Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204449/Gau-56061.inp" -scrdir="/scratch/8204449/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 56066. 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 25-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-mhp-avtz-16ooh-ts05.chk ------------------------------------------------------------------ #opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.82937 -1.6353 -1.25205 1 0.20871 -2.5229 -1.09546 1 0.47381 -1.10372 -2.13986 1 1.85656 -1.96594 -1.43613 6 0.79624 -0.73481 -0.01751 6 -0.5627 -0.02101 0.19827 1 -0.5975 0.41813 1.19971 6 -1.81245 -0.86594 -0.04429 1 -1.70043 -1.81048 0.50506 1 -1.86742 -1.12659 -1.10798 6 -3.10215 -0.15953 0.39023 1 -3.23149 0.78784 -0.143 1 -3.97459 -0.78822 0.18016 1 -3.09448 0.05634 1.46567 6 1.2733 -1.45184 1.24284 1 1.39447 -0.74213 2.0669 1 0.55285 -2.221 1.54549 1 2.23669 -1.93924 1.06017 8 1.78344 0.30917 -0.38826 8 1.84605 1.33374 0.53573 1 0.85328 1.97539 0.29786 8 -0.60255 1.10712 -0.73879 8 -0.23195 2.2741 -0.09663 Add virtual bond connecting atoms O20 and H21 Dist= 2.28D+00. Add virtual bond connecting atoms O23 and H21 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5284 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5501 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4839 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5279 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4671 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0984 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0965 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5334 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0969 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0943 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0965 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3811 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.2058 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.1927 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3826 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.017 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1357 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4866 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3742 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2302 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5188 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.7496 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.5434 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.4363 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0456 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.1 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.199 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.8851 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 116.1246 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 106.798 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.9535 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 105.9702 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 107.5545 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.223 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.0527 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.8436 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.6099 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.8901 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.0131 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.1003 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.5514 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 111.2605 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0036 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9425 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8458 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.593 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6134 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2608 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6541 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4747 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.173 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.64 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 103.0303 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 161.3825 calculate D2E/DX2 analytically ! ! A40 A(6,22,23) 110.1878 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 100.7266 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.6146 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.1883 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 174.7551 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.6049 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.4077 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -64.0255 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.3738 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.8234 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 55.7434 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 167.2574 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 41.696 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,22) -78.235 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 38.2019 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -87.3596 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 152.7095 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -81.5193 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 152.9193 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 32.9883 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 170.6671 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.9093 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 50.6976 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -59.6489 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.7747 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.6184 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 58.8361 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.2597 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.1334 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 174.3057 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 54.8245 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -66.7063 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 49.5342 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -66.0661 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 171.3611 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -75.9925 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 168.4071 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 45.8344 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 169.0556 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) 53.4553 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -69.1174 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -97.5853 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 19.5409 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 137.1106 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.8822 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 178.7813 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -61.4131 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.7639 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -60.337 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 59.4686 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.1516 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 56.7475 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 176.5531 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -76.4372 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) 20.9828 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) -3.0756 calculate D2E/DX2 analytically ! ! D55 D(6,22,23,21) 57.6986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829372 -1.635299 -1.252047 2 1 0 0.208709 -2.522900 -1.095455 3 1 0 0.473811 -1.103723 -2.139860 4 1 0 1.856559 -1.965940 -1.436125 5 6 0 0.796244 -0.734814 -0.017510 6 6 0 -0.562701 -0.021014 0.198267 7 1 0 -0.597495 0.418126 1.199714 8 6 0 -1.812447 -0.865940 -0.044287 9 1 0 -1.700429 -1.810479 0.505056 10 1 0 -1.867415 -1.126591 -1.107979 11 6 0 -3.102153 -0.159526 0.390232 12 1 0 -3.231487 0.787844 -0.143003 13 1 0 -3.974589 -0.788222 0.180161 14 1 0 -3.094482 0.056336 1.465669 15 6 0 1.273295 -1.451837 1.242839 16 1 0 1.394465 -0.742127 2.066897 17 1 0 0.552848 -2.220999 1.545492 18 1 0 2.236691 -1.939239 1.060170 19 8 0 1.783438 0.309174 -0.388256 20 8 0 1.846052 1.333742 0.535728 21 1 0 0.853279 1.975388 0.297863 22 8 0 -0.602550 1.107124 -0.738792 23 8 0 -0.231954 2.274098 -0.096626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094340 0.000000 3 H 1.094170 1.781888 0.000000 4 H 1.094679 1.772476 1.775008 0.000000 5 C 1.528415 2.168966 2.178170 2.156944 0.000000 6 C 2.578215 2.920312 2.777311 3.508104 1.550097 7 H 3.501947 3.816726 3.823150 4.319004 2.180232 8 C 3.004963 2.817009 3.110457 4.075392 2.612122 9 H 3.085124 2.591136 3.496056 4.055184 2.768304 10 H 2.748127 2.502024 2.558640 3.831471 2.904770 11 C 4.509088 4.330659 4.481115 5.584580 3.961655 12 H 4.857178 4.868587 4.614618 5.928212 4.307767 13 H 5.083975 4.704921 5.026957 6.164551 4.775225 14 H 5.064014 4.911505 5.203681 6.084638 4.238335 15 C 2.540705 2.783548 3.493281 2.789507 1.526492 16 H 3.483170 3.818068 4.321477 3.739306 2.168565 17 H 2.871539 2.680331 3.851801 3.264163 2.170475 18 H 2.723834 3.016636 3.747803 2.525213 2.164930 19 O 2.331813 3.316707 2.603751 2.505897 1.483885 20 O 3.611784 4.496147 3.870795 3.843984 2.384763 21 H 3.929358 4.753041 3.945556 4.421239 2.729086 22 O 3.136035 3.736633 2.830086 3.997151 2.422727 23 O 4.212457 4.919658 4.010310 4.912644 3.180723 6 7 8 9 10 6 C 0.000000 7 H 1.094052 0.000000 8 C 1.527939 2.161590 0.000000 9 H 2.142599 2.581800 1.098399 0.000000 10 H 2.151943 3.053571 1.096541 1.759963 0.000000 11 C 2.550461 2.694857 1.533352 2.168792 2.168970 12 H 2.809472 2.979512 2.181381 3.084704 2.541049 13 H 3.497130 3.728207 2.175149 2.514432 2.492786 14 H 2.832350 2.537039 2.184988 2.520151 3.086855 15 C 2.551326 2.645463 3.394374 3.084799 3.936520 16 H 2.800407 2.462945 3.841447 3.627546 4.568097 17 H 2.810587 2.899626 3.155662 2.515609 3.754505 18 H 3.501294 3.689072 4.332126 3.978146 4.712213 19 O 2.440779 2.863976 3.798631 4.174717 3.988502 20 O 2.784122 2.692611 4.308089 4.739683 4.748142 21 H 2.449600 2.311524 3.911049 4.571339 4.358995 22 O 1.467093 2.057316 2.416437 3.356323 2.593389 23 O 2.337497 2.293196 3.515755 4.382033 3.906693 11 12 13 14 15 11 C 0.000000 12 H 1.094795 0.000000 13 H 1.095688 1.772179 0.000000 14 H 1.096914 1.772484 1.772117 0.000000 15 C 4.641288 5.218217 5.395364 4.626199 0.000000 16 H 4.834274 5.350131 5.691102 4.598876 1.094277 17 H 4.352393 5.121069 4.941120 4.300656 1.096473 18 H 5.667402 6.227807 6.378029 5.706852 1.095016 19 O 4.969378 5.043684 5.889164 5.224468 2.453951 20 O 5.170663 5.151707 6.205564 5.187045 2.930445 21 H 4.495757 4.276674 5.564144 4.542174 3.579841 22 O 3.021111 2.714445 3.975859 3.489058 3.740847 23 O 3.794417 3.347880 4.843731 3.943767 4.235863 16 17 18 19 20 16 H 0.000000 17 H 1.779675 0.000000 18 H 1.776491 1.774895 0.000000 19 O 2.698946 3.414016 2.712699 0.000000 20 O 2.618710 3.915122 3.337670 1.381089 0.000000 21 H 3.287438 4.388223 4.221285 2.027862 1.205773 22 O 3.908924 4.198726 4.536285 2.540185 2.769731 23 O 4.052614 4.849573 5.018425 2.829802 2.366907 21 22 23 21 H 0.000000 22 O 1.986951 0.000000 23 O 1.192720 1.382587 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829372 -1.635299 -1.252047 2 1 0 0.208709 -2.522900 -1.095455 3 1 0 0.473811 -1.103723 -2.139860 4 1 0 1.856559 -1.965940 -1.436125 5 6 0 0.796244 -0.734814 -0.017510 6 6 0 -0.562701 -0.021014 0.198267 7 1 0 -0.597495 0.418126 1.199714 8 6 0 -1.812447 -0.865940 -0.044287 9 1 0 -1.700429 -1.810479 0.505056 10 1 0 -1.867415 -1.126591 -1.107979 11 6 0 -3.102153 -0.159526 0.390232 12 1 0 -3.231487 0.787844 -0.143003 13 1 0 -3.974589 -0.788222 0.180161 14 1 0 -3.094482 0.056336 1.465669 15 6 0 1.273295 -1.451837 1.242839 16 1 0 1.394465 -0.742127 2.066897 17 1 0 0.552848 -2.220999 1.545492 18 1 0 2.236691 -1.939239 1.060170 19 8 0 1.783438 0.309174 -0.388256 20 8 0 1.846052 1.333742 0.535728 21 1 0 0.853279 1.975388 0.297863 22 8 0 -0.602550 1.107124 -0.738792 23 8 0 -0.231954 2.274098 -0.096626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6204263 1.1563921 0.8480189 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4481086517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 621.4321995189 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -537.152379825 A.U. after 24 cycles NFock= 24 Conv=0.29D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12901578D+03 **** Warning!!: The largest beta MO coefficient is 0.13279405D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-01 1.07D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.35D-03 2.08D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.86D-04 4.12D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.80D-06 3.63D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 8.23D-08 3.54D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 9.98D-10 3.80D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-11 3.22D-07. 48 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.60D-13 2.78D-08. 10 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 7.04D-15 3.95D-09. 8 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.50D-14 6.77D-09. 8 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.19D-14 7.36D-09. 4 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 4.50D-15 3.15D-09. 4 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.70D-14 7.71D-09. 1 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 545 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35414 -19.34919 -19.32427 -19.31995 -10.37671 Alpha occ. eigenvalues -- -10.36494 -10.31069 -10.29694 -10.29643 -10.28915 Alpha occ. eigenvalues -- -1.27615 -1.24480 -1.03315 -0.97581 -0.90883 Alpha occ. eigenvalues -- -0.87157 -0.81233 -0.79248 -0.72766 -0.67145 Alpha occ. eigenvalues -- -0.65553 -0.61943 -0.60212 -0.57586 -0.55831 Alpha occ. eigenvalues -- -0.54344 -0.53743 -0.52023 -0.51289 -0.49910 Alpha occ. eigenvalues -- -0.48852 -0.48620 -0.47405 -0.46794 -0.45203 Alpha occ. eigenvalues -- -0.44640 -0.43250 -0.39998 -0.38245 -0.36890 Alpha occ. eigenvalues -- -0.35459 Alpha virt. eigenvalues -- 0.02448 0.03287 0.03435 0.04298 0.05047 Alpha virt. eigenvalues -- 0.05273 0.05818 0.05919 0.06311 0.07339 Alpha virt. eigenvalues -- 0.07608 0.07893 0.08973 0.09601 0.10462 Alpha virt. eigenvalues -- 0.10700 0.11101 0.11452 0.11845 0.12016 Alpha virt. eigenvalues -- 0.12547 0.12980 0.13137 0.13342 0.13825 Alpha virt. eigenvalues -- 0.14283 0.14767 0.15015 0.15130 0.15480 Alpha virt. eigenvalues -- 0.16007 0.16682 0.17027 0.18092 0.18239 Alpha virt. eigenvalues -- 0.18361 0.19521 0.19923 0.19964 0.20494 Alpha virt. eigenvalues -- 0.21291 0.21759 0.21937 0.22686 0.22984 Alpha virt. eigenvalues -- 0.23257 0.24098 0.24310 0.24970 0.25296 Alpha virt. eigenvalues -- 0.25574 0.26060 0.26521 0.27012 0.27565 Alpha virt. eigenvalues -- 0.28060 0.28466 0.28961 0.29413 0.29944 Alpha virt. eigenvalues -- 0.30233 0.30887 0.31097 0.31227 0.31832 Alpha virt. eigenvalues -- 0.32460 0.32705 0.33228 0.33882 0.34478 Alpha virt. eigenvalues -- 0.34769 0.35392 0.36137 0.36260 0.36744 Alpha virt. eigenvalues -- 0.37109 0.37155 0.37965 0.38031 0.38483 Alpha virt. eigenvalues -- 0.39081 0.39292 0.39768 0.40278 0.40511 Alpha virt. eigenvalues -- 0.40891 0.41427 0.41980 0.42284 0.42495 Alpha virt. eigenvalues -- 0.42642 0.43336 0.43790 0.44468 0.44649 Alpha virt. eigenvalues -- 0.45099 0.45388 0.45762 0.45939 0.46829 Alpha virt. eigenvalues -- 0.47767 0.48002 0.48589 0.48908 0.49168 Alpha virt. eigenvalues -- 0.49585 0.50116 0.50750 0.51175 0.51365 Alpha virt. eigenvalues -- 0.51718 0.52141 0.52940 0.53030 0.53887 Alpha virt. eigenvalues -- 0.54085 0.54513 0.55022 0.55390 0.55607 Alpha virt. eigenvalues -- 0.56670 0.57226 0.57887 0.58267 0.58854 Alpha virt. eigenvalues -- 0.59942 0.60153 0.61044 0.61231 0.61893 Alpha virt. eigenvalues -- 0.62004 0.62960 0.63468 0.63883 0.64239 Alpha virt. eigenvalues -- 0.64680 0.64981 0.65564 0.66512 0.67060 Alpha virt. eigenvalues -- 0.68390 0.69242 0.69606 0.70272 0.71141 Alpha virt. eigenvalues -- 0.72134 0.73006 0.73440 0.74153 0.74710 Alpha virt. eigenvalues -- 0.75380 0.75591 0.76488 0.76828 0.77971 Alpha virt. eigenvalues -- 0.78069 0.78339 0.79351 0.79364 0.79597 Alpha virt. eigenvalues -- 0.80584 0.81253 0.81659 0.82150 0.83040 Alpha virt. eigenvalues -- 0.83251 0.84681 0.84806 0.85182 0.86656 Alpha virt. eigenvalues -- 0.86802 0.87135 0.87731 0.88420 0.89330 Alpha virt. eigenvalues -- 0.90077 0.90238 0.90536 0.90849 0.91473 Alpha virt. eigenvalues -- 0.92103 0.92308 0.92678 0.93225 0.94194 Alpha virt. eigenvalues -- 0.94458 0.94958 0.95668 0.96345 0.97123 Alpha virt. eigenvalues -- 0.97828 0.98241 0.98406 0.99132 0.99965 Alpha virt. eigenvalues -- 1.00457 1.01291 1.02377 1.02763 1.03488 Alpha virt. eigenvalues -- 1.03979 1.04087 1.05331 1.05525 1.05752 Alpha virt. eigenvalues -- 1.06464 1.06829 1.07673 1.08333 1.08814 Alpha virt. eigenvalues -- 1.09736 1.10408 1.10765 1.11152 1.11849 Alpha virt. eigenvalues -- 1.12240 1.13142 1.13713 1.13838 1.14096 Alpha virt. eigenvalues -- 1.14710 1.15305 1.16957 1.17741 1.19181 Alpha virt. eigenvalues -- 1.19534 1.20449 1.21473 1.21677 1.22445 Alpha virt. eigenvalues -- 1.22695 1.23580 1.23850 1.24848 1.25216 Alpha virt. eigenvalues -- 1.25317 1.25709 1.26672 1.27255 1.28408 Alpha virt. eigenvalues -- 1.29383 1.29387 1.30440 1.31653 1.32031 Alpha virt. eigenvalues -- 1.32661 1.33008 1.34040 1.35761 1.35945 Alpha virt. eigenvalues -- 1.36514 1.36720 1.38138 1.38649 1.39375 Alpha virt. eigenvalues -- 1.40043 1.40248 1.40798 1.41368 1.42116 Alpha virt. eigenvalues -- 1.43743 1.44786 1.44909 1.45339 1.46291 Alpha virt. eigenvalues -- 1.46727 1.46918 1.48518 1.48967 1.49359 Alpha virt. eigenvalues -- 1.50267 1.50837 1.51535 1.52320 1.52428 Alpha virt. eigenvalues -- 1.53363 1.53758 1.54829 1.55184 1.55463 Alpha virt. eigenvalues -- 1.56614 1.57409 1.57988 1.58450 1.58614 Alpha virt. eigenvalues -- 1.59170 1.59609 1.60007 1.60896 1.61504 Alpha virt. eigenvalues -- 1.62198 1.62898 1.63201 1.63976 1.64859 Alpha virt. eigenvalues -- 1.65294 1.65616 1.66751 1.67472 1.67963 Alpha virt. eigenvalues -- 1.68506 1.69449 1.69672 1.70344 1.71122 Alpha virt. eigenvalues -- 1.72312 1.72696 1.73416 1.74378 1.74714 Alpha virt. eigenvalues -- 1.76076 1.76382 1.77019 1.78008 1.78395 Alpha virt. eigenvalues -- 1.79456 1.79988 1.80650 1.81149 1.82570 Alpha virt. eigenvalues -- 1.82900 1.83499 1.83955 1.84751 1.85894 Alpha virt. eigenvalues -- 1.86231 1.86407 1.88566 1.88650 1.89755 Alpha virt. eigenvalues -- 1.90635 1.91573 1.92307 1.92957 1.94212 Alpha virt. eigenvalues -- 1.95238 1.96121 1.96303 1.97256 1.97648 Alpha virt. eigenvalues -- 1.98535 1.99968 2.01311 2.01503 2.03230 Alpha virt. eigenvalues -- 2.03977 2.04893 2.06507 2.06975 2.08638 Alpha virt. eigenvalues -- 2.08894 2.09223 2.10821 2.11270 2.12334 Alpha virt. eigenvalues -- 2.12820 2.14402 2.14705 2.15800 2.17214 Alpha virt. eigenvalues -- 2.17379 2.17927 2.18271 2.19654 2.20591 Alpha virt. eigenvalues -- 2.21103 2.22349 2.23320 2.24160 2.25490 Alpha virt. eigenvalues -- 2.26178 2.27398 2.28319 2.29352 2.30447 Alpha virt. eigenvalues -- 2.30813 2.31904 2.32319 2.33119 2.34258 Alpha virt. eigenvalues -- 2.36427 2.37228 2.37754 2.38928 2.39143 Alpha virt. eigenvalues -- 2.39944 2.42919 2.43762 2.43904 2.45072 Alpha virt. eigenvalues -- 2.47252 2.48160 2.50532 2.52390 2.52885 Alpha virt. eigenvalues -- 2.53713 2.56543 2.57033 2.57765 2.60001 Alpha virt. eigenvalues -- 2.61367 2.63913 2.64022 2.64733 2.67516 Alpha virt. eigenvalues -- 2.67979 2.72087 2.72442 2.73320 2.74254 Alpha virt. eigenvalues -- 2.77490 2.78102 2.80099 2.81186 2.85679 Alpha virt. eigenvalues -- 2.87412 2.88302 2.90491 2.91081 2.93316 Alpha virt. eigenvalues -- 2.94654 2.96210 2.97430 2.99420 3.01284 Alpha virt. eigenvalues -- 3.03148 3.03524 3.04966 3.06760 3.09650 Alpha virt. eigenvalues -- 3.10630 3.12248 3.14426 3.15549 3.18669 Alpha virt. eigenvalues -- 3.21561 3.22544 3.22967 3.23974 3.24297 Alpha virt. eigenvalues -- 3.26057 3.28339 3.30142 3.31142 3.31969 Alpha virt. eigenvalues -- 3.33112 3.34635 3.35635 3.37551 3.38589 Alpha virt. eigenvalues -- 3.39895 3.40536 3.41456 3.43016 3.44191 Alpha virt. eigenvalues -- 3.44903 3.45101 3.45805 3.48614 3.48674 Alpha virt. eigenvalues -- 3.49831 3.50878 3.51564 3.52790 3.53245 Alpha virt. eigenvalues -- 3.55088 3.56190 3.57420 3.57963 3.58790 Alpha virt. eigenvalues -- 3.59828 3.61146 3.61661 3.62832 3.64102 Alpha virt. eigenvalues -- 3.65033 3.65989 3.66353 3.67757 3.68868 Alpha virt. eigenvalues -- 3.70412 3.70811 3.71696 3.73192 3.73849 Alpha virt. eigenvalues -- 3.74856 3.75618 3.77909 3.78622 3.79927 Alpha virt. eigenvalues -- 3.80089 3.80965 3.81784 3.82852 3.84197 Alpha virt. eigenvalues -- 3.85765 3.86918 3.88802 3.90301 3.90863 Alpha virt. eigenvalues -- 3.91355 3.93462 3.94950 3.96162 3.97103 Alpha virt. eigenvalues -- 3.98909 3.99528 4.00228 4.01068 4.01835 Alpha virt. eigenvalues -- 4.03075 4.03342 4.04405 4.05146 4.05554 Alpha virt. eigenvalues -- 4.06676 4.07729 4.07828 4.09835 4.11823 Alpha virt. eigenvalues -- 4.12377 4.12887 4.15953 4.17517 4.18802 Alpha virt. eigenvalues -- 4.19642 4.20413 4.21575 4.22519 4.24899 Alpha virt. eigenvalues -- 4.25851 4.26227 4.28260 4.28813 4.29576 Alpha virt. eigenvalues -- 4.31280 4.32385 4.32902 4.35741 4.37149 Alpha virt. eigenvalues -- 4.37363 4.39662 4.42127 4.42405 4.43957 Alpha virt. eigenvalues -- 4.46172 4.46609 4.47825 4.48947 4.51124 Alpha virt. eigenvalues -- 4.52281 4.52746 4.54638 4.56895 4.57305 Alpha virt. eigenvalues -- 4.58237 4.59161 4.61223 4.61509 4.62117 Alpha virt. eigenvalues -- 4.64052 4.65028 4.65705 4.66963 4.68351 Alpha virt. eigenvalues -- 4.69667 4.71248 4.73627 4.74293 4.74607 Alpha virt. eigenvalues -- 4.76538 4.77221 4.78844 4.81812 4.82652 Alpha virt. eigenvalues -- 4.83913 4.85655 4.86208 4.88565 4.89777 Alpha virt. eigenvalues -- 4.90505 4.92073 4.93694 4.96132 4.96980 Alpha virt. eigenvalues -- 4.98622 4.99235 5.00535 5.01125 5.04959 Alpha virt. eigenvalues -- 5.05313 5.05991 5.06933 5.08087 5.09280 Alpha virt. eigenvalues -- 5.10315 5.11321 5.15750 5.16976 5.17312 Alpha virt. eigenvalues -- 5.18285 5.20136 5.20892 5.22122 5.23378 Alpha virt. eigenvalues -- 5.24725 5.25710 5.27828 5.28278 5.29206 Alpha virt. eigenvalues -- 5.30510 5.32049 5.36086 5.36934 5.39355 Alpha virt. eigenvalues -- 5.40797 5.41985 5.43937 5.44615 5.47073 Alpha virt. eigenvalues -- 5.49251 5.50782 5.53568 5.54123 5.56571 Alpha virt. eigenvalues -- 5.57690 5.59405 5.64647 5.66581 5.68139 Alpha virt. eigenvalues -- 5.72486 5.74148 5.75248 5.77831 5.81103 Alpha virt. eigenvalues -- 5.82884 5.83339 5.86138 5.89058 5.91310 Alpha virt. eigenvalues -- 5.93344 5.94033 5.96775 5.97385 6.01594 Alpha virt. eigenvalues -- 6.02269 6.05060 6.06542 6.08996 6.12898 Alpha virt. eigenvalues -- 6.19313 6.23068 6.25222 6.30114 6.33546 Alpha virt. eigenvalues -- 6.38091 6.41591 6.45765 6.47308 6.49078 Alpha virt. eigenvalues -- 6.52329 6.54783 6.56943 6.57918 6.60010 Alpha virt. eigenvalues -- 6.61511 6.62583 6.64901 6.65886 6.67474 Alpha virt. eigenvalues -- 6.70343 6.71458 6.74115 6.75094 6.76847 Alpha virt. eigenvalues -- 6.79236 6.85787 6.88948 6.91426 6.93677 Alpha virt. eigenvalues -- 6.98112 7.00517 7.01918 7.05184 7.07162 Alpha virt. eigenvalues -- 7.09507 7.10129 7.10400 7.13545 7.17648 Alpha virt. eigenvalues -- 7.20051 7.22709 7.25232 7.34408 7.38308 Alpha virt. eigenvalues -- 7.42280 7.48361 7.51185 7.55092 7.65643 Alpha virt. eigenvalues -- 7.78708 7.84660 7.92032 7.97252 8.09289 Alpha virt. eigenvalues -- 8.33075 8.44545 8.63489 14.30376 14.86078 Alpha virt. eigenvalues -- 15.51544 15.63424 17.32013 17.59854 17.84014 Alpha virt. eigenvalues -- 18.08360 18.57182 19.53678 Beta occ. eigenvalues -- -19.34882 -19.34398 -19.31517 -19.31099 -10.37671 Beta occ. eigenvalues -- -10.36506 -10.31068 -10.29695 -10.29643 -10.28915 Beta occ. eigenvalues -- -1.26040 -1.22826 -1.01816 -0.95629 -0.90281 Beta occ. eigenvalues -- -0.86735 -0.81192 -0.78958 -0.72521 -0.66653 Beta occ. eigenvalues -- -0.64279 -0.60805 -0.59075 -0.56952 -0.55310 Beta occ. eigenvalues -- -0.53605 -0.52462 -0.51049 -0.50124 -0.49194 Beta occ. eigenvalues -- -0.48482 -0.47482 -0.46079 -0.45852 -0.44602 Beta occ. eigenvalues -- -0.44355 -0.42957 -0.39074 -0.36046 -0.33317 Beta virt. eigenvalues -- -0.09287 0.02447 0.03289 0.03442 0.04296 Beta virt. eigenvalues -- 0.05044 0.05276 0.05845 0.05924 0.06283 Beta virt. eigenvalues -- 0.07335 0.07616 0.07933 0.08974 0.09809 Beta virt. eigenvalues -- 0.10539 0.10780 0.11142 0.11473 0.11907 Beta virt. eigenvalues -- 0.12172 0.12747 0.13038 0.13300 0.13498 Beta virt. eigenvalues -- 0.13907 0.14310 0.14874 0.15125 0.15148 Beta virt. eigenvalues -- 0.15506 0.16126 0.16812 0.17067 0.18131 Beta virt. eigenvalues -- 0.18271 0.18403 0.19648 0.19962 0.19996 Beta virt. eigenvalues -- 0.20595 0.21404 0.21846 0.22060 0.22746 Beta virt. eigenvalues -- 0.23027 0.23289 0.24141 0.24355 0.24999 Beta virt. eigenvalues -- 0.25387 0.25595 0.26066 0.26541 0.27050 Beta virt. eigenvalues -- 0.27629 0.28092 0.28486 0.29015 0.29468 Beta virt. eigenvalues -- 0.29997 0.30283 0.30942 0.31163 0.31293 Beta virt. eigenvalues -- 0.31912 0.32516 0.32710 0.33268 0.33906 Beta virt. eigenvalues -- 0.34504 0.35025 0.35399 0.36176 0.36332 Beta virt. eigenvalues -- 0.36833 0.37139 0.37271 0.38009 0.38051 Beta virt. eigenvalues -- 0.38491 0.39143 0.39593 0.39823 0.40325 Beta virt. eigenvalues -- 0.40529 0.41001 0.41527 0.42029 0.42362 Beta virt. eigenvalues -- 0.42554 0.42698 0.43390 0.43861 0.44489 Beta virt. eigenvalues -- 0.44687 0.45214 0.45501 0.45796 0.45962 Beta virt. eigenvalues -- 0.46894 0.47829 0.48093 0.48624 0.48927 Beta virt. eigenvalues -- 0.49282 0.49604 0.50144 0.50849 0.51237 Beta virt. eigenvalues -- 0.51455 0.51787 0.52170 0.52973 0.53040 Beta virt. eigenvalues -- 0.53927 0.54159 0.54537 0.55041 0.55485 Beta virt. eigenvalues -- 0.55635 0.56702 0.57255 0.57919 0.58340 Beta virt. eigenvalues -- 0.58895 0.60006 0.60185 0.61085 0.61376 Beta virt. eigenvalues -- 0.61935 0.62034 0.63006 0.63538 0.63918 Beta virt. eigenvalues -- 0.64305 0.64723 0.64997 0.65703 0.66587 Beta virt. eigenvalues -- 0.67182 0.68417 0.69280 0.69666 0.70316 Beta virt. eigenvalues -- 0.71184 0.72149 0.73051 0.73492 0.74201 Beta virt. eigenvalues -- 0.74767 0.75417 0.75596 0.76557 0.76873 Beta virt. eigenvalues -- 0.77997 0.78189 0.78403 0.79367 0.79405 Beta virt. eigenvalues -- 0.79647 0.80633 0.81357 0.81693 0.82169 Beta virt. eigenvalues -- 0.83100 0.83271 0.84719 0.84831 0.85224 Beta virt. eigenvalues -- 0.86692 0.86839 0.87181 0.87789 0.88473 Beta virt. eigenvalues -- 0.89357 0.90134 0.90297 0.90601 0.90928 Beta virt. eigenvalues -- 0.91533 0.92120 0.92347 0.92750 0.93245 Beta virt. eigenvalues -- 0.94243 0.94548 0.95020 0.95776 0.96453 Beta virt. eigenvalues -- 0.97207 0.97911 0.98394 0.98517 0.99181 Beta virt. eigenvalues -- 1.00085 1.00515 1.01327 1.02445 1.02879 Beta virt. eigenvalues -- 1.03553 1.04043 1.04224 1.05390 1.05600 Beta virt. eigenvalues -- 1.05784 1.06518 1.06858 1.07698 1.08367 Beta virt. eigenvalues -- 1.08892 1.09779 1.10427 1.10826 1.11235 Beta virt. eigenvalues -- 1.11904 1.12312 1.13195 1.13746 1.13873 Beta virt. eigenvalues -- 1.14131 1.14735 1.15391 1.17016 1.17783 Beta virt. eigenvalues -- 1.19209 1.19580 1.20491 1.21546 1.21712 Beta virt. eigenvalues -- 1.22548 1.22754 1.23682 1.23929 1.24886 Beta virt. eigenvalues -- 1.25246 1.25484 1.25781 1.26742 1.27325 Beta virt. eigenvalues -- 1.28444 1.29413 1.29495 1.30563 1.31706 Beta virt. eigenvalues -- 1.32086 1.32693 1.33064 1.34079 1.35811 Beta virt. eigenvalues -- 1.35997 1.36602 1.36794 1.38231 1.38700 Beta virt. eigenvalues -- 1.39448 1.40150 1.40293 1.40882 1.41491 Beta virt. eigenvalues -- 1.42223 1.43812 1.44831 1.44996 1.45402 Beta virt. eigenvalues -- 1.46332 1.46795 1.47026 1.48587 1.49081 Beta virt. eigenvalues -- 1.49484 1.50381 1.50881 1.51611 1.52396 Beta virt. eigenvalues -- 1.52484 1.53442 1.53898 1.54889 1.55264 Beta virt. eigenvalues -- 1.55538 1.56632 1.57451 1.58078 1.58500 Beta virt. eigenvalues -- 1.58654 1.59202 1.59654 1.60057 1.60944 Beta virt. eigenvalues -- 1.61606 1.62228 1.62970 1.63284 1.64018 Beta virt. eigenvalues -- 1.64898 1.65341 1.65704 1.66794 1.67543 Beta virt. eigenvalues -- 1.68107 1.68625 1.69511 1.69765 1.70443 Beta virt. eigenvalues -- 1.71164 1.72374 1.72772 1.73517 1.74431 Beta virt. eigenvalues -- 1.74834 1.76141 1.76433 1.77130 1.78109 Beta virt. eigenvalues -- 1.78617 1.79577 1.80085 1.80756 1.81418 Beta virt. eigenvalues -- 1.82634 1.83006 1.83602 1.84095 1.84891 Beta virt. eigenvalues -- 1.85986 1.86357 1.86528 1.88664 1.88726 Beta virt. eigenvalues -- 1.89891 1.90709 1.91640 1.92372 1.93032 Beta virt. eigenvalues -- 1.94287 1.95346 1.96302 1.96379 1.97378 Beta virt. eigenvalues -- 1.97728 1.98628 2.00072 2.01447 2.01648 Beta virt. eigenvalues -- 2.03371 2.04052 2.04971 2.06644 2.07117 Beta virt. eigenvalues -- 2.08774 2.08998 2.09344 2.10936 2.11326 Beta virt. eigenvalues -- 2.12431 2.12949 2.14488 2.14805 2.15950 Beta virt. eigenvalues -- 2.17352 2.17539 2.18073 2.18419 2.19817 Beta virt. eigenvalues -- 2.20665 2.21239 2.22442 2.23460 2.24289 Beta virt. eigenvalues -- 2.25856 2.26369 2.27680 2.28492 2.29713 Beta virt. eigenvalues -- 2.30667 2.31085 2.32009 2.32586 2.33321 Beta virt. eigenvalues -- 2.34456 2.36664 2.37542 2.37892 2.39148 Beta virt. eigenvalues -- 2.39469 2.40197 2.43112 2.44071 2.44189 Beta virt. eigenvalues -- 2.45296 2.47436 2.48584 2.50782 2.52633 Beta virt. eigenvalues -- 2.53090 2.53940 2.56710 2.57344 2.58047 Beta virt. eigenvalues -- 2.60263 2.61706 2.64165 2.64359 2.65450 Beta virt. eigenvalues -- 2.67918 2.68242 2.72324 2.72793 2.73676 Beta virt. eigenvalues -- 2.74769 2.77802 2.78341 2.80381 2.81542 Beta virt. eigenvalues -- 2.86066 2.87806 2.88758 2.90822 2.91339 Beta virt. eigenvalues -- 2.93579 2.95013 2.96518 2.97771 2.99757 Beta virt. eigenvalues -- 3.01481 3.03288 3.03832 3.05277 3.07078 Beta virt. eigenvalues -- 3.09981 3.10783 3.12535 3.14571 3.16078 Beta virt. eigenvalues -- 3.19014 3.21878 3.22767 3.23324 3.24119 Beta virt. eigenvalues -- 3.24490 3.26361 3.28564 3.30278 3.31197 Beta virt. eigenvalues -- 3.32142 3.33486 3.34726 3.35921 3.37879 Beta virt. eigenvalues -- 3.38702 3.39996 3.40817 3.41585 3.43162 Beta virt. eigenvalues -- 3.44290 3.44936 3.45269 3.46070 3.48685 Beta virt. eigenvalues -- 3.48772 3.49984 3.50980 3.51669 3.52873 Beta virt. eigenvalues -- 3.53366 3.55134 3.56290 3.57486 3.58002 Beta virt. eigenvalues -- 3.58833 3.59938 3.61179 3.61747 3.62869 Beta virt. eigenvalues -- 3.64261 3.65084 3.66023 3.66409 3.67805 Beta virt. eigenvalues -- 3.68918 3.70470 3.70840 3.71754 3.73232 Beta virt. eigenvalues -- 3.73873 3.74885 3.75652 3.77978 3.78678 Beta virt. eigenvalues -- 3.79993 3.80125 3.81023 3.81824 3.82868 Beta virt. eigenvalues -- 3.84220 3.85811 3.86979 3.88858 3.90325 Beta virt. eigenvalues -- 3.90911 3.91397 3.93495 3.94971 3.96177 Beta virt. eigenvalues -- 3.97157 3.98911 3.99577 4.00271 4.01091 Beta virt. eigenvalues -- 4.01858 4.03062 4.03307 4.04485 4.05149 Beta virt. eigenvalues -- 4.05601 4.06702 4.07778 4.07856 4.09896 Beta virt. eigenvalues -- 4.11893 4.12445 4.12913 4.16055 4.17647 Beta virt. eigenvalues -- 4.18838 4.19710 4.20441 4.21609 4.22640 Beta virt. eigenvalues -- 4.24860 4.25990 4.26302 4.28292 4.28875 Beta virt. eigenvalues -- 4.29688 4.31364 4.32501 4.32964 4.35748 Beta virt. eigenvalues -- 4.37177 4.37515 4.39976 4.42207 4.42563 Beta virt. eigenvalues -- 4.44119 4.46273 4.46874 4.47929 4.49101 Beta virt. eigenvalues -- 4.51277 4.52396 4.52995 4.54704 4.56988 Beta virt. eigenvalues -- 4.57411 4.58315 4.59205 4.61390 4.61583 Beta virt. eigenvalues -- 4.62336 4.64108 4.65188 4.65852 4.67298 Beta virt. eigenvalues -- 4.68535 4.69729 4.71422 4.73910 4.74422 Beta