 2.05831 R3 2.05440 -0.00024 0.00064 -0.00213 -0.00148 2.05292 R4 2.85987 0.00156 0.00144 0.00157 0.00301 2.86288 R5 2.88442 0.00287 0.00169 0.00552 0.00721 2.89163 R6 2.86102 0.00182 0.00148 0.00230 0.00379 2.86480 R7 2.82726 -0.00084 0.00210 -0.00735 -0.00525 2.82200 R8 2.06375 -0.00002 0.00067 -0.00160 -0.00092 2.06283 R9 2.06367 0.00001 0.00063 -0.00143 -0.00080 2.06287 R10 2.86963 0.00187 0.00147 0.00258 0.00405 2.87367 R11 2.07076 0.00008 0.00062 -0.00120 -0.00058 2.07018 R12 2.86944 0.00121 0.00143 0.00055 0.00198 2.87142 R13 2.69262 -0.00057 0.00146 -0.00467 -0.00321 2.68941 R14 2.06038 -0.00006 0.00075 -0.00189 -0.00114 2.05923 R15 2.06282 0.00007 0.00076 -0.00155 -0.00079 2.06203 R16 2.06031 0.00000 0.00070 -0.00160 -0.00090 2.05940 R17 2.05643 -0.00012 0.00067 -0.00187 -0.00120 2.05523 R18 2.05861 -0.00023 0.00064 -0.00208 -0.00144 2.05717 R19 2.06034 0.00006 0.00071 -0.00148 -0.00077 2.05957 R20 2.45672 -0.00344 0.00216 -0.01007 -0.00791 2.44881 R21 1.80981 -0.00020 0.00148 -0.00373 -0.00225 1.80755 A1 1.90169 -0.00024 -0.00030 -0.00057 -0.00087 1.90082 A2 1.91534 -0.00029 -0.00016 -0.00163 -0.00178 1.91355 A3 1.92141 0.00024 0.00026 0.00070 0.00096 1.92238 A4 1.89363 -0.00022 -0.00028 -0.00038 -0.00066 1.89297 A5 1.92653 0.00024 0.00020 0.00107 0.00127 1.92780 A6 1.90502 0.00025 0.00027 0.00077 0.00104 1.90606 A7 1.98820 -0.00033 0.00005 -0.00265 -0.00260 1.98560 A8 1.96357 -0.00007 0.00016 -0.00290 -0.00273 1.96084 A9 1.88088 -0.00003 -0.00018 -0.00016 -0.00033 1.88055 A10 1.97973 0.00028 0.00051 0.00045 0.00096 1.98068 A11 1.75790 0.00032 -0.00037 0.00565 0.00528 1.76318 A12 1.87543 -0.00014 -0.00032 0.00080 0.00047 1.87590 A13 1.87583 -0.00079 -0.00003 -0.00218 -0.00222 1.87361 A14 1.90604 -0.00060 -0.00025 -0.00065 -0.00090 1.90515 A15 2.02564 0.00270 0.00091 0.01067 0.01158 2.03723 A16 1.87307 0.00030 -0.00038 -0.00268 -0.00308 1.86999 A17 1.87254 -0.00065 -0.00006 -0.00149 -0.00156 1.87098 A18 1.90471 -0.00108 -0.00029 -0.00455 -0.00485 1.89986 A19 1.90191 -0.00031 0.00010 -0.00387 -0.00377 1.89814 A20 1.93635 0.00016 0.00038 0.00110 0.00146 1.93781 A21 1.88517 0.00070 -0.00010 0.00734 0.00724 1.89241 A22 1.90001 -0.00013 -0.00019 -0.00447 -0.00467 1.89535 A23 1.90304 -0.00001 -0.00026 0.00002 -0.00024 1.90281 A24 1.93683 -0.00041 0.00006 -0.00015 -0.00011 1.93671 A25 1.93360 0.00016 0.00024 0.00039 0.00063 1.93423 A26 1.93024 0.00047 0.00020 0.00250 0.00270 1.93294 A27 1.92621 -0.00011 0.00031 -0.00160 -0.00129 1.92492 A28 1.88105 -0.00027 -0.00034 -0.00026 -0.00060 1.88045 A29 1.89863 -0.00008 -0.00017 -0.00055 -0.00073 1.89790 A30 1.89288 -0.00019 -0.00027 -0.00050 -0.00077 1.89211 A31 1.91295 0.00027 0.00017 0.00099 0.00116 1.91411 A32 1.91296 0.00018 0.00040 0.00000 0.00040 1.91336 A33 1.93939 0.00026 0.00031 0.00114 0.00146 1.94085 A34 1.89502 -0.00031 -0.00027 -0.00185 -0.00211 1.89291 A35 1.90067 -0.00025 -0.00042 -0.00023 -0.00065 1.90001 A36 1.90224 -0.00018 -0.00022 -0.00014 -0.00035 1.90189 A37 1.96621 0.00512 0.00106 0.01669 0.01775 1.98396 A38 1.88866 0.00158 0.00064 0.00771 0.00835 1.89701 D1 3.04212 0.00009 -0.00052 0.00424 0.00372 3.04584 D2 -0.95668 0.00011 0.00043 -0.00031 0.00012 -0.95656 D3 1.10758 -0.00012 0.00002 -0.00113 -0.00112 1.10647 D4 0.94203 0.00007 -0.00044 0.00381 0.00337 0.94541 D5 -3.05676 0.00009 0.00051 -0.00074 -0.00023 -3.05699 D6 -0.99250 -0.00014 0.00010 -0.00156 -0.00147 -0.99397 D7 -1.13775 0.00004 -0.00038 0.00316 0.00278 -1.13497 D8 1.14664 0.00006 0.00057 -0.00140 -0.00083 1.14581 D9 -3.07228 -0.00017 0.00015 -0.00222 -0.00206 -3.07434 D10 -2.72814 0.00021 -0.00037 0.02174 0.02137 -2.70677 D11 -0.70153 -0.00017 -0.00096 0.01705 0.01608 -0.68545 D12 1.45971 -0.00010 -0.00087 0.01839 0.01752 1.47723 D13 1.27862 0.00036 -0.00115 0.02801 0.02686 1.30549 D14 -2.97795 -0.00002 -0.00174 0.02331 0.02157 -2.95638 D15 -0.81671 0.00005 -0.00165 0.02466 0.02302 -0.79370 D16 -0.71984 0.00023 -0.00077 0.02371 0.02294 -0.69690 D17 1.30677 -0.00015 -0.00137 0.01902 0.01765 1.32442 D18 -2.81517 -0.00008 -0.00128 0.02037 0.01909 -2.79609 D19 1.05162 0.00001 -0.00034 0.00523 0.00490 1.05652 D20 -1.02650 0.00011 -0.00035 0.00689 0.00654 -1.01996 D21 -3.13002 0.00005 -0.00055 0.00633 0.00578 -3.12424 D22 -2.94290 -0.00027 0.00037 -0.00085 -0.00048 -2.94338 D23 1.26216 -0.00017 0.00035 0.00080 0.00115 1.26332 D24 -0.84135 -0.00023 0.00016 0.00024 0.00040 -0.84096 D25 -1.01584 0.00018 -0.00001 0.00660 0.00660 -1.00925 D26 -3.09397 0.00028 -0.00002 0.00826 0.00823 -3.08573 D27 1.08570 0.00021 -0.00022 0.00770 0.00748 1.09318 D28 -1.02509 -0.00002 0.00006 -0.00195 -0.00188 -1.02698 D29 -3.11247 0.00020 0.00026 -0.00160 -0.00134 -3.11382 D30 1.09498 -0.00020 -0.00002 -0.00504 -0.00506 1.08992 D31 1.02398 0.00013 0.00031 0.00208 0.00239 1.02637 D32 3.11565 -0.00013 0.00037 -0.00524 -0.00487 3.11078 D33 -1.04116 -0.00008 0.00062 0.00005 0.00068 -1.04048 D34 -1.07313 -0.00010 -0.00021 -0.00087 -0.00108 -1.07421 D35 1.01854 -0.00036 -0.00015 -0.00819 -0.00834 1.01020 D36 -3.13827 -0.00031 0.00010 -0.00290 -0.00279 -3.14107 D37 -3.09727 0.00045 0.00041 0.00544 0.00584 -3.09143 D38 -1.00561 0.00019 0.00048 -0.00188 -0.00141 -1.00702 D39 1.12077 0.00024 0.00072 0.00340 0.00413 1.12490 D40 -1.05974 0.00040 -0.00006 0.00417 0.00410 -1.05563 D41 3.13884 0.00033 0.00008 0.00262 0.00269 3.14153 D42 1.04424 0.00033 0.00009 0.00267 0.00275 1.04699 D43 1.03306 0.00003 0.00018 -0.00279 -0.00261 1.03045 D44 -1.05155 -0.00004 0.00032 -0.00433 -0.00402 -1.05557 D45 3.13704 -0.00004 0.00032 -0.00428 -0.00396 3.13308 D46 3.12755 -0.00032 -0.00022 -0.00572 -0.00594 3.12161 D47 1.04295 -0.00039 -0.00009 -0.00727 -0.00735 1.03560 D48 -1.05165 -0.00039 -0.00008 -0.00722 -0.00729 -1.05894 D49 -3.06622 -0.00012 -0.00015 -0.00175 -0.00190 -3.06812 D50 1.15255 -0.00014 -0.00007 -0.00130 -0.00138 1.15117 D51 -0.94014 0.00028 0.00029 0.00431 0.00461 -0.93553 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.057015 0.001800 NO RMS Displacement 0.017562 0.001200 NO Predicted change in Energy=-1.372770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.041979 1.733306 -0.587474 2 6 0 -1.068734 1.312721 -0.830444 3 1 0 -1.052114 1.048724 -1.887048 4 1 0 -0.295190 2.053535 -0.648784 5 6 0 -0.799940 0.091404 0.024703 6 6 0 0.490506 -0.645327 -0.340604 7 1 0 0.374666 -1.682714 -0.021222 8 1 0 0.603187 -0.653613 -1.426365 9 6 0 1.775688 -0.123729 0.282868 10 1 0 1.679956 -0.164473 1.373409 11 6 0 2.966121 -0.972473 -0.131078 12 1 0 2.837660 -2.004636 0.193855 13 1 0 3.885576 -0.594280 0.318639 14 1 0 3.081811 -0.958303 -1.214616 15 6 0 -0.929064 0.385361 1.506302 16 1 0 -1.939596 0.722085 1.726013 17 1 0 -0.234298 1.176041 1.784132 18 1 0 -0.715062 -0.500502 2.104035 19 8 0 -1.824313 -0.939398 -0.319060 20 8 0 -3.043799 -0.545086 -0.127725 21 8 0 1.952289 1.230645 -0.117009 22 1 0 2.792037 1.542317 0.218563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087719 0.000000 3 H 1.771265 1.089211 0.000000 4 H 1.776957 1.086359 1.765184 0.000000 5 C 2.147851 1.514973 2.152870 2.135021 0.000000 6 C 3.483148 2.550515 2.764232 2.827747 1.530187 7 H 4.222560 3.422116 3.602466 3.847349 2.128216 8 H 3.660331 2.648945 2.418719 2.956410 2.151607 9 C 4.333665 3.375439 3.752285 3.145948 2.597458 10 H 4.615130 3.820258 4.423419 3.593052 2.834495 11 C 5.710570 4.689487 4.828548 4.478939 3.916544 12 H 6.196253 5.226276 5.365026 5.195530 4.201681 13 H 6.432309 5.431596 5.652017 5.042384 4.744536 14 H 5.821623 4.746806 4.644315 4.560205 4.207825 15 C 2.727533 2.517914 3.459772 2.798035 1.515988 16 H 2.526909 2.764548 3.734773 3.180643 2.142669 17 H 3.033607 2.747904 3.763323 2.587042 2.142890 18 H 3.740966 3.467568 4.294467 3.778546 2.163603 19 O 2.694953 2.429908 2.647170 3.377067 1.493340 20 O 2.531024 2.801097 3.098751 3.818269 2.337361 21 O 4.053170 3.105207 3.491786 2.451754 2.982067 22 H 4.904476 4.007329 4.410751 3.247246 3.878792 6 7 8 9 10 6 C 0.000000 7 H 1.091602 0.000000 8 H 1.091623 1.756615 0.000000 9 C 1.520682 2.117963 2.139395 0.000000 10 H 2.140993 2.440048 3.039313 1.095493 0.000000 11 C 2.505912 2.689266 2.713466 1.519490 2.137888 12 H 2.764506 2.493237 3.072986 2.161832 2.473424 13 H 3.458859 3.691434 3.717881 2.162019 2.482344 14 H 2.752583 3.045915 2.506242 2.155210 3.048481 15 C 2.547266 2.882703 3.468111 3.011918 2.669638 16 H 3.470752 3.767187 4.277356 4.074482 3.743190 17 H 2.890887 3.435494 3.788971 2.825463 2.372770 18 H 2.729583 2.664929 3.771596 3.108446 2.526428 19 O 2.333523 2.340243 2.683385 3.740005 3.967979 20 O 3.542129 3.604364 3.872822 4.855263 4.971129 21 O 2.388740 3.314474 2.661751 1.423173 2.059579 22 H 3.224206 4.037574 3.509838 1.952642 2.341693 11 12 13 14 15 11 C 0.000000 12 H 1.089699 0.000000 13 H 1.091179 1.761478 0.000000 14 H 1.089789 1.771500 1.769018 0.000000 15 C 4.438152 4.650033 5.054800 5.029508 0.000000 16 H 5.512384 5.710051 6.135646 6.056859 1.087580 17 H 4.304280 4.699213 4.717527 4.954240 1.088606 18 H 4.332389 4.305001 4.935818 5.063523 1.089878 19 O 4.794235 4.809553 5.755745 4.987227 2.426603 20 O 6.025098 6.068381 6.943911 6.234996 2.829819 21 O 2.425239 3.368614 2.694019 2.696675 3.413480 22 H 2.544941 3.547333 2.402268 2.896735 4.104073 16 17 18 19 20 16 H 0.000000 17 H 1.765643 0.000000 18 H 1.771188 1.773208 0.000000 19 O 2.637448 3.380332 2.700824 0.000000 20 O 2.502265 3.809300 3.225795 1.295853 0.000000 21 O 4.336144 2.898014 3.878746 4.360349 5.302286 22 H 5.033244 3.426933 4.475249 5.268647 6.207588 21 22 21 O 0.000000 22 H 0.956516 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.045759 1.728172 -0.609149 2 6 0 -1.073495 1.303971 -0.849749 3 1 0 -1.059917 1.027525 -1.903208 4 1 0 -0.298895 2.046253 -0.678907 5 6 0 -0.803346 0.092603 0.019014 6 6 0 0.485546 -0.649418 -0.341036 7 1 0 0.369764 -1.682875 -0.009137 8 1 0 0.595303 -0.670592 -1.426921 9 6 0 1.772800 -0.121539 0.272800 10 1 0 1.679967 -0.149349 1.363998 11 6 0 2.961462 -0.976058 -0.134297 12 1 0 2.833078 -2.004216 0.203124 13 1 0 3.882413 -0.593328 0.308466 14 1 0 3.074251 -0.974754 -1.218233 15 6 0 -0.928262 0.404107 1.497386 16 1 0 -1.937940 0.744208 1.715816 17 1 0 -0.232142 1.197449 1.764013 18 1 0 -0.713337 -0.474821 2.104945 19 8 0 -1.829433 -0.941356 -0.309828 20 8 0 -3.048096 -0.543839 -0.119890 21 8 0 1.949370 1.227886 -0.143488 22 1 0 2.790257 1.542818 0.186137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0811547 0.9103626 0.8457220 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.4411685663 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.4262139999 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008149 -0.000440 0.000308 Ang= 0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050597389 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000306338 0.000267448 0.000056911 2 6 0.000293084 0.000022760 -0.000110132 3 1 -0.000051998 -0.000057691 -0.000325726 4 1 0.000438841 0.000434233 0.000092316 5 6 -0.000944339 -0.001098770 -0.000100578 6 6 0.000068697 0.000216239 -0.000098107 7 1 0.000036162 -0.000295773 0.000067156 8 1 -0.000018800 -0.000066839 -0.000417592 9 6 -0.000014704 0.001061448 0.000150256 10 1 -0.000145824 -0.000077496 0.000541462 11 6 -0.000101572 -0.000359758 -0.000139776 12 1 0.000037271 -0.000335052 0.000060196 13 1 0.000180848 0.000150502 0.000115253 14 1 0.000142515 -0.000055289 -0.000403404 15 6 0.000162095 0.000187417 0.000229518 16 1 -0.000365286 0.000061209 0.000082725 17 1 0.000278478 0.000172597 0.000097448 18 1 -0.000000142 -0.000221554 0.000221990 19 8 0.000443964 0.000005525 0.000006588 20 8 0.000582328 0.000275753 0.000014416 21 8 -0.001388231 -0.000639845 -0.000400212 22 1 0.000672950 0.000352934 0.000259289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388231 RMS 0.000378197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343987 RMS 0.000322836 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-04 DEPred=-1.37D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 5.7742D-01 2.2487D-01 Trust test= 7.62D-01 RLast= 7.50D-02 DXMaxT set to 3.43D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00254 0.00360 0.00364 0.00419 Eigenvalues --- 0.00430 0.01202 0.03113 0.03353 0.04520 Eigenvalues --- 0.04783 0.04929 0.05580 0.05604 0.05611 Eigenvalues --- 0.05700 0.05810 0.05816 0.06322 0.06986 Eigenvalues --- 0.07202 0.08936 0.12641 0.15549 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16047 0.16231 0.16945 Eigenvalues --- 0.17085 0.19853 0.22761 0.25672 0.28118 Eigenvalues --- 0.29238 0.29485 0.29807 0.30300 0.33589 Eigenvalues --- 0.33901 0.33944 0.34005 0.34079 0.34103 Eigenvalues --- 0.34157 0.34218 0.34310 0.34376 0.34433 Eigenvalues --- 0.35466 0.37709 0.40669 0.53256 0.56108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22357697D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81486 0.18514 Iteration 1 RMS(Cart)= 0.02150713 RMS(Int)= 0.00013755 Iteration 2 RMS(Cart)= 0.00022593 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 0.00039 0.00019 0.00039 0.00058 2.05607 R2 2.05831 0.00033 0.00014 0.00035 0.00049 2.05881 R3 2.05292 0.00062 0.00027 0.00076 0.00103 2.05395 R4 2.86288 0.00063 -0.00056 0.00265 0.00209 2.86498 R5 2.89163 -0.00036 -0.00133 0.00155 0.00021 2.89185 R6 2.86480 0.00065 -0.00070 0.00299 0.00229 2.86709 R7 2.82200 -0.00090 0.00097 -0.00474 -0.00377 2.81824 R8 2.06283 0.00030 0.00017 0.00023 0.00040 2.06323 R9 2.06287 0.00041 0.00015 0.00056 0.00070 2.06357 R10 2.87367 -0.00041 -0.00075 0.00023 -0.00052 2.87316 R11 2.07018 0.00056 0.00011 0.00099 0.00110 2.07128 R12 2.87142 0.00064 -0.00037 0.00228 0.00191 2.87333 R13 2.68941 -0.00032 0.00059 -0.00215 -0.00155 2.68785 R14 2.05923 0.00033 0.00021 0.00021 0.00042 2.05965 R15 2.06203 0.00025 0.00015 0.00016 0.00031 2.06234 R16 2.05940 0.00041 0.00017 0.00050 0.00067 2.06007 R17 2.05523 0.00038 0.00022 0.00029 0.00051 2.05574 R18 2.05717 0.00033 0.00027 0.00009 0.00036 2.05753 R19 2.05957 0.00030 0.00014 0.00029 0.00043 2.06000 R20 2.44881 -0.00046 0.00146 -0.00406 -0.00260 2.44621 R21 1.80755 0.00080 0.00042 0.00006 0.00048 1.80804 A1 1.90082 -0.00007 0.00016 -0.00053 -0.00037 1.90045 A2 1.91355 -0.00008 0.00033 -0.00119 -0.00086 1.91269 A3 1.92238 0.00015 -0.00018 0.00110 0.00092 1.92330 A4 1.89297 -0.00001 0.00012 -0.00030 -0.00018 1.89279 A5 1.92780 0.00003 -0.00023 0.00066 0.00042 1.92822 A6 1.90606 -0.00002 -0.00019 0.00022 0.00003 1.90609 A7 1.98560 -0.00038 0.00048 -0.00438 -0.00390 1.98170 A8 1.96084 0.00001 0.00051 -0.00172 -0.00122 1.95962 A9 1.88055 0.00020 0.00006 0.00214 0.00221 1.88276 A10 1.98068 0.00018 -0.00018 0.00010 -0.00008 1.98060 A11 1.76318 0.00003 -0.00098 0.00298 0.00200 1.76518 A12 1.87590 -0.00001 -0.00009 0.00204 0.00196 1.87786 A13 1.87361 0.00048 0.00041 0.00233 0.00274 1.87636 A14 1.90515 0.00033 0.00017 -0.00083 -0.00067 1.90448 A15 2.03723 -0.00134 -0.00214 -0.00087 -0.00302 2.03421 A16 1.86999 -0.00022 0.00057 -0.00058 -0.00001 1.86999 A17 1.87098 0.00043 0.00029 0.00225 0.00255 1.87353 A18 1.89986 0.00038 0.00090 -0.00216 -0.00127 1.89859 A19 1.89814 0.00015 0.00070 -0.00110 -0.00040 1.89774 A20 1.93781 0.00002 -0.00027 -0.00009 -0.00036 1.93745 A21 1.89241 -0.00074 -0.00134 -0.00196 -0.00329 1.88911 A22 1.89535 -0.00006 0.00086 -0.00013 0.00073 1.89608 A23 1.90281 0.00008 0.00004 0.00110 0.00114 1.90395 A24 1.93671 0.00056 0.00002 0.00215 0.00217 1.93889 A25 1.93423 0.00012 -0.00012 0.00093 0.00081 1.93505 A26 1.93294 -0.00016 -0.00050 0.00008 -0.00042 1.93252 A27 1.92492 0.00017 0.00024 0.00034 0.00057 1.92549 A28 1.88045 0.00000 0.00011 -0.00031 -0.00020 1.88026 A29 1.89790 -0.00011 0.00013 -0.00048 -0.00035 1.89756 A30 1.89211 -0.00003 0.00014 -0.00062 -0.00047 1.89164 A31 1.91411 -0.00002 -0.00021 0.00037 0.00015 1.91426 A32 1.91336 -0.00001 -0.00007 0.00014 0.00007 1.91343 A33 1.94085 0.00009 -0.00027 0.00083 0.00056 1.94141 A34 1.89291 0.00005 0.00039 -0.00029 0.00010 1.89300 A35 1.90001 -0.00006 0.00012 -0.00071 -0.00059 1.89943 A36 1.90189 -0.00005 0.00007 -0.00038 -0.00031 1.90158 A37 1.98396 -0.00109 -0.00329 0.00333 0.00004 1.98400 A38 1.89701 0.00017 -0.00155 0.00405 0.00250 1.89951 D1 3.04584 0.00005 -0.00069 0.00798 0.00729 3.05313 D2 -0.95656 -0.00003 -0.00002 0.00249 0.00247 -0.95409 D3 1.10647 0.00010 0.00021 0.00536 0.00557 1.11203 D4 0.94541 0.00003 -0.00062 0.00750 0.00688 0.95228 D5 -3.05699 -0.00005 0.00004 0.00201 0.00206 -3.05494 D6 -0.99397 0.00007 0.00027 0.00488 0.00516 -0.98881 D7 -1.13497 0.00003 -0.00051 0.00734 0.00682 -1.12815 D8 1.14581 -0.00005 0.00015 0.00185 0.00200 1.14781 D9 -3.07434 0.00008 0.00038 0.00472 0.00510 -3.06924 D10 -2.70677 -0.00022 -0.00396 -0.02620 -0.03016 -2.73693 D11 -0.68545 -0.00005 -0.00298 -0.02606 -0.02904 -0.71449 D12 1.47723 -0.00027 -0.00324 -0.03033 -0.03358 1.44365 D13 1.30549 -0.00005 -0.00497 -0.01971 -0.02468 1.28080 D14 -2.95638 0.00012 -0.00399 -0.01956 -0.02356 -2.97994 D15 -0.79370 -0.00010 -0.00426 -0.02384 -0.02810 -0.82180 D16 -0.69690 -0.00013 -0.00425 -0.02382 -0.02807 -0.72497 D17 1.32442 0.00004 -0.00327 -0.02368 -0.02695 1.29747 D18 -2.79609 -0.00018 -0.00353 -0.02795 -0.03149 -2.82757 D19 1.05652 0.00021 -0.00091 0.00175 0.00084 1.05737 D20 -1.01996 0.00017 -0.00121 0.00180 0.00059 -1.01937 D21 -3.12424 0.00018 -0.00107 0.00164 0.00057 -3.12366 D22 -2.94338 -0.00015 0.00009 -0.00600 -0.00591 -2.94929 D23 1.26332 -0.00020 -0.00021 -0.00595 -0.00616 1.25716 D24 -0.84096 -0.00019 -0.00007 -0.00611 -0.00618 -0.84714 D25 -1.00925 -0.00004 -0.00122 -0.00118 -0.00240 -1.01165 D26 -3.08573 -0.00008 -0.00152 -0.00113 -0.00265 -3.08839 D27 1.09318 -0.00007 -0.00138 -0.00129 -0.00267 1.09051 D28 -1.02698 -0.00011 0.00035 0.01446 0.01481 -1.01217 D29 -3.11382 0.00023 0.00025 0.01709 0.01734 -3.09648 D30 1.08992 0.00002 0.00094 0.01477 0.01571 1.10562 D31 1.02637 0.00006 -0.00044 0.01165 0.01120 1.03757 D32 3.11078 0.00008 0.00090 0.01073 0.01163 3.12241 D33 -1.04048 0.00030 -0.00013 0.01206 0.01193 -1.02855 D34 -1.07421 -0.00002 0.00020 0.00748 0.00768 -1.06654 D35 1.01020 0.00001 0.00154 0.00656 0.00811 1.01831 D36 -3.14107 0.00022 0.00052 0.00789 0.00840 -3.13266 D37 -3.09143 -0.00018 -0.00108 0.00806 0.00699 -3.08445 D38 -1.00702 -0.00016 0.00026 0.00715 0.00741 -0.99961 D39 1.12490 0.00006 -0.00076 0.00847 0.00771 1.13261 D40 -1.05563 -0.00026 -0.00076 -0.00120 -0.00196 -1.05759 D41 3.14153 -0.00024 -0.00050 -0.00147 -0.00197 3.13957 D42 1.04699 -0.00021 -0.00051 -0.00097 -0.00148 1.04551 D43 1.03045 -0.00011 0.00048 -0.00269 -0.00221 1.02825 D44 -1.05557 -0.00009 0.00074 -0.00296 -0.00222 -1.05778 D45 3.13308 -0.00006 0.00073 -0.00246 -0.00173 3.13135 D46 3.12161 0.00029 0.00110 -0.00011 0.00099 3.12260 D47 1.03560 0.00031 0.00136 -0.00038 0.00098 1.03657 D48 -1.05894 0.00034 0.00135 0.00011 0.00146 -1.05748 D49 -3.06812 -0.00004 0.00035 -0.00134 -0.00099 -3.06911 D50 1.15117 0.00016 0.00025 0.00047 0.00073 1.15190 D51 -0.93553 -0.00016 -0.00085 -0.00138 -0.00224 -0.93777 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.066654 0.001800 NO RMS Displacement 0.021522 0.001200 NO Predicted change in Energy=-3.424558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.017307 1.747962 -0.582358 2 6 0 -1.048320 1.314357 -0.820792 3 1 0 -1.028430 1.055709 -1.878931 4 1 0 -0.265703 2.044147 -0.630320 5 6 0 -0.801460 0.084444 0.030605 6 6 0 0.487409 -0.658562 -0.327966 7 1 0 0.375875 -1.691091 0.008930 8 1 0 0.594981 -0.684307 -1.414346 9 6 0 1.773437 -0.120248 0.278658 10 1 0 1.686725 -0.149743 1.370900 11 6 0 2.967489 -0.964890 -0.136974 12 1 0 2.851491 -1.994408 0.201499 13 1 0 3.888075 -0.573353 0.299198 14 1 0 3.073224 -0.963077 -1.221976 15 6 0 -0.939609 0.374216 1.513454 16 1 0 -1.948185 0.721865 1.726380 17 1 0 -0.237801 1.155625 1.800413 18 1 0 -0.741175 -0.516374 2.109949 19 8 0 -1.830274 -0.934123 -0.327416 20 8 0 -3.047007 -0.523999 -0.162996 21 8 0 1.931519 1.230148 -0.139097 22 1 0 2.770451 1.557307 0.184278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088025 0.000000 3 H 1.771494 1.089473 0.000000 4 H 1.777117 1.086905 1.765727 0.000000 5 C 2.149721 1.516081 2.154344 2.136420 0.000000 6 C 3.482768 2.548283 2.764414 2.821919 1.530299 7 H 4.231315 3.427752 3.616766 3.843470 2.130519 8 H 3.664995 2.654695 2.424656 2.966468 2.151491 9 C 4.312923 3.351000 3.726731 3.109492 2.594904 10 H 4.597429 3.798364 4.403019 3.553872 2.835894 11 C 5.692637 4.667900 4.804643 4.444234 3.915885 12 H 6.190715 5.215508 5.355855 5.169017 4.206528 13 H 6.406183 5.402391 5.618728 4.996917 4.743056 14 H 5.802788 4.725969 4.618512 4.532315 4.204692 15 C 2.727827 2.518807 3.461300 2.799747 1.517199 16 H 2.527434 2.765662 3.735728 3.183270 2.144046 17 H 3.032343 2.748245 3.764658 2.588187 2.144145 18 H 3.742225 3.469172 4.297106 3.780398 2.165245 19 O 2.700658 2.431158 2.647562 3.377828 1.491347 20 O 2.529417 2.794100 3.084568 3.814370 2.334559 21 O 4.007224 3.057980 3.437840 2.394092 2.968267 22 H 4.852495 3.956287 4.352002 3.181008 3.866715 6 7 8 9 10 6 C 0.000000 7 H 1.091812 0.000000 8 H 1.091996 1.757081 0.000000 9 C 1.520409 2.119783 2.138501 0.000000 10 H 2.140888 2.439066 3.038957 1.096075 0.000000 11 C 2.506214 2.695388 2.709095 1.520503 2.139744 12 H 2.766533 2.501552 3.069064 2.163476 2.475271 13 H 3.459064 3.697181 3.713894 2.162734 2.484740 14 H 2.752894 3.053003 2.501281 2.156783 3.050721 15 C 2.548301 2.873949 3.470944 3.021561 2.681880 16 H 3.472468 3.764737 4.278922 4.081118 3.754815 17 H 2.889152 3.419035 3.796519 2.826423 2.364797 18 H 2.733691 2.653685 3.772820 3.135891 2.564237 19 O 2.334007 2.356527 2.669398 3.743855 3.983567 20 O 3.540821 3.620466 3.854303 4.857443 4.990102 21 O 2.385027 3.312941 2.660401 1.422350 2.060125 22 H 3.222538 4.039410 3.509003 1.953749 2.344473 11 12 13 14 15 11 C 0.000000 12 H 1.089920 0.000000 13 H 1.091341 1.761660 0.000000 14 H 1.090144 1.771748 1.769134 0.000000 15 C 4.447755 4.658760 5.067429 5.037237 0.000000 16 H 5.520967 5.721913 6.146248 6.061879 1.087852 17 H 4.303944 4.692862 4.718672 4.958490 1.088797 18 H 4.359360 4.328281 4.971119 5.084379 1.090107 19 O 4.801639 4.829376 5.763880 4.984513 2.427723 20 O 6.030689 6.089929 6.950642 6.226673 2.838733 21 O 2.427227 3.370477 2.696819 2.699325 3.421538 22 H 2.550197 3.552681 2.408735 2.901992 4.114724 16 17 18 19 20 16 H 0.000000 17 H 1.766081 0.000000 18 H 1.771224 1.773352 0.000000 19 O 2.640886 3.380928 2.702110 0.000000 20 O 2.515816 3.816772 3.237777 1.294478 0.000000 21 O 4.334796 2.910877 3.905361 4.344033 5.278572 22 H 5.034041 3.438433 4.509976 5.256969 6.188316 21 22 21 O 0.000000 22 H 0.956771 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.019812 1.742166 -0.593866 2 6 0 -1.051357 1.306712 -0.831090 3 1 0 -1.033969 1.039496 -1.887142 4 1 0 -0.268354 2.038078 -0.648409 5 6 0 -0.802354 0.083760 0.029658 6 6 0 0.485723 -0.662036 -0.325954 7 1 0 0.375087 -1.691808 0.019566 8 1 0 0.590704 -0.696580 -1.412344 9 6 0 1.773147 -0.118730 0.273214 10 1 0 1.689044 -0.139376 1.365863 11 6 0 2.966280 -0.966628 -0.138407 12 1 0 2.851184 -1.993376 0.208677 13 1 0 3.887869 -0.571503 0.292377 14 1 0 3.069425 -0.973604 -1.223638 15 6 0 -0.936989 0.385534 1.510435 16 1 0 -1.945085 0.734825 1.722943 17 1 0 -0.234569 1.169294 1.789373 18 1 0 -0.737051 -0.500177 2.113654 19 8 0 -1.831927 -0.937750 -0.317637 20 8 0 -3.048301 -0.526394 -0.153643 21 8 0 1.930108 1.228246 -0.155851 22 1 0 2.769780 1.558076 0.162857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0853366 0.9118299 0.8480683 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.7323876671 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.7174247300 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002659 0.000922 0.000056 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050602016 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000210256 0.000000408 -0.000017859 2 6 -0.000095919 0.000397199 0.000100396 3 1 -0.000016156 -0.000080128 -0.000141903 4 1 -0.000113383 -0.000100324 -0.000037902 5 6 -0.000271771 0.000065415 -0.000360803 6 6 -0.000346631 -0.000074266 -0.000162901 7 1 0.000030801 -0.000172199 0.000081775 8 1 -0.000203418 -0.000024649 -0.000218315 9 6 -0.000055015 0.000301383 0.000343705 10 1 0.000024120 -0.000013957 0.000250785 11 6 -0.000142274 0.000022035 -0.000048913 12 1 -0.000065611 -0.000148324 0.000060511 13 1 0.000108023 0.000105115 0.000090234 14 1 0.000027384 0.000000757 -0.000172338 15 6 0.000120881 -0.000141216 -0.000138697 16 1 -0.000247818 0.000056486 -0.000009564 17 1 0.000115137 0.000134334 0.000048146 18 1 0.000058611 -0.000160462 0.000072374 19 8 0.001709537 -0.000659697 -0.000191292 20 8 -0.000832028 0.000630581 0.000425841 21 8 -0.000122540 -0.000204229 -0.000194995 22 1 0.000528326 0.000065739 0.000221716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709537 RMS 0.000312121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036526 RMS 0.000244798 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.63D-06 DEPred=-3.42D-05 R= 1.35D-01 Trust test= 1.35D-01 RLast= 9.70D-02 DXMaxT set to 3.43D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00317 0.00363 0.00411 0.00421 Eigenvalues --- 0.00486 0.01203 0.03209 0.03691 0.04552 Eigenvalues --- 0.04768 0.04936 0.05575 0.05602 0.05608 Eigenvalues --- 0.05705 0.05808 0.05815 0.06332 0.07114 Eigenvalues --- 0.07496 0.08935 0.12707 0.14876 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16070 0.16329 0.17032 Eigenvalues --- 0.17755 0.20145 0.21715 0.25004 0.27598 Eigenvalues --- 0.29305 0.29543 0.29914 0.30814 0.33549 Eigenvalues --- 0.33908 0.33950 0.33995 0.34079 0.34110 Eigenvalues --- 0.34153 0.34219 0.34313 0.34376 0.34599 Eigenvalues --- 0.34833 0.37998 0.40893 0.53816 0.56912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.35635811D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49710 0.44039 0.06251 Iteration 1 RMS(Cart)= 0.01317926 RMS(Int)= 0.00008325 Iteration 2 RMS(Cart)= 0.00011024 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 0.00018 -0.00023 0.00071 0.00048 2.05655 R2 2.05881 0.00016 -0.00020 0.00063 0.00043 2.05923 R3 2.05395 -0.00015 -0.00043 0.00058 0.00015 2.05410 R4 2.86498 0.00031 -0.00124 0.00228 0.00104 2.86602 R5 2.89185 -0.00017 -0.00056 0.00033 -0.00022 2.89162 R6 2.86709 -0.00005 -0.00139 0.00191 0.00052 2.86761 R7 2.81824 -0.00064 0.00222 -0.00366 -0.00144 2.81680 R8 2.06323 0.00018 -0.00014 0.00059 0.00044 2.06367 R9 2.06357 0.00020 -0.00030 0.00083 0.00052 2.06410 R10 2.87316 0.00052 0.00001 0.00074 0.00075 2.87391 R11 2.07128 0.00025 -0.00052 0.00120 0.00068 2.07196 R12 2.87333 -0.00003 -0.00109 0.00160 0.00052 2.87385 R13 2.68785 -0.00010 0.00098 -0.00120 -0.00022 2.68764 R14 2.05965 0.00017 -0.00014 0.00058 0.00044 2.06009 R15 2.06234 0.00016 -0.00010 0.00051 0.00040 2.06274 R16 2.06007 0.00017 -0.00028 0.00077 0.00049 2.06056 R17 2.05574 0.00025 -0.00018 0.00074 0.00056 2.05630 R18 2.05753 0.00018 -0.00009 0.00053 0.00044 2.05797 R19 2.06000 0.00018 -0.00017 0.00061 0.00044 2.06045 R20 2.44621 0.00104 0.00180 -0.00118 0.00062 2.44683 R21 1.80804 0.00056 -0.00010 0.00092 0.00082 1.80886 A1 1.90045 0.00000 0.00024 -0.00056 -0.00032 1.90013 A2 1.91269 0.00003 0.00054 -0.00044 0.00011 1.91280 A3 1.92330 -0.00002 -0.00052 0.00066 0.00013 1.92343 A4 1.89279 0.00002 0.00013 -0.00010 0.00003 1.89283 A5 1.92822 -0.00007 -0.00029 0.00008 -0.00021 1.92801 A6 1.90609 0.00005 -0.00008 0.00033 0.00025 1.90634 A7 1.98170 0.00054 0.00212 -0.00060 0.00152 1.98322 A8 1.95962 -0.00012 0.00079 -0.00055 0.00024 1.95985 A9 1.88276 0.00001 -0.00109 0.00162 0.00053 1.88329 A10 1.98060 -0.00025 -0.00002 -0.00054 -0.00055 1.98005 A11 1.76518 -0.00027 -0.00134 -0.00008 -0.00142 1.76376 A12 1.87786 0.00006 -0.00101 0.00045 -0.00057 1.87729 A13 1.87636 -0.00014 -0.00124 0.00030 -0.00094 1.87542 A14 1.90448 -0.00024 0.00039 0.00002 0.00041 1.90489 A15 2.03421 0.00045 0.00079 -0.00063 0.00017 2.03438 A16 1.86999 0.00006 0.00019 -0.00044 -0.00025 1.86974 A17 1.87353 -0.00035 -0.00118 -0.00043 -0.00161 1.87192 A18 1.89859 0.00019 0.00094 0.00114 0.00208 1.90068 A19 1.89774 0.00000 0.00044 -0.00035 0.00009 1.89783 A20 1.93745 -0.00038 0.00009 -0.00110 -0.00101 1.93644 A21 1.88911 0.00059 0.00120 -0.00033 0.00087 1.88998 A22 1.89608 0.00012 -0.00008 -0.00012 -0.00020 1.89588 A23 1.90395 -0.00006 -0.00056 0.00107 0.00052 1.90446 A24 1.93889 -0.00026 -0.00109 0.00085 -0.00023 1.93865 A25 1.93505 -0.00006 -0.00045 0.00047 0.00002 1.93507 A26 1.93252 -0.00008 0.00004 -0.00043 -0.00039 1.93213 A27 1.92549 0.00004 -0.00021 0.00055 0.00034 1.92583 A28 1.88026 0.00006 0.00014 -0.00007 0.00006 1.88032 A29 1.89756 0.00002 0.00022 -0.00022 0.00000 1.89756 A30 1.89164 0.00002 0.00029 -0.00033 -0.00004 1.89160 A31 1.91426 -0.00009 -0.00015 -0.00008 -0.00023 1.91403 A32 1.91343 0.00002 -0.00006 0.00020 0.00015 1.91357 A33 1.94141 -0.00004 -0.00037 0.00039 0.00001 1.94143 A34 1.89300 0.00003 0.00008 0.00009 0.00017 1.89317 A35 1.89943 0.00005 0.00034 -0.00040 -0.00006 1.89937 A36 1.90158 0.00001 0.00018 -0.00021 -0.00003 1.90155 A37 1.98400 -0.00100 -0.00113 -0.00105 -0.00218 1.98182 A38 1.89951 -0.00024 -0.00178 0.00152 -0.00026 1.89925 D1 3.05313 -0.00008 -0.00390 0.00265 -0.00125 3.05188 D2 -0.95409 -0.00005 -0.00125 0.00083 -0.00042 -0.95451 D3 1.11203 -0.00004 -0.00273 0.00209 -0.00064 1.11140 D4 0.95228 -0.00001 -0.00367 0.00287 -0.00080 0.95148 D5 -3.05494 0.00001 -0.00102 0.00105 0.00002 -3.05491 D6 -0.98881 0.00003 -0.00250 0.00231 -0.00019 -0.98900 D7 -1.12815 -0.00002 -0.00360 0.00273 -0.00087 -1.12902 D8 1.14781 0.00001 -0.00095 0.00091 -0.00005 1.14777 D9 -3.06924 0.00002 -0.00244 0.00218 -0.00026 -3.06951 D10 -2.73693 0.00008 0.01383 0.00198 0.01581 -2.72112 D11 -0.71449 -0.00005 0.01360 0.00163 0.01523 -0.69926 D12 1.44365 0.00034 0.01579 0.00271 0.01850 1.46215 D13 1.28080 -0.00002 0.01073 0.00383 0.01456 1.29537 D14 -2.97994 -0.00015 0.01050 0.00348 0.01398 -2.96595 D15 -0.82180 0.00024 0.01269 0.00456 0.01726 -0.80454 D16 -0.72497 0.00016 0.01268 0.00358 0.01626 -0.70871 D17 1.29747 0.00004 0.01245 0.00323 0.01568 1.31315 D18 -2.82757 0.00043 0.01464 0.00431 0.01895 -2.80862 D19 1.05737 -0.00014 -0.00073 0.00057 -0.00016 1.05721 D20 -1.01937 -0.00014 -0.00071 0.00039 -0.00031 -1.01968 D21 -3.12366 -0.00015 -0.00065 0.00027 -0.00038 -3.12404 D22 -2.94929 0.00030 0.00300 -0.00128 0.00172 -2.94757 D23 1.25716 0.00029 0.00303 -0.00146 0.00157 1.25872 D24 -0.84714 0.00029 0.00308 -0.00158 0.00150 -0.84564 D25 -1.01165 -0.00012 0.00080 -0.00139 -0.00059 -1.01224 D26 -3.08839 -0.00012 0.00082 -0.00156 -0.00074 -3.08913 D27 1.09051 -0.00013 0.00088 -0.00169 -0.00081 1.08970 D28 -1.01217 0.00007 -0.00733 -0.01409 -0.02142 -1.03359 D29 -3.09648 -0.00042 -0.00864 -0.01403 -0.02267 -3.11915 D30 1.10562 -0.00003 -0.00758 -0.01357 -0.02116 1.08447 D31 1.03757 -0.00006 -0.00578 -0.00080 -0.00658 1.03100 D32 3.12241 -0.00014 -0.00554 -0.00184 -0.00738 3.11503 D33 -1.02855 -0.00031 -0.00604 -0.00169 -0.00774 -1.03629 D34 -1.06654 0.00010 -0.00379 -0.00045 -0.00425 -1.07078 D35 1.01831 0.00002 -0.00356 -0.00149 -0.00505 1.01326 D36 -3.13266 -0.00016 -0.00405 -0.00135 -0.00540 -3.13807 D37 -3.08445 0.00012 -0.00388 -0.00029 -0.00417 -3.08861 D38 -0.99961 0.00003 -0.00364 -0.00133 -0.00497 -1.00458 D39 1.13261 -0.00014 -0.00414 -0.00119 -0.00532 1.12729 D40 -1.05759 0.00015 0.00073 -0.00022 0.00050 -1.05709 D41 3.13957 0.00017 0.00082 -0.00016 0.00066 3.14023 D42 1.04551 0.00016 0.00057 0.00017 0.00074 1.04626 D43 1.02825 0.00000 0.00127 -0.00140 -0.00013 1.02812 D44 -1.05778 0.00001 0.00137 -0.00133 0.00003 -1.05775 D45 3.13135 0.00001 0.00112 -0.00101 0.00011 3.13146 D46 3.12260 -0.00016 -0.00013 0.00037 0.00024 3.12284 D47 1.03657 -0.00015 -0.00003 0.00043 0.00040 1.03698 D48 -1.05748 -0.00015 -0.00028 0.00076 0.00048 -1.05700 D49 -3.06911 0.00020 0.00062 0.00036 0.00098 -3.06813 D50 1.15190 -0.00010 -0.00028 0.00037 0.00009 1.15199 D51 -0.93777 -0.00005 0.00084 -0.00069 0.00015 -0.93763 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.062702 0.001800 NO RMS Displacement 0.013185 0.001200 NO Predicted change in Energy=-2.200568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.028991 1.743842 -0.585894 2 6 0 -1.058565 1.314813 -0.827889 3 1 0 -1.042584 1.053673 -1.885715 4 1 0 -0.278916 2.049332 -0.643050 5 6 0 -0.800944 0.087630 0.025236 6 6 0 0.488872 -0.651592 -0.337227 7 1 0 0.375465 -1.687526 -0.010812 8 1 0 0.599644 -0.666968 -1.423761 9 6 0 1.773151 -0.121759 0.281442 10 1 0 1.679445 -0.158525 1.373247 11 6 0 2.966098 -0.969286 -0.132487 12 1 0 2.843180 -2.000753 0.198265 13 1 0 3.885643 -0.584751 0.312553 14 1 0 3.079185 -0.960610 -1.216976 15 6 0 -0.933145 0.379641 1.508468 16 1 0 -1.942725 0.722659 1.725606 17 1 0 -0.233675 1.165205 1.790633 18 1 0 -0.727379 -0.509007 2.105804 19 8 0 -1.825542 -0.936934 -0.324501 20 8 0 -3.042287 -0.539254 -0.129816 21 8 0 1.940274 1.230442 -0.126451 22 1 0 2.779205 1.551331 0.204414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088281 0.000000 3 H 1.771684 1.089699 0.000000 4 H 1.777457 1.086985 1.765996 0.000000 5 C 2.150492 1.516630 2.154846 2.137146 0.000000 6 C 3.484189 2.549913 2.766062 2.824538 1.530181 7 H 4.229234 3.426090 3.611135 3.846043 2.129887 8 H 3.663844 2.651825 2.422999 2.959673 2.151896 9 C 4.323081 3.363476 3.742536 3.127187 2.595275 10 H 4.605403 3.809517 4.415846 3.574250 2.833735 11 C 5.702417 4.679595 4.820343 4.461260 3.915681 12 H 6.194752 5.222029 5.363922 5.182517 4.203680 13 H 6.419693 5.417947 5.639525 5.019474 4.743284 14 H 5.814274 4.738133 4.636111 4.545985 4.206815 15 C 2.729153 2.519691 3.462192 2.800877 1.517473 16 H 2.528495 2.766355 3.736504 3.184156 2.144338 17 H 3.034117 2.749452 3.765940 2.589699 2.144665 18 H 3.743630 3.470239 4.298086 3.781853 2.165676 19 O 2.701163 2.431464 2.648194 3.378063 1.490587 20 O 2.539155 2.803574 3.101518 3.821048 2.332519 21 O 4.028615 3.080937 3.467521 2.421211 2.973769 22 H 4.876515 3.981214 4.384333 3.212212 3.871949 6 7 8 9 10 6 C 0.000000 7 H 1.092047 0.000000 8 H 1.092274 1.757333 0.000000 9 C 1.520805 2.119095 2.140582 0.000000 10 H 2.141565 2.440046 3.041009 1.096436 0.000000 11 C 2.505893 2.691106 2.712727 1.520777 2.140104 12 H 2.765819 2.496285 3.073012 2.163909 2.475615 13 H 3.459008 3.693511 3.717437 2.162857 2.484764 14 H 2.753029 3.048498 2.505415 2.157464 3.051535 15 C 2.547972 2.879905 3.470274 3.013475 2.670867 16 H 3.472248 3.768042 4.279394 4.075094 3.744430 17 H 2.889743 3.428458 3.792572 2.821574 2.363577 18 H 2.732763 2.661810 3.774091 3.119440 2.540133 19 O 2.331972 2.346534 2.676338 3.739288 3.971549 20 O 3.539028 3.607453 3.867075 4.850967 4.969799 21 O 2.386011 3.313086 2.660915 1.422236 2.060669 22 H 3.223642 4.039118 3.510312 1.953792 2.345048 11 12 13 14 15 11 C 0.000000 12 H 1.090152 0.000000 13 H 1.091554 1.762060 0.000000 14 H 1.090404 1.772147 1.769493 0.000000 15 C 4.440319 4.652262 5.057764 5.032207 0.000000 16 H 5.514683 5.714423 6.138071 6.059023 1.088146 17 H 4.300347 4.693182 4.713369 4.953770 1.089029 18 H 4.343221 4.314267 4.949894 5.072941 1.090342 19 O 4.795595 4.816842 5.757387 4.985320 2.426833 20 O 6.023755 6.073083 6.942188 6.231523 2.824327 21 O 2.427170 3.370653 2.696685 2.699458 3.413702 22 H 2.549890 3.552665 2.408058 2.901755 4.105478 16 17 18 19 20 16 H 0.000000 17 H 1.766615 0.000000 18 H 1.771615 1.773714 0.000000 19 O 2.640249 3.380358 2.701011 0.000000 20 O 2.498810 3.805471 3.218340 1.294805 0.000000 21 O 4.331933 2.899228 3.889089 4.349496 5.287509 22 H 5.029646 3.426752 4.489588 5.260694 6.194515 21 22 21 O 0.000000 22 H 0.957207 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.031257 1.741440 -0.599581 2 6 0 -1.061468 1.310242 -0.840272 3 1 0 -1.047255 1.042277 -1.896415 4 1 0 -0.281080 2.045442 -0.661353 5 6 0 -0.803322 0.088422 0.020358 6 6 0 0.485479 -0.653942 -0.339281 7 1 0 0.371919 -1.687677 -0.006021 8 1 0 0.594594 -0.676394 -1.425859 9 6 0 1.771027 -0.120947 0.274015 10 1 0 1.678954 -0.150613 1.366175 11 6 0 2.962814 -0.971884 -0.136244 12 1 0 2.839752 -2.001119 0.201339 13 1 0 3.883274 -0.585073 0.304916 14 1 0 3.074261 -0.970273 -1.220936 15 6 0 -0.933090 0.390075 1.501875 16 1 0 -1.942125 0.735127 1.718323 17 1 0 -0.232701 1.176996 1.777909 18 1 0 -0.726974 -0.494834 2.104617 19 8 0 -1.829091 -0.937724 -0.321213 20 8 0 -3.045290 -0.538024 -0.127257 21 8 0 1.938378 1.228489 -0.142842 22 1 0 2.778010 1.550970 0.184678 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0810486 0.9122409 0.8476464 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.6596851087 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.6447235571 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000343 -0.000071 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050621119 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000064323 -0.000018406 0.000032408 2 6 -0.000038896 -0.000048532 0.000047557 3 1 -0.000007744 -0.000055665 -0.000009254 4 1 0.000000939 -0.000049371 0.000026648 5 6 -0.000101087 -0.000126793 0.000179385 6 6 0.000032897 0.000012384 -0.000073667 7 1 -0.000002192 0.000004325 0.000022536 8 1 -0.000011335 0.000006084 0.000005469 9 6 0.000036651 0.000004137 0.000071924 10 1 0.000037322 -0.000007207 -0.000046966 11 6 -0.000041528 0.000035294 -0.000025420 12 1 -0.000034755 0.000003663 0.000020180 13 1 0.000025303 0.000034326 0.000019560 14 1 -0.000011649 0.000012499 -0.000000409 15 6 0.000054263 0.000149504 -0.000028453 16 1 0.000023785 -0.000027179 -0.000022916 17 1 0.000026489 -0.000001705 -0.000026263 18 1 0.000005445 -0.000043089 -0.000034662 19 8 0.000959285 -0.000215907 -0.000164655 20 8 -0.000875665 0.000379063 0.000032975 21 8 -0.000115281 -0.000002635 -0.000096177 22 1 0.000102080 -0.000044786 0.000070200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959285 RMS 0.000177511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944591 RMS 0.000104495 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.91D-05 DEPred=-2.20D-05 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 5.7742D-01 1.9360D-01 Trust test= 8.68D-01 RLast= 6.45D-02 DXMaxT set to 3.43D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00256 0.00347 0.00363 0.00418 0.00430 Eigenvalues --- 0.00568 0.01203 0.03177 0.03747 0.04552 Eigenvalues --- 0.04763 0.04925 0.05573 0.05603 0.05607 Eigenvalues --- 0.05699 0.05806 0.05813 0.06336 0.07261 Eigenvalues --- 0.07820 0.08939 0.12728 0.15670 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16053 0.16114 0.16569 0.17098 Eigenvalues --- 0.17877 0.19852 0.22139 0.24825 0.26897 Eigenvalues --- 0.29165 0.29522 0.30075 0.30895 0.33642 Eigenvalues --- 0.33723 0.33942 0.33986 0.34038 0.34083 Eigenvalues --- 0.34122 0.34163 0.34256 0.34335 0.34480 Eigenvalues --- 0.34909 0.37430 0.40249 0.52674 0.61124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.16092594D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63977 0.15848 0.14844 0.05331 Iteration 1 RMS(Cart)= 0.00460922 RMS(Int)= 0.00003988 Iteration 2 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 0.00006 -0.00023 0.00058 0.00035 2.05690 R2 2.05923 0.00002 -0.00021 0.00047 0.00026 2.05949 R3 2.05410 -0.00003 -0.00018 0.00027 0.00008 2.05419 R4 2.86602 -0.00017 -0.00096 0.00119 0.00023 2.86625 R5 2.89162 -0.00001 -0.00035 0.00036 0.00002 2.89164 R6 2.86761 -0.00011 -0.00085 0.00105 0.00020 2.86780 R7 2.81680 -0.00014 0.00156 -0.00268 -0.00112 2.81568 R8 2.06367 0.00000 -0.00019 0.00041 0.00022 2.06389 R9 2.06410 -0.00001 -0.00029 0.00054 0.00025 2.06435 R10 2.87391 0.00002 -0.00038 0.00075 0.00037 2.87427 R11 2.07196 -0.00005 -0.00044 0.00070 0.00026 2.07222 R12 2.87385 -0.00010 -0.00068 0.00084 0.00016 2.87401 R13 2.68764 -0.00004 0.00056 -0.00082 -0.00025 2.68738 R14 2.06009 0.00001 -0.00018 0.00041 0.00023 2.06032 R15 2.06274 0.00004 -0.00016 0.00044 0.00027 2.06301 R16 2.06056 0.00000 -0.00026 0.00051 0.00025 2.06081 R17 2.05630 -0.00003 -0.00024 0.00044 0.00020 2.05649 R18 2.05797 0.00001 -0.00015 0.00037 0.00022 2.05819 R19 2.06045 0.00002 -0.00021 0.00046 0.00025 2.06070 R20 2.44683 0.00094 0.00072 0.00034 0.00106 2.44789 R21 1.80886 0.00010 -0.00027 0.00078 0.00050 1.80936 A1 1.90013 0.00004 0.00024 -0.00030 -0.00006 1.90007 A2 1.91280 0.00005 0.00023 -0.00002 0.00021 1.91301 A3 1.92343 -0.00004 -0.00029 0.00023 -0.00006 1.92338 A4 1.89283 0.00005 0.00006 0.00018 0.00024 1.89306 A5 1.92801 -0.00005 -0.00008 -0.00020 -0.00028 1.92773 A6 1.90634 -0.00005 -0.00015 0.00011 -0.00005 1.90630 A7 1.98322 0.00007 0.00038 -0.00002 0.00036 1.98358 A8 1.95985 -0.00002 0.00031 -0.00051 -0.00020 1.95965 A9 1.88329 -0.00015 -0.00062 -0.00004 -0.00066 1.88263 A10 1.98005 -0.00006 0.00016 -0.00037 -0.00021 1.97985 A11 1.76376 0.00003 -0.00017 0.00008 -0.00010 1.76366 A12 1.87729 0.00013 -0.00022 0.00105 0.00083 1.87813 A13 1.87542 -0.00001 -0.00010 -0.00019 -0.00028 1.87514 A14 1.90489 0.00000 0.00003 0.00007 0.00010 1.90500 A15 2.03438 -0.00001 -0.00007 0.00001 -0.00006 2.03432 A16 1.86974 0.00001 0.00025 -0.00029 -0.00004 1.86970 A17 1.87192 0.00000 0.00015 -0.00066 -0.00051 1.87140 A18 1.90068 0.00001 -0.00024 0.00099 0.00076 1.90143 A19 1.89783 0.00001 0.00025 -0.00010 0.00015 1.89798 A20 1.93644 -0.00001 0.00036 -0.00080 -0.00044 1.93600 A21 1.88998 0.00003 -0.00003 0.00036 0.00033 1.89031 A22 1.89588 -0.00001 0.00017 -0.00039 -0.00022 1.89566 A23 1.90446 0.00001 -0.00040 0.00074 0.00034 1.90480 A24 1.93865 -0.00004 -0.00035 0.00021 -0.00014 1.93852 A25 1.93507 -0.00005 -0.00021 0.00006 -0.00014 1.93493 A26 1.93213 -0.00002 0.00008 -0.00030 -0.00022 1.93191 A27 1.92583 -0.00001 -0.00017 0.00031 0.00014 1.92598 A28 1.88032 0.00003 0.00005 0.00007 0.00012 1.88044 A29 1.89756 0.00003 0.00011 -0.00002 0.00009 1.89765 A30 1.89160 0.00002 0.00015 -0.00013 0.00002 1.89162 A31 1.91403 -0.00001 -0.00001 -0.00007 -0.00008 1.91395 A32 1.91357 -0.00003 -0.00009 0.00007 -0.00002 1.91356 A33 1.94143 -0.00007 -0.00020 -0.00008 -0.00028 1.94115 A34 1.89317 0.00003 0.00003 0.00026 0.00029 1.89346 A35 1.89937 0.00003 0.00018 -0.00018 0.00000 1.89937 A36 1.90155 0.00004 0.00009 0.00000 0.00010 1.90164 A37 1.98182 -0.00012 -0.00017 -0.00083 -0.00100 1.98082 A38 1.89925 -0.00016 -0.00086 0.00034 -0.00051 1.89874 D1 3.05188 0.00000 -0.00122 0.00121 -0.00001 3.05187 D2 -0.95451 -0.00004 -0.00035 0.00018 -0.00017 -0.95468 D3 1.11140 0.00002 -0.00083 0.00115 0.00032 1.11171 D4 0.95148 0.00001 -0.00128 0.00156 0.00028 0.95176 D5 -3.05491 -0.00003 -0.00041 0.00053 0.00012 -3.05479 D6 -0.98900 0.00003 -0.00089 0.00150 0.00061 -0.98839 D7 -1.12902 0.00001 -0.00121 0.00140 0.00019 -1.12883 D8 1.14777 -0.00003 -0.00034 0.00037 0.00003 1.14780 D9 -3.06951 0.00003 -0.00082 0.00134 0.00051 -3.06899 D10 -2.72112 0.00003 -0.00075 0.00409 0.00334 -2.71778 D11 -0.69926 0.00003 -0.00048 0.00368 0.00320 -0.69606 D12 1.46215 0.00004 -0.00082 0.00508 0.00426 1.46641 D13 1.29537 0.00005 -0.00170 0.00519 0.00349 1.29886 D14 -2.96595 0.00005 -0.00143 0.00479 0.00335 -2.96260 D15 -0.80454 0.00005 -0.00177 0.00619 0.00441 -0.80013 D16 -0.70871 -0.00010 -0.00142 0.00408 0.00266 -0.70605 D17 1.31315 -0.00009 -0.00115 0.00367 0.00252 1.31567 D18 -2.80862 -0.00009 -0.00149 0.00507 0.00358 -2.80504 D19 1.05721 -0.00004 -0.00037 0.00004 -0.00033 1.05688 D20 -1.01968 -0.00006 -0.00036 -0.00027 -0.00063 -1.02031 D21 -3.12404 -0.00005 -0.00029 -0.00027 -0.00056 -3.12460 D22 -2.94757 -0.00001 0.00060 -0.00080 -0.00020 -2.94777 D23 1.25872 -0.00003 0.00062 -0.00111 -0.00050 1.25823 D24 -0.84564 -0.00002 0.00069 -0.00112 -0.00043 -0.84607 D25 -1.01224 0.00007 0.00035 -0.00028 0.00007 -1.01217 D26 -3.08913 0.00005 0.00036 -0.00059 -0.00023 -3.08936 D27 1.08970 0.00006 0.00043 -0.00060 -0.00016 1.08953 D28 -1.03359 0.00012 0.00483 0.01707 0.02190 -1.01169 D29 -3.11915 0.00009 0.00474 0.01708 0.02182 -3.09733 D30 1.08447 0.00009 0.00472 0.01704 0.02176 1.10623 D31 1.03100 0.00001 -0.00002 -0.00204 -0.00206 1.02893 D32 3.11503 0.00000 0.00057 -0.00307 -0.00250 3.11253 D33 -1.03629 -0.00002 0.00034 -0.00308 -0.00274 -1.03903 D34 -1.07078 0.00002 0.00004 -0.00130 -0.00127 -1.07205 D35 1.01326 0.00001 0.00063 -0.00234 -0.00171 1.01155 D36 -3.13807 -0.00001 0.00040 -0.00234 -0.00194 -3.14001 D37 -3.08861 0.00001 -0.00022 -0.00112 -0.00134 -3.08995 D38 -1.00458 0.00000 0.00037 -0.00215 -0.00178 -1.00635 D39 1.12729 -0.00003 0.00014 -0.00216 -0.00202 1.12527 D40 -1.05709 0.00000 -0.00001 -0.00014 -0.00014 -1.05723 D41 3.14023 0.00000 0.00001 -0.00007 -0.00006 3.14017 D42 1.04626 0.00000 -0.00012 0.00009 -0.00003 1.04623 D43 1.02812 0.00001 0.00063 -0.00099 -0.00036 1.02776 D44 -1.05775 0.00001 0.00065 -0.00092 -0.00027 -1.05802 D45 3.13146 0.00001 0.00052 -0.00076 -0.00024 3.13122 D46 3.12284 -0.00001 0.00003 -0.00020 -0.00017 3.12268 D47 1.03698 -0.00001 0.00005 -0.00013 -0.00008 1.03690 D48 -1.05700 -0.00001 -0.00008 0.00003 -0.00005 -1.05705 D49 -3.06813 0.00001 -0.00005 0.00048 0.00043 -3.06770 D50 1.15199 -0.00002 -0.00011 -0.00003 -0.00013 1.15186 D51 -0.93763 0.00001 0.00015 -0.00015 0.00001 -0.93762 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.033401 0.001800 NO RMS Displacement 0.004613 0.001200 NO Predicted change in Energy=-4.489663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.033565 1.740652 -0.583167 2 6 0 -1.062811 1.313032 -0.827170 3 1 0 -1.049180 1.050471 -1.884818 4 1 0 -0.283827 2.049008 -0.645079 5 6 0 -0.800965 0.087065 0.026637 6 6 0 0.489150 -0.650665 -0.337834 7 1 0 0.376383 -1.687251 -0.012887 8 1 0 0.599290 -0.664387 -1.424589 9 6 0 1.773402 -0.121557 0.281991 10 1 0 1.679206 -0.158941 1.373871 11 6 0 2.965898 -0.969993 -0.131694 12 1 0 2.841878 -2.001514 0.198879 13 1 0 3.885562 -0.586117 0.314024 14 1 0 3.079616 -0.961162 -1.216248 15 6 0 -0.929916 0.380720 1.509937 16 1 0 -1.939525 0.722704 1.729078 17 1 0 -0.230494 1.167414 1.789506 18 1 0 -0.721668 -0.507257 2.107652 19 8 0 -1.824347 -0.938767 -0.320406 20 8 0 -3.042116 -0.532426 -0.147491 21 8 0 1.942020 1.230473 -0.125386 22 1 0 2.781415 1.550104 0.206287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088466 0.000000 3 H 1.771907 1.089836 0.000000 4 H 1.777779 1.087029 1.766293 0.000000 5 C 2.150700 1.516755 2.154860 2.137254 0.000000 6 C 3.484634 2.550321 2.766493 2.824912 1.530190 7 H 4.228899 3.425790 3.609914 3.846450 2.129767 8 H 3.663895 2.651354 2.422809 2.958047 2.152081 9 C 4.325427 3.366362 3.746422 3.130975 2.595399 10 H 4.606855 3.811816 4.418802 3.578365 2.833162 11 C 5.704914 4.682562 4.824579 4.465271 3.915571 12 H 6.195591 5.223561 5.366259 5.185463 4.202635 13 H 6.422994 5.421760 5.644909 5.024696 4.743343 14 H 5.817663 4.741629 4.641186 4.549737 4.207429 15 C 2.729201 2.519709 3.462246 2.800841 1.517577 16 H 2.528150 2.766138 3.736361 3.183872 2.144449 17 H 3.034674 2.749718 3.766242 2.589837 2.144831 18 H 3.743618 3.470304 4.298092 3.782027 2.165671 19 O 2.700388 2.430503 2.646759 3.377190 1.489993 20 O 2.524653 2.790220 3.081503 3.810453 2.331705 21 O 4.034244 3.086799 3.474950 2.427855 2.975645 22 H 4.882988 3.987770 4.392699 3.220161 3.873784 6 7 8 9 10 6 C 0.000000 7 H 1.092162 0.000000 8 H 1.092408 1.757510 0.000000 9 C 1.521000 2.118965 2.141406 0.000000 10 H 2.141952 2.440528 3.041886 1.096573 0.000000 11 C 2.505742 2.689640 2.714001 1.520863 2.140119 12 H 2.765535 2.494449 3.074534 2.163975 2.475377 13 H 3.459002 3.692384 3.718667 2.162882 2.484706 14 H 2.752913 3.046761 2.506691 2.157742 3.051791 15 C 2.547893 2.881303 3.470181 3.011322 2.667819 16 H 3.472281 3.769053 4.279629 4.073410 3.741481 17 H 2.889442 3.430165 3.791365 2.819513 2.361974 18 H 2.732590 2.663604 3.774433 3.115635 2.534552 19 O 2.331433 2.344784 2.677410 3.738251 3.969079 20 O 3.538369 3.610800 3.861118 4.852060 4.974426 21 O 2.386346 3.313154 2.661080 1.422102 2.060902 22 H 3.223962 4.038897 3.510754 1.953528 2.344985 11 12 13 14 15 11 C 0.000000 12 H 1.090273 0.000000 13 H 1.091699 1.762351 0.000000 14 H 1.090535 1.772410 1.769729 0.000000 15 C 4.438101 4.649768 5.055077 5.030813 0.000000 16 H 5.512792 5.711803 6.135717 6.058229 1.088250 17 H 4.298423 4.691660 4.711033 4.951992 1.089146 18 H 4.339002 4.309882 4.944683 5.069922 1.090474 19 O 4.794062 4.813808 5.755860 4.985167 2.427181 20 O 6.023948 6.074503 6.943241 6.229098 2.835894 21 O 2.427018 3.370554 2.696374 2.699513 3.412386 22 H 2.549344 3.552141 2.407112 2.901550 4.103771 16 17 18 19 20 16 H 0.000000 17 H 1.766977 0.000000 18 H 1.771807 1.773977 0.000000 19 O 2.640860 3.380547 2.701401 0.000000 20 O 2.512483 3.814005 3.235859 1.295366 0.000000 21 O 4.331658 2.896654 3.886052 4.350765 5.286768 22 H 5.028992 3.424124 4.485478 5.261647 6.194805 21 22 21 O 0.000000 22 H 0.957473 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.038734 1.733539 -0.599389 2 6 0 -1.068760 1.303473 -0.842188 3 1 0 -1.058828 1.029458 -1.896968 4 1 0 -0.289295 2.041521 -0.670861 5 6 0 -0.803615 0.086886 0.023928 6 6 0 0.485359 -0.654522 -0.337104 7 1 0 0.373973 -1.687543 -0.000534 8 1 0 0.591641 -0.680011 -1.424030 9 6 0 1.771690 -0.118491 0.272377 10 1 0 1.681380 -0.144047 1.364927 11 6 0 2.962893 -0.971150 -0.136318 12 1 0 2.840274 -1.999047 0.205863 13 1 0 3.884051 -0.582296 0.301939 14 1 0 3.072756 -0.974062 -1.221301 15 6 0 -0.927359 0.396589 1.504405 16 1 0 -1.936258 0.740748 1.723412 17 1 0 -0.227120 1.186395 1.772938 18 1 0 -0.716795 -0.484816 2.110972 19 8 0 -1.827999 -0.942834 -0.308328 20 8 0 -3.045235 -0.534861 -0.135503 21 8 0 1.938564 1.229072 -0.150236 22 1 0 2.779061 1.552432 0.174965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0814255 0.9120020 0.8476806 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.6404583765 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.6254961867 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001994 -0.000542 -0.000259 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050620832 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000146140 -0.000062868 -0.000023858 2 6 0.000094169 0.000077656 0.000085682 3 1 -0.000005042 -0.000018696 0.000074356 4 1 0.000038997 -0.000051022 0.000016364 5 6 0.000000832 0.000098186 -0.000184732 6 6 0.000112724 0.000028920 0.000045949 7 1 -0.000016096 0.000053741 -0.000006197 8 1 0.000028500 0.000032282 0.000122183 9 6 0.000034038 -0.000186877 -0.000043656 10 1 0.000029249 0.000006113 -0.000146766 11 6 0.000021683 0.000028510 -0.000004782 12 1 -0.000003776 0.000076715 -0.000008122 13 1 -0.000034265 -0.000017983 -0.000025617 14 1 -0.000027171 0.000013436 0.000088911 15 6 -0.000089272 -0.000035619 -0.000038405 16 1 0.000016722 -0.000021137 -0.000038032 17 1 -0.000057669 -0.000049181 -0.000038238 18 1 -0.000021562 0.000046088 -0.000049782 19 8 0.000345941 -0.000057533 0.000020574 20 8 -0.000509023 0.000005631 0.000174911 21 8 0.000040153 0.000119768 0.000019203 22 1 -0.000145274 -0.000086129 -0.000039944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509023 RMS 0.000103075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503890 RMS 0.000094889 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.88D-07 DEPred=-4.49D-06 R=-6.41D-02 Trust test=-6.41D-02 RLast= 3.98D-02 DXMaxT set to 1.72D-01 ITU= -1 1 0 1 1 0 Eigenvalues --- 0.00307 0.00362 0.00398 0.00418 0.00487 Eigenvalues --- 0.00764 0.01203 0.03060 0.03751 0.04596 Eigenvalues --- 0.04800 0.04905 0.05571 0.05599 0.05608 Eigenvalues --- 0.05701 0.05798 0.05818 0.06393 0.07298 Eigenvalues --- 0.08280 0.08930 0.12628 0.15402 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16041 0.16319 0.16960 0.17008 Eigenvalues --- 0.18023 0.20491 0.20833 0.25523 0.27099 Eigenvalues --- 0.29340 0.29642 0.30163 0.31084 0.33344 Eigenvalues --- 0.33740 0.33938 0.34014 0.34079 0.34081 Eigenvalues --- 0.34155 0.34183 0.34306 0.34391 0.34607 Eigenvalues --- 0.35009 0.37061 0.39932 0.51587 0.63362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.00661422D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40210 0.46504 0.06873 0.02831 0.03582 Iteration 1 RMS(Cart)= 0.00309449 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 -0.00016 -0.00027 0.00007 -0.00020 2.05670 R2 2.05949 -0.00007 -0.00022 0.00011 -0.00011 2.05938 R3 2.05419 0.00000 -0.00008 0.00001 -0.00007 2.05412 R4 2.86625 -0.00018 -0.00052 0.00004 -0.00048 2.86577 R5 2.89164 0.00000 -0.00025 0.00024 -0.00002 2.89163 R6 2.86780 -0.00016 -0.00047 0.00005 -0.00041 2.86739 R7 2.81568 0.00010 0.00129 -0.00089 0.00040 2.81608 R8 2.06389 -0.00005 -0.00018 0.00009 -0.00009 2.06379 R9 2.06435 -0.00012 -0.00024 0.00004 -0.00019 2.06416 R10 2.87427 -0.00015 -0.00043 0.00023 -0.00020 2.87407 R11 2.07222 -0.00015 -0.00030 0.00002 -0.00028 2.07194 R12 2.87401 -0.00010 -0.00036 0.00005 -0.00031 2.87370 R13 2.68738 0.00002 0.00039 -0.00026 0.00013 2.68752 R14 2.06032 -0.00007 -0.00018 0.00007 -0.00012 2.06020 R15 2.06301 -0.00005 -0.00021 0.00014 -0.00006 2.06295 R16 2.06081 -0.00009 -0.00022 0.00007 -0.00016 2.06065 R17 2.05649 -0.00003 -0.00018 0.00008 -0.00010 2.05640 R18 2.05819 -0.00008 -0.00016 0.00004 -0.00012 2.05807 R19 2.06070 -0.00007 -0.00021 0.00010 -0.00011 2.06059 R20 2.44789 0.00050 -0.00027 0.00094 0.00067 2.44856 R21 1.80936 -0.00017 -0.00036 0.00021 -0.00015 1.80922 A1 1.90007 0.00002 0.00013 0.00001 0.00014 1.90021 A2 1.91301 0.00004 -0.00002 0.00024 0.00021 1.91323 A3 1.92338 0.00002 -0.00008 0.00004 -0.00003 1.92334 A4 1.89306 0.00004 -0.00011 0.00021 0.00010 1.89317 A5 1.92773 -0.00004 0.00012 -0.00028 -0.00016 1.92757 A6 1.90630 -0.00008 -0.00004 -0.00021 -0.00026 1.90604 A7 1.98358 -0.00022 -0.00007 -0.00027 -0.00034 1.98324 A8 1.95965 0.00000 0.00027 -0.00041 -0.00014 1.95951 A9 1.88263 0.00021 0.00019 0.00023 0.00042 1.88305 A10 1.97985 0.00017 0.00017 0.00004 0.00021 1.98005 A11 1.76366 0.00006 -0.00007 0.00042 0.00035 1.76401 A12 1.87813 -0.00021 -0.00057 0.00013 -0.00044 1.87769 A13 1.87514 0.00001 0.00020 -0.00004 0.00016 1.87530 A14 1.90500 0.00002 -0.00004 -0.00015 -0.00019 1.90481 A15 2.03432 -0.00004 -0.00021 0.00021 0.00001 2.03432 A16 1.86970 0.00001 0.00016 0.00000 0.00016 1.86986 A17 1.87140 0.00006 0.00041 -0.00005 0.00036 1.87177 A18 1.90143 -0.00005 -0.00047 0.00001 -0.00046 1.90097 A19 1.89798 0.00000 0.00006 0.00006 0.00012 1.89810 A20 1.93600 0.00011 0.00037 -0.00008 0.00029 1.93629 A21 1.89031 -0.00012 -0.00036 0.00021 -0.00015 1.89017 A22 1.89566 -0.00004 0.00028 -0.00030 -0.00002 1.89564 A23 1.90480 0.00002 -0.00034 0.00017 -0.00017 1.90464 A24 1.93852 0.00003 -0.00002 -0.00006 -0.00008 1.93843 A25 1.93493 -0.00002 0.00001 -0.00016 -0.00015 1.93478 A26 1.93191 0.00002 0.00012 -0.00004 0.00007 1.93198 A27 1.92598 -0.00003 -0.00012 0.00000 -0.00012 1.92586 A28 1.88044 0.00000 -0.00005 0.00009 0.00005 1.88049 A29 1.89765 0.00002 -0.00001 0.00010 0.00009 1.89774 A30 1.89162 0.00001 0.00005 0.00001 0.00007 1.89169 A31 1.91395 -0.00005 0.00003 -0.00017 -0.00014 1.91381 A32 1.91356 -0.00001 -0.00003 0.00000 -0.00003 1.91353 A33 1.94115 -0.00001 0.00007 -0.00019 -0.00012 1.94104 A34 1.89346 0.00002 -0.00013 0.00021 0.00008 1.89354 A35 1.89937 0.00002 0.00007 0.00000 0.00007 1.89943 A36 1.90164 0.00002 -0.00002 0.00017 0.00014 1.90179 A37 1.98082 0.00028 0.00025 0.00016 0.00041 1.98123 A38 1.89874 -0.00007 -0.00012 -0.00033 -0.00045 1.89829 D1 3.05187 0.00002 -0.00043 0.00132 0.00089 3.05276 D2 -0.95468 0.00007 -0.00001 0.00075 0.00075 -0.95393 D3 1.11171 -0.00005 -0.00042 0.00082 0.00040 1.11211 D4 0.95176 0.00001 -0.00062 0.00147 0.00084 0.95261 D5 -3.05479 0.00006 -0.00020 0.00090 0.00070 -3.05409 D6 -0.98839 -0.00007 -0.00062 0.00096 0.00035 -0.98805 D7 -1.12883 0.00003 -0.00053 0.00151 0.00097 -1.12786 D8 1.14780 0.00008 -0.00011 0.00094 0.00083 1.14863 D9 -3.06899 -0.00005 -0.00053 0.00100 0.00048 -3.06851 D10 -2.71778 -0.00009 -0.00293 -0.00081 -0.00374 -2.72152 D11 -0.69606 -0.00006 -0.00265 -0.00091 -0.00356 -0.69962 D12 1.46641 -0.00015 -0.00348 -0.00086 -0.00434 1.46208 D13 1.29886 -0.00004 -0.00340 -0.00001 -0.00342 1.29544 D14 -2.96260 -0.00002 -0.00312 -0.00012 -0.00324 -2.96584 D15 -0.80013 -0.00011 -0.00395 -0.00006 -0.00401 -0.80414 D16 -0.70605 0.00010 -0.00277 -0.00042 -0.00319 -0.70924 D17 1.31567 0.00012 -0.00249 -0.00052 -0.00301 1.31266 D18 -2.80504 0.00003 -0.00332 -0.00046 -0.00379 -2.80883 D19 1.05688 0.00010 -0.00001 0.00050 0.00049 1.05736 D20 -1.02031 0.00010 0.00014 0.00035 0.00049 -1.01982 D21 -3.12460 0.00008 0.00014 0.00026 0.00041 -3.12420 D22 -2.94777 -0.00006 0.00029 -0.00022 0.00007 -2.94771 D23 1.25823 -0.00005 0.00044 -0.00037 0.00007 1.25830 D24 -0.84607 -0.00007 0.00044 -0.00045 -0.00001 -0.84608 D25 -1.01217 -0.00002 -0.00004 0.00038 0.00033 -1.01184 D26 -3.08936 -0.00002 0.00011 0.00023 0.00034 -3.08902 D27 1.08953 -0.00004 0.00011 0.00014 0.00025 1.08978 D28 -1.01169 -0.00016 -0.01113 -0.00057 -0.01170 -1.02339 D29 -3.09733 -0.00002 -0.01110 -0.00056 -0.01165 -3.10898 D30 1.10623 -0.00016 -0.01103 -0.00085 -0.01188 1.09435 D31 1.02893 0.00002 0.00130 0.00038 0.00168 1.03062 D32 3.11253 0.00004 0.00191 0.00000 0.00191 3.11444 D33 -1.03903 0.00007 0.00188 0.00002 0.00189 -1.03714 D34 -1.07205 -0.00001 0.00087 0.00033 0.00120 -1.07085 D35 1.01155 0.00001 0.00147 -0.00005 0.00142 1.01297 D36 -3.14001 0.00003 0.00144 -0.00004 0.00141 -3.13861 D37 -3.08995 -0.00003 0.00070 0.00035 0.00105 -3.08890 D38 -1.00635 -0.00001 0.00130 -0.00002 0.00127 -1.00508 D39 1.12527 0.00002 0.00127 -0.00001 0.00126 1.12653 D40 -1.05723 -0.00003 0.00000 -0.00033 -0.00033 -1.05756 D41 3.14017 -0.00004 -0.00002 -0.00032 -0.00034 3.13983 D42 1.04623 -0.00004 -0.00009 -0.00031 -0.00040 1.04583 D43 1.02776 0.00001 0.00047 -0.00049 -0.00002 1.02774 D44 -1.05802 0.00001 0.00044 -0.00048 -0.00003 -1.05806 D45 3.13122 0.00001 0.00038 -0.00047 -0.00009 3.13113 D46 3.12268 0.00002 0.00022 -0.00051 -0.00029 3.12239 D47 1.03690 0.00002 0.00019 -0.00050 -0.00030 1.03660 D48 -1.05705 0.00002 0.00013 -0.00049 -0.00035 -1.05740 D49 -3.06770 -0.00005 -0.00026 0.00009 -0.00016 -3.06786 D50 1.15186 0.00001 0.00007 -0.00020 -0.00013 1.15173 D51 -0.93762 0.00003 -0.00005 0.00010 0.00005 -0.93757 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.015984 0.001800 NO RMS Displacement 0.003093 0.001200 NO Predicted change in Energy=-3.454024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.029576 1.743171 -0.583723 2 6 0 -1.059382 1.314032 -0.826802 3 1 0 -1.044722 1.052271 -1.884575 4 1 0 -0.279136 2.048154 -0.642862 5 6 0 -0.801028 0.086998 0.026087 6 6 0 0.488923 -0.651751 -0.336864 7 1 0 0.376027 -1.687676 -0.010023 8 1 0 0.599054 -0.667312 -1.423492 9 6 0 1.773276 -0.121344 0.281372 10 1 0 1.680102 -0.157646 1.373229 11 6 0 2.966104 -0.968976 -0.132391 12 1 0 2.843249 -2.000156 0.199477 13 1 0 3.885802 -0.583773 0.312029 14 1 0 3.078699 -0.961203 -1.216986 15 6 0 -0.932497 0.379447 1.509180 16 1 0 -1.942178 0.722195 1.726539 17 1 0 -0.232877 1.165175 1.790717 18 1 0 -0.726323 -0.509291 2.106376 19 8 0 -1.825404 -0.937344 -0.323319 20 8 0 -3.043083 -0.534617 -0.139033 21 8 0 1.940492 1.230521 -0.127374 22 1 0 2.779884 1.550729 0.203527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088359 0.000000 3 H 1.771863 1.089779 0.000000 4 H 1.777795 1.086993 1.766283 0.000000 5 C 2.150374 1.516502 2.154477 2.136819 0.000000 6 C 3.484169 2.549822 2.766075 2.823657 1.530182 7 H 4.229276 3.426045 3.611065 3.845277 2.129843 8 H 3.664060 2.651824 2.423131 2.958776 2.151858 9 C 4.322787 3.363377 3.742969 3.126232 2.595307 10 H 4.604832 3.809297 4.416091 3.573344 2.833840 11 C 5.702304 4.679623 4.821029 4.460408 3.915544 12 H 6.194379 5.221841 5.364412 5.181471 4.203217 13 H 6.419403 5.417882 5.640193 5.018522 4.743213 14 H 5.814563 4.738423 4.637064 4.545427 4.206690 15 C 2.728290 2.519199 3.461627 2.800491 1.517358 16 H 2.527319 2.765710 3.735575 3.184013 2.144116 17 H 3.033179 2.748941 3.765583 2.589228 2.144570 18 H 3.742818 3.469722 4.297389 3.781377 2.165351 19 O 2.700862 2.430839 2.646801 3.377314 1.490204 20 O 2.532442 2.797427 3.091695 3.816275 2.332483 21 O 4.028959 3.081464 3.468578 2.420950 2.974412 22 H 4.877264 3.982156 4.385914 3.212695 3.872586 6 7 8 9 10 6 C 0.000000 7 H 1.092113 0.000000 8 H 1.092305 1.757492 0.000000 9 C 1.520892 2.119106 2.140897 0.000000 10 H 2.141837 2.440285 3.041393 1.096426 0.000000 11 C 2.505767 2.690725 2.713093 1.520697 2.139848 12 H 2.765630 2.495740 3.073584 2.163674 2.474965 13 H 3.458970 3.693350 3.717758 2.162764 2.484521 14 H 2.752693 3.047779 2.505526 2.157446 3.051392 15 C 2.547878 2.879794 3.470146 3.013222 2.670697 16 H 3.472119 3.767918 4.279168 4.074882 3.744310 17 H 2.889433 3.428147 3.792263 2.820975 2.362973 18 H 2.732497 2.661375 3.773799 3.119156 2.540086 19 O 2.331920 2.346796 2.676059 3.739251 3.971747 20 O 3.539480 3.610610 3.864272 4.852303 4.973682 21 O 2.386188 3.313185 2.661043 1.422173 2.060733 22 H 3.223576 4.038737 3.510401 1.953240 2.344412 11 12 13 14 15 11 C 0.000000 12 H 1.090212 0.000000 13 H 1.091665 1.762306 0.000000 14 H 1.090452 1.772351 1.769676 0.000000 15 C 4.439830 4.651246 5.057367 5.031801 0.000000 16 H 5.514247 5.713443 6.137731 6.058661 1.088199 17 H 4.299585 4.691899 4.712627 4.953211 1.089082 18 H 4.342511 4.312863 4.949436 5.072194 1.090416 19 O 4.795415 4.816555 5.757304 4.984921 2.426783 20 O 6.024869 6.075467 6.943725 6.230584 2.829610 21 O 2.426869 3.370323 2.696103 2.699337 3.414192 22 H 2.548810 3.551453 2.406435 2.901198 4.105898 16 17 18 19 20 16 H 0.000000 17 H 1.766935 0.000000 18 H 1.771761 1.773969 0.000000 19 O 2.640004 3.380219 2.700857 0.000000 20 O 2.504381 3.809263 3.226435 1.295721 0.000000 21 O 4.332496 2.899462 3.889536 4.349713 5.286953 22 H 5.030298 3.427032 4.489766 5.260869 6.194590 21 22 21 O 0.000000 22 H 0.957396 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032962 1.738687 -0.597892 2 6 0 -1.063442 1.307353 -0.839772 3 1 0 -1.051327 1.037052 -1.895427 4 1 0 -0.282594 2.042740 -0.663600 5 6 0 -0.803373 0.087184 0.022394 6 6 0 0.485550 -0.654799 -0.337602 7 1 0 0.373180 -1.688022 -0.002139 8 1 0 0.593125 -0.679165 -1.424324 9 6 0 1.771475 -0.119740 0.273315 10 1 0 1.680856 -0.147196 1.365644 11 6 0 2.963131 -0.970987 -0.136384 12 1 0 2.840814 -1.999422 0.204091 13 1 0 3.883959 -0.582439 0.302750 14 1 0 3.073180 -0.972005 -1.221268 15 6 0 -0.931290 0.391638 1.503381 16 1 0 -1.940378 0.736385 1.720331 17 1 0 -0.230828 1.179438 1.776919 18 1 0 -0.723922 -0.492299 2.107252 19 8 0 -1.828805 -0.939689 -0.316321 20 8 0 -3.045954 -0.535178 -0.132438 21 8 0 1.938047 1.228738 -0.146732 22 1 0 2.778288 1.551396 0.179602 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0824540 0.9120473 0.8476478 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.6573262967 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.6423639080 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001311 0.000364 0.000178 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050624242 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036053 -0.000024085 -0.000006013 2 6 0.000009485 0.000028233 -0.000012226 3 1 -0.000005503 0.000004544 0.000026784 4 1 -0.000016291 -0.000027176 -0.000005835 5 6 -0.000080893 -0.000025652 0.000002733 6 6 0.000017655 -0.000014711 0.000008465 7 1 -0.000000038 0.000026753 -0.000004673 8 1 0.000009918 0.000008647 0.000039348 9 6 -0.000010077 -0.000063359 -0.000016660 10 1 -0.000003249 0.000004673 -0.000043911 11 6 0.000012554 -0.000003570 -0.000008606 12 1 0.000004281 0.000031494 -0.000006040 13 1 -0.000021428 -0.000011009 -0.000013344 14 1 -0.000006522 0.000003722 0.000036076 15 6 0.000005243 0.000013113 0.000028281 16 1 0.000037148 -0.000013622 -0.000009112 17 1 -0.000021968 -0.000024910 -0.000010680 18 1 -0.000003025 0.000021962 -0.000013393 19 8 0.000149426 -0.000001546 -0.000003746 20 8 -0.000116444 0.000027773 0.000012776 21 8 0.000076487 0.000063294 0.000029627 22 1 -0.000072812 -0.000024568 -0.000029849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149426 RMS 0.000035610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120291 RMS 0.000020088 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.41D-06 DEPred=-3.45D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.8871D-01 7.1027D-02 Trust test= 9.87D-01 RLast= 2.37D-02 DXMaxT set to 1.72D-01 ITU= 1 -1 1 0 1 1 0 Eigenvalues --- 0.00309 0.00362 0.00403 0.00418 0.00482 Eigenvalues --- 0.00787 0.01203 0.03085 0.03653 0.04607 Eigenvalues --- 0.04799 0.04931 0.05574 0.05603 0.05609 Eigenvalues --- 0.05705 0.05803 0.05818 0.06457 0.07319 Eigenvalues --- 0.08312 0.08950 0.12738 0.15602 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16010 0.16057 0.16406 0.16918 0.17172 Eigenvalues --- 0.18127 0.20506 0.21387 0.25761 0.27408 Eigenvalues --- 0.29415 0.29685 0.30433 0.31205 0.33578 Eigenvalues --- 0.33825 0.33940 0.34005 0.34081 0.34091 Eigenvalues --- 0.34159 0.34202 0.34316 0.34489 0.34803 Eigenvalues --- 0.35007 0.36484 0.40158 0.52528 0.56593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.26432770D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08543 -0.05264 -0.06004 0.01646 0.01080 Iteration 1 RMS(Cart)= 0.00024290 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 -0.00004 -0.00003 -0.00010 -0.00012 2.05658 R2 2.05938 -0.00003 -0.00002 -0.00005 -0.00007 2.05931 R3 2.05412 -0.00003 -0.00002 -0.00007 -0.00009 2.05403 R4 2.86577 -0.00002 -0.00008 0.00007 -0.00002 2.86576 R5 2.89163 0.00000 0.00000 -0.00002 -0.00001 2.89161 R6 2.86739 -0.00001 -0.00007 0.00006 -0.00001 2.86738 R7 2.81608 -0.00004 0.00008 -0.00032 -0.00024 2.81584 R8 2.06379 -0.00003 -0.00002 -0.00005 -0.00007 2.06372 R9 2.06416 -0.00004 -0.00003 -0.00007 -0.00010 2.06406 R10 2.87407 -0.00004 -0.00002 -0.00009 -0.00012 2.87395 R11 2.07194 -0.00004 -0.00005 -0.00007 -0.00011 2.07183 R12 2.87370 -0.00002 -0.00006 0.00000 -0.00006 2.87364 R13 2.68752 0.00003 0.00003 0.00005 0.00008 2.68759 R14 2.06020 -0.00003 -0.00002 -0.00006 -0.00008 2.06012 R15 2.06295 -0.00003 -0.00001 -0.00006 -0.00007 2.06287 R16 2.06065 -0.00004 -0.00003 -0.00008 -0.00010 2.06055 R17 2.05640 -0.00004 -0.00002 -0.00008 -0.00011 2.05629 R18 2.05807 -0.00004 -0.00002 -0.00008 -0.00010 2.05797 R19 2.06059 -0.00003 -0.00002 -0.00005 -0.00007 2.06052 R20 2.44856 0.00012 0.00010 0.00013 0.00023 2.44879 R21 1.80922 -0.00008 -0.00002 -0.00011 -0.00014 1.80908 A1 1.90021 0.00000 0.00002 -0.00004 -0.00001 1.90019 A2 1.91323 0.00001 0.00003 0.00005 0.00008 1.91331 A3 1.92334 -0.00001 -0.00002 -0.00002 -0.00004 1.92330 A4 1.89317 0.00000 0.00002 0.00000 0.00002 1.89318 A5 1.92757 0.00000 -0.00002 0.00002 0.00000 1.92756 A6 1.90604 -0.00001 -0.00003 -0.00001 -0.00004 1.90600 A7 1.98324 -0.00002 -0.00002 -0.00016 -0.00017 1.98306 A8 1.95951 0.00001 -0.00001 0.00006 0.00005 1.95956 A9 1.88305 0.00001 -0.00002 0.00018 0.00015 1.88320 A10 1.98005 0.00000 0.00003 -0.00011 -0.00008 1.97997 A11 1.76401 0.00000 0.00004 -0.00009 -0.00004 1.76397 A12 1.87769 0.00000 -0.00002 0.00015 0.00013 1.87782 A13 1.87530 -0.00001 0.00000 0.00001 0.00001 1.87531 A14 1.90481 0.00000 -0.00002 0.00002 0.00000 1.90481 A15 2.03432 0.00001 0.00003 0.00002 0.00005 2.03437 A16 1.86986 0.00000 0.00002 0.00004 0.00006 1.86992 A17 1.87177 0.00000 0.00003 0.00001 0.00004 1.87181 A18 1.90097 -0.00002 -0.00006 -0.00009 -0.00015 1.90082 A19 1.89810 -0.00001 0.00002 -0.00014 -0.00012 1.89798 A20 1.93629 0.00001 0.00004 0.00000 0.00004 1.93633 A21 1.89017 0.00000 0.00001 0.00010 0.00011 1.89027 A22 1.89564 0.00000 -0.00001 0.00001 0.00000 1.89563 A23 1.90464 0.00000 -0.00003 -0.00005 -0.00008 1.90456 A24 1.93843 0.00000 -0.00003 0.00007 0.00005 1.93848 A25 1.93478 0.00000 -0.00003 0.00000 -0.00002 1.93475 A26 1.93198 0.00001 0.00001 0.00001 0.00002 1.93200 A27 1.92586 -0.00001 -0.00002 0.00000 -0.00002 1.92584 A28 1.88049 0.00000 0.00001 -0.00002 -0.00002 1.88047 A29 1.89774 0.00000 0.00001 0.00002 0.00003 1.89777 A30 1.89169 0.00000 0.00001 -0.00001 0.00001 1.89169 A31 1.91381 0.00000 -0.00001 -0.00002 -0.00003 1.91378 A32 1.91353 0.00000 -0.00001 0.00000 -0.00001 1.91352 A33 1.94104 0.00000 -0.00003 0.00004 0.00001 1.94105 A34 1.89354 0.00000 0.00001 0.00001 0.00002 1.89356 A35 1.89943 0.00000 0.00001 -0.00001 0.00001 1.89944 A36 1.90179 0.00000 0.00002 -0.00001 0.00001 1.90179 A37 1.98123 0.00003 0.00006 -0.00003 0.00003 1.98126 A38 1.89829 0.00000 -0.00007 0.00009 0.00001 1.89830 D1 3.05276 0.00000 0.00003 0.00046 0.00049 3.05325 D2 -0.95393 0.00000 0.00004 0.00021 0.00026 -0.95368 D3 1.11211 0.00001 0.00000 0.00054 0.00054 1.11265 D4 0.95261 0.00000 0.00003 0.00051 0.00054 0.95314 D5 -3.05409 0.00000 0.00004 0.00026 0.00030 -3.05379 D6 -0.98805 0.00001 0.00000 0.00059 0.00059 -0.98745 D7 -1.12786 0.00000 0.00004 0.00050 0.00054 -1.12732 D8 1.14863 0.00000 0.00005 0.00026 0.00031 1.14894 D9 -3.06851 0.00001 0.00001 0.00058 0.00059 -3.06792 D10 -2.72152 0.00000 -0.00032 0.00019 -0.00013 -2.72165 D11 -0.69962 0.00000 -0.00030 0.00025 -0.00005 -0.69968 D12 1.46208 -0.00001 -0.00037 0.00015 -0.00022 1.46186 D13 1.29544 0.00000 -0.00031 0.00035 0.00004 1.29549 D14 -2.96584 0.00001 -0.00029 0.00041 0.00012 -2.96572 D15 -0.80414 -0.00001 -0.00037 0.00032 -0.00005 -0.80419 D16 -0.70924 0.00000 -0.00033 0.00028 -0.00005 -0.70929 D17 1.31266 0.00000 -0.00031 0.00034 0.00002 1.31268 D18 -2.80883 -0.00001 -0.00038 0.00024 -0.00014 -2.80897 D19 1.05736 0.00001 0.00003 0.00024 0.00027 1.05763 D20 -1.01982 0.00001 0.00002 0.00025 0.00027 -1.01954 D21 -3.12420 0.00001 0.00002 0.00024 0.00026 -3.12393 D22 -2.94771 -0.00001 0.00002 -0.00003 -0.00001 -2.94772 D23 1.25830 -0.00001 0.00001 -0.00002 -0.00001 1.25829 D24 -0.84608 -0.00001 0.00001 -0.00003 -0.00002 -0.84610 D25 -1.01184 0.00000 0.00007 -0.00010 -0.00003 -1.01187 D26 -3.08902 0.00000 0.00007 -0.00009 -0.00002 -3.08905 D27 1.08978 0.00000 0.00007 -0.00010 -0.00003 1.08975 D28 -1.02339 -0.00001 0.00014 -0.00001 0.00013 -1.02325 D29 -3.10898 0.00001 0.00015 0.00014 0.00029 -3.10870 D30 1.09435 0.00001 0.00011 0.00024 0.00035 1.09470 D31 1.03062 0.00000 0.00013 0.00007 0.00020 1.03082 D32 3.11444 0.00000 0.00016 -0.00001 0.00014 3.11458 D33 -1.03714 0.00001 0.00015 0.00015 0.00030 -1.03684 D34 -1.07085 0.00000 0.00009 0.00003 0.00013 -1.07073 D35 1.01297 0.00000 0.00012 -0.00005 0.00007 1.01304 D36 -3.13861 0.00000 0.00011 0.00011 0.00023 -3.13838 D37 -3.08890 0.00000 0.00008 0.00003 0.00011 -3.08879 D38 -1.00508 0.00000 0.00011 -0.00005 0.00006 -1.00502 D39 1.12653 0.00001 0.00010 0.00011 0.00021 1.12674 D40 -1.05756 0.00000 -0.00003 0.00004 0.00001 -1.05755 D41 3.13983 0.00000 -0.00003 0.00006 0.00004 3.13986 D42 1.04583 0.00000 -0.00004 0.00007 0.00003 1.04586 D43 1.02774 0.00000 0.00001 -0.00013 -0.00011 1.02762 D44 -1.05806 0.00000 0.00001 -0.00010 -0.00009 -1.05815 D45 3.13113 0.00000 0.00000 -0.00010 -0.00010 3.13103 D46 3.12239 0.00000 -0.00005 -0.00013 -0.00018 3.12221 D47 1.03660 0.00000 -0.00005 -0.00011 -0.00016 1.03643 D48 -1.05740 0.00000 -0.00006 -0.00011 -0.00017 -1.05757 D49 -3.06786 -0.00001 -0.00002 -0.00011 -0.00012 -3.06798 D50 1.15173 0.00000 -0.00003 0.00004 0.00001 1.15174 D51 -0.93757 0.00000 0.00002 0.00001 0.00003 -0.93753 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-7.140196D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.087 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5302 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5174 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5209 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5207 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4222 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0882 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0904 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2957 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.9574 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.8739 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.6199 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1995 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4704 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4414 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2081 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6312 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2716 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8907 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.4488 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.0703 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5837 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4466 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1374 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.5582 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1353 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.2443 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9176 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.7532 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9411 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.2985 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.6119 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.1278 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0641 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.8546 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.6943 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3434 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.744 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7325 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.3856 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6533 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6372 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.2132 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.492 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8296 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9644 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5162 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.7641 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 174.9103 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -54.6564 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 63.7191 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 54.5803 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -174.9864 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -56.6109 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -64.6217 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 65.8116 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -175.8129 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -155.9318 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -40.0855 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 83.7707 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 74.2235 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -169.9302 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -46.074 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -40.6365 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 75.2099 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -160.9339 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.5825 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.4312 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.0033 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -168.8911 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 72.0952 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -48.4769 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -57.9742 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -176.9879 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 62.44 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.6357 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.1316 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 62.7017 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.05 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 178.4441 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -59.4235 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -61.3554 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.0388 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.8288 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.9811 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -57.5869 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 64.5455 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -60.5939 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 179.899 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 59.9217 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 58.8849 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.6222 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.4006 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.8997 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.3926 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.5847 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -175.7756 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 65.9891 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -53.7185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.029576 1.743171 -0.583723 2 6 0 -1.059382 1.314032 -0.826802 3 1 0 -1.044722 1.052271 -1.884575 4 1 0 -0.279136 2.048154 -0.642862 5 6 0 -0.801028 0.086998 0.026087 6 6 0 0.488923 -0.651751 -0.336864 7 1 0 0.376027 -1.687676 -0.010023 8 1 0 0.599054 -0.667312 -1.423492 9 6 0 1.773276 -0.121344 0.281372 10 1 0 1.680102 -0.157646 1.373229 11 6 0 2.966104 -0.968976 -0.132391 12 1 0 2.843249 -2.000156 0.199477 13 1 0 3.885802 -0.583773 0.312029 14 1 0 3.078699 -0.961203 -1.216986 15 6 0 -0.932497 0.379447 1.509180 16 1 0 -1.942178 0.722195 1.726539 17 1 0 -0.232877 1.165175 1.790717 18 1 0 -0.726323 -0.509291 2.106376 19 8 0 -1.825404 -0.937344 -0.323319 20 8 0 -3.043083 -0.534617 -0.139033 21 8 0 1.940492 1.230521 -0.127374 22 1 0 2.779884 1.550729 0.203527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088359 0.000000 3 H 1.771863 1.089779 0.000000 4 H 1.777795 1.086993 1.766283 0.000000 5 C 2.150374 1.516502 2.154477 2.136819 0.000000 6 C 3.484169 2.549822 2.766075 2.823657 1.530182 7 H 4.229276 3.426045 3.611065 3.845277 2.129843 8 H 3.664060 2.651824 2.423131 2.958776 2.151858 9 C 4.322787 3.363377 3.742969 3.126232 2.595307 10 H 4.604832 3.809297 4.416091 3.573344 2.833840 11 C 5.702304 4.679623 4.821029 4.460408 3.915544 12 H 6.194379 5.221841 5.364412 5.181471 4.203217 13 H 6.419403 5.417882 5.640193 5.018522 4.743213 14 H 5.814563 4.738423 4.637064 4.545427 4.206690 15 C 2.728290 2.519199 3.461627 2.800491 1.517358 16 H 2.527319 2.765710 3.735575 3.184013 2.144116 17 H 3.033179 2.748941 3.765583 2.589228 2.144570 18 H 3.742818 3.469722 4.297389 3.781377 2.165351 19 O 2.700862 2.430839 2.646801 3.377314 1.490204 20 O 2.532442 2.797427 3.091695 3.816275 2.332483 21 O 4.028959 3.081464 3.468578 2.420950 2.974412 22 H 4.877264 3.982156 4.385914 3.212695 3.872586 6 7 8 9 10 6 C 0.000000 7 H 1.092113 0.000000 8 H 1.092305 1.757492 0.000000 9 C 1.520892 2.119106 2.140897 0.000000 10 H 2.141837 2.440285 3.041393 1.096426 0.000000 11 C 2.505767 2.690725 2.713093 1.520697 2.139848 12 H 2.765630 2.495740 3.073584 2.163674 2.474965 13 H 3.458970 3.693350 3.717758 2.162764 2.484521 14 H 2.752693 3.047779 2.505526 2.157446 3.051392 15 C 2.547878 2.879794 3.470146 3.013222 2.670697 16 H 3.472119 3.767918 4.279168 4.074882 3.744310 17 H 2.889433 3.428147 3.792263 2.820975 2.362973 18 H 2.732497 2.661375 3.773799 3.119156 2.540086 19 O 2.331920 2.346796 2.676059 3.739251 3.971747 20 O 3.539480 3.610610 3.864272 4.852303 4.973682 21 O 2.386188 3.313185 2.661043 1.422173 2.060733 22 H 3.223576 4.038737 3.510401 1.953240 2.344412 11 12 13 14 15 11 C 0.000000 12 H 1.090212 0.000000 13 H 1.091665 1.762306 0.000000 14 H 1.090452 1.772351 1.769676 0.000000 15 C 4.439830 4.651246 5.057367 5.031801 0.000000 16 H 5.514247 5.713443 6.137731 6.058661 1.088199 17 H 4.299585 4.691899 4.712627 4.953211 1.089082 18 H 4.342511 4.312863 4.949436 5.072194 1.090416 19 O 4.795415 4.816555 5.757304 4.984921 2.426783 20 O 6.024869 6.075467 6.943725 6.230584 2.829610 21 O 2.426869 3.370323 2.696103 2.699337 3.414192 22 H 2.548810 3.551453 2.406435 2.901198 4.105898 16 17 18 19 20 16 H 0.000000 17 H 1.766935 0.000000 18 H 1.771761 1.773969 0.000000 19 O 2.640004 3.380219 2.700857 0.000000 20 O 2.504381 3.809263 3.226435 1.295721 0.000000 21 O 4.332496 2.899462 3.889536 4.349713 5.286953 22 H 5.030298 3.427032 4.489766 5.260869 6.194590 21 22 21 O 0.000000 22 H 0.957396 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032962 1.738687 -0.597892 2 6 0 -1.063442 1.307353 -0.839772 3 1 0 -1.051327 