Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8221359/Gau-18392.inp" -scrdir="/scratch/8221359/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 18397. 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 27-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-avtz-16ooh-15-p069.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.99133 -1.39064 -1.91341 6 0.94636 -1.81929 -0.9076 1 0.13253 -2.55244 -0.87632 1 1.89108 -2.33848 -0.71396 6 0.74187 -0.72092 0.14244 6 -0.57775 0.04845 -0.13682 1 -0.53642 0.47085 -1.14821 6 -1.82231 -0.75773 0.02309 1 -1.83986 -1.55936 0.75627 6 -3.11406 -0.32477 -0.58488 1 -2.95987 0.22197 -1.52381 1 -3.6738 0.34615 0.08929 1 -3.7683 -1.18186 -0.78762 6 0.81326 -1.27023 1.57206 1 0.12346 -2.11018 1.70204 1 0.57191 -0.49199 2.30138 1 1.8266 -1.63424 1.76965 8 1.86559 0.18934 0.12944 8 1.94613 0.87797 -1.14844 1 1.5126 1.71878 -0.89508 8 -0.75961 1.17653 0.77887 8 0.01278 2.33376 0.30213 1 -0.71467 2.94763 0.09412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5332 estimate D2E/DX2 ! ! R5 R(5,6) 1.5528 estimate D2E/DX2 ! ! R6 R(5,14) 1.5332 estimate D2E/DX2 ! ! R7 R(5,18) 1.4462 estimate D2E/DX2 ! ! R8 R(6,7) 1.0968 estimate D2E/DX2 ! ! R9 R(6,8) 1.4915 estimate D2E/DX2 ! ! R10 R(6,21) 1.4643 estimate D2E/DX2 ! ! R11 R(8,9) 1.0865 estimate D2E/DX2 ! ! R12 R(8,10) 1.4919 estimate D2E/DX2 ! ! R13 R(10,11) 1.0974 estimate D2E/DX2 ! ! R14 R(10,12) 1.1036 estimate D2E/DX2 ! ! R15 R(10,13) 1.0971 estimate D2E/DX2 ! ! R16 R(14,15) 1.0946 estimate D2E/DX2 ! ! R17 R(14,16) 1.0935 estimate D2E/DX2 ! ! R18 R(14,17) 1.0947 estimate D2E/DX2 ! ! R19 R(18,19) 1.4539 estimate D2E/DX2 ! ! R20 R(19,20) 0.9793 estimate D2E/DX2 ! ! R21 R(21,22) 1.4707 estimate D2E/DX2 ! ! R22 R(22,23) 0.9743 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5936 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2253 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7534 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5664 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1421 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4841 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1883 estimate D2E/DX2 ! ! A8 A(2,5,14) 112.0691 estimate D2E/DX2 ! ! A9 A(2,5,18) 109.9444 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.6297 estimate D2E/DX2 ! ! A11 A(6,5,18) 110.2947 estimate D2E/DX2 ! ! A12 A(14,5,18) 101.4031 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.9424 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.9635 estimate D2E/DX2 ! ! A15 A(5,6,21) 112.0108 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.784 estimate D2E/DX2 ! ! A17 A(7,6,21) 106.5367 estimate D2E/DX2 ! ! A18 A(8,6,21) 104.2253 estimate D2E/DX2 ! ! A19 A(6,8,9) 118.9889 estimate D2E/DX2 ! ! A20 A(6,8,10) 121.4639 estimate D2E/DX2 ! ! A21 A(9,8,10) 118.3684 estimate D2E/DX2 ! ! A22 A(8,10,11) 111.8145 estimate D2E/DX2 ! ! A23 A(8,10,12) 111.5085 estimate D2E/DX2 ! ! A24 A(8,10,13) 111.402 estimate D2E/DX2 ! ! A25 A(11,10,12) 106.9206 estimate D2E/DX2 ! ! A26 A(11,10,13) 108.3537 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.5802 estimate D2E/DX2 ! ! A28 A(5,14,15) 110.8725 estimate D2E/DX2 ! ! A29 A(5,14,16) 110.8936 estimate D2E/DX2 ! ! A30 A(5,14,17) 109.3012 estimate D2E/DX2 ! ! A31 A(15,14,16) 109.1362 estimate D2E/DX2 ! ! A32 A(15,14,17) 107.8626 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.6979 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.4312 estimate D2E/DX2 ! ! A35 A(18,19,20) 98.902 estimate D2E/DX2 ! ! A36 A(6,21,22) 109.77 estimate D2E/DX2 ! ! A37 A(21,22,23) 99.9537 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.4013 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -174.3388 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -62.3718 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.4042 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 64.8557 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 176.8227 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.6659 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -55.0743 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 56.8927 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -57.8289 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 65.8476 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -175.4306 estimate D2E/DX2 ! ! D13 D(14,5,6,7) 176.2273 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -60.0962 estimate D2E/DX2 ! ! D15 D(14,5,6,21) 58.6256 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 63.7362 estimate D2E/DX2 ! ! D17 D(18,5,6,8) -172.5873 estimate D2E/DX2 ! ! D18 D(18,5,6,21) -53.8655 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -53.2417 estimate D2E/DX2 ! ! D20 D(2,5,14,16) -174.6473 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 65.5334 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 71.6805 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -49.7251 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -169.5444 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -170.4521 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 68.1423 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -51.6771 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 63.7865 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -57.9233 estimate D2E/DX2 ! ! D30 D(14,5,18,19) -177.4671 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 31.2793 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -161.3321 estimate D2E/DX2 ! ! D33 D(7,6,8,9) 154.5081 estimate D2E/DX2 ! ! D34 D(7,6,8,10) -38.1033 estimate D2E/DX2 ! ! D35 D(21,6,8,9) -91.7109 estimate D2E/DX2 ! ! D36 D(21,6,8,10) 75.6777 estimate D2E/DX2 ! ! D37 D(5,6,21,22) 81.7681 estimate D2E/DX2 ! ! D38 D(7,6,21,22) -37.262 estimate D2E/DX2 ! ! D39 D(8,6,21,22) -153.3351 estimate D2E/DX2 ! ! D40 D(6,8,10,11) 31.9063 estimate D2E/DX2 ! ! D41 D(6,8,10,12) -87.7435 estimate D2E/DX2 ! ! D42 D(6,8,10,13) 153.3169 estimate D2E/DX2 ! ! D43 D(9,8,10,11) -160.6294 estimate D2E/DX2 ! ! D44 D(9,8,10,12) 79.7208 estimate D2E/DX2 ! ! D45 D(9,8,10,13) -39.2188 estimate D2E/DX2 ! ! D46 D(5,18,19,20) 98.7018 estimate D2E/DX2 ! ! D47 D(6,21,22,23) 114.6204 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.991333 -1.390637 -1.913406 2 6 0 0.946359 -1.819293 -0.907603 3 1 0 0.132529 -2.552441 -0.876315 4 1 0 1.891079 -2.338482 -0.713962 5 6 0 0.741874 -0.720923 0.142441 6 6 0 -0.577748 0.048448 -0.136823 7 1 0 -0.536420 0.470847 -1.148208 8 6 0 -1.822311 -0.757730 0.023091 9 1 0 -1.839856 -1.559363 0.756272 10 6 0 -3.114060 -0.324770 -0.584880 11 1 0 -2.959869 0.221971 -1.523811 12 1 0 -3.673804 0.346152 0.089292 13 1 0 -3.768295 -1.181856 -0.787622 14 6 0 0.813264 -1.270226 1.572061 15 1 0 0.123460 -2.110176 1.702035 16 1 0 0.571910 -0.491989 2.301375 17 1 0 1.826603 -1.634244 1.769645 18 8 0 1.865591 0.189335 0.129435 19 8 0 1.946133 0.877970 -1.148444 20 1 0 1.512596 1.718779 -0.895082 21 8 0 -0.759609 1.176529 0.778872 22 8 0 0.012777 2.333762 0.302129 23 1 0 -0.714669 2.947632 0.094121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094262 0.000000 3 H 1.778452 1.095812 0.000000 4 H 1.773871 1.095240 1.778942 0.000000 5 C 2.176523 1.533239 2.182573 2.161156 0.000000 6 C 2.772946 2.530901 2.795705 3.482188 1.552843 7 H 2.526792 2.738844 3.108326 3.738135 2.172585 8 C 3.473785 3.107835 2.802020 4.102595 2.567225 9 H 3.895033 3.255616 2.746242 4.085155 2.783002 10 C 4.444694 4.338750 3.948138 5.396584 3.943876 11 H 4.285357 4.450291 4.204704 5.544680 4.167535 12 H 5.365700 5.198929 4.880821 6.230602 4.543092 13 H 4.895410 4.759063 4.135553 5.776826 4.628077 14 C 3.492089 2.543211 2.846405 2.743858 1.533181 15 H 3.787130 2.751724 2.616022 3.002273 2.178255 16 H 4.329880 3.492777 3.812641 3.773858 2.177681 17 H 3.784427 2.824310 3.273236 2.582327 2.158376 18 O 2.726507 2.440291 3.395935 2.664925 1.446195 19 O 2.577477 2.886656 3.889850 3.246131 2.381823 20 H 3.313181 3.583118 4.488681 4.078899 2.760908 21 O 4.111508 3.837900 4.176215 4.648656 2.501963 22 O 4.442670 4.425256 5.027728 5.137151 3.144548 23 H 5.075548 5.146459 5.648920 5.948607 3.947423 6 7 8 9 10 6 C 0.000000 7 H 1.096827 0.000000 8 C 1.491453 2.129521 0.000000 9 H 2.230603 3.073718 1.086498 0.000000 10 C 2.602484 2.755825 1.491878 2.224074 0.000000 11 H 2.761946 2.464979 2.155634 3.102637 1.097402 12 H 3.118544 3.374927 2.156609 2.727492 1.103611 13 H 3.480916 3.647803 2.150347 2.498999 1.097144 14 C 2.567898 3.500406 3.099712 2.790727 4.579318 15 H 2.921087 3.901411 2.904133 2.247771 4.347320 16 H 2.749290 3.749009 3.315643 3.056672 4.684528 17 H 3.499568 4.304550 4.139239 3.804662 5.627492 18 O 2.461838 2.735192 3.809050 4.145022 5.056824 19 O 2.842791 2.515714 4.271906 4.888993 5.231610 20 H 2.781097 2.412441 4.254144 4.971129 5.067372 21 O 1.464287 2.064325 2.332788 2.941522 3.107597 22 O 2.400845 2.423953 3.605930 4.335311 4.199010 23 H 2.911589 2.776620 3.868026 4.692280 4.114211 11 12 13 14 15 11 H 0.000000 12 H 1.768396 0.000000 13 H 1.779398 1.764289 0.000000 14 C 5.103686 4.994503 5.154279 0.000000 15 H 5.035068 4.801427 4.712317 1.094641 0.000000 16 H 5.255021 4.860234 5.371703 1.093528 1.782932 17 H 6.099402 6.082765 6.168237 1.094717 1.769683 18 O 5.100917 5.541760 5.870420 2.306270 3.285703 19 O 4.963879 5.779145 6.085044 3.646819 4.514021 20 H 4.758012 5.454525 6.026030 3.938275 4.830695 21 O 3.324857 3.107665 4.131353 3.014911 3.526254 22 O 4.078032 4.193659 5.276707 3.904131 4.660533 23 H 3.884309 3.940076 5.211024 4.723263 5.373013 16 17 18 19 20 16 H 0.000000 17 H 1.778128 0.000000 18 O 2.618232 2.453008 0.000000 19 O 3.958096 3.852369 1.453850 0.000000 20 H 3.998715 4.294431 1.874417 0.979340 0.000000 21 O 2.622005 3.945956 2.878888 3.335375 2.873860 22 O 3.506349 4.603112 2.839245 2.821588 2.015186 23 H 4.284653 5.500821 3.777194 3.592678 2.729343 21 22 23 21 O 0.000000 22 O 1.470732 0.000000 23 H 1.899397 0.974311 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 1 0 0.991333 -1.390637 -1.913406 2 6 0 0.946359 -1.819293 -0.907603 3 1 0 0.132529 -2.552441 -0.876315 4 1 0 1.891079 -2.338482 -0.713962 5 6 0 0.741874 -0.720923 0.142441 6 6 0 -0.577748 0.048448 -0.136823 7 1 0 -0.536420 0.470847 -1.148208 8 6 0 -1.822311 -0.757730 0.023091 9 1 0 -1.839856 -1.559363 0.756272 10 6 0 -3.114060 -0.324770 -0.584880 11 1 0 -2.959869 0.221971 -1.523811 12 1 0 -3.673804 0.346152 0.089292 13 1 0 -3.768295 -1.181856 -0.787622 14 6 0 0.813264 -1.270226 1.572061 15 1 0 0.123460 -2.110176 1.702035 16 1 0 0.571910 -0.491989 2.301375 17 1 0 1.826603 -1.634244 1.769645 18 8 0 1.865591 0.189335 0.129435 19 8 0 1.946133 0.877970 -1.148444 20 1 0 1.512596 1.718779 -0.895082 21 8 0 -0.759609 1.176529 0.778872 22 8 0 0.012777 2.333762 0.302129 23 1 0 -0.714669 2.947632 0.094121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5259321 1.0961634 0.8490004 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 611.5830587973 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 = 611.5678150559 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 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153524341 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32466 -19.32391 -19.30044 -19.29222 -10.35395 Alpha occ. eigenvalues -- -10.35331 -10.31873 -10.29641 -10.27883 -10.27623 Alpha occ. eigenvalues -- -1.22603 -1.20439 -1.03647 -1.00212 -0.89970 Alpha occ. eigenvalues -- -0.86190 -0.79398 -0.78527 -0.70550 -0.65452 Alpha occ. eigenvalues -- -0.62584 -0.60856 -0.59561 -0.56063 -0.55095 Alpha occ. eigenvalues -- -0.53820 -0.51656 -0.51107 -0.49777 -0.48806 Alpha occ. eigenvalues -- -0.47706 -0.47003 -0.46566 -0.45298 -0.44525 Alpha occ. eigenvalues -- -0.42493 -0.40192 -0.38022 -0.36839 -0.34567 Alpha occ. eigenvalues -- -0.29981 Alpha virt. eigenvalues -- 0.02369 0.03033 0.03790 0.03869 0.04928 Alpha virt. eigenvalues -- 0.05231 0.05609 0.05779 0.06205 0.07347 Alpha virt. eigenvalues -- 0.07539 0.07861 0.08220 0.08402 0.10031 Alpha virt. eigenvalues -- 0.10263 0.10892 0.11285 0.11544 0.11910 Alpha virt. eigenvalues -- 0.12205 0.12941 0.13199 0.13316 0.14144 Alpha virt. eigenvalues -- 0.14505 0.14765 0.15447 0.15973 0.16026 Alpha virt. eigenvalues -- 0.16759 0.16943 0.17516 0.17833 0.18243 Alpha virt. eigenvalues -- 0.18588 0.18820 0.19858 0.20269 0.20677 Alpha virt. eigenvalues -- 0.20919 0.21821 0.22030 0.22491 0.23251 Alpha virt. eigenvalues -- 0.23326 0.24675 0.24863 0.25252 0.25368 Alpha virt. eigenvalues -- 0.26002 0.26163 0.27103 0.27307 0.28040 Alpha virt. eigenvalues -- 0.28416 0.28678 0.29087 0.29596 0.30019 Alpha virt. eigenvalues -- 0.30373 0.31035 0.31225 0.31732 0.31856 Alpha virt. eigenvalues -- 0.32415 0.33131 0.33360 0.33405 0.34455 Alpha virt. eigenvalues -- 0.34615 0.35197 0.35699 0.35959 0.36597 Alpha virt. eigenvalues -- 0.37033 0.37438 0.38041 0.38832 0.38944 Alpha virt. eigenvalues -- 0.39075 0.39604 0.39901 0.40157 0.41064 Alpha virt. eigenvalues -- 0.41442 0.42012 0.42188 0.42367 0.42755 Alpha virt. eigenvalues -- 0.43302 0.43951 0.44187 0.44487 0.44916 Alpha virt. eigenvalues -- 0.45327 0.45912 0.46124 0.46694 0.46770 Alpha virt. eigenvalues -- 0.47013 0.47251 0.47762 0.48117 0.48860 Alpha virt. eigenvalues -- 0.49551 0.49693 0.50177 0.51261 0.51565 Alpha virt. eigenvalues -- 0.51676 0.52125 0.52540 0.53482 0.54281 Alpha virt. eigenvalues -- 0.54500 0.54917 0.55135 0.55405 0.55975 Alpha virt. eigenvalues -- 0.56546 0.57110 0.57178 0.58263 0.59274 Alpha virt. eigenvalues -- 0.59347 0.59564 0.59991 0.60377 0.61374 Alpha virt. eigenvalues -- 0.61742 0.62357 0.63018 0.63870 0.64394 Alpha virt. eigenvalues -- 0.64447 0.65942 0.66292 0.66750 0.67853 Alpha virt. eigenvalues -- 0.68547 0.69489 0.69812 0.70462 0.71582 Alpha virt. eigenvalues -- 0.71932 0.72550 0.73041 0.73971 0.74428 Alpha virt. eigenvalues -- 0.74803 0.75824 0.76576 0.77555 0.77988 Alpha virt. eigenvalues -- 0.78484 0.79131 0.79743 0.80280 0.80350 Alpha virt. eigenvalues -- 0.80805 0.81623 0.82119 0.82843 0.83107 Alpha virt. eigenvalues -- 0.83610 0.84294 0.84687 0.85039 0.85870 Alpha virt. eigenvalues -- 0.86966 0.87257 0.87880 0.88312 0.88750 Alpha virt. eigenvalues -- 0.89203 0.90191 0.90967 0.91211 0.91530 Alpha virt. eigenvalues -- 0.92037 0.92406 0.92670 0.93040 0.93463 Alpha virt. eigenvalues -- 0.94587 0.94756 0.95311 0.96256 0.96566 Alpha virt. eigenvalues -- 0.97121 0.97406 0.98399 0.98861 0.99349 Alpha virt. eigenvalues -- 1.00977 1.01547 1.01702 1.02110 1.02398 Alpha virt. eigenvalues -- 1.03210 1.03872 1.04999 1.05482 1.06087 Alpha virt. eigenvalues -- 1.06300 1.06750 1.06914 1.07158 1.07577 Alpha virt. eigenvalues -- 1.07917 1.08887 1.09641 1.11299 1.11747 Alpha virt. eigenvalues -- 1.12351 1.12718 1.13016 1.13477 1.13636 Alpha virt. eigenvalues -- 1.14694 1.15350 1.15618 1.16036 1.16867 Alpha virt. eigenvalues -- 1.17125 1.18471 1.19224 1.19786 1.20417 Alpha virt. eigenvalues -- 1.20667 1.21187 1.22005 1.22626 1.23096 Alpha virt. eigenvalues -- 1.23997 1.24854 1.25505 1.25666 1.26887 Alpha virt. eigenvalues -- 1.27250 1.28328 1.29023 1.30048 1.30428 Alpha virt. eigenvalues -- 1.31194 1.31461 1.32240 1.32902 1.33417 Alpha virt. eigenvalues -- 1.34375 1.35529 1.36984 1.37755 1.38003 Alpha virt. eigenvalues -- 1.38150 1.38780 1.39501 1.40240 1.40774 Alpha virt. eigenvalues -- 1.42044 1.42945 1.43177 1.44090 1.44815 Alpha virt. eigenvalues -- 1.45175 1.46203 1.46943 1.47325 1.47906 Alpha virt. eigenvalues -- 1.48967 1.49222 1.50534 1.51308 1.51517 Alpha virt. eigenvalues -- 1.51926 1.52855 1.53394 1.54228 1.54978 Alpha virt. eigenvalues -- 1.55984 1.56250 1.56802 1.57333 1.57710 Alpha virt. eigenvalues -- 1.58113 1.58237 1.59154 1.59803 1.60949 Alpha virt. eigenvalues -- 1.62035 1.62272 1.62698 1.63260 1.64311 Alpha virt. eigenvalues -- 1.65126 1.65566 1.66411 1.67258 1.67660 Alpha virt. eigenvalues -- 1.68593 1.68891 1.69925 1.70110 1.70501 Alpha virt. eigenvalues -- 1.71002 1.71275 1.71981 1.73514 1.74700 Alpha virt. eigenvalues -- 1.75468 1.75795 1.76798 1.77222 1.77549 Alpha virt. eigenvalues -- 1.77958 1.78875 1.79750 1.79896 1.80412 Alpha virt. eigenvalues -- 1.81663 1.82627 1.83289 1.83894 1.84266 Alpha virt. eigenvalues -- 1.85650 1.87193 1.87361 1.87541 1.88675 Alpha virt. eigenvalues -- 1.89776 1.91008 1.91388 1.91965 1.92880 Alpha virt. eigenvalues -- 1.93612 1.94443 1.95306 1.96618 1.97681 Alpha virt. eigenvalues -- 1.98045 2.00440 2.00903 2.01750 2.02052 Alpha virt. eigenvalues -- 2.02797 2.03179 2.05019 2.05592 2.06379 Alpha virt. eigenvalues -- 2.07500 2.08740 2.09092 2.10993 2.11320 Alpha virt. eigenvalues -- 2.11894 2.12056 2.13248 2.14197 2.15133 Alpha virt. eigenvalues -- 2.16066 2.16948 2.18078 2.18681 2.19555 Alpha virt. eigenvalues -- 2.20362 2.21266 2.21863 2.22158 2.24489 Alpha virt. eigenvalues -- 2.25081 2.25278 2.26274 2.27042 2.30000 Alpha virt. eigenvalues -- 2.30539 2.30781 2.32190 2.33360 2.33901 Alpha virt. eigenvalues -- 2.34344 2.34934 2.37286 2.38180 2.39502 Alpha virt. eigenvalues -- 2.40073 2.41627 2.42131 2.44532 2.44606 Alpha virt. eigenvalues -- 2.45703 2.47499 2.48154 2.48741 2.50947 Alpha virt. eigenvalues -- 2.53109 2.53411 2.55749 2.56626 2.57803 Alpha virt. eigenvalues -- 2.60208 2.61218 2.62539 2.64344 2.66915 Alpha virt. eigenvalues -- 2.68377 2.69653 2.71035 2.73081 2.73419 Alpha virt. eigenvalues -- 2.75471 2.76274 2.78593 2.80328 2.81111 Alpha virt. eigenvalues -- 2.82513 2.84063 2.87523 2.89112 2.91347 Alpha virt. eigenvalues -- 2.91960 2.93168 2.94504 2.96497 2.97168 Alpha virt. eigenvalues -- 2.98952 2.99574 3.02597 3.03286 3.06104 Alpha virt. eigenvalues -- 3.06937 3.08863 3.10157 3.11930 3.14009 Alpha virt. eigenvalues -- 3.15471 3.17976 3.18265 3.20166 3.21020 Alpha virt. eigenvalues -- 3.22465 3.24046 3.24795 3.26570 3.28221 Alpha virt. eigenvalues -- 3.29041 3.31735 3.32776 3.35181 3.35588 Alpha virt. eigenvalues -- 3.36729 3.38234 3.40275 3.40887 3.42047 Alpha virt. eigenvalues -- 3.43330 3.44443 3.45074 3.45521 3.47101 Alpha virt. eigenvalues -- 3.48052 3.48688 3.50368 3.51299 3.52254 Alpha virt. eigenvalues -- 3.52830 3.53357 3.54693 3.56628 3.58356 Alpha virt. eigenvalues -- 3.58902 3.60238 3.61051 3.61937 3.63485 Alpha virt. eigenvalues -- 3.63705 3.64463 3.65617 3.67489 3.68580 Alpha virt. eigenvalues -- 3.69609 3.71549 3.72214 3.72844 3.74061 Alpha virt. eigenvalues -- 3.74991 3.76349 3.77097 3.78195 3.78877 Alpha virt. eigenvalues -- 3.79592 3.80903 3.81935 3.82473 3.83869 Alpha virt. eigenvalues -- 3.85081 3.86056 3.87321 3.87986 3.89363 Alpha virt. eigenvalues -- 3.90756 3.91812 3.93624 3.94218 3.95630 Alpha virt. eigenvalues -- 3.96419 3.97365 3.98292 3.99502 4.00801 Alpha virt. eigenvalues -- 4.01424 4.03678 4.04283 4.05176 4.07657 Alpha virt. eigenvalues -- 4.08246 4.08763 4.09687 4.10945 4.11988 Alpha virt. eigenvalues -- 4.12533 4.13978 4.14833 4.16758 4.17512 Alpha virt. eigenvalues -- 4.17958 4.19101 4.20099 4.21612 4.22180 Alpha virt. eigenvalues -- 4.22806 4.25770 4.26612 4.27386 4.29381 Alpha virt. eigenvalues -- 4.29666 4.30754 4.31497 4.33005 4.35786 Alpha virt. eigenvalues -- 4.37814 4.38483 4.40035 4.41801 4.42731 Alpha virt. eigenvalues -- 4.43330 4.44735 4.45408 4.46326 4.48351 Alpha virt. eigenvalues -- 4.48767 4.50678 4.53347 4.54253 4.55430 Alpha virt. eigenvalues -- 4.55561 4.57628 4.58012 4.59396 4.61104 Alpha virt. eigenvalues -- 4.61308 4.62925 4.64417 4.64862 4.65255 Alpha virt. eigenvalues -- 4.67277 4.68217 4.68965 4.69772 4.70448 Alpha virt. eigenvalues -- 4.73746 4.74946 4.75467 4.76530 4.78047 Alpha virt. eigenvalues -- 4.79627 4.81786 4.83240 4.84662 4.85966 Alpha virt. eigenvalues -- 4.86163 4.89137 4.90629 4.92548 4.93667 Alpha virt. eigenvalues -- 4.94003 4.95505 4.95681 4.98368 4.99413 Alpha virt. eigenvalues -- 5.03188 5.03730 5.05021 5.06257 5.06772 Alpha virt. eigenvalues -- 5.08514 5.10899 5.12223 5.14907 5.15167 Alpha virt. eigenvalues -- 5.15899 5.16463 5.18376 5.19424 5.20743 Alpha virt. eigenvalues -- 5.21885 5.22856 5.23639 5.25578 5.27197 Alpha virt. eigenvalues -- 5.27923 5.29699 5.31341 5.31378 5.32701 Alpha virt. eigenvalues -- 5.34912 5.35373 5.36973 5.40429 5.43310 Alpha virt. eigenvalues -- 5.44126 5.45328 5.47686 5.48445 5.49968 Alpha virt. eigenvalues -- 5.50966 5.55916 5.57419 5.58855 5.61110 Alpha virt. eigenvalues -- 5.63999 5.66042 5.67974 5.74269 5.77987 Alpha virt. eigenvalues -- 5.82088 5.84212 5.86188 5.90141 5.90200 Alpha virt. eigenvalues -- 5.92623 5.93953 5.95844 5.97467 6.00415 Alpha virt. eigenvalues -- 6.02245 6.04630 6.07083 6.09056 6.15555 Alpha virt. eigenvalues -- 6.16438 6.22437 6.31422 6.34600 6.37977 Alpha virt. eigenvalues -- 6.38420 6.45249 6.49444 6.51086 6.53259 Alpha virt. eigenvalues -- 6.55421 6.57262 6.58525 6.61417 6.62797 Alpha virt. eigenvalues -- 6.65160 6.67112 6.68335 6.68963 6.69445 Alpha virt. eigenvalues -- 6.73011 6.76776 6.78829 6.80486 6.83962 Alpha virt. eigenvalues -- 6.85230 6.86459 6.87360 6.93091 6.95906 Alpha virt. eigenvalues -- 6.97155 6.99074 7.01152 7.02697 7.04477 Alpha virt. eigenvalues -- 7.06824 7.08033 7.08864 7.13202 7.16195 Alpha virt. eigenvalues -- 7.17438 7.25003 7.27532 7.30119 7.35495 Alpha virt. eigenvalues -- 7.46276 7.47972 7.51344 7.60223 7.66472 Alpha virt. eigenvalues -- 7.72156 7.75685 7.83572 7.88807 8.12367 Alpha virt. eigenvalues -- 8.25292 8.33727 8.43015 14.81051 15.44439 Alpha virt. eigenvalues -- 15.74777 15.81212 16.36981 17.12172 17.64912 Alpha virt. eigenvalues -- 17.96165 18.79921 19.67864 Beta occ. eigenvalues -- -19.32397 -19.32232 -19.30044 -19.29221 -10.35413 Beta occ. eigenvalues -- -10.35384 -10.30779 -10.29709 -10.27883 -10.27611 Beta occ. eigenvalues -- -1.22330 -1.20397 -1.03273 -1.00123 -0.88644 Beta occ. eigenvalues -- -0.85531 -0.79345 -0.78229 -0.69188 -0.64683 Beta occ. eigenvalues -- -0.62265 -0.60731 -0.59200 -0.55679 -0.54890 Beta occ. eigenvalues -- -0.53537 -0.51312 -0.49858 -0.49414 -0.48319 Beta occ. eigenvalues -- -0.47609 -0.46915 -0.46438 -0.45114 -0.44164 Beta occ. eigenvalues -- -0.42358 -0.40009 -0.37796 -0.36713 -0.34449 Beta virt. eigenvalues -- -0.01415 0.02555 0.03163 0.03894 0.04055 Beta virt. eigenvalues -- 0.05138 0.05400 0.05840 0.05855 0.06292 Beta virt. eigenvalues -- 0.07568 0.07727 0.08017 0.08435 0.08823 Beta virt. eigenvalues -- 0.10199 0.10359 0.11010 0.11417 0.11707 Beta virt. eigenvalues -- 0.11991 0.12271 0.13123 0.13317 0.13525 Beta virt. eigenvalues -- 0.14228 0.14634 0.14883 0.15589 0.16016 Beta virt. eigenvalues -- 0.16256 0.16818 0.17102 0.17624 0.17959 Beta virt. eigenvalues -- 0.18432 0.18625 0.18985 0.19905 0.20337 Beta virt. eigenvalues -- 0.20824 0.21041 0.22035 0.22108 0.22654 Beta virt. eigenvalues -- 0.23330 0.23755 0.24746 0.25008 0.25358 Beta virt. eigenvalues -- 0.25484 0.26213 0.26278 0.27205 0.27422 Beta virt. eigenvalues -- 0.28135 0.28470 0.28768 0.29314 0.29657 Beta virt. eigenvalues -- 0.30244 0.30583 0.31102 0.31270 0.31755 Beta virt. eigenvalues -- 0.31916 0.32433 0.33283 0.33503 0.33528 Beta virt. eigenvalues -- 0.34622 0.35086 0.35295 0.35926 0.36219 Beta virt. eigenvalues -- 0.36686 0.37098 0.37562 0.38071 0.38875 Beta virt. eigenvalues -- 0.39028 0.39133 0.39767 0.40012 0.40316 Beta virt. eigenvalues -- 0.41224 0.41532 0.42033 0.42270 0.42761 Beta virt. eigenvalues -- 0.42804 0.43393 0.43968 0.44221 0.44642 Beta virt. eigenvalues -- 0.45046 0.45497 0.45999 0.46205 0.46746 Beta virt. eigenvalues -- 0.46821 0.47062 0.47298 0.47897 0.48246 Beta virt. eigenvalues -- 0.48958 0.49613 0.49743 0.50288 0.51314 Beta virt. eigenvalues -- 0.51671 0.51796 0.52181 0.52567 0.53556 Beta virt. eigenvalues -- 0.54303 0.54546 0.54968 0.55177 0.55458 Beta virt. eigenvalues -- 0.56245 0.56618 0.57160 0.57298 0.58330 Beta virt. eigenvalues -- 0.59284 0.59423 0.59667 0.60034 0.60419 Beta virt. eigenvalues -- 0.61438 0.61770 0.62468 0.63048 0.63897 Beta virt. eigenvalues -- 0.64461 0.64673 0.65948 0.66423 0.66782 Beta virt. eigenvalues -- 0.67881 0.68484 0.69570 0.69961 0.70483 Beta virt. eigenvalues -- 0.71520 0.71933 0.72651 0.73106 0.74051 Beta virt. eigenvalues -- 0.74515 0.74833 0.76080 0.76574 0.77577 Beta virt. eigenvalues -- 0.78004 0.78617 0.79190 0.79825 0.80295 Beta virt. eigenvalues -- 0.80343 0.80882 0.81639 0.82289 0.82901 Beta virt. eigenvalues -- 0.83185 0.83679 0.84369 0.84667 0.85113 Beta virt. eigenvalues -- 0.85911 0.86967 0.87374 0.87959 0.88373 Beta virt. eigenvalues -- 0.88824 0.89181 0.90248 0.90971 0.91217 Beta virt. eigenvalues -- 0.91563 0.92088 0.92431 0.92730 0.93067 Beta virt. eigenvalues -- 0.93509 0.94633 0.94799 0.95442 0.96335 Beta virt. eigenvalues -- 0.96621 0.97262 0.97612 0.98420 0.98927 Beta virt. eigenvalues -- 0.99415 1.01002 1.01548 1.01739 1.02071 Beta virt. eigenvalues -- 1.02385 1.03282 1.03927 1.05012 1.05487 Beta virt. eigenvalues -- 1.06094 1.06326 1.06855 1.07063 1.07178 Beta virt. eigenvalues -- 1.07613 1.07921 1.09073 1.09762 1.11340 Beta virt. eigenvalues -- 1.11703 1.12379 1.12729 1.13185 1.13489 Beta virt. eigenvalues -- 1.13653 1.14713 1.15337 1.15748 1.16109 Beta virt. eigenvalues -- 1.16885 1.17222 1.18480 1.19315 1.19849 Beta virt. eigenvalues -- 1.20416 1.20701 1.21283 1.21962 1.22593 Beta virt. eigenvalues -- 1.23130 1.24054 1.24871 1.25463 1.25637 Beta virt. eigenvalues -- 1.27105 1.27255 1.28454 1.29021 1.30047 Beta virt. eigenvalues -- 1.30453 1.31236 1.31515 1.32243 1.32901 Beta virt. eigenvalues -- 1.33439 1.34365 1.35662 1.37091 1.37788 Beta virt. eigenvalues -- 1.37976 1.38190 1.38844 1.39532 1.40254 Beta virt. eigenvalues -- 1.40848 1.42054 1.42975 1.43266 1.44159 Beta virt. eigenvalues -- 1.44970 1.45260 1.46296 1.47028 1.47396 Beta virt. eigenvalues -- 1.47993 1.48981 1.49332 1.50624 1.51334 Beta virt. eigenvalues -- 1.51679 1.51929 1.52943 1.53423 1.54334 Beta virt. eigenvalues -- 1.55006 1.56070 1.56251 1.56816 1.57423 Beta virt. eigenvalues -- 1.57798 1.58248 1.58391 1.59257 1.60051 Beta virt. eigenvalues -- 1.61040 1.62137 1.62330 1.62825 1.63428 Beta virt. eigenvalues -- 1.64413 1.65200 1.65706 1.66494 1.67300 Beta virt. eigenvalues -- 1.67721 1.68727 1.69066 1.70018 1.70193 Beta virt. eigenvalues -- 1.70736 1.71127 1.71320 1.71986 1.73743 Beta virt. eigenvalues -- 1.74772 1.75527 1.75846 1.76855 1.77333 Beta virt. eigenvalues -- 1.77737 1.78098 1.78988 1.79822 1.80033 Beta virt. eigenvalues -- 1.80596 1.81712 1.82636 1.83330 1.84187 Beta virt. eigenvalues -- 1.84552 1.85716 1.87303 1.87425 1.87806 Beta virt. eigenvalues -- 1.88856 1.89866 1.91248 1.91480 1.92214 Beta virt. eigenvalues -- 1.93057 1.93767 1.94609 1.95332 1.96667 Beta virt. eigenvalues -- 1.97895 1.98194 2.00555 2.01012 2.01847 Beta virt. eigenvalues -- 2.02050 2.02925 2.03328 2.05091 2.05736 Beta virt. eigenvalues -- 2.06735 2.07635 2.08999 2.09320 2.11130 Beta virt. eigenvalues -- 2.11455 2.11970 2.12186 2.13383 2.14328 Beta virt. eigenvalues -- 2.15324 2.16191 2.17039 2.18130 2.18907 Beta virt. eigenvalues -- 2.19628 2.20655 2.21332 2.21910 2.22206 Beta virt. eigenvalues -- 2.24590 2.25192 2.25481 2.26314 2.27185 Beta virt. eigenvalues -- 2.30159 2.30706 2.30871 2.32253 2.33385 Beta virt. eigenvalues -- 2.33990 2.34485 2.35032 2.37398 2.38277 Beta virt. eigenvalues -- 2.39712 2.40414 2.41680 2.42309 2.44674 Beta virt. eigenvalues -- 2.44924 2.45781 2.47871 2.48319 2.48831 Beta virt. eigenvalues -- 2.51160 2.53245 2.53662 2.55816 2.56718 Beta virt. eigenvalues -- 2.57987 2.60286 2.61338 2.62628 2.64452 Beta virt. eigenvalues -- 2.67103 2.68470 2.69729 2.71262 2.73247 Beta virt. eigenvalues -- 2.73584 2.75724 2.76429 2.78672 2.80525 Beta virt. eigenvalues -- 2.81287 2.82685 2.84174 2.87733 2.89210 Beta virt. eigenvalues -- 2.91510 2.92273 2.93269 2.94701 2.96679 Beta virt. eigenvalues -- 2.97308 2.99083 2.99960 3.02893 3.03604 Beta virt. eigenvalues -- 3.06365 3.07202 3.09152 3.10675 3.12417 Beta virt. eigenvalues -- 3.14384 3.15654 3.18370 3.18465 3.20582 Beta virt. eigenvalues -- 3.21579 3.22970 3.24589 3.25119 3.26727 Beta virt. eigenvalues -- 3.28577 3.29300 3.32181 3.33215 3.35740 Beta virt. eigenvalues -- 3.36015 3.37248 3.39094 3.40738 3.41227 Beta virt. eigenvalues -- 3.42663 3.43415 3.44713 3.45394 3.46079 Beta virt. eigenvalues -- 3.47322 3.48234 3.48882 3.50924 3.51745 Beta virt. eigenvalues -- 3.52351 3.53308 3.53539 3.54842 3.57180 Beta virt. eigenvalues -- 3.59033 3.59735 3.60482 3.61326 3.62161 Beta virt. eigenvalues -- 3.63613 3.64032 3.64652 3.65824 3.67733 Beta virt. eigenvalues -- 3.69190 3.69921 3.71858 3.72738 3.73078 Beta virt. eigenvalues -- 3.74377 3.75245 3.77010 3.77384 3.78366 Beta virt. eigenvalues -- 3.79568 3.79877 3.81274 3.82578 3.82908 Beta virt. eigenvalues -- 3.84579 3.85410 3.86568 3.87785 3.88302 Beta virt. eigenvalues -- 3.89686 3.91473 3.92103 3.93791 3.94330 Beta virt. eigenvalues -- 3.96093 3.97089 3.97663 3.98768 3.99726 Beta virt. eigenvalues -- 4.00974 4.01621 4.03924 4.04508 4.05637 Beta virt. eigenvalues -- 4.08284 4.08439 4.09227 4.09871 4.11429 Beta virt. eigenvalues -- 4.12176 4.12919 4.14079 4.15480 4.16939 Beta virt. eigenvalues -- 4.17756 4.18253 4.19377 4.20336 4.21803 Beta virt. eigenvalues -- 4.22372 4.23132 4.25989 4.26830 4.27693 Beta virt. eigenvalues -- 4.29535 4.29955 4.31085 4.31747 4.33353 Beta