virt. eigenvalues -- 4.74704 4.76669 4.77283 4.79077 4.81888 Beta virt. eigenvalues -- 4.82715 4.84021 4.85864 4.86312 4.88749 Beta virt. eigenvalues -- 4.89959 4.90728 4.92146 4.93808 4.96223 Beta virt. eigenvalues -- 4.96993 4.98763 4.99356 5.00657 5.01246 Beta virt. eigenvalues -- 5.04971 5.05370 5.06085 5.07047 5.08201 Beta virt. eigenvalues -- 5.09342 5.10455 5.11493 5.15834 5.17037 Beta virt. eigenvalues -- 5.17436 5.18356 5.20408 5.20940 5.22155 Beta virt. eigenvalues -- 5.23412 5.24779 5.25803 5.27895 5.28368 Beta virt. eigenvalues -- 5.29253 5.30637 5.32147 5.36198 5.36991 Beta virt. eigenvalues -- 5.39465 5.40858 5.42036 5.43959 5.44663 Beta virt. eigenvalues -- 5.47225 5.49304 5.50852 5.53665 5.54191 Beta virt. eigenvalues -- 5.56647 5.57754 5.59453 5.64899 5.66801 Beta virt. eigenvalues -- 5.69075 5.73439 5.74406 5.75400 5.78002 Beta virt. eigenvalues -- 5.81347 5.82979 5.83758 5.86161 5.89111 Beta virt. eigenvalues -- 5.91540 5.93392 5.94092 5.96938 5.97476 Beta virt. eigenvalues -- 6.01718 6.02415 6.05331 6.06709 6.09243 Beta virt. eigenvalues -- 6.13131 6.20294 6.24251 6.26201 6.30879 Beta virt. eigenvalues -- 6.34488 6.38755 6.42333 6.46758 6.48261 Beta virt. eigenvalues -- 6.49367 6.53254 6.55211 6.57755 6.58789 Beta virt. eigenvalues -- 6.60618 6.62298 6.63132 6.65706 6.66288 Beta virt. eigenvalues -- 6.68119 6.70930 6.72213 6.75013 6.76228 Beta virt. eigenvalues -- 6.77922 6.80296 6.86988 6.90823 6.93154 Beta virt. eigenvalues -- 6.95035 6.99624 7.02372 7.03194 7.06869 Beta virt. eigenvalues -- 7.08483 7.10673 7.11636 7.11895 7.14816 Beta virt. eigenvalues -- 7.19074 7.21647 7.24617 7.27311 7.36356 Beta virt. eigenvalues -- 7.39920 7.44109 7.49998 7.52807 7.56673 Beta virt. eigenvalues -- 7.67631 7.79844 7.85476 7.93573 7.98666 Beta virt. eigenvalues -- 8.10939 8.33762 8.45184 8.65160 14.31585 Beta virt. eigenvalues -- 14.87225 15.52282 15.64222 17.32018 17.59874 Beta virt. eigenvalues -- 17.84022 18.08367 18.57193 19.53680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.804260 0.370853 0.386855 0.510678 -0.520876 -0.221410 2 H 0.370853 0.441880 -0.015854 -0.022310 -0.030153 0.018152 3 H 0.386855 -0.015854 0.437746 -0.023868 0.024289 -0.133607 4 H 0.510678 -0.022310 -0.023868 0.520445 -0.166747 0.010839 5 C -0.520876 -0.030153 0.024289 -0.166747 8.297024 -0.979053 6 C -0.221410 0.018152 -0.133607 0.010839 -0.979053 7.216842 7 H 0.029708 0.016094 0.001618 0.001943 -0.130631 -0.003034 8 C -0.035086 -0.016442 0.004977 0.012631 -0.292159 -0.244248 9 H -0.009363 -0.006976 -0.002550 -0.000780 0.009384 -0.088413 10 H -0.050288 -0.016419 -0.017475 0.007028 -0.105602 -0.145367 11 C 0.003017 0.002144 0.002594 -0.000183 -0.035239 0.046452 12 H 0.001295 -0.000096 0.000708 -0.000118 0.007981 -0.017730 13 H 0.002990 -0.000154 -0.000013 0.000092 -0.004464 -0.005235 14 H 0.000822 -0.000266 0.000601 0.000067 0.007433 -0.004939 15 C -0.111140 -0.042077 0.024915 -0.051263 -0.727209 -0.102330 16 H 0.005960 -0.002291 0.001694 -0.003811 -0.013500 -0.035072 17 H -0.005475 -0.001387 0.000386 0.002455 -0.069527 -0.032221 18 H -0.028094 -0.002451 0.002562 -0.012253 -0.113352 0.009650 19 O 0.011118 -0.003254 0.008549 0.038132 -0.664933 0.265729 20 O 0.013645 0.001215 -0.005699 -0.003157 -0.135761 0.022597 21 H -0.003645 -0.001121 -0.002207 0.000382 -0.060817 -0.005876 22 O 0.031759 0.005075 0.023326 0.001661 0.017632 -0.248208 23 O -0.002339 0.000745 -0.000743 -0.000645 0.087245 -0.146139 7 8 9 10 11 12 1 C 0.029708 -0.035086 -0.009363 -0.050288 0.003017 0.001295 2 H 0.016094 -0.016442 -0.006976 -0.016419 0.002144 -0.000096 3 H 0.001618 0.004977 -0.002550 -0.017475 0.002594 0.000708 4 H 0.001943 0.012631 -0.000780 0.007028 -0.000183 -0.000118 5 C -0.130631 -0.292159 0.009384 -0.105602 -0.035239 0.007981 6 C -0.003034 -0.244248 -0.088413 -0.145367 0.046452 -0.017730 7 H 0.938039 -0.187967 -0.028139 0.011706 -0.015886 -0.010044 8 C -0.187967 6.443741 0.456519 0.531248 -0.126770 -0.002725 9 H -0.028139 0.456519 0.471038 -0.048316 -0.048623 -0.000340 10 H 0.011706 0.531248 -0.048316 0.716640 -0.089687 -0.008764 11 C -0.015886 -0.126770 -0.048623 -0.089687 6.143574 0.393249 12 H -0.010044 -0.002725 -0.000340 -0.008764 0.393249 0.361716 13 H -0.009532 -0.026709 -0.006876 -0.025053 0.435323 -0.012395 14 H -0.010913 -0.007960 -0.007528 -0.009791 0.401474 0.013580 15 C -0.087910 0.014878 0.016261 0.025317 -0.001776 0.002616 16 H -0.034099 -0.006381 0.000437 -0.001798 -0.000456 0.000231 17 H 0.021215 0.008477 -0.000936 0.011400 -0.001440 0.000268 18 H -0.007304 0.001007 0.000910 -0.000473 0.000535 0.000113 19 O 0.035236 0.009418 -0.003618 0.008859 0.000714 -0.000511 20 O -0.025362 0.003582 0.002301 -0.001463 0.002536 0.000259 21 H 0.003769 0.019557 0.002383 0.001938 0.000489 0.000241 22 O -0.102808 0.074106 -0.003297 0.034557 0.000903 -0.007090 23 O 0.009635 -0.015121 0.004819 -0.012718 0.009311 0.006332 13 14 15 16 17 18 1 C 0.002990 0.000822 -0.111140 0.005960 -0.005475 -0.028094 2 H -0.000154 -0.000266 -0.042077 -0.002291 -0.001387 -0.002451 3 H -0.000013 0.000601 0.024915 0.001694 0.000386 0.002562 4 H 0.000092 0.000067 -0.051263 -0.003811 0.002455 -0.012253 5 C -0.004464 0.007433 -0.727209 -0.013500 -0.069527 -0.113352 6 C -0.005235 -0.004939 -0.102330 -0.035072 -0.032221 0.009650 7 H -0.009532 -0.010913 -0.087910 -0.034099 0.021215 -0.007304 8 C -0.026709 -0.007960 0.014878 -0.006381 0.008477 0.001007 9 H -0.006876 -0.007528 0.016261 0.000437 -0.000936 0.000910 10 H -0.025053 -0.009791 0.025317 -0.001798 0.011400 -0.000473 11 C 0.435323 0.401474 -0.001776 -0.000456 -0.001440 0.000535 12 H -0.012395 0.013580 0.002616 0.000231 0.000268 0.000113 13 H 0.388069 0.003873 -0.002201 -0.000064 -0.000725 -0.000098 14 H 0.003873 0.352791 0.000058 0.000448 -0.000587 0.000105 15 C -0.002201 0.000058 7.029807 0.433413 0.368480 0.531980 16 H -0.000064 0.000448 0.433413 0.397001 -0.024460 0.006464 17 H -0.000725 -0.000587 0.368480 -0.024460 0.409187 -0.013535 18 H -0.000098 0.000105 0.531980 0.006464 -0.013535 0.400443 19 O 0.000238 -0.000140 0.080426 0.001840 0.000169 0.006017 20 O 0.000433 0.000280 0.013278 -0.000484 -0.002646 0.000750 21 H 0.000022 -0.000226 0.022968 -0.001847 -0.000781 0.002519 22 O -0.000444 0.001531 0.013187 0.000928 0.006073 -0.001367 23 O -0.000419 -0.003046 -0.008138 -0.003338 -0.001076 -0.000004 19 20 21 22 23 1 C 0.011118 0.013645 -0.003645 0.031759 -0.002339 2 H -0.003254 0.001215 -0.001121 0.005075 0.000745 3 H 0.008549 -0.005699 -0.002207 0.023326 -0.000743 4 H 0.038132 -0.003157 0.000382 0.001661 -0.000645 5 C -0.664933 -0.135761 -0.060817 0.017632 0.087245 6 C 0.265729 0.022597 -0.005876 -0.248208 -0.146139 7 H 0.035236 -0.025362 0.003769 -0.102808 0.009635 8 C 0.009418 0.003582 0.019557 0.074106 -0.015121 9 H -0.003618 0.002301 0.002383 -0.003297 0.004819 10 H 0.008859 -0.001463 0.001938 0.034557 -0.012718 11 C 0.000714 0.002536 0.000489 0.000903 0.009311 12 H -0.000511 0.000259 0.000241 -0.007090 0.006332 13 H 0.000238 0.000433 0.000022 -0.000444 -0.000419 14 H -0.000140 0.000280 -0.000226 0.001531 -0.003046 15 C 0.080426 0.013278 0.022968 0.013187 -0.008138 16 H 0.001840 -0.000484 -0.001847 0.000928 -0.003338 17 H 0.000169 -0.002646 -0.000781 0.006073 -0.001076 18 H 0.006017 0.000750 0.002519 -0.001367 -0.000004 19 O 8.863841 -0.249470 0.030259 -0.008216 0.025315 20 O -0.249470 8.943997 0.060028 0.039173 -0.208881 21 H 0.030259 0.060028 0.473469 0.021089 0.084801 22 O -0.008216 0.039173 0.021089 8.790905 -0.232101 23 O 0.025315 -0.208881 0.084801 -0.232101 8.870523 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004900 -0.000788 -0.006370 0.003354 -0.050849 0.012179 2 H -0.000788 -0.003388 0.000300 0.000682 -0.005039 -0.000769 3 H -0.006370 0.000300 0.002829 -0.003055 0.013565 -0.001130 4 H 0.003354 0.000682 -0.003055 0.003041 -0.014244 0.002087 5 C -0.050849 -0.005039 0.013565 -0.014244 0.168480 -0.046770 6 C 0.012179 -0.000769 -0.001130 0.002087 -0.046770 -0.007027 7 H -0.000595 -0.000424 0.000557 -0.000155 0.012584 -0.015726 8 C 0.002260 0.000928 -0.000744 0.000806 0.002266 0.004400 9 H 0.003530 0.001750 -0.000646 0.000326 -0.018832 0.015071 10 H 0.002861 0.000426 -0.000275 0.000119 0.002241 0.004199 11 C -0.000182 -0.000133 -0.000171 0.000048 0.001121 -0.006736 12 H 0.000105 0.000033 0.000038 -0.000032 -0.000997 0.004302 13 H -0.000345 -0.000068 -0.000037 0.000020 0.002020 -0.005781 14 H -0.000259 -0.000021 -0.000040 0.000008 0.000789 -0.003285 15 C 0.018581 0.004686 -0.001853 0.003564 -0.014691 0.020281 16 H 0.003811 0.000719 -0.000265 0.000388 -0.021023 0.010656 17 H 0.001160 -0.000206 -0.000232 0.000503 -0.005965 -0.001025 18 H 0.001346 0.000648 -0.000171 -0.000017 -0.004873 0.001137 19 O 0.006181 0.000647 -0.000560 0.002741 0.007003 -0.023383 20 O 0.002680 -0.000170 -0.000835 0.000435 -0.020663 0.020280 21 H 0.001069 0.000211 0.000172 -0.000025 -0.002765 0.006261 22 O 0.002137 -0.000205 -0.001799 0.000914 -0.038796 0.025168 23 O -0.004805 -0.000359 0.000346 -0.000499 0.048358 -0.026978 7 8 9 10 11 12 1 C -0.000595 0.002260 0.003530 0.002861 -0.000182 0.000105 2 H -0.000424 0.000928 0.001750 0.000426 -0.000133 0.000033 3 H 0.000557 -0.000744 -0.000646 -0.000275 -0.000171 0.000038 4 H -0.000155 0.000806 0.000326 0.000119 0.000048 -0.000032 5 C 0.012584 0.002266 -0.018832 0.002241 0.001121 -0.000997 6 C -0.015726 0.004400 0.015071 0.004199 -0.006736 0.004302 7 H 0.012297 -0.003955 -0.001419 0.001149 -0.000506 0.000959 8 C -0.003955 0.001250 -0.009165 -0.002341 0.005108 -0.001451 9 H -0.001419 -0.009165 0.006954 0.002308 0.000152 0.001567 10 H 0.001149 -0.002341 0.002308 -0.006474 -0.001262 -0.000620 11 C -0.000506 0.005108 0.000152 -0.001262 -0.000131 -0.000018 12 H 0.000959 -0.001451 0.001567 -0.000620 -0.000018 0.002038 13 H 0.000114 0.002104 -0.003650 0.000947 0.000446 -0.002467 14 H -0.000770 0.001585 -0.001151 0.000115 0.000365 -0.001473 15 C 0.003150 -0.004076 0.002843 -0.001684 0.000171 0.000082 16 H -0.001126 -0.000658 0.001023 -0.000150 0.000201 -0.000011 17 H -0.000487 -0.000297 0.001251 -0.000271 -0.000067 0.000010 18 H -0.000142 0.000111 0.000037 -0.000057 0.000040 -0.000018 19 O 0.000127 0.000800 0.000121 -0.000271 -0.000691 0.000045 20 O -0.000153 0.000911 0.000653 0.000442 0.000749 -0.000207 21 H -0.001428 -0.003741 -0.000085 -0.000357 0.000553 0.000194 22 O -0.000875 0.003471 -0.003112 -0.002625 0.001800 -0.003706 23 O 0.000574 0.001642 0.000199 0.000212 -0.000105 0.000883 13 14 15 16 17 18 1 C -0.000345 -0.000259 0.018581 0.003811 0.001160 0.001346 2 H -0.000068 -0.000021 0.004686 0.000719 -0.000206 0.000648 3 H -0.000037 -0.000040 -0.001853 -0.000265 -0.000232 -0.000171 4 H 0.000020 0.000008 0.003564 0.000388 0.000503 -0.000017 5 C 0.002020 0.000789 -0.014691 -0.021023 -0.005965 -0.004873 6 C -0.005781 -0.003285 0.020281 0.010656 -0.001025 0.001137 7 H 0.000114 -0.000770 0.003150 -0.001126 -0.000487 -0.000142 8 C 0.002104 0.001585 -0.004076 -0.000658 -0.000297 0.000111 9 H -0.003650 -0.001151 0.002843 0.001023 0.001251 0.000037 10 H 0.000947 0.000115 -0.001684 -0.000150 -0.000271 -0.000057 11 C 0.000446 0.000365 0.000171 0.000201 -0.000067 0.000040 12 H -0.002467 -0.001473 0.000082 -0.000011 0.000010 -0.000018 13 H 0.004136 0.001767 -0.000189 -0.000023 -0.000045 0.000024 14 H 0.001767 0.001375 -0.000314 -0.000173 0.000001 0.000010 15 C -0.000189 -0.000314 -0.035888 -0.001555 0.004744 -0.000388 16 H -0.000023 -0.000173 -0.001555 0.003967 0.000695 0.001316 17 H -0.000045 0.000001 0.004744 0.000695 0.000663 -0.000760 18 H 0.000024 0.000010 -0.000388 0.001316 -0.000760 0.001477 19 O -0.000020 0.000112 -0.007792 0.002932 0.000325 0.002017 20 O 0.000015 -0.000070 0.005238 -0.002284 0.000713 -0.000329 21 H 0.000012 -0.000101 -0.002028 0.000141 -0.000065 -0.000265 22 O 0.002037 0.002106 0.005043 0.000882 0.000167 0.000191 23 O -0.000447 -0.000324 -0.003689 -0.001882 -0.000175 0.000022 19 20 21 22 23 1 C 0.006181 0.002680 0.001069 0.002137 -0.004805 2 H 0.000647 -0.000170 0.000211 -0.000205 -0.000359 3 H -0.000560 -0.000835 0.000172 -0.001799 0.000346 4 H 0.002741 0.000435 -0.000025 0.000914 -0.000499 5 C 0.007003 -0.020663 -0.002765 -0.038796 0.048358 6 C -0.023383 0.020280 0.006261 0.025168 -0.026978 7 H 0.000127 -0.000153 -0.001428 -0.000875 0.000574 8 C 0.000800 0.000911 -0.003741 0.003471 0.001642 9 H 0.000121 0.000653 -0.000085 -0.003112 0.000199 10 H -0.000271 0.000442 -0.000357 -0.002625 0.000212 11 C -0.000691 0.000749 0.000553 0.001800 -0.000105 12 H 0.000045 -0.000207 0.000194 -0.003706 0.000883 13 H -0.000020 0.000015 0.000012 0.002037 -0.000447 14 H 0.000112 -0.000070 -0.000101 0.002106 -0.000324 15 C -0.007792 0.005238 -0.002028 0.005043 -0.003689 16 H 0.002932 -0.002284 0.000141 0.000882 -0.001882 17 H 0.000325 0.000713 -0.000065 0.000167 -0.000175 18 H 0.002017 -0.000329 -0.000265 0.000191 0.000022 19 O 0.271549 -0.075075 -0.007577 -0.029749 0.029942 20 O -0.075075 0.451046 0.030047 0.028007 -0.084502 21 H -0.007577 0.030047 -0.113491 -0.002920 0.020032 22 O -0.029749 0.028007 -0.002920 0.263441 -0.075322 23 O 0.029942 -0.084502 0.020032 -0.075322 0.460095 Mulliken charges and spin densities: 1 2 1 C -1.185244 0.001963 2 H 0.305092 -0.000540 3 H 0.281198 -0.000379 4 H 0.178783 0.001011 5 C 1.599034 0.012920 6 C 0.822622 -0.012591 7 H 0.584665 0.003750 8 C -0.618574 0.001213 9 H 0.291703 -0.000278 10 H 0.184521 -0.001369 11 C -1.122254 0.000750 12 H 0.271227 -0.000743 13 H 0.263342 0.000571 14 H 0.262334 0.000253 15 C -1.443540 -0.005763 16 H 0.279183 -0.002422 17 H 0.326685 0.000636 18 H 0.215877 0.001356 19 O -0.455717 0.179423 20 O -0.471150 0.356927 21 H 0.352604 -0.076158 22 O -0.458373 0.176253 23 O -0.464018 0.363218 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.420170 0.002054 5 C 1.599034 0.012920 6 C 1.407287 -0.008842 8 C -0.142349 -0.000435 11 C -0.325352 0.000830 15 C -0.621795 -0.006193 19 O -0.455717 0.179423 20 O -0.471150 0.356927 22 O -0.458373 0.176253 23 O -0.111414 0.287061 APT charges: 1 1 C -2.434207 2 H 0.677409 3 H 0.498186 4 H 0.689401 5 C 1.480984 6 C -0.256507 7 H 0.790798 8 C -0.803649 9 H 0.642237 10 H 0.572019 11 C -2.560264 12 H 0.479343 13 H 1.029192 14 H 0.563104 15 C -2.412303 16 H 0.524816 17 H 0.585833 18 H 0.845946 19 O -0.192511 20 O -0.576172 21 H 0.621530 22 O -0.164568 23 O -0.600616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.569212 5 C 1.480984 6 C 0.534291 8 C 0.410607 11 C -0.488625 15 C -0.455708 19 O -0.192511 20 O -0.576172 22 O -0.164568 23 O 0.020913 Electronic spatial extent (au): = 1529.5197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7554 Y= -4.0107 Z= 1.0067 Tot= 4.4923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3099 YY= -63.4813 ZZ= -60.8721 XY= -1.4209 XZ= -0.2748 YZ= 1.5935 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7555 YY= -0.9269 ZZ= 1.6823 XY= -1.4209 XZ= -0.2748 YZ= 1.5935 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2346 YYY= 5.6773 ZZZ= -2.0363 XYY= 5.9813 XXY= -4.5237 XXZ= -1.4335 XZZ= 3.1153 YZZ= 3.3266 YYZ= 1.7352 XYZ= -0.5239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1030.4920 YYYY= -664.5415 ZZZZ= -281.7794 XXXY= -10.4035 XXXZ= 5.5522 YYYX= 14.4593 YYYZ= 4.8633 ZZZX= 2.1806 ZZZY= 2.3710 XXYY= -277.3196 XXZZ= -219.7550 YYZZ= -157.6715 XXYZ= -1.1884 YYXZ= 0.1757 ZZXY= 1.0768 N-N= 6.214321995189D+02 E-N=-2.500057996094D+03 KE= 5.336688245647D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.877 -6.663 116.202 7.907 5.027 100.091 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42750 -0.50937 -0.47616 2 H(1) -0.00030 -1.35215 -0.48248 -0.45103 3 H(1) -0.00002 -0.08911 -0.03179 -0.02972 4 H(1) 0.00009 0.41407 0.14775 0.13812 5 C(13) 0.00217 2.44340 0.87187 0.81503 6 C(13) -0.00123 -1.38305 -0.49350 -0.46133 7 H(1) -0.00008 -0.35469 -0.12656 -0.11831 8 C(13) 0.00001 0.01051 0.00375 0.00350 9 H(1) 0.00012 0.55596 0.19838 0.18545 10 H(1) -0.00007 -0.32835 -0.11716 -0.10953 11 C(13) 0.00043 0.48242 0.17214 0.16092 12 H(1) 0.00002 0.09971 0.03558 0.03326 13 H(1) -0.00002 -0.08312 -0.02966 -0.02773 14 H(1) 0.00005 0.23101 0.08243 0.07706 15 C(13) -0.00204 -2.28971 -0.81703 -0.76377 16 H(1) 0.00008 0.36215 0.12922 0.12080 17 H(1) 0.00012 0.54889 0.19586 0.18309 18 H(1) 0.00047 2.10943 0.75270 0.70363 19 O(17) 0.02634 -15.96927 -5.69823 -5.32677 20 O(17) -0.00975 5.91208 2.10958 1.97206 21 H(1) -0.02596 -116.03996 -41.40594 -38.70676 22 O(17) 0.02664 -16.15079 -5.76300 -5.38732 23 O(17) -0.00631 3.82656 1.36541 1.27640 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001763 0.004646 -0.002883 2 Atom -0.001316 0.003174 -0.001858 3 Atom -0.002105 0.001839 0.000267 4 Atom -0.002646 0.004176 -0.001530 5 Atom 0.002686 0.005916 -0.008602 6 Atom -0.000207 0.003547 -0.003340 7 Atom -0.001077 -0.001232 0.002308 8 Atom -0.000456 0.004605 -0.004149 9 Atom -0.000216 0.001776 -0.001561 10 Atom 0.000020 0.002815 -0.002835 11 Atom 0.002558 -0.001079 -0.001479 12 Atom 0.005654 -0.002374 -0.003280 13 Atom 0.001394 -0.000276 -0.001118 14 Atom 0.001482 -0.000907 -0.000575 15 Atom -0.004635 0.003005 0.001630 16 Atom -0.004018 0.002207 0.001811 17 Atom -0.001492 0.002581 -0.001088 18 Atom -0.002369 0.004446 -0.002077 19 Atom 0.250019 -0.130946 -0.119073 20 Atom 0.408473 -0.279377 -0.129097 21 Atom 0.107910 -0.041816 -0.066093 22 Atom 0.874707 -0.448694 -0.426013 23 Atom 1.494460 -0.695414 -0.799046 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000908 0.000256 0.003813 2 Atom 0.000916 0.000444 0.001264 3 Atom 0.000401 0.001196 0.005203 4 Atom -0.000999 -0.000028 0.003628 5 Atom -0.002488 -0.003831 -0.002216 6 Atom 0.005181 -0.002160 -0.005483 7 Atom 0.002696 -0.003425 -0.008369 8 Atom 0.004976 -0.000783 -0.000986 9 Atom 0.002043 -0.000444 -0.001129 10 Atom 0.003647 0.001030 0.001435 11 Atom 0.003058 -0.001944 -0.000985 12 Atom 0.002207 -0.000940 -0.000102 13 Atom 0.001488 -0.000346 -0.000210 14 Atom 0.001668 -0.001923 -0.000996 15 Atom 0.001176 -0.002530 -0.004322 16 Atom 0.001166 -0.000819 -0.006080 17 Atom 0.001201 -0.000328 -0.001988 18 Atom -0.001784 0.000850 -0.003010 19 Atom -0.483860 0.521590 -0.388468 20 Atom -0.807461 0.908047 -0.608108 21 Atom -0.092536 0.067738 -0.021889 22 Atom -0.241728 -0.306338 0.021715 23 Atom -0.564082 -0.259441 0.061910 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.601 -0.215 -0.201 0.0431 -0.3887 0.9204 1 C(13) Bbb -0.0019 -0.250 -0.089 -0.084 0.9925 -0.0891 -0.0841 Bcc 0.0063 0.852 0.304 0.284 0.1147 0.9170 0.3819 Baa -0.0022 -1.187 -0.423 -0.396 -0.2876 -0.1718 0.9422 2 H(1) Bbb -0.0014 -0.772 -0.276 -0.258 0.9376 -0.2515 0.2403 Bcc 0.0037 1.959 0.699 0.653 0.1957 0.9525 0.2334 Baa -0.0044 -2.348 -0.838 -0.783 -0.2832 -0.6035 0.7454 3 H(1) Bbb -0.0021 -1.095 -0.391 -0.365 0.9507 -0.2789 0.1353 Bcc 0.0065 3.443 1.229 1.148 0.1262 0.7470 0.6527 Baa -0.0035 -1.873 -0.668 -0.625 -0.4675 -0.4263 0.7744 4 H(1) Bbb -0.0025 -1.347 -0.481 -0.449 0.8778 -0.1202 0.4637 Bcc 0.0060 3.220 1.149 1.074 -0.1046 0.8966 0.4304 Baa -0.0103 -1.380 -0.493 -0.460 0.3096 0.1754 0.9346 5 C(13) Bbb 0.0030 0.405 0.145 0.135 0.8260 0.4373 -0.3557 Bcc 0.0073 0.975 0.348 0.325 -0.4710 0.8821 -0.0095 Baa -0.0065 -0.868 -0.310 -0.290 -0.1565 0.5353 0.8300 6 C(13) Bbb -0.0033 -0.436 -0.156 -0.146 0.8571 -0.3439 0.3834 Bcc 0.0097 1.305 0.465 0.435 0.4907 0.7715 -0.4050 Baa -0.0080 -4.277 -1.526 -1.427 0.0107 0.7751 0.6318 7 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.9378 -0.2270 0.2626 Bcc 0.0107 5.712 2.038 1.905 -0.3470 -0.5897 0.7293 Baa -0.0043 -0.578 -0.206 -0.193 0.2115 -0.0100 0.9773 8 C(13) Bbb -0.0035 -0.467 -0.167 -0.156 0.8268 -0.5314 -0.1843 Bcc 0.0078 1.045 0.373 0.349 0.5212 0.8470 -0.1041 Baa -0.0020 -1.042 -0.372 -0.347 -0.2492 0.4032 0.8805 9 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 0.8260 -0.3862 0.4106 Bcc 0.0033 1.784 0.637 0.595 0.5057 0.8296 -0.2368 Baa -0.0032 -1.709 -0.610 -0.570 -0.1548 -0.1394 0.9781 10 H(1) Bbb -0.0025 -1.327 -0.473 -0.442 0.8169 -0.5748 0.0474 Bcc 0.0057 3.035 1.083 1.012 0.5556 0.8063 0.2029 Baa -0.0028 -0.380 -0.136 -0.127 -0.5282 0.8357 -0.1504 11 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 0.1952 0.2919 0.9363 Bcc 0.0050 0.674 0.241 0.225 0.8264 0.4652 -0.3173 Baa -0.0034 -1.819 -0.649 -0.607 0.1587 -0.2444 0.9566 12 H(1) Bbb -0.0029 -1.549 -0.553 -0.517 -0.2117 0.9379 0.2748 Bcc 0.0063 3.368 1.202 1.123 0.9644 0.2461 -0.0971 Baa -0.0012 -0.623 -0.222 -0.208 -0.0483 0.3045 0.9513 13 H(1) Bbb -0.0011 -0.611 -0.218 -0.204 -0.5133 0.8095 -0.2852 Bcc 0.0023 1.234 0.440 0.412 0.8569 0.5021 -0.1171 Baa -0.0018 -0.941 -0.336 -0.314 -0.3867 0.9118 0.1380 14 H(1) Bbb -0.0017 -0.922 -0.329 -0.307 0.4843 0.0735 0.8718 Bcc 0.0035 1.863 0.665 0.621 0.7848 0.4039 -0.4700 Baa -0.0055 -0.744 -0.266 -0.248 0.9310 0.0545 0.3610 15 C(13) Bbb -0.0017 -0.227 -0.081 -0.076 -0.2978 0.6855 0.6645 Bcc 0.0072 0.972 0.347 0.324 0.2113 0.7261 -0.6544 Baa -0.0044 -2.323 -0.829 -0.775 0.7794 -0.4948 -0.3843 16 H(1) Bbb -0.0039 -2.081 -0.742 -0.694 0.6160 0.4936 0.6139 Bcc 0.0083 4.404 1.571 1.469 0.1140 0.7153 -0.6895 Baa -0.0021 -1.103 -0.394 -0.368 -0.5126 0.4461 0.7336 17 H(1) Bbb -0.0017 -0.893 -0.319 -0.298 0.8274 0.0286 0.5608 Bcc 0.0037 1.996 0.712 0.666 0.2292 0.8945 -0.3838 Baa -0.0033 -1.758 -0.627 -0.586 -0.2775 0.2920 0.9153 18 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.9335 0.3072 0.1850 Bcc 0.0061 3.245 1.158 1.082 -0.2271 0.9057 -0.3578 Baa -0.5173 37.431 13.356 12.486 -0.1727 0.5824 0.7943 19 O(17) Bbb -0.4508 32.619 11.639 10.881 0.6891 0.6477 -0.3250 Bcc 0.9681 -70.050 -24.996 -23.366 0.7038 -0.4912 0.5132 Baa -0.8175 59.157 21.109 19.733 0.1585 0.8343 0.5280 20 O(17) Bbb -0.8061 58.327 20.812 19.456 0.6891 0.2895 -0.6643 Bcc 1.6236 -117.483 -41.921 -39.188 0.7071 -0.4691 0.5291 Baa -0.0955 -50.962 -18.184 -16.999 -0.4760 -0.5362 0.6971 21 H(1) Bbb -0.0774 -41.307 -14.739 -13.778 0.1294 0.7413 0.6586 Bcc 0.1729 92.269 32.924 30.777 0.8699 -0.4037 0.2835 Baa -0.5231 37.852 13.507 12.626 0.2677 0.6667 0.6956 22 O(17) Bbb -0.4606 33.327 11.892 11.117 -0.0259 0.7267 -0.6865 Bcc 0.9837 -71.179 -25.398 -23.743 0.9631 -0.1658 -0.2119 Baa -0.8324 60.231 21.492 20.091 0.2525 0.9443 0.2110 23 O(17) Bbb -0.8278 59.897 21.373 19.979 0.0524 -0.2311 0.9715 Bcc 1.6601 -120.127 -42.864 -40.070 0.9662 -0.2342 -0.1078 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311267 0.000517470 0.001335914 2 1 0.001797306 0.003150470 0.000007162 3 1 0.000807550 -0.001205416 0.003393563 4 1 -0.003414940 0.001378281 0.001129142 5 6 0.003970520 0.004266831 -0.001169541 6 6 -0.000942362 0.004762572 -0.004566590 7 1 0.000483804 -0.001510985 -0.002349716 8 6 0.000940192 0.000329900 0.000663899 9 1 0.000120460 0.003385693 -0.001764665 10 1 0.000576531 0.001057134 0.003403870 11 6 0.000795909 -0.000396271 -0.000019997 12 1 0.001015847 -0.003318966 0.001683160 13 1 0.003579144 0.002258111 0.000668312 14 1 0.000542658 -0.000917519 -0.003971452 15 6 -0.000669895 0.000146341 -0.000881203 16 1 -0.000817956 -0.001850631 -0.003117051 17 1 0.001882550 0.002918083 -0.001538672 18 1 -0.003475597 0.001852502 0.000032353 19 8 -0.006263339 0.008152803 0.014050816 20 8 -0.007005600 -0.012081439 -0.013999924 21 1 -0.001080698 -0.001910178 -0.000524389 22 8 0.006020841 0.007470662 0.013304661 23 8 0.001448342 -0.018455445 -0.005769654 ------------------------------------------------------------------- Cartesian Forces: Max 0.018455445 RMS 0.004816750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019841149 RMS 0.003649626 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16149 0.00155 0.00200 0.00220 0.00291 Eigenvalues --- 0.00356 0.00573 0.02247 0.03253 0.03367 Eigenvalues --- 0.03597 0.03793 0.03886 0.04369 0.04434 Eigenvalues --- 0.04466 0.04512 0.04536 0.04554 0.05062 Eigenvalues --- 0.06482 0.06868 0.07326 0.07923 0.08992 Eigenvalues --- 0.10486 0.10716 0.12076 0.12130 0.12392 Eigenvalues --- 0.13397 0.13842 0.13961 0.14533 0.14795 Eigenvalues --- 0.15652 0.16389 0.17246 0.19682 0.20557 Eigenvalues --- 0.21065 0.21606 0.23324 0.23914 0.25541 Eigenvalues --- 0.27520 0.27911 0.28740 0.30051 0.31597 Eigenvalues --- 0.32288 0.32715 0.33002 0.33024 0.33156 Eigenvalues --- 0.33261 0.33380 0.33446 0.33484 0.33716 Eigenvalues --- 0.33843 0.33966 0.39517 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65189 -0.64587 -0.24984 0.24383 -0.08319 R10 D55 D52 A38 A37 1 0.07012 -0.06478 -0.05718 -0.05463 -0.03352 RFO step: Lambda0=5.522576069D-07 Lambda=-4.73941451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02338612 RMS(Int)= 0.00011374 Iteration 2 RMS(Cart)= 0.00010929 RMS(Int)= 0.00002784 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06800 -0.00357 0.00000 -0.01098 -0.01098 2.05702 R2 2.06768 -0.00360 0.00000 -0.01012 -0.01012 2.05756 R3 2.06864 -0.00381 0.00000 -0.01093 -0.01093 2.05772 R4 2.88829 -0.00703 0.00000 -0.01959 -0.01959 2.86869 R5 2.92926 -0.00867 0.00000 -0.02015 -0.02018 2.90908 R6 2.88465 -0.00695 0.00000 -0.01864 -0.01864 2.86602 R7 2.80414 -0.01083 0.00000 -0.03987 -0.03988 2.76425 R8 2.06746 -0.00277 0.00000 -0.00691 -0.00691 2.06055 R9 2.88739 -0.00762 0.00000 -0.02200 -0.02200 2.86539 R10 2.77240 -0.01044 0.00000 -0.03647 -0.03648 2.73593 R11 2.07567 -0.00378 0.00000 -0.01147 -0.01147 2.06420 R12 2.07216 -0.00358 0.00000 -0.01040 -0.01040 2.06176 R13 2.89762 -0.00655 0.00000 -0.02061 -0.02061 2.87700 R14 2.06886 -0.00381 0.00000 -0.01066 -0.01066 2.05820 R15 2.07055 -0.00427 0.00000 -0.01257 -0.01257 2.05798 R16 2.07287 -0.00407 0.00000 -0.01175 -0.01175 2.06111 R17 2.06788 -0.00364 0.00000 -0.01046 -0.01046 2.05742 R18 2.07203 -0.00371 0.00000 -0.01119 -0.01119 2.06085 R19 2.06928 -0.00389 0.00000 -0.01117 -0.01117 2.05811 R20 2.60988 -0.01984 0.00000 -0.05459 -0.05458 2.55530 R21 2.27858 -0.00698 0.00000 -0.02944 -0.02941 2.24917 R22 2.25391 -0.00738 0.00000 -0.02806 -0.02803 2.22589 R23 2.61271 -0.01934 0.00000 -0.05238 -0.05238 2.56033 A1 1.90270 0.00063 0.00000 0.00153 0.00153 1.90423 A2 1.88732 0.00060 0.00000 0.00246 0.00246 1.88978 A3 1.92835 -0.00063 0.00000 -0.00156 -0.00156 1.92679 A4 1.89149 0.00077 0.00000 0.00329 0.00329 1.89477 A5 1.94133 -0.00085 0.00000 -0.00378 -0.00379 1.93755 A6 1.91146 -0.00045 0.00000 -0.00166 -0.00166 1.90980 A7 1.98531 -0.00085 0.00000 -0.00594 -0.00597 1.97933 A8 1.96425 0.00035 0.00000 -0.00320 -0.00332 1.96093 A9 1.77040 0.00046 0.00000 0.00949 0.00950 1.77990 A10 1.95556 -0.00004 0.00000 -0.00598 -0.00600 1.94957 A11 1.86925 0.00006 0.00000 -0.00231 -0.00232 1.86693 A12 1.90588 0.00009 0.00000 0.01057 0.01059 1.91647 A13 1.91786 0.00066 0.00000 -0.00334 -0.00337 1.91449 A14 2.02676 -0.00230 0.00000 -0.00817 -0.00815 2.01861 A15 1.86398 0.00015 0.00000 -0.00216 -0.00220 1.86177 A16 1.91905 0.00070 0.00000 -0.00144 -0.00154 1.91752 A17 1.84953 0.00004 0.00000 0.00570 0.00570 1.85523 A18 1.87718 0.00092 0.00000 0.01111 0.01114 1.88832 A19 1.88885 0.00018 0.00000 -0.00095 -0.00094 1.88791 A20 1.90333 0.00024 0.00000 -0.00092 -0.00092 1.90241 A21 1.96949 -0.00165 0.00000 -0.00666 -0.00666 1.96283 A22 1.86069 -0.00016 0.00000 0.00105 0.00104 1.86173 A23 1.91794 0.00075 0.00000 0.00458 0.00457 1.92251 A24 1.92009 0.00071 0.00000 0.00324 0.00323 1.92332 A25 1.93907 -0.00066 0.00000 -0.00418 -0.00419 1.93487 A26 1.92949 -0.00012 0.00000 0.00406 0.00406 1.93355 A27 1.94186 -0.00064 0.00000 -0.00406 -0.00407 1.93779 A28 1.88502 0.00047 0.00000 0.00145 0.00146 1.88648 A29 1.88395 0.00053 0.00000 0.00032 0.00030 1.88425 A30 1.88226 0.00049 0.00000 0.00268 0.00268 1.88495 A31 1.93021 -0.00074 0.00000 -0.00287 -0.00288 1.92733 A32 1.93057 -0.00090 0.00000 -0.00642 -0.00643 1.92414 A33 1.92441 -0.00050 0.00000 0.00039 0.00039 1.92480 A34 1.89637 0.00069 0.00000 0.00117 0.00114 1.89752 A35 1.89324 0.00078 0.00000 0.00480 0.00480 1.89804 A36 1.88798 0.00075 0.00000 0.00330 0.00330 1.89127 A37 1.96594 -0.00316 0.00000 -0.00217 -0.00221 1.96373 A38 1.79822 0.00063 0.00000 0.00816 0.00820 1.80641 A39 2.81666 0.00011 0.00000 -0.01382 -0.01381 2.80285 A40 1.92314 -0.00277 0.00000 0.00117 0.00115 1.92429 A41 1.75801 -0.00016 0.00000 0.00792 0.00792 1.76593 D1 -1.23246 0.00023 0.00000 0.00358 0.00354 -1.22892 D2 1.01558 -0.00026 0.00000 -0.01298 -0.01297 1.00260 D3 3.05005 0.00026 0.00000 0.00332 0.00335 3.05340 D4 0.88322 0.00002 0.00000 0.00191 0.00188 0.88510 D5 3.13125 -0.00047 0.00000 -0.01464 -0.01463 3.11662 D6 -1.11746 0.00005 0.00000 0.00166 0.00169 -1.11577 D7 2.97358 0.00016 0.00000 0.00254 0.00251 2.97609 D8 -1.06157 -0.00033 0.00000 -0.01401 -0.01401 -1.07557 D9 0.97291 0.00019 0.00000 0.00229 0.00232 0.97522 D10 2.91919 -0.00025 0.00000 -0.01883 -0.01880 2.90039 D11 0.72773 0.00005 0.00000 -0.00748 -0.00747 0.72026 D12 -1.36546 0.00021 0.00000 -0.01494 -0.01496 -1.38042 D13 0.66675 0.00003 0.00000 -0.00377 -0.00375 0.66299 D14 -1.52471 0.00034 0.00000 0.00758 0.00757 -1.51714 D15 2.66528 0.00049 0.00000 0.00011 0.00008 2.66537 D16 -1.42278 -0.00009 0.00000 -0.01175 -0.01174 -1.43452 D17 2.66895 0.00021 0.00000 -0.00041 -0.00042 2.66853 D18 0.57575 0.00037 0.00000 -0.00787 -0.00791 0.56785 D19 2.97870 0.00068 0.00000 0.01019 0.01018 2.98888 D20 -1.20269 0.00046 0.00000 0.00555 0.00555 -1.19714 D21 0.88484 0.00051 0.00000 0.00580 0.00580 0.89064 D22 -1.04107 -0.00023 0.00000 -0.00608 -0.00606 -1.04713 D23 1.06072 -0.00044 0.00000 -0.01072 -0.01069 1.05003 D24 -3.13493 -0.00040 0.00000 -0.01047 -0.01044 3.13781 D25 1.02688 -0.00012 0.00000 -0.00576 -0.00580 1.02109 D26 3.12867 -0.00033 0.00000 -0.01041 -0.01043 3.11825 D27 -1.06698 -0.00029 0.00000 -0.01015 -0.01018 -1.07715 D28 3.04221 0.00028 0.00000 0.00461 0.00457 3.04678 D29 0.95687 0.00100 0.00000 0.00777 0.00778 0.96465 D30 -1.16424 0.00095 0.00000 0.01028 0.01032 -1.15392 D31 0.86453 0.00009 0.00000 -0.00512 -0.00509 0.85945 D32 -1.15307 0.00006 0.00000 -0.00536 -0.00532 -1.15839 D33 2.99082 0.00009 0.00000 -0.00432 -0.00428 2.98653 D34 -1.32632 0.00042 0.00000 0.00720 0.00719 -1.31913 D35 2.93926 0.00039 0.00000 0.00696 0.00696 2.94622 D36 0.79996 0.00042 0.00000 0.00800 0.00800 0.80796 D37 2.95058 -0.00050 0.00000 -0.00488 -0.00493 2.94565 D38 0.93297 -0.00054 0.00000 -0.00512 -0.00516 0.92782 D39 -1.20633 -0.00050 0.00000 -0.00408 -0.00412 -1.21045 D40 -1.70318 -0.00115 0.00000 0.00538 0.00542 -1.69777 D41 0.34105 -0.00030 0.00000 0.00329 0.00326 0.34432 D42 2.39303 0.00098 0.00000 0.00993 0.00996 2.40299 D43 1.02769 -0.00010 0.00000 -0.00545 -0.00544 1.02224 D44 3.12032 -0.00001 0.00000 -0.00368 -0.00368 3.11664 D45 -1.07186 0.00011 0.00000 -0.00028 -0.00029 -1.07215 D46 3.13747 -0.00045 0.00000 -0.00791 -0.00792 3.12956 D47 -1.05308 -0.00037 0.00000 -0.00615 -0.00615 -1.05923 D48 1.03792 -0.00025 0.00000 -0.00275 -0.00276 1.03516 D49 -1.10220 0.00022 0.00000 -0.00199 -0.00198 -1.10418 D50 0.99043 0.00031 0.00000 -0.00022 -0.00022 0.99021 D51 3.08143 0.00043 0.00000 0.00318 0.00318 3.08461 D52 -1.33408 -0.00026 0.00000 -0.00564 -0.00552 -1.33960 D53 0.36622 0.00018 0.00000 -0.01808 -0.01806 0.34816 D54 -0.05368 0.00048 0.00000 0.02095 0.02093 -0.03275 D55 1.00703 0.00068 0.00000 -0.00011 -0.00020 1.00683 Item Value Threshold Converged? Maximum Force 0.019841 0.000450 NO RMS Force 0.003650 0.000300 NO Maximum Displacement 0.066645 0.001800 NO RMS Displacement 0.023382 0.001200 NO Predicted change in Energy=-2.413627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813518 -1.624410 -1.240115 2 1 0 0.193468 -2.503448 -1.073616 3 1 0 0.454107 -1.096654 -2.122051 4 1 0 1.833655 -1.956442 -1.426588 5 6 0 0.791400 -0.722412 -0.019304 6 6 0 -0.559162 -0.015130 0.194112 7 1 0 -0.595451 0.412880 1.196337 8 6 0 -1.791065 -0.865408 -0.047963 9 1 0 -1.668920 -1.804686 0.496116 10 1 0 -1.843184 -1.121777 -1.107170 11 6 0 -3.073024 -0.169539 0.388137 12 1 0 -3.200155 0.775077 -0.138922 13 1 0 -3.941323 -0.792782 0.179266 14 1 0 -3.059215 0.041559 1.458119 15 6 0 1.254005 -1.438236 1.235193 16 1 0 1.373716 -0.730833 2.054097 17 1 0 0.524675 -2.193843 1.529205 18 1 0 2.207912 -1.932889 1.057617 19 8 0 1.760468 0.309839 -0.386847 20 8 0 1.823482 1.308300 0.522856 21 1 0 0.846184 1.949830 0.299427 22 8 0 -0.592993 1.101998 -0.726203 23 8 0 -0.225036 2.242188 -0.093554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088528 0.000000 3 H 1.088813 1.773758 0.000000 4 H 1.088897 1.764658 1.768066 0.000000 5 C 1.518048 2.154341 2.162260 2.142329 0.000000 6 