1.037052 -1.895427 4 1 0 -0.282594 2.042740 -0.663600 5 6 0 -0.803373 0.087184 0.022394 6 6 0 0.485550 -0.654799 -0.337602 7 1 0 0.373180 -1.688022 -0.002139 8 1 0 0.593125 -0.679165 -1.424324 9 6 0 1.771475 -0.119740 0.273315 10 1 0 1.680856 -0.147196 1.365644 11 6 0 2.963131 -0.970987 -0.136384 12 1 0 2.840814 -1.999422 0.204091 13 1 0 3.883959 -0.582439 0.302750 14 1 0 3.073180 -0.972005 -1.221268 15 6 0 -0.931290 0.391638 1.503381 16 1 0 -1.940378 0.736385 1.720331 17 1 0 -0.230828 1.179438 1.776919 18 1 0 -0.723922 -0.492299 2.107252 19 8 0 -1.828805 -0.939689 -0.316321 20 8 0 -3.045954 -0.535178 -0.132438 21 8 0 1.938047 1.228738 -0.146732 22 1 0 2.778288 1.551396 0.179602 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0824540 0.9120473 0.8476478 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36014 -19.31089 -19.26541 -10.35810 -10.35246 Alpha occ. eigenvalues -- -10.29366 -10.28790 -10.28085 -10.27145 -1.29684 Alpha occ. eigenvalues -- -1.14199 -0.98748 -0.89548 -0.86382 -0.80067 Alpha occ. eigenvalues -- -0.79763 -0.71194 -0.65962 -0.62336 -0.59807 Alpha occ. eigenvalues -- -0.59231 -0.58360 -0.54593 -0.53179 -0.51766 Alpha occ. eigenvalues -- -0.51112 -0.48554 -0.47875 -0.46865 -0.46194 Alpha occ. eigenvalues -- -0.45762 -0.43662 -0.42900 -0.41247 -0.37440 Alpha occ. eigenvalues -- -0.35425 -0.35290 Alpha virt. eigenvalues -- 0.02339 0.03517 0.03761 0.04077 0.05239 Alpha virt. eigenvalues -- 0.05339 0.05654 0.06019 0.06440 0.07593 Alpha virt. eigenvalues -- 0.07854 0.08075 0.09285 0.10158 0.10467 Alpha virt. eigenvalues -- 0.10942 0.11009 0.11853 0.12448 0.12701 Alpha virt. eigenvalues -- 0.13384 0.13460 0.14007 0.14081 0.14402 Alpha virt. eigenvalues -- 0.14934 0.15192 0.15635 0.16146 0.17010 Alpha virt. eigenvalues -- 0.17346 0.17818 0.18316 0.18657 0.19279 Alpha virt. eigenvalues -- 0.19604 0.20000 0.20443 0.21431 0.22021 Alpha virt. eigenvalues -- 0.22569 0.22621 0.23064 0.23820 0.24233 Alpha virt. eigenvalues -- 0.24423 0.24984 0.25091 0.25843 0.26261 Alpha virt. eigenvalues -- 0.26959 0.27539 0.27842 0.27969 0.28531 Alpha virt. eigenvalues -- 0.29701 0.29984 0.30094 0.30815 0.31114 Alpha virt. eigenvalues -- 0.31479 0.32056 0.32769 0.33761 0.34382 Alpha virt. eigenvalues -- 0.34519 0.34876 0.35367 0.35884 0.35981 Alpha virt. eigenvalues -- 0.36286 0.36833 0.37185 0.37545 0.38209 Alpha virt. eigenvalues -- 0.38364 0.38738 0.39078 0.39661 0.40233 Alpha virt. eigenvalues -- 0.40343 0.40940 0.41032 0.41653 0.42214 Alpha virt. eigenvalues -- 0.42833 0.43159 0.43369 0.43835 0.44037 Alpha virt. eigenvalues -- 0.44306 0.44935 0.45924 0.46254 0.46779 Alpha virt. eigenvalues -- 0.47050 0.47092 0.47646 0.47984 0.48503 Alpha virt. eigenvalues -- 0.48686 0.49527 0.50476 0.50509 0.51389 Alpha virt. eigenvalues -- 0.51895 0.52479 0.52745 0.53289 0.53469 Alpha virt. eigenvalues -- 0.54170 0.54662 0.54885 0.55941 0.56446 Alpha virt. eigenvalues -- 0.56828 0.57562 0.57982 0.58715 0.59412 Alpha virt. eigenvalues -- 0.59748 0.60100 0.61054 0.61963 0.62256 Alpha virt. eigenvalues -- 0.63077 0.63545 0.64105 0.64438 0.65085 Alpha virt. eigenvalues -- 0.65537 0.66454 0.66764 0.67909 0.68806 Alpha virt. eigenvalues -- 0.69591 0.70000 0.70543 0.71105 0.71740 Alpha virt. eigenvalues -- 0.72329 0.73075 0.73339 0.74093 0.74602 Alpha virt. eigenvalues -- 0.75220 0.76119 0.76577 0.76805 0.77404 Alpha virt. eigenvalues -- 0.78208 0.79295 0.79538 0.80123 0.80849 Alpha virt. eigenvalues -- 0.81193 0.82117 0.82402 0.83242 0.83587 Alpha virt. eigenvalues -- 0.85024 0.85871 0.86114 0.87212 0.87262 Alpha virt. eigenvalues -- 0.87826 0.88207 0.88384 0.89481 0.89640 Alpha virt. eigenvalues -- 0.90030 0.90659 0.91596 0.92057 0.92544 Alpha virt. eigenvalues -- 0.92979 0.93749 0.94048 0.94747 0.95084 Alpha virt. eigenvalues -- 0.95289 0.96295 0.96758 0.97118 0.97400 Alpha virt. eigenvalues -- 0.98840 0.99678 1.00088 1.00498 1.01035 Alpha virt. eigenvalues -- 1.01859 1.02062 1.03037 1.03400 1.04368 Alpha virt. eigenvalues -- 1.04881 1.04920 1.06518 1.06734 1.07394 Alpha virt. eigenvalues -- 1.08703 1.09095 1.09485 1.09959 1.10628 Alpha virt. eigenvalues -- 1.10978 1.11935 1.12513 1.13650 1.14278 Alpha virt. eigenvalues -- 1.14894 1.15650 1.15950 1.16479 1.17191 Alpha virt. eigenvalues -- 1.17405 1.18092 1.18974 1.19740 1.20528 Alpha virt. eigenvalues -- 1.21066 1.21495 1.22434 1.23323 1.23645 Alpha virt. eigenvalues -- 1.23909 1.25434 1.25735 1.27051 1.27395 Alpha virt. eigenvalues -- 1.28454 1.29125 1.29740 1.30611 1.31979 Alpha virt. eigenvalues -- 1.33173 1.34084 1.34589 1.35362 1.35786 Alpha virt. eigenvalues -- 1.36238 1.37395 1.37748 1.39044 1.39355 Alpha virt. eigenvalues -- 1.40496 1.41048 1.42371 1.42754 1.43194 Alpha virt. eigenvalues -- 1.43467 1.43829 1.45026 1.45532 1.46210 Alpha virt. eigenvalues -- 1.46693 1.47847 1.49710 1.50407 1.50478 Alpha virt. eigenvalues -- 1.52010 1.52134 1.52581 1.53496 1.54676 Alpha virt. eigenvalues -- 1.55238 1.56037 1.56631 1.56965 1.57342 Alpha virt. eigenvalues -- 1.58184 1.58424 1.58947 1.59749 1.60380 Alpha virt. eigenvalues -- 1.60521 1.61722 1.62474 1.62726 1.63623 Alpha virt. eigenvalues -- 1.64766 1.64921 1.65081 1.65542 1.66984 Alpha virt. eigenvalues -- 1.67272 1.68008 1.68582 1.68984 1.70000 Alpha virt. eigenvalues -- 1.70543 1.71565 1.72181 1.73095 1.74181 Alpha virt. eigenvalues -- 1.74482 1.75088 1.76227 1.77030 1.77593 Alpha virt. eigenvalues -- 1.78485 1.78646 1.79786 1.80417 1.80503 Alpha virt. eigenvalues -- 1.81180 1.82169 1.83220 1.84450 1.84947 Alpha virt. eigenvalues -- 1.85711 1.86004 1.87042 1.87822 1.88331 Alpha virt. eigenvalues -- 1.89323 1.90724 1.91516 1.92036 1.92808 Alpha virt. eigenvalues -- 1.93964 1.95332 1.95608 1.96617 1.98162 Alpha virt. eigenvalues -- 1.99039 2.00175 2.00777 2.02534 2.03271 Alpha virt. eigenvalues -- 2.03753 2.04414 2.05155 2.06486 2.06577 Alpha virt. eigenvalues -- 2.07821 2.08576 2.09472 2.09930 2.10754 Alpha virt. eigenvalues -- 2.11354 2.11965 2.12389 2.14810 2.15892 Alpha virt. eigenvalues -- 2.16386 2.16939 2.17911 2.19226 2.20367 Alpha virt. eigenvalues -- 2.20701 2.21811 2.22580 2.23648 2.23933 Alpha virt. eigenvalues -- 2.25410 2.26967 2.27867 2.28957 2.30056 Alpha virt. eigenvalues -- 2.30374 2.31786 2.32756 2.33634 2.36095 Alpha virt. eigenvalues -- 2.36944 2.37300 2.38865 2.40167 2.41666 Alpha virt. eigenvalues -- 2.42164 2.44151 2.46016 2.48145 2.48683 Alpha virt. eigenvalues -- 2.50333 2.51969 2.52793 2.55160 2.56566 Alpha virt. eigenvalues -- 2.57192 2.58509 2.59545 2.60145 2.62861 Alpha virt. eigenvalues -- 2.63806 2.66610 2.67146 2.70507 2.72287 Alpha virt. eigenvalues -- 2.72501 2.73778 2.75367 2.77750 2.78223 Alpha virt. eigenvalues -- 2.80390 2.85197 2.85323 2.88706 2.90020 Alpha virt. eigenvalues -- 2.93411 2.94973 2.96029 2.99486 3.00930 Alpha virt. eigenvalues -- 3.02012 3.05037 3.06017 3.06525 3.09348 Alpha virt. eigenvalues -- 3.12322 3.13752 3.16788 3.19367 3.21585 Alpha virt. eigenvalues -- 3.24329 3.25721 3.28307 3.29115 3.29280 Alpha virt. eigenvalues -- 3.30051 3.32262 3.33688 3.34458 3.35297 Alpha virt. eigenvalues -- 3.37368 3.39822 3.42481 3.42998 3.44392 Alpha virt. eigenvalues -- 3.45057 3.46170 3.46792 3.48319 3.49188 Alpha virt. eigenvalues -- 3.50608 3.51980 3.53074 3.53741 3.55094 Alpha virt. eigenvalues -- 3.56735 3.56832 3.57997 3.58512 3.59116 Alpha virt. eigenvalues -- 3.59773 3.60605 3.62386 3.64314 3.64918 Alpha virt. eigenvalues -- 3.66696 3.67666 3.67997 3.69435 3.70626 Alpha virt. eigenvalues -- 3.71399 3.72790 3.74308 3.74425 3.75574 Alpha virt. eigenvalues -- 3.76813 3.77667 3.78321 3.79542 3.80136 Alpha virt. eigenvalues -- 3.81445 3.82661 3.84670 3.85954 3.86863 Alpha virt. eigenvalues -- 3.87047 3.88948 3.90293 3.91182 3.91806 Alpha virt. eigenvalues -- 3.92876 3.94103 3.95794 3.97122 3.98525 Alpha virt. eigenvalues -- 4.00150 4.00396 4.00603 4.02583 4.03575 Alpha virt. eigenvalues -- 4.05203 4.06556 4.06731 4.08292 4.08527 Alpha virt. eigenvalues -- 4.09317 4.10326 4.10669 4.12005 4.12583 Alpha virt. eigenvalues -- 4.14389 4.17100 4.17900 4.19210 4.20527 Alpha virt. eigenvalues -- 4.21482 4.23458 4.25002 4.26471 4.27477 Alpha virt. eigenvalues -- 4.28464 4.29677 4.31261 4.32103 4.32913 Alpha virt. eigenvalues -- 4.36980 4.37951 4.39402 4.40987 4.42066 Alpha virt. eigenvalues -- 4.44053 4.45419 4.47723 4.48901 4.49131 Alpha virt. eigenvalues -- 4.51201 4.53132 4.54305 4.54711 4.56380 Alpha virt. eigenvalues -- 4.56836 4.58457 4.58648 4.60793 4.62404 Alpha virt. eigenvalues -- 4.62679 4.63764 4.65220 4.67380 4.67799 Alpha virt. eigenvalues -- 4.69903 4.70041 4.71001 4.72426 4.73277 Alpha virt. eigenvalues -- 4.74379 4.78224 4.79366 4.79827 4.81164 Alpha virt. eigenvalues -- 4.83047 4.83847 4.86451 4.87848 4.89164 Alpha virt. eigenvalues -- 4.91501 4.93049 4.93936 4.94533 4.94591 Alpha virt. eigenvalues -- 4.96251 4.98276 5.00413 5.02062 5.04337 Alpha virt. eigenvalues -- 5.05157 5.06211 5.08123 5.08345 5.10555 Alpha virt. eigenvalues -- 5.12219 5.13248 5.14616 5.15962 5.17260 Alpha virt. eigenvalues -- 5.18219 5.20362 5.20845 5.21670 5.23702 Alpha virt. eigenvalues -- 5.24399 5.25945 5.26474 5.28950 5.29557 Alpha virt. eigenvalues -- 5.30936 5.32818 5.34811 5.36343 5.37277 Alpha virt. eigenvalues -- 5.39595 5.41156 5.42653 5.45885 5.47131 Alpha virt. eigenvalues -- 5.48941 5.50483 5.52975 5.55266 5.55936 Alpha virt. eigenvalues -- 5.56786 5.59404 5.60845 5.61695 5.63194 Alpha virt. eigenvalues -- 5.66605 5.70213 5.73037 5.79190 5.82098 Alpha virt. eigenvalues -- 5.85394 5.85717 5.87933 5.91234 5.91529 Alpha virt. eigenvalues -- 5.93974 5.95335 5.96318 5.97380 6.00413 Alpha virt. eigenvalues -- 6.02306 6.04530 6.07191 6.07283 6.10589 Alpha virt. eigenvalues -- 6.12224 6.15581 6.26100 6.29089 6.30821 Alpha virt. eigenvalues -- 6.35492 6.41153 6.45000 6.45917 6.50338 Alpha virt. eigenvalues -- 6.52164 6.54186 6.59445 6.62597 6.63802 Alpha virt. eigenvalues -- 6.64846 6.66118 6.66889 6.67685 6.68950 Alpha virt. eigenvalues -- 6.72222 6.75550 6.78674 6.80690 6.82346 Alpha virt. eigenvalues -- 6.86058 6.93730 6.99115 7.00866 7.07869 Alpha virt. eigenvalues -- 7.08161 7.17852 7.19959 7.21557 7.23633 Alpha virt. eigenvalues -- 7.29319 7.35231 7.37550 7.43253 7.47523 Alpha virt. eigenvalues -- 7.52750 7.65725 7.87046 7.92979 8.02405 Alpha virt. eigenvalues -- 8.30277 8.42861 13.80874 15.60590 16.28044 Alpha virt. eigenvalues -- 17.55463 17.82954 17.95680 18.10796 18.77733 Alpha virt. eigenvalues -- 19.89880 Beta occ. eigenvalues -- -19.35102 -19.29420 -19.26541 -10.35844 -10.35248 Beta occ. eigenvalues -- -10.29366 -10.28790 -10.28065 -10.27128 -1.26802 Beta occ. eigenvalues -- -1.14198 -0.96750 -0.88617 -0.85156 -0.79961 Beta occ. eigenvalues -- -0.79672 -0.70846 -0.65219 -0.62319 -0.59457 Beta occ. eigenvalues -- -0.57372 -0.55557 -0.53727 -0.52371 -0.51174 Beta occ. eigenvalues -- -0.49927 -0.47877 -0.47525 -0.46604 -0.45725 Beta occ. eigenvalues -- -0.45517 -0.43158 -0.41906 -0.41105 -0.37435 Beta occ. eigenvalues -- -0.33553 Beta virt. eigenvalues -- -0.01980 0.02342 0.03526 0.03768 0.04099 Beta virt. eigenvalues -- 0.05264 0.05379 0.05657 0.06035 0.06433 Beta virt. eigenvalues -- 0.07649 0.07872 0.08113 0.09308 0.10163 Beta virt. eigenvalues -- 0.10500 0.10947 0.11039 0.11866 0.12472 Beta virt. eigenvalues -- 0.12751 0.13450 0.13481 0.14076 0.14160 Beta virt. eigenvalues -- 0.14442 0.14970 0.15239 0.15656 0.16224 Beta virt. eigenvalues -- 0.17040 0.17439 0.17918 0.18325 0.18709 Beta virt. eigenvalues -- 0.19360 0.19672 0.20088 0.20662 0.21440 Beta virt. eigenvalues -- 0.22041 0.22592 0.22741 0.23133 0.23884 Beta virt. eigenvalues -- 0.24417 0.24802 0.25065 0.25246 0.25973 Beta virt. eigenvalues -- 0.26283 0.27027 0.27801 0.28058 0.28086 Beta virt. eigenvalues -- 0.28603 0.29838 0.30031 0.30207 0.30876 Beta virt. eigenvalues -- 0.31165 0.31621 0.32277 0.32813 0.33797 Beta virt. eigenvalues -- 0.34437 0.34565 0.34917 0.35420 0.35922 Beta virt. eigenvalues -- 0.35987 0.36350 0.36856 0.37204 0.37589 Beta virt. eigenvalues -- 0.38209 0.38407 0.38766 0.39089 0.39676 Beta virt. eigenvalues -- 0.40244 0.40390 0.40988 0.41058 0.41684 Beta virt. eigenvalues -- 0.42257 0.42870 0.43170 0.43375 0.43889 Beta virt. eigenvalues -- 0.44044 0.44320 0.44973 0.45960 0.46281 Beta virt. eigenvalues -- 0.46821 0.47096 0.47128 0.47647 0.48019 Beta virt. eigenvalues -- 0.48508 0.48720 0.49566 0.50492 0.50546 Beta virt. eigenvalues -- 0.51396 0.51908 0.52497 0.52760 0.53313 Beta virt. eigenvalues -- 0.53513 0.54199 0.54676 0.54919 0.55975 Beta virt. eigenvalues -- 0.56469 0.56850 0.57583 0.57997 0.58800 Beta virt. eigenvalues -- 0.59430 0.59762 0.60124 0.61120 0.62012 Beta virt. eigenvalues -- 0.62266 0.63103 0.63550 0.64136 0.64487 Beta virt. eigenvalues -- 0.65099 0.65556 0.66487 0.66789 0.67994 Beta virt. eigenvalues -- 0.68945 0.69635 0.70097 0.70597 0.71502 Beta virt. eigenvalues -- 0.71772 0.72352 0.73141 0.73347 0.74160 Beta virt. eigenvalues -- 0.74637 0.75281 0.76132 0.76623 0.76832 Beta virt. eigenvalues -- 0.77482 0.78341 0.79336 0.79809 0.80254 Beta virt. eigenvalues -- 0.81008 0.81265 0.82247 0.82432 0.83329 Beta virt. eigenvalues -- 0.83618 0.85040 0.85996 0.86194 0.87250 Beta virt. eigenvalues -- 0.87397 0.87866 0.88266 0.88389 0.89562 Beta virt. eigenvalues -- 0.89719 0.90057 0.90712 0.91722 0.92180 Beta virt. eigenvalues -- 0.92578 0.93065 0.93801 0.94113 0.94788 Beta virt. eigenvalues -- 0.95196 0.95337 0.96310 0.96790 0.97139 Beta virt. eigenvalues -- 0.97488 0.98959 0.99705 1.00114 1.00535 Beta virt. eigenvalues -- 1.01098 1.02032 1.02148 1.03100 1.03480 Beta virt. eigenvalues -- 1.04447 1.04912 1.05040 1.06540 1.06785 Beta virt. eigenvalues -- 1.07492 1.08716 1.09131 1.09589 1.10016 Beta virt. eigenvalues -- 1.10668 1.11044 1.11954 1.12556 1.13702 Beta virt. eigenvalues -- 1.14427 1.14942 1.15751 1.15990 1.16496 Beta virt. eigenvalues -- 1.17209 1.17426 1.18139 1.19000 1.19767 Beta virt. eigenvalues -- 1.20570 1.21126 1.21607 1.22495 1.23373 Beta virt. eigenvalues -- 1.23652 1.23924 1.25455 1.25762 1.27071 Beta virt. eigenvalues -- 1.27421 1.28512 1.29170 1.29805 1.30658 Beta virt. eigenvalues -- 1.32005 1.33274 1.34191 1.34638 1.35380 Beta virt. eigenvalues -- 1.35822 1.36273 1.37410 1.37765 1.39054 Beta virt. eigenvalues -- 1.39392 1.40531 1.41085 1.42527 1.42857 Beta virt. eigenvalues -- 1.43418 1.43694 1.43924 1.45052 1.45603 Beta virt. eigenvalues -- 1.46245 1.46798 1.47970 1.49771 1.50422 Beta virt. eigenvalues -- 1.50561 1.52071 1.52234 1.52609 1.53618 Beta virt. eigenvalues -- 1.54725 1.55289 1.56100 1.56905 1.57015 Beta virt. eigenvalues -- 1.57372 1.58220 1.58642 1.58993 1.59790 Beta virt. eigenvalues -- 1.60458 1.60613 1.61753 1.62541 1.62771 Beta virt. eigenvalues -- 1.63696 1.64829 1.65034 1.65122 1.65709 Beta virt. eigenvalues -- 1.67087 1.67306 1.68032 1.68697 1.69041 Beta virt. eigenvalues -- 1.70100 1.70696 1.71601 1.72286 1.73135 Beta virt. eigenvalues -- 1.74233 1.74552 1.75263 1.76323 1.77098 Beta virt. eigenvalues -- 1.77688 1.78564 1.78688 1.79866 1.80467 Beta virt. eigenvalues -- 1.80566 1.81264 1.82255 1.83350 1.84509 Beta virt. eigenvalues -- 1.85048 1.85778 1.86050 1.87148 1.87875 Beta virt. eigenvalues -- 1.88396 1.89424 1.90882 1.91576 1.92111 Beta virt. eigenvalues -- 1.92899 1.94095 1.95478 1.95675 1.96796 Beta virt. eigenvalues -- 1.98249 1.99141 2.00292 2.00943 2.02596 Beta virt. eigenvalues -- 2.03487 2.03960 2.04617 2.05327 2.06616 Beta virt. eigenvalues -- 2.06836 2.07958 2.08751 2.09546 2.10096 Beta virt. eigenvalues -- 2.10832 2.11628 2.12261 2.12622 2.15037 Beta virt. eigenvalues -- 2.16208 2.16566 2.17214 2.18206 2.19524 Beta virt. eigenvalues -- 2.21038 2.21154 2.21994 2.23187 2.23838 Beta virt. eigenvalues -- 2.24425 2.25711 2.27639 2.28101 2.29197 Beta virt. eigenvalues -- 2.30266 2.30729 2.32058 2.33300 2.33726 Beta virt. eigenvalues -- 2.36202 2.37116 2.37432 2.39071 2.40564 Beta virt. eigenvalues -- 2.41851 2.42399 2.44442 2.46154 2.48226 Beta virt. eigenvalues -- 2.48881 2.50476 2.52348 2.53000 2.55495 Beta virt. eigenvalues -- 2.56920 2.57370 2.58660 2.59737 2.60294 Beta virt. eigenvalues -- 2.63093 2.64380 2.66850 2.67465 2.70943 Beta virt. eigenvalues -- 2.72591 2.72916 2.73860 2.75487 2.78078 Beta virt. eigenvalues -- 2.78414 2.80635 2.85335 2.85553 2.88793 Beta virt. eigenvalues -- 2.90136 2.93696 2.95184 2.96248 2.99798 Beta virt. eigenvalues -- 3.01153 3.02178 3.05172 3.06247 3.06740 Beta virt. eigenvalues -- 3.09634 3.12581 3.14000 3.16885 3.19544 Beta virt. eigenvalues -- 3.21819 3.24953 3.25801 3.28387 3.29294 Beta virt. eigenvalues -- 3.29713 3.30157 3.32574 3.33842 3.34878 Beta virt. eigenvalues -- 3.35555 3.37463 3.39940 3.42555 3.43292 Beta virt. eigenvalues -- 3.44432 3.45092 3.46273 3.46850 3.48546 Beta virt. eigenvalues -- 3.49244 3.50820 3.52127 3.53145 3.53866 Beta virt. eigenvalues -- 3.55233 3.56765 3.56916 3.58028 3.58575 Beta virt. eigenvalues -- 3.59172 3.59841 3.60736 3.62406 3.64367 Beta virt. eigenvalues -- 3.64974 3.66730 3.67745 3.68020 3.69496 Beta virt. eigenvalues -- 3.70649 3.71439 3.72843 3.74356 3.74469 Beta virt. eigenvalues -- 3.75616 3.76862 3.77752 3.78416 3.79570 Beta virt. eigenvalues -- 3.80224 3.81499 3.82693 3.84739 3.86035 Beta virt. eigenvalues -- 3.86938 3.87095 3.88995 3.90328 3.91228 Beta virt. eigenvalues -- 3.91893 3.92917 3.94138 3.95870 3.97195 Beta virt. eigenvalues -- 3.98593 4.00291 4.00444 4.00645 4.02616 Beta virt. eigenvalues -- 4.03626 4.05265 4.06610 4.06786 4.08428 Beta virt. eigenvalues -- 4.08571 4.09372 4.10370 4.10741 4.12076 Beta virt. eigenvalues -- 4.12648 4.14410 4.17224 4.17983 4.19366 Beta virt. eigenvalues -- 4.20597 4.21646 4.23532 4.25066 4.26550 Beta virt. eigenvalues -- 4.27521 4.28519 4.29714 4.31382 4.32156 Beta virt. eigenvalues -- 4.33032 4.37081 4.38179 4.39487 4.41060 Beta virt. eigenvalues -- 4.42574 4.44508 4.45696 4.47787 4.48982 Beta virt. eigenvalues -- 4.49177 4.51289 4.53182 4.54379 4.54861 Beta virt. eigenvalues -- 4.56500 4.57331 4.58584 4.58978 4.60822 Beta virt. eigenvalues -- 4.62533 4.62745 4.63958 4.65630 4.67557 Beta virt. eigenvalues -- 4.68160 4.69959 4.70540 4.71535 4.72662 Beta virt. eigenvalues -- 4.73780 4.74512 4.78579 4.79666 4.80241 Beta virt. eigenvalues -- 4.81759 4.83351 4.83885 4.86718 4.87975 Beta virt. eigenvalues -- 4.89568 4.91774 4.93094 4.94036 4.94600 Beta virt. eigenvalues -- 4.94717 4.96469 4.98702 5.00547 5.02116 Beta virt. eigenvalues -- 5.04421 5.05320 5.06283 5.08157 5.08430 Beta virt. eigenvalues -- 5.10666 5.12296 5.13331 5.14639 5.16004 Beta virt. eigenvalues -- 5.17311 5.18360 5.20418 5.20895 5.21706 Beta virt. eigenvalues -- 5.23782 5.24478 5.25991 5.26513 5.28996 Beta virt. eigenvalues -- 5.29675 5.31011 5.32869 5.34942 5.36381 Beta virt. eigenvalues -- 5.37299 5.39638 5.41180 5.42673 5.45915 Beta virt. eigenvalues -- 5.47171 5.48972 5.50531 5.53053 5.55331 Beta virt. eigenvalues -- 5.55988 5.56855 5.59455 5.60867 5.61731 Beta virt. eigenvalues -- 5.63257 5.66707 5.70257 5.73310 5.79790 Beta virt. eigenvalues -- 5.82197 5.85491 5.85940 5.88135 5.91419 Beta virt. eigenvalues -- 5.91638 5.94140 5.95396 5.96523 5.97518 Beta virt. eigenvalues -- 6.00841 6.02861 6.05447 6.07636 6.08521 Beta virt. eigenvalues -- 6.10808 6.12404 6.16274 6.28187 6.31481 Beta virt. eigenvalues -- 6.34317 6.37444 6.41696 6.45156 6.46224 Beta virt. eigenvalues -- 6.51459 6.53305 6.55932 6.59611 6.63825 Beta virt. eigenvalues -- 6.64033 6.65645 6.67089 6.67839 6.68943 Beta virt. eigenvalues -- 6.69915 6.72751 6.75992 6.79671 6.80896 Beta virt. eigenvalues -- 6.87835 6.90831 6.95273 7.00916 7.03861 Beta virt. eigenvalues -- 7.08078 7.10186 7.18144 7.20989 7.22993 Beta virt. eigenvalues -- 7.26640 7.30380 7.35664 7.39991 7.44761 Beta virt. eigenvalues -- 7.47552 7.55746 7.65853 7.88163 7.92996 Beta virt. eigenvalues -- 8.03658 8.30309 8.43864 13.83665 15.61982 Beta virt. eigenvalues -- 16.28046 17.55472 17.82962 17.95711 18.10788 Beta virt. eigenvalues -- 18.77741 19.89911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371206 0.487967 0.013313 -0.004879 -0.101640 0.001874 2 C 0.487967 6.984867 0.558622 0.277092 -0.546438 -0.186459 3 H 0.013313 0.558622 0.412205 -0.018442 -0.127652 -0.052280 4 H -0.004879 0.277092 -0.018442 0.342183 0.057663 -0.009047 5 C -0.101640 -0.546438 -0.127652 0.057663 7.562614 -0.608795 6 C 0.001874 -0.186459 -0.052280 -0.009047 -0.608795 6.779783 7 H 0.001570 0.031996 0.003438 0.001678 -0.086598 0.495397 8 H -0.007737 -0.145412 -0.043550 0.006123 -0.106374 0.345352 9 C 0.000608 0.013163 0.007754 -0.009896 -0.021774 -0.186367 10 H -0.001846 -0.016156 0.000171 -0.000836 0.028836 -0.100524 11 C 0.001419 0.002007 -0.001600 0.000691 -0.014396 0.062549 12 H 0.000064 0.002732 0.000269 0.000270 -0.002908 -0.011714 13 H 0.000065 -0.000614 -0.000052 -0.000019 0.004936 -0.005442 14 H 0.000149 0.001240 0.000005 -0.000351 0.001436 -0.013499 15 C -0.038403 -0.120279 -0.011509 -0.005659 -0.798060 -0.005100 16 H -0.020335 -0.092288 -0.007835 -0.000036 -0.185912 0.024356 17 H 0.000250 -0.005734 -0.001343 0.001029 0.086301 0.002264 18 H 0.002328 0.021737 0.001473 -0.001329 -0.101195 -0.039662 19 O 0.002298 0.107062 0.029319 -0.000609 -0.518054 -0.005429 20 O 0.017870 0.056016 0.008841 -0.000424 -0.243193 -0.016317 21 O -0.002298 -0.016513 -0.006856 0.007638 -0.041540 0.024387 22 H -0.000142 0.002462 0.000763 -0.004246 0.007825 -0.032457 7 8 9 10 11 12 1 H 0.001570 -0.007737 0.000608 -0.001846 0.001419 0.000064 2 C 0.031996 -0.145412 0.013163 -0.016156 0.002007 0.002732 3 H 0.003438 -0.043550 0.007754 0.000171 -0.001600 0.000269 4 H 0.001678 0.006123 -0.009896 -0.000836 0.000691 0.000270 5 C -0.086598 -0.106374 -0.021774 0.028836 -0.014396 -0.002908 6 C 0.495397 0.345352 -0.186367 -0.100524 0.062549 -0.011714 7 H 0.517036 -0.086052 -0.050779 -0.029001 0.018241 0.001309 8 H -0.086052 0.682844 0.004469 0.025225 -0.046041 -0.014728 9 C -0.050779 0.004469 5.542972 0.534401 -0.396534 -0.015935 10 H -0.029001 0.025225 0.534401 0.546045 -0.129134 -0.010073 11 C 0.018241 -0.046041 -0.396534 -0.129134 6.424707 0.433387 12 H 0.001309 -0.014728 -0.015935 -0.010073 0.433387 0.338062 13 H 0.003816 -0.004440 -0.038780 -0.006063 0.433427 0.009489 14 H -0.005467 -0.008103 -0.043877 -0.012269 0.408276 0.012923 15 C -0.074534 0.067801 -0.008997 0.016987 -0.009600 0.001883 16 H -0.005585 0.009416 0.003877 0.014007 -0.002566 -0.000304 17 H 0.007046 0.003114 -0.017246 -0.023580 0.001671 0.000123 18 H -0.024335 0.004852 0.003086 0.002203 0.002433 0.001063 19 O 0.023870 -0.003950 -0.003767 0.002909 -0.002080 0.000477 20 O -0.004576 -0.000203 -0.000537 -0.000589 -0.000230 -0.000094 21 O 0.012294 -0.016763 -0.096300 -0.041491 0.046739 0.002768 22 H -0.003510 0.001853 0.038948 0.016658 -0.005303 -0.001523 13 14 15 16 17 18 1 H 0.000065 0.000149 -0.038403 -0.020335 0.000250 0.002328 2 C -0.000614 0.001240 -0.120279 -0.092288 -0.005734 0.021737 3 H -0.000052 0.000005 -0.011509 -0.007835 -0.001343 0.001473 4 H -0.000019 -0.000351 -0.005659 -0.000036 0.001029 -0.001329 5 C 0.004936 0.001436 -0.798060 -0.185912 0.086301 -0.101195 6 C -0.005442 -0.013499 -0.005100 0.024356 0.002264 -0.039662 7 H 0.003816 -0.005467 -0.074534 -0.005585 0.007046 -0.024335 8 H -0.004440 -0.008103 0.067801 0.009416 0.003114 0.004852 9 C -0.038780 -0.043877 -0.008997 0.003877 -0.017246 0.003086 10 H -0.006063 -0.012269 0.016987 0.014007 -0.023580 0.002203 11 C 0.433427 0.408276 -0.009600 -0.002566 0.001671 0.002433 12 H 0.009489 0.012923 0.001883 -0.000304 0.000123 0.001063 13 H 0.345784 -0.011825 -0.001976 -0.000135 -0.000077 -0.000486 14 H -0.011825 0.390406 0.001701 -0.000315 -0.000101 0.001058 15 C -0.001976 0.001701 6.828004 0.589473 0.253354 0.438247 16 H -0.000135 -0.000315 0.589473 0.543983 -0.070633 -0.027269 17 H -0.000077 -0.000101 0.253354 -0.070633 0.458312 -0.011041 18 H -0.000486 0.001058 0.438247 -0.027269 -0.011041 0.417552 19 O 0.000033 -0.000121 0.119726 0.023010 -0.005893 0.021320 20 O -0.000002 -0.000067 0.083786 -0.016796 0.003439 0.010868 21 O -0.002268 0.012743 0.013022 0.000669 0.015766 -0.000372 22 H -0.001373 0.006531 -0.001303 0.000884 -0.003299 -0.000382 19 20 21 22 1 H 0.002298 0.017870 -0.002298 -0.000142 2 C 0.107062 0.056016 -0.016513 0.002462 3 H 0.029319 0.008841 -0.006856 0.000763 4 H -0.000609 -0.000424 0.007638 -0.004246 5 C -0.518054 -0.243193 -0.041540 0.007825 6 C -0.005429 -0.016317 0.024387 -0.032457 7 H 0.023870 -0.004576 0.012294 -0.003510 8 H -0.003950 -0.000203 -0.016763 0.001853 9 C -0.003767 -0.000537 -0.096300 0.038948 10 H 0.002909 -0.000589 -0.041491 0.016658 11 C -0.002080 -0.000230 0.046739 -0.005303 12 H 0.000477 -0.000094 0.002768 -0.001523 13 H 0.000033 -0.000002 -0.002268 -0.001373 14 H -0.000121 -0.000067 0.012743 0.006531 15 C 0.119726 0.083786 0.013022 -0.001303 16 H 0.023010 -0.016796 0.000669 0.000884 17 H -0.005893 0.003439 0.015766 -0.003299 18 H 0.021320 0.010868 -0.000372 -0.000382 19 O 8.821642 -0.301799 0.002120 -0.000052 20 O -0.301799 8.851692 0.000403 -0.000001 21 O 0.002120 0.000403 8.455693 0.179314 22 H -0.000052 -0.000001 0.179314 0.773219 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003495 -0.007362 -0.001981 0.003711 0.003351 -0.002338 2 C -0.007362 -0.051764 -0.014811 0.016164 0.053792 -0.020123 3 H -0.001981 -0.014811 -0.000420 0.002177 0.005014 0.003126 4 H 0.003711 0.016164 0.002177 -0.005770 -0.003424 -0.003016 5 C 0.003351 0.053792 0.005014 -0.003424 -0.105808 -0.029172 6 C -0.002338 -0.020123 0.003126 -0.003016 -0.029172 0.074496 7 H -0.000358 -0.004723 -0.000368 0.000353 -0.003947 -0.008320 8 H 0.001036 0.011041 0.003665 -0.003502 -0.021639 0.003306 9 C 0.000020 -0.001901 -0.000718 0.000249 -0.019361 -0.008995 10 H 0.000163 0.004130 0.000151 0.000732 -0.008997 -0.009815 11 C 0.000053 0.000323 -0.000289 0.000305 0.000588 0.002803 12 H -0.000014 -0.000053 -0.000042 0.000058 -0.000966 -0.002916 13 H -0.000004 -0.000054 -0.000019 0.000013 -0.000186 0.000304 14 H 0.000002 -0.000061 0.000006 -0.000005 0.000403 0.000136 15 C 0.004626 0.037778 0.005652 -0.007098 0.084695 -0.007297 16 H 0.001807 0.012485 0.001013 -0.001262 0.019102 -0.002440 17 H -0.001156 -0.011040 -0.000457 0.000162 -0.011050 0.000976 18 H 0.000207 0.001770 0.000067 -0.000122 -0.002171 0.002679 19 O -0.002751 -0.030632 0.000301 -0.000242 0.020817 0.040642 20 O 0.001566 0.004647 -0.003942 0.001920 0.005057 -0.012119 21 O 0.000036 0.000111 0.000265 -0.000179 0.001039 0.000132 22 H -0.000022 -0.000505 -0.000001 -0.000362 0.000083 0.000620 7 8 9 10 11 12 1 H -0.000358 0.001036 0.000020 0.000163 0.000053 -0.000014 2 C -0.004723 0.011041 -0.001901 0.004130 0.000323 -0.000053 3 H -0.000368 0.003665 -0.000718 0.000151 -0.000289 -0.000042 4 H 0.000353 -0.003502 0.000249 0.000732 0.000305 0.000058 5 C -0.003947 -0.021639 -0.019361 -0.008997 0.000588 -0.000966 6 C -0.008320 0.003306 -0.008995 -0.009815 0.002803 -0.002916 7 H 0.005097 -0.004152 0.002382 0.005066 0.000218 0.001289 8 H -0.004152 0.025104 0.010169 -0.009057 -0.005293 -0.003588 9 C 0.002382 0.010169 0.007147 0.002207 -0.001787 0.001168 10 H 0.005066 -0.009057 0.002207 0.015376 0.004116 0.003081 11 C 0.000218 -0.005293 -0.001787 0.004116 -0.000325 0.001016 12 H 0.001289 -0.003588 0.001168 0.003081 0.001016 0.001683 13 H 0.000142 -0.000188 -0.000178 0.000684 -0.000583 0.000074 14 H -0.000714 0.000742 0.000674 -0.000233 -0.000235 -0.000523 15 C 0.006174 -0.010499 0.001335 -0.004362 0.000010 -0.000033 16 H 0.000880 -0.001328 -0.000011 -0.000768 0.000126 0.000055 17 H -0.000948 0.002507 -0.001942 -0.000286 -0.000714 -0.000229 18 H -0.000129 -0.001443 0.002263 0.001428 0.000365 0.000117 19 O -0.000903 0.001460 0.004363 0.001177 0.000368 0.000225 20 O 0.001045 0.000784 -0.000344 -0.000103 -0.000104 -0.000019 21 O 0.000348 -0.001426 -0.000310 0.000393 0.000673 0.000230 22 H -0.000567 0.002763 0.000885 -0.004325 -0.001338 -0.000544 13 14 15 16 17 18 1 H -0.000004 0.000002 0.004626 0.001807 -0.001156 0.000207 2 C -0.000054 -0.000061 0.037778 0.012485 -0.011040 0.001770 3 H -0.000019 0.000006 0.005652 0.001013 -0.000457 0.000067 4 H 0.000013 -0.000005 -0.007098 -0.001262 0.000162 -0.000122 5 C -0.000186 0.000403 0.084695 0.019102 -0.011050 -0.002171 6 C 0.000304 0.000136 -0.007297 -0.002440 0.000976 0.002679 7 H 0.000142 -0.000714 0.006174 0.000880 -0.000948 -0.000129 8 H -0.000188 0.000742 -0.010499 -0.001328 0.002507 -0.001443 9 C -0.000178 0.000674 0.001335 -0.000011 -0.001942 0.002263 10 H 0.000684 -0.000233 -0.004362 -0.000768 -0.000286 0.001428 11 C -0.000583 -0.000235 0.000010 0.000126 -0.000714 0.000365 12 H 0.000074 -0.000523 -0.000033 0.000055 -0.000229 0.000117 13 H 0.000155 -0.000206 0.000187 0.000017 -0.000064 0.000057 14 H -0.000206 0.000337 -0.000303 -0.000015 0.000013 -0.000023 15 C 0.000187 -0.000303 -0.070720 -0.023682 0.024319 -0.005752 16 H 0.000017 -0.000015 -0.023682 -0.016416 0.008698 0.001360 17 H -0.000064 0.000013 0.024319 0.008698 -0.006532 -0.003208 18 H 0.000057 -0.000023 -0.005752 0.001360 -0.003208 0.003319 19 O 0.000034 -0.000016 -0.033036 -0.004404 -0.001129 0.004299 20 O -0.000004 -0.000019 -0.002137 0.001081 0.002113 -0.004039 21 O 0.000235 -0.000143 -0.000857 -0.000076 0.000240 -0.000153 22 H -0.000410 0.000216 -0.000146 -0.000059 0.000448 -0.000057 19 20 21 22 1 H -0.002751 0.001566 0.000036 -0.000022 2 C -0.030632 0.004647 0.000111 -0.000505 3 H 0.000301 -0.003942 0.000265 -0.000001 4 H -0.000242 0.001920 -0.000179 -0.000362 5 C 0.020817 0.005057 0.001039 0.000083 6 C 0.040642 -0.012119 0.000132 0.000620 7 H -0.000903 0.001045 0.000348 -0.000567 8 H 0.001460 0.000784 -0.001426 0.002763 9 C 0.004363 -0.000344 -0.000310 0.000885 10 H 0.001177 -0.000103 0.000393 -0.004325 11 C 0.000368 -0.000104 0.000673 -0.001338 12 H 0.000225 -0.000019 0.000230 -0.000544 13 H 0.000034 -0.000004 0.000235 -0.000410 14 H -0.000016 -0.000019 -0.000143 0.000216 15 C -0.033036 -0.002137 -0.000857 -0.000146 16 H -0.004404 0.001081 -0.000076 -0.000059 17 H -0.001129 0.002113 0.000240 0.000448 18 H 0.004299 -0.004039 -0.000153 -0.000057 19 O 0.472613 -0.177752 -0.000085 -0.000040 20 O -0.177752 0.888465 -0.000028 -0.000023 21 O -0.000085 -0.000028 0.000359 -0.000774 22 H -0.000040 -0.000023 -0.000774 0.003945 Mulliken charges and spin densities: 1 2 1 H 0.276297 -0.002901 2 C -1.417071 -0.000789 3 H 0.234946 -0.001611 4 H 0.361406 0.000860 5 C 1.754917 -0.012781 6 C -0.462869 0.022669 7 H 0.252747 -0.002135 8 H 0.332304 0.000462 9 C 0.741513 -0.002683 10 H 0.184122 0.000756 11 C -1.228064 0.000295 12 H 0.252461 0.000072 13 H 0.276003 0.000008 14 H 0.259528 0.000031 15 C -1.338567 -0.001146 16 H 0.220334 -0.003837 17 H 0.306276 0.000722 18 H 0.277852 0.000831 19 O -0.312031 0.295310 20 O -0.448085 0.706045 21 O -0.549154 0.000032 22 H 0.025135 -0.000210 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.544422 -0.004441 5 C 1.754917 -0.012781 6 C 0.122182 0.020996 9 C 0.925635 -0.001926 11 C -0.440073 0.000406 15 C -0.534105 -0.003431 19 O -0.312031 0.295310 20 O -0.448085 0.706045 21 O -0.524019 -0.000178 Electronic spatial extent (au): = 1470.1375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0312 Y= 0.5046 Z= 1.2228 Tot= 4.2427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9631 YY= -56.5492 ZZ= -54.9207 XY= -2.8232 XZ= 1.0438 YZ= 0.4953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1521 YY= 0.2618 ZZ= 1.8903 XY= -2.8232 XZ= 1.0438 YZ= 0.4953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.6686 YYY= 0.7473 ZZZ= -3.3233 XYY= 3.6740 XXY= 17.1108 XXZ= 7.8543 XZZ= -4.2024 YZZ= -0.8807 YYZ= 2.7381 XYZ= 4.2397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1289.6774 YYYY= -333.6108 ZZZZ= -248.4875 XXXY= 31.2208 XXXZ= 10.8640 YYYX= 26.1698 YYYZ= 0.1401 ZZZX= 3.0035 ZZZY= 1.5679 XXYY= -259.1795 XXZZ= -252.5631 YYZZ= -100.2513 XXYZ= 5.8688 YYXZ= 4.3923 ZZXY= 6.1907 N-N= 5.046423639080D+02 E-N=-2.089542130664D+03 KE= 4.593250588235D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48761 -0.17399 -0.16265 2 C(13) 0.00228 2.56491 0.91522 0.85556 3 H(1) -0.00024 -1.06948 -0.38162 -0.35674 4 H(1) -0.00044 -1.98175 -0.70714 -0.66104 5 C(13) -0.00931 -10.46753 -3.73507 -3.49159 6 C(13) -0.00109 -1.22108 -0.43571 -0.40731 7 H(1) -0.00020 -0.91074 -0.32497 -0.30379 8 H(1) -0.00001 -0.05024 -0.01793 -0.01676 9 C(13) -0.00079 -0.88984 -0.31752 -0.29682 10 H(1) 0.00006 0.28975 0.10339 0.09665 11 C(13) -0.00005 -0.05165 -0.01843 -0.01723 12 H(1) 0.00000 0.00520 0.00186 0.00173 13 H(1) -0.00002 -0.07951 -0.02837 -0.02652 14 H(1) 0.00000 -0.00351 -0.00125 -0.00117 15 C(13) 0.00310 3.48275 1.24273 1.16172 16 H(1) -0.00021 -0.92543 -0.33022 -0.30869 17 H(1) -0.00035 -1.58250 -0.56467 -0.52786 18 H(1) -0.00021 -0.95331 -0.34016 -0.31799 19 O(17) 0.03953 -23.96166 -8.55012 -7.99275 20 O(17) 0.04024 -24.39056 -8.70316 -8.13581 21 O(17) 0.00003 -0.01825 -0.00651 -0.00609 22 H(1) 0.00000 -0.01270 -0.00453 -0.00424 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004113 0.012140 -0.008026 2 Atom -0.004982 0.016215 -0.011233 3 Atom -0.001574 0.001163 0.000411 4 Atom 0.000959 0.002504 -0.003464 5 Atom 0.007411 -0.001199 -0.006212 6 Atom 0.009556 -0.004827 -0.004729 7 Atom 0.009794 -0.004415 -0.005378 8 Atom 0.006679 -0.004132 -0.002547 9 Atom 0.002382 -0.001137 -0.001246 10 Atom 0.002552 -0.001455 -0.001098 11 Atom 0.001696 -0.000882 -0.000814 12 Atom 0.001588 -0.000754 -0.000834 13 Atom 0.001078 -0.000551 -0.000526 14 Atom 0.001520 -0.000787 -0.000733 15 Atom -0.005116 -0.006582 0.011699 16 Atom -0.003391 -0.000658 0.004049 17 Atom 0.000944 -0.000266 -0.000677 18 Atom -0.000272 -0.004790 0.005062 19 Atom -0.836542 -0.533204 1.369746 20 Atom -1.512010 -0.964020 2.476030 21 Atom 0.001775 -0.000493 -0.001282 22 Atom 0.001133 -0.000412 -0.000722 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006135 -0.001487 -0.002711 2 Atom 0.001469 0.000362 -0.009857 3 Atom 0.005062 -0.004667 -0.006171 4 Atom 0.004471 -0.000205 -0.000704 5 Atom 0.009399 0.003004 0.001728 6 Atom 0.001358 0.000128 -0.000957 7 Atom -0.005018 0.001037 -0.000539 8 Atom 0.000411 -0.004153 -0.000150 9 Atom 0.000257 -0.000084 -0.000102 10 Atom 0.000581 0.001465 0.000223 11 Atom 0.000007 0.000077 -0.000015 12 Atom -0.000586 0.000191 -0.000046 13 Atom 0.000036 0.000127 -0.000006 14 Atom -0.000097 -0.000402 0.000002 15 Atom 0.001550 -0.000317 0.015067 16 Atom 0.004248 0.006049 0.010630 17 Atom 0.003705 0.002783 0.002981 18 Atom 0.000705 0.006983 0.000715 19 Atom 0.017536 0.087734 -0.788301 20 Atom -0.034540 0.137767 -1.423698 21 Atom 0.001475 0.000046 -0.000058 22 Atom 0.000802 0.000143 0.000057 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.567 -1.630 -1.523 0.2513 0.0521 0.9665 1 H(1) Bbb -0.0060 -3.226 -1.151 -1.076 0.9141 -0.3411 -0.2193 Bcc 0.0146 7.792 2.781 2.599 0.3182 0.9386 -0.1333 Baa -0.0145 -1.942 -0.693 -0.648 -0.0839 0.3084 0.9476 2 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 0.9951 -0.0243 0.0960 Bcc 0.0195 2.611 0.932 0.871 0.0527 0.9510 -0.3048 Baa -0.0055 -2.914 -1.040 -0.972 -0.6404 0.7252 0.2531 3 H(1) Bbb -0.0053 -2.849 -1.016 -0.950 0.5945 0.2595 0.7611 Bcc 0.0108 5.762 2.056 1.922 0.4862 0.6378 -0.5973 Baa -0.0036 -1.930 -0.689 -0.644 -0.2206 0.2689 0.9375 4 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.7352 -0.5858 0.3411 Bcc 0.0063 3.369 1.202 1.124 0.6409 0.7646 -0.0685 Baa -0.0073 -0.978 -0.349 -0.326 -0.5559 0.7673 0.3197 5 C(13) Bbb -0.0067 -0.905 -0.323 -0.302 0.0406 -0.3591 0.9324 Bcc 0.0140 1.883 0.672 0.628 0.8302 0.5313 0.1685 Baa -0.0058 -0.780 -0.278 -0.260 -0.0713 0.7435 0.6649 6 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 0.0599 -0.6622 0.7469 Bcc 0.0097 1.299 0.464 0.433 0.9957 0.0930 0.0027 Baa -0.0061 -3.240 -1.156 -1.081 0.2687 0.9130 0.3071 7 H(1) Bbb -0.0054 -2.877 -1.027 -0.960 -0.1552 -0.2736 0.9492 Bcc 0.0115 6.117 2.183 2.041 0.9507 -0.3027 0.0682 Baa -0.0042 -2.215 -0.790 -0.739 -0.2206 0.8422 -0.4920 8 H(1) Bbb -0.0041 -2.207 -0.788 -0.736 0.2842 0.5380 0.7935 Bcc 0.0083 4.422 1.578 1.475 0.9330 0.0352 -0.3581 Baa -0.0013 -0.175 -0.063 -0.059 -0.0178 0.5308 0.8473 9 C(13) Bbb -0.0011 -0.147 -0.052 -0.049 -0.0751 0.8443 -0.5305 Bcc 0.0024 0.322 0.115 0.108 0.9970 0.0731 -0.0249 Baa -0.0016 -0.863 -0.308 -0.288 -0.2971 -0.2144 0.9305 10 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 -0.1951 0.9675 0.1606 Bcc 0.0032 1.681 0.600 0.561 0.9347 0.1338 0.3293 Baa -0.0009 -0.119 -0.042 -0.040 -0.0092 0.9766 0.2148 11 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0293 -0.2150 0.9762 Bcc 0.0017 0.228 0.081 0.076 0.9995 0.0026 0.0306 Baa -0.0009 -0.476 -0.170 -0.159 0.2295 0.9733 0.0075 12 H(1) Bbb -0.0008 -0.453 -0.162 -0.151 -0.0757 0.0102 0.9971 Bcc 0.0017 0.929 0.332 0.310 0.9704 -0.2294 0.0761 Baa -0.0006 -0.297 -0.106 -0.099 -0.0508 0.9178 0.3939 13 H(1) Bbb -0.0005 -0.284 -0.101 -0.095 -0.0632 -0.3966 0.9158 Bcc 0.0011 0.581 0.207 0.194 0.9967 0.0216 0.0781 Baa -0.0008 -0.433 -0.155 -0.145 0.1635 0.5549 0.8157 14 H(1) Bbb -0.0008 -0.417 -0.149 -0.139 -0.0615 0.8310 -0.5529 Bcc 0.0016 0.850 0.303 0.283 0.9846 -0.0403 -0.1700 Baa -0.0153 -2.051 -0.732 -0.684 -0.1466 0.8630 -0.4835 15 C(13) Bbb -0.0049 -0.658 -0.235 -0.219 0.9890 0.1184 -0.0886 Bcc 0.0202 2.709 0.967 0.904 0.0192 0.4912 0.8708 Baa -0.0093 -4.940 -1.763 -1.648 0.1391 0.7419 -0.6559 16 H(1) Bbb -0.0062 -3.314 -1.182 -1.105 0.9208 -0.3406 -0.1900 Bcc 0.0155 8.254 2.945 2.753 0.3644 0.5775 0.7305 Baa -0.0037 -1.957 -0.698 -0.653 -0.3715 0.8071 -0.4589 17 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 -0.6673 0.1116 0.7364 Bcc 0.0064 3.422 1.221 1.142 0.6455 0.5798 0.4971 Baa -0.0052 -2.762 -0.985 -0.921 0.7405 -0.4787 -0.4717 18 H(1) Bbb -0.0048 -2.540 -0.906 -0.847 0.3616 0.8754 -0.3208 Bcc 0.0099 5.302 1.892 1.769 0.5665 0.0670 0.8214 Baa -0.8756 63.356 22.607 21.133 0.7829 -0.5768 -0.2331 19 O(17) Bbb -0.7807 56.487 20.156 18.842 0.6213 0.7435 0.2472 Bcc 1.6562 -119.844 -42.763 -39.976 0.0307 -0.3384 0.9405 Baa -1.5210 110.058 39.271 36.711 0.9517 -0.2773 -0.1316 20 O(17) Bbb -1.4722 106.531 38.013 35.535 0.3054 0.8991 0.3136 Bcc 2.9932 -216.589 -77.284 -72.246 0.0314 -0.3386 0.9404 Baa -0.0013 0.096 0.034 0.032 -0.2461 0.4921 0.8350 21 O(17) Bbb -0.0012 0.085 0.030 0.028 -0.3669 0.7501 -0.5502 Bcc 0.0025 -0.181 -0.065 -0.060 0.8971 0.4418 0.0041 Baa -0.0008 -0.402 -0.143 -0.134 -0.3964 0.9012 0.1751 22 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.0056 -0.1883 0.9821 Bcc 0.0015 0.792 0.283 0.264 0.9181 0.3902 0.0696 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.029576 4702,1.7431709493,-0.5837226954\C,-1.0593821756,1.3140322706,-0.826801 8923\H,-1.0447224712,1.0522714543,-1.8845753503\H,-0.2791359023,2.0481 540671,-0.6428623303\C,-0.8010280397,0.0869981556,0.0260872948\C,0.488 9226182,-0.6517514856,-0.3368643135\H,0.3760274266,-1.6876761874,-0.01 00234175\H,0.5990535744,-0.667311653,-1.4234916918\C,1.773275573,-0.12 13442619,0.28137249\H,1.6801018659,-0.1576457092,1.3732290168\C,2.9661 044207,-0.9689760346,-0.1323907448\H,2.8432493024,-2.0001560099,0.1994 770651\H,3.8858017325,-0.5837733096,0.312028671\H,3.0786992411,-0.9612 027405,-1.2169859241\C,-0.9324966987,0.3794473767,1.5091802685\H,-1.94 21780378,0.7221945996,1.7265390263\H,-0.2328769496,1.1651753265,1.7907 172138\H,-0.7263225743,-0.5092911091,2.1063761989\O,-1.8254035569,-0.9 37344141,-0.3233190744\O,-3.0430827477,-0.5346167032,-0.1390326526\O,1 .9404923,1.2305212726,-0.1273744853\H,2.779883569,1.5507288727,0.20352 73272\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0506242\S2=0.754655\ S2-1=0.\S2A=0.750014\RMSD=7.519e-09\RMSF=3.561e-05\Dipole=1.5847995,0. 1950109,0.4864014\Quadrupole=-1.6025782,0.1877543,1.4148239,-2.1064429 ,0.7519223,0.3536468\PG=C01 [X(C6H13O3)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 4 days 3 hours 32 minutes 40.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 19:46:53 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r19.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0295764702,1.7431709493,-0.5837226954 C,0,-1.0593821756,1.3140322706,-0.8268018923 H,0,-1.0447224712,1.0522714543,-1.8845753503 H,0,-0.2791359023,2.0481540671,-0.6428623303 C,0,-0.8010280397,0.0869981556,0.0260872948 C,0,0.4889226182,-0.6517514856,-0.3368643135 H,0,0.3760274266,-1.6876761874,-0.0100234175 H,0,0.5990535744,-0.667311653,-1.4234916918 C,0,1.773275573,-0.1213442619,0.28137249 H,0,1.6801018659,-0.1576457092,1.3732290168 C,0,2.9661044207,-0.9689760346,-0.1323907448 H,0,2.8432493024,-2.0001560099,0.1994770651 H,0,3.8858017325,-0.5837733096,0.312028671 H,0,3.0786992411,-0.9612027405,-1.2169859241 C,0,-0.9324966987,0.3794473767,1.5091802685 H,0,-1.9421780378,0.7221945996,1.7265390263 H,0,-0.2328769496,1.1651753265,1.7907172138 H,0,-0.7263225743,-0.5092911091,2.1063761989 O,0,-1.8254035569,-0.937344141,-0.3233190744 O,0,-3.0430827477,-0.5346167032,-0.1390326526 O,0,1.9404923,1.2305212726,-0.1273744853 H,0,2.779883569,1.5507288727,0.2035273272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5165 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5302 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5174 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4902 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5209 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5207 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4222 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2957 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9574 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8739 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.6199 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1995 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4704 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4414 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.2081 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.6312 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.2716 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8907 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.4488 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 101.0703 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.5837 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4466 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.1374 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.5582 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1353 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.2443 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9176 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.7532 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.9411 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 108.2985 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.6119 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.1278 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.0641 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.8546 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.6943 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3434 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.744 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.7325 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.3856 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6533 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.6372 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.2132 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.492 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8296 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.9644 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5162 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.7641 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 174.9103 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -54.6564 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 63.7191 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 54.5803 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -174.9864 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -56.6109 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -64.6217 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 65.8116 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -175.8129 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -155.9318 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -40.0855 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 83.7707 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 74.2235 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -169.9302 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -46.074 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -40.6365 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 75.2099 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -160.9339 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 60.5825 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -58.4312 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) -179.0033 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -168.8911 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 72.0952 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -48.4769 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -57.9742 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -176.9879 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 62.44 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -58.6357 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -178.1316 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 62.7017 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 59.05 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 178.4441 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -59.4235 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -61.3554 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 58.0388 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -179.8288 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -176.9811 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -57.5869 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 64.5455 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -60.5939 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 179.899 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 59.9217 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 58.8849 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -60.6222 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.4006 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 178.8997 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 59.3926 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -60.5847 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -175.7756 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 65.9891 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -53.7185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.029576 1.743171 -0.583723 2 6 0 -1.059382 1.314032 -0.826802 3 1 0 -1.044722 1.052271 -1.884575 4 1 0 -0.279136 2.048154 -0.642862 5 6 0 -0.801028 0.086998 0.026087 6 6 0 0.488923 -0.651751 -0.336864 7 1 0 0.376027 -1.687676 -0.010023 8 1 0 0.599054 -0.667312 -1.423492 9 6 0 1.773276 -0.121344 0.281372 10 1 0 1.680102 -0.157646 1.373229 11 6 0 2.966104 -0.968976 -0.132391 12 1 0 2.843249 -2.000156 0.199477 13 1 0 3.885802 -0.583773 0.312029 14 1 0 3.078699 -0.961203 -1.216986 15 6 0 -0.932497 0.379447 1.509180 16 1 0 -1.942178 0.722195 1.726539 17 1 0 -0.232877 1.165175 1.790717 18 1 0 -0.726323 -0.509291 2.106376 19 8 0 -1.825404 -0.937344 -0.323319 20 8 0 -3.043083 -0.534617 -0.139033 21 8 0 1.940492 1.230521 -0.127374 22 1 0 2.779884 1.550729 0.203527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088359 0.000000 3 H 1.771863 1.089779 0.000000 4 H 1.777795 1.086993 1.766283 0.000000 5 C 2.150374 1.516502 2.154477 2.136819 0.000000 6 C 3.484169 2.549822 2.766075 2.823657 1.530182 7 H 4.229276 3.426045 3.611065 3.845277 2.129843 8 H 3.664060 2.651824 2.423131 2.958776 2.151858 9 C 4.322787 3.363377 3.742969 3.126232 2.595307 10 H 4.604832 3.809297 4.416091 3.573344 2.833840 11 C 5.702304 4.679623 4.821029 4.460408 3.915544 12 H 6.194379 5.221841 5.364412 5.181471 4.203217 13 H 6.419403 5.417882 5.640193 5.018522 4.743213 14 H 5.814563 4.738423 4.637064 4.545427 4.206690 15 C 2.728290 2.519199 3.461627 2.800491 1.517358 16 H 2.527319 2.765710 3.735575 3.184013 2.144116 17 H 3.033179 2.748941 3.765583 2.589228 2.144570 18 H 3.742818 3.469722 4.297389 3.781377 2.165351 19 O 2.700862 2.430839 2.646801 3.377314 1.490204 20 O 2.532442 2.797427 3.091695 3.816275 2.332483 21 O 4.028959 3.081464 3.468578 2.420950 2.974412 22 H 4.877264 3.982156 4.385914 3.212695 3.872586 6 7 8 9 10 6 C 0.000000 7 H 1.092113 0.000000 8 H 1.092305 1.757492 0.000000 9 C 1.520892 2.119106 2.140897 0.000000 10 H 2.141837 2.440285 3.041393 1.096426 0.000000 11 C 2.505767 2.690725 2.713093 1.520697 2.139848 12 H 2.765630 2.495740 3.073584 2.163674 2.474965 13 H 3.458970 3.693350 3.717758 2.162764 2.484521 14 H 2.752693 3.047779 2.505526 2.157446 3.051392 15 C 2.547878 2.879794 3.470146 3.013222 2.670697 16 H 3.472119 3.767918 4.279168 4.074882 3.744310 17 H 2.889433 3.428147 3.792263 2.820975 2.362973 18 H 2.732497 2.661375 3.773799 3.119156 2.540086 19 O 2.331920 2.346796 2.676059 3.739251 3.971747 20 O 3.539480 3.610610 3.864272 4.852303 4.973682 21 O 2.386188 3.313185 2.661043 1.422173 2.060733 22 H 3.223576 4.038737 3.510401 1.953240 2.344412 11 12 13 14 15 11 C 0.000000 12 H 1.090212 0.000000 13 H 1.091665 1.762306 0.000000 14 H 1.090452 1.772351 1.769676 0.000000 15 C 4.439830 4.651246 5.057367 5.031801 0.000000 16 H 5.514247 5.713443 6.137731 6.058661 1.088199 17 H 4.299585 4.691899 4.712627 4.953211 1.089082 18 H 4.342511 4.312863 4.949436 5.072194 1.090416 19 O 4.795415 4.816555 5.757304 4.984921 2.426783 20 O 6.024869 6.075467 6.943725 6.230584 2.829610 21 O 2.426869 3.370323 2.696103 2.699337 3.414192 22 H 2.548810 3.551453 2.406435 2.901198 4.105898 16 17 18 19 20 16 H 0.000000 17 H 1.766935 0.000000 18 H 1.771761 1.773969 0.000000 19 O 2.640004 3.380219 2.700857 0.000000 20 O 2.504381 3.809263 3.226435 1.295721 0.000000 21 O 4.332496 2.899462 3.889536 4.349713 5.286953 22 H 5.030298 3.427032 4.489766 5.260869 6.194590 21 22 21 O 0.000000 22 H 0.957396 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032962 1.738687 -0.597892 2 6 0 -1.063442 1.307353 -0.839772 3 1 0 -1.051327 1.037052 -1.895427 4 1 0 -0.282594 2.042740 -0.663600 5 6 0 -0.803373 0.087184 0.022394 6 6 0 0.485550 -0.654799 -0.337602 7 1 0 0.373180 -1.688022 -0.002139 8 1 0 0.593125 -0.679165 -1.424324 9 6 0 1.771475 -0.119740 0.273315 10 1 0 1.680856 -0.147196 1.365644 11 6 0 2.963131 -0.970987 -0.136384 12 1 0 2.840814 -1.999422 0.204091 13 1 0 3.883959 -0.582439 0.302750 14 1 0 3.073180 -0.972005 -1.221268 15 6 0 -0.931290 0.391638 1.503381 16 1 0 -1.940378 0.736385 1.720331 17 1 0 -0.230828 1.179438 1.776919 18 1 0 -0.723922 -0.492299 2.107252 19 8 0 -1.828805 -0.939689 -0.316321 20 8 0 -3.045954 -0.535178 -0.132438 21 8 0 1.938047 1.228738 -0.146732 22 1 0 2.778288 1.551396 0.179602 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0824540 0.9120473 0.8476478 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.6573262967 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.6423639080 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050624242 A.U. after 2 cycles NFock= 2 Conv=0.71D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11244650D+03 **** Warning!!: The largest beta MO coefficient is 0.11252838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.19D+01 1.64D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.93D+00 4.10D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.07D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-02 1.84D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.65D-04 1.48D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.32D-06 1.65D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.36D-08 1.12D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.35D-10 1.01D-06. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.10D-12 9.39D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.41D-14 1.04D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 9.75D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.13D-15 Solved reduced A of dimension 504 with 69 vectors. Isotropic polarizability for W= 0.000000 88.