virt. eigenvalues -- 4.36130 4.38202 4.38824 4.40254 4.41873 Beta virt. eigenvalues -- 4.42986 4.43447 4.44991 4.45908 4.46757 Beta virt. eigenvalues -- 4.48491 4.49289 4.50910 4.53835 4.54378 Beta virt. eigenvalues -- 4.55526 4.55692 4.57938 4.58170 4.59620 Beta virt. eigenvalues -- 4.61345 4.61683 4.63187 4.64557 4.64982 Beta virt. eigenvalues -- 4.65580 4.67526 4.68487 4.69063 4.69919 Beta virt. eigenvalues -- 4.70670 4.73955 4.75145 4.75785 4.76976 Beta virt. eigenvalues -- 4.78102 4.79790 4.81875 4.83349 4.84836 Beta virt. eigenvalues -- 4.86211 4.86359 4.89384 4.90790 4.92724 Beta virt. eigenvalues -- 4.93909 4.94131 4.95704 4.95818 4.98607 Beta virt. eigenvalues -- 4.99924 5.03404 5.03953 5.05116 5.06729 Beta virt. eigenvalues -- 5.07185 5.08658 5.10991 5.12355 5.15004 Beta virt. eigenvalues -- 5.15306 5.16338 5.16908 5.18486 5.19728 Beta virt. eigenvalues -- 5.20908 5.22074 5.23152 5.23737 5.25766 Beta virt. eigenvalues -- 5.27260 5.28071 5.29781 5.31389 5.31481 Beta virt. eigenvalues -- 5.32862 5.34990 5.35587 5.37323 5.40526 Beta virt. eigenvalues -- 5.43384 5.44301 5.45446 5.47842 5.48731 Beta virt. eigenvalues -- 5.50179 5.51165 5.56045 5.57545 5.58895 Beta virt. eigenvalues -- 5.61203 5.64249 5.66139 5.68088 5.74522 Beta virt. eigenvalues -- 5.78393 5.82361 5.84422 5.86262 5.90294 Beta virt. eigenvalues -- 5.90426 5.92713 5.94098 5.96101 5.97629 Beta virt. eigenvalues -- 6.00640 6.02312 6.04738 6.07439 6.09132 Beta virt. eigenvalues -- 6.15664 6.16535 6.22527 6.31575 6.34966 Beta virt. eigenvalues -- 6.38201 6.38459 6.45383 6.49564 6.51197 Beta virt. eigenvalues -- 6.53359 6.55528 6.57299 6.58580 6.61512 Beta virt. eigenvalues -- 6.62944 6.65226 6.67193 6.68455 6.69018 Beta virt. eigenvalues -- 6.69540 6.73038 6.76818 6.78995 6.80558 Beta virt. eigenvalues -- 6.84034 6.85303 6.86572 6.87404 6.93278 Beta virt. eigenvalues -- 6.95957 6.97204 6.99255 7.01313 7.02734 Beta virt. eigenvalues -- 7.04543 7.06889 7.08173 7.09019 7.13299 Beta virt. eigenvalues -- 7.16303 7.17481 7.25194 7.27579 7.30357 Beta virt. eigenvalues -- 7.35598 7.46427 7.48091 7.51357 7.60432 Beta virt. eigenvalues -- 7.66681 7.72215 7.75707 7.83718 7.88879 Beta virt. eigenvalues -- 8.12548 8.25299 8.33892 8.43024 14.81259 Beta virt. eigenvalues -- 15.44530 15.74895 15.81264 16.38339 17.12176 Beta virt. eigenvalues -- 17.64923 17.96172 18.80141 19.68164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396028 0.473477 -0.007207 -0.010426 -0.102474 -0.054487 2 C 0.473477 6.812568 0.367748 0.459063 -0.550777 0.001709 3 H -0.007207 0.367748 0.388293 -0.028464 -0.004955 -0.032479 4 H -0.010426 0.459063 -0.028464 0.461798 -0.088715 0.044513 5 C -0.102474 -0.550777 -0.004955 -0.088715 7.211875 -0.362214 6 C -0.054487 0.001709 -0.032479 0.044513 -0.362214 6.663697 7 H -0.010164 -0.048518 0.006272 -0.001002 -0.050540 0.319579 8 C -0.024606 -0.077954 -0.006401 0.014470 -0.182874 -0.872173 9 H 0.000430 0.009045 0.004158 0.001873 -0.046192 0.006694 10 C -0.002065 -0.014526 -0.002258 -0.001268 -0.048194 0.030877 11 H 0.000425 0.001012 0.000027 -0.000223 0.005742 -0.018727 12 H 0.000079 -0.002159 -0.000681 -0.000032 -0.000923 -0.000068 13 H -0.000136 0.001075 0.000375 -0.000124 0.000596 -0.031630 14 C 0.029000 -0.071843 -0.015308 -0.045923 -0.739679 -0.407051 15 H -0.001595 -0.027509 -0.001718 0.003349 -0.027305 0.025423 16 H 0.003589 0.025164 -0.000272 -0.001643 -0.061409 -0.102225 17 H 0.000253 -0.033269 0.001468 -0.015192 -0.138898 -0.026175 18 O 0.016663 0.067382 0.002006 0.000760 -0.654179 0.135750 19 O -0.003580 0.003888 0.002523 -0.002957 -0.061405 -0.049897 20 H 0.000551 0.007182 -0.000731 0.001009 -0.019739 0.023488 21 O 0.006141 0.016416 0.004172 -0.004400 0.128657 -0.313653 22 O -0.000849 -0.007624 -0.000452 0.000167 0.022678 -0.116325 23 H -0.000170 0.000067 0.000041 -0.000031 -0.011298 0.003729 7 8 9 10 11 12 1 H -0.010164 -0.024606 0.000430 -0.002065 0.000425 0.000079 2 C -0.048518 -0.077954 0.009045 -0.014526 0.001012 -0.002159 3 H 0.006272 -0.006401 0.004158 -0.002258 0.000027 -0.000681 4 H -0.001002 0.014470 0.001873 -0.001268 -0.000223 -0.000032 5 C -0.050540 -0.182874 -0.046192 -0.048194 0.005742 -0.000923 6 C 0.319579 -0.872173 0.006694 0.030877 -0.018727 -0.000068 7 H 0.965861 -0.534879 0.023225 0.054414 0.015679 -0.003125 8 C -0.534879 8.603536 0.147942 -0.220076 -0.009312 -0.024532 9 H 0.023225 0.147942 0.599936 -0.088618 -0.011231 -0.009281 10 C 0.054414 -0.220076 -0.088618 6.208617 0.389652 0.388027 11 H 0.015679 -0.009312 -0.011231 0.389652 0.386704 0.003076 12 H -0.003125 -0.024532 -0.009281 0.388027 0.003076 0.345711 13 H -0.018481 -0.018757 -0.026215 0.428153 -0.012478 0.001995 14 C 0.027595 -0.006774 -0.008172 0.002659 0.002972 0.001415 15 H 0.012863 -0.019424 -0.011882 0.004630 0.000040 0.000324 16 H -0.001170 -0.025552 -0.009107 0.003774 0.000985 0.000463 17 H -0.003195 -0.000618 0.000352 -0.000162 0.000262 0.000017 18 O 0.047071 0.007001 0.005783 0.004835 -0.000390 0.000054 19 O -0.023116 0.011567 0.000857 -0.001279 0.001705 0.000047 20 H -0.006666 0.000207 -0.000496 0.000491 0.000354 -0.000091 21 O -0.123802 0.023384 -0.002390 -0.012841 -0.014126 0.009335 22 O 0.002067 0.020211 0.000603 -0.003471 -0.003563 -0.001542 23 H 0.033994 -0.014974 0.000811 0.005852 -0.000982 -0.000582 13 14 15 16 17 18 1 H -0.000136 0.029000 -0.001595 0.003589 0.000253 0.016663 2 C 0.001075 -0.071843 -0.027509 0.025164 -0.033269 0.067382 3 H 0.000375 -0.015308 -0.001718 -0.000272 0.001468 0.002006 4 H -0.000124 -0.045923 0.003349 -0.001643 -0.015192 0.000760 5 C 0.000596 -0.739679 -0.027305 -0.061409 -0.138898 -0.654179 6 C -0.031630 -0.407051 0.025423 -0.102225 -0.026175 0.135750 7 H -0.018481 0.027595 0.012863 -0.001170 -0.003195 0.047071 8 C -0.018757 -0.006774 -0.019424 -0.025552 -0.000618 0.007001 9 H -0.026215 -0.008172 -0.011882 -0.009107 0.000352 0.005783 10 C 0.428153 0.002659 0.004630 0.003774 -0.000162 0.004835 11 H -0.012478 0.002972 0.000040 0.000985 0.000262 -0.000390 12 H 0.001995 0.001415 0.000324 0.000463 0.000017 0.000054 13 H 0.403780 -0.000242 -0.000528 -0.000199 0.000081 -0.000191 14 C -0.000242 7.109984 0.333157 0.448199 0.517236 0.070813 15 H -0.000528 0.333157 0.465725 -0.018602 -0.035152 -0.004789 16 H -0.000199 0.448199 -0.018602 0.419817 0.020237 0.017454 17 H 0.000081 0.517236 -0.035152 0.020237 0.435134 0.027680 18 O -0.000191 0.070813 -0.004789 0.017454 0.027680 8.998833 19 O 0.000012 0.011549 0.001974 -0.003321 -0.004963 -0.158089 20 H 0.000102 0.001353 0.000464 0.000293 -0.000307 0.022291 21 O 0.005850 0.075711 -0.004339 0.026225 0.009988 -0.010641 22 O 0.000126 -0.009620 0.000145 0.002395 -0.000491 -0.013722 23 H 0.000035 0.000014 0.000237 -0.000311 -0.000473 0.002888 19 20 21 22 23 1 H -0.003580 0.000551 0.006141 -0.000849 -0.000170 2 C 0.003888 0.007182 0.016416 -0.007624 0.000067 3 H 0.002523 -0.000731 0.004172 -0.000452 0.000041 4 H -0.002957 0.001009 -0.004400 0.000167 -0.000031 5 C -0.061405 -0.019739 0.128657 0.022678 -0.011298 6 C -0.049897 0.023488 -0.313653 -0.116325 0.003729 7 H -0.023116 -0.006666 -0.123802 0.002067 0.033994 8 C 0.011567 0.000207 0.023384 0.020211 -0.014974 9 H 0.000857 -0.000496 -0.002390 0.000603 0.000811 10 C -0.001279 0.000491 -0.012841 -0.003471 0.005852 11 H 0.001705 0.000354 -0.014126 -0.003563 -0.000982 12 H 0.000047 -0.000091 0.009335 -0.001542 -0.000582 13 H 0.000012 0.000102 0.005850 0.000126 0.000035 14 C 0.011549 0.001353 0.075711 -0.009620 0.000014 15 H 0.001974 0.000464 -0.004339 0.000145 0.000237 16 H -0.003321 0.000293 0.026225 0.002395 -0.000311 17 H -0.004963 -0.000307 0.009988 -0.000491 -0.000473 18 O -0.158089 0.022291 -0.010641 -0.013722 0.002888 19 O 8.570429 0.171533 0.012424 -0.016847 0.002157 20 H 0.171533 0.532000 -0.002639 -0.006514 -0.005718 21 O 0.012424 -0.002639 8.832306 -0.130435 0.008917 22 O -0.016847 -0.006514 -0.130435 8.361990 0.181638 23 H 0.002157 -0.005718 0.008917 0.181638 0.646881 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000912 0.003100 0.000265 -0.002925 -0.002350 0.002887 2 C 0.003100 0.042595 0.011719 -0.014951 -0.013864 0.028180 3 H 0.000265 0.011719 0.005352 -0.006146 -0.004228 0.011697 4 H -0.002925 -0.014951 -0.006146 0.017814 0.000504 -0.005740 5 C -0.002350 -0.013864 -0.004228 0.000504 0.015863 -0.001355 6 C 0.002887 0.028180 0.011697 -0.005740 -0.001355 -0.091005 7 H -0.001255 0.002984 -0.000849 0.000033 -0.013576 0.033861 8 C 0.000384 -0.031879 -0.014877 0.011419 0.054587 -0.007211 9 H 0.000029 -0.002072 -0.000491 0.000238 0.004013 0.037446 10 C -0.000221 0.000841 0.000166 -0.000736 -0.003151 0.023409 11 H -0.000066 -0.000682 -0.000211 -0.000006 0.001811 0.007395 12 H -0.000034 -0.000359 -0.000302 0.000047 0.000521 -0.003841 13 H 0.000065 0.000635 0.000427 -0.000108 -0.000977 0.000957 14 C -0.000901 -0.018889 -0.007712 0.005298 -0.019578 -0.021865 15 H 0.000199 -0.001073 -0.000723 0.000504 0.002121 -0.001657 16 H -0.000153 -0.001165 -0.000524 0.000303 -0.002230 0.001159 17 H -0.000013 0.000781 0.000132 -0.000129 -0.007260 -0.002795 18 O 0.000779 0.006133 0.001464 -0.002727 0.001840 0.015449 19 O 0.000027 -0.001742 -0.000570 0.000919 0.001337 -0.004336 20 H 0.000195 0.000092 0.000053 -0.000080 0.002892 -0.000818 21 O -0.000077 -0.004108 -0.001043 0.000228 0.008084 -0.042509 22 O 0.000055 0.001080 0.000325 -0.000097 -0.000714 0.011182 23 H 0.000013 0.000244 0.000060 -0.000026 -0.000299 0.001233 7 8 9 10 11 12 1 H -0.001255 0.000384 0.000029 -0.000221 -0.000066 -0.000034 2 C 0.002984 -0.031879 -0.002072 0.000841 -0.000682 -0.000359 3 H -0.000849 -0.014877 -0.000491 0.000166 -0.000211 -0.000302 4 H 0.000033 0.011419 0.000238 -0.000736 -0.000006 0.000047 5 C -0.013576 0.054587 0.004013 -0.003151 0.001811 0.000521 6 C 0.033861 -0.007211 0.037446 0.023409 0.007395 -0.003841 7 H 0.043429 -0.024409 0.001178 -0.000254 0.000768 0.000113 8 C -0.024409 1.231133 -0.087196 -0.066589 -0.013514 -0.008943 9 H 0.001178 -0.087196 -0.077505 0.013827 0.000587 -0.001208 10 C -0.000254 -0.066589 0.013827 -0.078099 -0.002028 0.022170 11 H 0.000768 -0.013514 0.000587 -0.002028 -0.008781 0.001791 12 H 0.000113 -0.008943 -0.001208 0.022170 0.001791 0.038828 13 H -0.000382 0.002257 0.000490 0.007097 0.004344 -0.003894 14 C -0.002236 -0.001808 -0.003897 -0.000948 -0.000137 0.000381 15 H 0.000538 -0.002041 0.001013 0.000087 0.000018 0.000002 16 H 0.000093 0.001104 -0.000511 -0.000591 0.000000 0.000102 17 H -0.000033 0.002427 0.000467 -0.000108 0.000002 -0.000019 18 O 0.001805 -0.011280 -0.000577 0.000541 -0.000164 -0.000079 19 O -0.002362 0.003154 0.000084 -0.000205 0.000014 0.000036 20 H 0.000066 -0.001739 -0.000019 0.000184 -0.000020 0.000002 21 O -0.019884 -0.000066 -0.003397 0.007246 0.001092 0.000840 22 O 0.004054 -0.001186 0.000561 -0.000583 -0.000128 -0.000569 23 H -0.000611 0.000904 0.000058 -0.000455 -0.000004 -0.000143 13 14 15 16 17 18 1 H 0.000065 -0.000901 0.000199 -0.000153 -0.000013 0.000779 2 C 0.000635 -0.018889 -0.001073 -0.001165 0.000781 0.006133 3 H 0.000427 -0.007712 -0.000723 -0.000524 0.000132 0.001464 4 H -0.000108 0.005298 0.000504 0.000303 -0.000129 -0.002727 5 C -0.000977 -0.019578 0.002121 -0.002230 -0.007260 0.001840 6 C 0.000957 -0.021865 -0.001657 0.001159 -0.002795 0.015449 7 H -0.000382 -0.002236 0.000538 0.000093 -0.000033 0.001805 8 C 0.002257 -0.001808 -0.002041 0.001104 0.002427 -0.011280 9 H 0.000490 -0.003897 0.001013 -0.000511 0.000467 -0.000577 10 C 0.007097 -0.000948 0.000087 -0.000591 -0.000108 0.000541 11 H 0.004344 -0.000137 0.000018 0.000000 0.000002 -0.000164 12 H -0.003894 0.000381 0.000002 0.000102 -0.000019 -0.000079 13 H 0.008180 -0.000213 0.000032 -0.000059 -0.000004 0.000104 14 C -0.000213 0.058037 0.001528 0.002012 0.004786 -0.009573 15 H 0.000032 0.001528 -0.001250 0.000858 0.000274 -0.000359 16 H -0.000059 0.002012 0.000858 -0.001552 0.000371 -0.000798 17 H -0.000004 0.004786 0.000274 0.000371 -0.000237 0.001528 18 O 0.000104 -0.009573 -0.000359 -0.000798 0.001528 0.004599 19 O -0.000035 0.002208 0.000005 0.000142 0.000182 -0.002733 20 H 0.000009 0.000206 -0.000030 0.000060 0.000021 -0.000469 21 O -0.000133 0.007282 0.000573 -0.000579 0.000322 -0.003934 22 O 0.000050 -0.002831 -0.000096 -0.000163 0.000020 0.000810 23 H 0.000020 -0.000291 -0.000034 -0.000058 0.000012 0.000125 19 20 21 22 23 1 H 0.000027 0.000195 -0.000077 0.000055 0.000013 2 C -0.001742 0.000092 -0.004108 0.001080 0.000244 3 H -0.000570 0.000053 -0.001043 0.000325 0.000060 4 H 0.000919 -0.000080 0.000228 -0.000097 -0.000026 5 C 0.001337 0.002892 0.008084 -0.000714 -0.000299 6 C -0.004336 -0.000818 -0.042509 0.011182 0.001233 7 H -0.002362 0.000066 -0.019884 0.004054 -0.000611 8 C 0.003154 -0.001739 -0.000066 -0.001186 0.000904 9 H 0.000084 -0.000019 -0.003397 0.000561 0.000058 10 C -0.000205 0.000184 0.007246 -0.000583 -0.000455 11 H 0.000014 -0.000020 0.001092 -0.000128 -0.000004 12 H 0.000036 0.000002 0.000840 -0.000569 -0.000143 13 H -0.000035 0.000009 -0.000133 0.000050 0.000020 14 C 0.002208 0.000206 0.007282 -0.002831 -0.000291 15 H 0.000005 -0.000030 0.000573 -0.000096 -0.000034 16 H 0.000142 0.000060 -0.000579 -0.000163 -0.000058 17 H 0.000182 0.000021 0.000322 0.000020 0.000012 18 O -0.002733 -0.000469 -0.003934 0.000810 0.000125 19 O 0.002189 0.000153 0.002190 -0.000837 -0.000073 20 H 0.000153 -0.000935 0.000539 -0.000669 0.000114 21 O 0.002190 0.000539 0.102478 -0.016112 -0.002829 22 O -0.000837 -0.000669 -0.016112 0.036329 0.003548 23 H -0.000073 0.000114 -0.002829 0.003548 -0.002503 Mulliken charges and spin densities: 1 2 1 H 0.291124 -0.000910 2 C -1.411616 0.007602 3 H 0.323842 -0.006016 4 H 0.213397 0.003635 5 C 1.782223 0.023989 6 C 1.131647 -0.008279 7 H 0.316039 0.023073 8 C -0.789412 1.034631 9 H 0.411873 -0.116881 10 C -1.127222 -0.078400 11 H 0.262395 -0.007917 12 H 0.292473 0.045442 13 H 0.266801 0.018862 14 C -1.327043 -0.009141 15 H 0.304514 0.000489 16 H 0.255216 -0.002177 17 H 0.246186 0.000729 18 O -0.585263 0.002484 19 O -0.465208 -0.000253 20 H 0.281583 -0.000194 21 O -0.540260 0.036202 22 O -0.280566 0.034028 23 H 0.147277 -0.000998 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.583253 0.004311 5 C 1.782223 0.023989 6 C 1.447685 0.014794 8 C -0.377539 0.917750 10 C -0.305553 -0.022014 14 C -0.521126 -0.010100 18 O -0.585263 0.002484 19 O -0.183624 -0.000446 21 O -0.540260 0.036202 22 O -0.133289 0.033029 Electronic spatial extent (au): = 1569.6798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6368 Y= -0.2328 Z= -0.6867 Tot= 3.7084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2858 YY= -53.2191 ZZ= -63.1767 XY= -3.0860 XZ= 2.4763 YZ= -3.7030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0586 YY= 7.0081 ZZ= -2.9495 XY= -3.0860 XZ= 2.4763 YZ= -3.7030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5035 YYY= 45.2828 ZZZ= 0.7153 XYY= -2.7843 XXY= 1.7927 XXZ= 3.3196 XZZ= 1.9311 YZZ= 4.5225 YYZ= -4.7095 XYZ= 0.7499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1030.1352 YYYY= -559.2740 ZZZZ= -342.1325 XXXY= -4.0102 XXXZ= 5.1092 YYYX= -17.8427 YYYZ= -16.7744 ZZZX= -2.5627 ZZZY= -1.5609 XXYY= -256.9172 XXZZ= -234.8935 YYZZ= -168.5067 XXYZ= 0.8846 YYXZ= -8.4134 ZZXY= -0.9693 N-N= 6.115678150559D+02 E-N=-2.481392188870D+03 KE= 5.336782632668D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27337 -0.09754 -0.09119 2 C(13) 0.00442 4.97022 1.77350 1.65789 3 H(1) 0.00122 5.46952 1.95166 1.82443 4 H(1) 0.00085 3.81974 1.36298 1.27413 5 C(13) 0.00202 2.27092 0.81032 0.75750 6 C(13) -0.01395 -15.68285 -5.59603 -5.23124 7 H(1) 0.00711 31.80105 11.34740 10.60769 8 C(13) 0.03905 43.90364 15.66591 14.64468 9 H(1) -0.01292 -57.75596 -20.60876 -19.26531 10 C(13) -0.02617 -29.41821 -10.49715 -9.81286 11 H(1) 0.00517 23.11451 8.24783 7.71017 12 H(1) 0.02871 128.33710 45.79387 42.80865 13 H(1) 0.00904 40.42808 14.42574 13.48536 14 C(13) 0.00021 0.23648 0.08438 0.07888 15 H(1) -0.00001 -0.03496 -0.01247 -0.01166 16 H(1) 0.00022 0.99454 0.35488 0.33174 17 H(1) 0.00022 0.99895 0.35645 0.33321 18 O(17) -0.00046 0.27694 0.09882 0.09238 19 O(17) 0.00038 -0.22881 -0.08165 -0.07632 20 H(1) 0.00000 0.00316 0.00113 0.00105 21 O(17) 0.14087 -85.39504 -30.47107 -28.48472 22 O(17) -0.00284 1.72140 0.61424 0.57420 23 H(1) -0.00049 -2.17488 -0.77605 -0.72546 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003667 -0.003299 -0.000367 2 Atom 0.014466 -0.006178 -0.008288 3 Atom 0.006210 0.001254 -0.007464 4 Atom 0.003338 -0.001003 -0.002335 5 Atom 0.013178 -0.007330 -0.005848 6 Atom 0.011172 -0.000899 -0.010273 7 Atom 0.000524 0.001804 -0.002328 8 Atom -0.465941 0.072662 0.393279 9 Atom -0.068260 0.037088 0.031172 10 Atom 0.003634 -0.000896 -0.002738 11 Atom -0.001106 -0.001310 0.002415 12 Atom 0.009611 -0.003304 -0.006307 13 Atom 0.013733 -0.008384 -0.005349 14 Atom 0.004203 -0.002956 -0.001247 15 Atom 0.000943 -0.001602 0.000659 16 Atom 0.002068 -0.003259 0.001192 17 Atom 0.002289 -0.001567 -0.000722 18 Atom 0.005284 -0.002506 -0.002779 19 Atom 0.004064 -0.001366 -0.002698 20 Atom 0.001920 -0.000304 -0.001617 21 Atom -0.141580 -0.052245 0.193825 22 Atom 0.011027 0.079701 -0.090728 23 Atom 0.000019 0.006642 -0.006662 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001100 -0.004692 0.000310 2 Atom 0.001351 -0.005241 0.000295 3 Atom -0.007745 -0.003939 0.003397 4 Atom -0.002537 -0.000539 0.000031 5 Atom 0.000533 0.003459 0.000152 6 Atom 0.006394 -0.005215 -0.004439 7 Atom 0.011051 -0.009563 -0.005952 8 Atom -0.227204 -0.279719 0.760784 9 Atom -0.007166 -0.014831 -0.037123 10 Atom -0.012308 0.002926 0.009189 11 Atom -0.006228 0.009698 -0.007789 12 Atom -0.010993 -0.000466 0.001567 13 Atom 0.004587 0.007530 0.000849 14 Atom -0.002913 0.004609 -0.000319 15 Atom -0.004624 0.005533 -0.003580 16 Atom -0.000013 0.005077 0.000388 17 Atom -0.001051 0.002136 -0.000445 18 Atom 0.000686 0.000067 0.000400 19 Atom 0.003254 -0.001403 -0.000441 20 Atom 0.002105 -0.001524 -0.000224 21 Atom -0.035245 0.011565 0.088930 22 Atom 0.106493 0.006284 0.015416 23 Atom -0.000954 0.001542 -0.001343 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.018 -0.720 -0.673 0.4592 0.6821 0.5691 1 H(1) Bbb -0.0031 -1.649 -0.589 -0.550 -0.3103 0.7234 -0.6167 Bcc 0.0069 3.667 1.309 1.223 0.8324 -0.1066 -0.5439 Baa -0.0095 -1.280 -0.457 -0.427 0.2194 -0.1726 0.9603 2 C(13) Bbb -0.0061 -0.825 -0.294 -0.275 -0.0185 0.9833 0.1809 Bcc 0.0157 2.105 0.751 0.702 0.9755 0.0574 -0.2125 Baa -0.0088 -4.698 -1.676 -1.567 0.1412 -0.2174 0.9658 3 H(1) Bbb -0.0044 -2.328 -0.831 -0.776 0.6098 0.7876 0.0881 Bcc 0.0132 7.025 2.507 2.343 0.7798 -0.5765 -0.2438 Baa -0.0025 -1.330 -0.474 -0.444 0.2740 0.4493 0.8503 4 H(1) Bbb -0.0021 -1.094 -0.391 -0.365 0.3203 0.7911 -0.5212 Bcc 0.0045 2.424 0.865 0.809 0.9068 -0.4152 -0.0729 Baa -0.0073 -0.986 -0.352 -0.329 -0.0145 0.9976 -0.0680 5 C(13) Bbb -0.0065 -0.866 -0.309 -0.289 -0.1749 0.0644 0.9825 Bcc 0.0138 1.852 0.661 0.618 0.9845 0.0261 0.1735 Baa -0.0124 -1.660 -0.592 -0.554 0.1299 0.2941 0.9469 6 C(13) Bbb -0.0032 -0.434 -0.155 -0.145 -0.4583 0.8647 -0.2057 Bcc 0.0156 2.093 0.747 0.698 0.8792 0.4073 -0.2471 Baa -0.0117 -6.268 -2.236 -2.091 0.7580 -0.3878 0.5245 7 H(1) Bbb -0.0064 -3.400 -1.213 -1.134 -0.1335 0.6948 0.7067 Bcc 0.0181 9.668 3.450 3.225 0.6385 0.6057 -0.4749 Baa -0.5492 -73.699 -26.298 -24.583 0.9733 0.1771 0.1459 8 C(13) Bbb -0.5445 -73.068 -26.072 -24.373 -0.0444 0.7693 -0.6373 Bcc 1.0937 146.768 52.370 48.956 -0.2251 0.6139 0.7566 Baa -0.0720 -38.428 -13.712 -12.818 0.9743 0.1272 0.1858 9 H(1) Bbb 0.0005 0.259 0.092 0.086 -0.2224 0.6724 0.7060 Bcc 0.0715 38.170 13.620 12.732 0.0351 0.7291 -0.6835 Baa -0.0169 -2.273 -0.811 -0.758 0.4866 0.6843 -0.5430 10 C(13) Bbb 0.0021 0.288 0.103 0.096 0.5369 0.2561 0.8038 Bcc 0.0148 1.986 0.709 0.662 0.6892 -0.6827 -0.2428 Baa -0.0092 -4.918 -1.755 -1.640 0.7414 -0.0731 -0.6670 11 H(1) Bbb -0.0070 -3.721 -1.328 -1.241 0.3791 0.8658 0.3266 Bcc 0.0162 8.640 3.083 2.882 0.5537 -0.4950 0.6696 Baa -0.0100 -5.309 -1.894 -1.771 0.4619 0.8347 -0.3000 12 H(1) Bbb -0.0060 -3.209 -1.145 -1.071 0.1938 0.2351 0.9525 Bcc 0.0160 8.518 3.040 2.841 0.8655 -0.4981 -0.0531 Baa -0.0095 -5.081 -1.813 -1.695 -0.2844 0.9001 0.3300 13 H(1) Bbb -0.0077 -4.086 -1.458 -1.363 -0.2276 -0.3977 0.8888 Bcc 0.0172 9.166 3.271 3.058 0.9313 0.1777 0.3180 Baa -0.0049 -0.657 -0.235 -0.219 0.4980 0.6523 -0.5714 14 C(13) Bbb -0.0026 -0.353 -0.126 -0.118 -0.1549 0.7152 0.6816 Bcc 0.0075 1.010 0.361 0.337 0.8532 -0.2509 0.4572 Baa -0.0053 -2.824 -1.008 -0.942 0.7276 0.6132 -0.3076 15 H(1) Bbb -0.0041 -2.197 -0.784 -0.733 -0.2247 0.6367 0.7376 Bcc 0.0094 5.021 1.792 1.675 0.6482 -0.4676 0.6011 Baa -0.0037 -1.962 -0.700 -0.654 -0.5391 -0.5822 0.6086 16 H(1) Bbb -0.0031 -1.630 -0.582 -0.544 -0.4092 0.8126 0.4149 Bcc 0.0067 3.592 1.282 1.198 0.7361 0.0253 0.6764 Baa -0.0019 -1.019 -0.364 -0.340 0.4651 0.6612 -0.5886 17 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 -0.1698 0.7192 0.6738 Bcc 0.0036 1.945 0.694 0.649 0.8688 -0.2134 0.4467 Baa -0.0031 0.223 0.080 0.074 0.0433 -0.6057 0.7945 18 O(17) Bbb -0.0023 0.164 0.059 0.055 -0.0773 0.7909 0.6071 Bcc 0.0053 -0.387 -0.138 -0.129 0.9961 0.0877 0.0126 Baa -0.0031 0.225 0.080 0.075 0.3900 -0.5377 0.7475 19 O(17) Bbb -0.0027 0.197 0.070 0.066 -0.2192 0.7342 0.6425 Bcc 0.0058 -0.422 -0.151 -0.141 0.8944 0.4144 -0.1684 Baa -0.0024 -1.282 -0.458 -0.428 0.4675 -0.3835 0.7965 20 H(1) Bbb -0.0012 -0.629 -0.225 -0.210 -0.2727 0.7945 0.5426 Bcc 0.0036 1.911 0.682 0.638 0.8409 0.4708 -0.2668 Baa -0.1592 11.518 4.110 3.842 0.9034 0.4078 -0.1323 21 O(17) Bbb -0.0634 4.589 1.637 1.531 -0.4287 0.8596 -0.2779 Bcc 0.2226 -16.107 -5.747 -5.373 0.0004 0.3078 0.9515 Baa -0.0924 6.685 2.386 2.230 0.0856 -0.1413 0.9863 22 O(17) Bbb -0.0659 4.769 1.702 1.591 0.8054 -0.5729 -0.1520 Bcc 0.1583 -11.455 -4.087 -3.821 0.5865 0.8073 0.0648 Baa -0.0071 -3.783 -1.350 -1.262 -0.2008 0.0815 0.9762 23 H(1) Bbb 0.0001 0.072 0.026 0.024 0.9664 0.1797 0.1838 Bcc 0.0070 3.711 1.324 1.238 -0.1604 0.9803 -0.1148 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000427887 -0.000854684 0.003572929 2 6 -0.000294866 0.000767198 0.000783707 3 1 0.002264807 0.002849857 0.000408059 4 1 -0.003369252 0.002132831 -0.000170783 5 6 0.003739306 0.003076455 0.000241342 6 6 -0.001101492 0.004896693 0.004108894 7 1 0.000296617 -0.001644004 0.002350077 8 6 0.000133739 0.000837734 -0.000036522 9 1 0.000429292 0.002359352 -0.002535578 10 6 0.000568711 0.000101308 -0.000069381 11 1 0.000050532 -0.001987784 0.003459570 12 1 0.002815584 -0.002544620 -0.002144402 13 1 0.002855697 0.003036370 0.000967306 14 6 -0.000518580 0.000038336 -0.001350636 15 1 0.002134187 0.002966230 -0.000964290 16 1 0.000611625 -0.002222484 -0.002891189 17 1 -0.003401169 0.001378528 -0.001296780 18 8 -0.006036393 0.002359169 -0.014308674 19 8 -0.005796344 0.000594766 0.017520508 20 1 0.004153075 -0.009963111 -0.002744904 21 8 0.010620916 0.007315794 -0.010422801 22 8 -0.018269837 -0.007424455 0.003159872 23 1 0.008541731 -0.008069479 0.002363679 ------------------------------------------------------------------- Cartesian Forces: Max 0.018269837 RMS 0.005049191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019097533 RMS 0.003865430 Search for a local minimum. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00326 0.00327 0.00359 0.00582 Eigenvalues --- 0.00841 0.00873 0.00879 0.00944 0.01081 Eigenvalues --- 0.04009 0.04511 0.05133 0.05500 0.05503 Eigenvalues --- 0.05686 0.05726 0.05854 0.06866 0.07125 Eigenvalues --- 0.07245 0.08605 0.15670 0.15844 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16999 0.18191 0.19691 0.22055 0.25000 Eigenvalues --- 0.25000 0.27411 0.29126 0.29132 0.33245 Eigenvalues --- 0.33286 0.33291 0.33971 0.34000 0.34036 Eigenvalues --- 0.34150 0.34214 0.34273 0.34282 0.34325 Eigenvalues --- 0.34408 0.35221 0.35653 0.36433 0.37745 Eigenvalues --- 0.38748 0.51513 0.52506 RFO step: Lambda=-4.73613261D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05106764 RMS(Int)= 0.00190908 Iteration 2 RMS(Cart)= 0.00170265 RMS(Int)= 0.00001194 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06785 -0.00363 0.00000 -0.01044 -0.01044 2.05741 R2 2.07078 -0.00358 0.00000 -0.01034 -0.01034 2.06045 R3 2.06970 -0.00395 0.00000 -0.01138 -0.01138 2.05832 R4 2.89740 -0.00690 0.00000 -0.02330 -0.02330 2.87411 R5 2.93445 -0.00767 0.00000 -0.02749 -0.02749 2.90695 R6 2.89729 -0.00690 0.00000 -0.02330 -0.02330 2.87399 R7 2.73291 -0.01038 0.00000 -0.02647 -0.02647 2.70644 R8 2.07270 -0.00279 0.00000 -0.00808 -0.00808 2.06462 R9 2.81844 -0.00672 0.00000 -0.01991 -0.01991 2.79853 R10 2.76710 -0.00947 0.00000 -0.02566 -0.02566 2.74144 R11 2.05318 -0.00346 0.00000 -0.00968 -0.00968 2.04350 R12 2.81924 -0.00676 0.00000 -0.02005 -0.02005 2.79919 R13 2.07379 -0.00395 0.00000 -0.01146 -0.01146 2.06233 R14 2.08552 -0.00429 0.00000 -0.01269 -0.01269 2.07283 R15 2.07330 -0.00425 0.00000 -0.01233 -0.01233 2.06097 R16 2.06857 -0.00374 0.00000 -0.01075 -0.01075 2.05782 R17 2.06647 -0.00365 0.00000 -0.01046 -0.01046 2.05601 R18 2.06871 -0.00384 0.00000 -0.01105 -0.01105 2.05767 R19 2.74738 -0.01751 0.00000 -0.04582 -0.04582 2.70155 R20 1.85068 -0.01110 0.00000 -0.02135 -0.02135 1.82934 R21 2.77928 -0.01910 0.00000 -0.05286 -0.05286 2.72642 R22 1.84118 -0.01196 0.00000 -0.02258 -0.02258 1.81860 A1 1.89532 0.00067 0.00000 0.00294 0.00292 1.89823 A2 1.88889 0.00070 0.00000 0.00552 0.00552 1.89441 A3 1.93301 -0.00063 0.00000 -0.00380 -0.00381 1.92920 A4 1.89484 0.00069 0.00000 0.00418 0.00417 1.89901 A5 1.93980 -0.00090 0.00000 -0.00611 -0.00613 1.93367 A6 1.91086 -0.00047 0.00000 -0.00222 -0.00223 1.90863 A7 1.92315 -0.00045 0.00000 -0.00721 -0.00723 1.91592 A8 1.95597 0.00019 0.00000 -0.00077 -0.00083 1.95515 A9 1.91889 0.00008 0.00000 0.00328 0.00328 1.92217 A10 1.96576 -0.00030 0.00000 -0.00449 -0.00452 1.96124 A11 1.92501 0.00017 0.00000 0.00260 0.00262 1.92763 A12 1.76982 0.00040 0.00000 0.00815 0.00815 1.77797 A13 1.90140 0.00039 0.00000 0.00052 0.00047 1.90187 A14 2.00649 -0.00239 0.00000 -0.01501 -0.01503 1.99146 A15 1.95496 0.00063 0.00000 0.00301 0.00300 1.95796 A16 1.91609 0.00062 0.00000 0.00088 0.00083 1.91692 A17 1.85942 0.00004 0.00000 0.00918 0.00916 1.86858 A18 1.81907 0.00090 0.00000 0.00327 0.00327 1.82234 A19 2.07675 0.00054 0.00000 0.00218 0.00218 2.07892 A20 2.11994 -0.00168 0.00000 -0.00726 -0.00726 2.11268 A21 2.06592 0.00113 0.00000 0.00587 0.00587 2.07179 A22 1.95153 -0.00059 0.00000 -0.00372 -0.00372 1.94781 A23 1.94619 -0.00093 0.00000 -0.00596 -0.00597 1.94022 A24 1.94433 -0.00028 0.00000 -0.00126 -0.00127 1.94307 A25 1.86612 0.00065 0.00000 0.00311 0.00309 1.86921 A26 1.89113 0.00059 0.00000 0.00415 0.00414 1.89527 A27 1.86018 0.00069 0.00000 0.00446 0.00446 1.86463 A28 1.93509 -0.00057 0.00000 -0.00368 -0.00368 1.93141 A29 1.93546 -0.00061 0.00000 -0.00372 -0.00373 1.93173 A30 1.90767 -0.00064 0.00000 -0.00363 -0.00363 1.90403 A31 1.90479 0.00058 0.00000 0.00303 0.00302 1.90781 A32 1.88256 0.00061 0.00000 0.00376 0.00375 1.88631 A33 1.89714 0.00069 0.00000 0.00461 0.00460 1.90174 A34 1.92739 -0.00362 0.00000 -0.01422 -0.01422 1.91316 A35 1.72616 -0.00067 0.00000 -0.00408 -0.00408 1.72209 A36 1.91585 -0.00206 0.00000 -0.00809 -0.00809 1.90776 A37 1.74452 -0.00106 0.00000 -0.00642 -0.00642 1.73810 D1 1.03675 0.00008 0.00000 0.00304 0.00304 1.03979 D2 -3.04279 -0.00053 0.00000 -0.00902 -0.00901 -3.05180 D3 -1.08859 0.00011 0.00000 0.00235 0.00236 -1.08624 D4 -1.07170 0.00025 0.00000 0.00600 0.00599 -1.06571 D5 1.13195 -0.00035 0.00000 -0.00606 -0.00606 1.12588 D6 3.08614 0.00029 0.00000 0.00531 0.00531 3.09145 D7 3.11831 0.00026 0.00000 0.00611 0.00610 3.12441 D8 -0.96123 -0.00034 0.00000 -0.00595 -0.00595 -0.96718 D9 0.99296 0.00030 0.00000 0.00542 0.00542 0.99838 D10 -1.00930 0.00014 0.00000 -0.02517 -0.02517 -1.03447 D11 1.14926 -0.00047 0.00000 -0.03445 -0.03443 1.11483 D12 -3.06184 -0.00053 0.00000 -0.03863 -0.03862 -3.10046 D13 3.07575 0.00047 0.00000 -0.01512 -0.01514 3.06061 D14 -1.04888 -0.00014 0.00000 -0.02440 -0.02440 -1.07328 D15 1.02321 -0.00020 0.00000 -0.02858 -0.02859 0.99462 D16 1.11241 0.00005 0.00000 -0.02411 -0.02411 1.08829 D17 -3.01222 -0.00055 0.00000 -0.03338 -0.03338 -3.04559 D18 -0.94013 -0.00062 0.00000 -0.03756 -0.03756 -0.97769 D19 -0.92924 0.00033 0.00000 0.00606 0.00606 -0.92318 D20 -3.04817 0.00041 0.00000 0.00724 0.00724 -3.04093 D21 1.14377 0.00034 0.00000 0.00617 0.00618 1.14995 D22 1.25106 -0.00036 0.00000 -0.00773 -0.00773 1.24333 D23 -0.86787 -0.00029 0.00000 -0.00655 -0.00655 -0.87441 D24 -2.95911 -0.00035 0.00000 -0.00762 -0.00762 -2.96672 D25 -2.97495 -0.00007 0.00000 -0.00198 -0.00199 -2.97694 D26 1.18931 0.00000 0.00000 -0.00080 -0.00080 1.18850 D27 -0.90194 -0.00006 0.00000 -0.00187 -0.00187 -0.90381 D28 1.11328 -0.00076 0.00000 -0.03332 -0.03333 1.07996 D29 -1.01095 -0.00035 0.00000 -0.02816 -0.02816 -1.03911 D30 -3.09739 -0.00029 0.00000 -0.02853 -0.02853 -3.12592 D31 0.54593 0.00013 0.00000 -0.00598 -0.00598 0.53995 D32 -2.81578 0.00021 0.00000 -0.00107 -0.00107 -2.81685 D33 2.69668 -0.00063 0.00000 -0.01563 -0.01562 2.68105 D34 -0.66503 -0.00054 0.00000 -0.01072 -0.01071 -0.67574 D35 -1.60066 0.00014 0.00000 -0.00304 -0.00304 -1.60370 D36 1.32082 