C 2.555591 2.892286 2.749732 3.481513 1.539419 7 H 3.474485 3.778895 3.793675 4.288820 2.165647 8 C 2.963302 2.770110 3.065308 4.028592 2.586579 9 H 3.034715 2.533933 3.444322 3.998481 2.736814 10 H 2.707097 2.461319 2.511605 3.783892 2.878189 11 C 4.457921 4.272449 4.427329 5.528268 3.924977 12 H 4.804137 4.810307 4.559584 5.870138 4.264890 13 H 5.031378 4.646783 4.970735 6.106001 4.737409 14 H 5.005395 4.844243 5.143596 6.021106 4.194480 15 C 2.521079 2.754998 3.468083 2.773014 1.516631 16 H 3.458922 3.783879 4.291820 3.718713 2.153638 17 H 2.841975 2.642012 3.813197 3.241373 2.152703 18 H 2.705378 2.987587 3.726313 2.512349 2.152097 19 O 2.316484 3.292677 2.587612 2.494482 1.462780 20 O 3.567756 4.442419 3.828123 3.802495 2.341564 21 H 3.891844 4.705632 3.911310 4.383285 2.691741 22 O 3.110575 3.706543 2.806935 3.966511 2.396815 23 O 4.164586 4.863819 3.965338 4.862477 3.134886 6 7 8 9 10 6 C 0.000000 7 H 1.090396 0.000000 8 C 1.516298 2.147509 0.000000 9 H 2.127271 2.561298 1.092330 0.000000 10 H 2.136987 3.036141 1.091036 1.751358 0.000000 11 C 2.526062 2.670350 1.522444 2.157978 2.157593 12 H 2.776721 2.949336 2.164486 3.066452 2.525258 13 H 3.470444 3.699043 2.163451 2.507620 2.483011 14 H 2.801998 2.505303 2.167736 2.503396 3.068027 15 C 2.529161 2.616989 3.353665 3.037106 3.896073 16 H 2.776291 2.433404 3.801658 3.583030 4.527128 17 H 2.775602 2.856658 3.100782 2.455723 3.702236 18 H 3.475650 3.657967 4.284115 3.919381 4.664287 19 O 2.413256 2.840325 3.756253 4.124505 3.943944 20 O 2.745274 2.665819 4.256265 4.678490 4.691130 21 H 2.418090 2.290191 3.873155 4.523365 4.318100 22 O 1.447791 2.042315 2.401265 3.331741 2.579397 23 O 2.299973 2.268787 3.480184 4.337016 3.868085 11 12 13 14 15 11 C 0.000000 12 H 1.089152 0.000000 13 H 1.089037 1.763166 0.000000 14 H 1.090695 1.763081 1.763436 0.000000 15 C 4.588058 5.160086 5.340696 4.565452 0.000000 16 H 4.781629 5.291256 5.636353 4.539015 1.088740 17 H 4.282906 5.046929 4.871391 4.224493 1.090554 18 H 5.607664 6.165385 6.315413 5.639280 1.089107 19 O 4.918644 4.988557 5.834954 5.167710 2.437885 20 O 5.116437 5.095018 6.145371 5.130310 2.893991 21 H 4.456433 4.236161 5.518749 4.498468 3.538498 22 O 3.001519 2.692410 3.952390 3.460932 3.702872 23 O 3.762910 3.317500 4.805858 3.909352 4.183139 16 17 18 19 20 16 H 0.000000 17 H 1.771096 0.000000 18 H 1.770253 1.767421 0.000000 19 O 2.681564 3.386276 2.704905 0.000000 20 O 2.589411 3.868416 3.307425 1.352204 0.000000 21 H 3.247017 4.334253 4.183858 1.999115 1.190207 22 O 3.867465 4.147122 4.498625 2.506284 2.728014 23 O 4.000909 4.782655 4.967464 2.786077 2.334210 21 22 23 21 H 0.000000 22 O 1.960093 0.000000 23 O 1.177888 1.354869 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805336 -1.625462 -1.240758 2 1 0 0.179180 -2.500429 -1.075671 3 1 0 0.450358 -1.094462 -2.122542 4 1 0 1.823377 -1.964232 -1.426570 5 6 0 0.788166 -0.724470 -0.019126 6 6 0 -0.557772 -0.008242 0.193667 7 1 0 -0.592118 0.419074 1.196256 8 6 0 -1.795180 -0.849920 -0.050377 9 1 0 -1.679930 -1.790510 0.492939 10 1 0 -1.848021 -1.104946 -1.109872 11 6 0 -3.072808 -0.145778 0.385153 12 1 0 -3.193025 0.800168 -0.141143 13 1 0 -3.945113 -0.762922 0.174873 14 1 0 -3.058593 0.064228 1.455345 15 6 0 1.244704 -1.444579 1.235141 16 1 0 1.368425 -0.738766 2.054821 17 1 0 0.509985 -2.195495 1.527752 18 1 0 2.195404 -1.945527 1.058011 19 8 0 1.764565 0.301526 -0.384780 20 8 0 1.833477 1.298691 0.525916 21 1 0 0.860767 1.947043 0.302157 22 8 0 -0.583144 1.109944 -0.725635 23 8 0 -0.208069 2.247024 -0.091570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6551346 1.1823488 0.8672452 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.3695669721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.3535457284 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000632 0.000291 0.003431 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -537.154692481 A.U. after 19 cycles NFock= 19 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032840 -0.000167276 -0.000039389 2 1 0.000000117 -0.000002458 0.000002212 3 1 -0.000023877 -0.000002089 0.000005784 4 1 0.000016824 0.000018543 -0.000006287 5 6 0.000075238 -0.000309486 0.000006408 6 6 -0.000168016 -0.000216497 0.000097741 7 1 -0.000017611 -0.000115572 0.000047804 8 6 -0.000056950 -0.000151342 -0.000026191 9 1 0.000035244 0.000012766 0.000025678 10 1 -0.000024786 0.000019117 0.000003051 11 6 -0.000087925 0.000006622 0.000012437 12 1 0.000018062 0.000025588 0.000020380 13 1 -0.000024866 0.000003203 -0.000028564 14 1 0.000003762 0.000003066 0.000011667 15 6 -0.000006868 -0.000063224 0.000123689 16 1 0.000002918 0.000010782 -0.000002263 17 1 -0.000034178 0.000034047 0.000010465 18 1 -0.000009302 -0.000037491 -0.000015938 19 8 0.000101053 -0.000794593 -0.001080333 20 8 0.000449398 0.001187781 0.000862159 21 1 -0.000174260 0.000016019 0.000452734 22 8 -0.000429582 -0.000890635 -0.000786617 23 8 0.000388446 0.001413132 0.000303373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413132 RMS 0.000351709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622858 RMS 0.000224935 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.16149 0.00122 0.00198 0.00215 0.00291 Eigenvalues --- 0.00356 0.00556 0.02246 0.03251 0.03363 Eigenvalues --- 0.03597 0.03787 0.03850 0.04369 0.04431 Eigenvalues --- 0.04466 0.04512 0.04536 0.04553 0.05054 Eigenvalues --- 0.06482 0.06866 0.07325 0.07928 0.08997 Eigenvalues --- 0.10485 0.10716 0.12076 0.12130 0.12390 Eigenvalues --- 0.13397 0.13841 0.13961 0.14533 0.14798 Eigenvalues --- 0.15654 0.16393 0.17250 0.19688 0.20557 Eigenvalues --- 0.21108 0.21611 0.23324 0.23956 0.25540 Eigenvalues --- 0.27568 0.28005 0.28874 0.30056 0.31590 Eigenvalues --- 0.32289 0.32715 0.33002 0.33025 0.33152 Eigenvalues --- 0.33259 0.33380 0.33466 0.33494 0.33712 Eigenvalues --- 0.33853 0.33959 0.41532 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65184 -0.64581 -0.24998 0.24433 -0.08298 R10 D55 D52 A38 A37 1 0.07013 -0.06456 -0.05728 -0.05403 -0.03318 RFO step: Lambda0=9.044070493D-10 Lambda=-3.67127429D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00875184 RMS(Int)= 0.00010406 Iteration 2 RMS(Cart)= 0.00010352 RMS(Int)= 0.00004704 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00000 0.00000 -0.00006 -0.00006 2.05695 R2 2.05756 0.00000 0.00000 -0.00001 -0.00001 2.05755 R3 2.05772 0.00001 0.00000 -0.00005 -0.00005 2.05767 R4 2.86869 0.00012 0.00000 0.00032 0.00032 2.86901 R5 2.90908 0.00025 0.00000 0.00172 0.00176 2.91084 R6 2.86602 0.00011 0.00000 0.00028 0.00028 2.86629 R7 2.76425 0.00054 0.00000 0.00040 0.00041 2.76466 R8 2.06055 0.00000 0.00000 0.00016 0.00016 2.06071 R9 2.86539 0.00016 0.00000 0.00060 0.00060 2.86599 R10 2.73593 0.00046 0.00000 0.00065 0.00068 2.73661 R11 2.06420 0.00001 0.00000 -0.00009 -0.00009 2.06411 R12 2.06176 -0.00001 0.00000 -0.00011 -0.00011 2.06165 R13 2.87700 0.00010 0.00000 0.00027 0.00027 2.87728 R14 2.05820 0.00001 0.00000 0.00002 0.00002 2.05822 R15 2.05798 0.00002 0.00000 -0.00003 -0.00003 2.05795 R16 2.06111 0.00001 0.00000 -0.00002 -0.00002 2.06110 R17 2.05742 0.00001 0.00000 -0.00010 -0.00010 2.05732 R18 2.06085 0.00000 0.00000 0.00004 0.00004 2.06088 R19 2.05811 0.00001 0.00000 -0.00006 -0.00006 2.05805 R20 2.55530 0.00162 0.00000 0.00480 0.00480 2.56009 R21 2.24917 0.00024 0.00000 0.00094 0.00089 2.25006 R22 2.22589 0.00021 0.00000 -0.00078 -0.00082 2.22506 R23 2.56033 0.00155 0.00000 0.00411 0.00412 2.56445 A1 1.90423 0.00000 0.00000 -0.00010 -0.00010 1.90414 A2 1.88978 0.00001 0.00000 0.00036 0.00036 1.89014 A3 1.92679 0.00000 0.00000 -0.00028 -0.00028 1.92651 A4 1.89477 0.00001 0.00000 0.00001 0.00001 1.89478 A5 1.93755 -0.00001 0.00000 0.00026 0.00026 1.93781 A6 1.90980 -0.00001 0.00000 -0.00024 -0.00024 1.90956 A7 1.97933 0.00003 0.00000 -0.00032 -0.00029 1.97904 A8 1.96093 -0.00002 0.00000 -0.00027 -0.00027 1.96066 A9 1.77990 0.00002 0.00000 0.00040 0.00040 1.78030 A10 1.94957 -0.00006 0.00000 -0.00181 -0.00183 1.94774 A11 1.86693 -0.00002 0.00000 0.00059 0.00059 1.86752 A12 1.91647 0.00005 0.00000 0.00181 0.00181 1.91828 A13 1.91449 -0.00005 0.00000 -0.00060 -0.00063 1.91386 A14 2.01861 0.00007 0.00000 0.00019 0.00021 2.01882 A15 1.86177 -0.00004 0.00000 0.00111 0.00114 1.86291 A16 1.91752 -0.00004 0.00000 -0.00132 -0.00131 1.91621 A17 1.85523 0.00002 0.00000 0.00140 0.00139 1.85662 A18 1.88832 0.00004 0.00000 -0.00057 -0.00059 1.88773 A19 1.88791 -0.00002 0.00000 -0.00030 -0.00030 1.88761 A20 1.90241 0.00000 0.00000 -0.00009 -0.00009 1.90232 A21 1.96283 0.00001 0.00000 -0.00041 -0.00041 1.96242 A22 1.86173 0.00001 0.00000 0.00044 0.00044 1.86217 A23 1.92251 0.00001 0.00000 0.00024 0.00024 1.92275 A24 1.92332 -0.00002 0.00000 0.00015 0.00015 1.92347 A25 1.93487 -0.00001 0.00000 -0.00030 -0.00030 1.93457 A26 1.93355 0.00002 0.00000 0.00035 0.00035 1.93390 A27 1.93779 -0.00001 0.00000 -0.00021 -0.00021 1.93758 A28 1.88648 0.00000 0.00000 0.00004 0.00004 1.88652 A29 1.88425 -0.00001 0.00000 -0.00015 -0.00015 1.88410 A30 1.88495 0.00001 0.00000 0.00028 0.00028 1.88523 A31 1.92733 -0.00001 0.00000 -0.00059 -0.00059 1.92673 A32 1.92414 -0.00003 0.00000 -0.00105 -0.00105 1.92309 A33 1.92480 0.00001 0.00000 0.00110 0.00110 1.92590 A34 1.89752 0.00000 0.00000 -0.00038 -0.00039 1.89713 A35 1.89804 0.00002 0.00000 0.00072 0.00072 1.89876 A36 1.89127 0.00001 0.00000 0.00022 0.00022 1.89150 A37 1.96373 0.00027 0.00000 0.00055 0.00048 1.96421 A38 1.80641 -0.00005 0.00000 0.00087 0.00059 1.80700 A39 2.80285 -0.00009 0.00000 0.00300 0.00271 2.80556 A40 1.92429 0.00025 0.00000 0.00078 0.00071 1.92500 A41 1.76593 0.00006 0.00000 0.00065 0.00039 1.76632 D1 -1.22892 0.00002 0.00000 -0.00315 -0.00314 -1.23206 D2 1.00260 -0.00005 0.00000 -0.00616 -0.00616 0.99644 D3 3.05340 0.00002 0.00000 -0.00393 -0.00393 3.04947 D4 0.88510 0.00001 0.00000 -0.00329 -0.00328 0.88182 D5 3.11662 -0.00006 0.00000 -0.00629 -0.00630 3.11032 D6 -1.11577 0.00001 0.00000 -0.00407 -0.00407 -1.11984 D7 2.97609 0.00001 0.00000 -0.00327 -0.00326 2.97283 D8 -1.07557 -0.00006 0.00000 -0.00628 -0.00628 -1.08186 D9 0.97522 0.00001 0.00000 -0.00405 -0.00405 0.97117 D10 2.90039 -0.00007 0.00000 -0.01070 -0.01070 2.88970 D11 0.72026 -0.00003 0.00000 -0.00857 -0.00857 0.71169 D12 -1.38042 -0.00009 0.00000 -0.00877 -0.00878 -1.38919 D13 0.66299 -0.00002 0.00000 -0.00850 -0.00850 0.65450 D14 -1.51714 0.00002 0.00000 -0.00637 -0.00637 -1.52351 D15 2.66537 -0.00004 0.00000 -0.00657 -0.00658 2.65879 D16 -1.43452 -0.00005 0.00000 -0.01003 -0.01002 -1.44455 D17 2.66853 0.00000 0.00000 -0.00790 -0.00789 2.66063 D18 0.56785 -0.00007 0.00000 -0.00810 -0.00810 0.55975 D19 2.98888 0.00001 0.00000 -0.01131 -0.01131 2.97757 D20 -1.19714 -0.00001 0.00000 -0.01284 -0.01285 -1.20999 D21 0.89064 0.00000 0.00000 -0.01254 -0.01254 0.87810 D22 -1.04713 -0.00001 0.00000 -0.01350 -0.01349 -1.06061 D23 1.05003 -0.00003 0.00000 -0.01503 -0.01502 1.03501 D24 3.13781 -0.00002 0.00000 -0.01473 -0.01471 3.12310 D25 1.02109 -0.00003 0.00000 -0.01272 -0.01272 1.00836 D26 3.11825 -0.00005 0.00000 -0.01425 -0.01426 3.10399 D27 -1.07715 -0.00005 0.00000 -0.01395 -0.01395 -1.09111 D28 3.04678 -0.00001 0.00000 0.00774 0.00770 3.05449 D29 0.96465 -0.00004 0.00000 0.00766 0.00760 0.97226 D30 -1.15392 0.00000 0.00000 0.00844 0.00841 -1.14551 D31 0.85945 -0.00003 0.00000 -0.00380 -0.00382 0.85563 D32 -1.15839 -0.00004 0.00000 -0.00411 -0.00413 -1.16252 D33 2.98653 -0.00003 0.00000 -0.00397 -0.00399 2.98254 D34 -1.31913 0.00002 0.00000 -0.00204 -0.00204 -1.32116 D35 2.94622 0.00001 0.00000 -0.00235 -0.00235 2.94387 D36 0.80796 0.00002 0.00000 -0.00221 -0.00221 0.80575 D37 2.94565 -0.00001 0.00000 -0.00268 -0.00266 2.94299 D38 0.92782 -0.00002 0.00000 -0.00299 -0.00297 0.92485 D39 -1.21045 -0.00001 0.00000 -0.00285 -0.00283 -1.21328 D40 -1.69777 0.00008 0.00000 0.00538 0.00545 -1.69232 D41 0.34432 0.00001 0.00000 0.00590 0.00595 0.35026 D42 2.40299 0.00000 0.00000 0.00482 0.00485 2.40785 D43 1.02224 -0.00002 0.00000 -0.00933 -0.00933 1.01291 D44 3.11664 -0.00001 0.00000 -0.00925 -0.00925 3.10739 D45 -1.07215 0.00000 0.00000 -0.00880 -0.00880 -1.08095 D46 3.12956 -0.00003 0.00000 -0.00982 -0.00982 3.11974 D47 -1.05923 -0.00002 0.00000 -0.00973 -0.00973 -1.06897 D48 1.03516 -0.00001 0.00000 -0.00929 -0.00929 1.02588 D49 -1.10418 -0.00002 0.00000 -0.00905 -0.00905 -1.11323 D50 0.99021 -0.00001 0.00000 -0.00896 -0.00896 0.98125 D51 3.08461 0.00000 0.00000 -0.00852 -0.00852 3.07609 D52 -1.33960 -0.00002 0.00000 0.01180 0.01185 -1.32775 D53 0.34816 -0.00011 0.00000 -0.07770 -0.07771 0.27045 D54 -0.03275 0.00005 0.00000 0.07365 0.07366 0.04091 D55 1.00683 -0.00005 0.00000 -0.01054 -0.01049 0.99635 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.033207 0.001800 NO RMS Displacement 0.008793 0.001200 NO Predicted change in Energy=-1.864277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812330 -1.628702 -1.237977 2 1 0 0.196500 -2.509322 -1.064545 3 1 0 0.446768 -1.106555 -2.120718 4 1 0 1.833015 -1.957253 -1.427450 5 6 0 0.792092 -0.721323 -0.020918 6 6 0 -0.559924 -0.014857 0.192732 7 1 0 -0.598159 0.407987 1.197165 8 6 0 -1.791520 -0.864859 -0.053815 9 1 0 -1.667926 -1.807230 0.484459 10 1 0 -1.844221 -1.114403 -1.114560 11 6 0 -3.073550 -0.172332 0.387869 12 1 0 -3.196599 0.779870 -0.126374 13 1 0 -3.942696 -0.790409 0.167565 14 1 0 -3.062426 0.023986 1.460685 15 6 0 1.255156 -1.432589 1.236176 16 1 0 1.387129 -0.719920 2.048536 17 1 0 0.518497 -2.176998 1.540378 18 1 0 2.202112 -1.939865 1.057216 19 8 0 1.759562 0.310536 -0.394582 20 8 0 1.830835 1.310154 0.517016 21 1 0 0.845482 1.946009 0.310896 22 8 0 -0.594227 1.105929 -0.723676 23 8 0 -0.221169 2.245328 -0.087930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088493 0.000000 3 H 1.088809 1.773666 0.000000 4 H 1.088873 1.764841 1.768046 0.000000 5 C 1.518216 2.154259 2.162595 2.142283 0.000000 6 C 2.556267 2.894007 2.749052 3.481960 1.540352 7 H 3.473831 3.775912 3.793951 4.288773 2.166071 8 C 2.960698 2.770931 3.056214 4.027090 2.587805 9 H 3.024951 2.523575 3.427802 3.991803 2.736108 10 H 2.708689 2.472416 2.502209 3.785546 2.881095 11 C 4.456955 4.273670 4.422491 5.527721 3.925771 12 H 4.807119 4.817891 4.561813 5.872108 4.263139 13 H 5.028773 4.648193 4.960200 6.104460 4.739041 14 H 5.002788 4.838909 5.139943 6.019300 4.196181 15 C 2.521108 2.751985 3.468217 2.775625 1.516777 16 H 3.457955 3.782966 4.291439 3.716488 2.153302 17 H 2.847143 2.645703 3.815051 3.253344 2.152089 18 H 2.701154 2.974665 3.724904 2.511992 2.152992 19 O 2.317155 3.292965 2.590584 2.493006 1.462996 20 O 3.571306 4.445311 3.835853 3.802223 2.344197 21 H 3.895981 4.707759 3.922993 4.385490 2.688422 22 O 3.117870 3.716380 2.816112 3.971131 2.398874 23 O 4.171192 4.871850 3.976618 4.865766 3.135635 6 7 8 9 10 6 C 0.000000 7 H 1.090480 0.000000 8 C 1.516614 2.146905 0.000000 9 H 2.127293 2.561160 1.092281 0.000000 10 H 2.137155 3.035525 1.090976 1.751556 0.000000 11 C 2.526102 2.668199 1.522589 2.158240 2.157786 12 H 2.772269 2.939718 2.164404 3.066439 2.528578 13 H 3.470628 3.698939 2.163818 2.511757 2.480406 14 H 2.805661 2.507889 2.167708 2.500201 3.067872 15 C 2.528488 2.612283 3.356878 3.041355 3.902990 16 H 2.780672 2.436879 3.813752 3.600270 4.538989 17 H 2.766585 2.836699 3.098280 2.456041 3.709479 18 H 3.475893 3.656982 4.282421 3.914440 4.665920 19 O 2.414712 2.846402 3.756044 4.123751 3.941582 20 O 2.752552 2.678903 4.263566 4.686201 4.695376 21 H 2.415393 2.288031 3.871405 4.520415 4.316543 22 O 1.448151 2.043714 2.401297 3.331503 2.577818 23 O 2.302600 2.273634 3.484312 4.340964 3.869891 11 12 13 14 15 11 C 0.000000 12 H 1.089163 0.000000 13 H 1.089022 1.763190 0.000000 14 H 1.090687 1.762986 1.763597 0.000000 15 C 4.587544 5.154574 5.345277 4.562184 0.000000 16 H 4.791171 5.290574 5.652438 4.549451 1.088689 17 H 4.271973 5.032203 4.869238 4.204009 1.090573 18 H 5.603999 6.159864 6.314380 5.633370 1.089074 19 O 4.919793 4.985554 5.834710 5.174524 2.439730 20 O 5.125177 5.096101 6.153710 5.146722 2.893309 21 H 4.455570 4.229598 5.516808 4.504212 3.526883 22 O 3.002753 2.689874 3.950019 3.469011 3.702068 23 O 3.769289 3.316961 4.809443 3.924960 4.178500 16 17 18 19 20 16 H 0.000000 17 H 1.770825 0.000000 18 H 1.770643 1.767551 0.000000 19 O 2.677568 3.387054 2.714382 0.000000 20 O 2.581401 3.863901 3.315462 1.354742 0.000000 21 H 3.227996 4.314827 4.182997 2.002003 1.190680 22 O 3.865832 4.140253 4.501994 2.506248 2.731657 23 O 3.992970 4.770268 4.969859 2.785813 2.334787 21 22 23 21 H 0.000000 22 O 1.961845 0.000000 23 O 1.177454 1.357047 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797761 -1.635771 -1.234611 2 1 0 0.172666 -2.509811 -1.061040 3 1 0 0.438593 -1.110710 -2.118248 4 1 0 1.815202 -1.975038 -1.422639 5 6 0 0.785563 -0.727077 -0.018426 6 6 0 -0.559310 -0.006467 0.193055 7 1 0 -0.594280 0.417703 1.197049 8 6 0 -1.799358 -0.843922 -0.054067 9 1 0 -1.686109 -1.787010 0.485227 10 1 0 -1.853464 -1.093914 -1.114635 11 6 0 -3.074644 -0.137757 0.385540 12 1 0 -3.187272 0.815178 -0.129732 13 1 0 -3.949891 -0.747023 0.164847 14 1 0 -3.062675 0.059453 1.458183 15 6 0 1.239858 -1.441901 1.239849 16 1 0 1.378298 -0.729864 2.051688 17 1 0 0.495206 -2.178363 1.543928 18 1 0 2.181716 -1.959110 1.062420 19 8 0 1.764064 0.294368 -0.391978 20 8 0 1.844664 1.294060 0.518760 21 1 0 0.866166 1.939874 0.310947 22 8 0 -0.581009 1.113744 -0.724440 23 8 0 -0.196891 2.249828 -0.089347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6540392 1.1812622 0.8660466 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.0651243413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.0490985633 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000918 -0.000259 0.001851 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 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) = -537.154703520 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034245 0.000056033 -0.000029777 2 1 -0.000016181 -0.000012071 -0.000002987 3 1 0.000010732 0.000005030 -0.000017510 4 1 0.000014344 -0.000015510 0.000001920 5 6 -0.000156821 -0.000043567 -0.000008082 6 6 0.000079563 -0.000020161 0.000064982 7 1 0.000009263 0.000066257 -0.000010393 8 6 0.000009724 0.000040420 -0.000007058 9 1 -0.000010706 -0.000020040 0.000000607 10 1 0.000004684 -0.000012268 -0.000018046 11 6 0.000013032 0.000015267 0.000000433 12 1 -0.000015681 0.000007039 -0.000020430 13 1 -0.000013408 -0.000018012 0.000004558 14 1 -0.000006093 0.000006539 0.000015115 15 6 0.000024653 0.000017955 -0.000010037 16 1 0.000004504 0.000014893 0.000013112 17 1 -0.000003479 -0.000026226 0.000001979 18 1 0.000020485 0.000004211 0.000006132 19 8 0.000079750 0.000195351 0.000215719 20 8 -0.000079864 -0.000272604 -0.000058255 21 1 0.000129857 0.000066073 -0.000248835 22 8 0.000056099 0.000194998 0.000071625 23 8 -0.000188702 -0.000249606 0.000035228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272604 RMS 0.000081625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295907 RMS 0.000040094 Search for a saddle point. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.16148 0.00163 0.00201 0.00216 0.00291 Eigenvalues --- 0.00356 0.00575 0.02246 0.03253 0.03365 Eigenvalues --- 0.03597 0.03790 0.03865 0.04369 0.04432 Eigenvalues --- 0.04466 0.04512 0.04536 0.04553 0.05058 Eigenvalues --- 0.06482 0.06867 0.07325 0.07920 0.08992 Eigenvalues --- 0.10485 0.10714 0.12076 0.12130 0.12390 Eigenvalues --- 0.13397 0.13842 0.13961 0.14533 0.14798 Eigenvalues --- 0.15655 0.16394 0.17250 0.19688 0.20557 Eigenvalues --- 0.21113 0.21612 0.23324 0.23957 0.25542 Eigenvalues --- 0.27566 0.27999 0.28864 0.30055 0.31610 Eigenvalues --- 0.32289 0.32715 0.33002 0.33025 0.33154 Eigenvalues --- 0.33261 0.33380 0.33466 0.33493 0.33717 Eigenvalues --- 0.33855 0.33963 0.41426 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65192 -0.64572 -0.25002 0.24453 -0.08351 R10 D55 D52 A38 D54 1 0.07064 -0.06255 -0.05612 -0.05360 0.03434 RFO step: Lambda0=3.299223394D-11 Lambda=-5.08403296D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311496 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 0.00002 0.00000 0.00007 0.00007 2.05702 R2 2.05755 0.00001 0.00000 0.00002 0.00002 2.05757 R3 2.05767 0.00002 0.00000 0.00005 0.00005 2.05772 R4 2.86901 0.00002 0.00000 -0.00002 -0.00002 2.86900 R5 2.91084 -0.00001 0.00000 -0.00051 -0.00050 2.91034 R6 2.86629 0.00002 0.00000 0.00002 0.00002 2.86631 R7 2.76466 -0.00001 0.00000 0.00058 0.00058 2.76525 R8 2.06071 0.00002 0.00000 -0.00005 -0.00005 2.06066 R9 2.86599 0.00001 0.00000 -0.00005 -0.00005 2.86594 R10 2.73661 -0.00001 0.00000 0.00023 0.00024 2.73685 R11 2.06411 0.00002 0.00000 0.00007 0.00007 2.06418 R12 2.06165 0.00002 0.00000 0.00007 0.00007 2.06171 R13 2.87728 0.00002 0.00000 0.00006 0.00006 2.87733 R14 2.05822 0.00002 0.00000 0.00003 0.00003 2.05825 R15 2.05795 0.00002 0.00000 0.00007 0.00007 2.05802 R16 2.06110 0.00002 0.00000 0.00005 0.00005 2.06114 R17 2.05732 0.00002 0.00000 0.00007 0.00007 2.05739 R18 2.06088 0.00002 0.00000 0.00003 0.00003 2.06091 R19 2.05805 0.00002 0.00000 0.00005 0.00005 2.05810 R20 2.56009 -0.00030 0.00000 -0.00070 -0.00070 2.55939 R21 2.25006 0.00002 0.00000 0.00001 0.00000 2.25006 R22 2.22506 0.00004 0.00000 0.00075 0.00075 2.22581 R23 2.56445 -0.00026 0.00000 -0.00047 -0.00047 2.56398 A1 1.90414 0.00000 0.00000 0.00001 0.00001 1.90415 A2 1.89014 0.00000 0.00000 -0.00008 -0.00008 1.89006 A3 1.92651 0.00000 0.00000 0.00005 0.00005 1.92655 A4 1.89478 -0.00001 0.00000 0.00004 0.00004 1.89482 A5 1.93781 0.00001 0.00000 -0.00011 -0.00011 1.93770 A6 1.90956 0.00000 0.00000 0.00009 0.00009 1.90965 A7 1.97904 0.00001 0.00000 0.00023 0.00023 1.97928 A8 1.96066 0.00002 0.00000 0.00031 0.00031 1.96097 A9 1.78030 -0.00001 0.00000 -0.00023 -0.00023 1.78007 A10 1.94774 0.00001 0.00000 0.00054 0.00054 1.94828 A11 1.86752 0.00001 0.00000 -0.00020 -0.00020 1.86731 A12 1.91828 -0.00003 0.00000 -0.00082 -0.00082 1.91746 A13 1.91386 0.00001 0.00000 0.00016 0.00015 1.91402 A14 2.01882 0.00000 0.00000 -0.00003 -0.00003 2.01879 A15 1.86291 0.00002 0.00000 -0.00032 -0.00032 1.86260 A16 1.91621 0.00001 0.00000 0.00049 0.00050 1.91671 A17 1.85662 -0.00001 0.00000 -0.00052 -0.00052 1.85610 A18 1.88773 -0.00003 0.00000 0.00014 0.00014 1.88787 A19 1.88761 0.00000 0.00000 0.00002 0.00002 1.88764 A20 1.90232 0.00000 0.00000 0.00005 0.00005 1.90237 A21 1.96242 0.00002 0.00000 0.00018 0.00018 1.96261 A22 1.86217 0.00000 0.00000 -0.00011 -0.00011 1.86206 A23 1.92275 -0.00001 0.00000 -0.00009 -0.00009 1.92266 A24 1.92347 0.00000 0.00000 -0.00008 -0.00008 1.92340 A25 1.93457 0.00001 0.00000 0.00011 0.00011 1.93468 A26 1.93390 -0.00001 0.00000 -0.00015 -0.00015 1.93375 A27 1.93758 0.00001 0.00000 0.00008 0.00008 1.93766 A28 1.88652 0.00000 0.00000 0.00000 0.00000 1.88652 A29 1.88410 0.00000 0.00000 0.00004 0.00004 1.88414 A30 1.88523 -0.00001 0.00000 -0.00008 -0.00008 1.88515 A31 1.92673 -0.00001 0.00000 0.00005 0.00005 1.92678 A32 1.92309 0.00001 0.00000 0.00036 0.00036 1.92345 A33 1.92590 0.00000 0.00000 -0.00033 -0.00033 1.92557 A34 1.89713 0.00000 0.00000 0.00015 0.00015 1.89728 A35 1.89876 -0.00001 0.00000 -0.00020 -0.00020 1.89857 A36 1.89150 -0.00001 0.00000 -0.00004 -0.00004 1.89145 A37 1.96421 -0.00003 0.00000 -0.00005 -0.00006 1.96415 A38 1.80700 0.00000 0.00000 -0.00034 -0.00038 1.80662 A39 2.80556 0.00004 0.00000 -0.00060 -0.00065 2.80491 A40 1.92500 -0.00004 0.00000 -0.00023 -0.00025 1.92476 A41 1.76632 -0.00002 0.00000 -0.00014 -0.00018 1.76614 D1 -1.23206 0.00000 0.00000 0.00121 0.00121 -1.23085 D2 0.99644 0.00003 0.00000 0.00243 0.00243 0.99887 D3 3.04947 -0.00001 0.00000 0.00147 0.00147 3.05094 D4 0.88182 0.00000 0.00000 0.00118 0.00118 0.88300 D5 3.11032 0.00003 0.00000 0.00240 0.00240 3.11272 D6 -1.11984 0.00000 0.00000 0.00145 0.00145 -1.11839 D7 2.97283 0.00000 0.00000 0.00122 0.00122 2.97405 D8 -1.08186 0.00003 0.00000 0.00244 0.00244 -1.07942 D9 0.97117 -0.00001 0.00000 0.00149 0.00149 0.97266 D10 2.88970 0.00004 0.00000 0.00433 0.00433 2.89402 D11 0.71169 0.00002 0.00000 0.00355 0.00355 0.71524 D12 -1.38919 0.00004 0.00000 0.00363 0.00363 -1.38557 D13 0.65450 0.00001 0.00000 0.00324 0.00324 0.65773 D14 -1.52351 -0.00001 0.00000 0.00246 0.00246 -1.52105 D15 2.65879 0.00001 0.00000 0.00254 0.00253 2.66133 D16 -1.44455 0.00003 0.00000 0.00405 0.00405 -1.44049 D17 2.66063 0.00001 0.00000 0.00328 0.00328 2.66391 D18 0.55975 0.00004 0.00000 0.00335 0.00335 0.56310 D19 2.97757 -0.00002 0.00000 0.00275 0.00275 2.98032 D20 -1.20999 -0.00001 0.00000 0.00321 0.00321 -1.20679 D21 0.87810 -0.00001 0.00000 0.00318 0.00318 0.88128 D22 -1.06061 0.00001 0.00000 0.00379 0.00379 -1.05682 D23 1.03501 0.00002 0.00000 0.00424 0.00424 1.03925 D24 3.12310 0.00002 0.00000 0.00421 0.00421 3.12731 D25 1.00836 0.00001 0.00000 0.00335 0.00335 1.01171 D26 3.10399 0.00001 0.00000 0.00380 0.00380 3.10778 D27 -1.09111 0.00002 0.00000 0.00377 0.00377 -1.08734 D28 3.05449 -0.00001 0.00000 -0.00307 -0.00307 3.05141 D29 0.97226 -0.00001 0.00000 -0.00314 -0.00315 0.96911 D30 -1.14551 -0.00001 0.00000 -0.00320 -0.00320 -1.14872 D31 0.85563 0.00001 0.00000 0.00121 0.00121 0.85684 D32 -1.16252 0.00001 0.00000 0.00130 0.00129 -1.16122 D33 2.98254 0.00001 0.00000 0.00123 0.00123 2.98377 D34 -1.32116 -0.00001 0.00000 0.00061 0.00061 -1.32056 D35 2.94387 -0.00001 0.00000 0.00070 0.00070 2.94457 D36 0.80575 -0.00001 0.00000 0.00063 0.00063 0.80638 D37 2.94299 0.00001 0.00000 0.00088 0.00088 2.94388 D38 0.92485 0.00002 0.00000 0.00097 0.00097 0.92582 D39 -1.21328 0.00001 0.00000 0.00090 0.00091 -1.21237 D40 -1.69232 -0.00001 0.00000 -0.00212 -0.00211 -1.69443 D41 0.35026 0.00000 0.00000 -0.00234 -0.00234 0.34793 D42 2.40785 -0.00001 0.00000 -0.00197 -0.00196 2.40588 D43 1.01291 0.00001 0.00000 0.00325 0.00325 1.01617 D44 3.10739 0.00001 0.00000 0.00322 0.00322 3.11061 D45 -1.08095 0.00000 0.00000 0.00307 0.00307 -1.07788 D46 3.11974 0.00002 0.00000 0.00335 0.00335 3.12309 D47 -1.06897 0.00001 0.00000 0.00331 0.00331 -1.06565 D48 1.02588 0.00001 0.00000 0.00316 0.00316 1.02904 D49 -1.11323 0.00001 0.00000 0.00311 0.00311 -1.11012 D50 0.98125 0.00000 0.00000 0.00308 0.00308 0.98433 D51 3.07609 0.00000 0.00000 0.00293 0.00293 3.07902 D52 -1.32775 0.00003 0.00000 -0.00454 -0.00453 -1.33229 D53 0.27045 0.00006 0.00000 0.03090 0.03090 0.30135 D54 0.04091 -0.00005 0.00000 -0.02933 -0.02933 0.01158 D55 0.99635 0.00001 0.00000 0.00398 0.00399 1.00033 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011572 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-2.547704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813119 -1.627166 -1.239034 2 1 0 0.195614 -2.507210 -1.068430 3 1 0 0.450024 -1.102787 -2.121486 4 1 0 1.833666 -1.956992 -1.427180 5 6 0 0.791871 -0.721949 -0.020395 6 6 0 -0.559659 -0.015092 0.193105 7 1 0 -0.597082 0.409757 1.196697 8 6 0 -1.791503 -0.865203 -0.051663 9 1 0 -1.668313 -1.806446 0.488747 10 1 0 -1.844178 -1.117221 -1.111860 11 6 0 -3.073517 -0.171438 0.388225 12 1 0 -3.198059 0.778126 -0.130547 13 1 0 -3.942404 -0.791386 0.172023 14 1 0 -3.061325 0.030110 1.460083 15 6 0 1.254546 -1.434839 1.235933 16 1 0 1.383030 -0.723702 2.050242 17 1 0 0.519820 -2.182415 1.537079 18 1 0 2.203479 -1.938610 1.057375 19 8 0 1.760337 0.310319 -0.391555 20 8 0 1.828328 1.310034 0.519637 21 1 0 0.845915 1.948093 0.306404 22 8 0 -0.593918 1.104465 -0.725003 23 8 0 -0.222729 2.244734 -0.090248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088529 0.000000 3 H 1.088822 1.773713 0.000000 4 H 1.088899 1.764840 1.768105 0.000000 5 C 1.518207 2.154312 2.162518 2.142361 0.000000 6 C 2.556233 2.893538 2.749522 3.481998 1.540086 7 H 3.474264 3.777282 3.794016 4.288912 2.165932 8 C 2.962177 2.771035 3.060238 4.028139 2.587532 9 H 3.029006 2.527863 3.434502 3.994659 2.736397 10 H 2.708772 2.468745 2.506574 3.785654 2.880329 11 C 4.457921 4.273744 4.425088 5.528503 3.925718 12 H 4.806634 4.815607 4.561818 5.872001 4.264025 13 H 5.030369 4.648222 4.964935 6.105659 4.738693 14 H 5.004310 4.841386 5.142049 6.020448 4.195775 15 C 2.521371 2.753435 3.468397 2.774922 1.516786 16 H 3.458379 3.783777 4.291564 3.717061 2.153371 17 H 2.846249 2.645615 3.815176 3.250206 2.152370 18 H 2.702516 2.978905 3.725367 2.511993 2.152785 19 O 2.317173 3.293173 2.589681 2.493711 1.463305 20 O 3.570815 4.445117 3.833661 3.803102 2.344106 21 H 3.895117 4.707737 3.919088 4.385277 2.690510 22 O 3.115412 3.712883 2.812817 3.969728 2.398474 23 O 4.169449 4.869582 3.972962 4.865249 3.136161 6 7 8 9 10 6 C 0.000000 7 H 1.090456 0.000000 8 C 1.516588 2.147222 0.000000 9 H 2.127315 2.561305 1.092317 0.000000 10 H 2.137197 3.035843 1.091011 1.751543 0.000000 11 C 2.526261 2.669108 1.522620 2.158229 2.157785 12 H 2.774004 2.943187 2.164522 3.066539 2.527511 13 H 3.470740 3.699172 2.163761 2.510408 2.481346 14 H 2.804569 2.507188 2.167812 2.501382 3.068014 15 C 2.528738 2.613925 3.355712 3.039652 3.900654 16 H 2.779412 2.436004 3.809945 3.594620 4.535264 17 H 2.769266 2.843007 3.098606 2.455255 3.706751 18 H 3.475891 3.657510 4.282761 3.915556 4.665167 19 O 2.414560 2.844267 3.756719 4.124471 3.943252 20 O 2.750467 2.674234 4.261598 4.684005 4.694747 21 H 2.417141 2.289397 3.872831 4.522295 4.317896 22 O 1.448276 2.043419 2.401498 3.331804 2.578507 23 O 2.302308 2.272336 3.483425 4.340163 3.869824 11 12 13 14 15 11 C 0.000000 12 H 1.089177 0.000000 13 H 1.089057 1.763226 0.000000 14 H 1.090711 1.763045 1.763592 0.000000 15 C 4.587692 5.156566 5.343615 4.563229 0.000000 16 H 4.788330 5.291286 5.647347 4.546296 1.088726 17 H 4.275040 5.036706 4.869269 4.210201 1.090588 18 H 5.605117 6.161853 6.314416 5.635263 1.089101 19 O 4.919988 4.987250 5.835463 5.172572 2.439286 20 O 5.122510 5.096100 6.151273 5.141143 2.894242 21 H 4.456574 4.232431 5.518224 4.502905 3.532030 22 O 3.002602 2.690990 3.951110 3.466546 3.702723 23 O 3.767468 3.317402 4.808617 3.919912 4.180952 16 17 18 19 20 16 H 0.000000 17 H 1.770963 0.000000 18 H 1.770571 1.767559 0.000000 19 O 2.678420 3.387069 2.711725 0.000000 20 O 2.584014 3.865823 3.314150 1.354373 0.000000 21 H 3.235421 4.322267 4.184901 2.001405 1.190682 22 O 3.866847 4.142585 4.501401 2.506865 2.731056 23 O 3.996470 4.774853 4.970301 2.786628 2.335050 21 22 23 21 H 0.000000 22 O 1.961792 0.000000 23 O 1.177849 1.356801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800675 -1.632183 -1.237136 2 1 0 0.174940 -2.506482 -1.066981 3 1 0 0.443350 -1.104716 -2.120103 4 1 0 1.818354 -1.971403 -1.424108 5 6 0 0.786428 -0.726502 -0.018739 6 6 0 -0.558790 -0.007223 0.193141 7 1 0 -0.593388 0.418203 1.196589 8 6 0 -1.798117 -0.846061 -0.052742 9 1 0 -1.684145 -1.788258 0.488027 10 1 0 -1.851967 -1.097852 -1.112934 11 6 0 -3.074183 -0.140454 0.385603 12 1 0 -3.189454 0.810081 -0.133531 13 1 0 -3.948489 -0.752461 0.168620 14 1 0 -3.061289 0.061243 1.457425 15 6 0 1.241199 -1.443291 1.238256 16 1 0 1.375330 -0.733157 2.052531 17 1 0 0.499324 -2.184020 1.538795 18 1 0 2.185661 -1.955789 1.060837 19 8 0 1.764718 0.296745 -0.389110 20 8 0 1.840902 1.296024 0.521913 21 1 0 0.864612 1.943014 0.307473 22 8 0 -0.581795 1.112370 -0.725274 23 8 0 -0.200840 2.249346 -0.090396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538281 1.1813915 0.8662692 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.0829995463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.0669759107 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000336 0.000123 -0.000625 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -537.154706016 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001606 0.000000766 0.000000834 2 1 -0.000000740 -0.000000567 0.000001074 3 1 0.000000817 0.000000112 -0.000000506 4 1 0.000001454 -0.000000818 0.000000971 5 6 0.000007570 0.000011713 0.000002640 6 6 0.000002792 0.000007697 -0.000000109 7 1 0.000000469 0.000001506 0.000000039 8 6 -0.000000435 0.000002304 -0.000001592 9 1 0.000000100 -0.000000607 -0.000000233 10 1 0.000000888 -0.000000630 -0.000002090 11 6 0.000000605 0.000000389 -0.000001764 12 1 0.000000168 0.000001208 -0.000002192 13 1 -0.000000895 -0.000000022 -0.000002493 14 1 -0.000001008 0.000000428 -0.000000647 15 6 -0.000000889 -0.000000306 0.000000296 16 1 -0.000000407 0.000000770 0.000001262 17 1 -0.000002047 -0.000000377 0.000001176 18 1 -0.000000199 -0.000001064 0.000001448 19 8 -0.000003961 0.000030000 0.000033315 