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36014 -19.31089 -19.26541 -10.35810 -10.35246 Alpha occ. eigenvalues -- -10.29366 -10.28790 -10.28085 -10.27145 -1.29684 Alpha occ. eigenvalues -- -1.14199 -0.98748 -0.89548 -0.86382 -0.80067 Alpha occ. eigenvalues -- -0.79763 -0.71194 -0.65962 -0.62336 -0.59807 Alpha occ. eigenvalues -- -0.59231 -0.58360 -0.54593 -0.53179 -0.51766 Alpha occ. eigenvalues -- -0.51112 -0.48554 -0.47875 -0.46865 -0.46194 Alpha occ. eigenvalues -- -0.45762 -0.43662 -0.42900 -0.41247 -0.37440 Alpha occ. eigenvalues -- -0.35425 -0.35290 Alpha virt. eigenvalues -- 0.02339 0.03517 0.03761 0.04077 0.05239 Alpha virt. eigenvalues -- 0.05339 0.05654 0.06019 0.06440 0.07593 Alpha virt. eigenvalues -- 0.07854 0.08075 0.09285 0.10158 0.10467 Alpha virt. eigenvalues -- 0.10942 0.11009 0.11853 0.12448 0.12701 Alpha virt. eigenvalues -- 0.13384 0.13460 0.14007 0.14081 0.14402 Alpha virt. eigenvalues -- 0.14934 0.15192 0.15635 0.16146 0.17010 Alpha virt. eigenvalues -- 0.17346 0.17818 0.18316 0.18657 0.19279 Alpha virt. eigenvalues -- 0.19604 0.20000 0.20443 0.21431 0.22021 Alpha virt. eigenvalues -- 0.22569 0.22621 0.23064 0.23820 0.24233 Alpha virt. eigenvalues -- 0.24423 0.24984 0.25091 0.25843 0.26261 Alpha virt. eigenvalues -- 0.26959 0.27539 0.27842 0.27969 0.28531 Alpha virt. eigenvalues -- 0.29701 0.29984 0.30094 0.30815 0.31114 Alpha virt. eigenvalues -- 0.31479 0.32056 0.32769 0.33761 0.34382 Alpha virt. eigenvalues -- 0.34519 0.34876 0.35367 0.35884 0.35981 Alpha virt. eigenvalues -- 0.36286 0.36833 0.37185 0.37545 0.38209 Alpha virt. eigenvalues -- 0.38364 0.38738 0.39078 0.39661 0.40233 Alpha virt. eigenvalues -- 0.40343 0.40940 0.41032 0.41653 0.42214 Alpha virt. eigenvalues -- 0.42833 0.43159 0.43369 0.43835 0.44037 Alpha virt. eigenvalues -- 0.44306 0.44935 0.45924 0.46254 0.46779 Alpha virt. eigenvalues -- 0.47050 0.47092 0.47646 0.47984 0.48503 Alpha virt. eigenvalues -- 0.48686 0.49527 0.50476 0.50509 0.51389 Alpha virt. eigenvalues -- 0.51895 0.52479 0.52745 0.53289 0.53469 Alpha virt. eigenvalues -- 0.54170 0.54662 0.54885 0.55941 0.56446 Alpha virt. eigenvalues -- 0.56828 0.57562 0.57982 0.58715 0.59412 Alpha virt. eigenvalues -- 0.59748 0.60100 0.61054 0.61963 0.62256 Alpha virt. eigenvalues -- 0.63077 0.63545 0.64105 0.64438 0.65085 Alpha virt. eigenvalues -- 0.65537 0.66454 0.66764 0.67908 0.68806 Alpha virt. eigenvalues -- 0.69591 0.70000 0.70543 0.71105 0.71740 Alpha virt. eigenvalues -- 0.72329 0.73075 0.73339 0.74093 0.74602 Alpha virt. eigenvalues -- 0.75220 0.76119 0.76577 0.76805 0.77404 Alpha virt. eigenvalues -- 0.78208 0.79295 0.79538 0.80123 0.80849 Alpha virt. eigenvalues -- 0.81193 0.82117 0.82402 0.83242 0.83587 Alpha virt. eigenvalues -- 0.85024 0.85871 0.86114 0.87212 0.87262 Alpha virt. eigenvalues -- 0.87826 0.88207 0.88384 0.89481 0.89640 Alpha virt. eigenvalues -- 0.90030 0.90659 0.91596 0.92057 0.92544 Alpha virt. eigenvalues -- 0.92979 0.93749 0.94048 0.94747 0.95084 Alpha virt. eigenvalues -- 0.95289 0.96295 0.96758 0.97118 0.97400 Alpha virt. eigenvalues -- 0.98840 0.99678 1.00088 1.00498 1.01035 Alpha virt. eigenvalues -- 1.01859 1.02062 1.03037 1.03400 1.04368 Alpha virt. eigenvalues -- 1.04881 1.04920 1.06518 1.06734 1.07394 Alpha virt. eigenvalues -- 1.08703 1.09095 1.09485 1.09959 1.10628 Alpha virt. eigenvalues -- 1.10978 1.11935 1.12513 1.13650 1.14278 Alpha virt. eigenvalues -- 1.14894 1.15650 1.15950 1.16479 1.17191 Alpha virt. eigenvalues -- 1.17405 1.18092 1.18974 1.19740 1.20528 Alpha virt. eigenvalues -- 1.21066 1.21495 1.22434 1.23323 1.23645 Alpha virt. eigenvalues -- 1.23909 1.25434 1.25735 1.27051 1.27395 Alpha virt. eigenvalues -- 1.28454 1.29125 1.29740 1.30611 1.31979 Alpha virt. eigenvalues -- 1.33173 1.34084 1.34589 1.35362 1.35786 Alpha virt. eigenvalues -- 1.36238 1.37395 1.37748 1.39044 1.39355 Alpha virt. eigenvalues -- 1.40496 1.41048 1.42371 1.42754 1.43194 Alpha virt. eigenvalues -- 1.43467 1.43829 1.45026 1.45532 1.46210 Alpha virt. eigenvalues -- 1.46693 1.47847 1.49710 1.50407 1.50478 Alpha virt. eigenvalues -- 1.52010 1.52134 1.52581 1.53496 1.54676 Alpha virt. eigenvalues -- 1.55238 1.56037 1.56631 1.56965 1.57342 Alpha virt. eigenvalues -- 1.58184 1.58424 1.58947 1.59749 1.60380 Alpha virt. eigenvalues -- 1.60521 1.61722 1.62474 1.62726 1.63622 Alpha virt. eigenvalues -- 1.64766 1.64921 1.65081 1.65542 1.66984 Alpha virt. eigenvalues -- 1.67272 1.68008 1.68582 1.68984 1.70000 Alpha virt. eigenvalues -- 1.70543 1.71565 1.72181 1.73095 1.74181 Alpha virt. eigenvalues -- 1.74482 1.75088 1.76227 1.77030 1.77593 Alpha virt. eigenvalues -- 1.78485 1.78646 1.79786 1.80417 1.80503 Alpha virt. eigenvalues -- 1.81180 1.82169 1.83220 1.84450 1.84947 Alpha virt. eigenvalues -- 1.85711 1.86004 1.87042 1.87822 1.88331 Alpha virt. eigenvalues -- 1.89323 1.90724 1.91516 1.92036 1.92808 Alpha virt. eigenvalues -- 1.93964 1.95332 1.95608 1.96617 1.98162 Alpha virt. eigenvalues -- 1.99039 2.00175 2.00777 2.02534 2.03271 Alpha virt. eigenvalues -- 2.03753 2.04414 2.05155 2.06486 2.06577 Alpha virt. eigenvalues -- 2.07821 2.08576 2.09472 2.09930 2.10754 Alpha virt. eigenvalues -- 2.11354 2.11965 2.12389 2.14810 2.15892 Alpha virt. eigenvalues -- 2.16386 2.16939 2.17911 2.19226 2.20367 Alpha virt. eigenvalues -- 2.20701 2.21811 2.22580 2.23648 2.23933 Alpha virt. eigenvalues -- 2.25410 2.26967 2.27867 2.28957 2.30056 Alpha virt. eigenvalues -- 2.30374 2.31786 2.32756 2.33634 2.36095 Alpha virt. eigenvalues -- 2.36944 2.37300 2.38865 2.40167 2.41666 Alpha virt. eigenvalues -- 2.42164 2.44151 2.46017 2.48145 2.48683 Alpha virt. eigenvalues -- 2.50333 2.51969 2.52793 2.55160 2.56566 Alpha virt. eigenvalues -- 2.57192 2.58509 2.59545 2.60145 2.62861 Alpha virt. eigenvalues -- 2.63806 2.66610 2.67146 2.70507 2.72287 Alpha virt. eigenvalues -- 2.72501 2.73778 2.75367 2.77750 2.78223 Alpha virt. eigenvalues -- 2.80390 2.85197 2.85323 2.88706 2.90020 Alpha virt. eigenvalues -- 2.93411 2.94973 2.96029 2.99486 3.00930 Alpha virt. eigenvalues -- 3.02012 3.05037 3.06017 3.06525 3.09348 Alpha virt. eigenvalues -- 3.12322 3.13752 3.16788 3.19367 3.21585 Alpha virt. eigenvalues -- 3.24329 3.25721 3.28307 3.29115 3.29280 Alpha virt. eigenvalues -- 3.30051 3.32262 3.33688 3.34458 3.35297 Alpha virt. eigenvalues -- 3.37368 3.39822 3.42481 3.42998 3.44392 Alpha virt. eigenvalues -- 3.45057 3.46170 3.46792 3.48319 3.49188 Alpha virt. eigenvalues -- 3.50608 3.51980 3.53074 3.53741 3.55094 Alpha virt. eigenvalues -- 3.56735 3.56832 3.57997 3.58511 3.59116 Alpha virt. eigenvalues -- 3.59773 3.60605 3.62386 3.64314 3.64918 Alpha virt. eigenvalues -- 3.66696 3.67666 3.67997 3.69435 3.70626 Alpha virt. eigenvalues -- 3.71399 3.72790 3.74308 3.74425 3.75574 Alpha virt. eigenvalues -- 3.76813 3.77667 3.78321 3.79542 3.80136 Alpha virt. eigenvalues -- 3.81445 3.82661 3.84670 3.85954 3.86863 Alpha virt. eigenvalues -- 3.87047 3.88948 3.90293 3.91182 3.91806 Alpha virt. eigenvalues -- 3.92876 3.94103 3.95794 3.97122 3.98525 Alpha virt. eigenvalues -- 4.00150 4.00396 4.00603 4.02583 4.03575 Alpha virt. eigenvalues -- 4.05203 4.06556 4.06731 4.08292 4.08527 Alpha virt. eigenvalues -- 4.09317 4.10326 4.10669 4.12004 4.12583 Alpha virt. eigenvalues -- 4.14389 4.17100 4.17900 4.19210 4.20527 Alpha virt. eigenvalues -- 4.21482 4.23458 4.25002 4.26471 4.27477 Alpha virt. eigenvalues -- 4.28464 4.29677 4.31261 4.32103 4.32913 Alpha virt. eigenvalues -- 4.36980 4.37951 4.39402 4.40987 4.42066 Alpha virt. eigenvalues -- 4.44053 4.45419 4.47723 4.48901 4.49131 Alpha virt. eigenvalues -- 4.51201 4.53132 4.54305 4.54711 4.56380 Alpha virt. eigenvalues -- 4.56836 4.58457 4.58648 4.60793 4.62404 Alpha virt. eigenvalues -- 4.62679 4.63764 4.65220 4.67380 4.67799 Alpha virt. eigenvalues -- 4.69903 4.70041 4.71001 4.72426 4.73277 Alpha virt. eigenvalues -- 4.74379 4.78224 4.79366 4.79827 4.81164 Alpha virt. eigenvalues -- 4.83047 4.83847 4.86451 4.87848 4.89164 Alpha virt. eigenvalues -- 4.91501 4.93049 4.93936 4.94533 4.94591 Alpha virt. eigenvalues -- 4.96251 4.98276 5.00413 5.02062 5.04337 Alpha virt. eigenvalues -- 5.05157 5.06211 5.08123 5.08345 5.10555 Alpha virt. eigenvalues -- 5.12219 5.13248 5.14616 5.15962 5.17260 Alpha virt. eigenvalues -- 5.18219 5.20362 5.20845 5.21670 5.23702 Alpha virt. eigenvalues -- 5.24399 5.25945 5.26474 5.28950 5.29557 Alpha virt. eigenvalues -- 5.30936 5.32818 5.34811 5.36343 5.37277 Alpha virt. eigenvalues -- 5.39595 5.41156 5.42653 5.45885 5.47131 Alpha virt. eigenvalues -- 5.48941 5.50483 5.52975 5.55266 5.55936 Alpha virt. eigenvalues -- 5.56786 5.59404 5.60845 5.61695 5.63194 Alpha virt. eigenvalues -- 5.66605 5.70213 5.73037 5.79190 5.82098 Alpha virt. eigenvalues -- 5.85394 5.85717 5.87933 5.91234 5.91529 Alpha virt. eigenvalues -- 5.93974 5.95335 5.96318 5.97380 6.00413 Alpha virt. eigenvalues -- 6.02306 6.04530 6.07191 6.07283 6.10589 Alpha virt. eigenvalues -- 6.12224 6.15581 6.26100 6.29089 6.30821 Alpha virt. eigenvalues -- 6.35492 6.41153 6.45000 6.45917 6.50338 Alpha virt. eigenvalues -- 6.52164 6.54186 6.59445 6.62597 6.63802 Alpha virt. eigenvalues -- 6.64846 6.66118 6.66889 6.67685 6.68950 Alpha virt. eigenvalues -- 6.72222 6.75550 6.78674 6.80690 6.82346 Alpha virt. eigenvalues -- 6.86058 6.93730 6.99115 7.00866 7.07869 Alpha virt. eigenvalues -- 7.08161 7.17852 7.19959 7.21557 7.23633 Alpha virt. eigenvalues -- 7.29319 7.35231 7.37550 7.43253 7.47523 Alpha virt. eigenvalues -- 7.52750 7.65725 7.87046 7.92979 8.02405 Alpha virt. eigenvalues -- 8.30277 8.42861 13.80874 15.60590 16.28044 Alpha virt. eigenvalues -- 17.55463 17.82954 17.95680 18.10796 18.77733 Alpha virt. eigenvalues -- 19.89880 Beta occ. eigenvalues -- -19.35102 -19.29420 -19.26541 -10.35844 -10.35248 Beta occ. eigenvalues -- -10.29366 -10.28790 -10.28065 -10.27128 -1.26802 Beta occ. eigenvalues -- -1.14198 -0.96750 -0.88617 -0.85156 -0.79961 Beta occ. eigenvalues -- -0.79672 -0.70846 -0.65219 -0.62319 -0.59457 Beta occ. eigenvalues -- -0.57372 -0.55557 -0.53727 -0.52371 -0.51174 Beta occ. eigenvalues -- -0.49927 -0.47877 -0.47525 -0.46604 -0.45725 Beta occ. eigenvalues -- -0.45517 -0.43158 -0.41906 -0.41105 -0.37435 Beta occ. eigenvalues -- -0.33553 Beta virt. eigenvalues -- -0.01980 0.02342 0.03526 0.03768 0.04099 Beta virt. eigenvalues -- 0.05264 0.05379 0.05657 0.06035 0.06433 Beta virt. eigenvalues -- 0.07649 0.07872 0.08113 0.09308 0.10163 Beta virt. eigenvalues -- 0.10500 0.10947 0.11039 0.11866 0.12472 Beta virt. eigenvalues -- 0.12751 0.13450 0.13481 0.14076 0.14160 Beta virt. eigenvalues -- 0.14442 0.14970 0.15239 0.15656 0.16224 Beta virt. eigenvalues -- 0.17040 0.17439 0.17918 0.18324 0.18709 Beta virt. eigenvalues -- 0.19360 0.19672 0.20088 0.20662 0.21440 Beta virt. eigenvalues -- 0.22041 0.22592 0.22741 0.23133 0.23884 Beta virt. eigenvalues -- 0.24417 0.24802 0.25065 0.25246 0.25973 Beta virt. eigenvalues -- 0.26283 0.27027 0.27801 0.28058 0.28086 Beta virt. eigenvalues -- 0.28603 0.29838 0.30031 0.30207 0.30876 Beta virt. eigenvalues -- 0.31165 0.31621 0.32277 0.32813 0.33797 Beta virt. eigenvalues -- 0.34437 0.34565 0.34917 0.35420 0.35922 Beta virt. eigenvalues -- 0.35987 0.36350 0.36856 0.37204 0.37589 Beta virt. eigenvalues -- 0.38209 0.38407 0.38766 0.39089 0.39676 Beta virt. eigenvalues -- 0.40244 0.40390 0.40988 0.41058 0.41684 Beta virt. eigenvalues -- 0.42257 0.42870 0.43170 0.43375 0.43889 Beta virt. eigenvalues -- 0.44044 0.44320 0.44973 0.45960 0.46281 Beta virt. eigenvalues -- 0.46821 0.47096 0.47128 0.47647 0.48019 Beta virt. eigenvalues -- 0.48508 0.48720 0.49566 0.50492 0.50546 Beta virt. eigenvalues -- 0.51396 0.51908 0.52497 0.52760 0.53313 Beta virt. eigenvalues -- 0.53513 0.54199 0.54676 0.54919 0.55975 Beta virt. eigenvalues -- 0.56469 0.56850 0.57583 0.57997 0.58800 Beta virt. eigenvalues -- 0.59430 0.59762 0.60124 0.61120 0.62012 Beta virt. eigenvalues -- 0.62266 0.63103 0.63550 0.64136 0.64487 Beta virt. eigenvalues -- 0.65099 0.65556 0.66487 0.66789 0.67994 Beta virt. eigenvalues -- 0.68945 0.69635 0.70097 0.70597 0.71502 Beta virt. eigenvalues -- 0.71772 0.72352 0.73141 0.73347 0.74160 Beta virt. eigenvalues -- 0.74637 0.75281 0.76132 0.76623 0.76832 Beta virt. eigenvalues -- 0.77482 0.78341 0.79336 0.79809 0.80254 Beta virt. eigenvalues -- 0.81008 0.81265 0.82247 0.82432 0.83329 Beta virt. eigenvalues -- 0.83618 0.85040 0.85996 0.86194 0.87250 Beta virt. eigenvalues -- 0.87397 0.87866 0.88266 0.88389 0.89562 Beta virt. eigenvalues -- 0.89719 0.90057 0.90712 0.91722 0.92180 Beta virt. eigenvalues -- 0.92578 0.93065 0.93801 0.94113 0.94788 Beta virt. eigenvalues -- 0.95196 0.95337 0.96310 0.96790 0.97139 Beta virt. eigenvalues -- 0.97488 0.98959 0.99705 1.00114 1.00535 Beta virt. eigenvalues -- 1.01098 1.02032 1.02148 1.03100 1.03479 Beta virt. eigenvalues -- 1.04447 1.04912 1.05040 1.06540 1.06785 Beta virt. eigenvalues -- 1.07492 1.08716 1.09131 1.09589 1.10016 Beta virt. eigenvalues -- 1.10668 1.11044 1.11954 1.12556 1.13702 Beta virt. eigenvalues -- 1.14427 1.14942 1.15751 1.15990 1.16496 Beta virt. eigenvalues -- 1.17209 1.17426 1.18139 1.19000 1.19767 Beta virt. eigenvalues -- 1.20570 1.21126 1.21607 1.22495 1.23373 Beta virt. eigenvalues -- 1.23652 1.23924 1.25455 1.25762 1.27071 Beta virt. eigenvalues -- 1.27421 1.28512 1.29170 1.29805 1.30658 Beta virt. eigenvalues -- 1.32005 1.33274 1.34191 1.34638 1.35380 Beta virt. eigenvalues -- 1.35822 1.36273 1.37410 1.37765 1.39054 Beta virt. eigenvalues -- 1.39392 1.40531 1.41085 1.42527 1.42857 Beta virt. eigenvalues -- 1.43418 1.43694 1.43924 1.45052 1.45603 Beta virt. eigenvalues -- 1.46245 1.46798 1.47970 1.49771 1.50422 Beta virt. eigenvalues -- 1.50561 1.52071 1.52234 1.52609 1.53618 Beta virt. eigenvalues -- 1.54725 1.55289 1.56100 1.56905 1.57015 Beta virt. eigenvalues -- 1.57372 1.58220 1.58642 1.58993 1.59790 Beta virt. eigenvalues -- 1.60458 1.60613 1.61753 1.62541 1.62771 Beta virt. eigenvalues -- 1.63696 1.64829 1.65034 1.65122 1.65709 Beta virt. eigenvalues -- 1.67087 1.67306 1.68032 1.68697 1.69041 Beta virt. eigenvalues -- 1.70100 1.70696 1.71601 1.72286 1.73135 Beta virt. eigenvalues -- 1.74233 1.74552 1.75263 1.76323 1.77098 Beta virt. eigenvalues -- 1.77688 1.78564 1.78688 1.79866 1.80467 Beta virt. eigenvalues -- 1.80566 1.81264 1.82255 1.83350 1.84509 Beta virt. eigenvalues -- 1.85048 1.85778 1.86050 1.87148 1.87875 Beta virt. eigenvalues -- 1.88396 1.89424 1.90882 1.91576 1.92111 Beta virt. eigenvalues -- 1.92899 1.94095 1.95478 1.95675 1.96796 Beta virt. eigenvalues -- 1.98249 1.99141 2.00292 2.00943 2.02596 Beta virt. eigenvalues -- 2.03486 2.03960 2.04617 2.05327 2.06616 Beta virt. eigenvalues -- 2.06836 2.07958 2.08751 2.09546 2.10096 Beta virt. eigenvalues -- 2.10832 2.11628 2.12261 2.12622 2.15037 Beta virt. eigenvalues -- 2.16208 2.16566 2.17214 2.18206 2.19524 Beta virt. eigenvalues -- 2.21038 2.21154 2.21994 2.23187 2.23838 Beta virt. eigenvalues -- 2.24425 2.25711 2.27639 2.28101 2.29197 Beta virt. eigenvalues -- 2.30266 2.30729 2.32058 2.33300 2.33726 Beta virt. eigenvalues -- 2.36202 2.37116 2.37432 2.39071 2.40564 Beta virt. eigenvalues -- 2.41851 2.42399 2.44442 2.46154 2.48226 Beta virt. eigenvalues -- 2.48881 2.50476 2.52348 2.53000 2.55495 Beta virt. eigenvalues -- 2.56920 2.57370 2.58660 2.59737 2.60294 Beta virt. eigenvalues -- 2.63093 2.64380 2.66850 2.67465 2.70943 Beta virt. eigenvalues -- 2.72591 2.72916 2.73860 2.75487 2.78078 Beta virt. eigenvalues -- 2.78414 2.80635 2.85335 2.85553 2.88793 Beta virt. eigenvalues -- 2.90136 2.93696 2.95184 2.96248 2.99798 Beta virt. eigenvalues -- 3.01153 3.02178 3.05172 3.06247 3.06740 Beta virt. eigenvalues -- 3.09634 3.12581 3.14000 3.16885 3.19544 Beta virt. eigenvalues -- 3.21819 3.24953 3.25801 3.28387 3.29294 Beta virt. eigenvalues -- 3.29713 3.30157 3.32574 3.33842 3.34878 Beta virt. eigenvalues -- 3.35555 3.37463 3.39940 3.42555 3.43292 Beta virt. eigenvalues -- 3.44432 3.45092 3.46273 3.46850 3.48546 Beta virt. eigenvalues -- 3.49244 3.50820 3.52127 3.53145 3.53866 Beta virt. eigenvalues -- 3.55233 3.56765 3.56916 3.58028 3.58575 Beta virt. eigenvalues -- 3.59172 3.59841 3.60736 3.62406 3.64367 Beta virt. eigenvalues -- 3.64974 3.66730 3.67745 3.68020 3.69496 Beta virt. eigenvalues -- 3.70649 3.71439 3.72843 3.74356 3.74469 Beta virt. eigenvalues -- 3.75616 3.76862 3.77752 3.78416 3.79570 Beta virt. eigenvalues -- 3.80224 3.81499 3.82693 3.84739 3.86035 Beta virt. eigenvalues -- 3.86938 3.87095 3.88995 3.90328 3.91228 Beta virt. eigenvalues -- 3.91893 3.92917 3.94138 3.95870 3.97195 Beta virt. eigenvalues -- 3.98593 4.00291 4.00444 4.00645 4.02616 Beta virt. eigenvalues -- 4.03626 4.05265 4.06610 4.06786 4.08428 Beta virt. eigenvalues -- 4.08571 4.09372 4.10370 4.10741 4.12076 Beta virt. eigenvalues -- 4.12648 4.14410 4.17224 4.17983 4.19366 Beta virt. eigenvalues -- 4.20597 4.21646 4.23532 4.25066 4.26550 Beta virt. eigenvalues -- 4.27521 4.28519 4.29714 4.31382 4.32156 Beta virt. eigenvalues -- 4.33032 4.37081 4.38179 4.39487 4.41060 Beta virt. eigenvalues -- 4.42574 4.44508 4.45696 4.47787 4.48982 Beta virt. eigenvalues -- 4.49177 4.51289 4.53182 4.54379 4.54861 Beta virt. eigenvalues -- 4.56500 4.57331 4.58584 4.58978 4.60822 Beta virt. eigenvalues -- 4.62533 4.62745 4.63958 4.65630 4.67557 Beta virt. eigenvalues -- 4.68160 4.69959 4.70540 4.71535 4.72662 Beta virt. eigenvalues -- 4.73780 4.74512 4.78579 4.79666 4.80241 Beta virt. eigenvalues -- 4.81759 4.83351 4.83885 4.86718 4.87975 Beta virt. eigenvalues -- 4.89568 4.91774 4.93094 4.94036 4.94600 Beta virt. eigenvalues -- 4.94717 4.96469 4.98702 5.00547 5.02116 Beta virt. eigenvalues -- 5.04421 5.05320 5.06283 5.08157 5.08430 Beta virt. eigenvalues -- 5.10666 5.12296 5.13331 5.14639 5.16004 Beta virt. eigenvalues -- 5.17311 5.18360 5.20418 5.20895 5.21706 Beta virt. eigenvalues -- 5.23782 5.24478 5.25991 5.26513 5.28996 Beta virt. eigenvalues -- 5.29675 5.31011 5.32869 5.34942 5.36381 Beta virt. eigenvalues -- 5.37299 5.39638 5.41180 5.42673 5.45915 Beta virt. eigenvalues -- 5.47171 5.48972 5.50531 5.53053 5.55331 Beta virt. eigenvalues -- 5.55988 5.56855 5.59455 5.60867 5.61731 Beta virt. eigenvalues -- 5.63257 5.66707 5.70257 5.73310 5.79790 Beta virt. eigenvalues -- 5.82197 5.85491 5.85940 5.88135 5.91419 Beta virt. eigenvalues -- 5.91638 5.94140 5.95396 5.96523 5.97518 Beta virt. eigenvalues -- 6.00841 6.02861 6.05447 6.07636 6.08521 Beta virt. eigenvalues -- 6.10808 6.12404 6.16274 6.28187 6.31481 Beta virt. eigenvalues -- 6.34317 6.37444 6.41696 6.45156 6.46224 Beta virt. eigenvalues -- 6.51459 6.53305 6.55932 6.59611 6.63825 Beta virt. eigenvalues -- 6.64033 6.65645 6.67089 6.67839 6.68943 Beta virt. eigenvalues -- 6.69915 6.72751 6.75992 6.79671 6.80896 Beta virt. eigenvalues -- 6.87835 6.90831 6.95273 7.00916 7.03861 Beta virt. eigenvalues -- 7.08078 7.10186 7.18144 7.20989 7.22993 Beta virt. eigenvalues -- 7.26640 7.30380 7.35664 7.39991 7.44761 Beta virt. eigenvalues -- 7.47552 7.55746 7.65853 7.88163 7.92996 Beta virt. eigenvalues -- 8.03658 8.30309 8.43864 13.83665 15.61982 Beta virt. eigenvalues -- 16.28046 17.55472 17.82962 17.95711 18.10788 Beta virt. eigenvalues -- 18.77741 19.89911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371206 0.487967 0.013313 -0.004879 -0.101640 0.001874 2 C 0.487967 6.984868 0.558622 0.277092 -0.546438 -0.186458 3 H 0.013313 0.558622 0.412205 -0.018443 -0.127652 -0.052280 4 H -0.004879 0.277092 -0.018443 0.342183 0.057663 -0.009047 5 C -0.101640 -0.546438 -0.127652 0.057663 7.562616 -0.608796 6 C 0.001874 -0.186458 -0.052280 -0.009047 -0.608796 6.779783 7 H 0.001570 0.031996 0.003438 0.001678 -0.086598 0.495397 8 H -0.007737 -0.145412 -0.043550 0.006123 -0.106374 0.345352 9 C 0.000608 0.013163 0.007754 -0.009896 -0.021774 -0.186366 10 H -0.001846 -0.016156 0.000171 -0.000836 0.028836 -0.100524 11 C 0.001419 0.002007 -0.001600 0.000691 -0.014396 0.062549 12 H 0.000064 0.002732 0.000270 0.000270 -0.002908 -0.011714 13 H 0.000065 -0.000614 -0.000052 -0.000019 0.004936 -0.005442 14 H 0.000149 0.001240 0.000005 -0.000351 0.001436 -0.013499 15 C -0.038403 -0.120278 -0.011508 -0.005659 -0.798060 -0.005100 16 H -0.020335 -0.092288 -0.007835 -0.000036 -0.185912 0.024356 17 H 0.000250 -0.005734 -0.001343 0.001029 0.086300 0.002264 18 H 0.002328 0.021737 0.001473 -0.001329 -0.101195 -0.039662 19 O 0.002298 0.107062 0.029319 -0.000609 -0.518055 -0.005428 20 O 0.017870 0.056016 0.008841 -0.000424 -0.243193 -0.016317 21 O -0.002298 -0.016513 -0.006856 0.007638 -0.041540 0.024387 22 H -0.000142 0.002462 0.000763 -0.004246 0.007826 -0.032457 7 8 9 10 11 12 1 H 0.001570 -0.007737 0.000608 -0.001846 0.001419 0.000064 2 C 0.031996 -0.145412 0.013163 -0.016156 0.002007 0.002732 3 H 0.003438 -0.043550 0.007754 0.000171 -0.001600 0.000270 4 H 0.001678 0.006123 -0.009896 -0.000836 0.000691 0.000270 5 C -0.086598 -0.106374 -0.021774 0.028836 -0.014396 -0.002908 6 C 0.495397 0.345352 -0.186366 -0.100524 0.062549 -0.011714 7 H 0.517036 -0.086052 -0.050779 -0.029001 0.018241 0.001309 8 H -0.086052 0.682844 0.004469 0.025225 -0.046040 -0.014728 9 C -0.050779 0.004469 5.542972 0.534400 -0.396534 -0.015935 10 H -0.029001 0.025225 0.534400 0.546044 -0.129134 -0.010073 11 C 0.018241 -0.046040 -0.396534 -0.129134 6.424707 0.433387 12 H 0.001309 -0.014728 -0.015935 -0.010073 0.433387 0.338061 13 H 0.003816 -0.004440 -0.038780 -0.006063 0.433426 0.009488 14 H -0.005467 -0.008103 -0.043877 -0.012269 0.408276 0.012923 15 C -0.074534 0.067801 -0.008998 0.016987 -0.009599 0.001883 16 H -0.005585 0.009416 0.003877 0.014007 -0.002566 -0.000304 17 H 0.007046 0.003114 -0.017246 -0.023580 0.001671 0.000123 18 H -0.024335 0.004852 0.003086 0.002203 0.002433 0.001063 19 O 0.023870 -0.003950 -0.003767 0.002909 -0.002080 0.000477 20 O -0.004576 -0.000203 -0.000537 -0.000589 -0.000230 -0.000094 21 O 0.012294 -0.016763 -0.096300 -0.041490 0.046739 0.002768 22 H -0.003510 0.001853 0.038948 0.016658 -0.005303 -0.001523 13 14 15 16 17 18 1 H 0.000065 0.000149 -0.038403 -0.020335 0.000250 0.002328 2 C -0.000614 0.001240 -0.120278 -0.092288 -0.005734 0.021737 3 H -0.000052 0.000005 -0.011508 -0.007835 -0.001343 0.001473 4 H -0.000019 -0.000351 -0.005659 -0.000036 0.001029 -0.001329 5 C 0.004936 0.001436 -0.798060 -0.185912 0.086300 -0.101195 6 C -0.005442 -0.013499 -0.005100 0.024356 0.002264 -0.039662 7 H 0.003816 -0.005467 -0.074534 -0.005585 0.007046 -0.024335 8 H -0.004440 -0.008103 0.067801 0.009416 0.003114 0.004852 9 C -0.038780 -0.043877 -0.008998 0.003877 -0.017246 0.003086 10 H -0.006063 -0.012269 0.016987 0.014007 -0.023580 0.002203 11 C 0.433426 0.408276 -0.009599 -0.002566 0.001671 0.002433 12 H 0.009488 0.012923 0.001883 -0.000304 0.000123 0.001063 13 H 0.345784 -0.011825 -0.001976 -0.000135 -0.000077 -0.000486 14 H -0.011825 0.390405 0.001701 -0.000315 -0.000101 0.001058 15 C -0.001976 0.001701 6.828004 0.589473 0.253355 0.438247 16 H -0.000135 -0.000315 0.589473 0.543983 -0.070633 -0.027269 17 H -0.000077 -0.000101 0.253355 -0.070633 0.458312 -0.011041 18 H -0.000486 0.001058 0.438247 -0.027269 -0.011041 0.417552 19 O 0.000033 -0.000121 0.119726 0.023010 -0.005893 0.021320 20 O -0.000002 -0.000067 0.083786 -0.016796 0.003439 0.010868 21 O -0.002268 0.012743 0.013022 0.000669 0.015766 -0.000372 22 H -0.001373 0.006531 -0.001303 0.000884 -0.003299 -0.000382 19 20 21 22 1 H 0.002298 0.017870 -0.002298 -0.000142 2 C 0.107062 0.056016 -0.016513 0.002462 3 H 0.029319 0.008841 -0.006856 0.000763 4 H -0.000609 -0.000424 0.007638 -0.004246 5 C -0.518055 -0.243193 -0.041540 0.007826 6 C -0.005428 -0.016317 0.024387 -0.032457 7 H 0.023870 -0.004576 0.012294 -0.003510 8 H -0.003950 -0.000203 -0.016763 0.001853 9 C -0.003767 -0.000537 -0.096300 0.038948 10 H 0.002909 -0.000589 -0.041490 0.016658 11 C -0.002080 -0.000230 0.046739 -0.005303 12 H 0.000477 -0.000094 0.002768 -0.001523 13 H 0.000033 -0.000002 -0.002268 -0.001373 14 H -0.000121 -0.000067 0.012743 0.006531 15 C 0.119726 0.083786 0.013022 -0.001303 16 H 0.023010 -0.016796 0.000669 0.000884 17 H -0.005893 0.003439 0.015766 -0.003299 18 H 0.021320 0.010868 -0.000372 -0.000382 19 O 8.821642 -0.301799 0.002120 -0.000052 20 O -0.301799 8.851692 0.000403 -0.000001 21 O 0.002120 0.000403 8.455693 0.179314 22 H -0.000052 -0.000001 0.179314 0.773219 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003495 -0.007362 -0.001981 0.003711 0.003351 -0.002338 2 C -0.007362 -0.051765 -0.014811 0.016164 0.053792 -0.020123 3 H -0.001981 -0.014811 -0.000419 0.002177 0.005014 0.003126 4 H 0.003711 0.016164 0.002177 -0.005770 -0.003424 -0.003016 5 C 0.003351 0.053792 0.005014 -0.003424 -0.105808 -0.029172 6 C -0.002338 -0.020123 0.003126 -0.003016 -0.029172 0.074496 7 H -0.000358 -0.004723 -0.000368 0.000353 -0.003947 -0.008320 8 H 0.001036 0.011041 0.003665 -0.003502 -0.021640 0.003306 9 C 0.000020 -0.001901 -0.000718 0.000249 -0.019361 -0.008995 10 H 0.000163 0.004130 0.000151 0.000732 -0.008997 -0.009815 11 C 0.000052 0.000323 -0.000289 0.000305 0.000588 0.002803 12 H -0.000014 -0.000053 -0.000042 0.000058 -0.000966 -0.002916 13 H -0.000004 -0.000054 -0.000019 0.000013 -0.000186 0.000304 14 H 0.000002 -0.000061 0.000006 -0.000005 0.000403 0.000136 15 C 0.004626 0.037778 0.005652 -0.007098 0.084695 -0.007297 16 H 0.001807 0.012485 0.001013 -0.001262 0.019102 -0.002440 17 H -0.001156 -0.011040 -0.000457 0.000162 -0.011050 0.000976 18 H 0.000207 0.001770 0.000067 -0.000122 -0.002171 0.002679 19 O -0.002751 -0.030632 0.000301 -0.000242 0.020817 0.040642 20 O 0.001566 0.004647 -0.003942 0.001920 0.005057 -0.012119 21 O 0.000036 0.000111 0.000265 -0.000179 0.001039 0.000132 22 H -0.000022 -0.000505 -0.000001 -0.000362 0.000083 0.000620 7 8 9 10 11 12 1 H -0.000358 0.001036 0.000020 0.000163 0.000052 -0.000014 2 C -0.004723 0.011041 -0.001901 0.004130 0.000323 -0.000053 3 H -0.000368 0.003665 -0.000718 0.000151 -0.000289 -0.000042 4 H 0.000353 -0.003502 0.000249 0.000732 0.000305 0.000058 5 C -0.003947 -0.021640 -0.019361 -0.008997 0.000588 -0.000966 6 C -0.008320 0.003306 -0.008995 -0.009815 0.002803 -0.002916 7 H 0.005097 -0.004152 0.002382 0.005066 0.000218 0.001289 8 H -0.004152 0.025104 0.010169 -0.009057 -0.005293 -0.003588 9 C 0.002382 0.010169 0.007147 0.002207 -0.001787 0.001168 10 H 0.005066 -0.009057 0.002207 0.015376 0.004116 0.003081 11 C 0.000218 -0.005293 -0.001787 0.004116 -0.000325 0.001016 12 H 0.001289 -0.003588 0.001168 0.003081 0.001016 0.001683 13 H 0.000142 -0.000188 -0.000178 0.000684 -0.000583 0.000074 14 H -0.000714 0.000742 0.000674 -0.000233 -0.000235 -0.000523 15 C 0.006174 -0.010499 0.001335 -0.004362 0.000010 -0.000033 16 H 0.000880 -0.001328 -0.000011 -0.000768 0.000126 0.000055 17 H -0.000948 0.002507 -0.001942 -0.000286 -0.000714 -0.000229 18 H -0.000129 -0.001443 0.002263 0.001428 0.000365 0.000117 19 O -0.000903 0.001460 0.004363 0.001177 0.000368 0.000225 20 O 0.001045 0.000784 -0.000344 -0.000103 -0.000104 -0.000019 21 O 0.000348 -0.001426 -0.000310 0.000393 0.000673 0.000230 22 H -0.000567 0.002763 0.000885 -0.004325 -0.001338 -0.000544 13 14 15 16 17 18 1 H -0.000004 0.000002 0.004626 0.001807 -0.001156 0.000207 2 C -0.000054 -0.000061 0.037778 0.012485 -0.011040 0.001770 3 H -0.000019 0.000006 0.005652 0.001013 -0.000457 0.000067 4 H 0.000013 -0.000005 -0.007098 -0.001262 0.000162 -0.000122 5 C -0.000186 0.000403 0.084695 0.019102 -0.011050 -0.002171 6 C 0.000304 0.000136 -0.007297 -0.002440 0.000976 0.002679 7 H 0.000142 -0.000714 0.006174 0.000880 -0.000948 -0.000129 8 H -0.000188 0.000742 -0.010499 -0.001328 0.002507 -0.001443 9 C -0.000178 0.000674 0.001335 -0.000011 -0.001942 0.002263 10 H 0.000684 -0.000233 -0.004362 -0.000768 -0.000286 0.001428 11 C -0.000583 -0.000235 0.000010 0.000126 -0.000714 0.000365 12 H 0.000074 -0.000523 -0.000033 0.000055 -0.000229 0.000117 13 H 0.000155 -0.000206 0.000187 0.000017 -0.000064 0.000057 14 H -0.000206 