0.00022 0.00000 0.00187 0.00186 1.32269 D37 1.42712 0.00116 0.00000 0.02423 0.02425 1.45137 D38 -0.65034 0.00031 0.00000 0.01615 0.01615 -0.63420 D39 -2.67620 -0.00081 0.00000 0.00974 0.00972 -2.66648 D40 0.55687 -0.00009 0.00000 -0.00123 -0.00122 0.55565 D41 -1.53141 0.00011 0.00000 0.00142 0.00142 -1.53000 D42 2.67588 0.00005 0.00000 0.00060 0.00059 2.67648 D43 -2.80351 -0.00007 0.00000 0.00321 0.00322 -2.80029 D44 1.39139 0.00013 0.00000 0.00587 0.00586 1.39725 D45 -0.68450 0.00007 0.00000 0.00504 0.00504 -0.67946 D46 1.72267 -0.00148 0.00000 -0.13991 -0.13991 1.58276 D47 2.00050 -0.00069 0.00000 -0.08263 -0.08263 1.91787 Item Value Threshold Converged? Maximum Force 0.019098 0.000450 NO RMS Force 0.003865 0.000300 NO Maximum Displacement 0.219668 0.001800 NO RMS Displacement 0.051217 0.001200 NO Predicted change in Energy=-2.490016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.960673 -1.367603 -1.893848 2 6 0 0.920912 -1.795988 -0.893721 3 1 0 0.097737 -2.509676 -0.850400 4 1 0 1.854421 -2.324906 -0.706107 5 6 0 0.742832 -0.702558 0.148328 6 6 0 -0.561318 0.066995 -0.122467 7 1 0 -0.514689 0.503935 -1.122753 8 6 0 -1.786683 -0.753920 0.010576 9 1 0 -1.797380 -1.572606 0.716980 10 6 0 -3.067302 -0.318392 -0.593157 11 1 0 -2.906088 0.250864 -1.510206 12 1 0 -3.629147 0.327409 0.092735 13 1 0 -3.708517 -1.170637 -0.821122 14 6 0 0.808447 -1.249606 1.565868 15 1 0 0.109984 -2.075518 1.691702 16 1 0 0.578304 -0.470388 2.289460 17 1 0 1.812789 -1.624371 1.756885 18 8 0 1.863755 0.188574 0.124284 19 8 0 1.946148 0.821767 -1.154793 20 1 0 1.405849 1.602535 -0.966152 21 8 0 -0.756046 1.160331 0.810943 22 8 0 -0.016796 2.312935 0.356452 23 1 0 -0.749019 2.880118 0.095126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088737 0.000000 3 H 1.771376 1.090341 0.000000 4 H 1.768034 1.089217 1.772258 0.000000 5 C 2.158755 1.520911 2.163165 2.144226 0.000000 6 C 2.740861 2.502508 2.757440 3.449293 1.538294 7 H 2.504782 2.720855 3.087247 3.713303 2.156996 8 C 3.398736 3.038870 2.715695 4.029798 2.533784 9 H 3.803329 3.167550 2.631777 3.990838 2.744636 10 C 4.360874 4.263740 3.858157 5.316222 3.900577 11 H 4.209330 4.383558 4.132661 5.472076 4.119996 12 H 5.280722 5.117123 4.777889 6.143488 4.492006 13 H 4.794880 4.672039 4.035029 5.682592 4.579677 14 C 3.465072 2.522055 2.816245 2.722536 1.520850 15 H 3.752464 2.723996 2.578939 2.975692 2.160444 16 H 4.295494 3.465147 3.774701 3.747151 2.159958 17 H 3.757643 2.801894 3.243933 2.561018 2.140561 18 O 2.703719 2.421524 3.368884 2.647115 1.432188 19 O 2.512111 2.823457 3.822014 3.179824 2.338730 20 H 3.143330 3.433712 4.316809 3.961519 2.644828 21 O 4.080866 3.802354 4.118004 4.611167 2.481138 22 O 4.423308 4.396076 4.972644 5.112735 3.116656 23 H 4.992213 5.062850 5.537228 5.874704 3.881238 6 7 8 9 10 6 C 0.000000 7 H 1.092549 0.000000 8 C 1.480919 2.117688 0.000000 9 H 2.218291 3.056458 1.081373 0.000000 10 C 2.578764 2.733591 1.481270 2.214094 0.000000 11 H 2.730856 2.435765 2.139026 3.084579 1.091339 12 H 3.086373 3.347897 2.137918 2.712030 1.096894 13 H 3.453218 3.618799 2.135139 2.485916 1.090618 14 C 2.541686 3.471927 3.065834 2.759579 4.533207 15 H 2.886558 3.868456 2.858348 2.200237 4.289897 16 H 2.721197 3.713104 3.296493 3.054743 4.650056 17 H 3.468294 4.270732 4.094322 3.757313 5.571674 18 O 2.440624 2.703988 3.771859 4.105722 5.008698 19 O 2.814740 2.481485 4.216030 4.821884 5.172048 20 H 2.634281 2.218089 4.086459 4.814056 4.882434 21 O 1.450709 2.056281 2.316712 2.926115 3.082210 22 O 2.360109 2.389231 3.557770 4.289276 4.138988 23 H 2.827762 2.680370 3.780228 4.616547 4.009817 11 12 13 14 15 11 H 0.000000 12 H 1.760140 0.000000 13 H 1.771833 1.756581 0.000000 14 C 5.050881 4.934504 5.109493 0.000000 15 H 4.976038 4.723543 4.659833 1.088951 0.000000 16 H 5.205637 4.812974 5.342556 1.087995 1.775692 17 H 6.038061 6.016103 6.110385 1.088870 1.762761 18 O 5.042503 5.494746 5.813042 2.293513 3.264755 19 O 4.898616 5.734512 6.004685 3.603740 4.457386 20 H 4.551463 5.300790 5.819644 3.860405 4.719273 21 O 3.292042 3.076408 4.100503 2.970748 3.463591 22 O 4.010555 4.130488 5.210638 3.851676 4.588844 23 H 3.760720 3.848566 5.099681 4.652246 5.276861 16 17 18 19 20 16 H 0.000000 17 H 1.771797 0.000000 18 O 2.602807 2.440236 0.000000 19 O 3.924735 3.805160 1.429601 0.000000 20 H 3.947260 4.241869 1.843371 0.968043 0.000000 21 O 2.574052 3.904904 2.877354 3.358661 2.833268 22 O 3.440575 4.561904 2.846626 2.891469 2.068301 23 H 4.219333 5.441940 3.751245 3.614282 2.720659 21 22 23 21 O 0.000000 22 O 1.442758 0.000000 23 H 1.862823 0.962360 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 1 0 0.986436 -1.389178 -1.868901 2 6 0 0.953872 -1.795538 -0.859366 3 1 0 0.144393 -2.523620 -0.800361 4 1 0 1.897101 -2.302197 -0.659344 5 6 0 0.754003 -0.682434 0.157601 6 6 0 -0.564299 0.055813 -0.131219 7 1 0 -0.525033 0.470851 -1.141103 8 6 0 -1.773942 -0.785086 0.019695 9 1 0 -1.769732 -1.587658 0.744421 10 6 0 -3.062037 -0.387791 -0.594414 11 1 0 -2.910805 0.163569 -1.524012 12 1 0 -3.636736 0.262519 0.076403 13 1 0 -3.686691 -1.257032 -0.803396 14 6 0 0.828653 -1.195966 1.587181 15 1 0 0.145920 -2.031984 1.731282 16 1 0 0.583019 -0.405126 2.292849 17 1 0 1.839763 -1.547114 1.787158 18 8 0 1.857780 0.229124 0.114016 19 8 0 1.929338 0.834711 -1.179005 20 1 0 1.374091 1.609105 -1.008353 21 8 0 -0.780708 1.166050 0.777131 22 8 0 -0.063097 2.321968 0.297092 23 1 0 -0.805732 2.869047 0.022620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5541386 1.1139137 0.8703444 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 617.6956872507 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 = 617.6802550794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.43D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.009476 0.000469 -0.009209 Ang= 1.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 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) = -537.155292958 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000049444 -0.000481915 0.000083978 2 6 -0.000219444 -0.001162041 -0.000651110 3 1 0.000364073 -0.000003581 -0.000088160 4 1 -0.000007313 -0.000134667 -0.000191208 5 6 0.002795294 -0.000148839 0.001506568 6 6 -0.002438837 0.001323591 0.004963176 7 1 -0.000793999 -0.000188084 -0.000501854 8 6 -0.001011701 -0.001472665 -0.000991527 9 1 -0.000001337 0.000000394 -0.000361749 10 6 -0.000241161 -0.000256788 0.000031594 11 1 -0.000084434 -0.000021508 -0.000062095 12 1 -0.000166621 0.000131501 -0.000052122 13 1 -0.000243299 0.000258282 -0.000035899 14 6 -0.000608154 -0.000677427 0.000446669 15 1 0.000299645 0.000168302 0.000428765 16 1 0.000069463 -0.000211895 0.000170576 17 1 -0.000079517 -0.000052935 0.000045754 18 8 -0.000483007 0.000016967 -0.005571132 19 8 -0.002183266 0.000849254 0.006431480 20 1 0.002850270 0.002578961 -0.001847867 21 8 0.005140423 0.002464998 -0.004184801 22 8 -0.004431881 -0.004597048 0.000783057 23 1 0.001524245 0.001617144 -0.000352095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431480 RMS 0.001882139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010623370 RMS 0.001659245 Search for a local minimum. Step number 2 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-2.49D-03 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8118D-01 Trust test= 7.10D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00326 0.00327 0.00363 0.00754 Eigenvalues --- 0.00851 0.00873 0.00878 0.00942 0.01222 Eigenvalues --- 0.04055 0.04587 0.05277 0.05542 0.05561 Eigenvalues --- 0.05715 0.05763 0.05887 0.06774 0.07158 Eigenvalues --- 0.07292 0.08499 0.15173 0.15683 0.15805 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16258 Eigenvalues --- 0.16908 0.17866 0.19590 0.21636 0.22414 Eigenvalues --- 0.25084 0.27763 0.29120 0.29809 0.32000 Eigenvalues --- 0.33264 0.33328 0.33925 0.33986 0.34022 Eigenvalues --- 0.34162 0.34183 0.34259 0.34288 0.34329 Eigenvalues --- 0.34389 0.35037 0.35318 0.36272 0.37389 Eigenvalues --- 0.40369 0.51390 0.52302 RFO step: Lambda=-3.90939915D-03 EMin= 2.42420136D-03 Quartic linear search produced a step of -0.20591. Iteration 1 RMS(Cart)= 0.09878241 RMS(Int)= 0.01886168 Iteration 2 RMS(Cart)= 0.03219690 RMS(Int)= 0.00305305 Iteration 3 RMS(Cart)= 0.00291544 RMS(Int)= 0.00002159 Iteration 4 RMS(Cart)= 0.00001281 RMS(Int)= 0.00002014 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 -0.00027 0.00215 -0.01259 -0.01044 2.04697 R2 2.06045 -0.00028 0.00213 -0.01251 -0.01038 2.05007 R3 2.05832 0.00003 0.00234 -0.01297 -0.01063 2.04769 R4 2.87411 0.00187 0.00480 -0.02135 -0.01655 2.85755 R5 2.90695 0.00209 0.00566 -0.02514 -0.01948 2.88747 R6 2.87399 0.00128 0.00480 -0.02303 -0.01823 2.85576 R7 2.70644 0.00231 0.00545 -0.02542 -0.01997 2.68647 R8 2.06462 0.00035 0.00166 -0.00841 -0.00674 2.05787 R9 2.79853 0.00207 0.00410 -0.01766 -0.01356 2.78497 R10 2.74144 -0.00310 0.00528 -0.03641 -0.03113 2.71032 R11 2.04350 -0.00024 0.00199 -0.01164 -0.00965 2.03385 R12 2.79919 0.00072 0.00413 -0.02117 -0.01704 2.78215 R13 2.06233 0.00003 0.00236 -0.01305 -0.01069 2.05164 R14 2.07283 0.00013 0.00261 -0.01421 -0.01159 2.06124 R15 2.06097 -0.00005 0.00254 -0.01424 -0.01170 2.04926 R16 2.05782 -0.00027 0.00221 -0.01296 -0.01075 2.04707 R17 2.05601 -0.00005 0.00215 -0.01210 -0.00995 2.04606 R18 2.05767 -0.00005 0.00227 -0.01276 -0.01049 2.04718 R19 2.70155 -0.00254 0.00944 -0.05807 -0.04863 2.65292 R20 1.82934 0.00013 0.00440 -0.02429 -0.01990 1.80944 R21 2.72642 -0.00401 0.01088 -0.06982 -0.05894 2.66748 R22 1.81860 -0.00011 0.00465 -0.02610 -0.02145 1.79715 A1 1.89823 -0.00032 -0.00060 0.00200 0.00139 1.89963 A2 1.89441 -0.00031 -0.00114 0.00492 0.00378 1.89819 A3 1.92920 0.00051 0.00078 -0.00149 -0.00070 1.92850 A4 1.89901 -0.00025 -0.00086 0.00290 0.00204 1.90105 A5 1.93367 0.00016 0.00126 -0.00627 -0.00502 1.92865 A6 1.90863 0.00019 0.00046 -0.00174 -0.00128 1.90735 A7 1.91592 -0.00065 0.00149 -0.01004 -0.00860 1.90732 A8 1.95515 -0.00033 0.00017 -0.00483 -0.00471 1.95044 A9 1.92217 0.00096 -0.00068 0.01129 0.01064 1.93281 A10 1.96124 0.00073 0.00093 -0.00376 -0.00289 1.95835 A11 1.92763 0.00020 -0.00054 0.00633 0.00581 1.93344 A12 1.77797 -0.00087 -0.00168 0.00279 0.00113 1.77909 A13 1.90187 0.00022 -0.00010 -0.00531 -0.00546 1.89641 A14 1.99146 0.00080 0.00310 -0.00731 -0.00432 1.98714 A15 1.95796 -0.00149 -0.00062 0.00219 0.00152 1.95948 A16 1.91692 -0.00111 -0.00017 -0.00758 -0.00777 1.90915 A17 1.86858 -0.00081 -0.00189 -0.00414 -0.00599 1.86260 A18 1.82234 0.00231 -0.00067 0.02290 0.02223 1.84457 A19 2.07892 0.00007 -0.00045 0.00277 0.00232 2.08125 A20 2.11268 0.00000 0.00150 -0.00834 -0.00684 2.10584 A21 2.07179 -0.00008 -0.00121 0.00616 0.00496 2.07674 A22 1.94781 -0.00001 0.00077 -0.00434 -0.00358 1.94423 A23 1.94022 0.00014 0.00123 -0.00616 -0.00493 1.93529 A24 1.94307 0.00045 0.00026 0.00097 0.00123 1.94430 A25 1.86921 -0.00013 -0.00064 0.00257 0.00192 1.87113 A26 1.89527 -0.00021 -0.00085 0.00371 0.00286 1.89813 A27 1.86463 -0.00027 -0.00092 0.00383 0.00292 1.86755 A28 1.93141 0.00063 0.00076 -0.00076 -0.00001 1.93140 A29 1.93173 0.00027 0.00077 -0.00278 -0.00202 1.92972 A30 1.90403 -0.00007 0.00075 -0.00479 -0.00405 1.89999 A31 1.90781 -0.00040 -0.00062 0.00194 0.00132 1.90913 A32 1.88631 -0.00029 -0.00077 0.00266 0.00189 1.88820 A33 1.90174 -0.00016 -0.00095 0.00394 0.00299 1.90473 A34 1.91316 0.01062 0.00293 0.01865 0.02158 1.93475 A35 1.72209 0.00544 0.00084 0.02304 0.02388 1.74597 A36 1.90776 -0.00203 0.00167 -0.01590 -0.01423 1.89353 A37 1.73810 0.00406 0.00132 0.01336 0.01468 1.75278 D1 1.03979 0.00002 -0.00063 0.00065 0.00000 1.03980 D2 -3.05180 0.00024 0.00186 -0.01536 -0.01348 -3.06528 D3 -1.08624 -0.00043 -0.00049 -0.00803 -0.00851 -1.09474 D4 -1.06571 -0.00002 -0.00123 0.00327 0.00202 -1.06369 D5 1.12588 0.00020 0.00125 -0.01274 -0.01147 1.11441 D6 3.09145 -0.00047 -0.00109 -0.00541 -0.00650 3.08495 D7 3.12441 0.00008 -0.00126 0.00471 0.00343 3.12784 D8 -0.96718 0.00029 0.00123 -0.01130 -0.01006 -0.97724 D9 0.99838 -0.00038 -0.00112 -0.00397 -0.00508 0.99330 D10 -1.03447 -0.00006 0.00518 0.07188 0.07707 -0.95740 D11 1.11483 -0.00078 0.00709 0.05284 0.05996 1.17479 D12 -3.10046 0.00171 0.00795 0.07913 0.08708 -3.01338 D13 3.06061 0.00033 0.00312 0.08858 0.09169 -3.13089 D14 -1.07328 -0.00039 0.00502 0.06954 0.07458 -0.99870 D15 0.99462 0.00210 0.00589 0.09583 0.10170 1.09632 D16 1.08829 0.00084 0.00497 0.08351 0.08847 1.17676 D17 -3.04559 0.00012 0.00687 0.06447 0.07136 -2.97424 D18 -0.97769 0.00262 0.00773 0.09076 0.09848 -0.87922 D19 -0.92318 0.00037 -0.00125 0.00800 0.00676 -0.91643 D20 -3.04093 0.00027 -0.00149 0.00794 0.00645 -3.03448 D21 1.14995 0.00035 -0.00127 0.00784 0.00656 1.15651 D22 1.24333 -0.00019 0.00159 -0.01193 -0.01034 1.23299 D23 -0.87441 -0.00029 0.00135 -0.01199 -0.01065 -0.88506 D24 -2.96672 -0.00021 0.00157 -0.01210 -0.01053 -2.97726 D25 -2.97694 -0.00012 0.00041 -0.00460 -0.00419 -2.98113 D26 1.18850 -0.00022 0.00017 -0.00466 -0.00449 1.18401 D27 -0.90381 -0.00014 0.00039 -0.00477 -0.00438 -0.90819 D28 1.07996 0.00214 0.00686 0.08546 0.09234 1.17230 D29 -1.03911 0.00219 0.00580 0.08642 0.09219 -0.94692 D30 -3.12592 0.00173 0.00587 0.08639 0.09227 -3.03365 D31 0.53995 -0.00003 0.00123 -0.00369 -0.00246 0.53749 D32 -2.81685 -0.00004 0.00022 0.00032 0.00054 -2.81631 D33 2.68105 -0.00001 0.00322 -0.02166 -0.01841 2.66264 D34 -0.67574 -0.00003 0.00221 -0.01765 -0.01541 -0.69115 D35 -1.60370 -0.00026 0.00063 -0.01806 -0.01746 -1.62116 D36 1.32269 -0.00028 -0.00038 -0.01405 -0.01446 1.30823 D37 1.45137 -0.00107 -0.00499 0.00017 -0.00489 1.44649 D38 -0.63420 0.00005 -0.00332 0.00807 0.00474 -0.62946 D39 -2.66648 0.00058 -0.00200 0.00772 0.00578 -2.66070 D40 0.55565 0.00002 0.00025 0.00232 0.00257 0.55822 D41 -1.53000 0.00010 -0.00029 0.00611 0.00582 -1.52418 D42 2.67648 0.00006 -0.00012 0.00472 0.00460 2.68107 D43 -2.80029 0.00002 -0.00066 0.00591 0.00525 -2.79504 D44 1.39725 0.00010 -0.00121 0.00971 0.00849 1.40575 D45 -0.67946 0.00006 -0.00104 0.00831 0.00727 -0.67218 D46 1.58276 0.00552 0.02881 0.35480 0.38361 1.96637 D47 1.91787 0.00045 0.01701 -0.01239 0.00463 1.92250 Item Value Threshold Converged? Maximum Force 0.010623 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.544793 0.001800 NO RMS Displacement 0.114267 0.001200 NO Predicted change in Energy=-2.574887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.950412 -1.335435 -1.903414 2 6 0 0.909170 -1.777147 -0.915216 3 1 0 0.088871 -2.486323 -0.882420 4 1 0 1.837408 -2.304757 -0.730347 5 6 0 0.725647 -0.706009 0.136253 6 6 0 -0.573505 0.050865 -0.135928 7 1 0 -0.549344 0.428377 -1.157093 8 6 0 -1.788053 -0.761338 0.056743 9 1 0 -1.783022 -1.549004 0.790165 10 6 0 -3.070234 -0.346762 -0.536266 11 1 0 -2.921099 0.179696 -1.473979 12 1 0 -3.607007 0.328636 0.131167 13 1 0 -3.717859 -1.198286 -0.713648 14 6 0 0.770493 -1.279491 1.533694 15 1 0 0.074105 -2.103503 1.631220 16 1 0 0.530913 -0.518008 2.265163 17 1 0 1.768127 -1.655350 1.726156 18 8 0 1.834574 0.183457 0.147770 19 8 0 1.885760 0.933702 -1.037705 20 1 0 1.694142 1.805719 -0.691727 21 8 0 -0.728747 1.190032 0.721531 22 8 0 -0.003882 2.268089 0.169359 23 1 0 -0.718004 2.832136 -0.106864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083210 0.000000 3 H 1.763299 1.084849 0.000000 4 H 1.761373 1.083593 1.764504 0.000000 5 C 2.146378 1.512152 2.147718 2.131432 0.000000 6 C 2.714436 2.479364 2.726411 3.422688 1.527985 7 H 2.432550 2.655203 2.996371 3.653590 2.141303 8 C 3.416284 3.041642 2.716697 4.018161 2.515565 9 H 3.843520 3.195039 2.679569 3.998829 2.726107 10 C 4.360294 4.245617 3.831121 5.287378 3.871699 11 H 4.179550 4.337328 4.064175 5.419306 4.083635 12 H 5.261057 5.091670 4.755089 6.108897 4.454481 13 H 4.819451 4.667452 4.022278 5.664411 4.550759 14 C 3.442268 2.502809 2.785437 2.704692 1.511202 15 H 3.721758 2.699663 2.542667 2.954105 2.147655 16 H 4.268630 3.441413 3.738576 3.724578 2.146049 17 H 3.734271 2.780196 3.211711 2.541837 2.125042 18 O 2.701135 2.414597 3.352088 2.638618 1.421620 19 O 2.602559 2.883996 3.866458 3.253372 2.326520 20 H 3.447923 3.674651 4.586380 4.113154 2.816437 21 O 4.010972 3.763756 4.093500 4.572379 2.460240 22 O 4.265261 4.286479 4.870244 5.011063 3.062445 23 H 4.835272 4.954455 5.434937 5.771182 3.829061 6 7 8 9 10 6 C 0.000000 7 H 1.088980 0.000000 8 C 1.473744 2.103145 0.000000 9 H 2.209108 3.037073 1.076267 0.000000 10 C 2.559694 2.709456 1.472251 2.204931 0.000000 11 H 2.705212 2.405718 2.124252 3.067567 1.085681 12 H 3.057880 3.319468 2.121834 2.699395 1.090759 13 H 3.432361 3.589173 2.123342 2.475490 1.084424 14 C 2.522660 3.449510 2.999337 2.673184 4.461603 15 H 2.860684 3.817564 2.783526 2.112763 4.203690 16 H 2.703442 3.711393 3.211531 2.931360 4.565698 17 H 3.444092 4.245670 4.028971 3.673969 5.499154 18 O 2.428356 2.728685 3.744910 4.062154 4.980580 19 O 2.764162 2.489848 4.191406 4.792171 5.143239 20 H 2.920728 2.673362 4.390406 5.053795 5.230356 21 O 1.434237 2.035075 2.317739 2.935732 3.070236 22 O 2.309492 2.332712 3.517581 4.256870 4.091194 23 H 2.785174 2.628590 3.752976 4.597099 3.977784 11 12 13 14 15 11 H 0.000000 12 H 1.751897 0.000000 13 H 1.764019 1.748569 0.000000 14 C 4.980278 4.869873 5.020204 0.000000 15 H 4.881240 4.660048 4.549376 1.083265 0.000000 16 H 5.136571 4.732138 5.233370 1.082730 1.767584 17 H 5.966330 5.947458 6.021428 1.083322 1.754869 18 O 5.024590 5.443543 5.786257 2.278874 3.245005 19 O 4.885157 5.648262 6.004244 3.571294 4.430561 20 H 4.955433 5.564270 6.189853 3.914607 4.827279 21 O 3.263043 3.061848 4.086391 3.000978 3.509911 22 O 3.946150 4.092120 5.156461 3.878968 4.610200 23 H 3.709187 3.830210 5.060793 4.670389 5.292345 16 17 18 19 20 16 H 0.000000 17 H 1.764873 0.000000 18 O 2.583590 2.424237 0.000000 19 O 3.853831 3.788926 1.403866 0.000000 20 H 3.936497 4.222633 1.831997 0.957514 0.000000 21 O 2.624299 3.916612 2.813007 3.161687 2.871716 22 O 3.527143 4.577883 2.779583 2.609280 1.959219 23 H 4.290661 5.447784 3.687276 3.354118 2.685897 21 22 23 21 O 0.000000 22 O 1.411570 0.000000 23 H 1.839256 0.951009 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 1 0 0.899120 -1.296706 -1.955733 2 6 0 0.842888 -1.775558 -0.985742 3 1 0 -0.004881 -2.452406 -0.977794 4 1 0 1.749880 -2.346510 -0.825886 5 6 0 0.704818 -0.740846 0.108293 6 6 0 -0.563901 0.077197 -0.128133 7 1 0 -0.527373 0.493945 -1.133551 8 6 0 -1.809289 -0.693274 0.037099 9 1 0 -1.833701 -1.509189 0.738553 10 6 0 -3.075490 -0.204844 -0.533596 11 1 0 -2.907950 0.352326 -1.450218 12 1 0 -3.583257 0.464099 0.162423 13 1 0 -3.756924 -1.022263 -0.742044 14 6 0 0.730418 -1.371019 1.481595 15 1 0 0.002063 -2.170018 1.549134 16 1 0 0.523198 -0.630465 2.243792 17 1 0 1.712807 -1.793514 1.654790 18 8 0 1.848270 0.102796 0.150600 19 8 0 1.926202 0.897179 -1.004269 20 1 0 1.770307 1.761589 -0.623053 21 8 0 -0.671504 1.186460 0.774637 22 8 0 0.094239 2.256134 0.262813 23 1 0 -0.597594 2.858628 0.012237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5973000 1.1532652 0.8778781 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 624.3262266577 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 = 624.3108673775 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.34D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999277 -0.026445 -0.001056 0.027303 Ang= -4.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -537.150884938 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000376239 0.000992008 -0.003999647 2 6 0.001406569 -0.001031476 -0.001141135 3 1 -0.002333412 -0.002600749 -0.000623531 4 1 0.003175414 -0.002426368 -0.000105443 5 6 -0.000723316 0.001406200 0.000669883 6 6 -0.002191069 -0.000720838 -0.001551604 7 1 0.000498739 0.001157254 -0.002656990 8 6 -0.000590053 -0.002693850 0.000019238 9 1 -0.000763208 -0.002489528 0.001746913 10 6 -0.000836823 -0.000303097 -0.000071209 11 1 -0.000094583 0.001886977 -0.003409343 12 1 -0.002805124 0.002761388 0.002025544 13 1 -0.003072313 -0.002732454 -0.000796940 14 6 0.000402171 -0.001240409 0.001523371 15 1 -0.001260276 -0.002860807 0.001134900 16 1 -0.000583902 0.002261845 0.003076325 17 1 0.003327069 -0.001408516 0.001695344 18 8 0.004294967 -0.003104029 0.010083636 19 8 0.011539749 -0.004172312 -0.015633063 20 1 -0.005597110 0.004091026 0.000173714 21 8 -0.002729109 -0.004746672 0.005764518 22 8 0.004865101 0.009346146 0.005880126 23 1 -0.006305722 0.008628260 -0.003804607 ------------------------------------------------------------------- Cartesian Forces: Max 0.015633063 RMS 0.003985802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031552541 RMS 0.005604529 Search for a local minimum. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.41D-03 DEPred=-2.57D-03 R=-1.71D+00 Trust test=-1.71D+00 RLast= 5.03D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76313. Iteration 1 RMS(Cart)= 0.07387942 RMS(Int)= 0.01076848 Iteration 2 RMS(Cart)= 0.01859223 RMS(Int)= 0.00097210 Iteration 3 RMS(Cart)= 0.00096095 RMS(Int)= 0.00000402 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000385 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04697 0.00407 0.00797 0.00000 0.00797 2.05494 R2 2.05007 0.00345 0.00792 0.00000 0.00792 2.05799 R3 2.04769 0.00388 0.00811 0.00000 0.00811 2.05580 R4 2.85755 0.00799 0.01263 0.00000 0.01263 2.87018 R5 2.88747 0.01636 0.01487 0.00000 0.01487 2.90234 R6 2.85576 0.00816 0.01391 0.00000 0.01391 2.86967 R7 2.68647 0.00595 0.01524 0.00000 0.01524 2.70171 R8 2.05787 0.00290 0.00515 0.00000 0.00515 2.06302 R9 2.78497 0.00863 0.01035 0.00000 0.01035 2.79532 R10 2.71032 0.01565 0.02375 0.00000 0.02375 2.73407 R11 2.03385 0.00301 0.00736 0.00000 0.00736 2.04121 R12 2.78215 0.00729 0.01301 0.00000 0.01301 2.79516 R13 2.05164 0.00385 0.00816 0.00000 0.00816 2.05980 R14 2.06124 0.00433 0.00885 0.00000 0.00885 2.07008 R15 2.04926 0.00411 0.00893 0.00000 0.00893 2.05820 R16 2.04707 0.00309 0.00820 0.00000 0.00820 2.05527 R17 2.04606 0.00380 0.00759 0.00000 0.00759 2.05366 R18 2.04718 0.00385 0.00800 0.00000 0.00800 2.05518 R19 2.65292 0.01323 0.03711 0.00000 0.03711 2.69004 R20 1.80944 0.00491 0.01518 0.00000 0.01518 1.82462 R21 2.66748 0.01218 0.04498 0.00000 0.04498 2.71246 R22 1.79715 0.01096 0.01637 0.00000 0.01637 1.81352 A1 1.89963 -0.00082 -0.00106 0.00000 -0.00106 1.89857 A2 1.89819 -0.00090 -0.00289 0.00000 -0.00289 1.89531 A3 1.92850 0.00065 0.00054 0.00000 0.00054 1.92904 A4 1.90105 -0.00087 -0.00155 0.00000 -0.00155 1.89949 A5 1.92865 0.00085 0.00383 0.00000 0.00383 1.93248 A6 1.90735 0.00104 0.00098 0.00000 0.00098 1.90833 A7 1.90732 0.00223 0.00656 0.00000 0.00657 1.91389 A8 1.95044 0.00158 0.00359 0.00000 0.00360 1.95404 A9 1.93281 -0.00593 -0.00812 0.00000 -0.00812 1.92469 A10 1.95835 -0.00446 0.00220 0.00000 0.00221 1.96057 A11 1.93344 0.00518 -0.00444 0.00000 -0.00444 1.92900 A12 1.77909 0.00122 -0.00086 0.00000 -0.00086 1.77823 A13 1.89641 0.00017 0.00416 0.00000 0.00418 1.90059 A14 1.98714 -0.00200 0.00329 0.00000 0.00331 1.99046 A15 1.95948 0.00735 -0.00116 0.00000 -0.00115 1.95833 A16 1.90915 0.00005 0.00593 0.00000 0.00594 1.91509 A17 1.86260 0.00164 0.00457 0.00000 0.00456 1.86716 A18 1.84457 -0.00715 -0.01696 0.00000 -0.01696 1.82761 A19 2.08125 0.00045 -0.00177 0.00000 -0.00177 2.07947 A20 2.10584 0.00081 0.00522 0.00000 0.00522 2.11106 A21 2.07674 -0.00126 -0.00378 0.00000 -0.00378 2.07296 A22 1.94423 0.00050 0.00273 0.00000 0.00273 1.94696 A23 1.93529 0.00101 0.00376 0.00000 0.00377 1.93905 A24 1.94430 0.00075 -0.00094 0.00000 -0.00094 1.94336 A25 1.87113 -0.00078 -0.00147 0.00000 -0.00147 1.86967 A26 1.89813 -0.00069 -0.00218 0.00000 -0.00218 1.89595 A27 1.86755 -0.00092 -0.00222 0.00000 -0.00222 1.86532 A28 1.93140 0.00126 0.00000 0.00000 0.00000 1.93141 A29 1.92972 0.00053 0.00154 0.00000 0.00154 1.93126 A30 1.89999 0.00099 0.00309 0.00000 0.00309 1.90308 A31 1.90913 -0.00071 -0.00101 0.00000 -0.00101 1.90812 A32 1.88820 -0.00116 -0.00144 0.00000 -0.00144 1.88676 A33 1.90473 -0.00097 -0.00228 0.00000 -0.00228 1.90245 A34 1.93475 -0.00279 -0.01647 0.00000 -0.01647 1.91828 A35 1.74597 0.00180 -0.01823 0.00000 -0.01823 1.72774 A36 1.89353 0.03155 0.01086 0.00000 0.01086 1.90439 A37 1.75278 0.00522 -0.01121 0.00000 -0.01121 1.74158 D1 1.03980 0.00243 0.00000 0.00000 0.00000 1.03980 D2 -3.06528 -0.00057 0.01029 0.00000 0.01029 -3.05500 D3 -1.09474 -0.00168 0.00649 0.00000 0.00649 -1.08825 D4 -1.06369 0.00248 -0.00154 0.00000 -0.00153 -1.06523 D5 1.11441 -0.00052 0.00875 0.00000 0.00875 1.12316 D6 3.08495 -0.00163 0.00496 0.00000 0.00496 3.08991 D7 3.12784 0.00236 -0.00262 0.00000 -0.00261 3.12523 D8 -0.97724 -0.00063 0.00768 0.00000 0.00767 -0.96957 D9 0.99330 -0.00174 0.00388 0.00000 0.00388 0.99718 D10 -0.95740 0.00044 -0.05881 0.00000 -0.05881 -1.01622 D11 1.17479 -0.00072 -0.04576 0.00000 -0.04576 1.12902 D12 -3.01338 -0.00608 -0.06645 0.00000 -0.06645 -3.07983 D13 -3.13089 -0.00009 -0.06997 0.00000 -0.06997 3.08233 D14 -0.99870 -0.00125 -0.05691 0.00000 -0.05691 -1.05562 D15 1.09632 -0.00662 -0.07761 0.00000 -0.07760 1.01871 D16 1.17676 -0.00210 -0.06751 0.00000 -0.06751 1.10925 D17 -2.97424 -0.00327 -0.05445 0.00000 -0.05446 -3.02869 D18 -0.87922 -0.00863 -0.07515 0.00000 -0.07515 -0.95437 D19 -0.91643 -0.00185 -0.00516 0.00000 -0.00516 -0.92158 D20 -3.03448 -0.00215 -0.00492 0.00000 -0.00492 -3.03940 D21 1.15651 -0.00190 -0.00501 0.00000 -0.00501 1.15150 D22 1.23299 -0.00105 0.00789 0.00000 0.00789 1.24088 D23 -0.88506 -0.00135 0.00812 0.00000 0.00812 -0.87693 D24 -2.97726 -0.00110 0.00804 0.00000 0.00804 -2.96922 D25 -2.98113 0.00367 0.00320 0.00000 0.00320 -2.97793 D26 1.18401 0.00337 0.00343 0.00000 0.00343 1.18744 D27 -0.90819 0.00362 0.00334 0.00000 0.00334 -0.90484 D28 1.17230 -0.00875 -0.07047 0.00000 -0.07047 1.10182 D29 -0.94692 -0.01107 -0.07035 0.00000 -0.07035 -1.01727 D30 -3.03365 -0.00893 -0.07041 0.00000 -0.07042 -3.10406 D31 0.53749 0.00128 0.00187 0.00000 0.00187 0.53936 D32 -2.81631 0.00115 -0.00041 0.00000 -0.00041 -2.81672 D33 2.66264 0.00017 0.01405 0.00000 0.01404 2.67669 D34 -0.69115 0.00003 0.01176 0.00000 0.01176 -0.67940 D35 -1.62116 -0.00159 0.01332 0.00000 0.01333 -1.60783 D36 1.30823 -0.00173 0.01104 0.00000 0.01104 1.31927 D37 1.44649 0.00558 0.00373 0.00000 0.00374 1.45023 D38 -0.62946 0.00015 -0.00362 0.00000 -0.00362 -0.63308 D39 -2.66070 0.00273 -0.00441 0.00000 -0.00443 -2.66512 D40 0.55822 0.00006 -0.00196 0.00000 -0.00196 0.55625 D41 -1.52418 0.00005 -0.00444 0.00000 -0.00444 -1.52862 D42 2.68107 0.00004 -0.00351 0.00000 -0.00351 2.67757 D43 -2.79504 0.00013 -0.00401 0.00000 -0.00401 -2.79905 D44 1.40575 0.00012 -0.00648 0.00000 -0.00648 1.39927 D45 -0.67218 0.00011 -0.00555 0.00000 -0.00555 -0.67773 D46 1.96637 -0.00854 -0.29275 0.00000 -0.29275 1.67363 D47 1.92250 0.00075 -0.00353 0.00000 -0.00353 1.91896 Item Value Threshold Converged? Maximum Force 0.031553 0.000450 NO RMS Force 0.005605 0.000300 NO Maximum Displacement 0.424253 0.001800 NO RMS Displacement 0.086497 0.001200 NO Predicted change in Energy=-3.451558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.959082 -1.361097 -1.895689 2 6 0 0.918491 -1.792532 -0.898335 3 1 0 0.095870 -2.505032 -0.857768 4 1 0 1.850596 -2.321258 -0.710924 5 6 0 0.738856 -0.704220 0.145777 6 6 0 -0.563905 0.062478 -0.125940 7 1 0 -0.522109 0.485322 -1.131560 8 6 0 -1.787003 -0.756395 0.020923 9 1 0 -1.794411 -1.567739 0.733959 10 6 0 -3.067719 -0.325733 -0.580854 11 1 0 -2.908890 0.233326 -1.502983 12 1 0 -3.623743 0.327328 0.100570 13 1 0 -3.710609 -1.177928 -0.796971 14 6 0 0.798856 -1.257409 1.558725 15 1 0 0.100680 -2.082811 1.677658 16 1 0 0.566297 -0.482257 2.284036 17 1 0 1.801475 -1.632559 1.750551 18 8 0 1.857116 0.186431 0.130541 19 8 0 1.932546 0.848323 -1.127465 20 1 0 1.469637 1.663722 -0.896976 21 8 0 -0.749225 1.167314 0.789617 22 8 0 -0.012645 2.302659 0.311361 23 1 0 -0.740376 2.869361 0.046359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087428 0.000000 3 H 1.769464 1.089040 0.000000 4 H 1.766459 1.087885 1.770424 0.000000 5 C 2.155823 1.518836 2.159505 2.141195 0.000000 6 C 2.734605 2.497029 2.750088 3.442995 1.535852 7 H 2.487385 2.705244 3.065791 3.699129 2.153285 8 C 3.402948 3.039460 2.715703 4.026975 2.529481 9 H 3.813066 3.174075 2.642967 3.992687 2.740267 10 C 4.360722 4.259362 3.851535 5.309318 3.893746 11 H 4.202097 4.372477 4.116248 5.459485 4.111382 12 H 5.276184 5.111116 4.772441 6.135301 4.483124 13 H 4.800703 4.670822 4.031648 5.678169 4.572845 14 C 3.459682 2.517502 2.808949 2.718315 1.518565 15 H 3.745202 2.718238 2.570346 2.970587 2.157415 16 H 4.289142 3.459530 3.766146 3.741809 2.156663 17 H 3.752117 2.796757 3.236298 2.556477 2.136883 18 O 2.703130 2.419896 3.364925 2.645111 1.429684 19 O 2.533641 2.838120 3.832898 3.197885 2.335900 20 H 3.226084 3.499922 4.389451 4.007469 2.688591 21 O 4.064732 3.793567 4.112687 4.602264 2.476198 22 O 4.386164 4.370466 4.948994 5.088943 3.103787 23 H 4.955449 5.037612 5.513697 5.850567 3.868913 6 7 8 9 10 6 C 0.000000 7 H 1.091703 0.000000 8 C 1.479220 2.114246 0.000000 9 H 2.216117 3.051880 1.080164 0.000000 10 C 2.574245 2.727859 1.479134 2.211927 0.000000 11 H 2.724774 2.428617 2.135526 3.080554 1.089999 12 H 3.079620 3.341143 2.134107 2.709043 1.095441 13 H 3.448279 3.611769 2.132345 2.483448 1.089151 14 C 2.537186 3.466943 3.050003 2.738900 4.516217 15 H 2.880434 3.856796 2.840334 2.178815 4.269303 16 H 2.716997 3.713103 3.276409 3.025549 4.630136 17 H 3.462569 4.265094 4.078780 3.737386 5.554483 18 O 2.437723 2.709788 3.765707 4.095714 5.002239 19 O 2.802298 2.481354 4.210578 4.815855 5.165253 20 H 2.700698 2.326093 4.159953 4.874043 4.964419 21 O 1.446808 2.051248 2.317009 2.928485 3.079414 22 O 2.348092 2.375772 3.548312 4.281736 4.127708 23 H 2.817698 2.668103 3.773881 4.612118 4.002318 11 12 13 14 15 11 H 0.000000 12 H 1.758191 0.000000 13 H 1.769984 1.754685 0.000000 14 C 5.034256 4.919043 5.088309 0.000000 15 H 4.953633 4.708216 4.633413 1.087604 0.000000 16 H 5.189461 4.793681 5.316811 1.086748 1.773772 17 H 6.021175 5.999714 6.089303 1.087556 1.760893 18 O 5.038395 5.482752 5.807006 2.290044 3.260077 19 O 4.894767 5.714180 6.005007 3.596523 4.451516 20 H 4.645942 5.359437 5.909307 3.874716 4.747556 21 O 3.285195 3.072981 4.097220 2.977812 3.474805 22 O 3.995275 4.121455 5.197867 3.858567 4.594775 23 H 3.748546 3.844304 5.090582 4.656900 5.281336 16 17 18 19 20 16 H 0.000000 17 H 1.770160 0.000000 18 O 2.598249 2.436443 0.000000 19 O 3.908377 3.801963 1.423505 0.000000 20 H 3.942091 4.240870 1.840739 0.965549 0.000000 21 O 2.585531 3.907525 2.861736 3.311926 2.830966 22 O 3.461557 4.565987 2.829686 2.822956 2.016303 23 H 4.236500 5.443579 3.735260 3.550629 2.688420 21 22 23 21 O 0.000000 22 O 1.435371 0.000000 23 H 1.857276 0.959671 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 1 0 0.964916 -1.365339 -1.892724 2 6 0 0.927138 -1.791145 -0.892843 3 1 0 0.108177 -2.507569 -0.847585 4 1 0 1.862036 -2.314022 -0.702954 5 6 0 0.742614 -0.697682 0.145018 6 6 0 -0.564199 0.060783 -0.130324 7 1 0 -0.525177 0.477955 -1.138422 8 6 0 -1.783024 -0.763426 0.022109 9 1 0 -1.785862 -1.570620 0.739871 10 6 0 -3.066286 -0.342802 -0.581340 11 1 0 -2.910875 0.211664 -1.506820 12 1 0 -3.625203 0.311392 0.096622 13 1 0 -3.704966 -1.199501 -0.792063 14 6 0 0.806303 -1.242300 1.561130 15 1 0 0.112409 -2.070532 1.685330 16 1 0 0.570252 -0.464118 2.282056 17 1 0 1.810935 -1.611221 1.754491 18 8 0 1.856319 0.198538 0.123858 19 8 0 1.927602 0.853449 -1.138037 20 1 0 1.460693 1.667815 -0.912010 21 8 0 -0.754571 1.169990 0.778890 22 8 0 -0.024072 2.306253 0.293539 23 1 0 -0.754841 2.867690 0.025707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5639696 1.1233723 0.8721698 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 619.2504125014 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 = 619.2349758061 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007233 -0.000310 0.006504 Ang= -1.