20 8 -0.000005761 -0.000040238 -0.000033626 21 1 -0.000007939 -0.000006601 0.000002462 22 8 0.000017561 0.000035670 0.000022095 23 8 -0.000009749 -0.000041332 -0.000022359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041332 RMS 0.000011808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053623 RMS 0.000007375 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16149 0.00170 0.00201 0.00216 0.00291 Eigenvalues --- 0.00356 0.00572 0.02246 0.03252 0.03364 Eigenvalues --- 0.03597 0.03789 0.03858 0.04369 0.04432 Eigenvalues --- 0.04466 0.04512 0.04536 0.04553 0.05056 Eigenvalues --- 0.06483 0.06867 0.07325 0.07925 0.08995 Eigenvalues --- 0.10485 0.10716 0.12076 0.12130 0.12390 Eigenvalues --- 0.13397 0.13842 0.13961 0.14533 0.14798 Eigenvalues --- 0.15654 0.16393 0.17250 0.19688 0.20557 Eigenvalues --- 0.21110 0.21612 0.23324 0.23957 0.25542 Eigenvalues --- 0.27568 0.28004 0.28872 0.30056 0.31601 Eigenvalues --- 0.32289 0.32715 0.33002 0.33025 0.33153 Eigenvalues --- 0.33260 0.33380 0.33465 0.33493 0.33714 Eigenvalues --- 0.33853 0.33961 0.41517 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65189 -0.64575 -0.24998 0.24447 -0.08331 R10 D55 D52 A38 D54 1 0.07044 -0.06337 -0.05655 -0.05378 0.03393 RFO step: Lambda0=1.913912084D-11 Lambda=-1.99524431D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007083 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 R2 2.05757 0.00000 0.00000 0.00000 0.00000 2.05758 R3 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R4 2.86900 0.00000 0.00000 0.00000 0.00000 2.86900 R5 2.91034 0.00000 0.00000 -0.00001 -0.00001 2.91034 R6 2.86631 0.00000 0.00000 0.00001 0.00001 2.86631 R7 2.76525 -0.00002 0.00000 -0.00005 -0.00005 2.76520 R8 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R9 2.86594 0.00000 0.00000 0.00000 0.00000 2.86593 R10 2.73685 -0.00001 0.00000 0.00000 0.00000 2.73685 R11 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R12 2.06171 0.00000 0.00000 0.00000 0.00000 2.06172 R13 2.87733 0.00000 0.00000 0.00000 0.00000 2.87734 R14 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R15 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R16 2.06114 0.00000 0.00000 0.00000 0.00000 2.06115 R17 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R18 2.06091 0.00000 0.00000 0.00000 0.00000 2.06092 R19 2.05810 0.00000 0.00000 0.00000 0.00000 2.05811 R20 2.55939 -0.00005 0.00000 -0.00014 -0.00014 2.55926 R21 2.25006 0.00000 0.00000 0.00000 0.00000 2.25006 R22 2.22581 -0.00001 0.00000 -0.00002 -0.00002 2.22579 R23 2.56398 -0.00005 0.00000 -0.00015 -0.00015 2.56384 A1 1.90415 0.00000 0.00000 0.00000 0.00000 1.90414 A2 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A3 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A4 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A5 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A6 1.90965 0.00000 0.00000 0.00000 0.00000 1.90966 A7 1.97928 0.00000 0.00000 -0.00001 -0.00001 1.97926 A8 1.96097 0.00000 0.00000 0.00000 0.00000 1.96097 A9 1.78007 0.00000 0.00000 0.00002 0.00002 1.78009 A10 1.94828 0.00000 0.00000 0.00001 0.00001 1.94829 A11 1.86731 0.00000 0.00000 -0.00002 -0.00002 1.86729 A12 1.91746 0.00000 0.00000 0.00001 0.00001 1.91747 A13 1.91402 0.00000 0.00000 0.00001 0.00001 1.91402 A14 2.01879 0.00000 0.00000 0.00001 0.00001 2.01879 A15 1.86260 0.00000 0.00000 -0.00003 -0.00003 1.86257 A16 1.91671 0.00000 0.00000 0.00002 0.00002 1.91672 A17 1.85610 0.00000 0.00000 -0.00001 -0.00001 1.85609 A18 1.88787 0.00000 0.00000 0.00000 0.00000 1.88787 A19 1.88764 0.00000 0.00000 0.00000 0.00000 1.88764 A20 1.90237 0.00000 0.00000 -0.00001 -0.00001 1.90237 A21 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A22 1.86206 0.00000 0.00000 0.00000 0.00000 1.86205 A23 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A24 1.92340 0.00000 0.00000 0.00000 0.00000 1.92340 A25 1.93468 0.00000 0.00000 0.00000 0.00000 1.93468 A26 1.93375 0.00000 0.00000 0.00000 0.00000 1.93374 A27 1.93766 0.00000 0.00000 0.00000 0.00000 1.93766 A28 1.88652 0.00000 0.00000 0.00000 0.00000 1.88651 A29 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A30 1.88515 0.00000 0.00000 0.00000 0.00000 1.88514 A31 1.92678 0.00000 0.00000 -0.00001 -0.00001 1.92677 A32 1.92345 0.00000 0.00000 0.00000 0.00000 1.92346 A33 1.92557 0.00000 0.00000 0.00000 0.00000 1.92558 A34 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A36 1.89145 0.00000 0.00000 0.00000 0.00000 1.89145 A37 1.96415 -0.00001 0.00000 -0.00002 -0.00002 1.96413 A38 1.80662 0.00000 0.00000 0.00003 0.00003 1.80665 A39 2.80491 0.00000 0.00000 -0.00001 -0.00001 2.80490 A40 1.92476 -0.00001 0.00000 -0.00001 -0.00001 1.92475 A41 1.76614 0.00000 0.00000 -0.00002 -0.00002 1.76611 D1 -1.23085 0.00000 0.00000 0.00001 0.00001 -1.23084 D2 0.99887 0.00000 0.00000 0.00001 0.00001 0.99888 D3 3.05094 0.00000 0.00000 0.00003 0.00003 3.05097 D4 0.88300 0.00000 0.00000 0.00000 0.00000 0.88300 D5 3.11272 0.00000 0.00000 0.00000 0.00000 3.11272 D6 -1.11839 0.00000 0.00000 0.00002 0.00002 -1.11837 D7 2.97405 0.00000 0.00000 0.00000 0.00000 2.97405 D8 -1.07942 0.00000 0.00000 0.00000 0.00000 -1.07941 D9 0.97266 0.00000 0.00000 0.00002 0.00002 0.97268 D10 2.89402 0.00000 0.00000 0.00007 0.00007 2.89409 D11 0.71524 0.00000 0.00000 0.00003 0.00003 0.71528 D12 -1.38557 0.00000 0.00000 0.00005 0.00005 -1.38552 D13 0.65773 0.00000 0.00000 0.00007 0.00007 0.65780 D14 -1.52105 0.00000 0.00000 0.00004 0.00004 -1.52101 D15 2.66133 0.00000 0.00000 0.00005 0.00005 2.66138 D16 -1.44049 0.00000 0.00000 0.00007 0.00007 -1.44042 D17 2.66391 0.00000 0.00000 0.00004 0.00004 2.66395 D18 0.56310 0.00000 0.00000 0.00005 0.00005 0.56315 D19 2.98032 0.00000 0.00000 -0.00015 -0.00015 2.98017 D20 -1.20679 0.00000 0.00000 -0.00015 -0.00015 -1.20694 D21 0.88128 0.00000 0.00000 -0.00015 -0.00015 0.88113 D22 -1.05682 0.00000 0.00000 -0.00016 -0.00016 -1.05698 D23 1.03925 0.00000 0.00000 -0.00016 -0.00016 1.03909 D24 3.12731 0.00000 0.00000 -0.00016 -0.00016 3.12716 D25 1.01171 0.00000 0.00000 -0.00018 -0.00018 1.01153 D26 3.10778 0.00000 0.00000 -0.00018 -0.00018 3.10760 D27 -1.08734 0.00000 0.00000 -0.00017 -0.00017 -1.08751 D28 3.05141 0.00000 0.00000 -0.00004 -0.00004 3.05138 D29 0.96911 0.00000 0.00000 -0.00002 -0.00002 0.96909 D30 -1.14872 0.00000 0.00000 -0.00002 -0.00002 -1.14874 D31 0.85684 0.00000 0.00000 -0.00002 -0.00002 0.85682 D32 -1.16122 0.00000 0.00000 -0.00001 -0.00001 -1.16124 D33 2.98377 0.00000 0.00000 -0.00002 -0.00002 2.98376 D34 -1.32056 0.00000 0.00000 -0.00005 -0.00005 -1.32061 D35 2.94457 0.00000 0.00000 -0.00004 -0.00004 2.94453 D36 0.80638 0.00000 0.00000 -0.00005 -0.00005 0.80634 D37 2.94388 0.00000 0.00000 -0.00005 -0.00005 2.94383 D38 0.92582 0.00000 0.00000 -0.00004 -0.00004 0.92577 D39 -1.21237 0.00000 0.00000 -0.00005 -0.00005 -1.21242 D40 -1.69443 0.00000 0.00000 -0.00006 -0.00006 -1.69449 D41 0.34793 0.00000 0.00000 -0.00007 -0.00007 0.34786 D42 2.40588 0.00000 0.00000 -0.00005 -0.00005 2.40583 D43 1.01617 0.00000 0.00000 -0.00007 -0.00007 1.01610 D44 3.11061 0.00000 0.00000 -0.00007 -0.00007 3.11054 D45 -1.07788 0.00000 0.00000 -0.00007 -0.00007 -1.07795 D46 3.12309 0.00000 0.00000 -0.00006 -0.00006 3.12302 D47 -1.06565 0.00000 0.00000 -0.00006 -0.00006 -1.06572 D48 1.02904 0.00000 0.00000 -0.00007 -0.00007 1.02897 D49 -1.11012 0.00000 0.00000 -0.00007 -0.00007 -1.11018 D50 0.98433 0.00000 0.00000 -0.00007 -0.00007 0.98426 D51 3.07902 0.00000 0.00000 -0.00007 -0.00007 3.07895 D52 -1.33229 0.00000 0.00000 0.00007 0.00007 -1.33221 D53 0.30135 0.00000 0.00000 -0.00071 -0.00071 0.30064 D54 0.01158 0.00000 0.00000 0.00076 0.00076 0.01233 D55 1.00033 0.00000 0.00000 -0.00013 -0.00013 1.00020 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-9.966651D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5182 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5401 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4633 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5166 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4483 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(8,10) 1.091 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5226 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3544 -DE/DX = -0.0001 ! ! R21 R(20,21) 1.1907 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1778 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3568 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0995 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2927 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3834 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5652 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0221 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.4042 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.3551 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.9905 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6283 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.9892 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8624 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6651 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.6679 -DE/DX = 0.0 ! ! A15 A(5,6,22) 106.7189 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8192 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.3465 -DE/DX = 0.0 ! ! A18 A(8,6,22) 108.167 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.1535 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.9979 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.4491 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6881 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.1603 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.2026 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.8491 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.7955 -DE/DX = 0.0 ! ! A27 A(8,11,14) 111.0199 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0894 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9534 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.011 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3964 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2056 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3273 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7063 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.78 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3723 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.5375 -DE/DX = 0.0 ! ! A38 A(19,20,21) 103.5119 -DE/DX = 0.0 ! ! A39 A(20,21,23) 160.7094 -DE/DX = 0.0 ! ! A40 A(6,22,23) 110.2804 -DE/DX = 0.0 ! ! A41 A(21,23,22) 101.1923 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.5226 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 57.231 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.8061 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.5921 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.3457 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -64.0792 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.4004 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -61.846 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 55.7291 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 165.8154 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 40.9804 -DE/DX = 0.0 ! ! D12 D(1,5,6,22) -79.3872 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 37.6853 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -87.1496 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 152.4828 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -82.5342 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 152.6309 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 32.2633 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 170.76 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -69.1438 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 50.4934 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.5516 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.5447 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.1818 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 57.9667 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 178.0629 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.2999 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 174.8331 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 55.5259 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -65.8166 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 49.093 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -66.5333 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 170.9577 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -75.6623 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 168.7114 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 46.2023 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 168.6716 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 53.0453 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -69.4637 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -97.0837 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 19.9347 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 137.8469 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.2221 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 178.225 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -61.758 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.9396 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -61.0575 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 58.9595 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.6049 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 56.398 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 176.415 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -76.3343 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) 17.266 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) 0.6633 -DE/DX = 0.0 ! ! D55 D(6,22,23,21) 57.3149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813119 -1.627166 -1.239034 2 1 0 0.195614 -2.507210 -1.068430 3 1 0 0.450024 -1.102787 -2.121486 4 1 0 1.833666 -1.956992 -1.427180 5 6 0 0.791871 -0.721949 -0.020395 6 6 0 -0.559659 -0.015092 0.193105 7 1 0 -0.597082 0.409757 1.196697 8 6 0 -1.791503 -0.865203 -0.051663 9 1 0 -1.668313 -1.806446 0.488747 10 1 0 -1.844178 -1.117221 -1.111860 11 6 0 -3.073517 -0.171438 0.388225 12 1 0 -3.198059 0.778126 -0.130547 13 1 0 -3.942404 -0.791386 0.172023 14 1 0 -3.061325 0.030110 1.460083 15 6 0 1.254546 -1.434839 1.235933 16 1 0 1.383030 -0.723702 2.050242 17 1 0 0.519820 -2.182415 1.537079 18 1 0 2.203479 -1.938610 1.057375 19 8 0 1.760337 0.310319 -0.391555 20 8 0 1.828328 1.310034 0.519637 21 1 0 0.845915 1.948093 0.306404 22 8 0 -0.593918 1.104465 -0.725003 23 8 0 -0.222729 2.244734 -0.090248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088529 0.000000 3 H 1.088822 1.773713 0.000000 4 H 1.088899 1.764840 1.768105 0.000000 5 C 1.518207 2.154312 2.162518 2.142361 0.000000 6 C 2.556233 2.893538 2.749522 3.481998 1.540086 7 H 3.474264 3.777282 3.794016 4.288912 2.165932 8 C 2.962177 2.771035 3.060238 4.028139 2.587532 9 H 3.029006 2.527863 3.434502 3.994659 2.736397 10 H 2.708772 2.468745 2.506574 3.785654 2.880329 11 C 4.457921 4.273744 4.425088 5.528503 3.925718 12 H 4.806634 4.815607 4.561818 5.872001 4.264025 13 H 5.030369 4.648222 4.964935 6.105659 4.738693 14 H 5.004310 4.841386 5.142049 6.020448 4.195775 15 C 2.521371 2.753435 3.468397 2.774922 1.516786 16 H 3.458379 3.783777 4.291564 3.717061 2.153371 17 H 2.846249 2.645615 3.815176 3.250206 2.152370 18 H 2.702516 2.978905 3.725367 2.511993 2.152785 19 O 2.317173 3.293173 2.589681 2.493711 1.463305 20 O 3.570815 4.445117 3.833661 3.803102 2.344106 21 H 3.895117 4.707737 3.919088 4.385277 2.690510 22 O 3.115412 3.712883 2.812817 3.969728 2.398474 23 O 4.169449 4.869582 3.972962 4.865249 3.136161 6 7 8 9 10 6 C 0.000000 7 H 1.090456 0.000000 8 C 1.516588 2.147222 0.000000 9 H 2.127315 2.561305 1.092317 0.000000 10 H 2.137197 3.035843 1.091011 1.751543 0.000000 11 C 2.526261 2.669108 1.522620 2.158229 2.157785 12 H 2.774004 2.943187 2.164522 3.066539 2.527511 13 H 3.470740 3.699172 2.163761 2.510408 2.481346 14 H 2.804569 2.507188 2.167812 2.501382 3.068014 15 C 2.528738 2.613925 3.355712 3.039652 3.900654 16 H 2.779412 2.436004 3.809945 3.594620 4.535264 17 H 2.769266 2.843007 3.098606 2.455255 3.706751 18 H 3.475891 3.657510 4.282761 3.915556 4.665167 19 O 2.414560 2.844267 3.756719 4.124471 3.943252 20 O 2.750467 2.674234 4.261598 4.684005 4.694747 21 H 2.417141 2.289397 3.872831 4.522295 4.317896 22 O 1.448276 2.043419 2.401498 3.331804 2.578507 23 O 2.302308 2.272336 3.483425 4.340163 3.869824 11 12 13 14 15 11 C 0.000000 12 H 1.089177 0.000000 13 H 1.089057 1.763226 0.000000 14 H 1.090711 1.763045 1.763592 0.000000 15 C 4.587692 5.156566 5.343615 4.563229 0.000000 16 H 4.788330 5.291286 5.647347 4.546296 1.088726 17 H 4.275040 5.036706 4.869269 4.210201 1.090588 18 H 5.605117 6.161853 6.314416 5.635263 1.089101 19 O 4.919988 4.987250 5.835463 5.172572 2.439286 20 O 5.122510 5.096100 6.151273 5.141143 2.894242 21 H 4.456574 4.232431 5.518224 4.502905 3.532030 22 O 3.002602 2.690990 3.951110 3.466546 3.702723 23 O 3.767468 3.317402 4.808617 3.919912 4.180952 16 17 18 19 20 16 H 0.000000 17 H 1.770963 0.000000 18 H 1.770571 1.767559 0.000000 19 O 2.678420 3.387069 2.711725 0.000000 20 O 2.584014 3.865823 3.314150 1.354373 0.000000 21 H 3.235421 4.322267 4.184901 2.001405 1.190682 22 O 3.866847 4.142585 4.501401 2.506865 2.731056 23 O 3.996470 4.774853 4.970301 2.786628 2.335050 21 22 23 21 H 0.000000 22 O 1.961792 0.000000 23 O 1.177849 1.356801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800675 -1.632183 -1.237136 2 1 0 0.174940 -2.506482 -1.066981 3 1 0 0.443350 -1.104716 -2.120103 4 1 0 1.818354 -1.971403 -1.424108 5 6 0 0.786428 -0.726502 -0.018739 6 6 0 -0.558790 -0.007223 0.193141 7 1 0 -0.593388 0.418203 1.196589 8 6 0 -1.798117 -0.846061 -0.052742 9 1 0 -1.684145 -1.788258 0.488027 10 1 0 -1.851967 -1.097852 -1.112934 11 6 0 -3.074183 -0.140454 0.385603 12 1 0 -3.189454 0.810081 -0.133531 13 1 0 -3.948489 -0.752461 0.168620 14 1 0 -3.061289 0.061243 1.457425 15 6 0 1.241199 -1.443291 1.238256 16 1 0 1.375330 -0.733157 2.052531 17 1 0 0.499324 -2.184020 1.538795 18 1 0 2.185661 -1.955789 1.060837 19 8 0 1.764718 0.296745 -0.389110 20 8 0 1.840902 1.296024 0.521913 21 1 0 0.864612 1.943014 0.307473 22 8 0 -0.581795 1.112370 -0.725274 23 8 0 -0.200840 2.249346 -0.090396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538281 1.1813915 0.8662692 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35467 -19.34907 -19.32222 -19.31754 -10.37110 Alpha occ. eigenvalues -- -10.36017 -10.30668 -10.29317 -10.29271 -10.28584 Alpha occ. eigenvalues -- -1.29419 -1.26143 -1.03782 -0.97710 -0.91178 Alpha occ. eigenvalues -- -0.87327 -0.81419 -0.79460 -0.73162 -0.67572 Alpha occ. eigenvalues -- -0.66171 -0.62657 -0.60645 -0.58150 -0.56220 Alpha occ. eigenvalues -- -0.54779 -0.54120 -0.52535 -0.51528 -0.50107 Alpha occ. eigenvalues -- -0.48976 -0.48769 -0.47430 -0.46880 -0.45245 Alpha occ. eigenvalues -- -0.44646 -0.43213 -0.39857 -0.38035 -0.36643 Alpha occ. eigenvalues -- -0.35032 Alpha virt. eigenvalues -- 0.02473 0.03299 0.03447 0.04311 0.05063 Alpha virt. eigenvalues -- 0.05287 0.05832 0.05935 0.06323 0.07360 Alpha virt. eigenvalues -- 0.07653 0.07958 0.08989 0.09909 0.10563 Alpha virt. eigenvalues -- 0.10828 0.11198 0.11517 0.11952 0.12343 Alpha virt. eigenvalues -- 0.12913 0.13091 0.13440 0.13681 0.13947 Alpha virt. eigenvalues -- 0.14368 0.14982 0.15179 0.15232 0.15537 Alpha virt. eigenvalues -- 0.16289 0.16866 0.17237 0.18183 0.18379 Alpha virt. eigenvalues -- 0.18550 0.19817 0.20064 0.20213 0.20749 Alpha virt. eigenvalues -- 0.21444 0.22010 0.22342 0.22859 0.23186 Alpha virt. eigenvalues -- 0.23400 0.24218 0.24625 0.25175 0.25594 Alpha virt. eigenvalues -- 0.25677 0.26286 0.26625 0.27157 0.27798 Alpha virt. eigenvalues -- 0.28178 0.28631 0.29159 0.29536 0.30127 Alpha virt. eigenvalues -- 0.30466 0.31091 0.31305 0.31466 0.32228 Alpha virt. eigenvalues -- 0.32562 0.32915 0.33277 0.34046 0.34614 Alpha virt. eigenvalues -- 0.35130 0.35668 0.36359 0.36539 0.37011 Alpha virt. eigenvalues -- 0.37251 0.37413 0.38129 0.38260 0.38655 Alpha virt. eigenvalues -- 0.39385 0.39799 0.40064 0.40562 0.40703 Alpha virt. eigenvalues -- 0.41154 0.41700 0.42268 0.42625 0.42748 Alpha virt. eigenvalues -- 0.43013 0.43626 0.44160 0.44758 0.44831 Alpha virt. eigenvalues -- 0.45371 0.45689 0.45984 0.46086 0.47166 Alpha virt. eigenvalues -- 0.48031 0.48274 0.48857 0.49232 0.49492 Alpha virt. eigenvalues -- 0.49861 0.50437 0.50974 0.51421 0.51667 Alpha virt. eigenvalues -- 0.51983 0.52422 0.53257 0.53341 0.54127 Alpha virt. eigenvalues -- 0.54303 0.54748 0.55322 0.55766 0.55880 Alpha virt. eigenvalues -- 0.56921 0.57450 0.58203 0.58486 0.59007 Alpha virt. eigenvalues -- 0.60126 0.60474 0.61344 0.61517 0.61955 Alpha virt. eigenvalues -- 0.62429 0.63080 0.63795 0.64268 0.64477 Alpha virt. eigenvalues -- 0.64966 0.65403 0.66117 0.66755 0.67232 Alpha virt. eigenvalues -- 0.68731 0.69508 0.69747 0.70683 0.71483 Alpha virt. eigenvalues -- 0.72440 0.73215 0.73771 0.74405 0.74979 Alpha virt. eigenvalues -- 0.75611 0.75796 0.76596 0.77200 0.78158 Alpha virt. eigenvalues -- 0.78313 0.78625 0.79470 0.79663 0.79785 Alpha virt. eigenvalues -- 0.80944 0.81563 0.82104 0.82477 0.83348 Alpha virt. eigenvalues -- 0.83514 0.85076 0.85242 0.85624 0.86883 Alpha virt. eigenvalues -- 0.87178 0.87509 0.88090 0.88742 0.89676 Alpha virt. eigenvalues -- 0.90325 0.90558 0.90681 0.91241 0.91723 Alpha virt. eigenvalues -- 0.92403 0.92551 0.93140 0.93469 0.94508 Alpha virt. eigenvalues -- 0.94920 0.95423 0.95914 0.96757 0.97510 Alpha virt. eigenvalues -- 0.98203 0.98734 0.98899 0.99485 1.00197 Alpha virt. eigenvalues -- 1.01123 1.01535 1.02725 1.03152 1.03816 Alpha virt. eigenvalues -- 1.04326 1.04423 1.05614 1.05868 1.06351 Alpha virt. eigenvalues -- 1.06921 1.07258 1.08205 1.08796 1.09284 Alpha virt. eigenvalues -- 1.10478 1.10866 1.11204 1.11464 1.12277 Alpha virt. eigenvalues -- 1.12835 1.13569 1.14187 1.14208 1.14777 Alpha virt. eigenvalues -- 1.15175 1.15922 1.17404 1.18364 1.19550 Alpha virt. eigenvalues -- 1.20187 1.21056 1.22037 1.22258 1.22860 Alpha virt. eigenvalues -- 1.23235 1.24316 1.24536 1.25380 1.25794 Alpha virt. eigenvalues -- 1.25891 1.26284 1.27355 1.27827 1.28997 Alpha virt. eigenvalues -- 1.29898 1.29931 1.31201 1.32183 1.32937 Alpha virt. eigenvalues -- 1.33330 1.33801 1.34381 1.36327 1.36681 Alpha virt. eigenvalues -- 1.37322 1.37588 1.38826 1.39029 1.40302 Alpha virt. eigenvalues -- 1.40601 1.41039 1.41790 1.42226 1.42804 Alpha virt. eigenvalues -- 1.44204 1.45320 1.45711 1.46084 1.46865 Alpha virt. eigenvalues -- 1.47415 1.47886 1.48884 1.49438 1.50012 Alpha virt. eigenvalues -- 1.50770 1.51640 1.52295 1.53048 1.53134 Alpha virt. eigenvalues -- 1.53691 1.54578 1.55408 1.55897 1.56203 Alpha virt. eigenvalues -- 1.57082 1.58184 1.58571 1.58959 1.59288 Alpha virt. eigenvalues -- 1.59967 1.60137 1.60572 1.61547 1.62327 Alpha virt. eigenvalues -- 1.62845 1.63619 1.63933 1.64566 1.65638 Alpha virt. eigenvalues -- 1.66130 1.66424 1.67500 1.68128 1.68840 Alpha virt. eigenvalues -- 1.68980 1.70222 1.70576 1.71181 1.71900 Alpha virt. eigenvalues -- 1.73044 1.73439 1.74306 1.75196 1.75597 Alpha virt. eigenvalues -- 1.76965 1.77383 1.77917 1.78857 1.79106 Alpha virt. eigenvalues -- 1.79999 1.80975 1.81756 1.82056 1.83310 Alpha virt. eigenvalues -- 1.83861 1.84330 1.84883 1.85875 1.86951 Alpha virt. eigenvalues -- 1.87079 1.87558 1.89661 1.89806 1.90880 Alpha virt. eigenvalues -- 1.91278 1.92575 1.93258 1.94461 1.95178 Alpha virt. eigenvalues -- 1.96528 1.97325 1.97454 1.98303 1.98613 Alpha virt. eigenvalues -- 1.99255 2.00834 2.01965 2.02574 2.04376 Alpha virt. eigenvalues -- 2.05208 2.05984 2.07594 2.08137 2.09507 Alpha virt. eigenvalues -- 2.09662 2.10416 2.11882 2.12003 2.12990 Alpha virt. eigenvalues -- 2.13525 2.15319 2.15553 2.16529 2.17795 Alpha virt. eigenvalues -- 2.18765 2.19217 2.19924 2.20623 2.21443 Alpha virt. eigenvalues -- 2.21448 2.23502 2.24871 2.25542 2.26539 Alpha virt. eigenvalues -- 2.27319 2.28674 2.29435 2.30878 2.31331 Alpha virt. eigenvalues -- 2.32095 2.33060 2.33741 2.34647 2.35216 Alpha virt. eigenvalues -- 2.37634 2.38453 2.38921 2.40111 2.40632 Alpha virt. eigenvalues -- 2.41195 2.43813 2.44684 2.45288 2.46425 Alpha virt. eigenvalues -- 2.48298 2.49802 2.51432 2.53451 2.53908 Alpha virt. eigenvalues -- 2.54800 2.57772 2.58616 2.58739 2.61310 Alpha virt. eigenvalues -- 2.62949 2.65272 2.65550 2.66745 2.68994 Alpha virt. eigenvalues -- 2.69468 2.72701 2.74206 2.74929 2.76108 Alpha virt. eigenvalues -- 2.79197 2.79584 2.81506 2.83046 2.87281 Alpha virt. eigenvalues -- 2.88928 2.89961 2.91374 2.92740 2.95286 Alpha virt. eigenvalues -- 2.96047 2.98019 2.99028 3.00958 3.03027 Alpha virt. eigenvalues -- 3.04798 3.05821 3.07146 3.08494 3.11106 Alpha virt. eigenvalues -- 3.11623 3.13670 3.16011 3.16814 3.21049 Alpha virt. eigenvalues -- 3.22004 3.23379 3.24004 3.25035 3.25100 Alpha virt. eigenvalues -- 3.27325 3.29918 3.30802 3.31984 3.32636 Alpha virt. eigenvalues -- 3.34743 3.35587 3.37362 3.38773 3.39522 Alpha virt. eigenvalues -- 3.40920 3.41679 3.42685 3.43848 3.45204 Alpha virt. eigenvalues -- 3.45711 3.46666 3.47116 3.49700 3.49872 Alpha virt. eigenvalues -- 3.50984 3.52384 3.53212 3.53266 3.54439 Alpha virt. eigenvalues -- 3.55987 3.57663 3.58659 3.59262 3.60320 Alpha virt. eigenvalues -- 3.61177 3.62275 3.63324 3.63926 3.65467 Alpha virt. eigenvalues -- 3.66081 3.67085 3.67961 3.68996 3.70358 Alpha virt. eigenvalues -- 3.71656 3.71964 3.72806 3.74559 3.75095 Alpha virt. eigenvalues -- 3.76020 3.76318 3.79435 3.79932 3.80709 Alpha virt. eigenvalues -- 3.81298 3.82479 3.82792 3.84343 3.85377 Alpha virt. eigenvalues -- 3.87461 3.88414 3.89420 3.92020 3.92673 Alpha virt. eigenvalues -- 3.92967 3.95608 3.96511 3.97315 3.98851 Alpha virt. eigenvalues -- 4.00365 4.00861 4.02192 4.03066 4.03611 Alpha virt. eigenvalues -- 4.05160 4.05286 4.05882 4.06883 4.07743 Alpha virt. eigenvalues -- 4.08320 4.09304 4.10074 4.11398 4.13823 Alpha virt. eigenvalues -- 4.13899 4.15000 4.17729 4.19466 4.20677 Alpha virt. eigenvalues -- 4.21501 4.22654 4.23735 4.24387 4.27651 Alpha virt. eigenvalues -- 4.28029 4.28439 4.30101 4.30639 4.31207 Alpha virt. eigenvalues -- 4.33735 4.34575 4.35402 4.38229 4.39104 Alpha virt. eigenvalues -- 4.39488 4.42005 4.44227 4.44390 4.45674 Alpha virt. eigenvalues -- 4.47895 4.49164 4.50120 4.50935 4.53181 Alpha virt. eigenvalues -- 4.53763 4.55038 4.56583 4.58819 4.59698 Alpha virt. eigenvalues -- 4.59966 4.60993 4.63103 4.63691 4.64120 Alpha virt. eigenvalues -- 4.66034 4.67068 4.68496 4.69769 4.70360 Alpha virt. eigenvalues -- 4.71630 4.73771 4.75981 4.76250 4.76778 Alpha virt. eigenvalues -- 4.78698 4.80029 4.81258 4.84326 4.84587 Alpha virt. eigenvalues -- 4.86385 4.87516 4.88347 4.91064 4.92438 Alpha virt. eigenvalues -- 4.93589 4.94246 4.96066 4.98250 4.99028 Alpha virt. eigenvalues -- 5.00793 5.01766 5.03341 5.03441 5.07164 Alpha virt. eigenvalues -- 5.07708 5.08435 5.09737 5.10844 5.11652 Alpha virt. eigenvalues -- 5.12551 5.14017 5.18326 5.19156 5.19816 Alpha virt. eigenvalues -- 5.20725 5.22426 5.23224 5.24760 5.25485 Alpha virt. eigenvalues -- 5.27734 5.28346 5.30043 5.30791 5.31672 Alpha virt. eigenvalues -- 5.33113 5.34514 5.38656 5.39851 5.42722 Alpha virt. eigenvalues -- 5.43380 5.44842 5.46695 5.46964 5.50344 Alpha virt. eigenvalues -- 5.52306 5.53685 5.56599 5.57430 5.59336 Alpha virt. eigenvalues -- 5.60772 5.62498 5.68187 5.70558 5.72399 Alpha virt. eigenvalues -- 5.76404 5.77975 5.78733 5.81435 5.84807 Alpha virt. eigenvalues -- 5.86979 5.87993 5.89438 5.92011 5.94919 Alpha virt. eigenvalues -- 5.96488 5.96687 6.00117 6.00792 6.04644 Alpha virt. eigenvalues -- 6.05390 6.08940 6.10917 6.12821 6.16043 Alpha virt. eigenvalues -- 6.18475 6.24529 6.25796 6.29630 6.34365 Alpha virt. eigenvalues -- 6.39188 6.42653 6.46043 6.47862 6.49589 Alpha virt. eigenvalues -- 6.53164 6.55590 6.58440 6.58619 6.60712 Alpha virt. eigenvalues -- 6.62059 6.63942 6.66307 6.67028 6.68476 Alpha virt. eigenvalues -- 6.71591 6.72472 6.76126 6.77498 6.78876 Alpha virt. eigenvalues -- 6.81331 6.88373 6.92621 6.94910 6.96663 Alpha virt. eigenvalues -- 7.02044 7.04276 7.05798 7.09062 7.11324 Alpha virt. eigenvalues -- 7.14388 7.15067 7.15164 7.18018 7.21172 Alpha virt. eigenvalues -- 7.23681 7.25549 7.30476 7.38179 7.42663 Alpha virt. eigenvalues -- 7.45781 7.52566 7.55002 7.59401 7.70073 Alpha virt. eigenvalues -- 7.84439 7.88173 7.93598 8.02769 8.13668 Alpha virt. eigenvalues -- 8.40399 8.50999 8.67876 14.45724 15.08696 Alpha virt. eigenvalues -- 15.80581 15.96010 17.55768 17.86636 18.08336 Alpha virt. eigenvalues -- 18.35902 18.83295 19.77362 Beta occ. eigenvalues -- -19.34926 -19.34383 -19.31315 -19.30866 -10.37109 Beta occ. eigenvalues -- -10.36030 -10.30667 -10.29319 -10.29270 -10.28583 Beta occ. eigenvalues -- -1.27857 -1.24504 -1.02336 -0.95841 -0.90554 Beta occ. eigenvalues -- -0.86878 -0.81370 -0.79126 -0.72861 -0.66984 Beta occ. eigenvalues -- -0.65019 -0.61393 -0.59557 -0.57506 -0.55746 Beta occ. eigenvalues -- -0.53972 -0.52837 -0.51301 -0.50415 -0.49351 Beta occ. eigenvalues -- -0.48651 -0.47559 -0.46350 -0.46009 -0.44634 Beta occ. eigenvalues -- -0.44454 -0.42949 -0.38956 -0.35846 -0.33072 Beta virt. eigenvalues -- -0.08767 0.02472 0.03301 0.03454 0.04308 Beta virt. eigenvalues -- 0.05060 0.05290 0.05861 0.05934 0.06292 Beta virt. eigenvalues -- 0.07356 0.07658 0.07979 0.08981 0.10009 Beta virt. eigenvalues -- 0.10602 0.10866 0.11226 0.11527 0.11956 Beta virt. eigenvalues -- 0.12484 0.13013 0.13136 0.13514 0.13969 Beta virt. eigenvalues -- 0.14040 0.14425 0.15063 0.15214 0.15338 Beta virt. eigenvalues -- 0.15585 0.16375 0.16958 0.17400 0.18228 Beta virt. eigenvalues -- 0.18395 0.18629 0.19912 0.20080 0.20305 Beta virt. eigenvalues -- 0.20878 0.21539 0.22110 0.22543 0.22947 Beta virt. eigenvalues -- 0.23227 0.23437 0.24258 0.24678 0.25199 Beta virt. eigenvalues -- 0.25616 0.25809 0.26299 0.26652 0.27196 Beta virt. eigenvalues -- 0.27882 0.28206 0.28658 0.29218 0.29592 Beta virt. eigenvalues -- 0.30161 0.30523 0.31145 0.31368 0.31521 Beta virt. eigenvalues -- 0.32330 0.32616 0.32932 0.33313 0.34063 Beta virt. eigenvalues -- 0.34625 0.35340 0.35671 0.36395 0.36586 Beta virt. eigenvalues -- 0.37104 0.37295 0.37522 0.38158 0.38299 Beta virt. eigenvalues -- 0.38665 0.39414 0.40039 0.40127 0.40636 Beta virt. eigenvalues -- 0.40721 0.41262 0.41857 0.42326 0.42674 Beta virt. eigenvalues -- 0.42824 0.43076 0.43702 0.44231 0.44790 Beta virt. eigenvalues -- 0.44886 0.45491 0.45832 0.46009 0.46109 Beta virt. eigenvalues -- 0.47229 0.48090 0.48369 0.48884 0.49248 Beta virt. eigenvalues -- 0.49630 0.49870 0.50466 0.51070 0.51485 Beta virt. eigenvalues -- 0.51745 0.52097 0.52449 0.53285 0.53357 Beta virt. eigenvalues -- 0.54150 0.54395 0.54790 0.55344 0.55867 Beta virt. eigenvalues -- 0.55908 0.56957 0.57481 0.58241 0.58567 Beta virt. eigenvalues -- 0.59047 0.60188 0.60527 0.61379 0.61670 Beta virt. eigenvalues -- 0.62001 0.62462 0.63137 0.63851 0.64304 Beta virt. eigenvalues -- 0.64538 0.64995 0.65423 0.66273 0.66832 Beta virt. eigenvalues -- 0.67356 0.68760 0.69545 0.69809 0.70729 Beta virt. eigenvalues -- 0.71530 0.72456 0.73259 0.73828 0.74444 Beta virt. eigenvalues -- 0.75053 0.75639 0.75805 0.76677 0.77241 Beta virt. eigenvalues -- 0.78202 0.78382 0.78704 0.79514 0.79691 Beta virt. eigenvalues -- 0.79831 0.80997 0.81666 0.82137 0.82502 Beta virt. eigenvalues -- 0.83405 0.83532 0.85098 0.85277 0.85671 Beta virt. eigenvalues -- 0.86918 0.87227 0.87545 0.88153 0.88790 Beta virt. eigenvalues -- 0.89702 0.90385 0.90621 0.90739 0.91317 Beta virt. eigenvalues -- 0.91774 0.92430 0.92589 0.93223 0.93490 Beta virt. eigenvalues -- 0.94543 0.95030 0.95480 0.96021 0.96872 Beta virt. eigenvalues -- 0.97617 0.98270 0.98860 0.99032 0.99536 Beta virt. eigenvalues -- 1.00316 1.01186 1.01575 1.02784 1.03296 Beta virt. eigenvalues -- 1.03876 1.04429 1.04508 1.05666 1.05926 Beta virt. eigenvalues -- 1.06386 1.06974 1.07284 1.08237 1.08833 Beta virt. eigenvalues -- 1.09363 1.10521 1.10887 1.11286 1.11514 Beta virt. eigenvalues -- 1.12343 1.12911 1.13613 1.14209 1.14264 Beta virt. eigenvalues -- 1.14817 1.15193 1.16014 1.17459 1.18409 Beta virt. eigenvalues -- 1.19579 1.20227 1.21098 1.22111 1.22307 Beta virt. eigenvalues -- 1.22949 1.23298 1.24421 1.24636 1.25416 Beta virt. eigenvalues -- 1.25889 1.25996 1.26350 1.27397 1.27889 Beta virt. eigenvalues -- 1.29031 1.29928 1.30034 1.31311 1.32235 Beta virt. eigenvalues -- 1.32993 1.33356 1.33866 1.34412 1.36401 Beta virt. eigenvalues -- 1.36720 1.37376 1.37673 1.38902 1.39126 Beta virt. eigenvalues -- 1.40411 1.40716 1.41090 1.41946 1.42271 Beta virt. eigenvalues -- 1.42892 1.44279 1.45393 1.45780 1.46145 Beta virt. eigenvalues -- 1.46904 1.47515 1.47947 1.48931 1.49543 Beta virt. eigenvalues -- 1.50166 1.50870 1.51683 1.52369 1.53119 Beta virt. eigenvalues -- 1.53198 1.53854 1.54662 1.55461 1.55978 Beta virt. eigenvalues -- 1.56268 1.57099 1.58228 1.58643 1.59010 Beta virt. eigenvalues -- 1.59336 1.60002 1.60172 1.60610 1.61610 Beta virt. eigenvalues -- 1.62421 1.62886 1.63699 1.64006 1.64609 Beta virt. eigenvalues -- 1.65677 1.66175 1.66500 1.67537 1.68202 Beta virt. eigenvalues -- 1.68933 1.69148 1.70276 1.70639 1.71306 Beta virt. eigenvalues -- 1.71964 1.73097 1.73523 1.74421 1.75239 Beta virt. eigenvalues -- 1.75703 1.77033 1.77438 1.78012 1.78967 Beta virt. eigenvalues -- 1.79272 1.80132 1.81075 1.81862 1.82324 Beta virt. eigenvalues -- 1.83363 1.83936 1.84471 1.85003 1.86016 Beta virt. eigenvalues -- 1.87028 1.87239 1.87661 1.89743 1.89902 Beta virt. eigenvalues -- 1.91064 1.91351 1.92640 1.93321 1.94549 Beta virt. eigenvalues -- 1.95259 1.96658 1.97394 1.97594 1.98426 Beta virt. eigenvalues -- 1.98727 1.99339 2.00949 2.02088 2.02723 Beta virt. eigenvalues -- 2.04506 2.05286 2.06075 2.07746 2.08254 Beta virt. eigenvalues -- 2.09621 2.09754 2.10544 2.11981 2.12080 Beta virt. eigenvalues -- 2.13073 2.13671 2.15397 2.15661 2.16683 Beta virt. eigenvalues -- 2.17901 2.18898 2.19358 2.20124 2.20773 Beta virt. eigenvalues -- 2.21523 2.21573 2.23607 2.25004 2.25677 Beta virt. eigenvalues -- 2.26883 2.27592 2.28906 2.29613 2.31201 Beta virt. eigenvalues -- 2.31601 2.32310 2.33137 2.33999 2.34850 Beta virt. eigenvalues -- 2.35430 2.37863 2.38730 2.39069 2.40485 Beta virt. eigenvalues -- 2.40832 2.41476 2.44190 2.44863 2.45492 Beta virt. eigenvalues -- 2.46639 2.48484 2.50190 2.51736 2.53692 Beta virt. eigenvalues -- 2.54107 2.55062 2.57940 2.58873 2.59034 Beta virt. eigenvalues -- 2.61586 2.63281 2.65492 2.65938 2.67441 Beta virt. eigenvalues -- 2.69353 2.69760 2.72932 2.74600 2.75251 Beta virt. eigenvalues -- 2.76618 2.79389 2.79961 2.81781 2.83400 Beta virt. eigenvalues -- 2.87650 2.89345 2.90388 2.91782 2.92956 Beta virt. eigenvalues -- 2.95523 2.96458 2.98350 2.99359 3.01279 Beta virt. eigenvalues -- 3.03234 3.04943 3.06122 3.07467 3.08778 Beta virt. eigenvalues -- 3.11395 3.11807 3.13989 3.16158 3.17322 Beta virt. eigenvalues -- 3.21368 3.22357 3.23576 3.24341 3.25209 Beta virt. eigenvalues -- 3.25260 3.27619 3.30151 3.30914 3.32042 Beta virt. eigenvalues -- 3.32823 3.34919 3.35729 3.37733 3.39087 Beta virt. eigenvalues -- 3.39644 3.41035 3.41947 3.42813 3.44023 Beta virt. eigenvalues -- 3.45299 3.45739 3.46929 3.47259 3.49809 Beta virt. eigenvalues -- 3.49962 3.51102 3.52508 3.53291 3.53379 Beta virt. eigenvalues -- 3.54608 3.56040 3.57749 3.58724 3.59319 Beta virt. eigenvalues -- 3.60373 3.61306 3.62305 3.63429 3.63968 Beta virt. eigenvalues -- 3.65608 3.66155 3.67136 3.68023 3.69047 Beta virt. eigenvalues -- 3.70418 3.71717 3.71996 3.72872 3.74596 Beta virt. eigenvalues -- 3.75128 3.76059 3.76354 3.79505 3.80003 Beta virt. eigenvalues -- 3.80779 3.81333 3.82530 3.82837 3.84367 Beta virt. eigenvalues -- 3.85408 3.87500 3.88491 3.89475 3.92046 Beta virt. eigenvalues -- 3.92716 3.93018 3.95642 3.96542 3.97339 Beta virt. eigenvalues -- 3.98903 4.00380 4.00913 4.02205 4.03097 Beta virt. eigenvalues -- 4.03653 4.05210 4.05341 4.05835 4.06929 Beta virt. eigenvalues -- 4.07766 4.08364 4.09359 4.10094 4.11452 Beta virt. eigenvalues -- 4.13898 4.13982 4.15036 4.17819 4.19589 Beta virt. eigenvalues -- 4.20733 4.21548 4.22704 4.23804 4.24499 Beta virt. eigenvalues -- 4.27576 4.28176 4.28501 4.30167 4.30739 Beta virt. eigenvalues -- 4.31302 4.33787 4.34685 4.35482 4.38253 Beta virt. eigenvalues -- 4.39184 4.39503 4.42281 4.44222 4.44625 Beta virt. eigenvalues -- 4.45830 4.48049 4.49428 4.50289 4.51008 Beta virt. eigenvalues -- 4.53334 4.53868 4.55329 4.56657 4.58905 Beta virt. eigenvalues -- 4.59890 4.60032 4.61028 4.63192 4.63859 Beta virt. eigenvalues -- 4.64280 4.66106 4.67246 4.68675 4.69907 Beta virt. eigenvalues -- 4.70828 4.71740 4.73948 4.76202 4.76402 Beta virt. eigenvalues -- 4.76897 4.78860 4.80080 4.81466 4.84434 Beta virt. eigenvalues -- 4.84646 4.86479 4.87765 4.88424 4.91243 Beta virt. eigenvalues -- 4.92720 4.93702 4.94329 4.96242 4.98348 Beta virt. eigenvalues -- 4.99048 5.00911 5.01911 5.03476 5.03532 Beta virt. eigenvalues -- 5.07199 5.07758 5.08490 5.09846 5.10997 Beta virt. eigenvalues -- 5.11736 5.12702 5.14183 5.18416 5.19201 Beta virt. eigenvalues -- 5.19956 5.20791 5.22713 5.23281 5.24811 Beta virt. eigenvalues -- 5.25511 5.27795 5.28481 5.30108 5.30870 Beta virt. eigenvalues -- 5.31706 5.33230 5.34621 5.38796 5.39894 Beta virt. eigenvalues -- 5.42858 5.43442 5.44892 5.46715 5.47014 Beta virt. eigenvalues -- 5.50511 5.52366 5.53767 5.56696 5.57493 Beta virt. eigenvalues -- 5.59401 5.60829 5.62545 5.68328 5.70791 Beta virt. eigenvalues -- 5.73212 5.76877 5.78522 5.79084 5.81750 Beta virt. eigenvalues -- 5.84955 5.87161 5.88330 5.89551 5.92062 Beta virt. eigenvalues -- 5.95166 5.96562 5.96761 6.00233 6.00996 Beta virt. eigenvalues -- 6.04755 6.05602 6.09128 6.11114 6.13167 Beta virt. eigenvalues -- 6.16297 6.19443 6.25441 6.26938 6.30344 Beta virt. eigenvalues -- 6.35332 6.39860 6.43370 6.46923 6.48832 Beta virt. eigenvalues -- 6.49843 6.54136 6.55999 6.58963 6.59639 Beta virt. eigenvalues -- 6.61400 6.62765 6.64428 6.66807 6.67860 Beta virt. eigenvalues -- 6.69143 6.72189 6.73064 6.77062 6.78632 Beta virt. eigenvalues -- 6.79900 6.82511 6.89601 6.94503 6.96770 Beta virt. eigenvalues -- 6.97964 7.03658 7.06135 7.07296 7.10640 Beta virt. eigenvalues -- 7.13284 7.15443 7.16225 7.16713 7.19055 Beta virt. eigenvalues -- 7.22542 7.25216 7.27456 7.32422 7.40090 Beta virt. eigenvalues -- 7.44324 7.47571 7.54222 7.56611 7.60996 Beta virt. eigenvalues -- 7.72033 7.85427 7.89000 7.95009 8.04245 Beta virt. eigenvalues -- 8.15206 8.41040 8.51654 8.69581 14.46923 Beta virt. eigenvalues -- 15.09805 15.81341 15.96812 17.55774 17.86655 Beta virt. eigenvalues -- 18.08347 18.35908 18.83306 19.77366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.835293 0.384448 0.371372 0.511711 -0.547605 -0.220274 2 H 0.384448 0.459579 -0.014114 -0.027848 -0.044794 0.020470 3 H 0.371372 -0.014114 0.456982 -0.031446 0.050148 -0.146891 4 H 0.511711 -0.027848 -0.031446 0.539067 -0.173022 0.013361 5 C -0.547605 -0.044794 0.050148 -0.173022 8.472531 -1.168223 6 C -0.220274 0.020470 -0.146891 0.013361 -1.168223 7.467186 7 H 0.030913 0.018213 0.002318 0.002202 -0.131859 -0.058434 8 C -0.038802 -0.017008 0.005980 0.012875 -0.265392 -0.284537 9 H -0.014191 -0.008672 -0.003528 -0.000883 0.012822 -0.094837 10 H -0.053959 -0.021753 -0.020435 0.008665 -0.101820 -0.152892 11 C 0.002198 0.002524 0.002503 -0.000374 -0.036935 0.055413 12 H 0.001187 -0.000207 0.000785 -0.000142 0.009662 -0.017791 13 H 0.003503 -0.000079 -0.000070 0.000095 -0.005097 -0.005633 14 H 0.001001 -0.000344 0.000734 0.000065 0.009249 -0.007098 15 C -0.119043 -0.044951 0.026051 -0.054418 -0.742271 -0.073646 16 H 0.006368 -0.002129 0.002020 -0.004602 -0.013440 -0.035811 17 H -0.007828 -0.003137 -0.000064 0.002570 -0.052963 -0.034092 18 H -0.028220 -0.002178 0.003324 -0.013949 -0.120164 0.010377 19 O 0.011805 -0.003773 0.003770 0.043542 -0.699799 0.291011 20 O 0.016446 0.001789 -0.006325 -0.003758 -0.147181 0.040533 21 H -0.004840 -0.001428 -0.002524 0.000309 -0.061681 -0.004272 22 O 0.033072 0.006533 0.024654 0.001414 0.013822 -0.251892 23 O -0.002283 0.000880 -0.000563 -0.000703 0.105401 -0.163664 7 8 9 10 11 12 1 C 0.030913 -0.038802 -0.014191 -0.053959 0.002198 0.001187 2 H 0.018213 -0.017008 -0.008672 -0.021753 0.002524 -0.000207 3 H 0.002318 0.005980 -0.003528 -0.020435 0.002503 0.000785 4 H 0.002202 0.012875 -0.000883 0.008665 -0.000374 -0.000142 5 C -0.131859 -0.265392 0.012822 -0.101820 -0.036935 0.009662 6 C -0.058434 -0.284537 -0.094837 -0.152892 0.055413 -0.017791 7 H 0.984965 -0.193767 -0.033292 0.018421 -0.021212 -0.010813 8 C -0.193767 6.503198 0.468580 0.520718 -0.165674 -0.000385 9 H -0.033292 0.468580 0.494809 -0.051051 -0.054712 -0.000198 10 H 0.018421 0.520718 -0.051051 0.754901 -0.096000 -0.008990 11 C -0.021212 -0.165674 -0.054712 -0.096000 6.189110 0.392273 12 H -0.010813 -0.000385 -0.000198 -0.008990 0.392273 0.367852 13 H -0.011194 -0.029733 -0.009001 -0.027273 0.443136 -0.014345 14 H -0.013444 -0.006046 -0.008590 -0.011478 0.402450 0.013557 15 C -0.088711 0.008771 0.017588 0.024940 -0.003038 0.002685 16 H -0.034991 -0.007579 0.000496 -0.002332 -0.000636 0.000232 17 H 0.022356 0.007544 -0.002209 0.013114 -0.001798 0.000344 18 H -0.008356 0.000506 0.001017 -0.000837 0.000583 0.000127 19 O 0.036970 0.007241 -0.004062 0.008989 0.000460 -0.000649 20 O -0.030553 0.001268 0.002395 -0.001873 0.002951 0.000350 21 H 0.001549 0.020753 0.002863 0.002315 0.000232 0.000186 22 O -0.109792 0.074152 -0.005683 0.032042 0.004112 -0.008360 23 O 0.008477 -0.018118 0.005503 -0.014685 0.009151 0.007337 13 14 15 16 17 18 1 C 0.003503 0.001001 -0.119043 0.006368 -0.007828 -0.028220 2 H -0.000079 -0.000344 -0.044951 -0.002129 -0.003137 -0.002178 3 H -0.000070 0.000734 0.026051 0.002020 -0.000064 0.003324 4 H 0.000095 0.000065 -0.054418 -0.004602 0.002570 -0.013949 5 C -0.005097 0.009249 -0.742271 -0.013440 -0.052963 -0.120164 6 C -0.005633 -0.007098 -0.073646 -0.035811 -0.034092 0.010377 7 H -0.011194 -0.013444 -0.088711 -0.034991 0.022356 -0.008356 8 C -0.029733 -0.006046 0.008771 -0.007579 0.007544 0.000506 9 H -0.009001 -0.008590 0.017588 0.000496 -0.002209 0.001017 10 H -0.027273 -0.011478 0.024940 -0.002332 0.013114 -0.000837 11 C 0.443136 0.402450 -0.003038 -0.000636 -0.001798 0.000583 12 H -0.014345 0.013557 0.002685 0.000232 0.000344 0.000127 13 H 0.392637 0.005195 -0.002422 -0.000046 -0.000858 -0.000113 14 H 0.005195 0.358989 -0.000181 0.000450 -0.000735 0.000117 15 C -0.002422 -0.000181 7.063568 0.435134 0.355687 0.544602 16 H -0.000046 0.000450 0.435134 0.406346 -0.024831 0.006314 17 H -0.000858 -0.000735 0.355687 -0.024831 0.418393 -0.018240 18 H -0.000113 0.000117 0.544602 0.006314 -0.018240 0.411184 19 O 0.000217 -0.000184 0.073274 0.000713 -0.001484 0.005049 20 O 0.000522 0.000221 0.005199 -0.003904 -0.003575 0.002033 21 H 0.000017 -0.000266 0.026350 -0.002714 -0.000972 0.002911 22 O 0.000125 0.002323 0.008952 0.000872 0.006586 -0.001703 23 O -0.000500 -0.003801 -0.008246 -0.003515 -0.001400 -0.000019 19 20 21 22 23 1 C 0.011805 0.016446 -0.004840 0.033072 -0.002283 2 H -0.003773 0.001789 -0.001428 0.006533 0.000880 3 H 0.003770 -0.006325 -0.002524 0.024654 -0.000563 4 H 0.043542 -0.003758 0.000309 0.001414 -0.000703 5 C -0.699799 -0.147181 -0.061681 0.013822 0.105401 6 C 0.291011 0.040533 -0.004272 -0.251892 -0.163664 7 H 0.036970 -0.030553 0.001549 -0.109792 0.008477 8 C 0.007241 0.001268 0.020753 0.074152 -0.018118 9 H -0.004062 0.002395 0.002863 -0.005683 0.005503 10 H 0.008989 -0.001873 0.002315 0.032042 -0.014685 11 C 0.000460 0.002951 0.000232 0.004112 0.009151 12 H -0.000649 0.000350 0.000186 -0.008360 0.007337 13 H 0.000217 0.000522 0.000017 0.000125 -0.000500 14 H -0.000184 0.000221 -0.000266 0.002323 -0.003801 15 C 0.073274 0.005199 0.026350 0.008952 -0.008246 16 H 0.000713 -0.003904 -0.002714 0.000872 -0.003515 17 H -0.001484 -0.003575 -0.000972 0.006586 -0.001400 18 H 0.005049 0.002033 0.002911 -0.001703 -0.000019 19 O 8.945970 -0.313411 0.033973 -0.007458 0.030739 20 O -0.313411 9.050324 0.049908 0.045335 -0.229283 21 H 0.033973 0.049908 0.487603 0.023147 0.077214 22 O -0.007458 0.045335 0.023147 8.861436 -0.290695 23 O 0.030739 -0.229283 0.077214 -0.290695 8.967230 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006972 -0.000917 -0.006773 0.004041 -0.056982 0.014617 2 H -0.000917 -0.004081 0.000340 0.001011 -0.005898 -0.000376 3 H -0.006773 0.000340 0.003237 -0.003407 0.015285 -0.002078 4 H 0.004041 0.001011 -0.003407 0.003439 -0.016255 0.002586 5 C -0.056982 -0.005898 0.015285 -0.016255 0.204226 -0.065216 6 C 0.014617 -0.000376 -0.002078 0.002586 -0.065216 0.005301 7 H -0.000251 -0.000465 0.000644 -0.000118 0.012559 -0.016944 8 C 0.001440 0.000805 -0.000580 0.000739 0.004540 0.003524 9 H 0.003545 0.002065 -0.000682 0.000343 -0.020409 0.017457 10 H 0.003227 0.000521 -0.000415 0.000088 0.001620 0.004790 11 C -0.000335 -0.000218 -0.000167 0.000064 0.001915 -0.008503 12 H 0.000141 0.000043 0.000033 -0.000035 -0.001365 0.005039 13 H -0.000333 -0.000075 -0.000042 0.000027 0.002132 -0.006116 14 H -0.000367 -0.000043 -0.000047 0.000008 0.001343 -0.004479 15 C 0.019284 0.005340 -0.002009 0.003585 -0.016835 0.022884 16 H 0.004147 0.000842 -0.000263 0.000388 -0.022427 0.011586 17 H 0.001655 -0.000162 -0.000304 0.000606 -0.009073 0.000059 18 H 0.001411 0.000753 -0.000207 -0.000041 -0.005415 0.001342 19 O 0.006788 0.000682 -0.000853 0.003105 0.005363 -0.025501 20 O 0.002742 -0.000212 -0.000952 0.000487 -0.025274 0.026357 21 H 0.001161 0.000233 0.000199 -0.000022 -0.003191 0.006181 22 O 0.001906 -0.000290 -0.001761 0.000988 -0.041157 0.027180 23 O -0.005335 -0.000437 0.000365 -0.000516 0.054752 -0.032530 7 8 9 10 11 12 1 C -0.000251 0.001440 0.003545 0.003227 -0.000335 0.000141 2 H -0.000465 0.000805 0.002065 0.000521 -0.000218 0.000043 3 H 0.000644 -0.000580 -0.000682 -0.000415 -0.000167 0.000033 4 H -0.000118 0.000739 0.000343 0.000088 0.000064 -0.000035 5 C 0.012559 0.004540 -0.020409 0.001620 0.001915 -0.001365 6 C -0.016944 0.003524 0.017457 0.004790 -0.008503 0.005039 7 H 0.014980 -0.004359 -0.001541 0.001155 -0.000659 0.001014 8 C -0.004359 0.002445 -0.010113 -0.002555 0.005861 -0.001450 9 H -0.001541 -0.010113 0.007494 0.001938 -0.000167 0.001802 10 H 0.001155 -0.002555 0.001938 -0.005973 -0.001497 -0.000734 11 C -0.000659 0.005861 -0.000167 -0.001497 0.000352 -0.000331 12 H 0.001014 -0.001450 0.001802 -0.000734 -0.000331 0.002385 13 H 0.000143 0.001909 -0.003735 0.001246 0.000847 -0.002581 14 H -0.000967 0.001834 -0.001516 0.000122 0.000741 -0.001889 15 C 0.003021 -0.004656 0.002929 -0.001837 0.000149 0.000128 16 H -0.001267 -0.000940 0.001062 -0.000198 0.000225 -0.000006 17 H -0.000770 -0.000548 0.001554 -0.000300 -0.000081 0.000015 18 H -0.000115 0.000124 0.000061 -0.000068 0.000048 -0.000020 19 O -0.000011 0.001140 0.000149 -0.000160 -0.000770 0.000026 20 O -0.000088 0.000706 0.000707 0.000513 0.000845 -0.000193 21 H -0.001722 -0.003866 -0.000091 -0.000430 0.000572 0.000240 22 O -0.001241 0.002997 -0.003355 -0.002739 0.002444 -0.004112 23 O 0.000571 0.002228 0.000272 0.000280 -0.000294 0.001025 13 14 15 16 17 18 1 C -0.000333 -0.000367 0.019284 0.004147 0.001655 0.001411 2 H -0.000075 -0.000043 0.005340 0.000842 -0.000162 0.000753 3 H -0.000042 -0.000047 -0.002009 -0.000263 -0.000304 -0.000207 4 H 0.000027 0.000008 0.003585 0.000388 0.000606 -0.000041 5 C 0.002132 0.001343 -0.016835 -0.022427 -0.009073 -0.005415 6 C -0.006116 -0.004479 0.022884 0.011586 0.000059 0.001342 7 H 0.000143 -0.000967 0.003021 -0.001267 -0.000770 -0.000115 8 C 0.001909 0.001834 -0.004656 -0.000940 -0.000548 0.000124 9 H -0.003735 -0.001516 0.002929 0.001062 0.001554 0.000061 10 H 0.001246 0.000122 -0.001837 -0.000198 -0.000300 -0.000068 11 C 0.000847 0.000741 0.000149 0.000225 -0.000081 0.000048 12 H -0.002581 -0.001889 0.000128 -0.000006 0.000015 -0.000020 13 H 0.003633 0.002110 -0.000167 -0.000005 -0.000045 0.000025 14 H 0.002110 0.001991 -0.000395 -0.000210 -0.000022 0.000013 15 C -0.000167 -0.000395 -0.037649 -0.002040 0.005410 -0.000332 16 H -0.000005 -0.000210 -0.002040 0.004533 0.000828 0.001310 17 H -0.000045 -0.000022 0.005410 0.000828 0.001149 -0.000556 18 H 0.000025 0.000013 -0.000332 0.001310 -0.000556 0.001328 19 O -0.000029 0.000149 -0.007659 0.003310 0.000541 0.002177 20 O 0.000029 -0.000124 0.005898 -0.002656 0.000858 -0.000457 21 H 0.000017 -0.000119 -0.002162 0.000203 -0.000087 -0.000272 22 O 0.002063 0.002611 0.005261 0.000892 0.000193 0.000218 23 O -0.000492 -0.000469 -0.003672 -0.001954 -0.000249 0.000007 19 20 21 22 23 1 C 0.006788 0.002742 0.001161 0.001906 -0.005335 2 H 0.000682 -0.000212 0.000233 -0.000290 -0.000437 3 H -0.000853 -0.000952 0.000199 -0.001761 0.000365 4 H 0.003105 0.000487 -0.000022 0.000988 -0.000516 5 C 0.005363 -0.025274 -0.003191 -0.041157 0.054752 6 C -0.025501 0.026357 0.006181 0.027180 -0.032530 7 H -0.000011 -0.000088 -0.001722 -0.001241 0.000571 8 C 0.001140 0.000706 -0.003866 0.002997 0.002228 9 H 0.000149 0.000707 -0.000091 -0.003355 0.000272 10 H -0.000160 0.000513 -0.000430 -0.002739 0.000280 11 C -0.000770 0.000845 0.000572 0.002444 -0.000294 12 H 0.000026 -0.000193 0.000240 -0.004112 0.001025 13 H -0.000029 0.000029 0.000017 0.002063 -0.000492 14 H 0.000149 -0.000124 -0.000119 0.002611 -0.000469 15 C -0.007659 0.005898 -0.002162 0.005261 -0.003672 16 H 0.003310 -0.002656 0.000203 0.000892 -0.001954 17 H 0.000541 0.000858 -0.000087 0.000193 -0.000249 18 H 0.002177 -0.000457 -0.000272 0.000218 0.000007 19 O 0.280013 -0.080918 -0.008168 -0.032347 0.032897 20 O -0.080918 0.452606 0.032414 0.030571 -0.091700 21 H -0.008168 0.032414 -0.112750 -0.003657 0.022544 22 O -0.032347 0.030571 -0.003657 0.273226 -0.081282 23 O 0.032897 -0.091700 0.022544 -0.081282 0.464700 Mulliken charges and spin densities: 1 2 1 C -1.172273 0.001783 2 H 0.297980 -0.000537 3 H 0.275320 -0.000437 4 H 0.175269 0.001114 5 C 1.638611 0.014238 6 C 0.821637 -0.012840 7 H 0.620035 0.003567 8 C -0.604545 0.001227 9 H 0.284832 -0.000233 10 H 0.181274 -0.001407 11 C -1.126717 0.001041 12 H 0.265302 -0.000825 13 H 0.260922 0.000560 14 H 0.257814 0.000275 15 C -1.455873 -0.005526 16 H 0.277586 -0.002638 17 H 0.327591 0.000672 18 H 0.205634 0.001334 19 O -0.462902 0.179926 20 O -0.479412 0.352159 21 H 0.349367 -0.072772 22 O -0.462996 0.178607 23 O -0.474456 0.360711 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.423704 0.001923 5 C 1.638611 0.014238 6 C 1.441672 -0.009273 8 C -0.138438 -0.000414 11 C -0.342678 0.001052 15 C -0.645062 -0.006157 19 O -0.462902 0.179926 20 O -0.479412 0.352159 22 O -0.462996 0.178607 23 O -0.125089 0.287940 Electronic spatial extent (au): = 1500.6828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7695 Y= -3.9002 Z= 0.9774 Tot= 4.3930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2548 YY= -63.4391 ZZ= -60.8466 XY= -1.3653 XZ= -0.2217 YZ= 1.5158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7413 YY= -0.9256 ZZ= 1.6669 XY= -1.3653 XZ= -0.2217 YZ= 1.5158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6178 YYY= 5.6272 ZZZ= -2.0357 XYY= 5.8633 XXY= -4.0606 XXZ= -1.5605 XZZ= 2.9735 YZZ= 3.5504 YYZ= 1.6367 XYZ= -0.4237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.0370 YYYY= -653.0639 ZZZZ= -277.8837 XXXY= -9.4765 XXXZ= 5.4736 YYYX= 14.0391 YYYZ= 4.4211 ZZZX= 2.0835 ZZZY= 2.1504 XXYY= -271.0796 XXZZ= -215.4428 YYZZ= -154.9930 XXYZ= -1.2580 YYXZ= 0.2392 ZZXY= 1.4498 N-N= 6.280669759107D+02 E-N=-2.513529571383D+03 KE= 5.340589381201D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00129 -1.45322 -0.51855 -0.48474 2 H(1) -0.00028 -1.24252 -0.44336 -0.41446 3 H(1) -0.00002 -0.08122 -0.02898 -0.02709 4 H(1) 0.00011 0.48764 0.17400 0.16266 5 C(13) 0.00228 2.56043 0.91362 0.85407 6 C(13) -0.00133 -1.48969 -0.53156 -0.49691 7 H(1) -0.00007 -0.29290 -0.10451 -0.09770 8 C(13) 0.00008 0.08881 0.03169 0.02962 9 H(1) 0.00014 0.62325 0.22239 0.20789 10 H(1) -0.00008 -0.34204 -0.12205 -0.11409 11 C(13) 0.00049 0.54532 0.19458 0.18190 12 H(1) 0.00003 0.11472 0.04093 0.03827 13 H(1) -0.00002 -0.08673 -0.03095 -0.02893 14 H(1) 0.00006 0.24907 0.08888 0.08308 15 C(13) -0.00201 -2.25718 -0.80542 -0.75291 16 H(1) 0.00008 0.36641 0.13075 0.12222 17 H(1) 0.00014 0.61473 0.21935 0.20505 18 H(1) 0.00048 2.12656 0.75881 0.70934 19 O(17) 0.02650 -16.06377 -5.73195 -5.35830 20 O(17) -0.00711 4.31202 1.53864 1.43834 21 H(1) -0.02494 -111.48007 -39.77886 -37.18575 22 O(17) 0.02691 -16.31114 -5.82022 -5.44081 23 O(17) -0.00366 2.21878 0.79171 0.74010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001767 0.004781 -0.003014 2 Atom -0.001344 0.003279 -0.001935 3 Atom -0.002164 0.001904 0.000260 4 Atom -0.002726 0.004316 -0.001590 5 Atom 0.003371 0.006352 -0.009723 6 Atom -0.000467 0.003883 -0.003416 7 Atom -0.001149 -0.001326 0.002475 8 Atom -0.000329 0.004690 -0.004362 9 Atom -0.000188 0.001822 -0.001634 10 Atom 0.000086 0.002812 -0.002897 11 Atom 0.002680 -0.001168 -0.001512 12 Atom 0.005897 -0.002499 -0.003398 13 Atom 0.001468 -0.000313 -0.001154 14 Atom 0.001536 -0.000953 -0.000583 15 Atom -0.004825 0.002955 0.001869 16 Atom -0.004117 0.002152 0.001965 17 Atom -0.001500 0.002594 -0.001094 18 Atom -0.002429 0.004526 -0.002098 19 Atom 0.249724 -0.121775 -0.127949 20 Atom 0.403666 -0.253612 -0.150054 21 Atom 0.108133 -0.040739 -0.067394 22 Atom 0.878979 -0.446318 -0.432662 23 Atom 1.477401 -0.680886 -0.796515 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001044 0.000305 0.003899 2 Atom 0.001002 0.000462 0.001270 3 Atom 0.000483 0.001285 0.005333 4 Atom -0.000976 -0.000006 0.003721 5 Atom -0.002264 -0.004126 -0.002474 6 Atom 0.005388 -0.002563 -0.006186 7 Atom 0.002770 -0.003681 -0.008553 8 Atom 0.005268 -0.000765 -0.000917 9 Atom 0.002131 -0.000455 -0.001162 10 Atom 0.003781 0.001112 0.001522 11 Atom 0.003131 -0.002023 -0.001031 12 Atom 0.002196 -0.001001 -0.000112 13 Atom 0.001518 -0.000350 -0.000209 14 Atom 0.001694 -0.001980 -0.001010 15 Atom 0.001227 -0.002517 -0.004457 16 Atom 0.001258 -0.000888 -0.006266 17 Atom 0.001306 -0.000363 -0.002085 18 Atom -0.001739 0.000841 -0.003093 19 Atom -0.494873 0.517341 -0.386094 20 Atom -0.819157 0.886430 -0.611313 21 Atom -0.096690 0.068171 -0.022270 22 Atom -0.264650 -0.309846 0.031131 23 Atom -0.592148 -0.262681 0.063311 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.622 -0.222 -0.207 0.0427 -0.3863 0.9214 1 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 0.9907 -0.1028 -0.0890 Bcc 0.0065 0.877 0.313 0.293 0.1291 0.9166 0.3783 Baa -0.0023 -1.224 -0.437 -0.408 -0.2864 -0.1636 0.9440 2 H(1) Bbb -0.0015 -0.803 -0.286 -0.268 0.9357 -0.2595 0.2389 Bcc 0.0038 2.027 0.723 0.676 0.2059 0.9518 0.2274 Baa -0.0045 -2.407 -0.859 -0.803 -0.2859 -0.5998 0.7474 3 H(1) Bbb -0.0021 -1.137 -0.406 -0.379 0.9486 -0.2878 0.1319 Bcc 0.0066 3.544 1.265 1.182 0.1360 0.7466 0.6512 Baa -0.0036 -1.924 -0.687 -0.642 -0.4630 -0.4229 0.7790 4 H(1) Bbb -0.0026 -1.384 -0.494 -0.462 0.8809 -0.1219 0.4574 Bcc 0.0062 3.308 1.181 1.104 -0.0984 0.8979 0.4290 Baa -0.0114 -1.533 -0.547 -0.511 0.2885 0.1679 0.9426 5 C(13) Bbb 0.0039 0.517 0.184 0.172 0.8391 0.4298 -0.3334 Bcc 0.0076 1.017 0.363 0.339 -0.4611 0.8872 -0.0169 Baa -0.0070 -0.939 -0.335 -0.313 -0.1088 0.5315 0.8401 6 C(13) Bbb -0.0036 -0.485 -0.173 -0.162 0.8741 -0.3513 0.3355 Bcc 0.0106 1.424 0.508 0.475 0.4734 0.7708 -0.4263 Baa -0.0082 -4.370 -1.559 -1.458 0.0244 0.7758 0.6305 7 H(1) Bbb -0.0029 -1.537 -0.549 -0.513 0.9354 -0.2402 0.2593 Bcc 0.0111 5.907 2.108 1.970 -0.3526 -0.5835 0.7316 Baa -0.0045 -0.604 -0.216 -0.202 0.2032 -0.0188 0.9790 8 C(13) Bbb -0.0036 -0.486 -0.174 -0.162 0.8217 -0.5405 -0.1809 Bcc 0.0081 1.091 0.389 0.364 0.5325 0.8411 -0.0944 Baa -0.0020 -1.086 -0.388 -0.362 -0.2465 0.4019 0.8819 9 H(1) Bbb -0.0014 -0.764 -0.273 -0.255 0.8234 -0.3931 0.4093 Bcc 0.0035 1.850 0.660 0.617 0.5112 0.8270 -0.2340 Baa -0.0033 -1.763 -0.629 -0.588 -0.1592 -0.1446 0.9766 10 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.8112 -0.5830 0.0459 Bcc 0.0059 3.133 1.118 1.045 0.5627 0.7995 0.2101 Baa -0.0029 -0.393 -0.140 -0.131 -0.5166 0.8477 -0.1205 11 C(13) Bbb -0.0023 -0.304 -0.109 -0.102 0.2162 0.2653 0.9396 Bcc 0.0052 0.698 0.249 0.233 0.8285 0.4593 -0.3203 Baa -0.0035 -1.885 -0.672 -0.629 0.1544 -0.2245 0.9622 12 H(1) Bbb -0.0030 -1.603 -0.572 -0.535 -0.2047 0.9454 0.2534 Bcc 0.0065 3.488 1.245 1.163 0.9666 0.2361 -0.1001 Baa -0.0012 -0.643 -0.229 -0.214 -0.0730 0.3444 0.9360 13 H(1) Bbb -0.0012 -0.629 -0.225 -0.210 -0.5017 0.7984 -0.3329 Bcc 0.0024 1.272 0.454 0.424 0.8620 0.4939 -0.1145 Baa -0.0018 -0.966 -0.345 -0.322 -0.3882 0.9131 0.1249 14 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 0.4799 0.0846 0.8732 Bcc 0.0036 1.910 0.682 0.637 0.7867 0.3990 -0.4710 Baa -0.0057 -0.762 -0.272 -0.254 0.9404 0.0407 0.3378 15 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.2691 0.6964 0.6653 Bcc 0.0075 1.000 0.357 0.334 0.2081 0.7165 -0.6658 Baa -0.0045 -2.405 -0.858 -0.802 0.7635 -0.5132 -0.3921 16 H(1) Bbb -0.0040 -2.135 -0.762 -0.712 0.6347 0.4838 0.6026 Bcc 0.0085 4.540 1.620 1.514 0.1196 0.7089 -0.6951 Baa -0.0022 -1.151 -0.411 -0.384 -0.5112 0.4593 0.7264 17 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.8246 0.0236 0.5653 Bcc 0.0039 2.064 0.737 0.689 0.2425 0.8879 -0.3908 Baa -0.0034 -1.791 -0.639 -0.598 -0.2672 0.3003 0.9156 18 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.9385 0.2965 0.1766 Bcc 0.0062 3.296 1.176 1.099 -0.2185 0.9066 -0.3611 Baa -0.5144 37.219 13.281 12.415 -0.1756 0.5689 0.8035 19 O(17) Bbb -0.4569 33.064 11.798 11.029 0.6879 0.6547 -0.3133 Bcc 0.9713 -70.283 -25.079 -23.444 0.7043 -0.4977 0.5063 Baa -0.8157 59.023 21.061 19.688 0.1040 0.7977 0.5940 20 O(17) Bbb -0.7989 57.811 20.628 19.284 0.7006 0.3652 -0.6131 Bcc 1.6146 -116.834 -41.689 -38.972 0.7059 -0.4800 0.5209 Baa -0.0979 -52.252 -18.645 -17.429 -0.4843 -0.5555 0.6760 21 H(1) Bbb -0.0785 -41.881 -14.944 -13.970 0.1245 0.7210 0.6817 Bcc 0.1764 94.133 33.589 31.399 0.8660 -0.4143 0.2800 Baa -0.5259 38.056 13.579 12.694 0.2784 0.6485 0.7085 22 O(17) Bbb -0.4712 34.099 12.167 11.374 -0.0095 0.7395 -0.6731 Bcc 0.9972 -72.155 -25.747 -24.068 0.9604 -0.1807 -0.2121 Baa -0.8345 60.383 21.546 20.142 0.2696 0.8653 0.4225 23 O(17) Bbb -0.8244 59.655 21.286 19.899 -0.0096 -0.4363 0.8997 Bcc 1.6589 -120.038 -42.833 -40.040 0.9629 -0.2466 -0.1094 --------------------------------------------------------------------------------- 1\1\GINC-NODE230\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\#opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\\ Titel\\0,2\C,0.8131190127,-1.6271664203,-1.2390343881\H,0.1956135123,- 2.5072102074,-1.0684296505\H,0.4500240723,-1.1027869752,-2.1214861008\ H,1.8336664588,-1.9569920387,-1.4271796811\C,0.7918714832,-0.721949125 2,-0.0203945714\C,-0.5596594399,-0.015091519,0.1931046948\H,-0.5970824 765,0.4097568847,1.1966965468\C,-1.7915026803,-0.8652031438,-0.0516630 727\H,-1.6683131091,-1.8064460813,0.4887471156\H,-1.844177844,-1.11722 13823,-1.1118600887\C,-3.0735167143,-0.17143784,0.3882249466\H,-3.1980 594057,0.7781259894,-0.1305470857\H,-3.9424040726,-0.7913861325,0.1720 229778\H,-3.0613247297,0.0301100765,1.4600829216\C,1.2545458933,-1.434 8391536,1.2359328553\H,1.3830298151,-0.7237019128,2.0502419315\H,0.519 8198408,-2.1824150428,1.5370792221\H,2.203478771,-1.9386098893,1.05737 46979\O,1.7603365856,0.3103186721,-0.3915550771\O,1.8283282144,1.31003 44203,0.5196368196\H,0.845914566,1.9480930822,0.3064044955\O,-0.593917 9964,1.1044653932,-0.7250034439\O,-0.222728757,2.2447343457,-0.0902480 65\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.154706\S2=0.757664\S2-1 =0.\S2A=0.750034\RMSD=8.484e-09\RMSF=1.181e-05\Dipole=-0.6816512,-1.54 08795,0.3848942\Quadrupole=-0.532918,-0.707319,1.240237,-1.0124023,-0. 1735029,1.1259815\PG=C01 [X(C6H13O4)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 7 days 6 hours 44 minutes 35.6 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 09:40:01 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-ts05.