0.000337 -0.000303 -0.000015 0.000013 -0.000023 15 C 0.000187 -0.000303 -0.070720 -0.023682 0.024319 -0.005752 16 H 0.000017 -0.000015 -0.023682 -0.016417 0.008698 0.001360 17 H -0.000064 0.000013 0.024319 0.008698 -0.006532 -0.003208 18 H 0.000057 -0.000023 -0.005752 0.001360 -0.003208 0.003319 19 O 0.000034 -0.000016 -0.033036 -0.004404 -0.001129 0.004299 20 O -0.000004 -0.000019 -0.002137 0.001081 0.002113 -0.004039 21 O 0.000235 -0.000143 -0.000857 -0.000076 0.000240 -0.000153 22 H -0.000410 0.000216 -0.000146 -0.000059 0.000448 -0.000057 19 20 21 22 1 H -0.002751 0.001566 0.000036 -0.000022 2 C -0.030632 0.004647 0.000111 -0.000505 3 H 0.000301 -0.003942 0.000265 -0.000001 4 H -0.000242 0.001920 -0.000179 -0.000362 5 C 0.020817 0.005057 0.001039 0.000083 6 C 0.040642 -0.012119 0.000132 0.000620 7 H -0.000903 0.001045 0.000348 -0.000567 8 H 0.001460 0.000784 -0.001426 0.002763 9 C 0.004363 -0.000344 -0.000310 0.000885 10 H 0.001177 -0.000103 0.000393 -0.004325 11 C 0.000368 -0.000104 0.000673 -0.001338 12 H 0.000225 -0.000019 0.000230 -0.000544 13 H 0.000034 -0.000004 0.000235 -0.000410 14 H -0.000016 -0.000019 -0.000143 0.000216 15 C -0.033036 -0.002137 -0.000857 -0.000146 16 H -0.004404 0.001081 -0.000076 -0.000059 17 H -0.001129 0.002113 0.000240 0.000448 18 H 0.004299 -0.004039 -0.000153 -0.000057 19 O 0.472613 -0.177752 -0.000085 -0.000040 20 O -0.177752 0.888465 -0.000028 -0.000023 21 O -0.000085 -0.000028 0.000359 -0.000774 22 H -0.000040 -0.000023 -0.000774 0.003945 Mulliken charges and spin densities: 1 2 1 H 0.276298 -0.002901 2 C -1.417072 -0.000789 3 H 0.234946 -0.001611 4 H 0.361406 0.000861 5 C 1.754919 -0.012781 6 C -0.462869 0.022669 7 H 0.252747 -0.002135 8 H 0.332304 0.000462 9 C 0.741513 -0.002683 10 H 0.184122 0.000756 11 C -1.228064 0.000295 12 H 0.252461 0.000072 13 H 0.276003 0.000008 14 H 0.259528 0.000031 15 C -1.338567 -0.001146 16 H 0.220334 -0.003837 17 H 0.306276 0.000722 18 H 0.277852 0.000831 19 O -0.312032 0.295310 20 O -0.448085 0.706045 21 O -0.549154 0.000032 22 H 0.025135 -0.000210 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.544422 -0.004442 5 C 1.754919 -0.012781 6 C 0.122182 0.020996 9 C 0.925635 -0.001926 11 C -0.440073 0.000406 15 C -0.534105 -0.003431 19 O -0.312032 0.295310 20 O -0.448085 0.706045 21 O -0.524019 -0.000178 APT charges: 1 1 H 0.013113 2 C -0.052717 3 H -0.003208 4 H 0.051597 5 C 0.463220 6 C -0.007505 7 H 0.002325 8 H -0.014191 9 C 0.504383 10 H -0.071256 11 C 0.001692 12 H 0.001854 13 H -0.028707 14 H -0.002559 15 C -0.049553 16 H 0.022189 17 H 0.023058 18 H -0.005092 19 O -0.322702 20 O -0.147561 21 O -0.617564 22 H 0.239182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.008786 5 C 0.463220 6 C -0.019371 9 C 0.433126 11 C -0.027720 15 C -0.009398 19 O -0.322702 20 O -0.147561 21 O -0.378381 Electronic spatial extent (au): = 1470.1375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0312 Y= 0.5046 Z= 1.2228 Tot= 4.2427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9631 YY= -56.5492 ZZ= -54.9207 XY= -2.8232 XZ= 1.0438 YZ= 0.4953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1521 YY= 0.2618 ZZ= 1.8903 XY= -2.8232 XZ= 1.0438 YZ= 0.4953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.6687 YYY= 0.7473 ZZZ= -3.3233 XYY= 3.6740 XXY= 17.1108 XXZ= 7.8543 XZZ= -4.2024 YZZ= -0.8807 YYZ= 2.7381 XYZ= 4.2397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1289.6773 YYYY= -333.6108 ZZZZ= -248.4875 XXXY= 31.2207 XXXZ= 10.8640 YYYX= 26.1698 YYYZ= 0.1401 ZZZX= 3.0035 ZZZY= 1.5679 XXYY= -259.1795 XXZZ= -252.5631 YYZZ= -100.2513 XXYZ= 5.8688 YYXZ= 4.3923 ZZXY= 6.1907 N-N= 5.046423639080D+02 E-N=-2.089542135370D+03 KE= 4.593250606484D+02 Exact polarizability: 104.878 -1.484 82.461 -0.180 -0.111 79.554 Approx polarizability: 101.409 -0.013 91.378 -0.077 0.287 88.241 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48755 -0.17397 -0.16263 2 C(13) 0.00228 2.56485 0.91520 0.85554 3 H(1) -0.00024 -1.06945 -0.38161 -0.35673 4 H(1) -0.00044 -1.98170 -0.70712 -0.66102 5 C(13) -0.00931 -10.46751 -3.73507 -3.49159 6 C(13) -0.00109 -1.22109 -0.43571 -0.40731 7 H(1) -0.00020 -0.91074 -0.32497 -0.30379 8 H(1) -0.00001 -0.05024 -0.01793 -0.01676 9 C(13) -0.00079 -0.88984 -0.31752 -0.29682 10 H(1) 0.00006 0.28975 0.10339 0.09665 11 C(13) -0.00005 -0.05165 -0.01843 -0.01723 12 H(1) 0.00000 0.00520 0.00186 0.00173 13 H(1) -0.00002 -0.07951 -0.02837 -0.02652 14 H(1) 0.00000 -0.00351 -0.00125 -0.00117 15 C(13) 0.00310 3.48281 1.24275 1.16174 16 H(1) -0.00021 -0.92549 -0.33024 -0.30871 17 H(1) -0.00035 -1.58255 -0.56469 -0.52788 18 H(1) -0.00021 -0.95334 -0.34018 -0.31800 19 O(17) 0.03953 -23.96165 -8.55011 -7.99275 20 O(17) 0.04024 -24.39056 -8.70316 -8.13581 21 O(17) 0.00003 -0.01825 -0.00651 -0.00609 22 H(1) 0.00000 -0.01270 -0.00453 -0.00424 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004113 0.012140 -0.008026 2 Atom -0.004982 0.016215 -0.011233 3 Atom -0.001574 0.001163 0.000411 4 Atom 0.000959 0.002504 -0.003464 5 Atom 0.007411 -0.001199 -0.006212 6 Atom 0.009556 -0.004827 -0.004729 7 Atom 0.009794 -0.004415 -0.005378 8 Atom 0.006679 -0.004132 -0.002547 9 Atom 0.002382 -0.001137 -0.001246 10 Atom 0.002552 -0.001455 -0.001098 11 Atom 0.001696 -0.000882 -0.000814 12 Atom 0.001588 -0.000754 -0.000834 13 Atom 0.001078 -0.000551 -0.000526 14 Atom 0.001520 -0.000787 -0.000733 15 Atom -0.005116 -0.006582 0.011699 16 Atom -0.003391 -0.000658 0.004049 17 Atom 0.000944 -0.000266 -0.000677 18 Atom -0.000272 -0.004790 0.005062 19 Atom -0.836542 -0.533205 1.369747 20 Atom -1.512010 -0.964019 2.476030 21 Atom 0.001775 -0.000493 -0.001282 22 Atom 0.001133 -0.000412 -0.000722 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006135 -0.001487 -0.002711 2 Atom 0.001469 0.000362 -0.009857 3 Atom 0.005062 -0.004667 -0.006171 4 Atom 0.004471 -0.000205 -0.000704 5 Atom 0.009399 0.003004 0.001728 6 Atom 0.001358 0.000128 -0.000957 7 Atom -0.005018 0.001037 -0.000539 8 Atom 0.000411 -0.004153 -0.000150 9 Atom 0.000257 -0.000084 -0.000102 10 Atom 0.000581 0.001465 0.000223 11 Atom 0.000007 0.000077 -0.000015 12 Atom -0.000586 0.000191 -0.000046 13 Atom 0.000036 0.000127 -0.000006 14 Atom -0.000097 -0.000402 0.000002 15 Atom 0.001550 -0.000317 0.015067 16 Atom 0.004248 0.006049 0.010630 17 Atom 0.003705 0.002783 0.002981 18 Atom 0.000705 0.006983 0.000715 19 Atom 0.017536 0.087733 -0.788300 20 Atom -0.034541 0.137768 -1.423698 21 Atom 0.001475 0.000046 -0.000058 22 Atom 0.000802 0.000143 0.000057 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.567 -1.630 -1.523 0.2513 0.0521 0.9665 1 H(1) Bbb -0.0060 -3.226 -1.151 -1.076 0.9141 -0.3411 -0.2193 Bcc 0.0146 7.792 2.781 2.599 0.3182 0.9386 -0.1333 Baa -0.0145 -1.942 -0.693 -0.648 -0.0839 0.3084 0.9476 2 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 0.9951 -0.0243 0.0960 Bcc 0.0195 2.611 0.932 0.871 0.0527 0.9510 -0.3048 Baa -0.0055 -2.914 -1.040 -0.972 -0.6404 0.7252 0.2531 3 H(1) Bbb -0.0053 -2.849 -1.016 -0.950 0.5946 0.2594 0.7610 Bcc 0.0108 5.762 2.056 1.922 0.4862 0.6378 -0.5973 Baa -0.0036 -1.930 -0.689 -0.644 -0.2206 0.2689 0.9375 4 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.7352 -0.5858 0.3411 Bcc 0.0063 3.369 1.202 1.124 0.6409 0.7646 -0.0685 Baa -0.0073 -0.978 -0.349 -0.326 -0.5559 0.7673 0.3198 5 C(13) Bbb -0.0067 -0.905 -0.323 -0.302 0.0406 -0.3592 0.9324 Bcc 0.0140 1.883 0.672 0.628 0.8302 0.5313 0.1685 Baa -0.0058 -0.780 -0.278 -0.260 -0.0713 0.7435 0.6649 6 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 0.0599 -0.6622 0.7469 Bcc 0.0097 1.299 0.464 0.433 0.9957 0.0930 0.0027 Baa -0.0061 -3.240 -1.156 -1.081 0.2687 0.9130 0.3071 7 H(1) Bbb -0.0054 -2.877 -1.027 -0.960 -0.1552 -0.2736 0.9492 Bcc 0.0115 6.117 2.183 2.041 0.9507 -0.3027 0.0682 Baa -0.0042 -2.215 -0.790 -0.739 -0.2206 0.8422 -0.4920 8 H(1) Bbb -0.0041 -2.207 -0.788 -0.736 0.2842 0.5380 0.7936 Bcc 0.0083 4.422 1.578 1.475 0.9330 0.0352 -0.3581 Baa -0.0013 -0.175 -0.063 -0.059 -0.0178 0.5308 0.8473 9 C(13) Bbb -0.0011 -0.147 -0.052 -0.049 -0.0751 0.8443 -0.5305 Bcc 0.0024 0.322 0.115 0.108 0.9970 0.0731 -0.0249 Baa -0.0016 -0.863 -0.308 -0.288 -0.2971 -0.2144 0.9305 10 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 -0.1951 0.9675 0.1606 Bcc 0.0032 1.681 0.600 0.561 0.9347 0.1338 0.3293 Baa -0.0009 -0.119 -0.042 -0.040 -0.0092 0.9766 0.2148 11 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0293 -0.2150 0.9762 Bcc 0.0017 0.228 0.081 0.076 0.9995 0.0026 0.0306 Baa -0.0009 -0.476 -0.170 -0.159 0.2295 0.9733 0.0075 12 H(1) Bbb -0.0008 -0.453 -0.162 -0.151 -0.0757 0.0102 0.9971 Bcc 0.0017 0.929 0.332 0.310 0.9704 -0.2294 0.0761 Baa -0.0006 -0.297 -0.106 -0.099 -0.0508 0.9178 0.3939 13 H(1) Bbb -0.0005 -0.284 -0.101 -0.095 -0.0632 -0.3966 0.9158 Bcc 0.0011 0.581 0.207 0.194 0.9967 0.0216 0.0781 Baa -0.0008 -0.433 -0.155 -0.145 0.1635 0.5549 0.8157 14 H(1) Bbb -0.0008 -0.417 -0.149 -0.139 -0.0615 0.8310 -0.5529 Bcc 0.0016 0.850 0.303 0.283 0.9846 -0.0403 -0.1700 Baa -0.0153 -2.051 -0.732 -0.684 -0.1466 0.8630 -0.4835 15 C(13) Bbb -0.0049 -0.658 -0.235 -0.219 0.9890 0.1184 -0.0886 Bcc 0.0202 2.709 0.967 0.904 0.0192 0.4912 0.8708 Baa -0.0093 -4.940 -1.763 -1.648 0.1391 0.7419 -0.6559 16 H(1) Bbb -0.0062 -3.314 -1.182 -1.105 0.9208 -0.3406 -0.1900 Bcc 0.0155 8.254 2.945 2.753 0.3644 0.5775 0.7305 Baa -0.0037 -1.957 -0.698 -0.653 -0.3715 0.8071 -0.4589 17 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 -0.6673 0.1116 0.7364 Bcc 0.0064 3.422 1.221 1.142 0.6455 0.5798 0.4971 Baa -0.0052 -2.762 -0.985 -0.921 0.7405 -0.4787 -0.4717 18 H(1) Bbb -0.0048 -2.540 -0.906 -0.847 0.3616 0.8754 -0.3208 Bcc 0.0099 5.302 1.892 1.769 0.5665 0.0670 0.8214 Baa -0.8756 63.356 22.607 21.133 0.7829 -0.5768 -0.2331 19 O(17) Bbb -0.7807 56.487 20.156 18.842 0.6213 0.7435 0.2472 Bcc 1.6562 -119.844 -42.763 -39.976 0.0307 -0.3384 0.9405 Baa -1.5210 110.058 39.271 36.711 0.9517 -0.2773 -0.1316 20 O(17) Bbb -1.4722 106.531 38.013 35.535 0.3054 0.8991 0.3136 Bcc 2.9932 -216.589 -77.284 -72.246 0.0314 -0.3386 0.9404 Baa -0.0013 0.096 0.034 0.032 -0.2461 0.4921 0.8350 21 O(17) Bbb -0.0012 0.085 0.030 0.028 -0.3669 0.7501 -0.5502 Bcc 0.0025 -0.181 -0.065 -0.060 0.8971 0.4418 0.0041 Baa -0.0008 -0.402 -0.143 -0.134 -0.3964 0.9012 0.1751 22 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.0056 -0.1883 0.9821 Bcc 0.0015 0.792 0.283 0.264 0.9181 0.3902 0.0696 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0003 0.0008 2.6680 6.8523 12.3585 Low frequencies --- 56.4324 105.8151 136.6799 Diagonal vibrational polarizability: 17.6405146 12.2649178 36.4216745 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 -- 56.3841 105.8042 136.6777 Red. masses -- 3.6217 4.7123 3.4210 Frc consts -- 0.0068 0.0311 0.0377 IR Inten -- 1.6905 1.2397 1.5413 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.15 -0.08 0.07 0.05 0.07 -0.11 -0.27 2 6 0.01 0.07 0.16 -0.09 0.09 -0.04 0.18 0.00 -0.04 3 1 0.09 0.17 0.14 -0.15 0.14 -0.05 0.49 0.06 -0.05 4 1 -0.02 0.08 0.28 -0.09 0.09 -0.05 0.06 0.07 0.21 5 6 -0.01 -0.01 0.06 -0.02 0.05 -0.11 0.02 -0.03 -0.03 6 6 0.00 0.01 0.06 0.01 0.12 -0.17 0.00 -0.12 0.10 7 1 0.03 0.03 0.13 -0.02 0.06 -0.35 -0.01 -0.06 0.27 8 1 -0.04 -0.05 0.06 0.08 0.30 -0.17 0.00 -0.30 0.10 9 6 0.01 0.09 -0.03 -0.03 0.01 0.00 0.00 -0.01 0.02 10 1 0.01 0.30 -0.02 -0.18 0.02 -0.02 0.06 0.00 0.02 11 6 -0.02 -0.03 0.14 -0.04 -0.10 0.19 0.05 0.09 -0.04 12 1 -0.04 0.04 0.37 -0.17 -0.07 0.23 0.14 0.07 -0.05 13 1 0.00 0.04 0.05 -0.07 -0.14 0.29 0.04 0.15 -0.06 14 1 -0.02 -0.27 0.14 0.10 -0.16 0.21 0.01 0.12 -0.04 15 6 -0.07 -0.14 0.09 0.02 -0.02 -0.09 -0.09 -0.05 -0.03 16 1 -0.09 -0.19 0.09 0.01 -0.08 -0.04 -0.05 0.10 -0.11 17 1 -0.11 -0.14 0.18 -0.01 0.00 -0.08 0.01 -0.17 0.06 18 1 -0.05 -0.18 0.02 0.09 -0.03 -0.13 -0.28 -0.10 -0.04 19 8 0.01 0.02 -0.07 0.01 0.04 -0.14 -0.04 0.08 -0.18 20 8 0.00 0.00 -0.08 0.01 -0.16 0.30 0.00 0.02 0.21 21 8 0.06 0.00 -0.29 0.12 -0.01 0.01 -0.12 -0.01 -0.01 22 1 0.07 0.03 -0.36 0.07 -0.04 0.17 -0.09 0.03 -0.12 4 5 6 A A A Frequencies -- 166.1667 234.4787 250.8082 Red. masses -- 3.4277 1.2571 1.0581 Frc consts -- 0.0558 0.0407 0.0392 IR Inten -- 0.5492 1.2266 2.1486 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.04 0.15 -0.28 -0.34 -0.27 0.00 0.01 0.01 2 6 0.00 -0.05 0.00 -0.05 0.03 0.02 0.00 0.01 0.00 3 1 -0.20 -0.07 0.00 0.45 0.18 -0.01 -0.01 0.01 0.00 4 1 0.10 -0.13 -0.14 -0.36 0.27 0.41 0.00 0.00 -0.01 5 6 0.03 -0.08 -0.05 0.02 0.02 -0.01 0.01 0.00 -0.01 6 6 0.01 -0.08 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.01 7 1 0.04 -0.10 -0.20 -0.03 -0.01 -0.07 0.00 -0.01 -0.04 8 1 0.05 0.02 -0.13 0.00 0.03 -0.04 0.02 0.04 -0.01 9 6 -0.06 -0.01 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 0.01 10 1 -0.17 0.00 -0.04 -0.04 -0.04 -0.01 0.01 -0.02 0.01 11 6 0.09 0.10 0.17 0.00 -0.02 0.03 -0.02 -0.02 -0.01 12 1 0.15 0.10 0.20 -0.01 -0.02 0.01 0.22 0.11 0.48 13 1 -0.03 0.23 0.29 -0.02 -0.02 0.07 0.07 0.29 -0.47 14 1 0.25 0.07 0.18 0.05 -0.01 0.03 -0.34 -0.48 -0.05 15 6 0.17 -0.13 -0.02 0.07 0.04 -0.01 0.02 0.00 0.00 16 1 0.17 -0.20 0.09 0.11 0.17 0.00 0.02 -0.01 0.01 17 1 0.14 -0.09 -0.07 0.17 -0.05 -0.01 0.02 0.01 -0.02 18 1 0.28 -0.13 -0.07 -0.04 0.01 -0.01 0.04 0.01 -0.01 19 8 -0.08 0.00 0.04 0.02 -0.01 0.04 0.01 0.01 -0.01 20 8 -0.02 0.20 0.02 0.01 -0.01 -0.03 0.01 0.00 0.00 21 8 -0.13 0.00 -0.03 -0.05 -0.03 -0.01 -0.03 0.00 0.03 22 1 -0.21 0.09 0.07 -0.08 0.02 0.04 -0.10 0.06 0.16 7 8 9 A A A Frequencies -- 266.2856 289.3916 293.6721 Red. masses -- 2.6034 1.1469 1.1109 Frc consts -- 0.1088 0.0566 0.0564 IR Inten -- 2.0239 1.0599 99.4699 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.22 0.25 0.11 0.17 0.18 0.03 0.02 0.00 2 6 0.06 0.10 0.07 0.01 0.03 0.03 0.02 0.00 0.01 3 1 -0.17 0.13 0.06 -0.21 0.02 0.03 0.01 -0.01 0.01 4 1 0.17 0.00 -0.04 0.14 -0.07 -0.12 0.04 -0.02 0.00 5 6 0.04 0.05 0.01 0.00 0.02 0.00 0.00 0.00 0.01 6 6 -0.04 -0.05 0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 7 1 -0.12 -0.03 0.07 -0.03 -0.01 -0.05 0.01 0.00 0.01 8 1 -0.04 -0.10 0.02 -0.02 0.03 -0.02 -0.02 -0.01 0.00 9 6 -0.06 -0.06 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.02 10 1 -0.05 -0.04 0.01 -0.02 -0.02 -0.01 0.00 0.03 -0.02 11 6 -0.03 -0.01 0.01 0.01 0.01 0.02 0.01 -0.02 -0.01 12 1 -0.06 -0.04 -0.09 0.03 0.01 0.02 -0.04 -0.04 -0.09 13 1 -0.06 -0.06 0.11 -0.01 0.04 0.04 0.00 -0.06 0.05 14 1 0.03 0.08 0.02 0.04 0.00 0.02 0.05 0.06 -0.01 15 6 0.09 0.10 0.01 0.00 0.03 0.00 -0.04 0.01 0.01 16 1 -0.01 -0.23 0.08 0.15 0.52 -0.08 -0.05 0.00 -0.02 17 1 -0.17 0.39 -0.15 0.36 -0.33 0.10 -0.05 0.02 0.03 18 1 0.47 0.25 0.08 -0.50 -0.10 -0.02 -0.05 0.01 0.02 19 8 0.09 0.04 -0.06 0.03 0.00 0.01 0.01 0.00 0.01 20 8 0.05 -0.11 -0.03 0.01 -0.05 -0.02 0.00 0.00 0.00 21 8 -0.18 -0.06 -0.03 -0.04 -0.02 -0.01 0.02 -0.01 -0.06 22 1 -0.17 0.01 -0.11 -0.04 0.00 -0.04 -0.45 0.32 0.80 10 11 12 A A A Frequencies -- 313.5507 339.8890 357.6844 Red. masses -- 2.8129 2.6965 3.2851 Frc consts -- 0.1629 0.1835 0.2476 IR Inten -- 0.0668 1.6126 4.5015 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.02 0.20 0.27 0.20 -0.12 -0.02 -0.04 -0.03 2 6 -0.13 0.05 0.07 0.24 0.04 0.04 -0.01 -0.01 -0.02 3 1 -0.23 0.11 0.05 0.43 0.15 0.02 -0.01 -0.06 -0.01 4 1 -0.15 0.08 0.04 0.33 -0.11 0.28 -0.03 0.02 -0.06 5 6 -0.02 0.02 0.01 -0.02 -0.03 0.01 0.06 0.02 0.01 6 6 0.01 -0.04 -0.01 -0.03 0.01 -0.13 0.03 0.05 -0.09 7 1 -0.05 -0.04 -0.04 0.03 -0.04 -0.29 0.00 -0.02 -0.33 8 1 -0.02 -0.01 -0.01 -0.07 0.19 -0.14 0.04 0.30 -0.10 9 6 0.08 -0.12 -0.02 -0.05 0.00 -0.07 -0.02 -0.05 -0.02 10 1 0.07 -0.14 -0.02 -0.13 -0.04 -0.07 -0.06 -0.06 -0.02 11 6 0.24 0.07 0.00 0.01 0.05 0.01 -0.01 -0.04 0.00 12 1 0.52 0.05 0.07 0.09 0.06 0.09 -0.03 -0.04 0.00 13 1 0.14 0.34 -0.01 -0.04 0.16 0.02 -0.01 -0.06 0.01 14 1 0.26 0.05 0.01 0.05 -0.02 0.02 0.01 -0.05 0.00 15 6 -0.11 0.10 -0.02 -0.06 0.04 -0.01 -0.23 -0.03 0.01 16 1 -0.16 0.01 -0.10 -0.11 -0.04 -0.09 -0.34 -0.20 -0.24 17 1 -0.21 0.20 -0.06 -0.16 0.14 -0.03 -0.42 0.05 0.24 18 1 -0.04 0.18 0.09 -0.01 0.11 0.07 -0.28 -0.04 0.01 19 8 -0.05 0.02 -0.03 -0.06 -0.06 0.13 0.14 -0.02 0.10 20 8 -0.06 0.00 0.00 -0.09 -0.09 -0.01 0.19 0.12 0.05 21 8 0.05 -0.12 -0.01 0.04 0.02 0.01 -0.12 -0.04 -0.01 22 1 0.05 -0.10 -0.02 0.10 -0.10 -0.03 -0.03 -0.03 -0.24 13 14 15 A A A Frequencies -- 410.3949 446.9702 474.8547 Red. masses -- 2.6498 2.4996 3.2061 Frc consts -- 0.2629 0.2942 0.4259 IR Inten -- 1.2898 1.8249 16.5399 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.09 0.38 0.01 0.18 0.15 0.02 0.02 0.01 2 6 -0.02 -0.04 0.18 -0.03 0.17 -0.02 0.01 0.02 -0.01 3 1 -0.11 0.23 0.11 -0.10 0.40 -0.07 -0.02 0.00 0.00 4 1 0.00 -0.09 0.31 0.01 0.11 0.09 0.01 0.02 -0.05 5 6 0.02 -0.16 -0.04 0.01 0.05 -0.15 0.03 0.03 0.01 6 6 0.05 -0.07 -0.02 -0.01 -0.06 0.06 0.09 0.02 0.00 7 1 0.16 -0.07 0.02 -0.08 0.06 0.43 0.10 0.03 0.02 8 1 0.06 -0.09 -0.02 0.03 -0.47 0.07 0.05 0.00 -0.01 9 6 0.00 0.06 -0.01 0.01 0.01 0.00 0.18 0.03 -0.09 10 1 -0.02 0.06 -0.01 0.02 0.01 0.01 0.25 -0.02 -0.08 11 6 -0.06 -0.03 0.00 0.00 0.00 0.00 0.14 -0.20 0.00 12 1 -0.19 -0.01 0.01 0.00 0.01 0.01 -0.24 -0.11 0.14 13 1 -0.01 -0.14 -0.02 0.01 0.00 -0.03 0.19 -0.44 0.11 14 1 -0.08 -0.06 -0.01 -0.02 -0.01 0.00 0.30 -0.42 0.02 15 6 -0.03 0.12 -0.11 -0.02 -0.09 -0.16 -0.02 0.00 0.00 16 1 -0.01 0.25 -0.27 -0.05 -0.19 -0.15 -0.04 -0.04 -0.03 17 1 -0.01 0.17 -0.33 -0.07 -0.10 0.00 -0.05 0.01 0.05 18 1 -0.10 0.30 0.18 -0.01 -0.18 -0.30 -0.02 -0.01 -0.01 19 8 -0.02 -0.10 -0.07 0.01 -0.06 0.15 -0.08 0.02 0.02 20 8 0.05 0.09 0.03 0.01 0.00 0.01 -0.11 -0.04 -0.01 21 8 0.01 0.07 0.02 0.02 0.01 0.02 -0.16 0.13 0.05 22 1 0.03 0.04 0.01 0.01 0.00 0.06 -0.12 0.27 -0.18 16 17 18 A A A Frequencies -- 492.4863 625.3072 768.0132 Red. masses -- 2.3451 2.8622 4.8922 Frc consts -- 0.3351 0.6594 1.7002 IR Inten -- 11.3150 0.8232 3.3155 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.06 0.04 -0.08 -0.34 0.22 0.03 -0.14 0.09 2 6 0.02 0.03 0.00 0.01 -0.05 0.03 0.01 -0.21 0.14 3 1 0.01 0.12 -0.02 -0.19 -0.12 0.05 0.08 -0.20 0.14 4 1 0.05 -0.02 0.06 -0.18 0.20 -0.17 0.08 -0.30 0.23 5 6 0.00 -0.01 -0.05 0.22 0.03 0.01 -0.15 -0.06 -0.01 6 6 0.11 0.09 0.05 0.11 -0.13 -0.08 -0.10 0.07 0.07 7 1 0.06 -0.03 -0.33 0.12 -0.11 -0.03 -0.09 0.03 -0.07 8 1 0.37 0.47 0.06 0.15 -0.15 -0.08 -0.10 0.19 0.07 9 6 0.07 0.00 0.22 -0.03 0.02 0.02 0.00 0.00 0.01 10 1 0.15 0.11 0.23 -0.14 0.04 0.01 0.12 0.01 0.02 11 6 -0.01 0.01 -0.02 -0.09 0.05 0.01 0.05 -0.03 -0.01 12 1 0.03 -0.06 -0.20 -0.11 0.04 -0.04 0.09 -0.03 0.01 13 1 0.10 -0.09 -0.18 -0.03 -0.01 -0.08 0.00 0.02 0.04 14 1 -0.28 0.21 -0.05 -0.21 0.09 0.00 0.13 -0.05 -0.01 15 6 0.02 -0.01 -0.07 0.00 0.00 -0.01 -0.01 -0.07 -0.27 16 1 0.03 0.00 -0.04 -0.11 -0.09 -0.38 0.03 -0.05 -0.13 17 1 0.04 -0.02 -0.09 -0.18 0.05 0.30 0.06 -0.08 -0.44 18 1 0.03 -0.02 -0.08 -0.21 -0.02 0.02 0.09 -0.07 -0.31 19 8 -0.06 -0.04 0.02 -0.02 0.16 0.05 0.13 0.30 0.11 20 8 -0.06 0.00 0.00 -0.11 -0.07 -0.02 -0.01 -0.06 -0.02 21 8 -0.06 -0.09 -0.08 0.03 0.00 0.00 0.00 0.02 0.00 22 1 -0.12 0.14 -0.14 0.04 -0.05 0.03 0.00 0.03 -0.01 19 20 21 A A A Frequencies -- 804.0933 886.0797 903.6300 Red. masses -- 3.4097 2.6704 1.5609 Frc consts -- 1.2989 1.2353 0.7509 IR Inten -- 10.8886 9.3850 2.2308 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.24 0.14 0.02 0.15 -0.06 -0.04 -0.11 0.05 2 6 0.07 -0.10 0.10 -0.04 0.00 -0.02 0.02 0.07 -0.04 3 1 -0.01 -0.25 0.14 0.05 0.09 -0.04 -0.11 0.04 -0.03 4 1 -0.03 0.05 -0.07 0.06 -0.13 0.10 -0.11 0.23 -0.15 5 6 0.18 0.13 0.04 -0.07 -0.06 -0.03 0.03 -0.02 0.04 6 6 -0.04 0.25 0.08 0.18 0.07 -0.01 -0.03 -0.09 0.14 7 1 -0.15 0.33 0.31 0.36 0.13 0.23 0.02 -0.26 -0.39 8 1 -0.16 0.00 0.08 0.18 -0.17 0.00 0.01 0.46 0.12 9 6 -0.02 -0.01 -0.08 0.07 0.05 -0.10 0.00 -0.02 -0.05 10 1 0.04 -0.12 -0.07 0.14 -0.18 -0.09 0.29 -0.03 -0.02 11 6 -0.04 0.01 -0.02 -0.11 0.12 -0.03 -0.05 0.04 -0.04 12 1 0.04 0.05 0.10 -0.39 0.25 0.25 -0.14 0.12 0.18 13 1 -0.19 0.18 0.17 -0.19 0.04 0.20 -0.19 0.09 0.22 14 1 0.21 -0.07 0.01 0.17 -0.17 0.01 0.27 -0.17 0.00 15 6 0.05 0.00 -0.12 -0.04 -0.01 0.04 -0.01 -0.02 -0.04 16 1 -0.02 -0.09 -0.32 0.01 0.05 0.15 0.01 0.01 -0.01 17 1 -0.05 0.01 0.13 0.04 -0.01 -0.12 0.03 -0.02 -0.13 18 1 -0.06 -0.07 -0.20 0.04 0.05 0.10 0.04 0.01 -0.02 19 8 -0.08 -0.13 -0.05 0.03 0.06 0.02 -0.01 -0.01 0.00 20 8 -0.02 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 21 8 -0.03 -0.09 0.02 -0.02 -0.18 0.04 0.02 0.03 0.00 22 1 -0.04 -0.06 0.02 -0.07 -0.05 0.01 0.04 -0.10 0.07 22 23 24 A A A Frequencies -- 957.8098 971.6394 1020.8575 Red. masses -- 1.4146 1.6906 1.3074 Frc consts -- 0.7646 0.9404 0.8028 IR Inten -- 1.0170 6.6408 0.9172 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.11 0.30 -0.01 0.04 -0.09 -0.02 -0.34 0.21 2 6 0.00 -0.11 -0.03 0.00 -0.01 0.05 0.09 0.00 0.01 3 1 -0.06 0.36 -0.14 0.06 -0.18 0.09 -0.17 -0.02 0.01 4 1 0.03 -0.22 0.32 0.02 -0.02 -0.04 -0.14 0.27 -0.14 5 6 0.00 0.04 -0.08 -0.01 0.07 0.03 0.00 0.02 0.01 6 6 -0.01 -0.02 0.02 -0.08 -0.07 -0.05 0.04 0.01 -0.01 7 1 -0.06 -0.05 -0.10 -0.26 -0.08 -0.12 0.18 0.01 0.04 8 1 0.08 0.09 0.03 -0.21 0.00 -0.06 -0.10 -0.01 -0.02 9 6 0.00 -0.01 0.00 0.10 0.03 0.01 -0.02 0.02 -0.03 10 1 0.10 -0.01 0.01 0.04 -0.01 0.01 -0.17 0.02 -0.04 11 6 -0.01 0.01 -0.02 0.04 0.13 0.03 0.01 -0.02 0.03 12 1 -0.03 0.03 0.05 -0.55 0.21 0.08 0.07 -0.06 -0.09 13 1 -0.06 0.03 0.06 0.32 -0.39 -0.13 0.07 -0.02 -0.09 14 1 0.08 -0.05 0.00 -0.23 -0.11 0.00 -0.13 0.09 0.01 15 6 0.00 0.11 0.05 -0.01 0.02 -0.05 -0.11 0.02 -0.02 16 1 -0.04 -0.14 0.27 0.00 -0.03 0.05 0.05 0.10 0.54 17 1 0.01 -0.05 0.46 0.02 -0.03 0.03 0.18 -0.14 -0.28 18 1 0.03 -0.18 -0.38 0.04 -0.07 -0.19 0.23 -0.04 -0.22 19 8 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.01 20 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.01 0.01 22 1 0.01 -0.01 0.01 -0.02 0.04 -0.01 0.00 -0.04 0.01 25 26 27 A A A Frequencies -- 1023.8678 1072.9646 1104.1531 Red. masses -- 1.8877 1.8013 1.7559 Frc consts -- 1.1659 1.2218 1.2613 IR Inten -- 7.1886 2.6941 7.0373 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.31 -0.34 0.00 -0.19 0.13 -0.04 -0.11 -0.04 2 6 -0.07 0.01 0.10 0.05 -0.03 0.00 0.03 0.00 0.06 3 1 0.23 -0.40 0.21 -0.07 0.01 -0.01 0.01 -0.26 0.13 4 1 0.13 -0.16 -0.06 -0.04 0.07 -0.02 -0.01 0.09 -0.14 5 6 -0.02 0.10 0.05 0.01 0.02 -0.06 -0.02 0.03 -0.09 6 6 0.12 -0.08 -0.02 -0.06 0.02 -0.08 0.00 -0.01 -0.04 7 1 0.04 -0.08 -0.04 -0.42 0.10 0.06 -0.16 0.05 0.06 8 1 0.22 -0.07 -0.01 0.04 -0.21 -0.07 0.49 -0.12 0.01 9 6 0.02 -0.08 -0.01 0.13 -0.11 0.07 -0.13 0.05 0.11 10 1 0.05 -0.06 -0.02 0.30 -0.18 0.08 0.04 0.05 0.12 11 6 -0.08 -0.02 0.01 -0.09 0.03 0.00 0.07 0.00 -0.11 12 1 0.16 -0.05 -0.01 -0.02 0.06 0.10 -0.12 0.11 0.16 13 1 -0.21 0.21 0.08 -0.22 0.18 0.14 0.03 -0.15 0.13 14 1 0.02 0.10 0.02 0.04 0.03 0.02 0.39 -0.35 -0.08 15 6 -0.03 0.05 -0.06 -0.05 -0.04 0.05 -0.03 0.00 0.04 16 1 0.00 -0.04 0.20 0.02 0.12 0.12 0.01 0.05 0.13 17 1 0.07 -0.07 0.03 0.04 -0.01 -0.25 0.01 0.00 -0.03 18 1 0.10 -0.12 -0.35 0.05 0.11 0.24 0.02 0.03 0.06 19 8 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 20 8 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 8 0.01 0.07 -0.01 0.02 0.05 -0.02 0.00 0.00 -0.03 22 1 0.02 0.05 -0.01 -0.05 0.42 -0.18 0.05 -0.29 0.14 28 29 30 A A A Frequencies -- 1134.0756 1184.0199 1200.3515 Red. masses -- 1.8419 2.4857 1.8722 Frc consts -- 1.3957 2.0531 1.5893 IR Inten -- 35.6930 81.4293 5.9147 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.14 0.07 0.08 0.25 0.03 0.03 0.10 0.02 2 6 -0.05 -0.05 -0.04 -0.08 -0.05 -0.04 -0.02 0.01 -0.06 3 1 0.08 0.21 -0.10 0.15 0.20 -0.09 -0.01 0.21 -0.11 4 1 0.08 -0.24 0.22 0.09 -0.28 0.22 -0.01 -0.02 0.08 5 6 0.08 0.08 0.00 0.15 0.11 0.05 0.04 -0.04 0.15 6 6 0.08 0.04 0.06 -0.04 -0.09 -0.04 0.03 0.02 -0.04 7 1 -0.27 0.06 0.00 -0.10 -0.09 -0.08 0.31 0.04 0.14 8 1 0.14 0.07 0.07 -0.15 0.05 -0.06 -0.36 -0.08 -0.07 9 6 -0.05 -0.13 -0.05 0.00 0.20 0.03 -0.07 -0.07 0.14 10 1 -0.14 -0.07 -0.06 0.05 0.31 0.04 -0.30 -0.40 0.12 11 6 0.03 0.05 0.03 -0.01 -0.07 -0.05 0.03 0.03 -0.08 12 1 -0.21 0.06 -0.03 0.24 -0.07 0.01 -0.13 0.11 0.15 13 1 0.18 -0.17 -0.09 -0.13 0.13 0.05 -0.02 -0.12 0.15 14 1 -0.20 -0.02 0.01 0.25 -0.01 -0.02 0.20 -0.25 -0.05 15 6 -0.05 -0.07 0.01 -0.07 -0.06 -0.01 -0.01 0.02 -0.05 16 1 0.05 0.16 0.06 0.05 0.19 0.14 -0.01 -0.04 0.03 17 1 0.05 -0.02 -0.34 0.08 -0.07 -0.35 0.06 -0.05 -0.05 18 1 0.09 0.12 0.23 0.17 0.09 0.12 0.05 -0.07 -0.19 19 8 -0.01 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 -0.01 20 8 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 21 8 -0.01 0.07 -0.04 0.00 -0.08 0.04 0.03 0.04 -0.04 22 1 0.09 -0.41 0.19 -0.04 0.15 -0.08 -0.03 0.26 -0.12 31 32 33 A A A Frequencies -- 1276.4172 1285.3626 1310.7412 Red. masses -- 5.5964 1.4994 3.3622 Frc consts -- 5.3721 1.4595 3.4034 IR Inten -- 0.4779 44.4551 25.0491 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.16 -0.15 0.04 0.05 0.02 0.09 -0.22 0.34 2 6 -0.05 0.03 0.01 0.01 0.00 -0.04 0.07 -0.07 -0.06 3 1 0.11 -0.01 0.02 -0.07 0.16 -0.08 -0.20 0.09 -0.08 4 1 0.06 -0.05 -0.08 -0.09 0.10 0.01 -0.13 0.06 0.29 5 6 0.13 -0.12 -0.02 -0.02 -0.06 0.13 -0.22 0.26 0.14 6 6 -0.01 0.01 -0.01 0.00 0.03 -0.09 0.04 -0.08 -0.05 7 1 -0.51 0.06 -0.05 -0.12 0.09 0.08 0.19 -0.07 0.00 8 1 -0.37 -0.01 -0.05 -0.02 -0.21 -0.09 0.30 -0.07 -0.02 9 6 0.02 0.04 0.03 0.04 0.00 0.04 0.00 0.01 0.00 10 1 0.13 0.20 0.04 0.53 0.25 0.09 -0.02 0.09 0.00 11 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.01 12 1 0.05 -0.01 0.03 0.05 -0.01 0.02 0.03 0.00 0.00 13 1 -0.04 0.04 0.02 -0.03 0.03 0.01 -0.02 0.00 0.00 14 1 0.05 0.02 0.00 0.00 0.08 0.02 0.06 -0.02 0.00 15 6 -0.05 0.04 0.00 0.00 0.02 -0.03 0.07 -0.08 -0.02 16 1 -0.02 -0.03 0.19 -0.04 -0.07 -0.06 0.03 0.07 -0.40 17 1 0.11 -0.11 0.01 0.05 -0.03 -0.02 -0.17 0.20 -0.21 18 1 0.11 -0.02 -0.12 0.01 -0.07 -0.17 -0.16 -0.03 0.09 19 8 0.35 -0.10 -0.05 -0.03 0.01 0.00 0.11 -0.09 -0.04 20 8 -0.35 0.11 0.05 0.03 -0.01 -0.01 -0.09 0.05 0.02 21 8 -0.01 0.00 0.00 -0.04 0.02 -0.02 0.00 -0.01 0.01 22 1 0.03 -0.20 0.09 0.08 -0.57 0.27 -0.01 0.07 -0.03 34 35 36 A A A Frequencies -- 1345.3688 1353.6365 1398.5376 Red. masses -- 1.3116 1.4135 1.2613 Frc consts -- 1.3987 1.5259 1.4535 IR Inten -- 8.8566 8.3946 10.7635 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.08 0.02 0.01 0.05 0.02 -0.06 -0.14 0.09 2 6 -0.01 0.00 0.02 -0.03 0.01 -0.01 -0.02 0.04 -0.02 3 1 0.05 -0.14 0.06 0.08 -0.01 0.00 0.05 -0.14 0.02 4 1 0.09 -0.11 0.03 0.03 -0.06 0.01 0.13 -0.14 0.09 5 6 0.00 0.08 -0.11 0.07 0.00 0.02 0.02 -0.01 0.01 6 6 -0.01 -0.01 -0.01 -0.13 0.01 -0.03 -0.05 0.03 -0.01 7 1 0.56 -0.07 -0.02 0.49 -0.01 0.11 0.27 0.00 0.02 8 1 -0.56 0.03 -0.06 0.47 -0.02 0.03 0.10 -0.06 0.01 9 6 0.03 -0.01 0.06 -0.07 -0.01 -0.03 0.01 -0.11 0.00 10 1 0.26 -0.11 0.08 0.51 -0.24 0.01 -0.13 0.80 -0.01 11 6 -0.01 0.00 0.00 0.01 0.02 0.06 0.03 0.01 -0.04 12 1 0.05 0.01 0.05 -0.01 -0.05 -0.14 -0.18 0.08 0.11 13 1 -0.02 -0.04 0.05 0.13 -0.08 -0.11 -0.11 0.06 0.18 14 1 -0.02 0.03 0.00 -0.09 -0.03 0.04 -0.13 -0.01 -0.05 15 6 0.01 -0.03 0.01 -0.03 0.01 0.02 -0.01 0.00 -0.01 16 1 0.05 0.09 0.05 -0.05 -0.01 -0.06 0.02 0.03 0.06 17 1 -0.09 0.05 0.05 0.11 -0.07 -0.10 -0.02 -0.01 0.03 18 1 -0.02 0.08 0.17 0.11 -0.02 -0.08 0.02 0.01 0.00 19 8 0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.03 22 1 0.05 -0.32 0.14 -0.02 0.16 -0.07 -0.01 0.09 -0.04 37 38 39 A A A Frequencies -- 1408.5697 1420.0079 1421.4325 Red. masses -- 1.3388 1.2781 1.2451 Frc consts -- 1.5651 1.5184 1.4823 IR Inten -- 17.2699 17.8344 16.8979 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.25 0.21 -0.01 -0.01 -0.03 0.14 0.34 -0.19 2 6 -0.01 0.08 -0.06 0.00 0.00 0.01 0.01 -0.09 0.05 3 1 0.00 -0.30 0.04 0.00 0.03 0.00 -0.02 0.33 -0.06 4 1 0.17 -0.20 0.27 0.01 0.00 -0.04 -0.26 0.28 -0.24 5 6 0.00 -0.02 0.06 0.00 0.00 -0.01 0.00 0.02 0.00 6 6 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.01 7 1 -0.15 0.03 0.03 0.03 0.00 -0.01 0.13 0.01 0.08 8 1 0.08 0.00 0.00 -0.08 -0.01 0.00 0.07 0.05 0.00 9 6 -0.01 0.02 -0.01 0.02 -0.05 0.00 -0.01 -0.03 0.00 10 1 0.09 -0.16 0.00 -0.06 0.29 -0.01 0.06 0.16 0.00 11 6 -0.02 0.01 0.02 -0.10 0.09 0.03 0.00 0.01 0.00 12 1 0.10 -0.04 -0.10 0.46 -0.09 -0.29 -0.02 0.00 -0.03 13 1 0.07 -0.06 -0.10 0.20 -0.39 -0.16 0.00 -0.01 0.02 14 1 0.10 -0.07 0.03 0.38 -0.43 0.07 -0.03 -0.05 0.00 15 6 0.00 -0.02 -0.12 0.00 0.00 0.02 0.01 -0.03 -0.09 16 1 0.12 0.04 0.37 -0.02 0.00 -0.06 0.14 0.11 0.33 17 1 -0.14 -0.06 0.41 0.01 0.03 -0.08 -0.18 0.00 0.35 18 1 -0.03 0.24 0.29 -0.01 -0.06 -0.07 -0.02 0.20 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.01 0.06 -0.02 40 41 42 A A A Frequencies -- 1446.7516 1480.1546 1487.6123 Red. masses -- 1.5668 1.0876 1.0471 Frc consts -- 1.9322 1.4038 1.3653 IR Inten -- 21.2513 1.0893 0.2001 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 0.07 -0.08 -0.08 -0.19 0.07 0.18 -0.17 2 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.03 -0.01 -0.01 3 1 0.08 -0.02 0.00 -0.20 0.02 0.00 -0.36 -0.22 0.04 4 1 -0.04 0.03 0.00 0.07 -0.08 0.08 -0.18 0.11 0.39 5 6 0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 6 6 -0.12 0.00 0.00 0.00 -0.06 -0.05 0.00 0.01 0.01 7 1 0.21 -0.02 0.05 -0.04 0.17 0.63 0.02 -0.02 -0.07 8 1 0.39 0.02 0.05 0.01 0.65 -0.05 -0.03 -0.06 0.01 9 6 0.16 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 10 1 -0.57 -0.19 -0.04 -0.03 0.02 0.00 -0.03 0.03 0.00 11 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 0.15 0.07 0.28 0.00 -0.02 -0.06 0.07 0.01 0.04 13 1 0.02 -0.11 -0.07 -0.05 0.03 0.07 0.00 -0.07 0.06 14 1 0.19 0.26 0.01 -0.06 -0.07 -0.01 -0.04 0.00 -0.01 15 6 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 0.00 16 1 0.01 0.00 0.06 -0.03 -0.07 -0.02 -0.07 0.06 -0.30 17 1 0.01 -0.02 0.01 0.06 -0.03 -0.04 0.22 -0.29 0.23 18 1 0.00 0.02 0.01 -0.03 0.00 0.01 0.45 0.17 0.08 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.32 0.14 0.01 -0.05 0.03 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1494.9384 1501.2083 1505.4069 Red. masses -- 1.0485 1.0510 1.1055 Frc consts -- 1.3806 1.3955 1.4761 IR Inten -- 2.5956 5.7770 1.6176 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.29 0.37 -0.04 -0.08 -0.01 0.02 0.03 0.00 2 6 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 0.00 3 1 0.24 -0.30 0.05 0.04 0.09 -0.02 -0.01 -0.02 0.00 4 1 -0.27 0.22 0.14 0.07 -0.05 -0.10 -0.03 0.02 0.02 5 6 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 7 1 0.00 0.01 0.06 -0.07 0.01 -0.01 -0.01 0.03 0.08 8 1 -0.04 0.07 -0.01 0.03 0.00 0.00 -0.10 0.09 -0.01 9 6 0.01 0.00 0.00 -0.02 0.02 -0.03 -0.06 -0.04 -0.01 10 1 -0.01 0.02 0.00 0.10 -0.05 -0.02 0.16 0.15 0.01 11 6 0.01 0.01 0.00 0.00 0.02 -0.04 -0.03 -0.02 0.00 12 1 0.04 -0.03 -0.11 0.46 0.07 0.32 -0.04 0.13 0.42 13 1 -0.07 0.01 0.15 -0.01 -0.49 0.44 0.22 -0.17 -0.36 14 1 -0.14 -0.15 -0.02 -0.39 0.11 -0.06 0.35 0.48 0.03 15 6 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 16 1 -0.11 -0.39 0.11 0.00 -0.03 0.02 -0.07 -0.24 0.04 17 1 0.19 -0.08 -0.15 0.00 0.00 0.00 0.14 -0.09 -0.06 18 1 -0.28 0.04 0.13 -0.03 0.01 0.02 -0.13 0.06 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 22 1 0.00 -0.01 0.01 -0.01 0.06 -0.02 -0.02 0.14 -0.06 46 47 48 A A A Frequencies -- 1511.2146 1520.3799 3011.1429 Red. masses -- 1.0700 1.0661 1.0831 Frc consts -- 1.4398 1.4520 5.7860 IR Inten -- 9.7153 9.5328 29.6665 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.21 -0.12 0.13 0.09 0.41 0.00 0.00 0.00 2 6 0.02 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 3 1 -0.28 -0.25 0.05 0.42 -0.13 0.02 0.00 0.00 0.00 4 1 -0.17 0.10 0.38 -0.10 0.12 -0.14 0.00 0.00 0.00 5 6 0.04 -0.03 -0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 7 1 -0.01 0.01 0.01 -0.08 0.07 0.21 0.00 0.02 -0.01 8 1 0.00 0.01 0.00 -0.05 0.21 -0.02 0.01 0.00 -0.11 9 6 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.08 10 1 0.07 -0.01 0.00 0.05 0.02 0.00 -0.08 -0.01 0.98 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.04 0.02 0.09 0.01 0.03 0.09 0.01 0.05 -0.02 13 1 0.04 -0.08 0.00 0.04 -0.05 -0.04 -0.06 -0.03 -0.03 14 1 -0.01 0.09 0.00 0.04 0.09 0.00 0.00 0.00 -0.05 15 6 0.02 -0.02 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 16 1 0.15 0.26 0.21 0.08 0.40 -0.21 0.02 0.00 0.00 17 1 -0.35 0.37 -0.15 -0.15 0.06 0.18 -0.03 -0.03 -0.01 18 1 -0.21 -0.23 -0.24 0.36 -0.05 -0.17 -0.01 0.03 -0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.04 -0.02 -0.01 0.04 -0.01 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3043.4030 3054.4573 3058.1514 Red. masses -- 1.0363 1.0590 1.0369 Frc consts -- 5.6551 5.8211 5.7134 IR Inten -- 17.3612 18.7050 16.4953 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.08 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 0.03 0.11 4 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.05 -0.05 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.05 -0.04 0.00 0.01 0.01 7 1 0.01 0.09 -0.03 0.07 0.62 -0.21 -0.01 -0.09 0.03 8 1 -0.01 0.00 0.08 -0.07 0.00 0.71 0.01 0.00 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.05 -0.01 0.00 0.06 0.00 0.00 0.04 11 6 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 -0.48 0.16 0.01 0.05 -0.02 0.00 0.00 0.00 13 1 0.54 0.24 0.26 -0.09 -0.04 -0.04 0.00 0.00 0.00 14 1 0.04 0.00 -0.55 -0.01 0.00 0.06 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 16 1 0.00 0.00 0.00 -0.08 0.03 0.02 -0.44 0.15 0.08 17 1 0.00 0.00 0.00 0.06 0.06 0.02 0.33 0.38 0.12 18 1 0.00 0.00 0.00 0.02 -0.10 0.07 0.13 -0.55 0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3067.6099 3103.6089 3116.3675 Red. masses -- 1.0374 1.1033 1.1014 Frc consts -- 5.7518 6.2615 6.3024 IR Inten -- 8.6881 13.6831 26.8348 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.22 -0.13 -0.03 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.18 0.67 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.30 -0.28 -0.08 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 -0.06 0.07 0.00 0.00 0.00 7 1 0.01 0.08 -0.02 0.08 0.69 -0.22 0.00 0.02 -0.01 8 1 -0.01 0.00 0.06 0.06 -0.02 -0.66 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.06 -0.05 12 1 0.00 0.00 0.00 -0.01 -0.09 0.03 0.04 0.44 -0.16 13 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.63 0.26 0.30 14 1 0.00 0.00 0.01 -0.01 0.00 0.10 -0.06 -0.01 0.46 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.09 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3132.0010 3136.8087 3144.1848 Red. masses -- 1.1027 1.1018 1.1020 Frc consts -- 6.3731 6.3877 6.4188 IR Inten -- 23.0608 15.6637 16.3015 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.00 0.06 -0.02 -0.01 -0.63 0.27 0.15 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.04 -0.05 -0.07 3 1 0.00 0.00 0.01 0.00 -0.02 -0.09 0.00 0.16 0.64 4 1 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.14 0.11 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.09 -0.03 0.00 0.03 -0.01 0.00 -0.01 0.01 8 1 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.03 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.01 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.67 -0.21 0.00 0.03 -0.01 0.00 -0.01 0.00 13 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.01 -0.68 0.00 0.00 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 -0.01 0.00 16 1 0.02 -0.01 -0.01 -0.28 0.08 0.06 0.06 -0.02 -0.01 17 1 -0.02 -0.02 -0.01 0.42 0.46 0.17 0.09 0.10 0.04 18 1 0.01 -0.02 0.02 -0.14 0.56 -0.38 -0.01 0.05 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3151.2575 3172.7803 3899.5187 Red. masses -- 1.1021 1.1009 1.0664 Frc consts -- 6.4482 6.5295 9.5542 IR Inten -- 9.0969 2.4477 29.6448 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 -0.01 0.37 -0.17 -0.10 0.00 0.00 0.00 2 6 0.00 0.01 0.01 -0.08 -0.04 -0.02 0.00 0.00 0.00 3 1 0.00 -0.02 -0.09 -0.02 0.04 0.18 0.00 0.00 0.00 4 1 -0.07 -0.06 -0.01 0.63 0.60 0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.76 -0.26 -0.16 0.05 -0.02 -0.01 0.00 0.00 0.00 17 1 0.33 0.39 0.13 0.04 0.05 0.02 0.00 0.00 0.00 18 1 0.02 -0.13 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 -0.35 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 585.488451978.780252129.11673 X 0.99933 -0.03643 -0.00390 Y 0.03640 0.99931 -0.00707 Z 0.00416 0.00693 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14793 0.04377 0.04068 Rotational constants (GHZ): 3.08245 0.91205 0.84765 Zero-point vibrational energy 499748.3 (Joules/Mol) 119.44271 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.12 152.23 196.65 239.08 337.36 (Kelvin) 360.86 383.13 416.37 422.53 451.13 489.02 514.63 590.47 643.09 683.21 708.58 899.68 1105.00 1156.91 1274.87 1300.12 1378.07 1397.97 1468.78 1473.12 1543.75 1588.63 1631.68 1703.54 1727.04 1836.48 1849.35 1885.86 1935.68 1947.58 2012.18 2026.62 2043.07 2045.12 2081.55 2129.61 2140.34 2150.88 2159.90 2165.94 2174.30 2187.48 4332.36 4378.77 4394.68 4399.99 4413.60 4465.40 4483.75 4506.25 4513.16 4523.78 4533.95 4564.92 5610.53 Zero-point correction= 0.190344 (Hartree/Particle) Thermal correction to Energy= 0.201297 Thermal correction to Enthalpy= 0.202241 Thermal correction to Gibbs Free Energy= 0.154008 Sum of electronic and zero-point Energies= -461.860280 Sum of electronic and thermal Energies= -461.849328 Sum of electronic and thermal Enthalpies= -461.848383 Sum of electronic and thermal Free Energies= -461.896617 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.316 40.405 101.515 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.291 Vibrational 124.538 34.443 30.277 Vibration 1 0.596 1.975 4.580 Vibration 2 0.605 1.945 3.344 Vibration 3 0.614 1.917 2.850 Vibration 4 0.624 1.884 2.478 Vibration 5 0.654 1.788 1.844 Vibration 6 0.663 1.761 1.725 Vibration 7 0.672 1.735 1.620 Vibration 8 0.686 1.693 1.478 Vibration 9 0.688 1.686 1.453 Vibration 10 0.701 1.648 1.344 Vibration 11 0.720 1.596 1.213 Vibration 12 0.733 1.559 1.132 Vibration 13 0.775 1.448 0.925 Vibration 14 0.806 1.368 0.805 Vibration 15 0.832 1.306 0.724 Vibration 16 0.848 1.267 0.677 Q Log10(Q) Ln(Q) Total Bot 0.145052D-70 -70.838476 -163.111620 Total V=0 0.517054D+17 16.713536 38.484340 Vib (Bot) 0.213763D-84 -84.670067 -194.960033 Vib (Bot) 1 0.366393D+01 0.563947 1.298535 Vib (Bot) 2 0.193746D+01 0.287232 0.661376 Vib (Bot) 3 0.148902D+01 0.172901 0.398118 Vib (Bot) 4 0.121430D+01 0.084324 0.194164 Vib (Bot) 5 0.838325D+00 -0.076588 -0.176349 Vib (Bot) 6 0.777873D+00 -0.109091 -0.251192 Vib (Bot) 7 0.727134D+00 -0.138385 -0.318644 Vib (Bot) 8 0.661031D+00 -0.179778 -0.413955 Vib (Bot) 9 0.649870D+00 -0.187174 -0.430984 Vib (Bot) 10 0.601822D+00 -0.220532 -0.507794 Vib (Bot) 11 0.546349D+00 -0.262530 -0.604497 Vib (Bot) 12 0.513225D+00 -0.289692 -0.667041 Vib (Bot) 13 0.430975D+00 -0.365548 -0.841705 Vib (Bot) 14 0.384608D+00 -0.414982 -0.955531 Vib (Bot) 15 0.353756D+00 -0.451296 -1.039147 Vib (Bot) 16 0.335940D+00 -0.473738 -1.090822 Vib (V=0) 0.761985D+03 2.881946 6.635926 Vib (V=0) 1 0.419788D+01 0.623030 1.434581 Vib (V=0) 2 0.250093D+01 0.398102 0.916664 Vib (V=0) 3 0.207073D+01 0.316123 0.727899 Vib (V=0) 4 0.181321D+01 0.258448 0.595097 Vib (V=0) 5 0.147611D+01 0.169118 0.389410 Vib (V=0) 6 0.142471D+01 0.153726 0.353968 Vib (V=0) 7 0.138245D+01 0.140651 0.323860 Vib (V=0) 8 0.132883D+01 0.123470 0.284300 Vib (V=0) 9 0.131996D+01 0.120560 0.277600 Vib (V=0) 10 0.128243D+01 0.108032 0.248753 Vib (V=0) 11 0.124061D+01 0.093634 0.215600 Vib (V=0) 12 0.121652D+01 0.085119 0.195994 Vib (V=0) 13 0.116011D+01 0.064498 0.148511 Vib (V=0) 14 0.113081D+01 0.053390 0.122936 Vib (V=0) 15 0.111249D+01 0.046296 0.106600 Vib (V=0) 16 0.110238D+01 0.042329 0.097467 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.562217D+06 5.749904 13.239643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036039 -0.000024076 -0.000006010 2 6 0.000009523 0.000028212 -0.000012222 3 1 -0.000005501 0.000004546 0.000026778 4 1 -0.000016285 -0.000027168 -0.000005833 5 6 -0.000080911 -0.000025655 0.000002721 6 6 0.000017629 -0.000014677 0.000008450 7 1 -0.000000037 0.000026728 -0.000004661 8 1 0.000009921 0.000008643 0.000039339 9 6 -0.000010071 -0.000063376 -0.000016717 10 1 -0.000003242 0.000004675 -0.000043847 11 6 0.000012537 -0.000003554 -0.000008601 12 1 0.000004277 0.000031465 -0.000006033 13 1 -0.000021418 -0.000011001 -0.000013335 14 1 -0.000006522 0.000003722 0.000036059 15 6 0.000005207 0.000013108 0.000028277 16 1 0.000037144 -0.000013622 -0.000009116 17 1 -0.000021953 -0.000024896 -0.000010675 18 1 -0.000003021 0.000021953 -0.000013388 19 8 0.000149439 -0.000001546 -0.000003748 20 8 -0.000116435 0.000027776 0.000012786 21 8 0.000076481 0.000063305 0.000029628 22 1 -0.000072803 -0.000024561 -0.000029851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149439 RMS 0.000035607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120285 RMS 0.000020084 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 --- 0.00209 0.00258 0.00288 0.00307 0.00435 Eigenvalues --- 0.00447 0.00742 0.03387 0.03891 0.04052 Eigenvalues --- 0.04290 0.04437 0.04497 0.04501 0.04580 Eigenvalues --- 0.04611 0.04688 0.05764 0.06872 0.07042 Eigenvalues --- 0.07238 0.07770 0.11188 0.12307 0.12367 Eigenvalues --- 0.12652 0.13373 0.13468 0.13906 0.14506 Eigenvalues --- 0.14791 0.14829 0.15957 0.18073 0.18851 Eigenvalues --- 0.19614 0.20854 0.21221 0.24135 0.28006 Eigenvalues --- 0.29106 0.29772 0.31524 0.32047 0.33492 Eigenvalues --- 0.33675 0.33927 0.33973 0.34053 0.34138 Eigenvalues --- 0.34290 0.34522 0.34568 0.34937 0.35108 Eigenvalues --- 0.36014 0.37516 0.38377 0.53594 0.54728 Angle between quadratic step and forces= 73.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034125 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 -0.00004 0.00000 -0.00012 -0.00012 2.05658 R2 2.05938 -0.00003 0.00000 -0.00008 -0.00008 2.05931 R3 2.05412 -0.00003 0.00000 -0.00010 -0.00010 2.05402 R4 2.86577 -0.00002 0.00000 -0.00001 -0.00001 2.86577 R5 2.89163 0.00000 0.00000 0.00008 0.00008 2.89170 R6 2.86739 -0.00001 0.00000 -0.00001 -0.00001 2.86738 R7 2.81608 -0.00004 0.00000 -0.00041 -0.00041 2.81567 R8 2.06379 -0.00003 0.00000 -0.00008 -0.00008 2.06371 R9 2.06416 -0.00004 0.00000 -0.00010 -0.00010 2.06405 R10 2.87407 -0.00004 0.00000 -0.00013 -0.00013 2.87394 R11 2.07194 -0.00004 0.00000 -0.00013 -0.00013 2.07182 R12 2.87370 -0.00002 0.00000 -0.00009 -0.00009 2.87361 R13 2.68752 0.00003 0.00000 0.00014 0.00014 2.68765 R14 2.06020 -0.00003 0.00000 -0.00009 -0.00009 2.06012 R15 2.06295 -0.00003 0.00000 -0.00008 -0.00008 2.06286 R16 2.06065 -0.00004 0.00000 -0.00011 -0.00011 2.06055 R17 2.05640 -0.00004 0.00000 -0.00011 -0.00011 2.05629 R18 2.05807 -0.00004 0.00000 -0.00010 -0.00010 2.05796 R19 2.06059 -0.00003 0.00000 -0.00008 -0.00008 2.06051 R20 2.44856 0.00012 0.00000 0.00028 0.00028 2.44883 R21 1.80922 -0.00008 0.00000 -0.00015 -0.00015 1.80906 A1 1.90021 0.00000 0.00000 -0.00003 -0.00003 1.90018 A2 1.91323 0.00001 0.00000 0.00009 0.00009 1.91332 A3 1.92334 -0.00001 0.00000 0.00002 0.00002 1.92337 A4 1.89317 0.00000 0.00000 0.00004 0.00004 1.89321 A5 1.92757 0.00000 0.00000 -0.00005 -0.00005 1.92752 A6 1.90604 -0.00001 0.00000 -0.00007 -0.00007 1.90597 A7 1.98324 -0.00002 0.00000 -0.00024 -0.00024 1.98300 A8 1.95951 0.00001 0.00000 0.00003 0.00003 1.95954 A9 1.88305 0.00001 0.00000 0.00018 0.00018 1.88323 A10 1.98005 0.00000 0.00000 -0.00008 -0.00008 1.97997 A11 1.76401 0.00000 0.00000 0.00001 0.00001 1.76402 A12 1.87769 0.00000 0.00000 0.00014 0.00014 1.87783 A13 1.87530 -0.00001 0.00000 0.00000 0.00000 1.87529 A14 1.90481 0.00000 0.00000 -0.00002 -0.00002 1.90479 A15 2.03432 0.00001 0.00000 0.00011 0.00011 2.03443 A16 1.86986 0.00000 0.00000 0.00005 0.00005 1.86991 A17 1.87177 0.00000 0.00000 0.00001 0.00001 1.87177 A18 1.90097 -0.00002 0.00000 -0.00014 -0.00014 1.90083 A19 1.89810 -0.00001 0.00000 -0.00007 -0.00007 1.89803 A20 1.93629 0.00001 0.00000 0.00006 0.00006 1.93635 A21 1.89017 0.00000 0.00000 0.00009 0.00009 1.89026 A22 1.89564 0.00000 0.00000 0.00003 0.00003 1.89567 A23 1.90464 0.00000 0.00000 -0.00012 -0.00012 1.90452 A24 1.93843 0.00000 0.00000 -0.00001 -0.00001 1.93843 A25 1.93478 0.00000 0.00000 -0.00003 -0.00003 1.93474 A26 1.93198 0.00001 0.00000 0.00004 0.00004 1.93202 A27 1.92586 -0.00001 0.00000 -0.00002 -0.00002 1.92584 A28 1.88049 0.00000 0.00000 -0.00002 -0.00002 1.88047 A29 1.89774 0.00000 0.00000 0.00003 0.00003 1.89777 A30 1.89169 0.00000 0.00000 0.00001 0.00001 1.89170 A31 1.91381 0.00000 0.00000 -0.00003 -0.00003 1.91379 A32 1.91353 0.00000 0.00000 -0.00003 -0.00003 1.91350 A33 1.94104 0.00000 0.00000 0.00001 0.00001 1.94104 A34 1.89354 0.00000 0.00000 0.00002 0.00002 1.89356 A35 1.89943 0.00000 0.00000 0.00001 0.00001 1.89944 A36 1.90179 0.00000 0.00000 0.00002 0.00002 1.90180 A37 1.98123 0.00002 0.00000 0.00002 0.00002 1.98125 A38 1.89829 0.00000 0.00000 -0.00002 -0.00002 1.89827 D1 3.05276 0.00000 0.00000 0.00090 0.00090 3.05366 D2 -0.95393 0.00000 0.00000 0.00059 0.00059 -0.95334 D3 1.11211 0.00001 0.00000 0.00090 0.00090 1.11301 D4 0.95261 0.00000 0.00000 0.00095 0.00095 0.95356 D5 -3.05409 0.00000 0.00000 0.00065 0.00065 -3.05344 D6 -0.98805 0.00001 0.00000 0.00095 0.00095 -0.98709 D7 -1.12786 0.00000 0.00000 0.00098 0.00098 -1.12689 D8 1.14863 0.00000 0.00000 0.00067 0.00067 1.14930 D9 -3.06851 0.00001 0.00000 0.00098 0.00098 -3.06754 D10 -2.72152 0.00000 0.00000 -0.00005 -0.00005 -2.72157 D11 -0.69962 0.00000 0.00000 0.00000 0.00000 -0.69962 D12 1.46208 -0.00001 0.00000 -0.00012 -0.00012 1.46195 D13 1.29544 0.00000 0.00000 0.00021 0.00021 1.29566 D14 -2.96584 0.00001 0.00000 0.00026 0.00026 -2.96558 D15 -0.80414 -0.00001 0.00000 0.00014 0.00014 -0.80401 D16 -0.70924 0.00000 0.00000 0.00007 0.00007 -0.70917 D17 1.31266 0.00000 0.00000 0.00012 0.00012 1.31278 D18 -2.80883 -0.00001 0.00000 0.00000 0.00000 -2.80883 D19 1.05736 0.00001 0.00000 0.00035 0.00035 1.05771 D20 -1.01982 0.00001 0.00000 0.00036 0.00036 -1.01946 D21 -3.12420 0.00001 0.00000 0.00035 0.00035 -3.12385 D22 -2.94771 -0.00001 0.00000 -0.00004 -0.00004 -2.94775 D23 1.25830 -0.00001 0.00000 -0.00003 -0.00003 1.25827 D24 -0.84608 -0.00001 0.00000 -0.00004 -0.00004 -0.84612 D25 -1.01184 0.00000 0.00000 0.00002 0.00002 -1.01182 D26 -3.08902 0.00000 0.00000 0.00003 0.00003 -3.08899 D27 1.08978 0.00000 0.00000 0.00002 0.00002 1.08980 D28 -1.02339 -0.00001 0.00000 0.00022 0.00022 -1.02316 D29 -3.10898 0.00001 0.00000 0.00041 0.00041 -3.10857 D30 1.09435 0.00001 0.00000 0.00044 0.00044 1.09479 D31 1.03062 0.00000 0.00000 0.00010 0.00010 1.03072 D32 3.11444 0.00000 0.00000 0.00014 0.00014 3.11458 D33 -1.03714 0.00001 0.00000 0.00023 0.00023 -1.03691 D34 -1.07085 0.00000 0.00000 0.00003 0.00003 -1.07082 D35 1.01297 0.00000 0.00000 0.00007 0.00007 1.01304 D36 -3.13861 0.00000 0.00000 0.00016 0.00016 -3.13844 D37 -3.08890 0.00000 0.00000 0.00005 0.00005 -3.08886 D38 -1.00508 0.00000 0.00000 0.00008 0.00008 -1.00500 D39 1.12653 0.00001 0.00000 0.00017 0.00017 1.12670 D40 -1.05756 0.00000 0.00000 -0.00001 -0.00001 -1.05758 D41 3.13983 0.00000 0.00000 0.00001 0.00001 3.13984 D42 1.04583 0.00000 0.00000 -0.00001 -0.00001 1.04582 D43 1.02774 0.00000 0.00000 -0.00004 -0.00004 1.02770 D44 -1.05806 0.00000 0.00000 -0.00001 -0.00001 -1.05807 D45 3.13113 0.00000 0.00000 -0.00003 -0.00003 3.13110 D46 3.12239 0.00000 0.00000 -0.00017 -0.00017 3.12222 D47 1.03660 0.00000 0.00000 -0.00014 -0.00014 1.03646 D48 -1.05740 0.00000 0.00000 -0.00016 -0.00016 -1.05757 D49 -3.06786 -0.00001 0.00000 -0.00014 -0.00014 -3.06800 D50 1.15173 0.00000 0.00000 -0.00004 -0.00004 1.15168 D51 -0.93757 0.00000 0.00000 -0.00001 -0.00001 -0.93757 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-8.688332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.087 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5302 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5174 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0923 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5209 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5207 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4222 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0917 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0882 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0891 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0904 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2957 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.9574 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.8739 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.6199 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1995 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4704 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4414 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2081 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6312 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2716 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8907 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.4488 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.0703 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5837 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4466 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1374 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.5582 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1353 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.2443 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9176 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.7532 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9411 -DE/DX = 0.0 ! ! A21 A(6,9,21) 108.2985 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.6119 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.1278 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0641 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.8546 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.6943 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3434 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.744 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.7325 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.3856 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6533 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.6372 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.2132 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.492 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8296 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9644 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5162 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.7641 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 174.9103 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -54.6564 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 63.7191 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 54.5803 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -174.9864 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -56.6109 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -64.6217 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 65.8116 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -175.8129 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -155.9318 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -40.0855 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 83.7707 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 74.2235 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -169.9302 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -46.074 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -40.6365 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 75.2099 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -160.9339 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.5825 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.4312 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.0033 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -168.8911 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 72.0952 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -48.4769 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -57.9742 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -176.9879 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 62.44 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.6357 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.1316 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 62.7017 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.05 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 178.4441 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -59.4235 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -61.3554 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 58.0388 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.8288 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.9811 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -57.5869 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 64.5455 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -60.5939 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 179.899 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 59.9217 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 58.8849 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.6222 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.4006 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.8997 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.3926 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.5847 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -175.7756 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 65.9891 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 05:56:29 2018.