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 0.019226 0.000780 -0.020811 Ang= 3.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.155807042 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000050303 -0.000091401 -0.000879853 2 6 0.000162171 -0.001065153 -0.000746801 3 1 -0.000271647 -0.000622176 -0.000222280 4 1 0.000734080 -0.000675665 -0.000154465 5 6 0.001866286 0.000259882 0.001283969 6 6 -0.002330656 0.000775179 0.003131168 7 1 -0.000270495 0.000155674 -0.000946238 8 6 -0.000907299 -0.001740601 -0.000687513 9 1 -0.000192539 -0.000615973 0.000117624 10 6 -0.000367392 -0.000276009 0.000009128 11 1 -0.000073869 0.000446937 -0.000831129 12 1 -0.000804638 0.000725154 0.000444198 13 1 -0.000899023 -0.000433302 -0.000245589 14 6 -0.000371202 -0.000797039 0.000672252 15 1 -0.000095017 -0.000545500 0.000596337 16 1 -0.000071904 0.000376949 0.000855920 17 1 0.000718758 -0.000363597 0.000441630 18 8 0.000444442 -0.000307995 -0.002252435 19 8 0.001333461 -0.000289444 0.001946361 20 1 -0.000134540 0.002622729 -0.001395199 21 8 0.003453435 0.000825366 -0.002070426 22 8 -0.001758681 -0.001555615 0.002171911 23 1 -0.000214032 0.003191600 -0.001238570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453435 RMS 0.001183907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005943247 RMS 0.001319064 Search for a local minimum. Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00326 0.00327 0.00363 0.00832 Eigenvalues --- 0.00872 0.00877 0.00881 0.00942 0.03292 Eigenvalues --- 0.04143 0.04570 0.05544 0.05562 0.05634 Eigenvalues --- 0.05719 0.05769 0.06060 0.06876 0.07162 Eigenvalues --- 0.07301 0.08468 0.14748 0.15682 0.15849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16123 Eigenvalues --- 0.17080 0.18275 0.19788 0.22018 0.23613 Eigenvalues --- 0.27523 0.29119 0.29514 0.31628 0.32336 Eigenvalues --- 0.33264 0.33327 0.33972 0.34004 0.34023 Eigenvalues --- 0.34164 0.34205 0.34265 0.34307 0.34326 Eigenvalues --- 0.34395 0.35197 0.35890 0.37221 0.38491 Eigenvalues --- 0.39792 0.51792 0.52903 RFO step: Lambda=-8.31586859D-04 EMin= 2.65453670D-03 Quartic linear search produced a step of 0.02819. Iteration 1 RMS(Cart)= 0.04648132 RMS(Int)= 0.00119921 Iteration 2 RMS(Cart)= 0.00131431 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05494 0.00078 -0.00007 0.00108 0.00101 2.05595 R2 2.05799 0.00060 -0.00007 0.00061 0.00054 2.05853 R3 2.05580 0.00093 -0.00007 0.00144 0.00137 2.05717 R4 2.87018 0.00322 -0.00011 0.00834 0.00823 2.87841 R5 2.90234 0.00447 -0.00013 0.01348 0.01335 2.91569 R6 2.86967 0.00287 -0.00012 0.00716 0.00704 2.87671 R7 2.70171 0.00257 -0.00013 0.00380 0.00367 2.70538 R8 2.06302 0.00092 -0.00005 0.00179 0.00174 2.06477 R9 2.79532 0.00362 -0.00009 0.00851 0.00842 2.80374 R10 2.73407 0.00097 -0.00021 0.00000 -0.00021 2.73386 R11 2.04121 0.00054 -0.00006 0.00046 0.00039 2.04161 R12 2.79516 0.00224 -0.00011 0.00445 0.00434 2.79950 R13 2.05980 0.00092 -0.00007 0.00142 0.00135 2.06114 R14 2.07008 0.00112 -0.00008 0.00192 0.00184 2.07192 R15 2.05820 0.00092 -0.00008 0.00132 0.00125 2.05944 R16 2.05527 0.00054 -0.00007 0.00037 0.00030 2.05557 R17 2.05366 0.00085 -0.00007 0.00130 0.00124 2.05489 R18 2.05518 0.00087 -0.00007 0.00129 0.00122 2.05640 R19 2.69004 0.00066 -0.00032 -0.00308 -0.00340 2.68663 R20 1.82462 0.00195 -0.00013 0.00123 0.00110 1.82572 R21 2.71246 -0.00003 -0.00039 -0.00588 -0.00628 2.70618 R22 1.81352 0.00239 -0.00014 0.00205 0.00191 1.81542 A1 1.89857 -0.00042 0.00001 -0.00211 -0.00210 1.89646 A2 1.89531 -0.00041 0.00003 -0.00186 -0.00184 1.89347 A3 1.92904 0.00046 0.00000 0.00256 0.00255 1.93159 A4 1.89949 -0.00040 0.00001 -0.00223 -0.00222 1.89727 A5 1.93248 0.00036 -0.00003 0.00145 0.00141 1.93389 A6 1.90833 0.00038 -0.00001 0.00204 0.00203 1.91036 A7 1.91389 0.00015 -0.00006 0.00107 0.00101 1.91490 A8 1.95404 -0.00021 -0.00003 -0.00347 -0.00350 1.95054 A9 1.92469 -0.00014 0.00007 -0.00176 -0.00170 1.92299 A10 1.96057 0.00004 -0.00002 -0.00040 -0.00041 1.96015 A11 1.92900 0.00028 0.00004 0.00619 0.00623 1.93523 A12 1.77823 -0.00013 0.00001 -0.00169 -0.00169 1.77654 A13 1.90059 -0.00007 -0.00004 -0.00415 -0.00418 1.89641 A14 1.99046 0.00086 -0.00003 0.00543 0.00534 1.99580 A15 1.95833 -0.00056 0.00001 0.00289 0.00282 1.96115 A16 1.91509 -0.00087 -0.00005 -0.01033 -0.01036 1.90472 A17 1.86716 -0.00018 -0.00004 -0.00401 -0.00402 1.86313 A18 1.82761 0.00075 0.00015 0.00970 0.00980 1.83741 A19 2.07947 0.00015 0.00002 0.00136 0.00137 2.08085 A20 2.11106 0.00023 -0.00005 0.00016 0.00012 2.11118 A21 2.07296 -0.00038 0.00003 -0.00155 -0.00152 2.07144 A22 1.94696 0.00011 -0.00002 0.00017 0.00015 1.94711 A23 1.93905 0.00035 -0.00003 0.00141 0.00137 1.94042 A24 1.94336 0.00052 0.00001 0.00314 0.00315 1.94650 A25 1.86967 -0.00028 0.00001 -0.00162 -0.00161 1.86806 A26 1.89595 -0.00032 0.00002 -0.00144 -0.00142 1.89453 A27 1.86532 -0.00043 0.00002 -0.00198 -0.00196 1.86336 A28 1.93141 0.00074 0.00000 0.00457 0.00456 1.93597 A29 1.93126 0.00035 -0.00001 0.00181 0.00179 1.93305 A30 1.90308 0.00019 -0.00003 0.00026 0.00024 1.90331 A31 1.90812 -0.00047 0.00001 -0.00158 -0.00158 1.90654 A32 1.88676 -0.00048 0.00001 -0.00273 -0.00272 1.88404 A33 1.90245 -0.00036 0.00002 -0.00253 -0.00251 1.89994 A34 1.91828 0.00594 0.00014 0.02237 0.02251 1.94079 A35 1.72774 0.00395 0.00016 0.02410 0.02426 1.75200 A36 1.90439 0.00458 -0.00010 0.01788 0.01779 1.92218 A37 1.74158 0.00445 0.00010 0.02636 0.02646 1.76804 D1 1.03980 0.00009 0.00000 -0.00084 -0.00084 1.03896 D2 -3.05500 0.00011 -0.00009 -0.00306 -0.00315 -3.05815 D3 -1.08825 -0.00026 -0.00006 -0.00813 -0.00819 -1.09644 D4 -1.06523 0.00007 0.00001 -0.00083 -0.00082 -1.06605 D5 1.12316 0.00009 -0.00008 -0.00306 -0.00313 1.12003 D6 3.08991 -0.00028 -0.00004 -0.00813 -0.00817 3.08174 D7 3.12523 0.00011 0.00002 -0.00028 -0.00025 3.12497 D8 -0.96957 0.00012 -0.00007 -0.00250 -0.00257 -0.97213 D9 0.99718 -0.00025 -0.00003 -0.00757 -0.00760 0.98957 D10 -1.01622 -0.00007 0.00051 -0.03888 -0.03837 -1.05459 D11 1.12902 -0.00065 0.00040 -0.05163 -0.05124 1.07778 D12 -3.07983 0.00053 0.00058 -0.03298 -0.03240 -3.11223 D13 3.08233 0.00006 0.00061 -0.03489 -0.03428 3.04805 D14 -1.05562 -0.00053 0.00050 -0.04764 -0.04715 -1.10276 D15 1.01871 0.00066 0.00068 -0.02899 -0.02830 0.99041 D16 1.10925 0.00003 0.00059 -0.03634 -0.03574 1.07351 D17 -3.02869 -0.00055 0.00048 -0.04909 -0.04861 -3.07731 D18 -0.95437 0.00063 0.00066 -0.03043 -0.02977 -0.98413 D19 -0.92158 -0.00007 0.00005 0.00388 0.00393 -0.91766 D20 -3.03940 -0.00021 0.00004 0.00159 0.00164 -3.03776 D21 1.15150 -0.00009 0.00004 0.00344 0.00348 1.15498 D22 1.24088 0.00000 -0.00007 0.00234 0.00227 1.24316 D23 -0.87693 -0.00013 -0.00007 0.00006 -0.00002 -0.87695 D24 -2.96922 -0.00002 -0.00007 0.00190 0.00183 -2.96739 D25 -2.97793 0.00027 -0.00003 0.00845 0.00843 -2.96950 D26 1.18744 0.00013 -0.00003 0.00617 0.00614 1.19358 D27 -0.90484 0.00025 -0.00003 0.00801 0.00798 -0.89686 D28 1.10182 0.00013 0.00062 -0.02379 -0.02317 1.07865 D29 -1.01727 -0.00015 0.00062 -0.02806 -0.02744 -1.04471 D30 -3.10406 -0.00025 0.00062 -0.02949 -0.02887 -3.13293 D31 0.53936 0.00007 -0.00002 -0.00362 -0.00361 0.53575 D32 -2.81672 0.00003 0.00000 -0.00398 -0.00395 -2.82067 D33 2.67669 -0.00007 -0.00012 -0.01300 -0.01311 2.66358 D34 -0.67940 -0.00010 -0.00010 -0.01336 -0.01345 -0.69285 D35 -1.60783 -0.00028 -0.00012 -0.01732 -0.01747 -1.62530 D36 1.31927 -0.00032 -0.00010 -0.01768 -0.01781 1.30146 D37 1.45023 -0.00053 -0.00003 0.00929 0.00924 1.45947 D38 -0.63308 -0.00001 0.00003 0.01527 0.01530 -0.61777 D39 -2.66512 0.00070 0.00004 0.02423 0.02428 -2.64084 D40 0.55625 0.00003 0.00002 0.00613 0.00615 0.56240 D41 -1.52862 0.00008 0.00004 0.00712 0.00716 -1.52146 D42 2.67757 0.00005 0.00003 0.00661 0.00664 2.68421 D43 -2.79905 0.00005 0.00004 0.00612 0.00615 -2.79289 D44 1.39927 0.00010 0.00006 0.00711 0.00717 1.40643 D45 -0.67773 0.00007 0.00005 0.00660 0.00665 -0.67109 D46 1.67363 0.00107 0.00256 0.09655 0.09912 1.77274 D47 1.91896 0.00027 0.00003 0.03970 0.03974 1.95870 Item Value Threshold Converged? Maximum Force 0.005943 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.244082 0.001800 NO RMS Displacement 0.046809 0.001200 NO Predicted change in Energy=-4.301641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.926357 -1.398273 -1.892557 2 6 0 0.903913 -1.810905 -0.886130 3 1 0 0.084270 -2.525413 -0.820600 4 1 0 1.840361 -2.336499 -0.707573 5 6 0 0.739363 -0.702709 0.145825 6 6 0 -0.574951 0.061758 -0.116411 7 1 0 -0.530726 0.500264 -1.116206 8 6 0 -1.798932 -0.769163 -0.003557 9 1 0 -1.809091 -1.602685 0.683716 10 6 0 -3.079442 -0.325006 -0.601598 11 1 0 -2.917125 0.258451 -1.508726 12 1 0 -3.641525 0.310612 0.092792 13 1 0 -3.722333 -1.170972 -0.843916 14 6 0 0.821893 -1.239228 1.568043 15 1 0 0.130125 -2.066252 1.711981 16 1 0 0.599040 -0.456148 2.288853 17 1 0 1.829019 -1.608874 1.750362 18 8 0 1.862708 0.183702 0.101974 19 8 0 1.968986 0.816568 -1.166659 20 1 0 1.598799 1.684644 -0.959743 21 8 0 -0.769946 1.155439 0.810286 22 8 0 -0.062834 2.316026 0.358847 23 1 0 -0.789063 2.903959 0.135609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087963 0.000000 3 H 1.768798 1.089326 0.000000 4 H 1.766312 1.088608 1.769836 0.000000 5 C 2.161893 1.523190 2.164573 2.147033 0.000000 6 C 2.745962 2.507263 2.761142 3.454683 1.542919 7 H 2.516000 2.729950 3.101665 3.719712 2.157080 8 C 3.375100 3.028124 2.701559 4.024504 2.543556 9 H 3.763195 3.141362 2.588282 3.973998 2.755703 10 C 4.343374 4.260982 3.859899 5.316182 3.909549 11 H 4.202905 4.389782 4.151118 5.478072 4.126896 12 H 5.265686 5.110785 4.770626 6.139939 4.496868 13 H 4.770915 4.670486 4.040455 5.685121 4.594082 14 C 3.465828 2.521211 2.811400 2.723914 1.522290 15 H 3.751383 2.722890 2.574276 2.975261 2.164085 16 H 4.298712 3.465376 3.770350 3.749021 2.161724 17 H 3.758991 2.801380 3.239451 2.563398 2.140800 18 O 2.712482 2.423654 3.369464 2.647127 1.431625 19 O 2.553337 2.848981 3.852369 3.188908 2.354313 20 H 3.290395 3.564708 4.476353 4.036276 2.767736 21 O 4.087083 3.805105 4.115598 4.616408 2.484399 22 O 4.454586 4.417706 4.985204 5.138617 3.130760 23 H 5.056216 5.112734 5.581677 5.923446 3.917172 6 7 8 9 10 6 C 0.000000 7 H 1.092627 0.000000 8 C 1.483677 2.111346 0.000000 9 H 2.221187 3.048988 1.080372 0.000000 10 C 2.580207 2.727975 1.481429 2.213207 0.000000 11 H 2.731850 2.430524 2.138195 3.081942 1.090711 12 H 3.083760 3.342861 2.137837 2.714353 1.096414 13 H 3.457586 3.612967 2.137083 2.486067 1.089810 14 C 2.545805 3.472838 3.091862 2.799323 4.556704 15 H 2.892849 3.875870 2.889078 2.243386 4.322720 16 H 2.726129 3.712886 3.332176 3.112893 4.680079 17 H 3.472021 4.270137 4.116234 3.791255 5.592229 18 O 2.450458 2.704200 3.785063 4.124525 5.017832 19 O 2.853835 2.520149 4.250242 4.852889 5.206641 20 H 2.840802 2.441744 4.298842 5.012105 5.104204 21 O 1.446696 2.048866 2.329216 2.950100 3.085272 22 O 2.360055 2.385727 3.558619 4.302469 4.122794 23 H 2.861375 2.722412 3.811959 4.653033 4.026851 11 12 13 14 15 11 H 0.000000 12 H 1.758504 0.000000 13 H 1.770193 1.754720 0.000000 14 C 5.068511 4.949795 5.145113 0.000000 15 H 5.006289 4.743059 4.709094 1.087763 0.000000 16 H 5.224526 4.836631 5.385117 1.087403 1.773442 17 H 6.052639 6.029828 6.143252 1.088201 1.759804 18 O 5.044476 5.505704 5.824305 2.292899 3.264392 19 O 4.929764 5.772351 6.037018 3.608423 4.469746 20 H 4.767492 5.518768 6.040067 3.942374 4.833667 21 O 3.285236 3.078067 4.106721 2.973648 3.464459 22 O 3.983518 4.110901 5.195934 3.858073 4.590486 23 H 3.772426 3.855363 5.115526 4.670444 5.294606 16 17 18 19 20 16 H 0.000000 17 H 1.769632 0.000000 18 O 2.605514 2.435497 0.000000 19 O 3.929010 3.796231 1.421705 0.000000 20 H 4.016950 4.271409 1.857341 0.966130 0.000000 21 O 2.580213 3.908938 2.894278 3.394833 3.004000 22 O 3.442085 4.573867 2.884527 2.950226 2.213221 23 H 4.225354 5.461450 3.799054 3.695934 2.896275 21 22 23 21 O 0.000000 22 O 1.432049 0.000000 23 H 1.874267 0.960681 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 1 0 0.962262 -1.424082 -1.856605 2 6 0 0.945493 -1.810192 -0.839598 3 1 0 0.139872 -2.538697 -0.756626 4 1 0 1.891641 -2.312328 -0.645352 5 6 0 0.756747 -0.678425 0.162191 6 6 0 -0.571678 0.052795 -0.122773 7 1 0 -0.533656 0.465371 -1.133797 8 6 0 -1.779390 -0.798759 0.009840 9 1 0 -1.774848 -1.613766 0.719028 10 6 0 -3.066922 -0.395929 -0.602222 11 1 0 -2.913898 0.166303 -1.524246 12 1 0 -3.643040 0.246728 0.073947 13 1 0 -3.692505 -1.260521 -0.823157 14 6 0 0.846359 -1.175244 1.598335 15 1 0 0.170607 -2.011604 1.762922 16 1 0 0.606449 -0.377828 2.297631 17 1 0 1.860103 -1.520026 1.792326 18 8 0 1.862585 0.228442 0.096890 19 8 0 1.959482 0.829350 -1.187931 20 1 0 1.571838 1.695163 -1.004886 21 8 0 -0.790327 1.166661 0.774124 22 8 0 -0.105036 2.328534 0.293299 23 1 0 -0.842120 2.895924 0.053125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5467883 1.1028988 0.8621729 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 615.8746226186 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 = 615.8592404591 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.009881 0.001016 -0.007893 Ang= 1.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5026 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) = -537.155720081 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000063292 0.000124539 -0.000547348 2 6 0.000061678 0.000078888 -0.000027057 3 1 -0.000130924 -0.000236416 -0.000065802 4 1 0.000468169 -0.000150244 0.000047445 5 6 -0.000846949 -0.000085977 -0.000686967 6 6 0.000250510 0.001900807 0.000114276 7 1 0.000682867 0.000246615 -0.000750095 8 6 0.000470309 -0.000121867 0.000160766 9 1 0.000129228 -0.000704180 0.000278722 10 6 0.000057327 0.000095515 0.000267968 11 1 0.000036280 0.000250274 -0.000437394 12 1 -0.000258725 0.000391165 0.000202159 13 1 -0.000264259 -0.000357592 -0.000063059 14 6 0.000329619 0.000491743 -0.000031671 15 1 -0.000690483 -0.000205416 -0.000158934 16 1 -0.000097389 0.000239601 0.000263246 17 1 0.000448003 -0.000227148 0.000129343 18 8 0.000552567 0.000690745 0.001393258 19 8 -0.001502870 0.000087496 0.000151896 20 1 -0.001110072 -0.000554971 0.000580809 21 8 0.000229362 0.000605807 0.000092402 22 8 0.002923088 -0.002545893 -0.000661521 23 1 -0.001674044 -0.000013491 -0.000252446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923088 RMS 0.000714551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005967718 RMS 0.001179963 Search for a local minimum. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 8.70D-05 DEPred=-4.30D-04 R=-2.02D-01 Trust test=-2.02D-01 RLast= 1.82D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56459. Iteration 1 RMS(Cart)= 0.02646786 RMS(Int)= 0.00037750 Iteration 2 RMS(Cart)= 0.00040417 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05595 0.00055 -0.00057 0.00000 -0.00057 2.05538 R2 2.05853 0.00025 -0.00030 0.00000 -0.00030 2.05822 R3 2.05717 0.00048 -0.00077 0.00000 -0.00077 2.05640 R4 2.87841 0.00057 -0.00464 0.00000 -0.00464 2.87377 R5 2.91569 -0.00215 -0.00754 0.00000 -0.00754 2.90815 R6 2.87671 0.00008 -0.00397 0.00000 -0.00397 2.87274 R7 2.70538 -0.00154 -0.00207 0.00000 -0.00207 2.70331 R8 2.06477 0.00081 -0.00098 0.00000 -0.00098 2.06378 R9 2.80374 0.00014 -0.00476 0.00000 -0.00476 2.79899 R10 2.73386 -0.00220 0.00012 0.00000 0.00012 2.73398 R11 2.04161 0.00072 -0.00022 0.00000 -0.00022 2.04139 R12 2.79950 0.00050 -0.00245 0.00000 -0.00245 2.79705 R13 2.06114 0.00050 -0.00076 0.00000 -0.00076 2.06039 R14 2.07192 0.00049 -0.00104 0.00000 -0.00104 2.07088 R15 2.05944 0.00045 -0.00070 0.00000 -0.00070 2.05874 R16 2.05557 0.00057 -0.00017 0.00000 -0.00017 2.05541 R17 2.05489 0.00037 -0.00070 0.00000 -0.00070 2.05419 R18 2.05640 0.00051 -0.00069 0.00000 -0.00069 2.05571 R19 2.68663 -0.00106 0.00192 0.00000 0.00192 2.68855 R20 1.82572 0.00005 -0.00062 0.00000 -0.00062 1.82510 R21 2.70618 -0.00117 0.00354 0.00000 0.00354 2.70972 R22 1.81542 0.00132 -0.00108 0.00000 -0.00108 1.81435 A1 1.89646 -0.00013 0.00119 0.00000 0.00119 1.89765 A2 1.89347 -0.00002 0.00104 0.00000 0.00104 1.89451 A3 1.93159 0.00009 -0.00144 0.00000 -0.00144 1.93015 A4 1.89727 -0.00002 0.00125 0.00000 0.00125 1.89853 A5 1.93389 0.00017 -0.00080 0.00000 -0.00080 1.93310 A6 1.91036 -0.00010 -0.00115 0.00000 -0.00115 1.90921 A7 1.91490 0.00054 -0.00057 0.00000 -0.00057 1.91433 A8 1.95054 -0.00059 0.00198 0.00000 0.00198 1.95252 A9 1.92299 0.00112 0.00096 0.00000 0.00096 1.92395 A10 1.96015 0.00084 0.00023 0.00000 0.00023 1.96039 A11 1.93523 -0.00243 -0.00352 0.00000 -0.00352 1.93171 A12 1.77654 0.00046 0.00095 0.00000 0.00096 1.77750 A13 1.89641 -0.00033 0.00236 0.00000 0.00236 1.89877 A14 1.99580 0.00084 -0.00302 0.00000 -0.00300 1.99280 A15 1.96115 -0.00234 -0.00159 0.00000 -0.00157 1.95957 A16 1.90472 0.00017 0.00585 0.00000 0.00585 1.91057 A17 1.86313 -0.00001 0.00227 0.00000 0.00226 1.86540 A18 1.83741 0.00169 -0.00553 0.00000 -0.00552 1.83189 A19 2.08085 0.00003 -0.00078 0.00000 -0.00078 2.08007 A20 2.11118 -0.00020 -0.00007 0.00000 -0.00007 2.11111 A21 2.07144 0.00016 0.00086 0.00000 0.00086 2.07230 A22 1.94711 0.00002 -0.00008 0.00000 -0.00008 1.94702 A23 1.94042 0.00013 -0.00077 0.00000 -0.00077 1.93965 A24 1.94650 -0.00005 -0.00178 0.00000 -0.00178 1.94473 A25 1.86806 -0.00010 0.00091 0.00000 0.00091 1.86897 A26 1.89453 -0.00001 0.00080 0.00000 0.00080 1.89533 A27 1.86336 -0.00001 0.00111 0.00000 0.00111 1.86447 A28 1.93597 -0.00055 -0.00258 0.00000 -0.00257 1.93339 A29 1.93305 0.00008 -0.00101 0.00000 -0.00101 1.93204 A30 1.90331 0.00022 -0.00013 0.00000 -0.00013 1.90318 A31 1.90654 0.00008 0.00089 0.00000 0.00089 1.90743 A32 1.88404 0.00022 0.00154 0.00000 0.00154 1.88557 A33 1.89994 -0.00004 0.00142 0.00000 0.00142 1.90136 A34 1.94079 -0.00573 -0.01271 0.00000 -0.01271 1.92808 A35 1.75200 -0.00159 -0.01370 0.00000 -0.01370 1.73830 A36 1.92218 -0.00597 -0.01004 0.00000 -0.01004 1.91213 A37 1.76804 -0.00188 -0.01494 0.00000 -0.01494 1.75310 D1 1.03896 -0.00103 0.00047 0.00000 0.00047 1.03943 D2 -3.05815 0.00003 0.00178 0.00000 0.00178 -3.05637 D3 -1.09644 0.00092 0.00462 0.00000 0.00462 -1.09182 D4 -1.06605 -0.00104 0.00046 0.00000 0.00046 -1.06559 D5 1.12003 0.00002 0.00177 0.00000 0.00177 1.12180 D6 3.08174 0.00091 0.00461 0.00000 0.00461 3.08635 D7 3.12497 -0.00106 0.00014 0.00000 0.00014 3.12512 D8 -0.97213 0.00000 0.00145 0.00000 0.00145 -0.97068 D9 0.98957 0.00089 0.00429 0.00000 0.00429 0.99387 D10 -1.05459 -0.00013 0.02166 0.00000 0.02167 -1.03293 D11 1.07778 0.00043 0.02893 0.00000 0.02893 1.10671 D12 -3.11223 0.00150 0.01829 0.00000 0.01829 -3.09394 D13 3.04805 -0.00037 0.01935 0.00000 0.01935 3.06740 D14 -1.10276 0.00018 0.02662 0.00000 0.02662 -1.07614 D15 0.99041 0.00125 0.01598 0.00000 0.01598 1.00639 D16 1.07351 0.00004 0.02018 0.00000 0.02018 1.09369 D17 -3.07731 0.00059 0.02745 0.00000 0.02745 -3.04986 D18 -0.98413 0.00166 0.01681 0.00000 0.01680 -0.96733 D19 -0.91766 -0.00003 -0.00222 0.00000 -0.00222 -0.91987 D20 -3.03776 0.00019 -0.00092 0.00000 -0.00092 -3.03869 D21 1.15498 0.00004 -0.00196 0.00000 -0.00196 1.15302 D22 1.24316 0.00087 -0.00128 0.00000 -0.00128 1.24187 D23 -0.87695 0.00108 0.00001 0.00000 0.00001 -0.87694 D24 -2.96739 0.00094 -0.00103 0.00000 -0.00103 -2.96842 D25 -2.96950 -0.00133 -0.00476 0.00000 -0.00476 -2.97426 D26 1.19358 -0.00112 -0.00346 0.00000 -0.00346 1.19011 D27 -0.89686 -0.00126 -0.00451 0.00000 -0.00451 -0.90137 D28 1.07865 0.00136 0.01308 0.00000 0.01308 1.09174 D29 -1.04471 0.00155 0.01550 0.00000 0.01550 -1.02922 D30 -3.13293 0.00142 0.01630 0.00000 0.01630 -3.11663 D31 0.53575 -0.00061 0.00204 0.00000 0.00203 0.53779 D32 -2.82067 -0.00064 0.00223 0.00000 0.00223 -2.81845 D33 2.66358 -0.00032 0.00740 0.00000 0.00740 2.67098 D34 -0.69285 -0.00035 0.00759 0.00000 0.00759 -0.68526 D35 -1.62530 0.00060 0.00986 0.00000 0.00987 -1.61543 D36 1.30146 0.00057 0.01006 0.00000 0.01006 1.31152 D37 1.45947 -0.00142 -0.00522 0.00000 -0.00521 1.45426 D38 -0.61777 0.00032 -0.00864 0.00000 -0.00864 -0.62641 D39 -2.64084 -0.00066 -0.01371 0.00000 -0.01371 -2.65455 D40 0.56240 0.00008 -0.00347 0.00000 -0.00347 0.55893 D41 -1.52146 0.00011 -0.00404 0.00000 -0.00404 -1.52550 D42 2.68421 0.00005 -0.00375 0.00000 -0.00375 2.68046 D43 -2.79289 0.00004 -0.00347 0.00000 -0.00347 -2.79637 D44 1.40643 0.00006 -0.00405 0.00000 -0.00405 1.40239 D45 -0.67109 0.00001 -0.00375 0.00000 -0.00375 -0.67484 D46 1.77274 -0.00190 -0.05596 0.00000 -0.05596 1.71678 D47 1.95870 -0.00044 -0.02243 0.00000 -0.02243 1.93627 Item Value Threshold Converged? Maximum Force 0.005968 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.138317 0.001800 NO RMS Displacement 0.026448 0.001200 NO Predicted change in Energy=-1.458823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.944768 -1.377398 -1.894460 2 6 0 0.912056 -1.800665 -0.893071 3 1 0 0.090636 -2.514038 -0.841614 4 1 0 1.846045 -2.328065 -0.709519 5 6 0 0.739104 -0.703665 0.145824 6 6 0 -0.568665 0.062126 -0.121772 7 1 0 -0.525790 0.491772 -1.124897 8 6 0 -1.792219 -0.762068 0.010341 9 1 0 -1.800905 -1.583145 0.712272 10 6 0 -3.072806 -0.325486 -0.589900 11 1 0 -2.912395 0.244209 -1.505591 12 1 0 -3.631457 0.320063 0.097192 13 1 0 -3.715741 -1.175035 -0.817441 14 6 0 0.808892 -1.249617 1.562875 15 1 0 0.113405 -2.075734 1.692728 16 1 0 0.580627 -0.470995 2.286258 17 1 0 1.813474 -1.622417 1.750562 18 8 0 1.859684 0.185124 0.118105 19 8 0 1.948623 0.834455 -1.144667 20 1 0 1.525605 1.674199 -0.924077 21 8 0 -0.758188 1.162159 0.798620 22 8 0 -0.034368 2.308642 0.331930 23 1 0 -0.761521 2.884876 0.084914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087661 0.000000 3 H 1.769175 1.089164 0.000000 4 H 1.766396 1.088199 1.770168 0.000000 5 C 2.158466 1.520732 2.161711 2.143737 0.000000 6 C 2.739550 2.501485 2.754900 3.448085 1.538929 7 H 2.499713 2.715955 3.081416 3.708048 2.154938 8 C 3.390870 3.034459 2.709312 4.025856 2.535619 9 H 3.791583 3.159841 2.618979 3.984550 2.746997 10 C 4.353079 4.259952 3.854930 5.312224 3.900636 11 H 4.202206 4.379853 4.131221 5.467456 4.118140 12 H 5.271611 5.110931 4.771526 6.137295 4.489118 13 H 4.787616 4.670507 4.035099 5.681073 4.582108 14 C 3.462363 2.519120 2.810021 2.720756 1.520187 15 H 3.747901 2.720269 2.572064 2.972626 2.160320 16 H 4.293317 3.462080 3.767983 3.744953 2.158867 17 H 3.755113 2.798772 3.237674 2.559493 2.138588 18 O 2.707206 2.421536 3.366908 2.645991 1.430529 19 O 2.542087 2.842821 3.841401 3.193964 2.343953 20 H 3.254421 3.528751 4.428009 4.020800 2.723510 21 O 4.074566 3.798665 4.114036 4.608490 2.479783 22 O 4.416153 4.391213 4.964985 5.110736 3.115587 23 H 4.999632 5.070661 5.543726 5.882625 3.890142 6 7 8 9 10 6 C 0.000000 7 H 1.092105 0.000000 8 C 1.481160 2.112989 0.000000 9 H 2.218324 3.050638 1.080255 0.000000 10 C 2.576841 2.727897 1.480133 2.212485 0.000000 11 H 2.727853 2.429424 2.136688 3.081160 1.090309 12 H 3.081423 3.341878 2.135731 2.711355 1.095865 13 H 3.452334 3.612279 2.134409 2.484587 1.089438 14 C 2.540939 3.469573 3.068200 2.765105 4.533877 15 H 2.885841 3.865187 2.861389 2.206472 4.292516 16 H 2.720973 3.713093 3.300745 3.063659 4.651991 17 H 3.466685 4.267343 4.095069 3.760761 5.570953 18 O 2.443266 2.707319 3.774280 4.108494 5.009137 19 O 2.824809 2.498108 4.228100 4.832388 5.183433 20 H 2.761962 2.376275 4.220958 4.934936 5.025514 21 O 1.446759 2.050207 2.322338 2.937926 3.081969 22 O 2.353328 2.380096 3.552847 4.290841 4.125591 23 H 2.836869 2.691869 3.790528 4.630022 4.012958 11 12 13 14 15 11 H 0.000000 12 H 1.758327 0.000000 13 H 1.770075 1.754701 0.000000 14 C 5.049255 4.932426 5.113098 0.000000 15 H 4.976629 4.723300 4.666322 1.087674 0.000000 16 H 5.204885 4.812424 5.346718 1.087033 1.773630 17 H 6.034953 6.012830 6.112856 1.087837 1.760419 18 O 5.041093 5.492838 5.814692 2.291289 3.261964 19 O 4.910005 5.739695 6.019148 3.601823 4.459601 20 H 4.698816 5.428808 5.966675 3.904780 4.785809 21 O 3.285214 3.075191 4.101372 2.975985 3.470310 22 O 3.990164 4.116867 5.197073 3.858435 4.593078 23 H 3.758868 3.849019 5.101425 4.663110 5.287552 16 17 18 19 20 16 H 0.000000 17 H 1.769930 0.000000 18 O 2.601416 2.436033 0.000000 19 O 3.917507 3.799584 1.422721 0.000000 20 H 3.975058 4.254907 1.847998 0.965802 0.000000 21 O 2.583153 3.908132 2.875926 3.348221 2.906128 22 O 3.453114 4.569492 2.853503 2.878510 2.100853 23 H 4.231919 5.451666 3.763041 3.613997 2.777543 21 22 23 21 O 0.000000 22 O 1.433925 0.000000 23 H 1.864710 0.960111 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 1 0 0.963419 -1.390679 -1.877658 2 6 0 0.934938 -1.799547 -0.870175 3 1 0 0.121699 -2.521441 -0.808611 4 1 0 1.874785 -2.313472 -0.678484 5 6 0 0.748816 -0.689464 0.152420 6 6 0 -0.567461 0.057299 -0.126974 7 1 0 -0.528890 0.472635 -1.136282 8 6 0 -1.781590 -0.778816 0.016687 9 1 0 -1.781314 -1.589545 0.730597 10 6 0 -3.066719 -0.365776 -0.590469 11 1 0 -2.912274 0.192213 -1.514357 12 1 0 -3.633136 0.283355 0.086820 13 1 0 -3.699757 -1.225876 -0.805794 14 6 0 0.823977 -1.213721 1.577367 15 1 0 0.137904 -2.045747 1.719030 16 1 0 0.586380 -0.427225 2.289135 17 1 0 1.832642 -1.572203 1.770955 18 8 0 1.859175 0.211588 0.112148 19 8 0 1.941454 0.843286 -1.159986 20 1 0 1.508725 1.681281 -0.951940 21 8 0 -0.770115 1.168484 0.777079 22 8 0 -0.059169 2.316201 0.293922 23 1 0 -0.792713 2.880387 0.038148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5563407 1.1144194 0.8677896 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 617.7569621378 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 = 617.7415448636 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.42D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004215 0.000416 -0.003435 Ang= 0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005667 -0.000601 0.004458 Ang= -0.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.155980025 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002020 0.000001105 -0.000734907 2 6 0.000117691 -0.000559414 -0.000423830 3 1 -0.000211380 -0.000453149 -0.000152115 4 1 0.000618310 -0.000448154 -0.000066451 5 6 0.000639808 0.000133163 0.000419601 6 6 -0.001167037 0.001271001 0.001832071 7 1 0.000165766 0.000209652 -0.000856890 8 6 -0.000286575 -0.001035883 -0.000328943 9 1 -0.000057613 -0.000663525 0.000182563 10 6 -0.000179729 -0.000114667 0.000120494 11 1 -0.000024968 0.000363573 -0.000658244 12 1 -0.000566975 0.000577992 0.000339688 13 1 -0.000622289 -0.000398903 -0.000167599 14 6 -0.000072584 -0.000224776 0.000364610 15 1 -0.000335814 -0.000388392 0.000277230 16 1 -0.000080955 0.000319833 0.000595932 17 1 0.000602212 -0.000306018 0.000306435 18 8 0.000485323 0.000054736 -0.000717264 19 8 -0.000025041 0.000025682 0.001324603 20 1 -0.000638710 0.001196220 -0.000542672 21 8 0.002094299 0.000775009 -0.001192005 22 8 0.000384426 -0.002128209 0.000860196 23 1 -0.000836147 0.001793126 -0.000782502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128209 RMS 0.000721298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096857 RMS 0.000703740 Search for a local minimum. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00326 0.00353 0.00371 0.00840 Eigenvalues --- 0.00858 0.00875 0.00942 0.01339 0.03123 Eigenvalues --- 0.04217 0.04610 0.05526 0.05554 0.05654 Eigenvalues --- 0.05709 0.05764 0.06077 0.07152 0.07288 Eigenvalues --- 0.07397 0.08616 0.13173 0.15683 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16066 0.16341 Eigenvalues --- 0.17198 0.18628 0.19790 0.22018 0.27183 Eigenvalues --- 0.27251 0.29133 0.29557 0.31820 0.33175 Eigenvalues --- 0.33263 0.33360 0.33980 0.34017 0.34096 Eigenvalues --- 0.34164 0.34231 0.34275 0.34308 0.34385 Eigenvalues --- 0.34663 0.35266 0.35662 0.37374 0.39906 Eigenvalues --- 0.45434 0.51463 0.52718 RFO step: Lambda=-5.57936695D-04 EMin= 3.24421323D-03 Quartic linear search produced a step of -0.01597. Iteration 1 RMS(Cart)= 0.03737733 RMS(Int)= 0.00109035 Iteration 2 RMS(Cart)= 0.00105833 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00002824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 0.00068 -0.00001 0.00138 0.00137 2.05676 R2 2.05822 0.00045 0.00000 0.00042 0.00041 2.05863 R3 2.05640 0.00074 -0.00001 0.00163 0.00162 2.05802 R4 2.87377 0.00205 -0.00006 0.00967 0.00961 2.88338 R5 2.90815 0.00137 -0.00009 0.01175 0.01165 2.91981 R6 2.87274 0.00166 -0.00005 0.00771 0.00766 2.88040 R7 2.70331 0.00065 -0.00003 0.00066 0.00064 2.70395 R8 2.06378 0.00088 -0.00001 0.00263 0.00261 2.06639 R9 2.79899 0.00210 -0.00006 0.00966 0.00960 2.80859 R10 2.73398 -0.00059 0.00000 -0.00378 -0.00378 2.73020 R11 2.04139 0.00062 0.00000 0.00074 0.00074 2.04212 R12 2.79705 0.00148 -0.00003 0.00492 0.00489 2.80194 R13 2.06039 0.00074 -0.00001 0.00162 0.00162 2.06200 R14 2.07088 0.00084 -0.00001 0.00218 0.00216 2.07305 R15 2.05874 0.00071 -0.00001 0.00139 0.00138 2.06012 R16 2.05541 0.00054 0.00000 0.00038 0.00037 2.05578 R17 2.05419 0.00064 -0.00001 0.00142 0.00141 2.05560 R18 2.05571 0.00071 -0.00001 0.00151 0.00150 2.05721 R19 2.68855 -0.00018 0.00002 -0.00835 -0.00833 2.68023 R20 1.82510 0.00120 -0.00001 0.00029 0.00028 1.82539 R21 2.70972 -0.00052 0.00004 -0.01207 -0.01203 2.69770 R22 1.81435 0.00191 -0.00001 0.00204 0.00202 1.81637 A1 1.89765 -0.00029 0.00001 -0.00278 -0.00276 1.89489 A2 1.89451 -0.00025 0.00001 -0.00209 -0.00208 1.89242 A3 1.93015 0.00030 -0.00002 0.00301 0.00299 1.93313 A4 1.89853 -0.00024 0.00002 -0.00250 -0.00248 1.89605 A5 1.93310 0.00027 -0.00001 0.00186 0.00185 1.93494 A6 1.90921 0.00018 -0.00001 0.00230 0.00228 1.91150 A7 1.91433 0.00033 -0.00001 0.00330 0.00329 1.91761 A8 1.95252 -0.00046 0.00002 -0.00066 -0.00065 1.95187 A9 1.92395 0.00058 0.00001 0.00090 0.00092 1.92487 A10 1.96039 0.00055 0.00000 0.00277 0.00277 1.96316 A11 1.93171 -0.00118 -0.00004 -0.00670 -0.00674 1.92497 A12 1.77750 0.00014 0.00001 -0.00009 -0.00008 1.77742 A13 1.89877 -0.00022 0.00003 -0.00907 -0.00905 1.88971 A14 1.99280 0.00101 -0.00004 0.00962 0.00951 2.00231 A15 1.95957 -0.00161 -0.00002 -0.00273 -0.00295 1.95663 A16 1.91057 -0.00045 0.00007 -0.00839 -0.00825 1.90231 A17 1.86540 -0.00012 0.00003 -0.00767 -0.00765 1.85775 A18 1.83189 0.00135 -0.00007 0.01761 0.01749 1.84938 A19 2.08007 0.00012 -0.00001 0.00204 0.00203 2.08210 A20 2.11111 0.00002 0.00000 -0.00081 -0.00081 2.11030 A21 2.07230 -0.00014 0.00001 -0.00139 -0.00138 2.07092 A22 1.94702 0.00007 0.00000 -0.00006 -0.00006 1.94696 A23 1.93965 0.00025 -0.00001 0.00173 0.00172 1.94137 A24 1.94473 0.00027 -0.00002 0.00383 0.00381 1.94854 A25 1.86897 -0.00020 0.00001 -0.00213 -0.00212 1.86685 A26 1.89533 -0.00019 0.00001 -0.00161 -0.00160 1.89373 A27 1.86447 -0.00024 0.00001 -0.00214 -0.00213 1.86234 A28 1.93339 0.00020 -0.00003 0.00417 0.00413 1.93753 A29 1.93204 0.00022 -0.00001 0.00205 0.00203 1.93407 A30 1.90318 0.00021 0.00000 0.00100 0.00100 1.90417 A31 1.90743 -0.00024 0.00001 -0.00216 -0.00215 1.90528 A32 1.88557 -0.00019 0.00002 -0.00261 -0.00260 1.88298 A33 1.90136 -0.00022 0.00002 -0.00266 -0.00264 1.89871 A34 1.92808 0.00053 -0.00016 0.01485 0.01469 1.94277 A35 1.73830 0.00146 -0.00017 0.02472 0.02455 1.76286 A36 1.91213 -0.00054 -0.00012 0.01382 0.01370 1.92583 A37 1.75310 0.00170 -0.00018 0.02875 0.02857 1.78167 D1 1.03943 -0.00053 0.00001 -0.01227 -0.01226 1.02717 D2 -3.05637 0.00010 0.00002 -0.00669 -0.00667 -3.06304 D3 -1.09182 0.00035 0.00006 -0.00665 -0.00659 -1.09841 D4 -1.06559 -0.00054 0.00001 -0.01200 -0.01199 -1.07758 D5 1.12180 0.00009 0.00002 -0.00642 -0.00640 1.11540 D6 3.08635 0.00034 0.00006 -0.00638 -0.00633 3.08002 D7 3.12512 -0.00053 0.00000 -0.01154 -0.01154 3.11358 D8 -0.97068 0.00010 0.00002 -0.00596 -0.00595 -0.97663 D9 0.99387 0.00035 0.00005 -0.00592 -0.00587 0.98799 D10 -1.03293 -0.00013 0.00027 0.03512 0.03541 -0.99751 D11 1.10671 -0.00017 0.00036 0.02409 0.02445 1.13116 D12 -3.09394 0.00113 0.00023 0.05211 0.05232 -3.04162 D13 3.06740 -0.00018 0.00024 0.03149 0.03174 3.09915 D14 -1.07614 -0.00022 0.00033 0.02046 0.02078 -1.05536 D15 1.00639 0.00108 0.00020 0.04848 0.04865 1.05504 D16 1.09369 0.00004 0.00025 0.03405 0.03432 1.12801 D17 -3.04986 0.00000 0.00034 0.02302 0.02336 -3.02650 D18 -0.96733 0.00130 0.00021 0.05105 0.05123 -0.91610 D19 -0.91987 -0.00002 -0.00003 -0.00266 -0.00269 -0.92256 D20 -3.03869 0.00000 -0.00001 -0.00413 -0.00414 -3.04283 D21 1.15302 0.00000 -0.00002 -0.00274 -0.00276 1.15026 D22 1.24187 0.00048 -0.00002 0.00329 0.00327 1.24514 D23 -0.87694 0.00050 0.00000 0.00182 0.00182 -0.87512 D24 -2.96842 0.00050 -0.00001 0.00321 0.00320 -2.96522 D25 -2.97426 -0.00056 -0.00006 -0.00336 -0.00342 -2.97768 D26 1.19011 -0.00055 -0.00004 -0.00483 -0.00488 1.18524 D27 -0.90137 -0.00055 -0.00006 -0.00344 -0.00350 -0.90487 D28 1.09174 0.00088 0.00016 0.01509 0.01526 1.10699 D29 -1.02922 0.00086 0.00019 0.01479 0.01498 -1.01423 D30 -3.11663 0.00068 0.00020 0.01468 0.01487 -3.10176 D31 0.53779 -0.00028 0.00003 -0.01097 -0.01087 0.52692 D32 -2.81845 -0.00031 0.00003 -0.01195 -0.01185 -2.83030 D33 2.67098 -0.00019 0.00009 -0.02235 -0.02224 2.64873 D34 -0.68526 -0.00022 0.00009 -0.02333 -0.02323 -0.70848 D35 -1.61543 0.00016 0.00012 -0.02603 -0.02600 -1.64143 D36 1.31152 0.00013 0.00012 -0.02702 -0.02698 1.28454 D37 1.45426 -0.00113 -0.00006 -0.02564 -0.02570 1.42855 D38 -0.62641 0.00013 -0.00011 -0.00807 -0.00820 -0.63461 D39 -2.65455 0.00006 -0.00017 -0.00337 -0.00352 -2.65807 D40 0.55893 0.00005 -0.00004 0.01067 0.01063 0.56956 D41 -1.52550 0.00009 -0.00005 0.01224 0.01220 -1.51331 D42 2.68046 0.00005 -0.00005 0.01126 0.01121 2.69167 D43 -2.79637 0.00005 -0.00004 0.01010 0.01006 -2.78631 D44 1.40239 0.00009 -0.00005 0.01167 0.01163 1.41401 D45 -0.67484 0.00005 -0.00005 0.01069 0.01064 -0.66420 D46 1.71678 -0.00046 -0.00069 -0.10059 -0.10128 1.61550 D47 1.93627 -0.00005 -0.00028 -0.00677 -0.00704 1.92922 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.170995 0.001800 NO RMS Displacement 0.037162 0.001200 NO Predicted change in Energy=-2.871732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.967104 -1.367513 -1.899549 2 6 0 0.937901 -1.797893 -0.900294 3 1 0 0.129410 -2.526919 -0.860059 4 1 0 1.880279 -2.312999 -0.719637 5 6 0 0.741626 -0.710134 0.151553 6 6 0 -0.574049 0.052762 -0.121049 7 1 0 -0.529895 0.461173 -1.134444 8 6 0 -1.807126 -0.765306 0.017507 9 1 0 -1.820032 -1.587834 0.718276 10 6 0 -3.089770 -0.316219 -0.575455 11 1 0 -2.930339 0.245407 -1.497299 12 1 0 -3.635381 0.343205 0.110764 13 1 0 -3.748773 -1.157156 -0.792256 14 6 0 0.807095 -1.271849 1.567004 15 1 0 0.120479 -2.107033 1.687377 16 1 0 0.567125 -0.503911 2.299089 17 1 0 1.814541 -1.636874 1.759168 18 8 0 1.850514 0.194120 0.143002 19 8 0 1.946161 0.880822 -1.094296 20 1 0 1.435118 1.677838 -0.902816 21 8 0 -0.743079 1.179752 0.767012 22 8 0 -0.004884 2.303926 0.288236 23 1 0 -0.705160 2.901930 0.012780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088389 0.000000 3 H 1.768188 1.089383 0.000000 4 H 1.766359 1.089059 1.769469 0.000000 5 C 2.165643 1.525819 2.167689 2.150507 0.000000 6 C 2.748708 2.513590 2.774120 3.461049 1.545096 7 H 2.484046 2.704187 3.072240 3.698248 2.154649 8 C 3.425509 3.073071 2.761082 4.066410 2.552871 9 H 3.830101 3.204698 2.678311 4.035562 2.766519 10 C 4.395073 4.303836 3.915522 5.358107 3.919605 11 H 4.237142 4.415287 4.177790 5.503839 4.137039 12 H 5.305731 5.149897 4.832573 6.177985 4.502153 13 H 4.848695 4.731503 4.113532 5.746953 4.610237 14 C 3.471562 2.526141 2.815154 2.732113 1.524241 15 H 3.758950 2.731262 2.581825 2.988819 2.167004 16 H 4.305155 3.471011 3.776820 3.756312 2.164461 17 H 3.765225 2.804846 3.239166 2.570203 2.143460 18 O 2.718663 2.426817 3.372296 2.651543 1.430867 19 O 2.581085 2.868752 3.868869 3.216397 2.352485 20 H 3.238315 3.511116 4.403031 4.019765 2.700932 21 O 4.064952 3.804204 4.141015 4.614265 2.480888 22 O 4.382994 4.373370 4.967261 5.087794 3.108137 23 H 4.968060 5.061787 5.561542 5.866551 3.893514 6 7 8 9 10 6 C 0.000000 7 H 1.093489 0.000000 8 C 1.486241 2.112477 0.000000 9 H 2.224522 3.048844 1.080646 0.000000 10 C 2.582922 2.733087 1.482720 2.214267 0.000000 11 H 2.735558 2.437283 2.139576 3.082584 1.091164 12 H 3.083805 3.347910 2.140096 2.719094 1.097009 13 H 3.463134 3.619013 2.139919 2.487414 1.090167 14 C 2.551799 3.476885 3.080857 2.778846 4.548507 15 H 2.901291 3.870574 2.881728 2.230316 4.316610 16 H 2.732990 3.731487 3.303182 3.061435 4.655225 17 H 3.477851 4.274479 4.112114 3.781003 5.589889 18 O 2.442991 2.714688 3.783461 4.120583 5.018269 19 O 2.825659 2.511687 4.246529 4.854266 5.202183 20 H 2.699775 2.322758 4.162703 4.887592 4.955607 21 O 1.444760 2.043854 2.340343 2.970140 3.089839 22 O 2.357796 2.386503 3.569531 4.315726 4.138555 23 H 2.855321 2.702617 3.829226 4.679599 4.048317 11 12 13 14 15 11 H 0.000000 12 H 1.758555 0.000000 13 H 1.770340 1.754818 0.000000 14 C 5.065613 4.946173 5.131783 0.000000 15 H 4.998362 4.753510 4.692755 1.087871 0.000000 16 H 5.215965 4.813256 5.348843 1.087779 1.773043 17 H 6.054869 6.028234 6.139247 1.088631 1.759559 18 O 5.054678 5.488015 5.835466 2.294682 3.267020 19 O 4.934209 5.735400 6.056142 3.607490 4.471924 20 H 4.632762 5.340277 5.909496 3.898086 4.771019 21 O 3.283932 3.081539 4.114201 3.008882 3.520761 22 O 3.997989 4.129943 5.211838 3.883391 4.629241 23 H 3.780063 3.891384 5.136910 4.703505 5.345621 16 17 18 19 20 16 H 0.000000 17 H 1.769510 0.000000 18 O 2.604428 2.442504 0.000000 19 O 3.915902 3.807674 1.418315 0.000000 20 H 3.970597 4.268189 1.862178 0.965952 0.000000 21 O 2.626522 3.931816 2.843867 3.284180 2.789437 22 O 3.500668 4.582997 2.813339 2.782660 1.970837 23 H 4.294842 5.477180 3.725676 3.512833 2.630115 21 22 23 21 O 0.000000 22 O 1.427559 0.000000 23 H 1.880479 0.961181 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 1 0 0.956428 -1.351999 -1.921713 2 6 0 0.934374 -1.790032 -0.925606 3 1 0 0.127270 -2.520611 -0.885695 4 1 0 1.878688 -2.305023 -0.755007 5 6 0 0.743289 -0.710637 0.135769 6 6 0 -0.575286 0.052252 -0.122456 7 1 0 -0.538341 0.468449 -1.132967 8 6 0 -1.806193 -0.768782 0.017846 9 1 0 -1.813296 -1.596650 0.712381 10 6 0 -3.093345 -0.317197 -0.563334 11 1 0 -2.940762 0.251693 -1.481877 12 1 0 -3.635485 0.336117 0.131427 13 1 0 -3.752465 -1.157489 -0.782271 14 6 0 0.818811 -1.283029 1.546434 15 1 0 0.134260 -2.120182 1.664878 16 1 0 0.582438 -0.521074 2.285905 17 1 0 1.828037 -1.647929 1.729264 18 8 0 1.850723 0.195393 0.126931 19 8 0 1.937284 0.891662 -1.105682 20 1 0 1.426286 1.686392 -0.904808 21 8 0 -0.740252 1.172169 0.775265 22 8 0 -0.006893 2.301119 0.300309 23 1 0 -0.709851 2.900107 0.033978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5576218 1.1163128 0.8620136 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 617.5498302663 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 = 617.5344471743 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.010690 -0.001979 0.004901 Ang= -1.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.155830706 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000097944 0.000342975 -0.000137174 2 6 -0.000464939 0.000791658 0.000635477 3 1 -0.000474202 -0.000240340 0.000127435 4 1 0.000140164 0.000136861 0.000242026 5 6 -0.000476269 -0.000774823 -0.000515168 6 6 0.000921985 0.000097449 -0.002116741 7 1 -0.000059991 -0.000385615 -0.000834665 8 6 0.001120142 0.001395305 0.000612068 9 1 0.000367680 -0.000487217 0.000005897 10 6 0.000286024 0.000248890 0.000222070 11 1 0.000051854 0.000118928 -0.000239418 12 1 0.000115796 0.000161172 0.000079222 13 1 0.000123296 -0.000289393 0.000077110 14 6 0.000049208 0.000570866 -0.000812318 15 1 -0.000534072 -0.000267288 -0.000328297 16 1 -0.000037784 0.000342941 0.000051530 17 1 0.000256136 0.000067541 -0.000035350 18 8 0.000258051 0.001353199 0.001984236 19 8 0.001230099 -0.003572160 -0.003999824 20 1 -0.000421891 0.001250544 0.002752595 21 8 -0.002965703 -0.000275420 0.002735161 22 8 0.002674378 0.000194596 -0.000714740 23 1 -0.002257909 -0.000780668 0.000208867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999824 RMS 0.001144064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032403 RMS 0.000973808 Search for a local minimum. Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= 1.49D-04 DEPred=-2.87D-04 R=-5.20D-01 Trust test=-5.20D-01 RLast= 1.79D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00324 0.00327 0.00363 0.00369 0.00779 Eigenvalues --- 0.00874 0.00876 0.00942 0.01779 0.03355 Eigenvalues --- 0.04379 0.04456 0.05503 0.05537 0.05684 Eigenvalues --- 0.05744 0.05923 0.05971 0.07133 0.07268 Eigenvalues --- 0.07751 0.09125 0.15544 0.15697 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16023 0.16142 0.16960 Eigenvalues --- 0.17271 0.18832 0.21089 0.22326 0.24860 Eigenvalues --- 0.27260 0.29148 0.29578 0.31487 0.33264 Eigenvalues --- 0.33331 0.33812 0.33981 0.34039 0.34106 Eigenvalues --- 0.34198 0.34235 0.34268 0.34312 0.34385 Eigenvalues --- 0.34629 0.35134 0.35907 0.37309 0.39481 Eigenvalues --- 0.41396 0.51904 0.53043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.25968672D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38794 0.61206 Iteration 1 RMS(Cart)= 0.02167499 RMS(Int)= 0.00055026 Iteration 2 RMS(Cart)= 0.00055740 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00027 -0.00084 0.00137 0.00053 2.05728 R2 2.05863 0.00052 -0.00025 0.00114 0.00088 2.05952 R3 2.05802 0.00010 -0.00099 0.00127 0.00028 2.05830 R4 2.88338 -0.00142 -0.00588 0.00275 -0.00314 2.88025 R5 2.91981 -0.00033 -0.00713 0.00332 -0.00382 2.91599 R6 2.88040 -0.00132 -0.00469 0.00197 -0.00272 2.87768 R7 2.70395 0.00021 -0.00039 0.00043 0.00004 2.70399 R8 2.06639 0.00063 -0.00160 0.00220 0.00060 2.06699 R9 2.80859 -0.00227 -0.00588 0.00175 -0.00413 2.80446 R10 2.73020 0.00100 0.00231 -0.00041 0.00190 2.73210 R11 2.04212 0.00037 -0.00045 0.00126 0.00081 2.04293 R12 2.80194 -0.00048 -0.00299 0.00212 -0.00087 2.80107 R13 2.06200 0.00027 -0.00099 0.00146 0.00047 2.06247 R14 2.07305 0.00009 -0.00132 0.00151 0.00018 2.07323 R15 2.06012 0.00013 -0.00084 0.00124 0.00039 2.06051 R16 2.05578 0.00051 -0.00023 0.00124 0.00101 2.05679 R17 2.05560 0.00028 -0.00086 0.00131 0.00044 2.05605 R18 2.05721 0.00021 -0.00092 0.00134 0.00043 2.05764 R19 2.68023 0.00002 0.00510 -0.00196 0.00314 2.68337 R20 1.82539 0.00180 -0.00017 0.00203 0.00185 1.82724 R21 2.69770 -0.00008 0.00736 -0.00310 0.00426 2.70195 R22 1.81637 0.00110 -0.00124 0.00256 0.00132 1.81769 A1 1.89489 0.00024 0.00169 -0.00051 0.00118 1.89607 A2 1.89242 0.00024 0.00127 -0.00067 0.00061 1.89303 A3 1.93313 -0.00026 -0.00183 0.00064 -0.00119 1.93194 A4 1.89605 0.00025 0.00152 -0.00040 0.00112 1.89717 A5 1.93494 -0.00010 -0.00113 0.00092 -0.00021 1.93473 A6 1.91150 -0.00035 -0.00140 -0.00003 -0.00143 1.91006 A7 1.91761 -0.00057 -0.00201 0.00031 -0.00170 1.91592 A8 1.95187 0.00089 0.00040 0.00047 0.00087 1.95274 A9 1.92487 -0.00081 -0.00056 0.00001 -0.00056 1.92431 A10 1.96316 -0.00099 -0.00170 -0.00056 -0.00225 1.96091 A11 1.92497 0.00183 0.00413 -0.00057 0.00355 1.92853 A12 1.77742 -0.00030 0.00005 0.00031 0.00036 1.77777 A13 1.88971 0.00051 0.00554 -0.00042 0.00512 1.89484 A14 2.00231 -0.00196 -0.00582 -0.00089 -0.00670 1.99561 A15 1.95663 0.00242 0.00180 -0.00011 0.00174 1.95837 A16 1.90231 0.00060 0.00505 -0.00154 0.00350 1.90581 A17 1.85775 0.00034 0.00468 0.00170 0.00638 1.86413 A18 1.84938 -0.00179 -0.01070 0.00144 -0.00926 1.84012 A19 2.08210 -0.00012 -0.00124 0.00043 -0.00081 2.08129 A20 2.11030 -0.00032 0.00049 -0.00070 -0.00021 2.11010 A21 2.07092 0.00044 0.00084 0.00037 0.00121 2.07214 A22 1.94696 0.00007 0.00004 0.00024 0.00028 1.94724 A23 1.94137 -0.00010 -0.00105 0.00075 -0.00030 1.94107 A24 1.94854 -0.00039 -0.00233 0.00052 -0.00181 1.94672 A25 1.86685 0.00003 0.00130 -0.00088 0.00041 1.86726 A26 1.89373 0.00015 0.00098 -0.00044 0.00054 1.89427 A27 1.86234 0.00026 0.00130 -0.00028 0.00102 1.86336 A28 1.93753 -0.00056 -0.00253 -0.00020 -0.00273 1.93480 A29 1.93407 -0.00017 -0.00124 0.00037 -0.00087 1.93320 A30 1.90417 -0.00002 -0.00061 0.00091 0.00030 1.90447 A31 1.90528 0.00032 0.00132 -0.00053 0.00079 1.90607 A32 1.88298 0.00035 0.00159 0.00016 0.00175 1.88472 A33 1.89871 0.00011 0.00162 -0.00072 0.00090 1.89961 A34 1.94277 -0.00185 -0.00899 -0.00144 -0.01043 1.93234 A35 1.76286 -0.00403 -0.01503 -0.00185 -0.01688 1.74598 A36 1.92583 -0.00094 -0.00839 0.00044 -0.00795 1.91789 A37 1.78167 -0.00387 -0.01748 0.00021 -0.01727 1.76440 D1 1.02717 0.00090 0.00750 -0.00197 0.00553 1.03270 D2 -3.06304 -0.00016 0.00408 -0.00211 0.00197 -3.06107 D3 -1.09841 -0.00049 0.00404 -0.00147 0.00257 -1.09584 D4 -1.07758 0.00084 0.00734 -0.00236 0.00498 -1.07260 D5 1.11540 -0.00023 0.00392 -0.00250 0.00142 1.11681 D6 3.08002 -0.00056 0.00387 -0.00186 0.00202 3.08204 D7 3.11358 0.00081 0.00706 -0.00242 0.00464 3.11822 D8 -0.97663 -0.00025 0.00364 -0.00256 0.00108 -0.97555 D9 0.98799 -0.00058 0.00359 -0.00192 0.00168 0.98967 D10 -0.99751 0.00053 -0.02167 0.00953 -0.01215 -1.00966 D11 1.13116 0.00036 -0.01496 0.00662 -0.00835 1.12282 D12 -3.04162 -0.00160 -0.03202 0.00778 -0.02424 -3.06586 D13 3.09915 0.00052 -0.01943 0.00908 -0.01035 3.08880 D14 -1.05536 0.00035 -0.01272 0.00617 -0.00655 -1.06191 D15 1.05504 -0.00161 -0.02978 0.00733 -0.02244 1.03260 D16 1.12801 0.00035 -0.02101 0.00937 -0.01164 1.11637 D17 -3.02650 0.00018 -0.01430 0.00646 -0.00784 -3.03434 D18 -0.91610 -0.00179 -0.03136 0.00762 -0.02373 -0.93983 D19 -0.92256 -0.00003 0.00165 -0.00494 -0.00330 -0.92586 D20 -3.04283 0.00006 0.00253 -0.00438 -0.00185 -3.04468 D21 1.15026 0.00005 0.00169 -0.00430 -0.00261 1.14765 D22 1.24514 -0.00085 -0.00200 -0.00459 -0.00659 1.23855 D23 -0.87512 -0.00076 -0.00111 -0.00403 -0.00514 -0.88026 D24 -2.96522 -0.00077 -0.00196 -0.00394 -0.00590 -2.97113 D25 -2.97768 0.00068 0.00209 -0.00534 -0.00324 -2.98092 D26 1.18524 0.00077 0.00298 -0.00478 -0.00179 1.18344 D27 -0.90487 0.00076 0.00214 -0.00469 -0.00255 -0.90742 D28 1.10699 -0.00086 -0.00934 0.00463 -0.00471 1.10228 D29 -1.01423 -0.00083 -0.00917 0.00461 -0.00456 -1.01880 D30 -3.10176 -0.00035 -0.00910 0.00534 -0.00376 -3.10552 D31 0.52692 0.00007 0.00665 -0.01445 -0.00782 0.51910 D32 -2.83030 0.00014 0.00725 -0.01386 -0.00662 -2.83692 D33 2.64873 -0.00017 0.01361 -0.01677 -0.00316 2.64557 D34 -0.70848 -0.00009 0.01422 -0.01617 -0.00196 -0.71045 D35 -1.64143 -0.00040 0.01591 -0.01480 0.00114 -1.64029 D36 1.28454 -0.00033 0.01652 -0.01420 0.00234 1.28688 D37 1.42855 0.00236 0.01573 0.02100 0.03674 1.46529 D38 -0.63461 0.00020 0.00502 0.02052 0.02554 -0.60907 D39 -2.65807 0.00020 0.00215 0.02082 0.02297 -2.63510 D40 0.56956 0.00007 -0.00650 0.00705 0.00055 0.57010 D41 -1.51331 0.00005 -0.00746 0.00751 0.00004 -1.51327 D42 2.69167 0.00004 -0.00686 0.00702 0.00016 2.69183 D43 -2.78631 0.00007 -0.00616 0.00765 0.00149 -2.78482 D44 1.41401 0.00005 -0.00712 0.00810 0.00099 1.41500 D45 -0.66420 0.00005 -0.00651 0.00762 0.00110 -0.66309 D46 1.61550 0.00196 0.06199 0.00964 0.07163 1.68713 D47 1.92922 -0.00015 0.00431 -0.03087 -0.02656 1.90266 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.121134 0.001800 NO RMS Displacement 0.021863 0.001200 NO Predicted change in Energy=-3.035719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.963785 -1.371522 -1.898930 2 6 0 0.930032 -1.800202 -0.898785 3 1 0 0.114546 -2.521987 -0.856572 4 1 0 1.868246 -2.322206 -0.715392 5 6 0 0.743507 -0.708999 0.148855 6 6 0 -0.567526 0.057790 -0.123746 7 1 0 -0.523574 0.474605 -1.134064 8 6 0 -1.796088 -0.763535 0.012221 9 1 0 -1.803188 -1.592488 0.706129 10 6 0 -3.081413 -0.313153 -0.572751 11 1 0 -2.926732 0.255950 -1.491106 12 1 0 -3.626229 0.339402 0.120781 13 1 0 -3.737795 -1.155420 -0.793355 14 6 0 0.805271 -1.265314 1.565055 15 1 0 0.108435 -2.092438 1.687193 16 1 0 0.573605 -0.491445 2.293912 17 1 0 1.809257 -1.640294 1.757432 18 8 0 1.859597 0.186328 0.135699 19 8 0 1.950641 0.857207 -1.112485 20 1 0 1.499220 1.683632 -0.892940 21 8 0 -0.747296 1.171481 0.780472 22 8 0 -0.039654 2.313795 0.291875 23 1 0 -0.767779 2.878110 0.015113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088667 0.000000 3 H 1.769543 1.089850 0.000000 4 H 1.767092 1.089205 1.770680 0.000000 5 C 2.163535 1.524160 2.166426 2.148115 0.000000 6 C 2.745747 2.509083 2.767220 3.456503 1.543076 7 H 2.491072 2.709810 3.076322 3.703814 2.156918 8 C 3.411605 3.055543 2.738152 4.047990 2.543853 9 H 3.806744 3.176380 2.642670 4.004078 2.752592 10 C 4.386630 4.290606 3.895337 5.343759 3.912470 11 H 4.236875 4.410582 4.167606 5.499131 4.134157 12 H 5.298559 5.135848 4.810007 6.162192 4.493832 13 H 4.834650 4.713329 4.088035 5.726706 4.600991 14 C 3.469237 2.524317 2.814357 2.728988 1.522801 15 H 3.756543 2.729048 2.579785 2.986995 2.164186 16 H 4.301942 3.468890 3.776160 3.752825 2.162745 17 H 3.762452 2.802516 3.237661 2.565803 2.142581 18 O 2.714608 2.424984 3.371168 2.648996 1.430888 19 O 2.561175 2.854668 3.854308 3.205174 2.345454 20 H 3.260779 3.530029 4.427852 4.026717 2.716822 21 O 4.071101 3.803187 4.130907 4.613515 2.481459 22 O 4.403190 4.391233 4.972675 5.113431 3.125873 23 H 4.972047 5.060077 5.540702 5.875846 3.894769 6 7 8 9 10 6 C 0.000000 7 H 1.093805 0.000000 8 C 1.484058 2.113351 0.000000 9 H 2.222380 3.049032 1.081074 0.000000 10 C 2.580471 2.734625 1.482260 2.214969 0.000000 11 H 2.734007 2.439356 2.139555 3.083328 1.091412 12 H 3.081358 3.349535 2.139549 2.719983 1.097105 13 H 3.459893 3.619983 2.138399 2.486399 1.090375 14 C 2.547003 3.475398 3.070854 2.765657 4.536864 15 H 2.891350 3.866346 2.863341 2.206069 4.295152 16 H 2.729269 3.726670 3.300847 3.063087 4.648515 17 H 3.474395 4.275003 4.100364 3.762617 5.577608 18 O 2.444332 2.715678 3.779090 4.111639 5.016469 19 O 2.820964 2.503716 4.234354 4.837314 5.194480 20 H 2.739792 2.368878 4.203213 4.918931 5.007182 21 O 1.445765 2.049667 2.331194 2.959724 3.079522 22 O 2.353922 2.376994 3.554326 4.305893 4.111050 23 H 2.830829 2.675272 3.784047 4.640671 3.985304 11 12 13 14 15 11 H 0.000000 12 H 1.759102 0.000000 13 H 1.771057 1.755729 0.000000 14 C 5.057886 4.929425 5.119924 0.000000 15 H 4.982846 4.723898 4.671681 1.088408 0.000000 16 H 5.209349 4.801188 5.344179 1.088014 1.774168 17 H 6.048003 6.011850 6.124655 1.088856 1.761296 18 O 5.055718 5.487982 5.830456 2.293890 3.265957 19 O 4.928858 5.735029 6.042418 3.603637 4.464564 20 H 4.688830 5.394888 5.957890 3.901230 4.780175 21 O 3.278446 3.068519 4.102985 2.993995 3.493936 22 O 3.968497 4.097686 5.185502 3.891646 4.624255 23 H 3.715575 3.824519 5.073853 4.695187 5.316950 16 17 18 19 20 16 H 0.000000 17 H 1.770453 0.000000 18 O 2.602121 2.443175 0.000000 19 O 3.913903 3.807090 1.419976 0.000000 20 H 3.967839 4.262521 1.851996 0.966934 0.000000 21 O 2.607796 3.923837 2.860445 3.310728 2.847707 22 O 3.500515 4.604471 2.856161 2.838160 2.041819 23 H 4.283239 5.485688 3.763421 3.570061 2.718570 21 22 23 21 O 0.000000 22 O 1.429813 0.000000 23 H 1.870502 0.961882 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 1 0 0.984792 -1.348331 -1.908638 2 6 0 0.960393 -1.780187 -0.909588 3 1 0 0.157728 -2.516230 -0.867839 4 1 0 1.907927 -2.286192 -0.729294 5 6 0 0.756766 -0.695196 0.141314 6 6 0 -0.567974 0.049273 -0.126856 7 1 0 -0.533189 0.469471 -1.136129 8 6 0 -1.781737 -0.793766 0.009126 9 1 0 -1.773059 -1.624555 0.700817 10 6 0 -3.075821 -0.364377 -0.572309 11 1 0 -2.932816 0.209779 -1.489410 12 1 0 -3.630674 0.276710 0.123957 13 1 0 -3.717788 -1.217403 -0.793987 14 6 0 0.830871 -1.254102 1.555902 15 1 0 0.148828 -2.093605 1.677077 16 1 0 0.587066 -0.486337 2.287251 17 1 0 1.841614 -1.611979 1.745455 18 8 0 1.857008 0.219541 0.128544 19 8 0 1.933996 0.895218 -1.117997 20 1 0 1.468606 1.713039 -0.895418 21 8 0 -0.765506 1.157248 0.780673 22 8 0 -0.078847 2.313052 0.293866 23 1 0 -0.817238 2.865282 0.019937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5565646 1.1158321 0.8633457 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 617.4331888936 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 = 617.4177809920 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.43D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002796 0.001819 -0.008114 Ang= 1.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.156126161 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007738 0.000058795 -0.000018820 2 6 -0.000096947 0.000149409 0.000137350 3 1 -0.000068643 -0.000042603 0.000020327 4 1 0.000048383 0.000008351 0.000053044 5 6 -0.000089715 -0.000142933 0.000111913 6 6 -0.000446648 -0.000208334 -0.000294796 7 1 0.000135944 -0.000066985 -0.000014681 8 6 0.000107709 -0.000100539 0.000121842 9 1 0.000013358 -0.000209347 -0.000248651 10 6 0.000006948 0.000078429 0.000231859 11 1 0.000016308 0.000015126 -0.000133204 12 1 0.000036443 0.000097805 -0.000014876 13 1 0.000017356 -0.000036437 0.000028686 14 6 -0.000005588 0.000021595 -0.000190322 15 1 -0.000047504 -0.000041541 -0.000005885 16 1 -0.000009603 0.000080900 0.000010853 17 1 0.000052943 0.000002300 0.000014313 18 8 -0.000046980 -0.000053443 0.000861361 19 8 0.000168817 0.000062364 -0.000851150 20 1 -0.000149138 0.000272289 0.000030699 21 8 -0.000015635 -0.000138488 0.000267856 22 8 0.000518300 0.000027325 -0.000034537 23 1 -0.000153848 0.000165962 -0.000083181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861361 RMS 0.000200229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881096 RMS 0.000167773 Search for a local minimum. Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -2.95D-04 DEPred=-3.04D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.0607D-01 3.3030D-01 Trust test= 9.73D-01 RLast= 1.10D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00324 0.00327 0.00357 0.00385 0.00693 Eigenvalues --- 0.00875 0.00941 0.00983 0.01716 0.03513 Eigenvalues --- 0.04420 0.04601 0.05524 0.05542 0.05697 Eigenvalues --- 0.05748 0.05898 0.06016 0.07142 0.07274 Eigenvalues --- 0.07744 0.09162 0.15671 0.15745 0.15984 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16026 0.16232 0.16843 Eigenvalues --- 0.17212 0.18994 0.21346 0.22235 0.27137 Eigenvalues --- 0.28413 0.29154 0.29694 0.31800 0.33268 Eigenvalues --- 0.33356 0.33783 0.33965 0.34027 0.34098 Eigenvalues --- 0.34217 0.34231 0.34277 0.34297 0.34377 Eigenvalues --- 0.34533 0.35153 0.35774 0.38191 0.39655 Eigenvalues --- 0.42756 0.51925 0.52596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.36067271D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76109 0.08282 0.15609 Iteration 1 RMS(Cart)= 0.00898570 RMS(Int)= 0.00004368 Iteration 2 RMS(Cart)= 0.00006604 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 0.00004 -0.00034 0.00063 0.00029 2.05758 R2 2.05952 0.00008 -0.00028 0.00065 0.00038 2.05990 R3 2.05830 0.00005 -0.00032 0.00060 0.00028 2.05858 R4 2.88025 -0.00027 -0.00075 0.00017 -0.00058 2.87967 R5 2.91599 -0.00036 -0.00091 0.00013 -0.00077 2.91522 R6 2.87768 -0.00019 -0.00055 0.00012 -0.00043 2.87725 R7 2.70399 0.00016 -0.00011 0.00054 0.00043 2.70442 R8 2.06699 -0.00001 -0.00055 0.00086 0.00031 2.06730 R9 2.80446 -0.00007 -0.00051 0.00033 -0.00018 2.80428 R10 2.73210 0.00010 0.00014 0.00008 0.00021 2.73231 R11 2.04293 0.00000 -0.00031 0.00050 0.00020 2.04313 R12 2.80107 -0.00007 -0.00056 0.00061 0.00005 2.80112 R13 2.06247 0.00012 -0.00036 0.00086 0.00050 2.06297 R14 2.07323 0.00003 -0.00038 0.00065 0.00027 2.07350 R15 2.06051 0.00001 -0.00031 0.00051 0.00020 2.06071 R16 2.05679 0.00006 -0.00030 0.00065 0.00035 2.05714 R17 2.05605 0.00007 -0.00033 0.00067 0.00034 2.05639 R18 2.05764 0.00005 -0.00034 0.00065 0.00031 2.05795 R19 2.68337 0.00088 0.00055 0.00117 0.00172 2.68509 R20 1.82724 0.00031 -0.00049 0.00137 0.00088 1.82812 R21 2.70195 0.00037 0.00086 -0.00034 0.00052 2.70247 R22 1.81769 0.00024 -0.00063 0.00139 0.00076 1.81846 A1 1.89607 0.00004 0.00015 0.00011 0.00026 1.89633 A2 1.89303 0.00005 0.00018 -0.00007 0.00011 1.89315 A3 1.93194 -0.00005 -0.00018 -0.00007 -0.00025 1.93170 A4 1.89717 0.00004 0.00012 0.00010 0.00022 1.89739 A5 1.93473 0.00000 -0.00024 0.00037 0.00014 1.93487 A6 1.91006 -0.00007 -0.00001 -0.00046 -0.00047 1.90959 A7 1.91592 0.00007 -0.00011 0.00032 0.00022 1.91614 A8 1.95274 -0.00005 -0.00011 0.00049 0.00038 1.95313 A9 1.92431 0.00007 -0.00001 0.00060 0.00059 1.92490 A10 1.96091 0.00002 0.00011 -0.00034 -0.00023 1.96068 A11 1.92853 -0.00018 0.00020 -0.00153 -0.00132 1.92720 A12 1.77777 0.00006 -0.00007 0.00042 0.00034 1.77812 A13 1.89484 0.00000 0.00019 -0.00051 -0.00032 1.89452 A14 1.99561 0.00024 0.00012 0.00047 0.00059 1.99620 A15 1.95837 -0.00067 0.00004 -0.00331 -0.00325 1.95512 A16 1.90581 -0.00007 0.00045 0.00046 0.00091 1.90673 A17 1.86413 0.00013 -0.00033 0.00100 0.00067 1.86480 A18 1.84012 0.00037 -0.00052 0.00203 0.00151 1.84163 A19 2.08129 0.00020 -0.00012 0.00107 0.00095 2.08224 A20 2.11010 -0.00025 0.00018 -0.00119 -0.00102 2.10908 A21 2.07214 0.00006 -0.00008 0.00039 0.00032 2.07246 A22 1.94724 0.00000 -0.00006 0.00002 -0.00003 1.94721 A23 1.94107 0.00001 -0.00020 0.00037 0.00017 1.94124 A24 1.94672 -0.00006 -0.00016 -0.00016 -0.00032 1.94641 A25 1.86726 -0.00001 0.00023 -0.00040 -0.00016 1.86710 A26 1.89427 0.00001 0.00012 -0.00020 -0.00008 1.89419 A27 1.86336 0.00006 0.00009 0.00035 0.00044 1.86381 A28 1.93480 -0.00001 0.00001 -0.00013 -0.00013 1.93467 A29 1.93320 -0.00007 -0.00011 -0.00029 -0.00040 1.93280 A30 1.90447 0.00001 -0.00023 0.00040 0.00017 1.90464 A31 1.90607 0.00004 0.00015 -0.00002 0.00013 1.90620 A32 1.88472 0.00002 -0.00001 0.00033 0.00032 1.88504 A33 1.89961 0.00002 0.00020 -0.00027 -0.00007 1.89954 A34 1.93234 -0.00024 0.00020 -0.00133 -0.00113 1.93121 A35 1.74598 0.00007 0.00020 -0.00083 -0.00063 1.74535 A36 1.91789 -0.00029 -0.00024 -0.00104 -0.00128 1.91661 A37 1.76440 0.00007 -0.00033 -0.00008 -0.00041 1.76398 D1 1.03270 -0.00005 0.00059 -0.00027 0.00032 1.03302 D2 -3.06107 -0.00001 0.00057 -0.00011 0.00046 -3.06061 D3 -1.09584 0.00009 0.00042 0.00103 0.00144 -1.09440 D4 -1.07260 -0.00006 0.00068 -0.00062 0.00006 -1.07254 D5 1.11681 -0.00002 0.00066 -0.00046 0.00020 1.11702 D6 3.08204 0.00007 0.00051 0.00068 0.00118 3.08322 D7 3.11822 -0.00006 0.00069 -0.00069 0.00000 3.11823 D8 -0.97555 -0.00002 0.00067 -0.00053 0.00015 -0.97541 D9 0.98967 0.00007 0.00052 0.00061 0.00113 0.99080 D10 -1.00966 -0.00013 -0.00263 -0.00382 -0.00644 -1.01611 D11 1.12282 -0.00005 -0.00182 -0.00328 -0.00510 1.11772 D12 -3.06586 0.00011 -0.00238 -0.00277 -0.00514 -3.07100 D13 3.08880 -0.00013 -0.00248 -0.00446 -0.00694 3.08186 D14 -1.06191 -0.00005 -0.00168 -0.00392 -0.00560 -1.06751 D15 1.03260 0.00011 -0.00223 -0.00341 -0.00564 1.02696 D16 1.11637 -0.00011 -0.00258 -0.00385 -0.00643 1.10994 D17 -3.03434 -0.00003 -0.00177 -0.00331 -0.00508 -3.03942 D18 -0.93983 0.00013 -0.00233 -0.00280 -0.00512 -0.94495 D19 -0.92586 0.00000 0.00121 -0.00157 -0.00036 -0.92622 D20 -3.04468 0.00001 0.00109 -0.00125 -0.00017 -3.04484 D21 1.14765 0.00002 0.00105 -0.00100 0.00006 1.14771 D22 1.23855 0.00007 0.00106 -0.00102 0.00004 1.23860 D23 -0.88026 0.00008 0.00094 -0.00070 0.00024 -0.88002 D24 -2.97113 0.00009 0.00091 -0.00045 0.00046 -2.97066 D25 -2.98092 -0.00010 0.00131 -0.00272 -0.00142 -2.98234 D26 1.18344 -0.00009 0.00119 -0.00241 -0.00122 1.18222 D27 -0.90742 -0.00008 0.00116 -0.00215 -0.00100 -0.90842 D28 1.10228 -0.00006 -0.00126 -0.00324 -0.00450 1.09779 D29 -1.01880 -0.00008 -0.00125 -0.00304 -0.00429 -1.02308 D30 -3.10552 -0.00005 -0.00142 -0.00218 -0.00361 -3.10913 D31 0.51910 -0.00030 0.00356 -0.01878 -0.01522 0.50388 D32 -2.83692 -0.00030 0.00343 -0.01726 -0.01383 -2.85075 D33 2.64557 -0.00018 0.00423 -0.01877 -0.01454 2.63103 D34 -0.71045 -0.00018 0.00409 -0.01725 -0.01316 -0.72360 D35 -1.64029 0.00012 0.00379 -0.01636 -0.01257 -1.65286 D36 1.28688 0.00013 0.00365 -0.01485 -0.01119 1.27569 D37 1.46529 -0.00032 -0.00477 -0.00738 -0.01215 1.45315 D38 -0.60907 -0.00002 -0.00482 -0.00551 -0.01033 -0.61940 D39 -2.63510 -0.00018 -0.00494 -0.00745 -0.01240 -2.64750 D40 0.57010 0.00005 -0.00179 0.00748 0.00569 0.57579 D41 -1.51327 0.00006 -0.00191 0.00772 0.00580 -1.50746 D42 2.69183 0.00002 -0.00179 0.00713 0.00534 2.69717 D43 -2.78482 0.00007 -0.00193 0.00907 0.00714 -2.77767 D44 1.41500 0.00008 -0.00205 0.00931 0.00726 1.42226 D45 -0.66309 0.00004 -0.00192 0.00872 0.00680 -0.65630 D46 1.68713 -0.00002 -0.00130 0.01383 0.01253 1.69965 D47 1.90266 0.00000 0.00745 -0.01330 -0.00586 1.89680 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.040275 0.001800 NO RMS Displacement 0.008995 0.001200 NO Predicted change in Energy=-1.635722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.966043 -1.374282 -1.897000 2 6 0 0.931979 -1.800871 -0.895804 3 1 0 0.117982 -2.524586 -0.852733 4 1 0 1.871412 -2.320038 -0.709741 5 6 0 0.741958 -0.707696 0.148703 6 6 0 -0.570144 0.055403 -0.126780 7 1 0 -0.523161 0.475402 -1.135819 8 6 0 -1.797041 -0.769194 0.003226 9 1 0 -1.800792 -1.608460 0.684816 10 6 0 -3.084690 -0.311391 -0.570841 11 1 0 -2.933841 0.265543 -1.485252 12 1 0 -3.624690 0.336285 0.131207 13 1 0 -3.743508 -1.150832 -0.795435 14 6 0 0.803681 -1.259669 1.566360 15 1 0 0.108275 -2.087980 1.690233 16 1 0 0.569553 -0.483781 2.292550 17 1 0 1.808486 -1.631753 1.760999 18 8 0 1.855131 0.191593 0.134001 19 8 0 1.946785 0.855086 -1.119115 20 1 0 1.501707 1.686161 -0.902134 21 8 0 -0.752351 1.165791 0.781183 22 8 0 -0.031239 2.305069 0.304539 23 1 0 -0.752671 2.873495 0.017450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088822 0.000000 3 H 1.770000 1.090050 0.000000 4 H 1.767408 1.089352 1.771102 0.000000 5 C 2.163204 1.523855 2.166405 2.147613 0.000000 6 C 2.745460 2.508689 2.767105 3.455974 1.542667 7 H 2.493684 2.712280 3.080768 3.705403 2.156443 8 C 3.407584 3.052894 2.735212 4.046108 2.543907 9 H 3.791568 3.162818 2.623936 3.992019 2.750340 10 C 4.392821 4.296252 3.903179 5.349477 3.913826 11 H 4.250606 4.422904 4.183124 5.511543 4.138659 12 H 5.302310 5.136673 4.812516 6.162011 4.489746 13 H 4.841823 4.721526 4.098975 5.736002 4.605125 14 C 3.469058 2.524205 2.814643 2.728566 1.522575 15 H 3.756777 2.729195 2.580193 2.987035 2.164036 16 H 4.301457 3.468671 3.776455 3.752390 2.162393 17 H 3.762574 2.802760 3.238294 2.565590 2.142630 18 O 2.714298 2.425412 3.371789 2.649615 1.431116 19 O 2.556764 2.851983 3.851969 3.202294 2.345476 20 H 3.262362 3.533274 4.432553 4.027819 2.722504 21 O 4.071550 3.801360 4.128686 4.610639 2.478497 22 O 4.402155 4.384901 4.968613 5.102986 3.114302 23 H 4.966157 5.051908 5.536654 5.864078 3.882792 6 7 8 9 10 6 C 0.000000 7 H 1.093969 0.000000 8 C 1.483961 2.114051 0.000000 9 H 2.222975 3.047873 1.081178 0.000000 10 C 2.579665 2.738553 1.482287 2.215278 0.000000 11 H 2.734350 2.444896 2.139757 3.082999 1.091676 12 H 3.078263 3.353235 2.139804 2.723071 1.097248 13 H 3.460108 3.623691 2.138280 2.484897 1.090480 14 C 2.546278 3.474587 3.073713 2.771652 4.537211 15 H 2.890653 3.867326 2.866256 2.210280 4.296946 16 H 2.728147 3.723946 3.305032 3.077051 4.645666 17 H 3.473915 4.274136 4.102877 3.766377 5.578889 18 O 2.443054 2.710953 3.778701 4.112099 5.015140 19 O 2.821197 2.499014 4.232513 4.834000 5.193940 20 H 2.748292 2.370788 4.210722 4.927416 5.013482 21 O 1.445877 2.050381 2.332545 2.967319 3.074059 22 O 2.353179 2.379979 3.558082 4.311802 4.115303 23 H 2.827678 2.670871 3.789472 4.651005 3.990976 11 12 13 14 15 11 H 0.000000 12 H 1.759323 0.000000 13 H 1.771307 1.756217 0.000000 14 C 5.060403 4.921097 5.125120 0.000000 15 H 4.987710 4.716211 4.678999 1.088592 0.000000 16 H 5.206443 4.789111 5.346317 1.088196 1.774548 17 H 6.052069 6.004065 6.131173 1.089020 1.761780 18 O 5.055858 5.481732 5.831872 2.294202 3.266469 19 O 4.929718 5.733567 6.042178 3.604255 4.464772 20 H 4.693854 5.400917 5.964243 3.906228 4.786038 21 O 3.272014 3.059556 4.098718 2.986736 3.486270 22 O 3.973426 4.101103 5.189811 3.872550 4.608524 23 H 3.717126 3.833910 5.079478 4.680213 5.306191 16 17 18 19 20 16 H 0.000000 17 H 1.770690 0.000000 18 O 2.601572 2.444154 0.000000 19 O 3.915200 3.807696 1.420888 0.000000 20 H 3.972853 4.265553 1.852624 0.967399 0.000000 21 O 2.598605 3.917165 2.857773 3.315570 2.860964 22 O 3.477186 4.583060 2.838002 2.835810 2.046711 23 H 4.265637 5.467792 3.742568 3.557080 2.708804 21 22 23 21 O 0.000000 22 O 1.430086 0.000000 23 H 1.870706 0.962285 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 1 0 0.983065 -1.359765 -1.902444 2 6 0 0.956196 -1.786480 -0.901083 3 1 0 0.151992 -2.520977 -0.856594 4 1 0 1.902749 -2.293016 -0.716293 5 6 0 0.753177 -0.695635 0.143414 6 6 0 -0.569399 0.049814 -0.130301 7 1 0 -0.529538 0.470111 -1.139523 8 6 0 -1.784992 -0.791038 0.001772 9 1 0 -1.776524 -1.630082 0.683593 10 6 0 -3.079492 -0.350618 -0.570481 11 1 0 -2.937724 0.228013 -1.485274 12 1 0 -3.627030 0.290000 0.132203 13 1 0 -3.727390 -1.198837 -0.793859 14 6 0 0.824384 -1.246325 1.561126 15 1 0 0.140276 -2.083803 1.686267 16 1 0 0.581016 -0.473419 2.287458 17 1 0 1.834354 -1.604917 1.754353 18 8 0 1.854232 0.218419 0.126796 19 8 0 1.935146 0.882713 -1.126634 20 1 0 1.479348 1.707839 -0.909208 21 8 0 -0.765040 1.157936 0.777636 22 8 0 -0.059906 2.306593 0.299601 23 1 0 -0.789287 2.865262 0.013445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597851 1.1151469 0.8647509 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 617.6276632090 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 = 617.6122497783 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.43D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001090 0.000084 0.001989 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.156139830 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014403 -0.000029636 0.000070820 2 6 0.000091093 0.000012615 0.000044588 3 1 0.000072474 0.000050183 0.000008481 4 1 -0.000034259 -0.000001102 -0.000023464 5 6 -0.000175864 -0.000120822 -0.000064765 6 6 -0.000039799 -0.000099531 0.000172538 7 1 0.000027623 -0.000076649 0.000017577 8 6 0.000005830 0.000126515 0.000209602 9 1 0.000051770 -0.000122880 -0.000299107 10 6 -0.000097321 0.000008406 0.000151467 11 1 0.000013776 -0.000036507 0.000001489 12 1 0.000102021 0.000036209 -0.000087547 13 1 0.000047217 0.000052974 0.000038856 14 6 0.000029611 0.000016305 -0.000006055 15 1 0.000017400 0.000051684 0.000003621 16 1 0.000006238 -0.000058786 -0.000063663 17 1 -0.000053052 0.000001125 -0.000020006 18 8 0.000038906 -0.000164083 0.000210959 19 8 0.000122321 0.000318146 -0.000268045 20 1 -0.000051003 -0.000304928 0.000107060 21 8 -0.000115653 -0.000007273 -0.000137426 22 8 -0.000106208 0.000334205 -0.000191222 23 1 0.000061281 0.000013831 0.000124243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334205 RMS 0.000117052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438062 RMS 0.000105407 Search for a local minimum. Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.37D-05 DEPred=-1.64D-05 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.7838D-01 1.4467D-01 Trust test= 8.36D-01 RLast= 4.82D-02 DXMaxT set to 1.45D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00254 0.00326 0.00333 0.00385 0.00486 Eigenvalues --- 0.00874 0.00940 0.01397 0.02148 0.03524 Eigenvalues --- 0.04490 0.04602 0.05527 0.05546 0.05701 Eigenvalues --- 0.05749 0.05901 0.06201 0.07144 0.07270 Eigenvalues --- 0.07894 0.09218 0.15464 0.15718 0.15906 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16072 0.16322 0.16779 Eigenvalues --- 0.17333 0.19033 0.21466 0.22034 0.27194 Eigenvalues --- 0.28490 0.29149 0.29908 0.32119 0.33273 Eigenvalues --- 0.33396 0.33940 0.34000 0.34115 0.34187 Eigenvalues --- 0.34224 0.34267 0.34311 0.34394 0.34453 Eigenvalues --- 0.35063 0.35535 0.36608 0.38220 0.40113 Eigenvalues --- 0.46667 0.52293 0.54117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.26674174D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94127 0.17923 -0.05920 -0.06129 Iteration 1 RMS(Cart)= 0.01831302 RMS(Int)= 0.00018655 Iteration 2 RMS(Cart)= 0.00027250 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 -0.00008 0.00013 0.00025 0.00038 2.05795 R2 2.05990 -0.00009 0.00011 0.00032 0.00043 2.06033 R3 2.05858 -0.00003 0.00012 0.00032 0.00043 2.05901 R4 2.87967 -0.00008 0.00025 -0.00112 -0.00087 2.87880 R5 2.91522 0.00015 0.00030 -0.00039 -0.00009 2.91512 R6 2.87725 -0.00009 0.00017 -0.00106 -0.00089 2.87636 R7 2.70442 -0.00001 0.00002 0.00036 0.00038 2.70479 R8 2.06730 -0.00004 0.00021 0.00059 0.00081 2.06811 R9 2.80428 -0.00013 0.00010 -0.00065 -0.00055 2.80373 R10 2.73231 0.00016 -0.00002 0.00004 0.00003 2.73234 R11 2.04313 -0.00009 0.00013 0.00003 0.00016 2.04329 R12 2.80112 -0.00008 0.00019 -0.00019 0.00000 2.80112 R13 2.06297 -0.00002 0.00013 0.00075 0.00088 2.06385 R14 2.07350 -0.00008 0.00014 0.00018 0.00032 2.07382 R15 2.06071 -0.00008 0.00012 0.00003 0.00015 2.06086 R16 2.05714 -0.00005 0.00012 0.00037 0.00049 2.05764 R17 2.05639 -0.00009 0.00012 0.00031 0.00043 2.05682 R18 2.05795 -0.00005 0.00013 0.00034 0.00046 2.05841 R19 2.68509 0.00015 -0.00023 0.00168 0.00144 2.68653 R20 1.82812 -0.00021 0.00019 0.00097 0.00116 1.82928 R21 2.70247 0.00027 -0.00025 -0.00047 -0.00073 2.70174 R22 1.81846 -0.00007 0.00024 0.00103 0.00127 1.81973 A1 1.89633 0.00000 -0.00004 0.00036 0.00032 1.89665 A2 1.89315 -0.00001 -0.00006 0.00017 0.00011 1.89325 A3 1.93170 -0.00001 0.00005 -0.00037 -0.00032 1.93138 A4 1.89739 -0.00002 -0.00003 0.00022 0.00019 1.89758 A5 1.93487 -0.00001 0.00008 0.00018 0.00026 1.93513 A6 1.90959 0.00004 0.00000 -0.00054 -0.00055 1.90904 A7 1.91614 0.00007 -0.00002 0.00080 0.00079 1.91692 A8 1.95313 -0.00002 0.00004 0.00007 0.00011 1.95324 A9 1.92490 -0.00004 -0.00005 0.00082 0.00078 1.92568 A10 1.96068 -0.00004 -0.00009 -0.00093 -0.00102 1.95965 A11 1.92720 0.00004 0.00009 -0.00091 -0.00082 1.92639 A12 1.77812 -0.00002 0.00002 0.00008 0.00010 1.77821 A13 1.89452 0.00003 0.00008 -0.00015 -0.00007 1.89445 A14 1.99620 -0.00013 -0.00026 0.00010 -0.00016 1.99604 A15 1.95512 0.00030 0.00022 -0.00327 -0.00306 1.95206 A16 1.90673 0.00003 -0.00014 0.00027 0.00013 1.90686 A17 1.86480 -0.00011 0.00026 0.00062 0.00088 1.86568 A18 1.84163 -0.00012 -0.00013 0.00256 0.00243 1.84406 A19 2.08224 0.00010 -0.00003 0.00242 0.00239 2.08463 A20 2.10908 -0.00015 -0.00001 -0.00250 -0.00252 2.10656 A21 2.07246 0.00005 0.00004 0.00104 0.00108 2.07353 A22 1.94721 -0.00003 0.00003 -0.00041 -0.00038 1.94682 A23 1.94124 -0.00001 0.00006 0.00022 0.00028 1.94152 A24 1.94641 0.00000 0.00003 -0.00026 -0.00023 1.94618 A25 1.86710 -0.00001 -0.00007 -0.00064 -0.00071 1.86639 A26 1.89419 0.00001 -0.00003 -0.00008 -0.00011 1.89408 A27 1.86381 0.00004 -0.00003 0.00122 0.00119 1.86499 A28 1.93467 0.00000 -0.00007 -0.00016 -0.00023 1.93445 A29 1.93280 -0.00001 0.00004 -0.00071 -0.00067 1.93213 A30 1.90464 0.00000 0.00009 0.00033 0.00041 1.90506 A31 1.90620 -0.00001 -0.00004 0.00005 0.00001 1.90620 A32 1.88504 0.00000 0.00003 0.00057 0.00060 1.88564 A33 1.89954 0.00002 -0.00005 -0.00004 -0.00009 1.89945 A34 1.93121 0.00004 -0.00029 -0.00090 -0.00119 1.93002 A35 1.74535 -0.00038 -0.00049 -0.00270 -0.00319 1.74216 A36 1.91661 0.00044 -0.00004 -0.00004 -0.00009 1.91652 A37 1.76398 0.00002 -0.00031 0.00030 -0.00001 1.76397 D1 1.03302 0.00002 -0.00010 -0.00064 -0.00074 1.03228 D2 -3.06061 0.00000 -0.00020 -0.00120 -0.00139 -3.06200 D3 -1.09440 -0.00005 -0.00018 -0.00057 -0.00075 -1.09515 D4 -1.07254 0.00003 -0.00014 -0.00096 -0.00110 -1.07364 D5 1.11702 0.00001 -0.00023 -0.00152 -0.00175 1.11526 D6 3.08322 -0.00005 -0.00021 -0.00089 -0.00111 3.08212 D7 3.11823 0.00003 -0.00015 -0.00100 -0.00115 3.11708 D8 -0.97541 0.00001 -0.00024 -0.00156 -0.00180 -0.97721 D9 0.99080 -0.00005 -0.00022 -0.00094 -0.00116 0.98964 D10 -1.01611 0.00005 0.00109 0.00400 0.00509 -1.01102 D11 1.11772 0.00003 0.00079 0.00431 0.00510 1.12281 D12 -3.07100 -0.00001 0.00059 0.00528 0.00586 -3.06514 D13 3.08186 0.00006 0.00111 0.00398 0.00509 3.08695 D14 -1.06751 0.00003 0.00081 0.00429 0.00510 -1.06241 D15 1.02696 0.00000 0.00061 0.00526 0.00586 1.03282 D16 1.10994 0.00008 0.00108 0.00497 0.00605 1.11599 D17 -3.03942 0.00005 0.00079 0.00528 0.00606 -3.03336 D18 -0.94495 0.00002 0.00058 0.00624 0.00683 -0.93813 D19 -0.92622 -0.00005 -0.00054 -0.00313 -0.00367 -0.92989 D20 -3.04484 -0.00003 -0.00047 -0.00261 -0.00307 -3.04792 D21 1.14771 -0.00004 -0.00049 -0.00232 -0.00281 1.14490 D22 1.23860 0.00000 -0.00060 -0.00273 -0.00332 1.23528 D23 -0.88002 0.00001 -0.00052 -0.00220 -0.00272 -0.88275 D24 -2.97066 0.00000 -0.00054 -0.00192 -0.00246 -2.97312 D25 -2.98234 0.00002 -0.00052 -0.00417 -0.00469 -2.98703 D26 1.18222 0.00003 -0.00044 -0.00365 -0.00409 1.17813 D27 -0.90842 0.00002 -0.00046 -0.00336 -0.00383 -0.91224 D28 1.09779 0.00007 0.00063 -0.00476 -0.00413 1.09365 D29 -1.02308 -0.00002 0.00062 -0.00572 -0.00510 -1.02818 D30 -3.10913 0.00001 0.00067 -0.00427 -0.00360 -3.11273 D31 0.50388 -0.00004 -0.00071 -0.04029 -0.04101 0.46287 D32 -2.85075 -0.00002 -0.00071 -0.03499 -0.03570 -2.88646 D33 2.63103 -0.00007 -0.00089 -0.04022 -0.04111 2.58992 D34 -0.72360 -0.00005 -0.00089 -0.03492 -0.03580 -0.75941 D35 -1.65286 -0.00025 -0.00072 -0.03807 -0.03879 -1.69165 D36 1.27569 -0.00022 -0.00072 -0.03277 -0.03349 1.24220 D37 1.45315 0.00023 0.00356 0.00321 0.00677 1.45992 D38 -0.61940 0.00009 0.00318 0.00486 0.00804 -0.61136 D39 -2.64750 0.00016 0.00328 0.00306 0.00633 -2.64116 D40 0.57579 0.00002 0.00038 0.01464 0.01502 0.59081 D41 -1.50746 0.00007 0.00041 0.01557 0.01599 -1.49148 D42 2.69717 0.00002 0.00039 0.01406 0.01445 2.71162 D43 -2.77767 0.00005 0.00038 0.02008 0.02046 -2.75722 D44 1.42226 0.00010 0.00041 0.02101 0.02142 1.44368 D45 -0.65630 0.00005 0.00039 0.01950 0.01988 -0.63642 D46 1.69965 -0.00025 0.00169 0.00275 0.00444 1.70409 D47 1.89680 0.00021 -0.00329 0.04173 0.03844 1.93524 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.071455 0.001800 NO RMS Displacement 0.018302 0.001200 NO Predicted change in Energy=-2.102393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.984593 -1.377307 -1.895033 2 6 0 0.944932 -1.802911 -0.893405 3 1 0 0.133744 -2.530385 -0.855172 4 1 0 1.885580 -2.317422 -0.699366 5 6 0 0.742818 -0.709272 0.147666 6 6 0 -0.569546 0.049407 -0.138298 7 1 0 -0.518468 0.464220 -1.149743 8 6 0 -1.794887 -0.777218 -0.009793 9 1 0 -1.790084 -1.636127 0.647004 10 6 0 -3.088935 -0.301831 -0.554425 11 1 0 -2.949597 0.284599 -1.465171 12 1 0 -3.609998 0.343119 0.164501 13 1 0 -3.758765 -1.133222 -0.776779 14 6 0 0.794360 -1.258820 1.566167 15 1 0 0.097618 -2.086911 1.686248 16 1 0 0.554615 -0.481209 2.289017 17 1 0 1.797990 -1.630276 1.769248 18 8 0 1.852529 0.194698 0.141270 19 8 0 1.953869 0.852727 -1.114844 20 1 0 1.505802 1.684062 -0.902316 21 8 0 -0.754286 1.163906 0.764123 22 8 0 -0.039505 2.303332 0.279516 23 1 0 -0.765510 2.882138 0.024199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089023 0.000000 3 H 1.770550 1.090279 0.000000 4 H 1.767827 1.089583 1.771598 0.000000 5 C 2.162718 1.523393 2.166359 2.146978 0.000000 6 C 2.745357 2.508967 2.768367 3.456056 1.542618 7 H 2.491159 2.710560 3.078931 3.704027 2.156663 8 C 3.411707 3.056047 2.740050 4.048898 2.543492 9 H 3.771972 3.143404 2.599489 3.973333 2.742989 10 C 4.421258 4.317434 3.929703 5.369303 3.916793 11 H 4.292385 4.455556 4.219387 5.543998 4.150055 12 H 5.320885 5.145095 4.828288 6.166532 4.478260 13 H 4.879500 4.752563 4.136404 5.767751 4.615039 14 C 3.468449 2.523530 2.813570 2.728377 1.522105 15 H 3.757105 2.730056 2.580076 2.990167 2.163655 16 H 4.300482 3.468004 3.776530 3.751477 2.161669 17 H 3.761989 2.801291 3.235351 2.563961 2.142700 18 O 2.714967 2.425846 3.372418 2.649247 1.431315 19 O 2.553673 2.849456 3.850420 3.197988 2.345297 20 H 3.260234 3.531803 4.432418 4.024586 2.722619 21 O 4.068486 3.799572 4.130194 4.607639 2.475911 22 O 4.395969 4.382475 4.968134 5.100542 3.115316 23 H 4.988907 5.071223 5.556740 5.881093 3.897246 6 7 8 9 10 6 C 0.000000 7 H 1.094395 0.000000 8 C 1.483672 2.114214 0.000000 9 H 2.224283 3.042493 1.081263 0.000000 10 C 2.577567 2.747461 1.482288 2.216031 0.000000 11 H 2.735059 2.458078 2.139845 3.081387 1.092142 12 H 3.069576 3.361467 2.140132 2.731723 1.097416 13 H 3.460836 3.631866 2.138183 2.481084 1.090561 14 C 2.544975 3.473982 3.069167 2.768857 4.526888 15 H 2.887547 3.864023 2.858920 2.201511 4.285002 16 H 2.727114 3.724300 3.300349 3.086690 4.625234 17 H 3.473513 4.274740 4.098958 3.759487 5.571917 18 O 2.442481 2.713113 3.777708 4.108079 5.014838 19 O 2.822515 2.502920 4.234504 4.828632 5.203552 20 H 2.750071 2.376322 4.212961 4.928175 5.017610 21 O 1.445891 2.051354 2.334472 2.987772 3.055739 22 O 2.352804 2.377923 3.557366 4.326535 4.096505 23 H 2.844147 2.699166 3.801534 4.674651 3.983813 11 12 13 14 15 11 H 0.000000 12 H 1.759371 0.000000 13 H 1.771681 1.757191 0.000000 14 C 5.058494 4.891752 5.122120 0.000000 15 H 4.984077 4.686915 4.674154 1.088854 0.000000 16 H 5.192291 4.747324 5.331929 1.088424 1.774952 17 H 6.055394 5.976272 6.132442 1.089264 1.762575 18 O 5.064499 5.464592 5.838905 2.294072 3.266865 19 O 4.948685 5.731757 6.057431 3.604291 4.464667 20 H 4.703816 5.395149 5.972313 3.906419 4.785800 21 O 3.249973 3.031226 4.083880 2.985160 3.484805 22 O 3.948145 4.074810 5.172867 3.878108 4.612150 23 H 3.706166 3.815418 5.071909 4.685978 5.310259 16 17 18 19 20 16 H 0.000000 17 H 1.771016 0.000000 18 O 2.598893 2.446184 0.000000 19 O 3.914533 3.808882 1.421652 0.000000 20 H 3.972122 4.267020 1.851349 0.968013 0.000000 21 O 2.597100 3.915589 2.850051 3.310808 2.855797 22 O 3.484930 4.590094 2.836413 2.832320 2.041616 23 H 4.264298 5.475273 3.753687 3.579239 2.729959 21 22 23 21 O 0.000000 22 O 1.429701 0.000000 23 H 1.870811 0.962957 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 1 0 1.014120 -1.341316 -1.905580 2 6 0 0.982123 -1.774915 -0.907112 3 1 0 0.185159 -2.518225 -0.874777 4 1 0 1.932448 -2.272514 -0.716145 5 6 0 0.758246 -0.693032 0.141761 6 6 0 -0.568403 0.042154 -0.139619 7 1 0 -0.524777 0.465257 -1.147975 8 6 0 -1.777573 -0.808968 -0.018040 9 1 0 -1.756516 -1.672399 0.632478 10 6 0 -3.080269 -0.354769 -0.560134 11 1 0 -2.951783 0.240889 -1.466477 12 1 0 -3.614151 0.274698 0.163097 13 1 0 -3.733734 -1.197331 -0.789034 14 6 0 0.819592 -1.251827 1.556252 15 1 0 0.138954 -2.094114 1.669783 16 1 0 0.564401 -0.484308 2.284580 17 1 0 1.830111 -1.605247 1.757350 18 8 0 1.850238 0.232286 0.142767 19 8 0 1.939548 0.901314 -1.108441 20 1 0 1.475334 1.722239 -0.890181 21 8 0 -0.775231 1.146242 0.770771 22 8 0 -0.082376 2.302809 0.295008 23 1 0 -0.819308 2.869295 0.043390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5650385 1.1158193 0.8635394 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 617.7628902478 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 = 617.7474872787 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.43D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002497 0.001748 -0.003193 Ang= -0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.156157187 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024533 -0.000147336 0.000188012 2 6 0.000222537 -0.000130695 -0.000141998 3 1 0.000215464 0.000160748 -0.000013983 4 1 -0.000183184 0.000005810 -0.000094371 5 6 -0.000123398 0.000089296 -0.000084853 6 6 0.000404122 -0.000026193 0.000192181 7 1 -0.000034079 0.000103344 0.000261279 8 6 -0.000228503 0.000253124 0.000304081 9 1 0.000037821 0.000045671 -0.000396641 10 6 -0.000258986 -0.000060535 -0.000011634 11 1 0.000006104 -0.000107192 0.000193514 12 1 0.000171387 -0.000066075 -0.000196312 13 1 0.000097927 0.000177964 0.000059951 14 6 0.000112635 -0.000082260 0.000344481 15 1 0.000214019 0.000177839 0.000059383 16 1 0.000025026 -0.000204173 -0.000114368 17 1 -0.000213275 0.000025980 -0.000040879 18 8 0.000002665 -0.000535225 -0.000230411 19 8 -0.000282572 0.000955621 0.000506355 20 1 0.000272641 -0.000741949 -0.000528033 21 8 -0.000536972 -0.000258388 -0.000159734 22 8 -0.000583872 0.000996254 -0.000203193 23 1 0.000687026 -0.000631629 0.000107173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996254 RMS 0.000309982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924877 RMS 0.000208808 Search for a local minimum. Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -1.74D-05 DEPred=-2.10D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4331D-01 3.3800D-01 Trust test= 8.26D-01 RLast= 1.13D-01 DXMaxT set to 2.43D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00097 0.00326 0.00329 0.00393 0.00738 Eigenvalues --- 0.00874 0.00956 0.01439 0.02038 0.03609 Eigenvalues --- 0.04538 0.04678 0.05534 0.05546 0.05706 Eigenvalues --- 0.05749 0.06066 0.06207 0.07151 0.07265 Eigenvalues --- 0.07873 0.09363 0.15474 0.15725 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16022 0.16044 0.16206 0.16592 0.17125 Eigenvalues --- 0.17453 0.20626 0.21600 0.22132 0.27132 Eigenvalues --- 0.28784 0.29188 0.30353 0.32144 0.33313 Eigenvalues --- 0.33424 0.33955 0.34001 0.34120 0.34187 Eigenvalues --- 0.34225 0.34268 0.34314 0.34396 0.34522 Eigenvalues --- 0.35103 0.35661 0.37681 0.38649 0.40135 Eigenvalues --- 0.46712 0.52270 0.65153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.28297974D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89963 0.50448 -0.11924 -0.09517 -0.18970 Iteration 1 RMS(Cart)= 0.02325939 RMS(Int)= 0.00031977 Iteration 2 RMS(Cart)= 0.00049496 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 -0.00023 0.00049 -0.00035 0.00014 2.05809 R2 2.06033 -0.00027 0.00044 -0.00037 0.00007 2.06040 R3 2.05901 -0.00018 0.00046 -0.00017 0.00028 2.05929 R4 2.87880 0.00015 0.00078 -0.00076 0.00002 2.87882 R5 2.91512 0.00038 0.00082 0.00045 0.00127 2.91640 R6 2.87636 0.00026 0.00060 -0.00055 0.00005 2.87641 R7 2.70479 -0.00021 0.00027 -0.00019 0.00008 2.70487 R8 2.06811 -0.00020 0.00071 0.00017 0.00088 2.06899 R9 2.80373 0.00001 0.00063 -0.00071 -0.00009 2.80365 R10 2.73234 -0.00002 -0.00009 -0.00073 -0.00082 2.73152 R11 2.04329 -0.00028 0.00043 -0.00062 -0.00018 2.04311 R12 2.80112 -0.00005 0.00070 -0.00045 0.00025 2.80137 R13 2.06385 -0.00022 0.00055 0.00016 0.00071 2.06456 R14 2.07382 -0.00025 0.00054 -0.00047 0.00007 2.07389 R15 2.06086 -0.00021 0.00044 -0.00053 -0.00009 2.06078 R16 2.05764 -0.00027 0.00045 -0.00030 0.00015 2.05778 R17 2.05682 -0.00023 0.00049 -0.00027 0.00022 2.05704 R18 2.05841 -0.00021 0.00048 -0.00022 0.00026 2.05867 R19 2.68653 0.00012 -0.00013 0.00080 0.00067 2.68720 R20 1.82928 -0.00088 0.00082 -0.00042 0.00040 1.82968 R21 2.70174 0.00037 -0.00079 -0.00097 -0.00176 2.69998 R22 1.81973 -0.00092 0.00094 -0.00048 0.00047 1.82019 A1 1.89665 -0.00004 -0.00011 0.00004 -0.00008 1.89657 A2 1.89325 -0.00007 -0.00019 0.00006 -0.00013 1.89312 A3 1.93138 0.00006 0.00016 0.00002 0.00018 1.93155 A4 1.89758 -0.00007 -0.00008 -0.00020 -0.00028 1.89730 A5 1.93513 -0.00002 0.00032 -0.00001 0.00031 1.93544 A6 1.90904 0.00013 -0.00011 0.00009 -0.00002 1.90902 A7 1.91692 0.00008 0.00015 0.00114 0.00129 1.91822 A8 1.95324 -0.00006 0.00027 -0.00019 0.00007 1.95331 A9 1.92568 -0.00011 0.00018 0.00003 0.00021 1.92589 A10 1.95965 0.00006 -0.00011 -0.00006 -0.00016 1.95949 A11 1.92639 0.00000 -0.00072 -0.00075 -0.00147 1.92492 A12 1.77821 0.00002 0.00021 -0.00032 -0.00011 1.77811 A13 1.89445 -0.00010 -0.00038 -0.00035 -0.00073 1.89372 A14 1.99604 0.00013 0.00015 0.00117 0.00132 1.99736 A15 1.95206 0.00063 -0.00107 -0.00004 -0.00113 1.95093 A16 1.90686 0.00000 -0.00021 -0.00105 -0.00126 1.90560 A17 1.86568 -0.00019 0.00055 -0.00172 -0.00118 1.86450 A18 1.84406 -0.00050 0.00105 0.00179 0.00284 1.84690 A19 2.08463 0.00005 0.00030 0.00279 0.00308 2.08770 A20 2.10656 -0.00003 -0.00037 -0.00240 -0.00278 2.10377 A21 2.07353 -0.00001 0.00010 0.00134 0.00143 2.07496 A22 1.94682 -0.00007 0.00009 -0.00082 -0.00072 1.94610 A23 1.94152 -0.00002 0.00028 0.00002 0.00030 1.94182 A24 1.94618 0.00007 0.00010 0.00027 0.00037 1.94655 A25 1.86639 -0.00002 -0.00028 -0.00098 -0.00126 1.86514 A26 1.89408 0.00002 -0.00017 0.00011 -0.00006 1.89402 A27 1.86499 0.00002 -0.00005 0.00143 0.00137 1.86637 A28 1.93445 0.00012 -0.00002 0.00034 0.00032 1.93477 A29 1.93213 0.00006 0.00004 -0.00032 -0.00028 1.93184 A30 1.90506 -0.00002 0.00030 0.00016 0.00046 1.90552 A31 1.90620 -0.00008 -0.00013 -0.00026 -0.00040 1.90581 A32 1.88564 -0.00008 0.00007 0.00010 0.00017 1.88581 A33 1.89945 -0.00001 -0.00026 -0.00001 -0.00027 1.89918 A34 1.93002 0.00011 -0.00052 0.00055 0.00003 1.93005 A35 1.74216 0.00054 -0.00009 0.00043 0.00035 1.74251 A36 1.91652 0.00021 -0.00017 -0.00036 -0.00053 1.91599 A37 1.76397 -0.00004 0.00033 0.00039 0.00072 1.76470 D1 1.03228 -0.00006 -0.00055 -0.00233 -0.00287 1.02941 D2 -3.06200 0.00003 -0.00038 -0.00168 -0.00206 -3.06406 D3 -1.09515 -0.00004 0.00014 -0.00217 -0.00203 -1.09718 D4 -1.07364 -0.00004 -0.00072 -0.00238 -0.00310 -1.07674 D5 1.11526 0.00006 -0.00055 -0.00174 -0.00229 1.11297 D6 3.08212 -0.00002 -0.00004 -0.00222 -0.00226 3.07986 D7 3.11708 -0.00002 -0.00075 -0.00219 -0.00294 3.11414 D8 -0.97721 0.00007 -0.00058 -0.00155 -0.00213 -0.97934 D9 0.98964 0.00000 -0.00006 -0.00203 -0.00209 0.98755 D10 -1.01102 -0.00001 0.00014 -0.00281 -0.00267 -1.01368 D11 1.12281 