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.8131190127,-1.6271664203,-1.2390343881 H,0,0.1956135123,-2.5072102074,-1.0684296505 H,0,0.4500240723,-1.1027869752,-2.1214861008 H,0,1.8336664588,-1.9569920387,-1.4271796811 C,0,0.7918714832,-0.7219491252,-0.0203945714 C,0,-0.5596594399,-0.015091519,0.1931046948 H,0,-0.5970824765,0.4097568847,1.1966965468 C,0,-1.7915026803,-0.8652031438,-0.0516630727 H,0,-1.6683131091,-1.8064460813,0.4887471156 H,0,-1.844177844,-1.1172213823,-1.1118600887 C,0,-3.0735167143,-0.17143784,0.3882249466 H,0,-3.1980594057,0.7781259894,-0.1305470857 H,0,-3.9424040726,-0.7913861325,0.1720229778 H,0,-3.0613247297,0.0301100765,1.4600829216 C,0,1.2545458933,-1.4348391536,1.2359328553 H,0,1.3830298151,-0.7237019128,2.0502419315 H,0,0.5198198408,-2.1824150428,1.5370792221 H,0,2.203478771,-1.9386098893,1.0573746979 O,0,1.7603365856,0.3103186721,-0.3915550771 O,0,1.8283282144,1.3100344203,0.5196368196 H,0,0.845914566,1.9480930822,0.3064044955 O,0,-0.5939179964,1.1044653932,-0.7250034439 O,0,-0.222728757,2.2447343457,-0.090248065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5182 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5401 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5168 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4633 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5166 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4483 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.091 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5226 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3544 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.1907 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.1778 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3568 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0995 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2927 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.3834 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5652 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0221 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.415 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.4042 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.3551 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.9905 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.6283 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.9892 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8624 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.6651 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.6679 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 106.7189 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8192 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 106.3465 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 108.167 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.1535 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.9979 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.4491 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.6881 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.1603 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.2026 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.8491 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.7955 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 111.0199 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0894 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9534 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.011 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.3964 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.2056 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3273 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7063 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.78 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3723 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.5375 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 103.5119 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 160.7094 calculate D2E/DX2 analytically ! ! A40 A(6,22,23) 110.2804 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 101.1923 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.5226 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 57.231 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 174.8061 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.5921 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.3457 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -64.0792 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.4004 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -61.846 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 55.7291 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 165.8154 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 40.9804 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,22) -79.3872 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 37.6853 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -87.1496 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 152.4828 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -82.5342 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 152.6309 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 32.2633 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 170.76 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -69.1438 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 50.4934 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.5516 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.5447 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.1818 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 57.9667 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 178.0629 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -62.2999 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 174.8331 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 55.5259 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -65.8166 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 49.093 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -66.5333 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 170.9577 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -75.6623 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 168.7114 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 46.2023 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 168.6716 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) 53.0453 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -69.4637 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -97.0837 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 19.9347 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 137.8469 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.2221 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 178.225 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -61.758 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 178.9396 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -61.0575 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 58.9595 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.6049 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 56.398 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 176.415 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -76.3343 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) 17.266 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) 0.6633 calculate D2E/DX2 analytically ! ! D55 D(6,22,23,21) 57.3149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813119 -1.627166 -1.239034 2 1 0 0.195614 -2.507210 -1.068430 3 1 0 0.450024 -1.102787 -2.121486 4 1 0 1.833666 -1.956992 -1.427180 5 6 0 0.791871 -0.721949 -0.020395 6 6 0 -0.559659 -0.015092 0.193105 7 1 0 -0.597082 0.409757 1.196697 8 6 0 -1.791503 -0.865203 -0.051663 9 1 0 -1.668313 -1.806446 0.488747 10 1 0 -1.844178 -1.117221 -1.111860 11 6 0 -3.073517 -0.171438 0.388225 12 1 0 -3.198059 0.778126 -0.130547 13 1 0 -3.942404 -0.791386 0.172023 14 1 0 -3.061325 0.030110 1.460083 15 6 0 1.254546 -1.434839 1.235933 16 1 0 1.383030 -0.723702 2.050242 17 1 0 0.519820 -2.182415 1.537079 18 1 0 2.203479 -1.938610 1.057375 19 8 0 1.760337 0.310319 -0.391555 20 8 0 1.828328 1.310034 0.519637 21 1 0 0.845915 1.948093 0.306404 22 8 0 -0.593918 1.104465 -0.725003 23 8 0 -0.222729 2.244734 -0.090248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088529 0.000000 3 H 1.088822 1.773713 0.000000 4 H 1.088899 1.764840 1.768105 0.000000 5 C 1.518207 2.154312 2.162518 2.142361 0.000000 6 C 2.556233 2.893538 2.749522 3.481998 1.540086 7 H 3.474264 3.777282 3.794016 4.288912 2.165932 8 C 2.962177 2.771035 3.060238 4.028139 2.587532 9 H 3.029006 2.527863 3.434502 3.994659 2.736397 10 H 2.708772 2.468745 2.506574 3.785654 2.880329 11 C 4.457921 4.273744 4.425088 5.528503 3.925718 12 H 4.806634 4.815607 4.561818 5.872001 4.264025 13 H 5.030369 4.648222 4.964935 6.105659 4.738693 14 H 5.004310 4.841386 5.142049 6.020448 4.195775 15 C 2.521371 2.753435 3.468397 2.774922 1.516786 16 H 3.458379 3.783777 4.291564 3.717061 2.153371 17 H 2.846249 2.645615 3.815176 3.250206 2.152370 18 H 2.702516 2.978905 3.725367 2.511993 2.152785 19 O 2.317173 3.293173 2.589681 2.493711 1.463305 20 O 3.570815 4.445117 3.833661 3.803102 2.344106 21 H 3.895117 4.707737 3.919088 4.385277 2.690510 22 O 3.115412 3.712883 2.812817 3.969728 2.398474 23 O 4.169449 4.869582 3.972962 4.865249 3.136161 6 7 8 9 10 6 C 0.000000 7 H 1.090456 0.000000 8 C 1.516588 2.147222 0.000000 9 H 2.127315 2.561305 1.092317 0.000000 10 H 2.137197 3.035843 1.091011 1.751543 0.000000 11 C 2.526261 2.669108 1.522620 2.158229 2.157785 12 H 2.774004 2.943187 2.164522 3.066539 2.527511 13 H 3.470740 3.699172 2.163761 2.510408 2.481346 14 H 2.804569 2.507188 2.167812 2.501382 3.068014 15 C 2.528738 2.613925 3.355712 3.039652 3.900654 16 H 2.779412 2.436004 3.809945 3.594620 4.535264 17 H 2.769266 2.843007 3.098606 2.455255 3.706751 18 H 3.475891 3.657510 4.282761 3.915556 4.665167 19 O 2.414560 2.844267 3.756719 4.124471 3.943252 20 O 2.750467 2.674234 4.261598 4.684005 4.694747 21 H 2.417141 2.289397 3.872831 4.522295 4.317896 22 O 1.448276 2.043419 2.401498 3.331804 2.578507 23 O 2.302308 2.272336 3.483425 4.340163 3.869824 11 12 13 14 15 11 C 0.000000 12 H 1.089177 0.000000 13 H 1.089057 1.763226 0.000000 14 H 1.090711 1.763045 1.763592 0.000000 15 C 4.587692 5.156566 5.343615 4.563229 0.000000 16 H 4.788330 5.291286 5.647347 4.546296 1.088726 17 H 4.275040 5.036706 4.869269 4.210201 1.090588 18 H 5.605117 6.161853 6.314416 5.635263 1.089101 19 O 4.919988 4.987250 5.835463 5.172572 2.439286 20 O 5.122510 5.096100 6.151273 5.141143 2.894242 21 H 4.456574 4.232431 5.518224 4.502905 3.532030 22 O 3.002602 2.690990 3.951110 3.466546 3.702723 23 O 3.767468 3.317402 4.808617 3.919912 4.180952 16 17 18 19 20 16 H 0.000000 17 H 1.770963 0.000000 18 H 1.770571 1.767559 0.000000 19 O 2.678420 3.387069 2.711725 0.000000 20 O 2.584014 3.865823 3.314150 1.354373 0.000000 21 H 3.235421 4.322267 4.184901 2.001405 1.190682 22 O 3.866847 4.142585 4.501401 2.506865 2.731056 23 O 3.996470 4.774853 4.970301 2.786628 2.335050 21 22 23 21 H 0.000000 22 O 1.961792 0.000000 23 O 1.177849 1.356801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800675 -1.632183 -1.237136 2 1 0 0.174940 -2.506482 -1.066981 3 1 0 0.443350 -1.104716 -2.120103 4 1 0 1.818354 -1.971403 -1.424108 5 6 0 0.786428 -0.726502 -0.018739 6 6 0 -0.558790 -0.007223 0.193141 7 1 0 -0.593388 0.418203 1.196589 8 6 0 -1.798117 -0.846061 -0.052742 9 1 0 -1.684145 -1.788258 0.488027 10 1 0 -1.851967 -1.097852 -1.112934 11 6 0 -3.074183 -0.140454 0.385603 12 1 0 -3.189454 0.810081 -0.133531 13 1 0 -3.948489 -0.752461 0.168620 14 1 0 -3.061289 0.061243 1.457425 15 6 0 1.241199 -1.443291 1.238256 16 1 0 1.375330 -0.733157 2.052531 17 1 0 0.499324 -2.184020 1.538795 18 1 0 2.185661 -1.955789 1.060837 19 8 0 1.764718 0.296745 -0.389110 20 8 0 1.840902 1.296024 0.521913 21 1 0 0.864612 1.943014 0.307473 22 8 0 -0.581795 1.112370 -0.725274 23 8 0 -0.200840 2.249346 -0.090396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538281 1.1813915 0.8662692 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.0829995463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 628.0669759107 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts05.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 = 0.7577 S= 0.5038 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) = -537.154706016 A.U. after 2 cycles NFock= 2 Conv=0.13D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.10984138D+03 **** Warning!!: The largest beta MO coefficient is 0.10978843D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.14D+02 6.67D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 2.33D+01 6.70D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D+00 2.38D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-02 1.66D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 4.10D-04 2.21D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 7.31D-06 2.35D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 9.75D-08 1.94D-05. 48 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-09 2.04D-06. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.47D-12 1.92D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-13 2.01D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.54D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 543 with 72 vectors. Isotropic polarizability for W= 0.000000 105.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35467 -19.34907 -19.32222 -19.31753 -10.37110 Alpha occ. eigenvalues -- -10.36017 -10.30668 -10.29317 -10.29271 -10.28584 Alpha occ. eigenvalues -- -1.29419 -1.26143 -1.03782 -0.97710 -0.91178 Alpha occ. eigenvalues -- -0.87327 -0.81419 -0.79460 -0.73162 -0.67572 Alpha occ. eigenvalues -- -0.66171 -0.62657 -0.60645 -0.58150 -0.56220 Alpha occ. eigenvalues -- -0.54779 -0.54120 -0.52535 -0.51528 -0.50107 Alpha occ. eigenvalues -- -0.48976 -0.48769 -0.47430 -0.46880 -0.45245 Alpha occ. eigenvalues -- -0.44646 -0.43213 -0.39857 -0.38035 -0.36643 Alpha occ. eigenvalues -- -0.35032 Alpha virt. eigenvalues -- 0.02473 0.03299 0.03447 0.04311 0.05063 Alpha virt. eigenvalues -- 0.05287 0.05832 0.05935 0.06323 0.07360 Alpha virt. eigenvalues -- 0.07653 0.07958 0.08989 0.09909 0.10563 Alpha virt. eigenvalues -- 0.10828 0.11198 0.11517 0.11952 0.12343 Alpha virt. eigenvalues -- 0.12913 0.13091 0.13440 0.13681 0.13947 Alpha virt. eigenvalues -- 0.14368 0.14982 0.15179 0.15232 0.15537 Alpha virt. eigenvalues -- 0.16289 0.16866 0.17237 0.18183 0.18379 Alpha virt. eigenvalues -- 0.18550 0.19817 0.20064 0.20213 0.20749 Alpha virt. eigenvalues -- 0.21444 0.22010 0.22342 0.22859 0.23186 Alpha virt. eigenvalues -- 0.23400 0.24218 0.24625 0.25175 0.25594 Alpha virt. eigenvalues -- 0.25677 0.26286 0.26625 0.27157 0.27798 Alpha virt. eigenvalues -- 0.28178 0.28631 0.29159 0.29536 0.30127 Alpha virt. eigenvalues -- 0.30466 0.31091 0.31305 0.31466 0.32228 Alpha virt. eigenvalues -- 0.32562 0.32915 0.33277 0.34046 0.34614 Alpha virt. eigenvalues -- 0.35130 0.35668 0.36359 0.36539 0.37011 Alpha virt. eigenvalues -- 0.37251 0.37413 0.38129 0.38260 0.38655 Alpha virt. eigenvalues -- 0.39385 0.39799 0.40064 0.40562 0.40703 Alpha virt. eigenvalues -- 0.41154 0.41700 0.42268 0.42625 0.42748 Alpha virt. eigenvalues -- 0.43013 0.43626 0.44160 0.44758 0.44831 Alpha virt. eigenvalues -- 0.45371 0.45689 0.45984 0.46086 0.47166 Alpha virt. eigenvalues -- 0.48031 0.48274 0.48857 0.49232 0.49492 Alpha virt. eigenvalues -- 0.49861 0.50437 0.50974 0.51421 0.51667 Alpha virt. eigenvalues -- 0.51983 0.52422 0.53257 0.53341 0.54127 Alpha virt. eigenvalues -- 0.54303 0.54748 0.55322 0.55766 0.55880 Alpha virt. eigenvalues -- 0.56921 0.57450 0.58203 0.58486 0.59007 Alpha virt. eigenvalues -- 0.60126 0.60474 0.61344 0.61517 0.61955 Alpha virt. eigenvalues -- 0.62429 0.63080 0.63795 0.64268 0.64477 Alpha virt. eigenvalues -- 0.64966 0.65403 0.66117 0.66755 0.67232 Alpha virt. eigenvalues -- 0.68731 0.69508 0.69747 0.70683 0.71483 Alpha virt. eigenvalues -- 0.72440 0.73215 0.73771 0.74405 0.74979 Alpha virt. eigenvalues -- 0.75611 0.75796 0.76596 0.77200 0.78158 Alpha virt. eigenvalues -- 0.78313 0.78625 0.79470 0.79663 0.79785 Alpha virt. eigenvalues -- 0.80944 0.81563 0.82104 0.82477 0.83348 Alpha virt. eigenvalues -- 0.83514 0.85076 0.85242 0.85624 0.86883 Alpha virt. eigenvalues -- 0.87178 0.87509 0.88090 0.88742 0.89676 Alpha virt. eigenvalues -- 0.90325 0.90558 0.90681 0.91241 0.91723 Alpha virt. eigenvalues -- 0.92403 0.92551 0.93140 0.93469 0.94508 Alpha virt. eigenvalues -- 0.94920 0.95423 0.95914 0.96757 0.97510 Alpha virt. eigenvalues -- 0.98203 0.98734 0.98899 0.99485 1.00197 Alpha virt. eigenvalues -- 1.01123 1.01535 1.02725 1.03152 1.03816 Alpha virt. eigenvalues -- 1.04326 1.04423 1.05614 1.05868 1.06351 Alpha virt. eigenvalues -- 1.06921 1.07258 1.08205 1.08796 1.09284 Alpha virt. eigenvalues -- 1.10478 1.10866 1.11204 1.11464 1.12277 Alpha virt. eigenvalues -- 1.12835 1.13569 1.14187 1.14208 1.14777 Alpha virt. eigenvalues -- 1.15175 1.15922 1.17404 1.18364 1.19550 Alpha virt. eigenvalues -- 1.20187 1.21056 1.22037 1.22258 1.22860 Alpha virt. eigenvalues -- 1.23235 1.24316 1.24536 1.25380 1.25794 Alpha virt. eigenvalues -- 1.25891 1.26284 1.27355 1.27827 1.28997 Alpha virt. eigenvalues -- 1.29898 1.29931 1.31201 1.32183 1.32937 Alpha virt. eigenvalues -- 1.33330 1.33801 1.34381 1.36327 1.36681 Alpha virt. eigenvalues -- 1.37322 1.37588 1.38826 1.39029 1.40302 Alpha virt. eigenvalues -- 1.40601 1.41039 1.41790 1.42226 1.42804 Alpha virt. eigenvalues -- 1.44204 1.45320 1.45711 1.46084 1.46865 Alpha virt. eigenvalues -- 1.47415 1.47886 1.48884 1.49438 1.50012 Alpha virt. eigenvalues -- 1.50770 1.51640 1.52295 1.53048 1.53134 Alpha virt. eigenvalues -- 1.53691 1.54578 1.55408 1.55897 1.56203 Alpha virt. eigenvalues -- 1.57082 1.58184 1.58571 1.58959 1.59288 Alpha virt. eigenvalues -- 1.59967 1.60137 1.60572 1.61547 1.62327 Alpha virt. eigenvalues -- 1.62845 1.63619 1.63933 1.64566 1.65638 Alpha virt. eigenvalues -- 1.66130 1.66424 1.67500 1.68128 1.68840 Alpha virt. eigenvalues -- 1.68980 1.70222 1.70576 1.71181 1.71900 Alpha virt. eigenvalues -- 1.73044 1.73439 1.74306 1.75196 1.75597 Alpha virt. eigenvalues -- 1.76965 1.77383 1.77917 1.78857 1.79106 Alpha virt. eigenvalues -- 1.79999 1.80975 1.81756 1.82056 1.83310 Alpha virt. eigenvalues -- 1.83861 1.84330 1.84883 1.85875 1.86951 Alpha virt. eigenvalues -- 1.87079 1.87558 1.89661 1.89806 1.90880 Alpha virt. eigenvalues -- 1.91278 1.92575 1.93258 1.94461 1.95178 Alpha virt. eigenvalues -- 1.96528 1.97325 1.97454 1.98303 1.98613 Alpha virt. eigenvalues -- 1.99255 2.00834 2.01965 2.02574 2.04376 Alpha virt. eigenvalues -- 2.05208 2.05984 2.07594 2.08137 2.09507 Alpha virt. eigenvalues -- 2.09662 2.10416 2.11882 2.12003 2.12990 Alpha virt. eigenvalues -- 2.13525 2.15319 2.15553 2.16529 2.17795 Alpha virt. eigenvalues -- 2.18765 2.19217 2.19924 2.20623 2.21443 Alpha virt. eigenvalues -- 2.21448 2.23502 2.24871 2.25542 2.26539 Alpha virt. eigenvalues -- 2.27319 2.28674 2.29435 2.30878 2.31331 Alpha virt. eigenvalues -- 2.32096 2.33060 2.33741 2.34647 2.35216 Alpha virt. eigenvalues -- 2.37634 2.38453 2.38921 2.40111 2.40632 Alpha virt. eigenvalues -- 2.41195 2.43813 2.44684 2.45288 2.46425 Alpha virt. eigenvalues -- 2.48298 2.49802 2.51432 2.53451 2.53908 Alpha virt. eigenvalues -- 2.54800 2.57772 2.58616 2.58739 2.61310 Alpha virt. eigenvalues -- 2.62949 2.65272 2.65550 2.66745 2.68994 Alpha virt. eigenvalues -- 2.69468 2.72701 2.74206 2.74929 2.76108 Alpha virt. eigenvalues -- 2.79197 2.79584 2.81506 2.83046 2.87281 Alpha virt. eigenvalues -- 2.88928 2.89961 2.91374 2.92740 2.95286 Alpha virt. eigenvalues -- 2.96047 2.98019 2.99028 3.00958 3.03027 Alpha virt. eigenvalues -- 3.04798 3.05821 3.07146 3.08494 3.11106 Alpha virt. eigenvalues -- 3.11623 3.13670 3.16011 3.16814 3.21049 Alpha virt. eigenvalues -- 3.22004 3.23379 3.24004 3.25035 3.25100 Alpha virt. eigenvalues -- 3.27325 3.29918 3.30802 3.31984 3.32636 Alpha virt. eigenvalues -- 3.34743 3.35587 3.37362 3.38773 3.39522 Alpha virt. eigenvalues -- 3.40920 3.41679 3.42685 3.43848 3.45204 Alpha virt. eigenvalues -- 3.45711 3.46666 3.47116 3.49700 3.49872 Alpha virt. eigenvalues -- 3.50984 3.52384 3.53212 3.53266 3.54439 Alpha virt. eigenvalues -- 3.55987 3.57663 3.58659 3.59262 3.60320 Alpha virt. eigenvalues -- 3.61177 3.62275 3.63324 3.63926 3.65467 Alpha virt. eigenvalues -- 3.66081 3.67085 3.67961 3.68996 3.70358 Alpha virt. eigenvalues -- 3.71656 3.71964 3.72806 3.74559 3.75095 Alpha virt. eigenvalues -- 3.76020 3.76318 3.79435 3.79932 3.80709 Alpha virt. eigenvalues -- 3.81298 3.82479 3.82792 3.84343 3.85377 Alpha virt. eigenvalues -- 3.87461 3.88414 3.89420 3.92020 3.92673 Alpha virt. eigenvalues -- 3.92967 3.95608 3.96511 3.97315 3.98851 Alpha virt. eigenvalues -- 4.00365 4.00861 4.02192 4.03066 4.03611 Alpha virt. eigenvalues -- 4.05160 4.05286 4.05882 4.06883 4.07743 Alpha virt. eigenvalues -- 4.08320 4.09304 4.10074 4.11398 4.13823 Alpha virt. eigenvalues -- 4.13899 4.15000 4.17729 4.19466 4.20677 Alpha virt. eigenvalues -- 4.21501 4.22654 4.23735 4.24387 4.27651 Alpha virt. eigenvalues -- 4.28029 4.28439 4.30101 4.30639 4.31207 Alpha virt. eigenvalues -- 4.33735 4.34575 4.35402 4.38229 4.39104 Alpha virt. eigenvalues -- 4.39488 4.42005 4.44227 4.44390 4.45674 Alpha virt. eigenvalues -- 4.47895 4.49164 4.50120 4.50935 4.53181 Alpha virt. eigenvalues -- 4.53763 4.55038 4.56583 4.58819 4.59698 Alpha virt. eigenvalues -- 4.59966 4.60993 4.63103 4.63691 4.64120 Alpha virt. eigenvalues -- 4.66034 4.67068 4.68496 4.69769 4.70360 Alpha virt. eigenvalues -- 4.71630 4.73771 4.75981 4.76250 4.76778 Alpha virt. eigenvalues -- 4.78698 4.80029 4.81258 4.84326 4.84587 Alpha virt. eigenvalues -- 4.86385 4.87516 4.88347 4.91064 4.92438 Alpha virt. eigenvalues -- 4.93589 4.94246 4.96066 4.98250 4.99028 Alpha virt. eigenvalues -- 5.00793 5.01766 5.03341 5.03441 5.07164 Alpha virt. eigenvalues -- 5.07708 5.08435 5.09737 5.10844 5.11652 Alpha virt. eigenvalues -- 5.12551 5.14017 5.18326 5.19156 5.19816 Alpha virt. eigenvalues -- 5.20725 5.22426 5.23224 5.24760 5.25485 Alpha virt. eigenvalues -- 5.27734 5.28346 5.30043 5.30791 5.31672 Alpha virt. eigenvalues -- 5.33113 5.34514 5.38656 5.39851 5.42722 Alpha virt. eigenvalues -- 5.43380 5.44842 5.46695 5.46964 5.50344 Alpha virt. eigenvalues -- 5.52306 5.53685 5.56599 5.57430 5.59336 Alpha virt. eigenvalues -- 5.60772 5.62498 5.68187 5.70558 5.72399 Alpha virt. eigenvalues -- 5.76404 5.77975 5.78733 5.81435 5.84807 Alpha virt. eigenvalues -- 5.86979 5.87993 5.89438 5.92011 5.94919 Alpha virt. eigenvalues -- 5.96488 5.96687 6.00117 6.00792 6.04644 Alpha virt. eigenvalues -- 6.05390 6.08940 6.10917 6.12821 6.16043 Alpha virt. eigenvalues -- 6.18475 6.24529 6.25796 6.29630 6.34365 Alpha virt. eigenvalues -- 6.39188 6.42653 6.46043 6.47862 6.49589 Alpha virt. eigenvalues -- 6.53164 6.55590 6.58440 6.58619 6.60712 Alpha virt. eigenvalues -- 6.62059 6.63942 6.66307 6.67028 6.68476 Alpha virt. eigenvalues -- 6.71591 6.72472 6.76126 6.77498 6.78876 Alpha virt. eigenvalues -- 6.81331 6.88373 6.92621 6.94910 6.96663 Alpha virt. eigenvalues -- 7.02044 7.04276 7.05798 7.09062 7.11324 Alpha virt. eigenvalues -- 7.14388 7.15067 7.15164 7.18018 7.21172 Alpha virt. eigenvalues -- 7.23681 7.25549 7.30476 7.38179 7.42663 Alpha virt. eigenvalues -- 7.45781 7.52566 7.55002 7.59401 7.70073 Alpha virt. eigenvalues -- 7.84439 7.88173 7.93598 8.02769 8.13668 Alpha virt. eigenvalues -- 8.40399 8.50999 8.67876 14.45724 15.08696 Alpha virt. eigenvalues -- 15.80581 15.96010 17.55768 17.86636 18.08336 Alpha virt. eigenvalues -- 18.35902 18.83295 19.77362 Beta occ. eigenvalues -- -19.34926 -19.34383 -19.31315 -19.30866 -10.37109 Beta occ. eigenvalues -- -10.36030 -10.30667 -10.29319 -10.29270 -10.28583 Beta occ. eigenvalues -- -1.27857 -1.24504 -1.02336 -0.95841 -0.90554 Beta occ. eigenvalues -- -0.86878 -0.81370 -0.79126 -0.72861 -0.66984 Beta occ. eigenvalues -- -0.65019 -0.61393 -0.59557 -0.57506 -0.55746 Beta occ. eigenvalues -- -0.53972 -0.52837 -0.51301 -0.50415 -0.49351 Beta occ. eigenvalues -- -0.48651 -0.47559 -0.46350 -0.46009 -0.44634 Beta occ. eigenvalues -- -0.44454 -0.42949 -0.38956 -0.35846 -0.33072 Beta virt. eigenvalues -- -0.08767 0.02472 0.03301 0.03454 0.04308 Beta virt. eigenvalues -- 0.05060 0.05290 0.05861 0.05934 0.06292 Beta virt. eigenvalues -- 0.07356 0.07658 0.07979 0.08981 0.10009 Beta virt. eigenvalues -- 0.10602 0.10866 0.11226 0.11527 0.11956 Beta virt. eigenvalues -- 0.12484 0.13013 0.13136 0.13514 0.13969 Beta virt. eigenvalues -- 0.14040 0.14425 0.15063 0.15214 0.15338 Beta virt. eigenvalues -- 0.15585 0.16375 0.16958 0.17400 0.18228 Beta virt. eigenvalues -- 0.18395 0.18629 0.19912 0.20080 0.20305 Beta virt. eigenvalues -- 0.20878 0.21539 0.22110 0.22543 0.22947 Beta virt. eigenvalues -- 0.23227 0.23437 0.24258 0.24678 0.25199 Beta virt. eigenvalues -- 0.25616 0.25809 0.26299 0.26652 0.27196 Beta virt. eigenvalues -- 0.27882 0.28206 0.28658 0.29218 0.29592 Beta virt. eigenvalues -- 0.30161 0.30523 0.31145 0.31368 0.31521 Beta virt. eigenvalues -- 0.32330 0.32616 0.32932 0.33313 0.34063 Beta virt. eigenvalues -- 0.34625 0.35340 0.35671 0.36395 0.36586 Beta virt. eigenvalues -- 0.37104 0.37295 0.37522 0.38158 0.38299 Beta virt. eigenvalues -- 0.38665 0.39414 0.40039 0.40127 0.40636 Beta virt. eigenvalues -- 0.40721 0.41262 0.41857 0.42326 0.42674 Beta virt. eigenvalues -- 0.42824 0.43076 0.43702 0.44231 0.44790 Beta virt. eigenvalues -- 0.44886 0.45491 0.45832 0.46009 0.46109 Beta virt. eigenvalues -- 0.47229 0.48090 0.48369 0.48884 0.49248 Beta virt. eigenvalues -- 0.49630 0.49870 0.50466 0.51070 0.51485 Beta virt. eigenvalues -- 0.51745 0.52097 0.52449 0.53285 0.53357 Beta virt. eigenvalues -- 0.54150 0.54395 0.54790 0.55344 0.55867 Beta virt. eigenvalues -- 0.55908 0.56957 0.57481 0.58241 0.58567 Beta virt. eigenvalues -- 0.59047 0.60188 0.60527 0.61379 0.61670 Beta virt. eigenvalues -- 0.62001 0.62462 0.63137 0.63852 0.64304 Beta virt. eigenvalues -- 0.64538 0.64995 0.65423 0.66273 0.66832 Beta virt. eigenvalues -- 0.67356 0.68760 0.69545 0.69809 0.70729 Beta virt. eigenvalues -- 0.71530 0.72456 0.73259 0.73828 0.74444 Beta virt. eigenvalues -- 0.75053 0.75639 0.75805 0.76677 0.77241 Beta virt. eigenvalues -- 0.78202 0.78382 0.78704 0.79514 0.79691 Beta virt. eigenvalues -- 0.79831 0.80997 0.81666 0.82137 0.82502 Beta virt. eigenvalues -- 0.83405 0.83532 0.85098 0.85277 0.85671 Beta virt. eigenvalues -- 0.86918 0.87227 0.87545 0.88153 0.88790 Beta virt. eigenvalues -- 0.89702 0.90385 0.90621 0.90739 0.91317 Beta virt. eigenvalues -- 0.91774 0.92430 0.92589 0.93223 0.93490 Beta virt. eigenvalues -- 0.94543 0.95030 0.95480 0.96021 0.96872 Beta virt. eigenvalues -- 0.97617 0.98270 0.98860 0.99032 0.99536 Beta virt. eigenvalues -- 1.00316 1.01186 1.01575 1.02784 1.03296 Beta virt. eigenvalues -- 1.03876 1.04429 1.04508 1.05666 1.05926 Beta virt. eigenvalues -- 1.06386 1.06974 1.07284 1.08237 1.08833 Beta virt. eigenvalues -- 1.09363 1.10521 1.10887 1.11286 1.11514 Beta virt. eigenvalues -- 1.12343 1.12911 1.13613 1.14209 1.14264 Beta virt. eigenvalues -- 1.14817 1.15193 1.16014 1.17459 1.18409 Beta virt. eigenvalues -- 1.19579 1.20227 1.21098 1.22111 1.22307 Beta virt. eigenvalues -- 1.22949 1.23298 1.24421 1.24636 1.25416 Beta virt. eigenvalues -- 1.25889 1.25996 1.26350 1.27397 1.27889 Beta virt. eigenvalues -- 1.29031 1.29928 1.30034 1.31311 1.32235 Beta virt. eigenvalues -- 1.32993 1.33356 1.33866 1.34412 1.36401 Beta virt. eigenvalues -- 1.36720 1.37376 1.37673 1.38902 1.39126 Beta virt. eigenvalues -- 1.40411 1.40716 1.41090 1.41946 1.42271 Beta virt. eigenvalues -- 1.42892 1.44279 1.45393 1.45780 1.46145 Beta virt. eigenvalues -- 1.46904 1.47515 1.47947 1.48931 1.49543 Beta virt. eigenvalues -- 1.50166 1.50870 1.51683 1.52369 1.53119 Beta virt. eigenvalues -- 1.53198 1.53854 1.54662 1.55461 1.55978 Beta virt. eigenvalues -- 1.56268 1.57099 1.58228 1.58643 1.59010 Beta virt. eigenvalues -- 1.59336 1.60002 1.60172 1.60610 1.61610 Beta virt. eigenvalues -- 1.62421 1.62886 1.63699 1.64006 1.64609 Beta virt. eigenvalues -- 1.65677 1.66175 1.66500 1.67537 1.68202 Beta virt. eigenvalues -- 1.68933 1.69148 1.70276 1.70639 1.71306 Beta virt. eigenvalues -- 1.71964 1.73097 1.73523 1.74421 1.75239 Beta virt. eigenvalues -- 1.75703 1.77033 1.77438 1.78012 1.78967 Beta virt. eigenvalues -- 1.79272 1.80132 1.81075 1.81862 1.82324 Beta virt. eigenvalues -- 1.83363 1.83936 1.84471 1.85003 1.86016 Beta virt. eigenvalues -- 1.87028 1.87239 1.87661 1.89743 1.89902 Beta virt. eigenvalues -- 1.91064 1.91351 1.92640 1.93321 1.94549 Beta virt. eigenvalues -- 1.95259 1.96658 1.97394 1.97594 1.98426 Beta virt. eigenvalues -- 1.98727 1.99339 2.00949 2.02088 2.02723 Beta virt. eigenvalues -- 2.04506 2.05286 2.06075 2.07746 2.08254 Beta virt. eigenvalues -- 2.09621 2.09754 2.10544 2.11981 2.12080 Beta virt. eigenvalues -- 2.13073 2.13671 2.15397 2.15661 2.16683 Beta virt. eigenvalues -- 2.17901 2.18898 2.19358 2.20124 2.20773 Beta virt. eigenvalues -- 2.21523 2.21573 2.23607 2.25004 2.25677 Beta virt. eigenvalues -- 2.26883 2.27592 2.28906 2.29613 2.31201 Beta virt. eigenvalues -- 2.31601 2.32310 2.33137 2.33999 2.34850 Beta virt. eigenvalues -- 2.35430 2.37863 2.38730 2.39069 2.40485 Beta virt. eigenvalues -- 2.40832 2.41476 2.44190 2.44863 2.45492 Beta virt. eigenvalues -- 2.46639 2.48484 2.50190 2.51736 2.53692 Beta virt. eigenvalues -- 2.54107 2.55062 2.57940 2.58873 2.59034 Beta virt. eigenvalues -- 2.61586 2.63281 2.65492 2.65938 2.67441 Beta virt. eigenvalues -- 2.69353 2.69760 2.72932 2.74600 2.75251 Beta virt. eigenvalues -- 2.76618 2.79389 2.79961 2.81781 2.83400 Beta virt. eigenvalues -- 2.87650 2.89345 2.90388 2.91782 2.92956 Beta virt. eigenvalues -- 2.95523 2.96458 2.98350 2.99359 3.01279 Beta virt. eigenvalues -- 3.03234 3.04943 3.06122 3.07467 3.08778 Beta virt. eigenvalues -- 3.11395 3.11807 3.13989 3.16158 3.17322 Beta virt. eigenvalues -- 3.21368 3.22357 3.23576 3.24341 3.25209 Beta virt. eigenvalues -- 3.25260 3.27619 3.30151 3.30914 3.32042 Beta virt. eigenvalues -- 3.32823 3.34919 3.35729 3.37733 3.39087 Beta virt. eigenvalues -- 3.39644 3.41035 3.41947 3.42813 3.44023 Beta virt. eigenvalues -- 3.45299 3.45739 3.46929 3.47259 3.49809 Beta virt. eigenvalues -- 3.49962 3.51102 3.52508 3.53291 3.53379 Beta virt. eigenvalues -- 3.54608 3.56040 3.57749 3.58724 3.59319 Beta virt. eigenvalues -- 3.60373 3.61306 3.62305 3.63429 3.63968 Beta virt. eigenvalues -- 3.65608 3.66155 3.67136 3.68023 3.69047 Beta virt. eigenvalues -- 3.70418 3.71717 3.71996 3.72872 3.74596 Beta virt. eigenvalues -- 3.75128 3.76059 3.76354 3.79505 3.80003 Beta virt. eigenvalues -- 3.80779 3.81333 3.82530 3.82837 3.84367 Beta virt. eigenvalues -- 3.85408 3.87500 3.88491 3.89475 3.92046 Beta virt. eigenvalues -- 3.92716 3.93018 3.95642 3.96542 3.97339 Beta virt. eigenvalues -- 3.98903 4.00380 4.00913 4.02205 4.03097 Beta virt. eigenvalues -- 4.03653 4.05210 4.05341 4.05835 4.06929 Beta virt. eigenvalues -- 4.07766 4.08364 4.09359 4.10094 4.11452 Beta virt. eigenvalues -- 4.13898 4.13982 4.15036 4.17819 4.19589 Beta virt. eigenvalues -- 4.20733 4.21548 4.22704 4.23804 4.24499 Beta virt. eigenvalues -- 4.27576 4.28176 4.28501 4.30167 4.30739 Beta virt. eigenvalues -- 4.31302 4.33787 4.34685 4.35482 4.38253 Beta virt. eigenvalues -- 4.39184 4.39503 4.42281 4.44222 4.44625 Beta virt. eigenvalues -- 4.45830 4.48049 4.49428 4.50289 4.51008 Beta virt. eigenvalues -- 4.53334 4.53868 4.55329 4.56657 4.58905 Beta virt. eigenvalues -- 4.59890 4.60032 4.61028 4.63192 4.63859 Beta virt. eigenvalues -- 4.64280 4.66106 4.67246 4.68675 4.69907 Beta virt. eigenvalues -- 4.70828 4.71740 4.73948 4.76202 4.76402 Beta virt. eigenvalues -- 4.76897 4.78860 4.80080 4.81466 4.84434 Beta virt. eigenvalues -- 4.84646 4.86479 4.87765 4.88424 4.91243 Beta virt. eigenvalues -- 4.92720 4.93702 4.94329 4.96242 4.98348 Beta virt. eigenvalues -- 4.99048 5.00911 5.01911 5.03476 5.03532 Beta virt. eigenvalues -- 5.07199 5.07758 5.08490 5.09846 5.10997 Beta virt. eigenvalues -- 5.11736 5.12702 5.14183 5.18416 5.19201 Beta virt. eigenvalues -- 5.19956 5.20791 5.22713 5.23281 5.24811 Beta virt. eigenvalues -- 5.25511 5.27795 5.28481 5.30108 5.30870 Beta virt. eigenvalues -- 5.31706 5.33230 5.34621 5.38796 5.39894 Beta virt. eigenvalues -- 5.42858 5.43442 5.44892 5.46715 5.47014 Beta virt. eigenvalues -- 5.50511 5.52366 5.53767 5.56696 5.57493 Beta virt. eigenvalues -- 5.59401 5.60829 5.62545 5.68328 5.70791 Beta virt. eigenvalues -- 5.73212 5.76877 5.78522 5.79084 5.81750 Beta virt. eigenvalues -- 5.84955 5.87161 5.88330 5.89551 5.92062 Beta virt. eigenvalues -- 5.95166 5.96562 5.96761 6.00233 6.00996 Beta virt. eigenvalues -- 6.04755 6.05602 6.09128 6.11114 6.13167 Beta virt. eigenvalues -- 6.16297 6.19443 6.25441 6.26938 6.30344 Beta virt. eigenvalues -- 6.35332 6.39860 6.43370 6.46923 6.48832 Beta virt. eigenvalues -- 6.49843 6.54136 6.55999 6.58963 6.59639 Beta virt. eigenvalues -- 6.61400 6.62765 6.64428 6.66807 6.67860 Beta virt. eigenvalues -- 6.69143 6.72189 6.73064 6.77062 6.78632 Beta virt. eigenvalues -- 6.79900 6.82511 6.89601 6.94503 6.96770 Beta virt. eigenvalues -- 6.97964 7.03658 7.06135 7.07296 7.10640 Beta virt. eigenvalues -- 7.13284 7.15443 7.16225 7.16713 7.19055 Beta virt. eigenvalues -- 7.22542 7.25216 7.27456 7.32422 7.40090 Beta virt. eigenvalues -- 7.44324 7.47571 7.54222 7.56611 7.60996 Beta virt. eigenvalues -- 7.72033 7.85427 7.89000 7.95009 8.04245 Beta virt. eigenvalues -- 8.15206 8.41040 8.51654 8.69581 14.46923 Beta virt. eigenvalues -- 15.09805 15.81341 15.96812 17.55774 17.86655 Beta virt. eigenvalues -- 18.08347 18.35908 18.83306 19.77366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.835294 0.384448 0.371372 0.511711 -0.547604 -0.220275 2 H 0.384448 0.459579 -0.014114 -0.027848 -0.044794 0.020470 3 H 0.371372 -0.014114 0.456982 -0.031446 0.050149 -0.146891 4 H 0.511711 -0.027848 -0.031446 0.539068 -0.173022 0.013361 5 C -0.547604 -0.044794 0.050149 -0.173022 8.472529 -1.168222 6 C -0.220275 0.020470 -0.146891 0.013361 -1.168222 7.467186 7 H 0.030913 0.018213 0.002318 0.002202 -0.131860 -0.058433 8 C -0.038802 -0.017008 0.005980 0.012875 -0.265392 -0.284537 9 H -0.014191 -0.008672 -0.003528 -0.000883 0.012822 -0.094837 10 H -0.053959 -0.021753 -0.020435 0.008666 -0.101820 -0.152892 11 C 0.002198 0.002524 0.002503 -0.000374 -0.036935 0.055413 12 H 0.001187 -0.000207 0.000785 -0.000142 0.009662 -0.017791 13 H 0.003503 -0.000079 -0.000070 0.000095 -0.005097 -0.005633 14 H 0.001001 -0.000344 0.000734 0.000065 0.009249 -0.007098 15 C -0.119043 -0.044951 0.026051 -0.054418 -0.742270 -0.073647 16 H 0.006368 -0.002129 0.002020 -0.004602 -0.013440 -0.035811 17 H -0.007828 -0.003137 -0.000064 0.002570 -0.052963 -0.034092 18 H -0.028220 -0.002178 0.003324 -0.013949 -0.120164 0.010377 19 O 0.011805 -0.003773 0.003769 0.043542 -0.699798 0.291010 20 O 0.016446 0.001789 -0.006325 -0.003758 -0.147182 0.040533 21 H -0.004841 -0.001428 -0.002524 0.000309 -0.061681 -0.004272 22 O 0.033072 0.006533 0.024654 0.001414 0.013822 -0.251892 23 O -0.002283 0.000880 -0.000563 -0.000703 0.105401 -0.163664 7 8 9 10 11 12 1 C 0.030913 -0.038802 -0.014191 -0.053959 0.002198 0.001187 2 H 0.018213 -0.017008 -0.008672 -0.021753 0.002524 -0.000207 3 H 0.002318 0.005980 -0.003528 -0.020435 0.002503 0.000785 4 H 0.002202 0.012875 -0.000883 0.008666 -0.000374 -0.000142 5 C -0.131860 -0.265392 0.012822 -0.101820 -0.036935 0.009662 6 C -0.058433 -0.284537 -0.094837 -0.152892 0.055413 -0.017791 7 H 0.984965 -0.193767 -0.033292 0.018421 -0.021212 -0.010813 8 C -0.193767 6.503199 0.468580 0.520718 -0.165675 -0.000385 9 H -0.033292 0.468580 0.494809 -0.051050 -0.054712 -0.000198 10 H 0.018421 0.520718 -0.051050 0.754901 -0.096001 -0.008991 11 C -0.021212 -0.165675 -0.054712 -0.096001 6.189111 0.392273 12 H -0.010813 -0.000385 -0.000198 -0.008991 0.392273 0.367852 13 H -0.011194 -0.029733 -0.009001 -0.027274 0.443136 -0.014345 14 H -0.013444 -0.006046 -0.008590 -0.011478 0.402450 0.013557 15 C -0.088711 0.008771 0.017588 0.024940 -0.003037 0.002685 16 H -0.034991 -0.007579 0.000496 -0.002332 -0.000636 0.000232 17 H 0.022356 0.007544 -0.002209 0.013114 -0.001798 0.000344 18 H -0.008356 0.000506 0.001017 -0.000837 0.000583 0.000127 19 O 0.036969 0.007241 -0.004061 0.008989 0.000460 -0.000649 20 O -0.030553 0.001268 0.002395 -0.001873 0.002951 0.000350 21 H 0.001549 0.020753 0.002863 0.002315 0.000232 0.000186 22 O -0.109792 0.074151 -0.005683 0.032042 0.004112 -0.008360 23 O 0.008477 -0.018118 0.005503 -0.014685 0.009151 0.007337 13 14 15 16 17 18 1 C 0.003503 0.001001 -0.119043 0.006368 -0.007828 -0.028220 2 H -0.000079 -0.000344 -0.044951 -0.002129 -0.003137 -0.002178 3 H -0.000070 0.000734 0.026051 0.002020 -0.000064 0.003324 4 H 0.000095 0.000065 -0.054418 -0.004602 0.002570 -0.013949 5 C -0.005097 0.009249 -0.742270 -0.013440 -0.052963 -0.120164 6 C -0.005633 -0.007098 -0.073647 -0.035811 -0.034092 0.010377 7 H -0.011194 -0.013444 -0.088711 -0.034991 0.022356 -0.008356 8 C -0.029733 -0.006046 0.008771 -0.007579 0.007544 0.000506 9 H -0.009001 -0.008590 0.017588 0.000496 -0.002209 0.001017 10 H -0.027274 -0.011478 0.024940 -0.002332 0.013114 -0.000837 11 C 0.443136 0.402450 -0.003037 -0.000636 -0.001798 0.000583 12 H -0.014345 0.013557 0.002685 0.000232 0.000344 0.000127 13 H 0.392637 0.005195 -0.002422 -0.000046 -0.000858 -0.000113 14 H 0.005195 0.358989 -0.000181 0.000450 -0.000735 0.000117 15 C -0.002422 -0.000181 7.063567 0.435134 0.355688 0.544602 16 H -0.000046 0.000450 0.435134 0.406346 -0.024831 0.006314 17 H -0.000858 -0.000735 0.355688 -0.024831 0.418393 -0.018240 18 H -0.000113 0.000117 0.544602 0.006314 -0.018240 0.411184 19 O 0.000217 -0.000184 0.073274 0.000713 -0.001484 0.005049 20 O 0.000522 0.000221 0.005199 -0.003904 -0.003575 0.002033 21 H 0.000017 -0.000266 0.026350 -0.002714 -0.000972 0.002911 22 O 0.000124 0.002323 0.008952 0.000872 0.006586 -0.001703 23 O -0.000500 -0.003801 -0.008246 -0.003515 -0.001400 -0.000019 19 20 21 22 23 1 C 0.011805 0.016446 -0.004841 0.033072 -0.002283 2 H -0.003773 0.001789 -0.001428 0.006533 0.000880 3 H 0.003769 -0.006325 -0.002524 0.024654 -0.000563 4 H 0.043542 -0.003758 0.000309 0.001414 -0.000703 5 C -0.699798 -0.147182 -0.061681 0.013822 0.105401 6 C 0.291010 0.040533 -0.004272 -0.251892 -0.163664 7 H 0.036969 -0.030553 0.001549 -0.109792 0.008477 8 C 0.007241 0.001268 0.020753 0.074151 -0.018118 9 H -0.004061 0.002395 0.002863 -0.005683 0.005503 10 H 0.008989 -0.001873 0.002315 0.032042 -0.014685 11 C 0.000460 0.002951 0.000232 0.004112 0.009151 12 H -0.000649 0.000350 0.000186 -0.008360 0.007337 13 H 0.000217 0.000522 0.000017 0.000124 -0.000500 14 H -0.000184 0.000221 -0.000266 0.002323 -0.003801 15 C 0.073274 0.005199 0.026350 0.008952 -0.008246 16 H 0.000713 -0.003904 -0.002714 0.000872 -0.003515 17 H -0.001484 -0.003575 -0.000972 0.006586 -0.001400 18 H 0.005049 0.002033 0.002911 -0.001703 -0.000019 19 O 8.945970 -0.313411 0.033973 -0.007458 0.030740 20 O -0.313411 9.050324 0.049909 0.045335 -0.229283 21 H 0.033973 0.049909 0.487603 0.023147 0.077213 22 O -0.007458 0.045335 0.023147 8.861436 -0.290695 23 O 0.030740 -0.229283 0.077213 -0.290695 8.967230 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006972 -0.000917 -0.006773 0.004041 -0.056982 0.014617 2 H -0.000917 -0.004081 0.000341 0.001011 -0.005898 -0.000376 3 H -0.006773 0.000341 0.003237 -0.003407 0.015285 -0.002078 4 H 0.004041 0.001011 -0.003407 0.003439 -0.016255 0.002586 5 C -0.056982 -0.005898 0.015285 -0.016255 0.204225 -0.065216 6 C 0.014617 -0.000376 -0.002078 0.002586 -0.065216 0.005300 7 H -0.000251 -0.000465 0.000644 -0.000118 0.012559 -0.016944 8 C 0.001440 0.000805 -0.000580 0.000739 0.004540 0.003524 9 H 0.003545 0.002065 -0.000682 0.000343 -0.020409 0.017457 10 H 0.003227 0.000521 -0.000415 0.000088 0.001620 0.004790 11 C -0.000335 -0.000218 -0.000167 0.000064 0.001915 -0.008503 12 H 0.000141 0.000043 0.000033 -0.000035 -0.001365 0.005039 13 H -0.000333 -0.000075 -0.000042 0.000027 0.002132 -0.006116 14 H -0.000367 -0.000043 -0.000047 0.000008 0.001343 -0.004479 15 C 0.019284 0.005340 -0.002009 0.003585 -0.016835 0.022884 16 H 0.004147 0.000842 -0.000263 0.000388 -0.022427 0.011586 17 H 0.001655 -0.000162 -0.000304 0.000606 -0.009073 0.000059 18 H 0.001411 0.000753 -0.000207 -0.000041 -0.005415 0.001342 19 O 0.006788 0.000682 -0.000853 0.003105 0.005363 -0.025501 20 O 0.002742 -0.000212 -0.000952 0.000487 -0.025274 0.026357 21 H 0.001161 0.000233 0.000199 -0.000022 -0.003191 0.006181 22 O 0.001906 -0.000290 -0.001761 0.000988 -0.041157 0.027180 23 O -0.005335 -0.000437 0.000365 -0.000516 0.054752 -0.032530 7 8 9 10 11 12 1 C -0.000251 0.001440 0.003545 0.003227 -0.000335 0.000141 2 H -0.000465 0.000805 0.002065 0.000521 -0.000218 0.000043 3 H 0.000644 -0.000580 -0.000682 -0.000415 -0.000167 0.000033 4 H -0.000118 0.000739 0.000343 0.000088 0.000064 -0.000035 5 C 0.012559 0.004540 -0.020409 0.001620 0.001915 -0.001365 6 C -0.016944 0.003524 0.017457 0.004790 -0.008503 0.005039 7 H 0.014980 -0.004359 -0.001541 0.001155 -0.000659 0.001014 8 C -0.004359 0.002445 -0.010113 -0.002555 0.005861 -0.001450 9 H -0.001541 -0.010113 0.007494 0.001938 -0.000167 0.001802 10 H 0.001155 -0.002555 0.001938 -0.005973 -0.001497 -0.000734 11 C -0.000659 0.005861 -0.000167 -0.001497 0.000352 -0.000331 12 H 0.001014 -0.001450 0.001802 -0.000734 -0.000331 0.002385 13 H 0.000143 0.001909 -0.003735 0.001246 0.000847 -0.002581 14 H -0.000967 0.001834 -0.001516 0.000122 0.000741 -0.001889 15 C 0.003020 -0.004656 0.002929 -0.001837 0.000149 0.000128 16 H -0.001267 -0.000940 0.001062 -0.000198 0.000225 -0.000006 17 H -0.000770 -0.000548 0.001554 -0.000300 -0.000081 0.000015 18 H -0.000115 0.000124 0.000061 -0.000068 0.000048 -0.000020 19 O -0.000011 0.001140 0.000149 -0.000160 -0.000770 0.000026 20 O -0.000088 0.000706 0.000707 0.000513 0.000845 -0.000193 21 H -0.001722 -0.003866 -0.000091 -0.000430 0.000572 0.000240 22 O -0.001241 0.002997 -0.003355 -0.002739 0.002444 -0.004112 23 O 0.000571 0.002228 0.000272 0.000280 -0.000294 0.001025 13 14 15 16 17 18 1 C -0.000333 -0.000367 0.019284 0.004147 0.001655 0.001411 2 H -0.000075 -0.000043 0.005340 0.000842 -0.000162 0.000753 3 H -0.000042 -0.000047 -0.002009 -0.000263 -0.000304 -0.000207 4 H 0.000027 0.000008 0.003585 0.000388 0.000606 -0.000041 5 C 0.002132 0.001343 -0.016835 -0.022427 -0.009073 -0.005415 6 C -0.006116 -0.004479 0.022884 0.011586 0.000059 0.001342 7 H 0.000143 -0.000967 0.003020 -0.001267 -0.000770 -0.000115 8 C 0.001909 0.001834 -0.004656 -0.000940 -0.000548 0.000124 9 H -0.003735 -0.001516 0.002929 0.001062 0.001554 0.000061 10 H 0.001246 0.000122 -0.001837 -0.000198 -0.000300 -0.000068 11 C 0.000847 0.000741 0.000149 0.000225 -0.000081 0.000048 12 H -0.002581 -0.001889 0.000128 -0.000006 0.000015 -0.000020 13 H 0.003633 0.002110 -0.000167 -0.000005 -0.000045 0.000025 14 H 0.002110 0.001991 -0.000395 -0.000210 -0.000022 0.000013 15 C -0.000167 -0.000395 -0.037649 -0.002040 0.005410 -0.000332 16 H -0.000005 -0.000210 -0.002040 0.004533 0.000828 0.001310 17 H -0.000045 -0.000022 0.005410 0.000828 0.001149 -0.000556 18 H 0.000025 0.000013 -0.000332 0.001310 -0.000556 0.001328 19 O -0.000029 0.000149 -0.007659 0.003310 0.000541 0.002177 20 O 0.000029 -0.000124 0.005898 -0.002656 0.000858 -0.000457 21 H 0.000017 -0.000119 -0.002162 0.000203 -0.000087 -0.000272 22 O 0.002063 0.002611 0.005261 0.000892 0.000193 0.000218 23 O -0.000492 -0.000469 -0.003672 -0.001954 -0.000249 0.000007 19 20 21 22 23 1 C 0.006788 0.002742 0.001161 0.001906 -0.005335 2 H 0.000682 -0.000212 0.000233 -0.000290 -0.000437 3 H -0.000853 -0.000952 0.000199 -0.001761 0.000365 4 H 0.003105 0.000487 -0.000022 0.000988 -0.000516 5 C 0.005363 -0.025274 -0.003191 -0.041157 0.054752 6 C -0.025501 0.026357 0.006181 0.027180 -0.032530 7 H -0.000011 -0.000088 -0.001722 -0.001241 0.000571 8 C 0.001140 0.000706 -0.003866 0.002997 0.002228 9 H 0.000149 0.000707 -0.000091 -0.003355 0.000272 10 H -0.000160 0.000513 -0.000430 -0.002739 0.000280 11 C -0.000770 0.000845 0.000572 0.002444 -0.000294 12 H 0.000026 -0.000193 0.000240 -0.004112 0.001025 13 H -0.000029 0.000029 0.000017 0.002063 -0.000492 14 H 0.000149 -0.000124 -0.000119 0.002611 -0.000469 15 C -0.007659 0.005898 -0.002162 0.005261 -0.003672 16 H 0.003310 -0.002656 0.000203 0.000892 -0.001954 17 H 0.000541 0.000858 -0.000087 0.000193 -0.000249 18 H 0.002177 -0.000457 -0.000272 0.000218 0.000007 19 O 0.280013 -0.080918 -0.008168 -0.032347 0.032897 20 O -0.080918 0.452605 0.032414 0.030571 -0.091700 21 H -0.008168 0.032414 -0.112750 -0.003657 0.022544 22 O -0.032347 0.030571 -0.003657 0.273226 -0.081282 23 O 0.032897 -0.091700 0.022544 -0.081282 0.464700 Mulliken charges and spin densities: 1 2 1 C -1.172273 0.001783 2 H 0.297980 -0.000537 3 H 0.275320 -0.000437 4 H 0.175269 0.001114 5 C 1.638612 0.014238 6 C 0.821638 -0.012840 7 H 0.620035 0.003567 8 C -0.604544 0.001227 9 H 0.284832 -0.000233 10 H 0.181274 -0.001407 11 C -1.126718 0.001041 12 H 0.265302 -0.000825 13 H 0.260922 0.000560 14 H 0.257814 0.000275 15 C -1.455873 -0.005526 16 H 0.277586 -0.002638 17 H 0.327590 0.000672 18 H 0.205634 0.001334 19 O -0.462903 0.179926 20 O -0.479413 0.352158 21 H 0.349367 -0.072771 22 O -0.462996 0.178607 23 O -0.474456 0.360711 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.423704 0.001923 5 C 1.638612 0.014238 6 C 1.441673 -0.009273 8 C -0.138438 -0.000414 11 C -0.342679 0.001052 15 C -0.645063 -0.006157 19 O -0.462903 0.179926 20 O -0.479413 0.352158 22 O -0.462996 0.178607 23 O -0.125089 0.287940 APT charges: 1 1 C -0.005880 2 H 0.011715 3 H 0.012930 4 H 0.018953 5 C 0.316986 6 C 0.193692 7 H -0.011089 8 C 0.107867 9 H -0.026744 10 H -0.014248 11 C 0.056257 12 H 0.018268 13 H -0.015951 14 H -0.014302 15 C 0.010326 16 H 0.014219 17 H 0.003440 18 H 0.016664 19 O -0.301184 20 O 0.162275 21 H -0.499721 22 O -0.245639 23 O 0.191166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037718 5 C 0.316986 6 C 0.182604 8 C 0.066875 11 C 0.044271 15 C 0.044649 19 O -0.301184 20 O 0.162275 22 O -0.245639 23 O -0.308554 Electronic spatial extent (au): = 1500.6828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7695 Y= -3.9002 Z= 0.9774 Tot= 4.3930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2548 YY= -63.4391 ZZ= -60.8466 XY= -1.3653 XZ= -0.2217 YZ= 1.5158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7413 YY= -0.9256 ZZ= 1.6669 XY= -1.3653 XZ= -0.2217 YZ= 1.5158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6178 YYY= 5.6273 ZZZ= -2.0357 XYY= 5.8632 XXY= -4.0606 XXZ= -1.5605 XZZ= 2.9735 YZZ= 3.5504 YYZ= 1.6367 XYZ= -0.4237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.0370 YYYY= -653.0639 ZZZZ= -277.8837 XXXY= -9.4765 XXXZ= 5.4736 YYYX= 14.0391 YYYZ= 4.4211 ZZZX= 2.0835 ZZZY= 2.1504 XXYY= -271.0796 XXZZ= -215.4428 YYZZ= -154.9930 XXYZ= -1.2580 YYXZ= 0.2392 ZZXY= 1.4498 N-N= 6.280669759107D+02 E-N=-2.513529569836D+03 KE= 5.340589372543D+02 Exact polarizability: 128.587 -12.133 104.578 6.280 1.337 83.647 Approx polarizability: 121.105 -6.796 113.088 7.484 4.424 98.166 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00129 -1.45321 -0.51854 -0.48474 2 H(1) -0.00028 -1.24253 -0.44336 -0.41446 3 H(1) -0.00002 -0.08123 -0.02898 -0.02709 4 H(1) 0.00011 0.48764 0.17400 0.16266 5 C(13) 0.00228 2.56054 0.91366 0.85410 6 C(13) -0.00133 -1.48972 -0.53157 -0.49692 7 H(1) -0.00007 -0.29290 -0.10451 -0.09770 8 C(13) 0.00008 0.08881 0.03169 0.02962 9 H(1) 0.00014 0.62324 0.22239 0.20789 10 H(1) -0.00008 -0.34204 -0.12205 -0.11409 11 C(13) 0.00049 0.54532 0.19458 0.18190 12 H(1) 0.00003 0.11472 0.04093 0.03827 13 H(1) -0.00002 -0.08673 -0.03095 -0.02893 14 H(1) 0.00006 0.24907 0.08888 0.08308 15 C(13) -0.00201 -2.25718 -0.80542 -0.75291 16 H(1) 0.00008 0.36641 0.13074 0.12222 17 H(1) 0.00014 0.61472 0.21935 0.20505 18 H(1) 0.00048 2.12656 0.75881 0.70935 19 O(17) 0.02650 -16.06368 -5.73192 -5.35827 20 O(17) -0.00711 4.31209 1.53866 1.43836 21 H(1) -0.02494 -111.47998 -39.77883 -37.18572 22 O(17) 0.02691 -16.31123 -5.82025 -5.44084 23 O(17) -0.00366 2.21878 0.79172 0.74011 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001767 0.004781 -0.003014 2 Atom -0.001344 0.003279 -0.001935 3 Atom -0.002164 0.001904 0.000260 4 Atom -0.002726 0.004316 -0.001590 5 Atom 0.003371 0.006352 -0.009723 6 Atom -0.000467 0.003883 -0.003416 7 Atom -0.001149 -0.001326 0.002475 8 Atom -0.000329 0.004690 -0.004362 9 Atom -0.000188 0.001822 -0.001634 10 Atom 0.000086 0.002812 -0.002897 11 Atom 0.002680 -0.001168 -0.001512 12 Atom 0.005897 -0.002499 -0.003398 13 Atom 0.001468 -0.000313 -0.001154 14 Atom 0.001536 -0.000953 -0.000583 15 Atom -0.004825 0.002955 0.001869 16 Atom -0.004117 0.002152 0.001965 17 Atom -0.001500 0.002594 -0.001094 18 Atom -0.002429 0.004526 -0.002098 19 Atom 0.249726 -0.121776 -0.127950 20 Atom 0.403672 -0.253615 -0.150058 21 Atom 0.108133 -0.040739 -0.067394 22 Atom 0.878981 -0.446318 -0.432663 23 Atom 1.477402 -0.680886 -0.796516 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001044 0.000305 0.003899 2 Atom 0.001002 0.000462 0.001270 3 Atom 0.000483 0.001285 0.005333 4 Atom -0.000976 -0.000006 0.003721 5 Atom -0.002264 -0.004126 -0.002474 6 Atom 0.005388 -0.002563 -0.006185 7 Atom 0.002770 -0.003681 -0.008553 8 Atom 0.005268 -0.000765 -0.000917 9 Atom 0.002131 -0.000455 -0.001162 10 Atom 0.003781 0.001112 0.001522 11 Atom 0.003131 -0.002023 -0.001031 12 Atom 0.002196 -0.001001 -0.000112 13 Atom 0.001518 -0.000350 -0.000209 14 Atom 0.001694 -0.001980 -0.001010 15 Atom 0.001227 -0.002517 -0.004457 16 Atom 0.001258 -0.000888 -0.006266 17 Atom 0.001306 -0.000363 -0.002085 18 Atom -0.001739 0.000841 -0.003093 19 Atom -0.494872 0.517340 -0.386092 20 Atom -0.819156 0.886428 -0.611309 21 Atom -0.096690 0.068171 -0.022270 22 Atom -0.264651 -0.309847 0.031131 23 Atom -0.592149 -0.262681 0.063311 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.622 -0.222 -0.207 0.0427 -0.3863 0.9214 1 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 0.9907 -0.1028 -0.0890 Bcc 0.0065 0.877 0.313 0.293 0.1291 0.9166 0.3783 Baa -0.0023 -1.224 -0.437 -0.408 -0.2864 -0.1636 0.9440 2 H(1) Bbb -0.0015 -0.803 -0.286 -0.268 0.9357 -0.2595 0.2389 Bcc 0.0038 2.027 0.723 0.676 0.2059 0.9518 0.2274 Baa -0.0045 -2.407 -0.859 -0.803 -0.2859 -0.5998 0.7474 3 H(1) Bbb -0.0021 -1.137 -0.406 -0.379 0.9486 -0.2878 0.1319 Bcc 0.0066 3.544 1.265 1.182 0.1360 0.7466 0.6512 Baa -0.0036 -1.924 -0.687 -0.642 -0.4630 -0.4229 0.7790 4 H(1) Bbb -0.0026 -1.384 -0.494 -0.462 0.8809 -0.1219 0.4574 Bcc 0.0062 3.308 1.181 1.104 -0.0984 0.8979 0.4290 Baa -0.0114 -1.533 -0.547 -0.511 0.2885 0.1679 0.9426 5 C(13) Bbb 0.0039 0.517 0.184 0.172 0.8391 0.4298 -0.3334 Bcc 0.0076 1.017 0.363 0.339 -0.4611 0.8872 -0.0169 Baa -0.0070 -0.939 -0.335 -0.313 -0.1088 0.5315 0.8401 6 C(13) Bbb -0.0036 -0.485 -0.173 -0.162 0.8741 -0.3513 0.3355 Bcc 0.0106 1.424 0.508 0.475 0.4734 0.7708 -0.4263 Baa -0.0082 -4.370 -1.559 -1.458 0.0244 0.7758 0.6305 7 H(1) Bbb -0.0029 -1.537 -0.549 -0.513 0.9354 -0.2402 0.2593 Bcc 0.0111 5.907 2.108 1.970 -0.3526 -0.5835 0.7316 Baa -0.0045 -0.604 -0.216 -0.202 0.2032 -0.0188 0.9790 8 C(13) Bbb -0.0036 -0.486 -0.174 -0.162 0.8217 -0.5405 -0.1809 Bcc 0.0081 1.091 0.389 0.364 0.5325 0.8411 -0.0944 Baa -0.0020 -1.086 -0.388 -0.362 -0.2465 0.4019 0.8819 9 H(1) Bbb -0.0014 -0.764 -0.273 -0.255 0.8234 -0.3931 0.4093 Bcc 0.0035 1.850 0.660 0.617 0.5112 0.8270 -0.2340 Baa -0.0033 -1.763 -0.629 -0.588 -0.1592 -0.1446 0.9766 10 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.8112 -0.5830 0.0459 Bcc 0.0059 3.133 1.118 1.045 0.5627 0.7995 0.2101 Baa -0.0029 -0.393 -0.140 -0.131 -0.5166 0.8477 -0.1205 11 C(13) Bbb -0.0023 -0.304 -0.109 -0.102 0.2162 0.2653 0.9396 Bcc 0.0052 0.698 0.249 0.233 0.8285 0.4593 -0.3203 Baa -0.0035 -1.885 -0.672 -0.629 0.1544 -0.2245 0.9622 12 H(1) Bbb -0.0030 -1.603 -0.572 -0.535 -0.2047 0.9454 0.2534 Bcc 0.0065 3.488 1.245 1.163 0.9666 0.2361 -0.1001 Baa -0.0012 -0.643 -0.229 -0.214 -0.0730 0.3444 0.9360 13 H(1) Bbb -0.0012 -0.629 -0.225 -0.210 -0.5017 0.7984 -0.3329 Bcc 0.0024 1.272 0.454 0.424 0.8620 0.4939 -0.1145 Baa -0.0018 -0.966 -0.345 -0.322 -0.3882 0.9131 0.1249 14 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 0.4799 0.0846 0.8732 Bcc 0.0036 1.910 0.682 0.637 0.7867 0.3990 -0.4710 Baa -0.0057 -0.762 -0.272 -0.254 0.9404 0.0407 0.3378 15 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.2691 0.6964 0.6653 Bcc 0.0075 1.000 0.357 0.334 0.2081 0.7165 -0.6658 Baa -0.0045 -2.405 -0.858 -0.802 0.7635 -0.5132 -0.3921 16 H(1) Bbb -0.0040 -2.135 -0.762 -0.712 0.6347 0.4838 0.6026 Bcc 0.0085 4.540 1.620 1.514 0.1196 0.7089 -0.6951 Baa -0.0022 -1.151 -0.411 -0.384 -0.5112 0.4593 0.7264 17 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.8246 0.0236 0.5653 Bcc 0.0039 2.064 0.737 0.689 0.2425 0.8879 -0.3908 Baa -0.0034 -1.791 -0.639 -0.598 -0.2672 0.3003 0.9156 18 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.9385 0.2965 0.1766 Bcc 0.0062 3.296 1.176 1.099 -0.2185 0.9066 -0.3611 Baa -0.5144 37.219 13.280 12.415 -0.1756 0.5689 0.8035 19 O(17) Bbb -0.4569 33.064 11.798 11.029 0.6879 0.6547 -0.3133 Bcc 0.9713 -70.282 -25.079 -23.444 0.7043 -0.4977 0.5063 Baa -0.8157 59.023 21.061 19.688 0.1040 0.7977 0.5940 20 O(17) Bbb -0.7989 57.811 20.628 19.284 0.7006 0.3652 -0.6131 Bcc 1.6146 -116.834 -41.689 -38.972 0.7059 -0.4800 0.5209 Baa -0.0979 -52.252 -18.645 -17.429 -0.4843 -0.5555 0.6760 21 H(1) Bbb -0.0785 -41.881 -14.944 -13.970 0.1245 0.7210 0.6817 Bcc 0.1764 94.133 33.589 31.399 0.8660 -0.4143 0.2800 Baa -0.5259 38.056 13.579 12.694 0.2784 0.6485 0.7085 22 O(17) Bbb -0.4712 34.099 12.167 11.374 -0.0095 0.7395 -0.6731 Bcc 0.9972 -72.155 -25.747 -24.068 0.9604 -0.1807 -0.2121 Baa -0.8345 60.383 21.546 20.142 0.2696 0.8653 0.4225 23 O(17) Bbb -0.8244 59.655 21.286 19.899 -0.0096 -0.4363 0.8997 Bcc 1.6589 -120.038 -42.833 -40.040 0.9629 -0.2466 -0.1094 --------------------------------------------------------------------------------- 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 ----2369.7968 -5.4401 -0.0010 -0.0007 0.0004 6.1196 Low frequencies --- 12.3122 80.4033 104.6888 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.9681919 8.9900167 3.2985608 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 -- -2369.7967 80.3867 104.6797 Red. masses -- 1.1341 5.0770 2.0463 Frc consts -- 3.7524 0.0193 0.0132 IR Inten -- 4980.3917 0.1070 0.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.13 -0.11 0.00 0.03 -0.04 2 1 0.00 -0.01 -0.01 0.02 0.12 -0.23 0.04 0.00 -0.04 3 1 0.00 0.00 0.00 0.09 0.24 -0.07 -0.07 0.05 0.00 4 1 0.00 0.01 0.00 0.04 0.13 -0.11 0.00 0.08 -0.10 5 6 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.01 0.01 0.03 0.02 -0.04 0.02 -0.03 0.05 7 1 0.01 0.01 -0.01 0.07 0.12 -0.08 0.07 -0.01 0.04 8 6 0.00 0.00 0.00 0.01 0.01 0.09 0.00 -0.03 0.14 9 1 0.01 0.01 0.00 0.07 0.01 0.07 -0.08 0.09 0.38 10 1 0.00 0.00 0.00 -0.09 0.02 0.09 0.06 -0.28 0.20 11 6 0.00 0.00 0.00 0.06 0.02 0.23 0.01 0.15 -0.14 12 1 -0.01 0.00 0.00 0.02 0.03 0.27 0.05 -0.03 -0.46 13 1 0.00 0.00 0.00 0.03 0.04 0.30 0.00 0.09 0.03 14 1 0.00 0.00 0.00 0.17 -0.01 0.23 -0.03 0.51 -0.21 15 6 0.00 0.00 0.00 -0.10 -0.15 -0.06 0.08 -0.06 -0.05 16 1 0.01 0.00 0.00 -0.17 -0.25 0.04 0.08 -0.09 -0.02 17 1 0.00 -0.01 0.01 -0.11 -0.19 -0.20 0.12 -0.11 -0.07 18 1 0.00 0.01 -0.01 -0.08 -0.12 -0.05 0.10 0.00 -0.10 19 8 -0.01 -0.03 -0.02 0.07 0.00 0.17 -0.01 0.02 0.01 20 8 -0.02 0.04 0.02 -0.13 0.02 0.16 -0.04 0.01 0.02 21 1 0.85 -0.43 0.27 -0.09 0.03 -0.07 -0.05 0.00 0.01 22 8 0.01 0.03 0.01 0.04 -0.07 -0.15 -0.01 -0.06 0.02 23 8 -0.04 -0.02 -0.03 -0.02 0.01 -0.26 -0.05 -0.03 0.00 4 5 6 A A A Frequencies -- 167.0817 207.6032 217.4601 Red. masses -- 2.4557 1.4624 1.0912 Frc consts -- 0.0404 0.0371 0.0304 IR Inten -- 0.8618 0.2482 0.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 0.02 0.08 -0.05 -0.01 -0.02 -0.01 0.02 2 1 0.06 -0.05 0.02 0.01 0.00 -0.05 -0.15 0.08 -0.04 3 1 0.15 -0.11 -0.02 0.21 -0.06 -0.07 0.12 0.04 -0.01 4 1 0.09 -0.11 0.09 0.08 -0.12 0.11 -0.05 -0.14 0.10 5 6 0.03 -0.04 -0.02 0.00 0.00 -0.04 -0.01 0.00 0.01 6 6 0.01 -0.08 -0.04 0.00 -0.01 -0.08 -0.01 0.01 0.01 7 1 0.00 -0.09 -0.04 0.01 -0.03 -0.07 -0.02 0.02 0.00 8 6 -0.05 0.03 -0.08 -0.01 0.00 -0.02 -0.01 0.01 0.00 9 1 -0.14 -0.04 -0.18 0.02 0.02 0.02 0.00 0.01 0.00 10 1 -0.11 0.15 -0.11 -0.07 -0.05 0.00 0.00 0.02 0.00 11 6 0.08 0.19 0.06 0.03 0.02 0.06 -0.03 -0.02 0.00 12 1 0.33 0.37 0.33 -0.23 -0.20 -0.28 -0.05 -0.02 0.00 13 1 -0.06 0.47 -0.15 0.04 -0.17 0.55 -0.01 -0.04 -0.02 14 1 0.09 -0.12 0.12 0.31 0.44 -0.03 -0.05 -0.03 0.00 15 6 0.07 0.03 0.00 -0.08 0.04 0.01 0.04 0.00 -0.01 16 1 -0.01 0.06 0.00 -0.18 0.07 0.01 -0.43 -0.10 0.16 17 1 0.14 -0.04 0.00 -0.08 0.02 -0.04 0.33 -0.40 -0.30 18 1 0.13 0.12 0.03 -0.04 0.07 0.11 0.31 0.47 0.07 19 8 -0.05 0.04 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 20 8 -0.08 0.00 0.02 0.00 -0.02 0.01 0.01 -0.01 0.01 21 1 -0.09 -0.01 0.05 -0.01 -0.03 0.05 0.02 0.00 0.00 22 8 0.03 -0.06 -0.02 0.00 0.03 -0.02 0.01 0.01 0.00 23 8 -0.11 -0.06 0.05 -0.02 -0.01 0.07 0.03 0.01 -0.02 7 8 9 A A A Frequencies -- 240.5787 269.4292 292.8741 Red. masses -- 2.8263 1.0818 2.3030 Frc consts -- 0.0964 0.0463 0.1164 IR Inten -- 0.2788 0.3443 0.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.03 0.03 -0.02 0.01 0.06 -0.03 -0.05 2 1 0.11 -0.16 0.22 0.47 -0.29 0.21 0.06 -0.04 -0.06 3 1 -0.38 -0.18 0.07 -0.43 -0.21 0.08 0.12 -0.08 -0.10 4 1 -0.07 0.13 -0.17 0.14 0.44 -0.26 0.08 -0.03 0.03 5 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.09 6 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.03 -0.05 7 1 -0.03 0.03 -0.03 0.00 0.00 -0.01 0.08 0.05 -0.05 8 6 -0.02 0.04 -0.05 0.00 0.00 0.00 0.02 -0.05 0.16 9 1 0.01 0.01 -0.11 0.01 0.00 0.00 0.09 0.09 0.39 10 1 -0.04 0.09 -0.06 0.00 -0.01 0.00 0.02 -0.33 0.22 11 6 -0.04 -0.04 0.02 0.01 0.01 0.01 -0.01 -0.02 0.00 12 1 -0.24 -0.13 -0.11 0.03 0.02 0.02 0.22 0.10 0.17 13 1 0.00 -0.18 0.24 0.00 0.03 0.01 -0.02 0.12 -0.37 14 1 0.09 0.13 -0.01 0.03 0.00 0.01 -0.27 -0.25 0.04 15 6 0.18 0.07 -0.04 -0.05 -0.02 0.00 -0.07 0.13 -0.01 16 1 0.35 0.14 -0.13 -0.24 -0.07 0.08 -0.14 0.21 -0.08 17 1 0.23 0.11 0.17 0.02 -0.15 -0.15 -0.08 0.15 0.01 18 1 0.14 0.05 -0.18 0.04 0.13 0.07 -0.05 0.12 0.10 19 8 -0.09 0.05 -0.01 0.01 -0.01 0.00 -0.03 0.02 -0.06 20 8 -0.08 -0.11 0.16 0.01 0.01 -0.02 -0.02 -0.12 0.10 21 1 -0.01 0.01 0.08 0.01 0.00 -0.01 0.01 -0.05 0.07 22 8 0.11 0.00 -0.05 -0.02 0.02 0.00 -0.01 0.05 -0.03 23 8 0.06 0.02 -0.05 0.00 0.01 0.01 0.06 0.00 0.02 10 11 12 A A A Frequencies -- 300.9776 321.8831 329.0587 Red. masses -- 3.8578 2.8230 6.3765 Frc consts -- 0.2059 0.1723 0.4068 IR Inten -- 2.2904 0.4509 1.7730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.18 0.09 0.23 -0.11 0.05 0.03 0.03 -0.04 2 1 -0.21 -0.07 0.29 0.26 -0.14 0.02 0.03 0.02 -0.07 3 1 -0.09 -0.33 -0.01 0.36 -0.22 -0.08 0.02 0.06 -0.02 4 1 -0.17 -0.37 0.12 0.29 -0.05 0.29 0.03 0.04 -0.05 5 6 0.03 0.00 -0.04 0.01 -0.02 -0.01 0.03 0.02 -0.04 6 6 0.10 0.08 0.00 -0.02 0.03 0.03 -0.04 -0.03 0.02 7 1 0.12 0.05 0.01 0.06 0.00 0.05 -0.07 -0.16 0.08 8 6 0.18 0.02 0.00 -0.08 0.09 0.04 -0.02 -0.04 -0.11 9 1 0.23 0.03 0.01 -0.08 0.07 0.01 -0.08 -0.12 -0.25 10 1 0.21 0.00 0.00 -0.05 0.11 0.03 -0.02 0.14 -0.15 11 6 0.18 -0.03 -0.04 -0.16 0.00 0.02 0.08 0.07 -0.01 12 1 0.19 -0.02 -0.03 -0.24 0.00 0.03 0.10 0.04 -0.07 13 1 0.19 -0.02 -0.09 -0.08 -0.10 -0.04 -0.01 0.14 0.17 14 1 0.14 -0.05 -0.04 -0.24 -0.03 0.02 0.26 0.16 -0.03 15 6 -0.03 -0.10 -0.06 0.06 -0.13 -0.08 0.11 0.14 0.01 16 1 -0.03 -0.19 0.02 0.24 -0.21 -0.04 0.11 0.27 -0.10 17 1 -0.06 -0.11 -0.17 0.01 -0.07 -0.05 0.21 0.10 0.17 18 1 -0.04 -0.11 -0.09 -0.02 -0.23 -0.23 0.16 0.23 0.00 19 8 0.03 -0.02 0.00 -0.02 0.01 -0.01 0.16 -0.11 0.07 20 8 -0.16 -0.01 0.02 -0.02 0.01 -0.02 -0.01 -0.13 0.10 21 1 -0.10 0.07 -0.03 0.01 0.05 -0.05 -0.01 -0.16 -0.06 22 8 -0.05 0.12 0.02 -0.05 0.06 0.05 -0.43 0.04 0.13 23 8 -0.10 0.15 0.01 0.04 0.09 -0.05 0.11 0.01 -0.15 13 14 15 A A A Frequencies -- 376.5654 409.0119 460.4791 Red. masses -- 5.2164 3.5874 2.9643 Frc consts -- 0.4358 0.3536 0.3703 IR Inten -- 1.0636 3.7875 1.2652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 -0.05 -0.06 0.14 0.04 0.08 0.06 2 1 -0.11 -0.02 0.21 -0.12 0.04 0.40 0.08 0.01 -0.14 3 1 -0.19 -0.17 -0.01 -0.05 -0.28 0.00 0.14 0.17 0.07 4 1 -0.13 -0.18 -0.11 -0.09 -0.21 0.21 0.10 0.19 0.17 5 6 0.06 0.01 -0.06 0.00 0.12 -0.02 -0.11 -0.01 0.10 6 6 -0.01 0.05 -0.16 -0.07 -0.03 -0.06 -0.10 0.05 -0.11 7 1 0.02 0.10 -0.19 -0.16 -0.04 -0.06 -0.22 0.11 -0.13 8 6 -0.10 0.05 0.05 -0.05 -0.12 -0.02 0.00 -0.11 -0.02 9 1 -0.05 0.14 0.20 -0.04 -0.06 0.08 0.12 0.03 0.21 10 1 -0.19 -0.15 0.10 -0.10 -0.22 0.00 -0.05 -0.35 0.04 11 6 -0.18 0.00 0.03 0.04 0.01 0.01 0.10 -0.01 0.01 12 1 -0.20 0.03 0.10 0.17 0.03 0.02 0.24 0.03 0.04 13 1 -0.11 -0.05 -0.12 -0.06 0.15 0.05 -0.03 0.16 0.04 14 1 -0.30 -0.11 0.05 0.13 0.02 0.01 0.20 -0.02 0.01 15 6 0.10 0.05 -0.06 -0.04 -0.06 -0.13 0.09 -0.06 0.02 16 1 0.16 0.09 -0.11 0.06 -0.25 0.02 0.30 -0.10 0.03 17 1 0.19 0.01 0.05 -0.13 -0.03 -0.28 0.23 -0.13 0.18 18 1 0.13 0.11 -0.14 -0.12 -0.15 -0.26 0.08 0.01 -0.28 19 8 0.31 -0.11 0.15 -0.01 0.18 0.00 -0.10 -0.11 0.05 20 8 0.05 0.07 0.01 0.16 0.10 0.10 0.01 -0.03 -0.06 21 1 -0.05 -0.10 0.03 0.03 -0.03 0.11 0.05 -0.04 0.01 22 8 -0.01 0.05 -0.14 -0.08 -0.02 -0.04 -0.01 0.12 -0.11 23 8 -0.14 -0.05 0.13 0.10 -0.09 -0.02 0.01 0.05 0.05 16 17 18 A A A Frequencies -- 517.3523 575.1312 608.9658 Red. masses -- 4.5160 3.2717 4.8447 Frc consts -- 0.7122 0.6376 1.0585 IR Inten -- 5.6606 2.3051 4.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.14 -0.01 0.05 0.02 -0.02 -0.15 -0.18 2 1 0.08 0.10 0.11 -0.13 0.14 0.05 -0.04 -0.16 -0.27 3 1 0.07 0.12 0.12 -0.18 0.23 0.19 -0.06 -0.05 -0.11 4 1 0.07 0.19 0.19 -0.12 -0.09 -0.31 -0.04 -0.14 -0.27 5 6 0.03 0.12 0.07 0.21 -0.03 0.05 -0.04 -0.17 0.00 6 6 0.04 0.14 0.02 0.04 -0.06 -0.11 0.06 0.03 -0.08 7 1 0.04 0.31 -0.05 -0.03 -0.09 -0.10 0.20 0.11 -0.11 8 6 0.11 0.19 0.02 -0.07 -0.06 -0.03 0.10 0.15 0.03 9 1 0.10 0.10 -0.13 -0.08 0.02 0.11 0.13 0.14 0.01 10 1 0.17 0.34 -0.02 -0.19 -0.22 0.02 0.11 0.15 0.03 11 6 0.01 0.01 -0.01 -0.07 0.01 0.02 0.03 0.00 -0.01 12 1 -0.17 -0.01 -0.01 -0.05 0.03 0.05 -0.12 -0.01 0.01 13 1 0.15 -0.18 -0.08 -0.10 0.04 0.02 0.18 -0.17 -0.10 14 1 -0.11 -0.02 -0.01 -0.05 -0.02 0.02 -0.10 -0.05 0.00 15 6 0.01 -0.03 0.00 0.07 -0.12 0.19 0.04 -0.08 0.14 16 1 0.07 -0.23 0.15 -0.04 -0.22 0.30 0.04 0.10 -0.02 17 1 -0.07 -0.03 -0.18 -0.13 -0.03 -0.04 0.16 -0.11 0.36 18 1 -0.06 -0.11 -0.12 0.01 -0.29 0.39 0.10 0.01 0.18 19 8 -0.01 -0.01 -0.13 0.02 0.08 -0.13 -0.18 0.08 0.09 20 8 0.05 -0.18 0.03 -0.04 -0.05 0.02 0.17 0.13 0.07 21 1 -0.08 -0.20 0.07 -0.02 0.00 0.02 -0.04 -0.05 0.16 22 8 -0.12 -0.06 -0.13 -0.06 0.09 -0.04 -0.16 0.04 -0.09 23 8 -0.11 -0.19 0.04 0.02 0.07 0.00 0.01 -0.07 0.01 19 20 21 A A A Frequencies -- 679.6924 773.1440 801.6698 Red. masses -- 11.2266 1.4164 3.5352 Frc consts -- 3.0558 0.4988 1.3386 IR Inten -- 1.7413 0.8481 0.3023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.02 -0.02 0.04 0.10 0.12 2 1 0.03 -0.07 -0.09 0.01 -0.03 -0.03 -0.10 0.24 0.34 3 1 0.03 -0.04 -0.06 0.01 -0.03 -0.03 -0.13 0.11 0.19 4 1 0.03 0.02 0.01 0.01 -0.01 -0.01 -0.07 -0.08 -0.09 5 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.11 0.01 -0.02 6 6 -0.04 -0.03 0.13 -0.01 0.01 0.05 0.16 -0.18 -0.11 7 1 -0.04 0.00 0.11 0.06 0.15 -0.01 0.31 -0.24 -0.08 8 6 -0.06 -0.12 0.00 -0.02 -0.08 0.09 0.02 0.00 0.04 9 1 -0.10 -0.22 -0.17 0.02 -0.38 -0.44 -0.07 -0.12 -0.15 10 1 0.00 0.10 -0.05 -0.06 0.49 -0.05 -0.17 0.17 0.01 11 6 -0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 0.03 12 1 0.18 -0.03 -0.07 0.33 -0.13 -0.25 -0.05 -0.05 -0.10 13 1 -0.14 0.15 0.06 -0.09 0.14 -0.10 0.11 -0.11 -0.15 14 1 0.06 0.09 -0.02 -0.22 0.27 -0.03 -0.29 0.09 0.01 15 6 0.00 0.00 0.01 0.01 -0.01 0.02 -0.02 0.07 -0.12 16 1 -0.03 0.03 -0.01 0.00 -0.01 0.02 -0.08 0.10 -0.14 17 1 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.09 0.12 -0.18 18 1 0.00 0.00 0.06 0.01 -0.01 0.02 -0.03 0.04 -0.04 19 8 0.01 0.01 -0.07 0.02 0.01 -0.01 -0.18 -0.12 0.13 20 8 0.48 -0.19 0.18 -0.03 0.01 0.00 0.05 -0.01 -0.03 21 1 0.07 0.24 -0.04 0.01 -0.03 0.00 -0.08 -0.03 0.12 22 8 0.06 0.01 0.00 0.00 0.05 -0.08 -0.03 0.03 -0.01 23 8 -0.46 0.32 -0.17 0.03 -0.01 0.03 -0.01 0.06 -0.01 22 23 24 A A A Frequencies -- 874.0605 886.5191 938.5946 Red. masses -- 1.7181 1.3448 2.0444 Frc consts -- 0.7734 0.6227 1.0611 IR Inten -- 20.6651 67.4257 19.1517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.10 0.03 -0.02 -0.06 -0.02 0.00 0.06 2 1 0.03 -0.04 -0.09 -0.04 0.06 0.10 0.02 -0.06 -0.12 3 1 0.04 0.15 0.14 -0.05 -0.10 -0.07 0.04 0.15 0.13 4 1 0.03 0.17 0.15 -0.03 -0.15 -0.14 0.02 0.11 0.07 5 6 -0.09 -0.10 0.00 0.06 0.06 0.01 0.01 -0.09 0.01 6 6 0.05 -0.06 -0.09 -0.02 0.03 0.04 0.05 -0.07 0.16 7 1 0.16 -0.10 -0.07 -0.02 0.11 0.00 0.17 0.14 0.07 8 6 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.04 0.00 9 1 0.01 -0.02 -0.04 -0.03 0.01 0.02 -0.36 -0.06 0.05 10 1 -0.12 0.05 0.01 0.07 -0.03 -0.01 0.37 -0.04 -0.02 11 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.04 0.02 -0.06 12 1 -0.01 -0.04 -0.06 -0.01 0.03 0.05 -0.21 0.15 0.23 13 1 0.10 -0.08 -0.10 -0.06 0.04 0.06 -0.11 0.01 0.24 14 1 -0.14 0.04 0.01 0.10 -0.03 0.00 0.36 -0.23 -0.01 15 6 -0.04 -0.03 -0.01 0.03 0.02 0.00 -0.01 0.00 -0.08 16 1 0.02 0.10 -0.13 -0.03 -0.06 0.08 -0.14 0.19 -0.22 17 1 0.13 -0.11 0.22 -0.09 0.08 -0.16 -0.05 0.07 0.01 18 1 0.02 0.12 -0.13 -0.01 -0.09 0.09 0.03 0.01 0.13 19 8 0.06 0.07 -0.05 -0.06 -0.03 0.06 0.02 0.02 -0.01 20 8 -0.01 0.00 0.03 0.00 -0.02 0.01 -0.01 0.02 0.01 21 1 0.38 0.33 -0.58 0.41 0.37 -0.69 -0.04 -0.05 0.03 22 8 -0.02 0.00 0.02 -0.01 0.01 -0.02 -0.03 0.08 -0.13 23 8 0.00 0.00 0.01 -0.01 -0.04 0.03 0.02 0.00 0.03 25 26 27 A A A Frequencies -- 952.0090 971.0981 984.6599 Red. masses -- 1.4408 1.9278 1.8239 Frc consts -- 0.7694 1.0711 1.0419 IR Inten -- 0.9241 16.6710 0.0707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.03 0.00 0.01 -0.03 -0.04 -0.02 -0.07 2 1 0.05 0.17 0.48 0.02 0.01 0.06 0.04 -0.08 -0.07 3 1 0.00 -0.39 -0.32 0.01 -0.11 -0.10 0.06 -0.14 -0.18 4 1 -0.01 -0.07 0.28 0.01 -0.02 0.04 0.02 0.05 0.11 5 6 -0.01 0.04 -0.08 -0.01 0.04 0.00 -0.05 0.11 0.00 6 6 0.02 0.00 0.01 -0.10 -0.13 0.06 0.13 -0.08 0.00 7 1 0.07 0.00 0.01 -0.19 -0.10 0.04 0.22 -0.07 0.00 8 6 0.00 -0.01 0.00 -0.07 0.06 0.05 0.04 -0.06 -0.01 9 1 -0.03 -0.01 0.00 -0.39 0.02 0.05 -0.19 -0.10 -0.03 10 1 0.05 -0.01 -0.01 -0.20 0.09 0.06 0.13 -0.03 -0.02 11 6 -0.02 0.00 -0.01 0.17 0.01 -0.02 -0.06 0.05 -0.01 12 1 -0.02 0.02 0.03 -0.22 -0.05 -0.04 -0.20 0.09 0.11 13 1 -0.04 0.03 0.04 0.53 -0.44 -0.21 -0.03 -0.03 0.08 14 1 0.05 -0.02 0.00 -0.14 -0.15 0.01 0.03 -0.08 0.02 15 6 0.00 -0.11 0.05 0.02 0.01 0.03 -0.05 0.05 0.11 16 1 -0.06 0.20 -0.21 0.01 -0.07 0.09 0.30 -0.31 0.36 17 1 0.13 -0.09 0.40 -0.03 0.02 -0.06 0.14 -0.19 0.00 18 1 0.13 0.06 0.24 -0.01 -0.05 0.03 -0.12 0.12 -0.48 19 8 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 20 8 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 21 1 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.02 -0.01 22 8 0.00 0.00 0.00 0.01 0.03 -0.06 0.00 0.01 -0.02 23 8 0.00 -0.01 0.00 0.01 0.03 0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1027.2138 1077.1911 1120.7588 Red. masses -- 1.3803 2.2247 2.4913 Frc consts -- 0.8581 1.5209 1.8437 IR Inten -- 0.3878 6.3203 23.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.04 -0.01 -0.01 -0.01 0.02 0.01 2 1 -0.17 0.24 0.23 -0.04 0.05 0.04 0.02 0.01 0.04 3 1 -0.22 0.10 0.20 -0.06 0.01 0.04 0.02 0.00 -0.01 4 1 -0.08 -0.33 -0.46 -0.03 -0.13 -0.16 0.01 0.05 0.07 5 6 0.00 -0.02 0.00 0.02 0.01 0.04 0.00 0.00 -0.06 6 6 -0.03 0.03 0.02 -0.09 -0.09 0.08 -0.06 -0.17 0.07 7 1 0.08 0.06 0.02 -0.49 -0.16 0.09 0.08 -0.35 0.15 8 6 -0.04 0.02 0.03 0.19 -0.06 -0.08 -0.01 0.16 0.00 9 1 -0.09 0.00 0.00 0.35 0.00 0.00 0.35 0.27 0.12 10 1 0.05 0.07 0.01 0.17 -0.13 -0.05 0.09 -0.04 0.04 11 6 0.03 -0.03 -0.03 -0.08 0.12 0.10 -0.02 -0.11 0.00 12 1 0.05 0.00 0.03 -0.25 0.03 -0.03 0.43 -0.09 -0.08 13 1 -0.02 0.01 0.05 0.10 -0.08 -0.11 -0.26 0.26 0.02 14 1 0.16 -0.07 -0.03 -0.44 0.15 0.09 0.15 0.16 -0.05 15 6 -0.10 0.00 0.01 -0.05 -0.02 -0.03 0.00 0.02 0.04 16 1 0.17 0.02 -0.05 0.00 0.11 -0.14 0.07 -0.10 0.13 17 1 0.19 -0.19 0.24 0.07 -0.05 0.15 0.01 -0.04 -0.07 18 1 -0.04 0.22 -0.36 0.01 0.10 -0.06 -0.05 -0.02 -0.08 19 8 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.05 -0.04 20 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.04 0.04 21 1 -0.01 -0.03 0.03 -0.01 0.01 -0.04 -0.21 0.11 -0.10 22 8 0.01 0.00 0.00 0.00 0.04 -0.04 0.03 0.14 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 -0.05 31 32 33 A A A Frequencies -- 1128.1605 1156.4664 1167.0279 Red. masses -- 2.9990 9.0024 2.8749 Frc consts -- 2.2489 7.0938 2.3070 IR Inten -- 46.0465 12.4470 20.4834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 -0.03 -0.04 -0.02 0.04 0.01 0.05 2 1 0.03 -0.12 -0.21 0.03 -0.11 -0.12 -0.08 0.10 0.04 3 1 0.09 0.11 0.06 0.03 -0.05 -0.05 -0.09 0.09 0.14 4 1 0.03 0.12 -0.02 0.00 0.02 0.04 -0.02 -0.04 -0.11 5 6 0.11 0.08 0.02 -0.01 -0.03 0.06 -0.10 -0.02 -0.10 6 6 0.10 0.11 0.05 0.13 0.02 0.08 -0.12 0.02 -0.11 7 1 -0.08 0.15 0.03 0.05 -0.05 0.11 0.19 -0.06 -0.07 8 6 -0.08 -0.08 -0.06 -0.07 0.00 -0.08 0.07 -0.09 0.11 9 1 -0.27 -0.05 0.03 -0.14 0.10 0.12 0.00 -0.27 -0.20 10 1 -0.36 -0.16 -0.02 -0.31 -0.24 -0.01 0.31 0.27 0.00 11 6 0.05 0.02 0.03 0.02 -0.04 0.04 -0.02 0.09 -0.06 12 1 -0.09 -0.06 -0.08 0.15 -0.11 -0.13 -0.35 0.17 0.18 13 1 0.18 -0.12 -0.12 0.01 0.03 -0.12 0.10 -0.14 0.13 14 1 -0.19 0.00 0.03 -0.14 0.12 0.01 0.10 -0.21 0.01 15 6 -0.06 -0.06 -0.03 -0.01 0.01 -0.02 0.08 0.00 0.03 16 1 0.04 0.19 -0.25 -0.04 0.03 -0.04 -0.06 -0.11 0.15 17 1 0.11 -0.09 0.27 -0.01 0.01 0.00 -0.07 0.07 -0.13 18 1 0.07 0.19 -0.03 0.00 0.03 -0.03 0.00 -0.19 0.19 19 8 -0.04 -0.11 -0.07 0.03 0.36 0.30 0.01 -0.01 0.00 20 8 0.01 0.08 0.08 0.00 -0.31 -0.28 0.01 0.01 0.01 21 1 -0.29 0.19 -0.11 0.11 -0.26 0.15 -0.14 0.06 0.00 22 8 0.04 0.13 0.06 0.04 0.23 0.06 0.07 0.13 0.11 23 8 -0.03 -0.14 -0.06 -0.08 -0.18 -0.12 -0.04 -0.12 -0.08 34 35 36 A A A Frequencies -- 1202.5822 1235.3639 1302.1714 Red. masses -- 2.4332 2.3734 2.9904 Frc consts -- 2.0733 2.1341 2.9875 IR Inten -- 23.7775 4.7831 5.9244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.04 -0.04 0.06 -0.09 -0.09 0.05 0.03 2 1 0.02 -0.22 -0.39 0.15 -0.04 0.17 0.17 -0.10 0.15 3 1 0.17 0.18 0.10 0.03 -0.29 -0.31 0.20 0.11 -0.04 4 1 0.03 0.23 -0.06 -0.02 -0.10 0.23 0.03 0.19 0.33 5 6 0.13 0.20 -0.04 0.10 -0.12 0.22 0.23 -0.18 -0.17 6 6 -0.07 -0.08 -0.08 0.01 -0.04 -0.09 -0.13 0.07 0.05 7 1 -0.21 -0.11 -0.06 -0.50 0.13 -0.17 0.18 0.17 0.02 8 6 0.02 0.05 0.11 0.02 0.02 0.10 -0.04 -0.05 -0.02 9 1 0.11 -0.04 -0.08 0.01 -0.09 -0.11 0.32 0.00 -0.01 10 1 0.13 0.25 0.05 -0.04 0.19 0.06 0.11 -0.01 -0.04 11 6 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 0.03 0.05 0.01 12 1 0.01 0.09 0.12 -0.02 0.09 0.12 -0.13 0.00 -0.03 13 1 -0.09 0.02 0.14 -0.07 0.01 0.14 0.13 -0.09 -0.04 14 1 0.25 -0.10 -0.05 0.20 -0.10 -0.04 -0.08 -0.07 0.03 15 6 -0.05 -0.09 -0.01 -0.04 0.04 -0.05 -0.08 0.07 0.05 16 1 0.06 0.14 -0.21 0.00 0.10 -0.11 0.31 -0.11 0.13 17 1 0.12 -0.09 0.35 -0.04 0.02 -0.13 0.19 -0.26 -0.11 18 1 0.10 0.17 0.07 -0.05 0.11 -0.26 -0.13 0.04 -0.27 19 8 -0.02 0.02 0.05 0.01 0.01 -0.04 -0.04 0.01 0.05 20 8 0.00 -0.04 -0.04 0.00 0.00 0.01 0.01 0.00 -0.02 21 1 0.05 0.03 -0.03 -0.06 0.04 -0.01 0.02 0.01 -0.02 22 8 0.01 -0.03 0.01 0.01 0.05 0.05 0.00 -0.02 0.00 23 8 0.00 0.03 0.01 -0.01 -0.03 -0.03 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 1318.8005 1344.8919 1380.7858 Red. masses -- 1.2206 1.4115 1.2470 Frc consts -- 1.2508 1.5042 1.4008 IR Inten -- 0.3677 1.1491 10.4715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 2 1 0.03 -0.03 0.00 0.08 -0.08 -0.11 -0.09 0.08 0.09 3 1 0.05 0.00 -0.03 0.02 -0.14 -0.11 -0.05 0.11 0.10 4 1 -0.01 0.01 -0.02 -0.06 -0.13 -0.09 0.05 0.08 0.05 5 6 0.02 0.00 0.01 0.00 0.05 0.12 -0.04 0.01 -0.06 6 6 -0.05 -0.02 -0.06 -0.04 -0.04 -0.01 0.04 -0.10 0.03 7 1 0.05 0.26 -0.19 0.63 0.12 -0.05 -0.22 0.79 -0.36 8 6 0.01 0.02 -0.03 -0.10 -0.02 -0.02 -0.02 0.02 -0.01 9 1 -0.55 0.04 0.10 0.54 0.04 -0.04 0.25 0.02 -0.04 10 1 0.65 -0.03 -0.05 0.25 -0.06 -0.03 -0.11 -0.07 0.01 11 6 0.00 -0.03 0.08 0.02 0.05 0.01 -0.01 0.01 -0.01 12 1 0.13 -0.13 -0.13 -0.06 -0.02 -0.08 0.02 0.01 -0.02 13 1 -0.01 0.06 -0.15 0.15 -0.11 -0.07 0.03 -0.04 0.00 14 1 -0.14 0.18 0.04 0.00 -0.10 0.03 0.05 -0.05 0.00 15 6 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.01 0.01 0.00 16 1 0.01 0.03 -0.03 -0.06 0.05 -0.07 -0.04 -0.07 0.07 17 1 -0.02 0.01 -0.01 -0.07 0.08 0.04 0.05 -0.02 0.07 18 1 0.01 0.03 -0.03 0.05 0.07 0.01 -0.03 -0.08 0.05 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.02 -0.04 -0.01 0.02 -0.04 0.02 0.02 22 8 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.04 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1411.0851 1416.6729 1427.5673 Red. masses -- 1.3286 1.4184 1.3215 Frc consts -- 1.5586 1.6772 1.5868 IR Inten -- 26.2814 1.7416 3.2028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.07 0.01 -0.01 0.00 0.00 -0.02 -0.02 2 1 0.03 -0.05 -0.27 -0.08 0.07 0.07 -0.02 0.02 0.08 3 1 0.03 -0.22 -0.11 -0.02 0.07 0.06 -0.01 0.07 0.03 4 1 -0.09 -0.10 -0.21 0.04 0.08 0.02 0.04 0.05 0.08 5 6 -0.01 0.00 -0.06 -0.03 0.00 -0.04 0.01 0.00 0.02 6 6 -0.02 -0.02 0.02 0.11 0.03 -0.01 -0.05 0.01 0.00 7 1 0.03 0.18 -0.06 -0.47 -0.24 0.09 0.20 0.01 0.01 8 6 0.03 0.01 -0.01 -0.12 -0.01 0.02 0.08 0.00 -0.01 9 1 -0.02 -0.01 -0.02 0.25 0.01 0.00 -0.17 -0.03 0.00 10 1 -0.19 -0.05 0.02 0.52 0.07 -0.03 -0.25 -0.05 0.01 11 6 0.00 -0.01 -0.01 -0.02 0.04 0.03 -0.12 0.05 0.03 12 1 -0.03 0.02 0.05 0.17 -0.07 -0.21 0.48 -0.02 -0.21 13 1 -0.04 0.03 0.03 0.17 -0.19 -0.07 0.25 -0.38 -0.20 14 1 -0.02 0.03 -0.02 0.13 -0.19 0.06 0.50 -0.15 0.05 15 6 0.03 -0.06 0.12 0.02 -0.02 0.05 0.00 -0.01 0.00 16 1 -0.05 0.39 -0.28 -0.06 0.16 -0.10 0.03 0.03 -0.03 17 1 -0.28 0.05 -0.43 -0.09 0.01 -0.17 -0.04 0.02 -0.03 18 1 0.03 0.13 -0.41 -0.01 0.00 -0.17 0.03 0.06 -0.02 19 8 0.00 0.00 0.01 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 1 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 -0.01 0.01 22 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1429.8976 1478.1366 1488.7282 Red. masses -- 1.2796 1.0707 1.0621 Frc consts -- 1.5414 1.3784 1.3869 IR Inten -- 17.8442 1.4719 1.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.10 0.02 -0.02 0.00 -0.02 0.00 0.01 2 1 -0.14 0.13 0.45 -0.32 0.20 -0.13 0.10 -0.05 0.14 3 1 -0.02 0.39 0.20 -0.14 -0.22 -0.06 0.26 0.05 -0.07 4 1 0.18 0.27 0.31 0.11 0.27 0.03 -0.05 0.02 -0.19 5 6 0.00 0.03 0.04 0.01 0.01 0.03 0.01 -0.02 -0.02 6 6 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.21 -0.03 0.02 0.08 0.02 -0.02 -0.02 0.03 -0.01 8 6 0.01 0.00 0.00 0.01 -0.05 -0.02 0.01 -0.04 -0.02 9 1 0.02 0.00 0.00 0.01 0.21 0.39 0.00 0.20 0.38 10 1 -0.03 0.00 0.00 -0.06 0.43 -0.12 -0.08 0.41 -0.11 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.15 0.02 0.08 -0.01 -0.03 -0.06 0.04 -0.03 -0.08 13 1 -0.08 0.11 0.04 -0.03 0.03 0.02 -0.03 0.00 0.09 14 1 -0.13 0.07 -0.02 -0.02 -0.07 0.01 -0.05 -0.12 0.02 15 6 0.02 -0.04 0.04 -0.01 0.02 0.01 0.03 -0.01 -0.01 16 1 -0.03 0.18 -0.15 0.10 0.16 -0.14 -0.33 -0.15 0.18 17 1 -0.22 0.11 -0.17 0.19 -0.26 -0.17 -0.15 0.28 0.29 18 1 0.08 0.17 -0.20 -0.12 -0.22 0.11 0.04 0.12 -0.27 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1496.5981 1502.5528 1506.5899 Red. masses -- 1.0502 1.0612 1.0476 Frc consts -- 1.3859 1.4116 1.4011 IR Inten -- 2.7043 7.6282 5.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.02 0.02 -0.03 0.00 -0.01 0.01 2 1 -0.03 0.00 -0.24 0.44 -0.28 0.13 -0.11 0.07 0.01 3 1 -0.37 -0.08 0.10 0.03 0.33 0.15 0.06 -0.06 -0.06 4 1 0.02 -0.13 0.28 -0.14 -0.44 0.09 0.03 0.13 -0.07 5 6 0.00 -0.02 -0.02 -0.03 0.04 0.00 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.06 0.03 -0.02 0.00 0.03 -0.02 0.05 0.00 0.00 8 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 -0.01 9 1 0.01 0.07 0.13 -0.02 0.10 0.17 -0.08 -0.05 -0.14 10 1 0.01 0.14 -0.04 -0.05 0.19 -0.05 0.02 -0.19 0.04 11 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.03 -0.03 12 1 0.02 -0.04 -0.08 0.08 -0.03 -0.08 0.37 0.00 -0.13 13 1 -0.03 0.02 0.08 -0.03 -0.01 0.15 -0.04 -0.14 0.61 14 1 -0.06 -0.11 0.02 -0.10 -0.14 0.02 -0.45 -0.35 0.06 15 6 -0.03 -0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.37 -0.20 0.08 0.15 0.15 -0.14 0.00 0.00 0.00 17 1 -0.28 0.23 -0.04 0.11 -0.20 -0.20 0.02 -0.01 0.00 18 1 0.27 0.45 0.17 -0.06 -0.14 0.15 -0.01 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1512.7475 1519.1467 1732.6242 Red. masses -- 1.0534 1.0579 1.0353 Frc consts -- 1.4202 1.4384 1.8311 IR Inten -- 8.3536 10.2497 73.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 -0.01 0.04 0.27 0.00 0.00 0.00 3 1 -0.01 0.01 0.01 0.47 0.02 -0.17 0.00 0.00 0.00 4 1 0.00 -0.02 0.01 -0.03 0.19 -0.42 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 -0.05 0.02 -0.01 0.00 -0.01 0.01 8 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.06 0.11 0.04 0.00 0.01 0.00 0.00 0.00 10 1 0.08 0.10 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 11 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.31 0.32 0.53 -0.05 -0.01 0.00 0.00 0.00 0.00 13 1 0.21 -0.38 0.13 0.00 0.02 -0.05 0.00 0.00 0.00 14 1 -0.14 0.49 -0.11 0.05 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 1 0.04 -0.01 0.00 0.46 -0.05 -0.04 0.00 0.00 0.00 17 1 -0.02 0.01 -0.02 -0.09 -0.02 -0.22 0.00 0.00 0.00 18 1 0.02 0.03 0.02 0.16 0.21 0.32 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.79 0.57 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 52 53 54 A A A Frequencies -- 3054.8175 3057.1893 3058.6006 Red. masses -- 1.0365 1.0465 1.0494 Frc consts -- 5.6987 5.7627 5.7842 IR Inten -- 22.9152 3.9603 14.9516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.13 0.03 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 0.07 -0.12 4 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.14 -0.04 -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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.00 -0.01 -0.03 8 6 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 -0.01 9 1 0.00 0.05 -0.03 -0.05 0.44 -0.26 -0.06 0.50 -0.30 10 1 0.00 0.00 0.01 0.02 0.07 0.36 0.02 0.09 0.43 11 6 0.04 -0.02 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.05 0.44 -0.25 0.01 -0.04 0.03 0.01 -0.05 0.03 13 1 -0.42 -0.30 -0.11 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 14 1 0.02 0.12 0.66 0.00 -0.01 -0.04 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.02 16 1 0.00 0.00 0.00 0.05 0.26 0.29 -0.04 -0.22 -0.24 17 1 -0.01 -0.01 0.00 -0.35 -0.34 0.14 0.27 0.27 -0.11 18 1 0.00 0.00 0.00 0.37 -0.19 -0.08 -0.30 0.16 0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5284 3086.5816 3103.4140 Red. masses -- 1.0364 1.0880 1.0985 Frc consts -- 5.7423 6.1071 6.2335 IR Inten -- 14.5184 3.7427 8.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.31 -0.42 0.09 -0.01 -0.02 0.00 0.00 0.00 0.00 3 1 -0.19 0.28 -0.46 -0.01 0.01 -0.02 0.00 0.00 -0.01 4 1 0.53 -0.17 -0.09 0.03 -0.01 0.00 -0.03 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 -0.01 -0.03 7 1 0.00 -0.01 -0.02 -0.03 0.35 0.83 -0.01 0.16 0.38 8 6 0.00 0.01 0.00 0.00 -0.01 0.04 -0.01 0.02 -0.07 9 1 0.02 -0.15 0.09 -0.03 0.25 -0.14 0.04 -0.40 0.22 10 1 -0.01 -0.02 -0.09 -0.01 -0.07 -0.29 0.04 0.16 0.66 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 12 1 0.00 0.01 -0.01 0.01 -0.07 0.04 -0.02 0.21 -0.11 13 1 0.02 0.01 0.00 0.01 0.01 0.00 -0.12 -0.09 -0.02 14 1 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 -0.05 -0.24 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.06 0.07 0.00 -0.01 -0.01 0.00 0.00 0.01 17 1 -0.07 -0.07 0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 18 1 0.08 -0.04 -0.02 0.02 -0.01 0.00 0.04 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3129.5642 3134.0643 3138.7372 Red. masses -- 1.1018 1.1015 1.1028 Frc consts -- 6.3579 6.3747 6.4012 IR Inten -- 30.9292 4.8404 18.8890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 -0.06 -0.08 0.02 -0.01 -0.02 0.00 3 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 4 1 -0.04 0.01 0.01 -0.12 0.04 0.02 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 0.08 0.00 -0.01 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.02 -0.14 0.07 0.00 0.03 -0.01 -0.02 0.13 -0.08 10 1 0.01 0.07 0.29 0.00 -0.01 -0.04 0.00 -0.02 -0.08 11 6 -0.04 -0.02 -0.07 0.01 0.01 0.00 -0.03 -0.08 0.03 12 1 0.02 -0.24 0.11 0.01 -0.04 0.02 -0.09 0.67 -0.37 13 1 0.47 0.34 0.11 -0.08 -0.06 -0.02 0.46 0.32 0.13 14 1 0.00 0.12 0.66 0.00 -0.01 -0.04 -0.01 -0.04 -0.14 15 6 -0.01 0.00 0.00 -0.08 -0.03 0.00 -0.01 0.00 0.00 16 1 0.00 0.01 0.01 0.02 0.21 0.24 0.00 0.01 0.02 17 1 0.04 0.04 -0.02 0.49 0.50 -0.20 0.04 0.04 -0.02 18 1 0.06 -0.03 -0.01 0.48 -0.28 -0.10 0.04 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3146.2323 3148.8685 3151.1423 Red. masses -- 1.1028 1.1032 1.1031 Frc consts -- 6.4315 6.4448 6.4538 IR Inten -- 10.0226 12.5746 12.0422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.07 0.05 2 1 0.21 0.31 -0.06 -0.08 -0.12 0.02 0.42 0.57 -0.11 3 1 0.12 -0.20 0.34 -0.02 0.03 -0.05 -0.24 0.33 -0.56 4 1 0.72 -0.24 -0.13 -0.19 0.07 0.04 -0.01 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 10 1 0.00 0.01 0.04 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 0.02 -0.01 13 1 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.01 0.03 -0.07 -0.05 0.00 -0.01 0.00 16 1 0.03 0.16 0.19 0.10 0.49 0.56 0.01 0.04 0.05 17 1 0.10 0.09 -0.04 0.06 0.05 -0.03 0.04 0.04 -0.02 18 1 -0.05 0.02 0.01 -0.52 0.27 0.09 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1091.250761527.640302083.34911 X 0.99953 -0.02985 -0.00668 Y 0.02994 0.99947 0.01296 Z 0.00628 -0.01315 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07937 0.05670 0.04157 Rotational constants (GHZ): 1.65383 1.18139 0.86627 1 imaginary frequencies ignored. Zero-point vibrational energy 496453.0 (Joules/Mol) 118.65512 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.66 150.61 240.39 298.69 312.88 (Kelvin) 346.14 387.65 421.38 433.04 463.12 473.44 541.79 588.48 662.53 744.35 827.48 876.16 977.92 1112.38 1153.42 1257.58 1275.50 1350.43 1369.73 1397.19 1416.70 1477.93 1549.84 1612.52 1623.17 1663.90 1679.09 1730.25 1777.41 1873.53 1897.46 1935.00 1986.64 2030.23 2038.27 2053.95 2057.30 2126.71 2141.95 2153.27 2161.84 2167.64 2176.50 2185.71 2492.86 4395.20 4398.61 4400.64 4412.04 4440.90 4465.11 4502.74 4509.21 4515.94 4526.72 4530.51 4533.79 Zero-point correction= 0.189089 (Hartree/Particle) Thermal correction to Energy= 0.199984 Thermal correction to Enthalpy= 0.200928 Thermal correction to Gibbs Free Energy= 0.152943 Sum of electronic and zero-point Energies= -536.965617 Sum of electronic and thermal Energies= -536.954722 Sum of electronic and thermal Enthalpies= -536.953778 Sum of electronic and thermal Free Energies= -537.001763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.492 41.578 100.994 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.631 Vibrational 123.714 35.617 29.077 Vibration 1 0.600 1.962 3.881 Vibration 2 0.605 1.945 3.365 Vibration 3 0.624 1.883 2.468 Vibration 4 0.641 1.829 2.065 Vibration 5 0.646 1.814 1.980 Vibration 6 0.658 1.778 1.799 Vibration 7 0.674 1.729 1.600 Vibration 8 0.688 1.687 1.457 Vibration 9 0.693 1.672 1.411 Vibration 10 0.707 1.632 1.301 Vibration 11 0.712 1.617 1.265 Vibration 12 0.747 1.520 1.053 Vibration 13 0.773 1.451 0.930 Vibration 14 0.818 1.338 0.765 Vibration 15 0.872 1.212 0.616 Vibration 16 0.931 1.085 0.494 Vibration 17 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.448084D-70 -70.348641 -161.983731 Total V=0 0.422732D+17 16.626065 38.282930 Vib (Bot) 0.469395D-84 -84.328461 -194.173458 Vib (Bot) 1 0.256176D+01 0.408538 0.940693 Vib (Bot) 2 0.195872D+01 0.291972 0.672290 Vib (Bot) 3 0.120729D+01 0.081812 0.188380 Vib (Bot) 4 0.957625D+00 -0.018804 -0.043299 Vib (Bot) 5 0.910573D+00 -0.040685 -0.093681 Vib (Bot) 6 0.814823D+00 -0.088937 -0.204784 Vib (Bot) 7 0.717508D+00 -0.144173 -0.331971 Vib (Bot) 8 0.651927D+00 -0.185801 -0.427823 Vib (Bot) 9 0.631516D+00 -0.199616 -0.459633 Vib (Bot) 10 0.583350D+00 -0.234071 -0.538968 Vib (Bot) 11 0.568149D+00 -0.245538 -0.565372 Vib (Bot) 12 0.481294D+00 -0.317590 -0.731278 Vib (Bot) 13 0.432880D+00 -0.363633 -0.837296 Vib (Bot) 14 0.369226D+00 -0.432708 -0.996347 Vib (Bot) 15 0.312757D+00 -0.504793 -1.162330 Vib (Bot) 16 0.266243D+00 -0.574722 -1.323347 Vib (Bot) 17 0.242939D+00 -0.614504 -1.414947 Vib (V=0) 0.442838D+03 2.646245 6.093204 Vib (V=0) 1 0.311009D+01 0.492774 1.134653 Vib (V=0) 2 0.252153D+01 0.401664 0.924865 Vib (V=0) 3 0.180673D+01 0.256894 0.591521 Vib (V=0) 4 0.158030D+01 0.198739 0.457614 Vib (V=0) 5 0.153882D+01 0.187187 0.431015 Vib (V=0) 6 0.145600D+01 0.163161 0.375693 Vib (V=0) 7 0.137454D+01 0.138157 0.318118 Vib (V=0) 8 0.132159D+01 0.121096 0.278835 Vib (V=0) 9 0.130549D+01 0.115773 0.266577 Vib (V=0) 10 0.126831D+01 0.103225 0.237684 Vib (V=0) 11 0.125683D+01 0.099277 0.228593 Vib (V=0) 12 0.119401D+01 0.077006 0.177314 Vib (V=0) 13 0.116135D+01 0.064963 0.149584 Vib (V=0) 14 0.112155D+01 0.049820 0.114714 Vib (V=0) 15 0.108976D+01 0.037331 0.085957 Vib (V=0) 16 0.106647D+01 0.027948 0.064352 Vib (V=0) 17 0.105589D+01 0.023621 0.054389 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.667114D+06 5.824200 13.410717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001605 0.000000771 0.000000834 2 1 -0.000000746 -0.000000574 0.000001073 3 1 0.000000816 0.000000113 -0.000000506 4 1 0.000001458 -0.000000816 0.000000970 5 6 0.000007599 0.000011714 0.000002651 6 6 0.000002831 0.000007668 -0.000000109 7 1 0.000000461 0.000001510 0.000000056 8 6 -0.000000448 0.000002337 -0.000001594 9 1 0.000000105 -0.000000626 -0.000000222 10 1 0.000000888 -0.000000633 -0.000002093 11 6 0.000000600 0.000000377 -0.000001779 12 1 0.000000166 0.000001214 -0.000002193 13 1 -0.000000885 -0.000000020 -0.000002494 14 1 -0.000001010 0.000000432 -0.000000633 15 6 -0.000000881 -0.000000302 0.000000309 16 1 -0.000000410 0.000000766 0.000001252 17 1 -0.000002055 -0.000000385 0.000001182 18 1 -0.000000208 -0.000001059 0.000001447 19 8 -0.000004037 0.000029989 0.000033230 20 8 -0.000005785 -0.000040170 -0.000033566 21 1 -0.000007807 -0.000006651 0.000002481 22 8 0.000017579 0.000035759 0.000022106 23 8 -0.000009835 -0.000041412 -0.000022402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041412 RMS 0.000011809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053568 RMS 0.000007377 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14739 0.00180 0.00212 0.00224 0.00309 Eigenvalues --- 0.00384 0.00625 0.02425 0.03473 0.03554 Eigenvalues --- 0.03792 0.03904 0.04091 0.04395 0.04493 Eigenvalues --- 0.04521 0.04569 0.04586 0.04604 0.05301 Eigenvalues --- 0.06714 0.06967 0.07457 0.08360 0.09354 Eigenvalues --- 0.10644 0.11138 0.12311 0.12358 0.12640 Eigenvalues --- 0.13688 0.14100 0.14425 0.14707 0.15033 Eigenvalues --- 0.15991 0.16941 0.18203 0.20749 0.21434 Eigenvalues --- 0.22969 0.23912 0.26020 0.27099 0.27505 Eigenvalues --- 0.29288 0.29724 0.30865 0.32020 0.33432 Eigenvalues --- 0.33858 0.33925 0.34145 0.34218 0.34244 Eigenvalues --- 0.34347 0.34407 0.34532 0.34643 0.34886 Eigenvalues --- 0.34923 0.35031 0.45361 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65801 -0.65114 -0.23519 0.22929 -0.07900 R10 D55 D52 A38 D54 1 0.06588 -0.06336 -0.05921 -0.04970 0.03676 Angle between quadratic step and forces= 77.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006232 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00000 0.00000 0.00000 0.00000 2.05703 R2 2.05757 0.00000 0.00000 0.00000 0.00000 2.05758 R3 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R4 2.86900 0.00000 0.00000 0.00000 0.00000 2.86900 R5 2.91034 0.00000 0.00000 0.00000 0.00000 2.91034 R6 2.86631 0.00000 0.00000 0.00000 0.00000 2.86631 R7 2.76525 -0.00002 0.00000 -0.00005 -0.00005 2.76520 R8 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R9 2.86594 0.00000 0.00000 0.00000 0.00000 2.86593 R10 2.73685 -0.00001 0.00000 0.00000 0.00000 2.73684 R11 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R12 2.06171 0.00000 0.00000 0.00000 0.00000 2.06172 R13 2.87733 0.00000 0.00000 0.00000 0.00000 2.87734 R14 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R15 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R16 2.06114 0.00000 0.00000 0.00000 0.00000 2.06115 R17 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R18 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R19 2.05810 0.00000 0.00000 0.00000 0.00000 2.05811 R20 2.55939 -0.00005 0.00000 -0.00012 -0.00012 2.55927 R21 2.25006 0.00000 0.00000 0.00000 0.00000 2.25006 R22 2.22581 -0.00001 0.00000 -0.00002 -0.00002 2.22579 R23 2.56398 -0.00005 0.00000 -0.00013 -0.00013 2.56385 A1 1.90415 0.00000 0.00000 0.00000 0.00000 1.90414 A2 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A3 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A4 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A5 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A6 1.90965 0.00000 0.00000 0.00000 0.00000 1.90966 A7 1.97928 0.00000 0.00000 -0.00001 -0.00001 1.97926 A8 1.96097 0.00000 0.00000 0.00000 0.00000 1.96097 A9 1.78007 0.00000 0.00000 0.00002 0.00002 1.78009 A10 1.94828 0.00000 0.00000 0.00000 0.00000 1.94829 A11 1.86731 0.00000 0.00000 -0.00002 -0.00002 1.86729 A12 1.91746 0.00000 0.00000 0.00001 0.00001 1.91747 A13 1.91402 0.00000 0.00000 0.00001 0.00001 1.91402 A14 2.01879 0.00000 0.00000 0.00001 0.00001 2.01879 A15 1.86260 0.00000 0.00000 -0.00003 -0.00003 1.86257 A16 1.91671 0.00000 0.00000 0.00001 0.00001 1.91672 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85609 A18 1.88787 0.00000 0.00000 0.00000 0.00000 1.88787 A19 1.88764 0.00000 0.00000 0.00000 0.00000 1.88764 A20 1.90237 0.00000 0.00000 -0.00001 -0.00001 1.90237 A21 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A22 1.86206 0.00000 0.00000 0.00000 0.00000 1.86205 A23 1.92266 0.00000 0.00000 0.00000 0.00000 1.92266 A24 1.92340 0.00000 0.00000 0.00001 0.00001 1.92340 A25 1.93468 0.00000 0.00000 0.00000 0.00000 1.93468 A26 1.93375 0.00000 0.00000 0.00000 0.00000 1.93375 A27 1.93766 0.00000 0.00000 0.00000 0.00000 1.93766 A28 1.88652 0.00000 0.00000 0.00000 0.00000 1.88651 A29 1.88414 0.00000 0.00000 0.00000 0.00000 1.88414 A30 1.88515 0.00000 0.00000 0.00000 0.00000 1.88514 A31 1.92678 0.00000 0.00000 -0.00001 -0.00001 1.92677 A32 1.92345 0.00000 0.00000 0.00000 0.00000 1.92345 A33 1.92557 0.00000 0.00000 0.00001 0.00001 1.92558 A34 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A35 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A36 1.89145 0.00000 0.00000 0.00000 0.00000 1.89145 A37 1.96415 -0.00001 0.00000 -0.00002 -0.00002 1.96413 A38 1.80662 0.00000 0.00000 0.00003 0.00003 1.80665 A39 2.80491 0.00000 0.00000 -0.00001 -0.00001 2.80490 A40 1.92476 -0.00001 0.00000 0.00000 0.00000 1.92475 A41 1.76614 0.00000 0.00000 -0.00002 -0.00002 1.76612 D1 -1.23085 0.00000 0.00000 0.00001 0.00001 -1.23085 D2 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D3 3.05094 0.00000 0.00000 0.00002 0.00002 3.05096 D4 0.88300 0.00000 0.00000 0.00000 0.00000 0.88300 D5 3.11272 0.00000 0.00000 -0.00001 -0.00001 3.11271 D6 -1.11839 0.00000 0.00000 0.00002 0.00002 -1.11838 D7 2.97405 0.00000 0.00000 0.00000 0.00000 2.97405 D8 -1.07942 0.00000 0.00000 0.00000 0.00000 -1.07942 D9 0.97266 0.00000 0.00000 0.00002 0.00002 0.97267 D10 2.89402 0.00000 0.00000 0.00005 0.00005 2.89407 D11 0.71524 0.00000 0.00000 0.00002 0.00002 0.71526 D12 -1.38557 0.00000 0.00000 0.00003 0.00003 -1.38554 D13 0.65773 0.00000 0.00000 0.00005 0.00005 0.65779 D14 -1.52105 0.00000 0.00000 0.00003 0.00003 -1.52102 D15 2.66133 0.00000 0.00000 0.00004 0.00004 2.66137 D16 -1.44049 0.00000 0.00000 0.00005 0.00005 -1.44044 D17 2.66391 0.00000 0.00000 0.00002 0.00002 2.66394 D18 0.56310 0.00000 0.00000 0.00004 0.00004 0.56314 D19 2.98032 0.00000 0.00000 -0.00013 -0.00013 2.98020 D20 -1.20679 0.00000 0.00000 -0.00013 -0.00013 -1.20692 D21 0.88128 0.00000 0.00000 -0.00013 -0.00013 0.88115 D22 -1.05682 0.00000 0.00000 -0.00014 -0.00014 -1.05697 D23 1.03925 0.00000 0.00000 -0.00015 -0.00015 1.03910 D24 3.12731 0.00000 0.00000 -0.00014 -0.00014 3.12717 D25 1.01171 0.00000 0.00000 -0.00016 -0.00016 1.01155 D26 3.10778 0.00000 0.00000 -0.00016 -0.00016 3.10762 D27 -1.08734 0.00000 0.00000 -0.00016 -0.00016 -1.08749 D28 3.05141 0.00000 0.00000 -0.00002 -0.00002 3.05139 D29 0.96911 0.00000 0.00000 -0.00001 -0.00001 0.96910 D30 -1.14872 0.00000 0.00000 -0.00001 -0.00001 -1.14872 D31 0.85684 0.00000 0.00000 -0.00002 -0.00002 0.85681 D32 -1.16122 0.00000 0.00000 -0.00001 -0.00001 -1.16124 D33 2.98377 0.00000 0.00000 -0.00002 -0.00002 2.98376 D34 -1.32056 0.00000 0.00000 -0.00005 -0.00005 -1.32060 D35 2.94457 0.00000 0.00000 -0.00004 -0.00004 2.94453 D36 0.80638 0.00000 0.00000 -0.00004 -0.00004 0.80634 D37 2.94388 0.00000 0.00000 -0.00005 -0.00005 2.94383 D38 0.92582 0.00000 0.00000 -0.00004 -0.00004 0.92577 D39 -1.21237 0.00000 0.00000 -0.00005 -0.00005 -1.21242 D40 -1.69443 0.00000 0.00000 -0.00005 -0.00005 -1.69448 D41 0.34793 0.00000 0.00000 -0.00006 -0.00006 0.34787 D42 2.40588 0.00000 0.00000 -0.00004 -0.00004 2.40584 D43 1.01617 0.00000 0.00000 -0.00006 -0.00006 1.01610 D44 3.11061 0.00000 0.00000 -0.00007 -0.00007 3.11055 D45 -1.07788 0.00000 0.00000 -0.00007 -0.00007 -1.07795 D46 3.12309 0.00000 0.00000 -0.00006 -0.00006 3.12303 D47 -1.06565 0.00000 0.00000 -0.00006 -0.00006 -1.06572 D48 1.02904 0.00000 0.00000 -0.00006 -0.00006 1.02897 D49 -1.11012 0.00000 0.00000 -0.00006 -0.00006 -1.11018 D50 0.98433 0.00000 0.00000 -0.00006 -0.00006 0.98427 D51 3.07902 0.00000 0.00000 -0.00007 -0.00007 3.07896 D52 -1.33229 0.00000 0.00000 0.00005 0.00005 -1.33223 D53 0.30135 0.00000 0.00000 -0.00061 -0.00061 0.30074 D54 0.01158 0.00000 0.00000 0.00065 0.00065 0.01223 D55 1.00033 0.00000 0.00000 -0.00011 -0.00011 1.00022 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.860217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5182 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5401 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4633 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5166 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4483 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R12 R(8,10) 1.091 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5226 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0892 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3544 -DE/DX = -0.0001 ! ! R21 R(20,21) 1.1907 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1778 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3568 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0995 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2927 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3834 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5652 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0221 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.4042 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.3551 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.9905 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6283 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.9892 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8624 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6651 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.6679 -DE/DX = 0.0 ! ! A15 A(5,6,22) 106.7189 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8192 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.3465 -DE/DX = 0.0 ! ! A18 A(8,6,22) 108.167 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.1535 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.9979 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.4491 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6881 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.1603 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.2026 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.8491 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.7955 -DE/DX = 0.0 ! ! A27 A(8,11,14) 111.0199 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0894 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9534 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.011 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3964 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2056 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3273 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7063 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.78 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3723 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.5375 -DE/DX = 0.0 ! ! A38 A(19,20,21) 103.5119 -DE/DX = 0.0 ! ! A39 A(20,21,23) 160.7094 -DE/DX = 0.0 ! ! A40 A(6,22,23) 110.2804 -DE/DX = 0.0 ! ! A41 A(21,23,22) 101.1923 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.5226 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 57.231 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.8061 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.5921 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.3457 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -64.0792 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.4004 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -61.846 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 55.7291 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 165.8154 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 40.9804 -DE/DX = 0.0 ! ! D12 D(1,5,6,22) -79.3872 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 37.6853 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -87.1496 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 152.4828 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -82.5342 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 152.6309 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 32.2633 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 170.76 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -69.1438 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 50.4934 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.5516 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.5447 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.1818 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 57.9667 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 178.0629 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.2999 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 174.8331 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 55.5259 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -65.8166 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 49.093 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -66.5333 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 170.9577 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -75.6623 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 168.7114 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 46.2023 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 168.6716 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 53.0453 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -69.4637 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -97.0837 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 19.9347 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 137.8469 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.2221 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 178.225 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -61.758 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.9396 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -61.0575 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 58.9595 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.6049 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 56.398 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 176.415 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -76.3343 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) 17.266 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) 0.6633 -DE/DX = 0.0 ! ! 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PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 5 days 11 hours 29 minutes 4.0 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 17:52:49 2017.