0.00000 -0.00031 -0.00363 -0.00394 1.11887 D12 -3.06514 -0.00009 0.00035 -0.00046 -0.00011 -3.06525 D13 3.08695 -0.00004 -0.00024 -0.00338 -0.00362 3.08333 D14 -1.06241 -0.00003 -0.00070 -0.00420 -0.00490 -1.06730 D15 1.03282 -0.00012 -0.00003 -0.00103 -0.00106 1.03177 D16 1.11599 -0.00009 -0.00001 -0.00251 -0.00251 1.11348 D17 -3.03336 -0.00008 -0.00046 -0.00333 -0.00379 -3.03715 D18 -0.93813 -0.00017 0.00020 -0.00015 0.00005 -0.93808 D19 -0.92989 -0.00007 -0.00123 -0.00374 -0.00497 -0.93486 D20 -3.04792 -0.00008 -0.00107 -0.00342 -0.00449 -3.05241 D21 1.14490 -0.00010 -0.00096 -0.00332 -0.00428 1.14062 D22 1.23528 0.00004 -0.00090 -0.00242 -0.00333 1.23195 D23 -0.88275 0.00003 -0.00075 -0.00210 -0.00285 -0.88560 D24 -2.97312 0.00001 -0.00064 -0.00200 -0.00264 -2.97576 D25 -2.98703 0.00008 -0.00167 -0.00351 -0.00519 -2.99222 D26 1.17813 0.00006 -0.00152 -0.00319 -0.00471 1.17342 D27 -0.91224 0.00005 -0.00141 -0.00308 -0.00449 -0.91674 D28 1.09365 -0.00003 0.00015 0.00003 0.00018 1.09383 D29 -1.02818 -0.00006 0.00032 -0.00093 -0.00061 -1.02879 D30 -3.11273 -0.00013 0.00065 -0.00035 0.00030 -3.11242 D31 0.46287 0.00008 -0.00632 -0.04601 -0.05233 0.41055 D32 -2.88646 0.00014 -0.00614 -0.03622 -0.04235 -2.92881 D33 2.58992 0.00004 -0.00687 -0.04643 -0.05331 2.53662 D34 -0.75941 0.00010 -0.00669 -0.03665 -0.04333 -0.80274 D35 -1.69165 -0.00044 -0.00579 -0.04800 -0.05381 -1.74546 D36 1.24220 -0.00038 -0.00561 -0.03822 -0.04383 1.19837 D37 1.45992 0.00002 0.00000 0.00654 0.00654 1.46646 D38 -0.61136 -0.00010 0.00074 0.00805 0.00879 -0.60257 D39 -2.64116 0.00023 0.00023 0.00920 0.00943 -2.63174 D40 0.59081 -0.00003 0.00296 0.01437 0.01733 0.60814 D41 -1.49148 0.00005 0.00307 0.01613 0.01920 -1.47228 D42 2.71162 -0.00001 0.00288 0.01413 0.01701 2.72862 D43 -2.75722 0.00003 0.00317 0.02426 0.02743 -2.72979 D44 1.44368 0.00011 0.00327 0.02603 0.02930 1.47297 D45 -0.63642 0.00006 0.00308 0.02402 0.02711 -0.60931 D46 1.70409 -0.00037 0.00581 -0.00378 0.00203 1.70612 D47 1.93524 -0.00027 -0.01513 -0.01476 -0.02988 1.90535 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.113518 0.001800 NO RMS Displacement 0.023222 0.001200 NO Predicted change in Energy=-2.199776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.999359 -1.382066 -1.891364 2 6 0 0.957418 -1.805715 -0.888920 3 1 0 0.150329 -2.537909 -0.853014 4 1 0 1.900154 -2.314636 -0.689518 5 6 0 0.744486 -0.711105 0.148987 6 6 0 -0.568895 0.043916 -0.145494 7 1 0 -0.511238 0.460067 -1.156541 8 6 0 -1.793294 -0.785785 -0.028924 9 1 0 -1.779996 -1.674304 0.586933 10 6 0 -3.093235 -0.285609 -0.536422 11 1 0 -2.965398 0.320260 -1.436521 12 1 0 -3.592727 0.349276 0.206431 13 1 0 -3.775834 -1.104933 -0.764440 14 6 0 0.789657 -1.257879 1.568804 15 1 0 0.092022 -2.085467 1.687873 16 1 0 0.546687 -0.478552 2.288897 17 1 0 1.792385 -1.628982 1.777653 18 8 0 1.850370 0.197633 0.147917 19 8 0 1.956553 0.854389 -1.108864 20 1 0 1.505296 1.685183 -0.900030 21 8 0 -0.760622 1.158001 0.755283 22 8 0 -0.053057 2.300099 0.269128 23 1 0 -0.781555 2.863413 -0.013240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089097 0.000000 3 H 1.770592 1.090316 0.000000 4 H 1.767923 1.089731 1.771573 0.000000 5 C 2.162911 1.523404 2.166619 2.147084 0.000000 6 C 2.746072 2.510667 2.771946 3.457591 1.543291 7 H 2.493056 2.713363 3.085070 3.705658 2.157056 8 C 3.409274 3.057166 2.743489 4.051584 2.545105 9 H 3.735260 3.112691 2.558400 3.947512 2.737253 10 C 4.448305 4.340825 3.961539 5.392061 3.921599 11 H 4.338675 4.495344 4.268180 5.583394 4.164228 12 H 5.337185 5.152436 4.844453 6.170162 4.465325 13 H 4.914186 4.786466 4.180433 5.803950 4.628471 14 C 3.468741 2.523624 2.812903 2.729461 1.522131 15 H 3.758853 2.732587 2.581513 2.995638 2.163966 16 H 4.300678 3.468224 3.777520 3.751537 2.161578 17 H 3.761854 2.799825 3.231549 2.562942 2.143162 18 O 2.716309 2.426066 3.372712 2.648636 1.431357 19 O 2.555437 2.850052 3.851700 3.197148 2.345649 20 H 3.262933 3.533646 4.435386 4.024770 2.724237 21 O 4.068687 3.799825 4.132335 4.607210 2.475177 22 O 4.397005 4.384044 4.970602 5.101943 3.117349 23 H 4.972233 5.058814 5.545079 5.870358 3.890026 6 7 8 9 10 6 C 0.000000 7 H 1.094862 0.000000 8 C 1.483626 2.113607 0.000000 9 H 2.226094 3.033972 1.081167 0.000000 10 C 2.575598 2.758132 1.482423 2.216979 0.000000 11 H 2.736119 2.474033 2.139741 3.078608 1.092519 12 H 3.059519 3.371281 2.140494 2.743292 1.097453 13 H 3.462283 3.641504 2.138528 2.476643 1.090515 14 C 2.545418 3.474360 3.073638 2.782193 4.522626 15 H 2.886575 3.864499 2.861989 2.210333 4.281686 16 H 2.728324 3.724413 3.307900 3.120891 4.611799 17 H 3.474583 4.275547 4.102657 3.765869 5.570357 18 O 2.441835 2.710659 3.778184 4.108094 5.014088 19 O 2.821850 2.499551 4.232942 4.819939 5.208421 20 H 2.750518 2.373418 4.212506 4.928524 5.016246 21 O 1.445456 2.050457 2.336599 3.014865 3.032095 22 O 2.351247 2.372378 3.555270 4.345019 4.071546 23 H 2.830597 2.675122 3.786887 4.684865 3.941311 11 12 13 14 15 11 H 0.000000 12 H 1.758884 0.000000 13 H 1.771912 1.758080 0.000000 14 C 5.061912 4.862540 5.129438 0.000000 15 H 4.989707 4.658327 4.683544 1.088932 0.000000 16 H 5.181852 4.707092 5.329109 1.088540 1.774860 17 H 6.063577 5.948249 6.143446 1.089402 1.762860 18 O 5.071204 5.445523 5.846643 2.294024 3.267384 19 O 4.961680 5.725351 6.067770 3.604613 4.465531 20 H 4.705098 5.385048 5.974401 3.907544 4.786688 21 O 3.219760 2.996013 4.064718 2.983565 3.480920 22 O 3.912893 4.042140 5.149910 3.880533 4.611624 23 H 3.641776 3.777807 5.027701 4.685789 5.305500 16 17 18 19 20 16 H 0.000000 17 H 1.771051 0.000000 18 O 2.596268 2.448658 0.000000 19 O 3.912702 3.811308 1.422007 0.000000 20 H 3.971138 4.270374 1.852046 0.968226 0.000000 21 O 2.596023 3.915400 2.847539 3.309118 2.855235 22 O 3.487128 4.595540 2.838678 2.833280 2.042919 23 H 4.269987 5.478510 3.749584 3.568446 2.721086 21 22 23 21 O 0.000000 22 O 1.428770 0.000000 23 H 1.870694 0.963204 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 1 0 1.045864 -1.323357 -1.908198 2 6 0 1.014997 -1.761293 -0.911508 3 1 0 0.229933 -2.517503 -0.886794 4 1 0 1.972115 -2.244637 -0.717040 5 6 0 0.768116 -0.687310 0.140334 6 6 0 -0.566641 0.032275 -0.146664 7 1 0 -0.519829 0.463297 -1.152025 8 6 0 -1.766060 -0.834830 -0.043373 9 1 0 -1.727336 -1.730638 0.560739 10 6 0 -3.079500 -0.366739 -0.546704 11 1 0 -2.968336 0.254514 -1.438492 12 1 0 -3.598729 0.243172 0.203504 13 1 0 -3.737145 -1.202849 -0.786803 14 6 0 0.827345 -1.251249 1.552902 15 1 0 0.154390 -2.100658 1.659722 16 1 0 0.560273 -0.489066 2.282744 17 1 0 1.840324 -1.595193 1.758747 18 8 0 1.846552 0.253748 0.153349 19 8 0 1.935102 0.929940 -1.094459 20 1 0 1.459081 1.744153 -0.875548 21 8 0 -0.792697 1.128166 0.768357 22 8 0 -0.118594 2.297073 0.298650 23 1 0 -0.863056 2.842230 0.022349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5700904 1.1157625 0.8626518 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 617.8584761866 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 = 617.8430505825 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002608 0.001158 -0.005531 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.156178278 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031362 -0.000159932 0.000231677 2 6 0.000216914 -0.000134022 -0.000186165 3 1 0.000270891 0.000198222 -0.000037675 4 1 -0.000270761 0.000065716 -0.000090442 5 6 -0.000327180 0.000293742 -0.000191596 6 6 0.000738462 -0.000486602 0.000158405 7 1 -0.000001747 0.000051099 0.000313904 8 6 -0.000292908 0.000328663 0.000434826 9 1 0.000090568 0.000113832 -0.000342164 10 6 -0.000313827 -0.000097129 -0.000049557 11 1 0.000002659 -0.000150368 0.000257093 12 1 0.000205080 -0.000140287 -0.000257163 13 1 0.000165649 0.000237896 0.000057738 14 6 0.000084060 -0.000039992 0.000440971 15 1 0.000196909 0.000225020 0.000022355 16 1 0.000026787 -0.000267930 -0.000180429 17 1 -0.000282444 0.000049602 -0.000094423 18 8 0.000031397 -0.000446132 -0.000422320 19 8 -0.000313647 0.000957608 0.000647364 20 1 0.000338423 -0.000968635 -0.000460927 21 8 -0.000651261 -0.000344989 -0.000217046 22 8 -0.000718238 0.001287307 -0.000327244 23 1 0.000835575 -0.000572688 0.000292817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287307 RMS 0.000380755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085644 RMS 0.000252874 Search for a local minimum. Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -2.11D-05 DEPred=-2.20D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.0919D-01 4.1159D-01 Trust test= 9.59D-01 RLast= 1.37D-01 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00082 0.00326 0.00332 0.00394 0.00820 Eigenvalues --- 0.00875 0.00964 0.01449 0.02086 0.03508 Eigenvalues --- 0.04504 0.04604 0.05535 0.05542 0.05705 Eigenvalues --- 0.05748 0.06038 0.06253 0.07152 0.07258 Eigenvalues --- 0.07860 0.09376 0.15733 0.15819 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16029 0.16051 0.16310 0.16603 0.17138 Eigenvalues --- 0.17357 0.20379 0.21842 0.22800 0.27603 Eigenvalues --- 0.29145 0.29474 0.30238 0.32396 0.33317 Eigenvalues --- 0.33425 0.33956 0.34004 0.34117 0.34184 Eigenvalues --- 0.34238 0.34269 0.34319 0.34396 0.34504 Eigenvalues --- 0.35122 0.35592 0.38131 0.38893 0.40413 Eigenvalues --- 0.47871 0.52375 0.71199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.29723999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50436 -0.47455 -0.30723 0.24784 0.02958 Iteration 1 RMS(Cart)= 0.01740224 RMS(Int)= 0.00020806 Iteration 2 RMS(Cart)= 0.00028923 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00027 -0.00002 -0.00033 -0.00035 2.05775 R2 2.06040 -0.00034 -0.00008 -0.00045 -0.00054 2.05986 R3 2.05929 -0.00028 0.00007 -0.00045 -0.00039 2.05891 R4 2.87882 0.00010 0.00024 -0.00003 0.00020 2.87902 R5 2.91640 0.00000 0.00097 -0.00131 -0.00034 2.91605 R6 2.87641 0.00018 0.00020 0.00015 0.00035 2.87676 R7 2.70487 -0.00025 -0.00007 -0.00021 -0.00028 2.70460 R8 2.06899 -0.00027 0.00037 -0.00006 0.00031 2.06929 R9 2.80365 -0.00003 0.00011 -0.00027 -0.00016 2.80349 R10 2.73152 0.00020 -0.00053 0.00015 -0.00038 2.73113 R11 2.04311 -0.00029 -0.00017 -0.00038 -0.00054 2.04257 R12 2.80137 -0.00011 0.00014 -0.00011 0.00003 2.80141 R13 2.06456 -0.00030 0.00023 -0.00020 0.00004 2.06460 R14 2.07389 -0.00035 -0.00004 -0.00062 -0.00066 2.07323 R15 2.06078 -0.00029 -0.00011 -0.00056 -0.00067 2.06011 R16 2.05778 -0.00030 -0.00004 -0.00030 -0.00034 2.05744 R17 2.05704 -0.00032 0.00001 -0.00043 -0.00042 2.05663 R18 2.05867 -0.00029 0.00005 -0.00040 -0.00036 2.05832 R19 2.68720 -0.00017 -0.00019 0.00006 -0.00013 2.68708 R20 1.82968 -0.00109 -0.00006 -0.00084 -0.00090 1.82879 R21 2.69998 0.00064 -0.00118 0.00103 -0.00015 2.69983 R22 1.82019 -0.00105 0.00002 -0.00087 -0.00085 1.81934 A1 1.89657 -0.00006 -0.00014 -0.00022 -0.00035 1.89622 A2 1.89312 -0.00005 -0.00011 -0.00002 -0.00013 1.89299 A3 1.93155 0.00005 0.00018 0.00022 0.00040 1.93195 A4 1.89730 -0.00007 -0.00023 -0.00030 -0.00052 1.89678 A5 1.93544 0.00003 0.00013 0.00044 0.00058 1.93602 A6 1.90902 0.00009 0.00015 -0.00015 0.00000 1.90902 A7 1.91822 0.00004 0.00067 0.00005 0.00071 1.91893 A8 1.95331 0.00005 -0.00009 0.00052 0.00042 1.95374 A9 1.92589 -0.00019 -0.00002 -0.00069 -0.00071 1.92518 A10 1.95949 -0.00008 0.00002 -0.00058 -0.00056 1.95893 A11 1.92492 0.00015 -0.00050 0.00026 -0.00024 1.92468 A12 1.77811 0.00002 -0.00016 0.00044 0.00028 1.77839 A13 1.89372 -0.00010 -0.00043 -0.00036 -0.00079 1.89293 A14 1.99736 -0.00010 0.00070 -0.00013 0.00056 1.99792 A15 1.95093 0.00083 0.00019 0.00112 0.00131 1.95224 A16 1.90560 0.00014 -0.00099 0.00065 -0.00034 1.90526 A17 1.86450 -0.00019 -0.00094 -0.00066 -0.00160 1.86290 A18 1.84690 -0.00059 0.00136 -0.00065 0.00071 1.84760 A19 2.08770 -0.00010 0.00138 0.00076 0.00210 2.08980 A20 2.10377 0.00012 -0.00119 -0.00015 -0.00138 2.10239 A21 2.07496 0.00000 0.00063 0.00122 0.00181 2.07677 A22 1.94610 -0.00007 -0.00038 -0.00052 -0.00089 1.94520 A23 1.94182 -0.00002 0.00012 0.00008 0.00020 1.94203 A24 1.94655 0.00007 0.00032 0.00027 0.00059 1.94714 A25 1.86514 -0.00001 -0.00062 -0.00064 -0.00126 1.86388 A26 1.89402 0.00001 -0.00003 0.00002 -0.00001 1.89402 A27 1.86637 0.00002 0.00058 0.00081 0.00138 1.86775 A28 1.93477 0.00006 0.00027 -0.00023 0.00004 1.93481 A29 1.93184 0.00006 -0.00002 0.00013 0.00011 1.93195 A30 1.90552 -0.00005 0.00019 -0.00001 0.00018 1.90570 A31 1.90581 -0.00007 -0.00026 -0.00039 -0.00065 1.90516 A32 1.88581 -0.00003 -0.00004 0.00018 0.00015 1.88596 A33 1.89918 0.00002 -0.00015 0.00033 0.00018 1.89936 A34 1.93005 0.00009 0.00060 -0.00054 0.00006 1.93010 A35 1.74251 0.00032 0.00075 0.00064 0.00139 1.74390 A36 1.91599 0.00083 0.00032 0.00074 0.00106 1.91705 A37 1.76470 0.00011 0.00099 0.00001 0.00100 1.76569 D1 1.02941 0.00002 -0.00172 -0.00012 -0.00185 1.02757 D2 -3.06406 -0.00001 -0.00127 -0.00046 -0.00173 -3.06579 D3 -1.09718 -0.00007 -0.00152 -0.00004 -0.00156 -1.09873 D4 -1.07674 0.00004 -0.00176 -0.00029 -0.00205 -1.07879 D5 1.11297 0.00001 -0.00130 -0.00063 -0.00193 1.11104 D6 3.07986 -0.00005 -0.00156 -0.00020 -0.00176 3.07810 D7 3.11414 0.00005 -0.00165 -0.00011 -0.00176 3.11237 D8 -0.97934 0.00002 -0.00120 -0.00045 -0.00164 -0.98098 D9 0.98755 -0.00004 -0.00145 -0.00002 -0.00147 0.98608 D10 -1.01368 0.00005 0.00095 -0.00305 -0.00210 -1.01578 D11 1.11887 0.00008 -0.00018 -0.00257 -0.00274 1.11613 D12 -3.06525 -0.00014 0.00226 -0.00267 -0.00040 -3.06565 D13 3.08333 0.00001 0.00056 -0.00334 -0.00278 3.08055 D14 -1.06730 0.00004 -0.00057 -0.00285 -0.00343 -1.07073 D15 1.03177 -0.00018 0.00187 -0.00295 -0.00109 1.03068 D16 1.11348 -0.00006 0.00104 -0.00371 -0.00267 1.11082 D17 -3.03715 -0.00003 -0.00009 -0.00322 -0.00331 -3.04046 D18 -0.93808 -0.00025 0.00235 -0.00332 -0.00097 -0.93905 D19 -0.93486 -0.00007 -0.00242 -0.00418 -0.00660 -0.94146 D20 -3.05241 -0.00007 -0.00226 -0.00362 -0.00588 -3.05829 D21 1.14062 -0.00010 -0.00218 -0.00410 -0.00628 1.13434 D22 1.23195 -0.00003 -0.00160 -0.00416 -0.00576 1.22619 D23 -0.88560 -0.00003 -0.00143 -0.00360 -0.00503 -0.89063 D24 -2.97576 -0.00006 -0.00136 -0.00408 -0.00544 -2.98119 D25 -2.99222 0.00012 -0.00227 -0.00386 -0.00613 -2.99834 D26 1.17342 0.00012 -0.00211 -0.00330 -0.00540 1.16802 D27 -0.91674 0.00009 -0.00203 -0.00378 -0.00581 -0.92254 D28 1.09383 -0.00009 0.00136 -0.00141 -0.00006 1.09378 D29 -1.02879 -0.00012 0.00087 -0.00119 -0.00033 -1.02911 D30 -3.11242 -0.00011 0.00116 -0.00088 0.00027 -3.11215 D31 0.41055 0.00014 -0.02316 -0.02414 -0.04731 0.36324 D32 -2.92881 0.00023 -0.01839 -0.01334 -0.03173 -2.96054 D33 2.53662 0.00003 -0.02398 -0.02421 -0.04820 2.48842 D34 -0.80274 0.00012 -0.01922 -0.01341 -0.03262 -0.83536 D35 -1.74546 -0.00042 -0.02484 -0.02501 -0.04985 -1.79531 D36 1.19837 -0.00033 -0.02007 -0.01421 -0.03428 1.16409 D37 1.46646 0.00015 0.00578 -0.00295 0.00283 1.46929 D38 -0.60257 -0.00007 0.00678 -0.00273 0.00405 -0.59852 D39 -2.63174 0.00014 0.00770 -0.00286 0.00484 -2.62689 D40 0.60814 -0.00005 0.00759 0.00351 0.01110 0.61925 D41 -1.47228 0.00002 0.00855 0.00460 0.01315 -1.45913 D42 2.72862 -0.00003 0.00752 0.00335 0.01087 2.73950 D43 -2.72979 0.00003 0.01242 0.01418 0.02660 -2.70319 D44 1.47297 0.00010 0.01337 0.01528 0.02865 1.50162 D45 -0.60931 0.00005 0.01235 0.01403 0.02637 -0.58294 D46 1.70612 -0.00041 -0.00444 -0.00273 -0.00717 1.69895 D47 1.90535 0.00001 -0.01152 0.00842 -0.00309 1.90226 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.097474 0.001800 NO RMS Displacement 0.017393 0.001200 NO Predicted change in Energy=-1.232618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.010579 -1.386673 -1.888225 2 6 0 0.966258 -1.807989 -0.885099 3 1 0 0.162132 -2.543106 -0.851084 4 1 0 1.909750 -2.313249 -0.681124 5 6 0 0.745678 -0.711965 0.149871 6 6 0 -0.567485 0.040263 -0.151694 7 1 0 -0.504208 0.456673 -1.162474 8 6 0 -1.791061 -0.791623 -0.043426 9 1 0 -1.769431 -1.704229 0.535351 10 6 0 -3.095533 -0.275423 -0.522508 11 1 0 -2.976658 0.345453 -1.413588 12 1 0 -3.579329 0.350457 0.237660 13 1 0 -3.786281 -1.086143 -0.754999 14 6 0 0.784864 -1.255618 1.571260 15 1 0 0.083782 -2.080039 1.690407 16 1 0 0.542370 -0.474051 2.288748 17 1 0 1.785411 -1.629854 1.783956 18 8 0 1.849747 0.198745 0.151834 19 8 0 1.960445 0.853008 -1.105782 20 1 0 1.501220 1.680643 -0.904099 21 8 0 -0.767183 1.155184 0.745985 22 8 0 -0.063531 2.300136 0.261102 23 1 0 -0.792669 2.858696 -0.027459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088914 0.000000 3 H 1.769989 1.090033 0.000000 4 H 1.767525 1.089527 1.770844 0.000000 5 C 2.163155 1.523512 2.166914 2.147028 0.000000 6 C 2.746265 2.511232 2.774037 3.457746 1.543108 7 H 2.493836 2.714388 3.088632 3.705585 2.156427 8 C 3.406839 3.056832 2.744990 4.051914 2.545340 9 H 3.701759 3.084224 2.521280 3.922638 2.731109 10 C 4.467685 4.356418 3.982804 5.406547 3.923973 11 H 4.373054 4.523627 4.302580 5.610899 4.173526 12 H 5.348295 5.155758 4.853514 6.170047 4.454451 13 H 4.938054 4.808806 4.209743 5.827179 4.636534 14 C 3.469316 2.524226 2.813036 2.730784 1.522314 15 H 3.761159 2.736057 2.584521 3.002117 2.164020 16 H 4.301069 3.468771 3.779433 3.751335 2.161650 17 H 3.760907 2.797606 3.226841 2.561076 2.143316 18 O 2.716541 2.425441 3.372185 2.647174 1.431210 19 O 2.555511 2.849213 3.851284 3.195010 2.345520 20 H 3.258475 3.529462 4.431255 4.020919 2.721446 21 O 4.069465 3.800744 4.134200 4.607889 2.475954 22 O 4.400668 4.387589 4.974422 5.105385 3.120888 23 H 4.973662 5.060368 5.547024 5.871913 3.891989 6 7 8 9 10 6 C 0.000000 7 H 1.095023 0.000000 8 C 1.483542 2.113410 0.000000 9 H 2.227096 3.025375 1.080880 0.000000 10 C 2.574527 2.767758 1.482440 2.217905 0.000000 11 H 2.736720 2.487657 2.139141 3.075217 1.092539 12 H 3.052707 3.380536 2.140387 2.754285 1.097105 13 H 3.463151 3.649427 2.138686 2.472796 1.090161 14 C 2.544941 3.473750 3.075369 2.792630 4.516871 15 H 2.883256 3.862585 2.860285 2.215804 4.273368 16 H 2.729845 3.724580 3.314331 3.151533 4.601842 17 H 3.474500 4.275207 4.102818 3.768481 5.565777 18 O 2.441363 2.708327 3.778153 4.106926 5.013518 19 O 2.821572 2.496960 4.231691 4.810899 5.213106 20 H 2.745269 2.363600 4.206183 4.922046 5.010184 21 O 1.445253 2.049217 2.336997 3.037287 3.012793 22 O 2.351892 2.370469 3.554725 4.361220 4.054699 23 H 2.830143 2.672299 3.784426 4.700118 3.920581 11 12 13 14 15 11 H 0.000000 12 H 1.757799 0.000000 13 H 1.771636 1.758414 0.000000 14 C 5.061798 4.837783 5.131819 0.000000 15 H 4.988396 4.629921 4.684574 1.088753 0.000000 16 H 5.173243 4.677091 5.326938 1.088319 1.774123 17 H 6.066584 5.923943 6.147005 1.089214 1.762657 18 O 5.076047 5.431873 5.851332 2.294322 3.267827 19 O 4.972660 5.722455 6.075213 3.604836 4.465792 20 H 4.700395 5.374476 5.969506 3.906685 4.783651 21 O 3.193932 2.968863 4.048635 2.983604 3.476024 22 O 3.887375 4.020278 5.134024 3.883255 4.609831 23 H 3.606599 3.758594 5.005275 4.687440 5.301918 16 17 18 19 20 16 H 0.000000 17 H 1.770832 0.000000 18 O 2.593894 2.451884 0.000000 19 O 3.910863 3.813899 1.421940 0.000000 20 H 3.969429 4.273850 1.852697 0.967752 0.000000 21 O 2.597971 3.917851 2.848880 3.310636 2.853864 22 O 3.489208 4.602444 2.844014 2.838844 2.046928 23 H 4.272511 5.484050 3.753645 3.572842 2.723644 21 22 23 21 O 0.000000 22 O 1.428689 0.000000 23 H 1.871048 0.962756 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 1 0 1.070790 -1.312480 -1.907394 2 6 0 1.039626 -1.751844 -0.911542 3 1 0 0.263567 -2.517048 -0.892372 4 1 0 2.000866 -2.224722 -0.712857 5 6 0 0.775299 -0.682282 0.140721 6 6 0 -0.564357 0.025129 -0.152667 7 1 0 -0.514046 0.460428 -1.156190 8 6 0 -1.756137 -0.853723 -0.062244 9 1 0 -1.701823 -1.774409 0.501394 10 6 0 -3.077775 -0.378852 -0.537007 11 1 0 -2.979900 0.260828 -1.417275 12 1 0 -3.586752 0.215682 0.231831 13 1 0 -3.736986 -1.210897 -0.785184 14 6 0 0.831055 -1.247731 1.553023 15 1 0 0.161090 -2.099722 1.656173 16 1 0 0.557481 -0.487885 2.282564 17 1 0 1.844369 -1.587702 1.762789 18 8 0 1.844403 0.269007 0.161425 19 8 0 1.933836 0.947857 -1.084800 20 1 0 1.443336 1.754218 -0.870942 21 8 0 -0.808159 1.116645 0.762707 22 8 0 -0.146676 2.295097 0.299196 23 1 0 -0.895487 2.830676 0.017528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5731688 1.1156550 0.8617298 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 617.8868601505 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 = 617.8714219031 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001217 0.001166 -0.004168 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 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) = -537.156195241 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024934 -0.000068321 0.000149951 2 6 0.000102408 -0.000110363 -0.000098521 3 1 0.000164892 0.000087466 -0.000035586 4 1 -0.000149555 0.000047336 -0.000035419 5 6 -0.000306452 0.000245129 -0.000078377 6 6 0.000629243 -0.000348552 0.000034407 7 1 -0.000041168 0.000035257 0.000169431 8 6 -0.000299229 0.000330603 0.000340831 9 1 0.000091771 0.000106562 -0.000204348 10 6 -0.000169966 -0.000092653 -0.000034896 11 1 0.000009103 -0.000084008 0.000149445 12 1 0.000109387 -0.000086067 -0.000158748 13 1 0.000109043 0.000120046 0.000032161 14 6 0.000116566 -0.000039002 0.000238044 15 1 0.000096313 0.000133714 0.000003905 16 1 -0.000000326 -0.000140935 -0.000136413 17 1 -0.000157162 0.000021609 -0.000059477 18 8 0.000048386 -0.000207952 -0.000354175 19 8 -0.000173988 0.000507266 0.000448661 20 1 0.000217408 -0.000489229 -0.000188899 21 8 -0.000618170 -0.000323993 -0.000044647 22 8 -0.000163019 0.000730698 -0.000333229 23 1 0.000409448 -0.000374610 0.000195900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730698 RMS 0.000240906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585847 RMS 0.000140637 Search for a local minimum. Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -1.70D-05 DEPred=-1.23D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 6.8817D-01 3.4801D-01 Trust test= 1.38D+00 RLast= 1.16D-01 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00077 0.00326 0.00332 0.00399 0.00844 Eigenvalues --- 0.00875 0.00955 0.01474 0.02027 0.03665 Eigenvalues --- 0.04514 0.04621 0.05536 0.05544 0.05707 Eigenvalues --- 0.05744 0.06003 0.06331 0.07151 0.07250 Eigenvalues --- 0.07885 0.09362 0.15782 0.15936 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16022 Eigenvalues --- 0.16033 0.16106 0.16435 0.16602 0.17142 Eigenvalues --- 0.17401 0.20057 0.21996 0.22723 0.27974 Eigenvalues --- 0.29180 0.29685 0.30232 0.32659 0.33316 Eigenvalues --- 0.33451 0.33958 0.34020 0.34121 0.34184 Eigenvalues --- 0.34235 0.34270 0.34317 0.34394 0.34561 Eigenvalues --- 0.35115 0.35611 0.38203 0.39377 0.41005 Eigenvalues --- 0.46726 0.52228 0.57375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.58839934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50395 -0.55863 -0.01390 -0.04683 0.11540 Iteration 1 RMS(Cart)= 0.00799003 RMS(Int)= 0.00004755 Iteration 2 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 -0.00016 -0.00024 -0.00014 -0.00038 2.05737 R2 2.05986 -0.00018 -0.00035 -0.00011 -0.00046 2.05941 R3 2.05891 -0.00016 -0.00027 -0.00013 -0.00040 2.05851 R4 2.87902 0.00006 0.00023 -0.00004 0.00019 2.87921 R5 2.91605 -0.00008 -0.00015 -0.00035 -0.00050 2.91555 R6 2.87676 0.00005 0.00028 -0.00015 0.00014 2.87689 R7 2.70460 -0.00005 -0.00022 0.00024 0.00002 2.70461 R8 2.06929 -0.00015 0.00001 -0.00004 -0.00003 2.06927 R9 2.80349 -0.00003 -0.00002 -0.00011 -0.00012 2.80336 R10 2.73113 -0.00003 -0.00017 -0.00014 -0.00031 2.73082 R11 2.04257 -0.00020 -0.00030 -0.00031 -0.00061 2.04196 R12 2.80141 -0.00010 0.00000 -0.00018 -0.00018 2.80122 R13 2.06460 -0.00017 -0.00014 -0.00006 -0.00020 2.06440 R14 2.07323 -0.00021 -0.00039 -0.00024 -0.00063 2.07260 R15 2.06011 -0.00016 -0.00037 -0.00017 -0.00054 2.05957 R16 2.05744 -0.00016 -0.00025 -0.00011 -0.00036 2.05708 R17 2.05663 -0.00019 -0.00029 -0.00018 -0.00047 2.05616 R18 2.05832 -0.00016 -0.00026 -0.00011 -0.00037 2.05795 R19 2.68708 -0.00022 -0.00040 0.00002 -0.00038 2.68669 R20 1.82879 -0.00056 -0.00066 -0.00017 -0.00083 1.82796 R21 2.69983 0.00045 0.00001 0.00101 0.00102 2.70085 R22 1.81934 -0.00059 -0.00063 -0.00028 -0.00091 1.81844 A1 1.89622 -0.00003 -0.00023 0.00002 -0.00020 1.89601 A2 1.89299 0.00000 -0.00008 0.00008 0.00000 1.89299 A3 1.93195 -0.00001 0.00024 -0.00038 -0.00014 1.93181 A4 1.89678 -0.00005 -0.00029 -0.00012 -0.00041 1.89637 A5 1.93602 0.00007 0.00024 0.00064 0.00088 1.93691 A6 1.90902 0.00002 0.00009 -0.00025 -0.00016 1.90887 A7 1.91893 -0.00001 0.00021 0.00015 0.00036 1.91928 A8 1.95374 0.00002 0.00016 -0.00019 -0.00004 1.95370 A9 1.92518 -0.00007 -0.00049 -0.00047 -0.00096 1.92423 A10 1.95893 0.00000 -0.00018 0.00013 -0.00004 1.95889 A11 1.92468 0.00011 0.00017 0.00094 0.00111 1.92579 A12 1.77839 -0.00005 0.00010 -0.00059 -0.00049 1.77790 A13 1.89293 -0.00007 -0.00032 0.00027 -0.00005 1.89288 A14 1.99792 0.00002 0.00015 0.00043 0.00058 1.99850 A15 1.95224 0.00046 0.00131 0.00057 0.00188 1.95411 A16 1.90526 0.00008 -0.00022 0.00034 0.00013 1.90538 A17 1.86290 -0.00011 -0.00088 -0.00031 -0.00119 1.86171 A18 1.84760 -0.00038 -0.00014 -0.00137 -0.00151 1.84609 A19 2.08980 -0.00016 0.00062 -0.00012 0.00046 2.09026 A20 2.10239 0.00019 -0.00025 0.00067 0.00038 2.10278 A21 2.07677 -0.00001 0.00072 0.00059 0.00127 2.07804 A22 1.94520 -0.00004 -0.00038 -0.00024 -0.00062 1.94458 A23 1.94203 0.00000 0.00005 0.00018 0.00023 1.94226 A24 1.94714 0.00001 0.00033 -0.00016 0.00017 1.94731 A25 1.86388 -0.00001 -0.00050 -0.00022 -0.00072 1.86316 A26 1.89402 0.00002 0.00002 0.00010 0.00011 1.89413 A27 1.86775 0.00002 0.00049 0.00036 0.00085 1.86860 A28 1.93481 0.00002 0.00003 -0.00007 -0.00004 1.93477 A29 1.93195 -0.00001 0.00016 -0.00046 -0.00030 1.93165 A30 1.90570 -0.00002 0.00002 0.00016 0.00018 1.90588 A31 1.90516 -0.00002 -0.00032 -0.00011 -0.00043 1.90473 A32 1.88596 -0.00001 -0.00001 0.00015 0.00014 1.88610 A33 1.89936 0.00004 0.00012 0.00035 0.00047 1.89983 A34 1.93010 0.00031 0.00024 0.00091 0.00115 1.93125 A35 1.74390 0.00010 0.00097 -0.00044 0.00054 1.74443 A36 1.91705 0.00005 0.00072 -0.00091 -0.00019 1.91685 A37 1.76569 -0.00010 0.00051 -0.00125 -0.00074 1.76496 D1 1.02757 0.00002 -0.00076 -0.00042 -0.00118 1.02639 D2 -3.06579 0.00003 -0.00072 -0.00027 -0.00099 -3.06678 D3 -1.09873 -0.00006 -0.00079 -0.00138 -0.00217 -1.10090 D4 -1.07879 0.00002 -0.00080 -0.00062 -0.00141 -1.08020 D5 1.11104 0.00003 -0.00075 -0.00047 -0.00123 1.10981 D6 3.07810 -0.00006 -0.00083 -0.00158 -0.00241 3.07569 D7 3.11237 0.00002 -0.00065 -0.00071 -0.00136 3.11102 D8 -0.98098 0.00003 -0.00061 -0.00056 -0.00117 -0.98215 D9 0.98608 -0.00006 -0.00068 -0.00167 -0.00235 0.98372 D10 -1.01578 0.00003 -0.00052 0.00263 0.00212 -1.01366 D11 1.11613 0.00009 -0.00093 0.00357 0.00264 1.11877 D12 -3.06565 -0.00005 -0.00001 0.00251 0.00250 -3.06314 D13 3.08055 0.00001 -0.00075 0.00268 0.00193 3.08247 D14 -1.07073 0.00007 -0.00116 0.00361 0.00245 -1.06828 D15 1.03068 -0.00007 -0.00024 0.00255 0.00231 1.03299 D16 1.11082 0.00001 -0.00088 0.00276 0.00188 1.11270 D17 -3.04046 0.00006 -0.00129 0.00370 0.00240 -3.03806 D18 -0.93905 -0.00008 -0.00037 0.00263 0.00227 -0.93678 D19 -0.94146 -0.00004 -0.00276 -0.00155 -0.00431 -0.94578 D20 -3.05829 -0.00002 -0.00249 -0.00106 -0.00354 -3.06183 D21 1.13434 -0.00005 -0.00274 -0.00131 -0.00405 1.13028 D22 1.22619 -0.00004 -0.00250 -0.00141 -0.00390 1.22229 D23 -0.89063 -0.00002 -0.00222 -0.00091 -0.00313 -0.89377 D24 -2.98119 -0.00005 -0.00248 -0.00116 -0.00364 -2.98484 D25 -2.99834 0.00006 -0.00232 -0.00058 -0.00290 -3.00125 D26 1.16802 0.00008 -0.00204 -0.00009 -0.00213 1.16589 D27 -0.92254 0.00005 -0.00230 -0.00034 -0.00264 -0.92519 D28 1.09378 0.00003 0.00076 -0.00082 -0.00006 1.09372 D29 -1.02911 0.00002 0.00071 -0.00132 -0.00061 -1.02972 D30 -3.11215 0.00000 0.00078 -0.00158 -0.00079 -3.11294 D31 0.36324 0.00007 -0.01641 -0.00972 -0.02613 0.33711 D32 -2.96054 0.00015 -0.00963 -0.00240 -0.01204 -2.97258 D33 2.48842 0.00004 -0.01688 -0.00882 -0.02570 2.46272 D34 -0.83536 0.00012 -0.01010 -0.00150 -0.01160 -0.84697 D35 -1.79531 -0.00025 -0.01807 -0.00971 -0.02778 -1.82309 D36 1.16409 -0.00017 -0.01129 -0.00240 -0.01369 1.15040 D37 1.46929 0.00002 0.00200 -0.00379 -0.00179 1.46750 D38 -0.59852 -0.00007 0.00220 -0.00425 -0.00205 -0.60057 D39 -2.62689 0.00007 0.00292 -0.00385 -0.00093 -2.62782 D40 0.61925 -0.00004 0.00296 -0.00068 0.00228 0.62153 D41 -1.45913 0.00000 0.00381 -0.00036 0.00345 -1.45567 D42 2.73950 -0.00004 0.00294 -0.00084 0.00210 2.74160 D43 -2.70319 0.00002 0.00968 0.00651 0.01619 -2.68700 D44 1.50162 0.00006 0.01053 0.00683 0.01736 1.51899 D45 -0.58294 0.00003 0.00966 0.00635 0.01602 -0.56692 D46 1.69895 -0.00012 -0.00547 -0.00206 -0.00754 1.69141 D47 1.90226 0.00001 -0.00189 -0.00009 -0.00197 1.90029 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.041210 0.001800 NO RMS Displacement 0.007990 0.001200 NO Predicted change in Energy=-5.333802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.016115 -1.385922 -1.887050 2 6 0 0.970618 -1.807440 -0.884280 3 1 0 0.168656 -2.544662 -0.852514 4 1 0 1.914650 -2.310457 -0.678395 5 6 0 0.745643 -0.711850 0.150351 6 6 0 -0.567266 0.038999 -0.154380 7 1 0 -0.502537 0.454005 -1.165630 8 6 0 -1.790983 -0.792615 -0.046501 9 1 0 -1.764149 -1.716321 0.513544 10 6 0 -3.097612 -0.271894 -0.514378 11 1 0 -2.982743 0.354051 -1.402304 12 1 0 -3.575408 0.350806 0.251692 13 1 0 -3.790726 -1.079977 -0.747665 14 6 0 0.781644 -1.255804 1.571786 15 1 0 0.078345 -2.078228 1.689908 16 1 0 0.539601 -0.473838 2.288614 17 1 0 1.780767 -1.632460 1.785899 18 8 0 1.849787 0.198767 0.155659 19 8 0 1.965754 0.853604 -1.100955 20 1 0 1.500216 1.678167 -0.903307 21 8 0 -0.771203 1.155814 0.739722 22 8 0 -0.065998 2.300334 0.254488 23 1 0 -0.794304 2.856214 -0.039693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088712 0.000000 3 H 1.769499 1.089792 0.000000 4 H 1.767194 1.089317 1.770216 0.000000 5 C 2.162991 1.523612 2.167452 2.146845 0.000000 6 C 2.745840 2.511409 2.775657 3.457520 1.542844 7 H 2.492405 2.713573 3.088777 3.704382 2.156149 8 C 3.408729 3.059115 2.749457 4.053992 2.545534 9 H 3.688073 3.072648 2.507588 3.912452 2.727623 10 C 4.477503 4.364083 3.993534 5.413447 3.925052 11 H 4.387864 4.535355 4.316957 5.622108 4.177049 12 H 5.354673 5.158954 4.860146 6.171558 4.450954 13 H 4.949497 4.818533 4.222914 5.836969 4.639030 14 C 3.469215 2.524336 2.813208 2.731174 1.522386 15 H 3.762091 2.737868 2.586431 3.005796 2.163911 16 H 4.300597 3.468649 3.780555 3.750610 2.161313 17 H 3.759791 2.795857 3.223700 2.559366 2.143367 18 O 2.716414 2.424723 3.371797 2.645006 1.431219 19 O 2.556411 2.849281 3.852206 3.192561 2.346292 20 H 3.254342 3.525662 4.428083 4.016399 2.718779 21 O 4.068766 3.801604 4.136674 4.608676 2.477166 22 O 4.398368 4.386932 4.975389 5.104178 3.121356 23 H 4.968507 5.057464 5.545938 5.868634 3.890840 6 7 8 9 10 6 C 0.000000 7 H 1.095010 0.000000 8 C 1.483476 2.113434 0.000000 9 H 2.227061 3.020200 1.080558 0.000000 10 C 2.574665 2.772268 1.482342 2.218359 0.000000 11 H 2.736987 2.493476 2.138536 3.072765 1.092435 12 H 3.051399 3.385555 2.140211 2.760840 1.096772 13 H 3.463349 3.652394 2.138500 2.470344 1.089875 14 C 2.544744 3.473617 3.074379 2.795177 4.513179 15 H 2.881122 3.860535 2.856975 2.215761 4.267133 16 H 2.730636 3.725419 3.314514 3.162578 4.596397 17 H 3.474438 4.275318 4.101272 3.767274 5.562463 18 O 2.442089 2.710051 3.778745 4.105628 5.014701 19 O 2.824142 2.501265 4.234971 4.808670 5.220009 20 H 2.742672 2.361865 4.203674 4.917937 5.009394 21 O 1.445090 2.048189 2.335481 3.047336 3.003880 22 O 2.352038 2.369859 3.554223 4.368564 4.049469 23 H 2.828675 2.668983 3.782508 4.706883 3.913517 11 12 13 14 15 11 H 0.000000 12 H 1.756977 0.000000 13 H 1.771390 1.758470 0.000000 14 C 5.060380 4.827809 5.130043 0.000000 15 H 4.984779 4.617205 4.680597 1.088560 0.000000 16 H 5.168673 4.665017 5.323357 1.088071 1.773492 17 H 6.066456 5.914029 6.145383 1.089019 1.762431 18 O 5.079833 5.428174 5.853765 2.293932 3.267512 19 O 4.982769 5.725988 6.082813 3.604894 4.466191 20 H 4.700979 5.371953 5.968723 3.905204 4.780899 21 O 3.181510 2.958002 4.040866 2.986564 3.476149 22 O 3.878193 4.014552 5.128783 3.885857 4.610106 23 H 3.592603 3.754533 4.997336 4.689261 5.301109 16 17 18 19 20 16 H 0.000000 17 H 1.770769 0.000000 18 O 2.592004 2.452721 0.000000 19 O 3.909628 3.814270 1.421737 0.000000 20 H 3.967653 4.274435 1.852629 0.967313 0.000000 21 O 2.602506 3.921927 2.850729 3.312153 2.851622 22 O 3.492914 4.606802 2.845449 2.838709 2.044654 23 H 4.276629 5.487437 3.753851 3.571365 2.720009 21 22 23 21 O 0.000000 22 O 1.429228 0.000000 23 H 1.870664 0.962276 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 1 0 1.080616 -1.304651 -1.908608 2 6 0 1.048351 -1.746909 -0.914294 3 1 0 0.276061 -2.515682 -0.900034 4 1 0 2.010816 -2.216157 -0.714095 5 6 0 0.776654 -0.681223 0.140166 6 6 0 -0.563855 0.022967 -0.155671 7 1 0 -0.512086 0.459644 -1.158507 8 6 0 -1.754099 -0.858220 -0.068900 9 1 0 -1.692701 -1.790784 0.473465 10 6 0 -3.078668 -0.380539 -0.532232 11 1 0 -2.985566 0.266470 -1.407517 12 1 0 -3.583360 0.207919 0.243598 13 1 0 -3.738478 -1.210694 -0.783871 14 6 0 0.829215 -1.250662 1.551065 15 1 0 0.158580 -2.102328 1.650449 16 1 0 0.553963 -0.492837 2.281706 17 1 0 1.841703 -1.591655 1.762142 18 8 0 1.843904 0.271989 0.167568 19 8 0 1.938237 0.955021 -1.075776 20 1 0 1.439779 1.756601 -0.864344 21 8 0 -0.814884 1.113401 0.758781 22 8 0 -0.153808 2.294012 0.298531 23 1 0 -0.902501 2.826289 0.011976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755090 1.1152078 0.8607123 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 617.8799806095 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 = 617.8645360953 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000997 0.000754 -0.001027 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.156201604 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000465 -0.000013460 0.000025222 2 6 -0.000015256 -0.000034419 -0.000049982 3 1 0.000027810 0.000009532 -0.000008733 4 1 -0.000031220 0.000019071 0.000002577 5 6 -0.000049158 0.000058842 -0.000004213 6 6 0.000331036 -0.000101791 0.000047016 7 1 -0.000024331 0.000025545 -0.000009026 8 6 -0.000149936 0.000111912 0.000099269 9 1 0.000043954 0.000027953 -0.000055832 10 6 -0.000005855 -0.000042051 -0.000010983 11 1 0.000000433 -0.000009916 0.000026974 12 1 0.000011117 -0.000017077 -0.000040822 13 1 0.000028983 0.000016481 0.000008340 14 6 0.000044108 -0.000022395 0.000075674 15 1 0.000022713 0.000032174 0.000013770 16 1 -0.000009538 -0.000018731 -0.000014598 17 1 -0.000046157 0.000013874 -0.000023269 18 8 0.000003201 -0.000040238 -0.000176186 19 8 -0.000128049 0.000031326 0.000216415 20 1 0.000069357 -0.000043969 -0.000038452 21 8 -0.000214925 -0.000149660 -0.000035790 22 8 0.000010528 0.000189316 -0.000097889 23 1 0.000080720 -0.000042320 0.000050521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331036 RMS 0.000079665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177218 RMS 0.000045349 Search for a local minimum. Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 4 6 7 8 9 10 11 12 13 DE= -6.36D-06 DEPred=-5.33D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 6.8817D-01 1.8235D-01 Trust test= 1.19D+00 RLast= 6.08D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00073 0.00326 0.00332 0.00439 0.00831 Eigenvalues --- 0.00862 0.00876 0.01439 0.02005 0.03907 Eigenvalues --- 0.04527 0.04703 0.05537 0.05543 0.05706 Eigenvalues --- 0.05743 0.05966 0.06349 0.07151 0.07254 Eigenvalues --- 0.07902 0.09360 0.15699 0.15892 0.15967 Eigenvalues --- 0.15998 0.16000 0.16000 0.16007 0.16031 Eigenvalues --- 0.16043 0.16049 0.16393 0.16666 0.17132 Eigenvalues --- 0.17425 0.19033 0.21579 0.22410 0.27569 Eigenvalues --- 0.29176 0.30072 0.30338 0.32739 0.33316 Eigenvalues --- 0.33455 0.33954 0.33985 0.34096 0.34191 Eigenvalues --- 0.34237 0.34273 0.34315 0.34395 0.34575 Eigenvalues --- 0.35116 0.35361 0.35726 0.38961 0.40960 Eigenvalues --- 0.47392 0.52185 0.55026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.69440021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03738 0.15461 -0.35473 0.12270 0.04003 Iteration 1 RMS(Cart)= 0.00299866 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 -0.00003 -0.00012 0.00000 -0.00012 2.05725 R2 2.05941 -0.00003 -0.00015 0.00002 -0.00013 2.05928 R3 2.05851 -0.00004 -0.00015 0.00000 -0.00015 2.05836 R4 2.87921 0.00003 0.00008 0.00004 0.00012 2.87932 R5 2.91555 -0.00009 -0.00029 -0.00014 -0.00043 2.91512 R6 2.87689 0.00004 0.00010 0.00005 0.00015 2.87704 R7 2.70461 -0.00008 -0.00008 -0.00014 -0.00022 2.70439 R8 2.06927 0.00002 -0.00012 0.00015 0.00003 2.06930 R9 2.80336 0.00002 0.00000 0.00001 0.00001 2.80338 R10 2.73082 -0.00003 0.00005 -0.00015 -0.00010 2.73072 R11 2.04196 -0.00005 -0.00010 -0.00013 -0.00023 2.04173 R12 2.80122 -0.00005 -0.00004 -0.00013 -0.00018 2.80105 R13 2.06440 -0.00003 -0.00015 0.00004 -0.00011 2.06429 R14 2.07260 -0.00004 -0.00017 -0.00003 -0.00021 2.07239 R15 2.05957 -0.00003 -0.00014 -0.00002 -0.00016 2.05941 R16 2.05708 -0.00004 -0.00012 -0.00003 -0.00016 2.05693 R17 2.05616 -0.00002 -0.00015 0.00003 -0.00012 2.05604 R18 2.05795 -0.00005 -0.00014 -0.00005 -0.00019 2.05776 R19 2.68669 -0.00017 -0.00021 -0.00023 -0.00043 2.68626 R20 1.82796 -0.00008 -0.00032 0.00006 -0.00025 1.82771 R21 2.70085 0.00018 0.00032 0.00043 0.00076 2.70161 R22 1.81844 -0.00010 -0.00032 0.00000 -0.00032 1.81812 A1 1.89601 -0.00001 -0.00008 0.00005 -0.00002 1.89599 A2 1.89299 0.00000 -0.00001 0.00002 0.00001 1.89300 A3 1.93181 0.00000 0.00006 -0.00011 -0.00006 1.93175 A4 1.89637 0.00000 -0.00008 0.00000 -0.00008 1.89629 A5 1.93691 0.00002 0.00008 0.00023 0.00031 1.93721 A6 1.90887 -0.00002 0.00002 -0.00018 -0.00016 1.90871 A7 1.91928 -0.00005 -0.00009 -0.00016 -0.00025 1.91903 A8 1.95370 0.00002 0.00006 0.00015 0.00021 1.95391 A9 1.92423 0.00002 -0.00024 -0.00004 -0.00027 1.92395 A10 1.95889 0.00005 -0.00004 0.00054 0.00050 1.95939 A11 1.92579 0.00000 0.00027 -0.00027 0.00000 1.92579 A12 1.77790 -0.00003 0.00005 -0.00023 -0.00018 1.77772 A13 1.89288 -0.00002 -0.00003 0.00016 0.00013 1.89301 A14 1.99850 -0.00002 -0.00008 0.00013 0.00006 1.99855 A15 1.95411 0.00015 0.00063 0.00049 0.00112 1.95523 A16 1.90538 0.00002 0.00014 -0.00015 -0.00001 1.90537 A17 1.86171 -0.00003 -0.00020 -0.00011 -0.00031 1.86140 A18 1.84609 -0.00011 -0.00048 -0.00055 -0.00103 1.84506 A19 2.09026 -0.00008 -0.00018 -0.00009 -0.00027 2.08999 A20 2.10278 0.00009 0.00030 0.00036 0.00065 2.10343 A21 2.07804 0.00000 0.00012 0.00027 0.00039 2.07843 A22 1.94458 0.00000 -0.00006 -0.00004 -0.00010 1.94448 A23 1.94226 0.00002 -0.00001 0.00018 0.00017 1.94243 A24 1.94731 -0.00002 0.00007 -0.00020 -0.00013 1.94718 A25 1.86316 -0.00001 -0.00004 -0.00011 -0.00014 1.86301 A26 1.89413 0.00001 0.00002 0.00007 0.00008 1.89421 A27 1.86860 0.00000 0.00003 0.00010 0.00013 1.86873 A28 1.93477 0.00002 -0.00004 0.00016 0.00013 1.93489 A29 1.93165 0.00000 0.00008 -0.00017 -0.00009 1.93157 A30 1.90588 -0.00002 -0.00005 -0.00004 -0.00009 1.90579 A31 1.90473 -0.00001 -0.00008 -0.00007 -0.00014 1.90458 A32 1.88610 0.00000 -0.00002 0.00003 0.00001 1.88611 A33 1.89983 0.00001 0.00010 0.00008 0.00018 1.90001 A34 1.93125 0.00002 0.00010 -0.00013 -0.00003 1.93122 A35 1.74443 0.00006 0.00036 -0.00004 0.00031 1.74475 A36 1.91685 0.00004 0.00029 -0.00024 0.00004 1.91689 A37 1.76496 0.00001 0.00005 -0.00033 -0.00028 1.76467 D1 1.02639 -0.00002 0.00010 -0.00044 -0.00034 1.02605 D2 -3.06678 0.00002 0.00002 0.00025 0.00027 -3.06651 D3 -1.10090 0.00000 -0.00002 0.00003 0.00001 -1.10089 D4 -1.08020 -0.00002 0.00010 -0.00058 -0.00048 -1.08068 D5 1.10981 0.00002 0.00003 0.00011 0.00014 1.10995 D6 3.07569 0.00000 -0.00002 -0.00011 -0.00013 3.07556 D7 3.11102 -0.00002 0.00013 -0.00060 -0.00047 3.11055 D8 -0.98215 0.00002 0.00006 0.00009 0.00015 -0.98200 D9 0.98372 0.00000 0.00002 -0.00013 -0.00012 0.98361 D10 -1.01366 0.00002 -0.00009 -0.00212 -0.00221 -1.01587 D11 1.11877 0.00003 0.00001 -0.00210 -0.00209 1.11667 D12 -3.06314 -0.00002 -0.00020 -0.00236 -0.00257 -3.06571 D13 3.08247 0.00001 -0.00008 -0.00258 -0.00266 3.07981 D14 -1.06828 0.00001 0.00003 -0.00257 -0.00254 -1.07083 D15 1.03299 -0.00003 -0.00018 -0.00283 -0.00301 1.02998 D16 1.11270 0.00001 -0.00027 -0.00245 -0.00272 1.10997 D17 -3.03806 0.00001 -0.00017 -0.00244 -0.00261 -3.04066 D18 -0.93678 -0.00003 -0.00038 -0.00270 -0.00308 -0.93986 D19 -0.94578 0.00001 -0.00047 -0.00007 -0.00055 -0.94632 D20 -3.06183 0.00001 -0.00041 0.00001 -0.00040 -3.06222 D21 1.13028 0.00001 -0.00055 0.00004 -0.00051 1.12977 D22 1.22229 -0.00001 -0.00058 0.00024 -0.00034 1.22195 D23 -0.89377 -0.00001 -0.00051 0.00032 -0.00019 -0.89395 D24 -2.98484 -0.00001 -0.00065 0.00035 -0.00030 -2.98514 D25 -3.00125 0.00000 -0.00025 0.00004 -0.00022 -3.00146 D26 1.16589 0.00000 -0.00019 0.00012 -0.00007 1.16582 D27 -0.92519 0.00000 -0.00033 0.00015 -0.00018 -0.92537 D28 1.09372 0.00004 0.00012 0.00330 0.00342 1.09714 D29 -1.02972 0.00009 0.00022 0.00371 0.00392 -1.02580 D30 -3.11294 0.00005 0.00012 0.00333 0.00344 -3.10950 D31 0.33711 0.00003 0.00010 -0.00413 -0.00403 0.33308 D32 -2.97258 0.00006 0.00178 -0.00038 0.00140 -2.97118 D33 2.46272 0.00001 0.00011 -0.00395 -0.00384 2.45889 D34 -0.84697 0.00004 0.00179 -0.00019 0.00159 -0.84537 D35 -1.82309 -0.00008 -0.00030 -0.00443 -0.00473 -1.82782 D36 1.15040 -0.00004 0.00138 -0.00068 0.00070 1.15110 D37 1.46750 0.00001 -0.00086 -0.00115 -0.00201 1.46548 D38 -0.60057 -0.00004 -0.00105 -0.00155 -0.00260 -0.60317 D39 -2.62782 0.00001 -0.00089 -0.00106 -0.00196 -2.62978 D40 0.62153 -0.00001 -0.00121 -0.00064 -0.00184 0.61968 D41 -1.45567 -0.00001 -0.00111 -0.00059 -0.00171 -1.45738 D42 2.74160 -0.00002 -0.00118 -0.00072 -0.00190 2.73970 D43 -2.68700 0.00001 0.00043 0.00306 0.00349 -2.68351 D44 1.51899 0.00001 0.00052 0.00310 0.00363 1.52261 D45 -0.56692 0.00001 0.00045 0.00298 0.00344 -0.56349 D46 1.69141 0.00005 -0.00217 0.00180 -0.00037 1.69104 D47 1.90029 0.00005 0.00266 0.00487 0.00753 1.90781 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014812 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-1.284695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013222 -1.388736 -1.886621 2 6 0 0.968710 -1.809082 -0.883385 3 1 0 0.166628 -2.546000 -0.849934 4 1 0 1.912717 -2.312180 -0.678012 5 6 0 0.745622 -0.712102 0.150272 6 6 0 -0.566838 0.039128 -0.154295 7 1 0 -0.501869 0.454815 -1.165267 8 6 0 -1.790839 -0.792171 -0.047135 9 1 0 -1.763144 -1.717898 0.509284 10 6 0 -3.097231 -0.272339 -0.516365 11 1 0 -2.981617 0.354454 -1.403521 12 1 0 -3.576746 0.349296 0.249341 13 1 0 -3.789060 -1.080921 -0.751346 14 6 0 0.783365 -1.254076 1.572501 15 1 0 0.079592 -2.075635 1.693034 16 1 0 0.543019 -0.470882 2.288462 17 1 0 1.782425 -1.631248 1.785491 18 8 0 1.850378 0.197601 0.152873 19 8 0 1.962327 0.853905 -1.103080 20 1 0 1.497928 1.678391 -0.903097 21 8 0 -0.772376 1.155448 0.739971 22 8 0 -0.064905 2.300152 0.257296 23 1 0 -0.792442 2.859376 -0.031854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088649 0.000000 3 H 1.769379 1.089725 0.000000 4 H 1.767082 1.089236 1.770044 0.000000 5 C 2.162956 1.523673 2.167677 2.146722 0.000000 6 C 2.745240 2.511048 2.775747 3.457040 1.542615 7 H 2.492896 2.714275 3.090504 3.704579 2.156055 8 C 3.406223 3.057537 2.748104 4.052748 2.545391 9 H 3.681972 3.067713 2.501448 3.908299 2.726613 10 C 4.474346 4.362128 3.991689 5.411716 3.924961 11 H 4.385298 4.533929 4.316311 5.620659 4.176616 12 H 5.352653 5.157793 4.858394 6.170709 4.451881 13 H 4.944240 4.814979 4.219436 5.833665 4.638133 14 C 3.469366 2.524631 2.813827 2.731270 1.522464 15 H 3.762636 2.738524 2.587567 3.006354 2.164009 16 H 4.300566 3.468805 3.781179 3.750523 2.161271 17 H 3.759640 2.795828 3.223823 2.559197 2.143299 18 O 2.716032 2.424448 3.371644 2.644477 1.431102 19 O 2.558158 2.850797 3.853306 3.194877 2.345984 20 H 3.257227 3.527454 4.429522 4.018380 2.718457 21 O 4.069425 3.801987 4.136453 4.609213 2.477863 22 O 4.400754 4.388088 4.976419 5.104841 3.121231 23 H 4.974640 5.061745 5.550420 5.872002 3.892848 6 7 8 9 10 6 C 0.000000 7 H 1.095026 0.000000 8 C 1.483482 2.113442 0.000000 9 H 2.226797 3.019209 1.080435 0.000000 10 C 2.575072 2.772316 1.482249 2.218420 0.000000 11 H 2.736996 2.493188 2.138336 3.072156 1.092374 12 H 3.052650 3.386314 2.140166 2.762248 1.096663 13 H 3.463191 3.651773 2.138265 2.469668 1.089792 14 C 2.545045 3.473832 3.076216 2.798262 4.515108 15 H 2.881445 3.861498 2.859018 2.219216 4.269137 16 H 2.731109 3.725178 3.317399 3.168425 4.599772 17 H 3.474473 4.275117 4.102534 3.769253 5.563831 18 O 2.441803 2.708638 3.778639 4.105327 5.014735 19 O 2.821476 2.497078 4.232120 4.805520 5.216492 20 H 2.740647 2.359037 4.201468 4.915708 5.007035 21 O 1.445036 2.047925 2.334529 3.048107 3.003650 22 O 2.352354 2.370631 3.554432 4.369467 4.051082 23 H 2.831905 2.674130 3.785608 4.710258 3.918475 11 12 13 14 15 11 H 0.000000 12 H 1.756746 0.000000 13 H 1.771327 1.758400 0.000000 14 C 5.061537 4.830334 5.131990 0.000000 15 H 4.986481 4.618804 4.683046 1.088478 0.000000 16 H 5.170587 4.669387 5.327240 1.088007 1.773283 17 H 6.067034 5.916335 6.146531 1.088919 1.762290 18 O 5.078892 5.430101 5.852819 2.293736 3.267320 19 O 4.978182 5.724072 6.078299 3.604479 4.465999 20 H 4.697824 5.370933 5.965658 3.903659 4.779570 21 O 3.180707 2.958901 4.040514 2.986509 3.474777 22 O 3.879596 4.017329 5.130141 3.883537 4.607574 23 H 3.598415 3.759245 5.002333 4.688028 5.300002 16 17 18 19 20 16 H 0.000000 17 H 1.770751 0.000000 18 O 2.591679 2.452498 0.000000 19 O 3.907947 3.814733 1.421508 0.000000 20 H 3.964502 4.273541 1.852575 0.967180 0.000000 21 O 2.602505 3.922472 2.853243 3.311550 2.850863 22 O 3.489102 4.604770 2.846038 2.837591 2.043415 23 H 4.272931 5.486199 3.755486 3.571861 2.720217 21 22 23 21 O 0.000000 22 O 1.429628 0.000000 23 H 1.870692 0.962107 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 1 0 1.077389 -1.309441 -1.907024 2 6 0 1.046607 -1.749364 -0.911697 3 1 0 0.274331 -2.517996 -0.894505 4 1 0 2.009234 -2.218275 -0.711924 5 6 0 0.777036 -0.681039 0.140725 6 6 0 -0.563309 0.022957 -0.155120 7 1 0 -0.511879 0.459177 -1.158189 8 6 0 -1.753641 -0.858037 -0.067497 9 1 0 -1.690864 -1.791886 0.472249 10 6 0 -3.078241 -0.381990 -0.532124 11 1 0 -2.984961 0.264896 -1.407405 12 1 0 -3.584355 0.206137 0.242877 13 1 0 -3.736703 -1.212974 -0.784200 14 6 0 0.832023 -1.246817 1.553088 15 1 0 0.161080 -2.097693 1.656186 16 1 0 0.558621 -0.486897 2.282149 17 1 0 1.844634 -1.587877 1.762949 18 8 0 1.844777 0.271563 0.163815 19 8 0 1.934324 0.954481 -1.079684 20 1 0 1.436949 1.756136 -0.866599 21 8 0 -0.815695 1.113829 0.758349 22 8 0 -0.152808 2.294262 0.299007 23 1 0 -0.901114 2.829352 0.017285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5747395 1.1154696 0.8610194 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 617.8953056582 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 = 617.8798629741 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 -0.000365 -0.000092 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.156202506 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000618 0.000010107 -0.000021292 2 6 -0.000017692 -0.000015732 -0.000007674 3 1 0.000004046 -0.000009848 -0.000006772 4 1 0.000017520 -0.000001009 0.000008758 5 6 -0.000048544 0.000025792 0.000045466 6 6 0.000034644 0.000015755 0.000024122 7 1 -0.000004329 -0.000020415 -0.000011461 8 6 -0.000026698 0.000005784 0.000004379 9 1 0.000015241 -0.000023362 0.000030276 10 6 0.000036206 -0.000009433 0.000007246 11 1 0.000001786 0.000012501 -0.000012153 12 1 -0.000023469 0.000011469 0.000005877 13 1 -0.000010588 -0.000014580 -0.000001211 14 6 -0.000034472 0.000001732 -0.000022648 15 1 -0.000037264 -0.000017197 0.000001285 16 1 -0.000006681 0.000010760 0.000003997 17 1 0.000014923 -0.000002954 -0.000005083 18 8 0.000033390 0.000046329 -0.000070197 19 8 0.000050747 -0.000055919 0.000040289 20 1 0.000006379 0.000056499 -0.000003140 21 8 -0.000030835 -0.000039109 -0.000005459 22 8 0.000061593 0.000002237 0.000012866 23 1 -0.000036520 0.000010593 -0.000017468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070197 RMS 0.000025672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156350 RMS 0.000029600 Search for a local minimum. Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 4 6 7 8 9 10 11 12 13 14 DE= -9.03D-07 DEPred=-1.28D-06 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 6.8817D-01 5.0675D-02 Trust test= 7.03D-01 RLast= 1.69D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00067 0.00326 0.00331 0.00613 0.00726 Eigenvalues --- 0.00874 0.00888 0.01399 0.02009 0.03804 Eigenvalues --- 0.04579 0.04697 0.05523 0.05536 0.05699 Eigenvalues --- 0.05744 0.06028 0.06334 0.07151 0.07255 Eigenvalues --- 0.08114 0.09385 0.14787 0.15877 0.15968 Eigenvalues --- 0.15997 0.16000 0.16005 0.16009 0.16029 Eigenvalues --- 0.16043 0.16058 0.16416 0.16738 0.17400 Eigenvalues --- 0.17851 0.18758 0.21270 0.22450 0.26836 Eigenvalues --- 0.29201 0.29829 0.30481 0.32750 0.33323 Eigenvalues --- 0.33387 0.33957 0.34006 0.34108 0.34201 Eigenvalues --- 0.34255 0.34265 0.34326 0.34413 0.34546 Eigenvalues --- 0.34879 0.35202 0.35796 0.39026 0.42428 Eigenvalues --- 0.47705 0.52191 0.56538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.08643955D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69164 0.48470 -0.26104 0.01395 0.07075 Iteration 1 RMS(Cart)= 0.00210482 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00003 -0.00001 0.00005 0.00004 2.05729 R2 2.05928 0.00000 0.00000 0.00000 0.00000 2.05929 R3 2.05836 0.00002 -0.00001 0.00003 0.00002 2.05838 R4 2.87932 0.00003 -0.00002 0.00012 0.00010 2.87943 R5 2.91512 -0.00005 -0.00002 -0.00015 -0.00016 2.91496 R6 2.87704 -0.00002 -0.00005 0.00005 -0.00001 2.87703 R7 2.70439 0.00010 0.00009 -0.00001 0.00008 2.70447 R8 2.06930 0.00000 -0.00010 0.00007 -0.00003 2.06927 R9 2.80338 0.00002 -0.00001 0.00008 0.00008 2.80345 R10 2.73072 -0.00002 0.00007 -0.00007 0.00000 2.73072 R11 2.04173 0.00004 0.00002 0.00004 0.00007 2.04179 R12 2.80105 -0.00001 0.00000 -0.00004 -0.00004 2.80100 R13 2.06429 0.00002 -0.00005 0.00004 -0.00001 2.06427 R14 2.07239 0.00002 0.00000 0.00004 0.00005 2.07244 R15 2.05941 0.00002 0.00002 0.00003 0.00005 2.05946 R16 2.05693 0.00004 0.00000 0.00005 0.00005 2.05697 R17 2.05604 0.00001 -0.00003 0.00005 0.00002 2.05606 R18 2.05776 0.00001 0.00000 0.00000 0.00000 2.05776 R19 2.68626 -0.00003 0.00003 -0.00015 -0.00012 2.68614 R20 1.82771 0.00005 -0.00002 0.00004 0.00002 1.82772 R21 2.70161 0.00002 0.00008 0.00011 0.00019 2.70180 R22 1.81812 0.00004 -0.00002 0.00004 0.00002 1.81813 A1 1.89599 -0.00001 0.00001 -0.00001 0.00000 1.89599 A2 1.89300 0.00000 0.00002 -0.00003 -0.00001 1.89299 A3 1.93175 0.00000 -0.00005 0.00003 -0.00002 1.93173 A4 1.89629 0.00000 0.00002 0.00001 0.00002 1.89631 A5 1.93721 0.00002 -0.00001 0.00008 0.00007 1.93728 A6 1.90871 -0.00001 0.00002 -0.00008 -0.00006 1.90865 A7 1.91903 0.00001 -0.00001 -0.00012 -0.00013 1.91890 A8 1.95391 0.00003 -0.00011 0.00011 0.00000 1.95391 A9 1.92395 -0.00004 -0.00004 -0.00009 -0.00013 1.92382 A10 1.95939 -0.00007 -0.00010 -0.00009 -0.00019 1.95920 A11 1.92579 0.00006 0.00032 0.00002 0.00034 1.92613 A12 1.77772 0.00001 -0.00005 0.00018 0.00013 1.77785 A13 1.89301 0.00001 0.00007 0.00008 0.00015 1.89316 A14 1.99855 -0.00007 -0.00006 -0.00031 -0.00037 1.99818 A15 1.95523 0.00003 -0.00005 0.00028 0.00024 1.95547 A16 1.90537 0.00003 0.00014 0.00002 0.00016 1.90553 A17 1.86140 0.00000 0.00011 0.00010 0.00020 1.86160 A18 1.84506 0.00000 -0.00021 -0.00014 -0.00035 1.84471 A19 2.08999 -0.00003 -0.00023 -0.00009 -0.00031 2.08968 A20 2.10343 0.00003 0.00018 0.00011 0.00030 2.10373 A21 2.07843 0.00000 -0.00015 0.00007 -0.00006 2.07837 A22 1.94448 0.00000 0.00005 0.00001 0.00006 1.94454 A23 1.94243 0.00002 -0.00005 0.00014 0.00009 1.94252 A24 1.94718 -0.00001 -0.00001 -0.00008 -0.00009 1.94709 A25 1.86301 -0.00001 0.00011 -0.00006 0.00006 1.86307 A26 1.89421 0.00000 0.00000 0.00003 0.00003 1.89424 A27 1.86873 -0.00001 -0.00010 -0.00005 -0.00015 1.86858 A28 1.93489 -0.00001 -0.00007 0.00008 0.00001 1.93490 A29 1.93157 0.00000 -0.00002 0.00002 0.00000 1.93157 A30 1.90579 -0.00001 0.00001 -0.00010 -0.00009 1.90571 A31 1.90458 0.00000 0.00005 -0.00005 0.00000 1.90458 A32 1.88611 0.00001 0.00000 0.00004 0.00004 1.88615 A33 1.90001 0.00001 0.00003 0.00001 0.00004 1.90005 A34 1.93122 0.00016 0.00020 0.00001 0.00021 1.93144 A35 1.74475 0.00004 -0.00014 0.00041 0.00026 1.74501 A36 1.91689 0.00000 -0.00010 0.00024 0.00014 1.91704 A37 1.76467 -0.00002 -0.00018 0.00010 -0.00007 1.76460 D1 1.02605 0.00004 0.00026 -0.00016 0.00009 1.02614 D2 -3.06651 -0.00002 0.00003 -0.00028 -0.00025 -3.06676 D3 -1.10089 -0.00001 -0.00011 -0.00006 -0.00017 -1.10106 D4 -1.08068 0.00003 0.00029 -0.00023 0.00006 -1.08062 D5 1.10995 -0.00002 0.00007 -0.00035 -0.00028 1.10967 D6 3.07556 -0.00002 -0.00008 -0.00012 -0.00020 3.07536 D7 3.11055 0.00003 0.00026 -0.00023 0.00003 3.11058 D8 -0.98200 -0.00003 0.00004 -0.00036 -0.00032 -0.98232 D9 0.98361 -0.00002 -0.00011 -0.00013 -0.00023 0.98337 D10 -1.01587 0.00002 0.00142 0.00044 0.00186 -1.01402 D11 1.11667 0.00002 0.00162 0.00030 0.00192 1.11860 D12 -3.06571 0.00000 0.00127 0.00010 0.00137 -3.06433 D13 3.07981 0.00003 0.00165 0.00045 0.00210 3.08191 D14 -1.07083 0.00003 0.00185 0.00031 0.00216 -1.06866 D15 1.02998 0.00000 0.00150 0.00011 0.00161 1.03159 D16 1.10997 0.00001 0.00158 0.00026 0.00184 1.11181 D17 -3.04066 0.00002 0.00178 0.00013 0.00191 -3.03876 D18 -0.93986 -0.00001 0.00143 -0.00007 0.00136 -0.93851 D19 -0.94632 -0.00001 0.00032 -0.00031 0.00001 -0.94631 D20 -3.06222 0.00000 0.00031 -0.00031 0.00001 -3.06222 D21 1.12977 -0.00001 0.00028 -0.00027 0.00000 1.12978 D22 1.22195 -0.00003 0.00014 -0.00045 -0.00031 1.22164 D23 -0.89395 -0.00002 0.00013 -0.00045 -0.00031 -0.89427 D24 -2.98514 -0.00002 0.00010 -0.00041 -0.00031 -2.98546 D25 -3.00146 0.00002 0.00044 -0.00036 0.00008 -3.00138 D26 1.16582 0.00002 0.00044 -0.00036 0.00008 1.16590 D27 -0.92537 0.00002 0.00040 -0.00032 0.00008 -0.92529 D28 1.09714 -0.00002 -0.00107 -0.00019 -0.00127 1.09587 D29 -1.02580 -0.00005 -0.00125 0.00000 -0.00125 -1.02704 D30 -3.10950 0.00000 -0.00125 -0.00001 -0.00126 -3.11076 D31 0.33308 0.00001 0.00434 -0.00078 0.00356 0.33664 D32 -2.97118 0.00001 0.00313 -0.00011 0.00301 -2.96816 D33 2.45889 0.00000 0.00451 -0.00088 0.00362 2.46251 D34 -0.84537 0.00000 0.00329 -0.00022 0.00307 -0.84230 D35 -1.82782 0.00001 0.00459 -0.00083 0.00376 -1.82407 D36 1.15110 0.00001 0.00337 -0.00017 0.00321 1.15431 D37 1.46548 0.00003 -0.00040 -0.00036 -0.00076 1.46472 D38 -0.60317 -0.00001 -0.00052 -0.00068 -0.00120 -0.60437 D39 -2.62978 -0.00004 -0.00064 -0.00068 -0.00131 -2.63109 D40 0.61968 0.00000 -0.00120 -0.00009 -0.00129 0.61839 D41 -1.45738 0.00000 -0.00134 -0.00013 -0.00146 -1.45884 D42 2.73970 0.00000 -0.00117 -0.00011 -0.00127 2.73843 D43 -2.68351 0.00000 -0.00241 0.00055 -0.00186 -2.68537 D44 1.52261 -0.00001 -0.00256 0.00052 -0.00203 1.52058 D45 -0.56349 0.00000 -0.00239 0.00054 -0.00184 -0.56533 D46 1.69104 0.00005 -0.00075 0.00144 0.00069 1.69173 D47 1.90781 -0.00001 -0.00029 -0.00131 -0.00160 1.90622 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011614 0.001800 NO RMS Displacement 0.002106 0.001200 NO Predicted change in Energy=-3.944269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012919 -1.386697 -1.887231 2 6 0 0.968306 -1.807904 -0.884334 3 1 0 0.166154 -2.544778 -0.851561 4 1 0 1.912278 -2.311244 -0.679334 5 6 0 0.745346 -0.711714 0.150266 6 6 0 -0.567010 0.039733 -0.153785 7 1 0 -0.502892 0.454618 -1.165121 8 6 0 -1.790976 -0.791437 -0.044669 9 1 0 -1.763329 -1.714985 0.515430 10 6 0 -3.097296 -0.273816 -0.516466 11 1 0 -2.981350 0.351027 -1.404944 12 1 0 -3.578317 0.349064 0.247315 13 1 0 -3.788141 -1.083614 -0.750267 14 6 0 0.782602 -1.254941 1.572026 15 1 0 0.078524 -2.076400 1.691695 16 1 0 0.542351 -0.472290 2.288628 17 1 0 1.781520 -1.632602 1.784817 18 8 0 1.850462 0.197616 0.153692 19 8 0 1.964005 0.853782 -1.102118 20 1 0 1.500357 1.678840 -0.902704 21 8 0 -0.771963 1.156554 0.739990 22 8 0 -0.063754 2.300812 0.257037 23 1 0 -0.790930 2.859671 -0.033749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088672 0.000000 3 H 1.769399 1.089727 0.000000 4 H 1.767101 1.089247 1.770070 0.000000 5 C 2.163005 1.523726 2.167774 2.146733 0.000000 6 C 2.745125 2.510908 2.775629 3.456900 1.542529 7 H 2.491900 2.713350 3.089065 3.703920 2.156078 8 C 3.407520 3.058084 2.748752 4.052987 2.545051 9 H 3.686204 3.070798 2.506017 3.910635 2.726416 10 C 4.473406 4.360948 3.989945 5.410496 3.924561 11 H 4.382518 4.531202 4.312621 5.617987 4.175686 12 H 5.352439 5.157996 4.858284 6.171106 4.452946 13 H 4.943149 4.813143 4.216837 5.831541 4.637000 14 C 3.469418 2.524670 2.813798 2.731403 1.522460 15 H 3.762644 2.738563 2.587509 3.006589 2.164029 16 H 4.300625 3.468861 3.781206 3.750633 2.161279 17 H 3.759674 2.795786 3.223656 2.559237 2.143234 18 O 2.716044 2.424419 3.371669 2.644264 1.431144 19 O 2.557481 2.850161 3.852954 3.193558 2.346140 20 H 3.256441 3.527152 4.429635 4.017505 2.719105 21 O 4.068933 3.801970 4.136781 4.609257 2.477988 22 O 4.399413 4.387416 4.976102 5.104170 3.121114 23 H 4.972013 5.060105 5.549135 5.870475 3.892146 6 7 8 9 10 6 C 0.000000 7 H 1.095008 0.000000 8 C 1.483524 2.113582 0.000000 9 H 2.226671 3.019956 1.080471 0.000000 10 C 2.575305 2.771697 1.482226 2.218388 0.000000 11 H 2.737031 2.492188 2.138354 3.072428 1.092366 12 H 3.053611 3.385906 2.140230 2.761588 1.096687 13 H 3.463146 3.651181 2.138201 2.469916 1.089817 14 C 2.544809 3.473767 3.074384 2.794601 4.514200 15 H 2.881063 3.860764 2.856768 2.215094 4.267448 16 H 2.730976 3.725598 3.315199 3.163018 4.599454 17 H 3.474259 4.275180 4.100891 3.766176 5.562827 18 O 2.442056 2.709906 3.778577 4.104678 5.015144 19 O 2.822773 2.499776 4.233772 4.807083 5.218355 20 H 2.742546 2.362326 4.203732 4.917397 5.010035 21 O 1.445036 2.048063 2.334254 3.046140 3.005297 22 O 2.352556 2.371457 3.554761 4.368289 4.053319 23 H 2.831360 2.673434 3.785604 4.708996 3.920597 11 12 13 14 15 11 H 0.000000 12 H 1.756796 0.000000 13 H 1.771357 1.758341 0.000000 14 C 5.060514 4.831698 5.129725 0.000000 15 H 4.984415 4.619697 4.679733 1.088504 0.000000 16 H 5.170763 4.671347 5.325576 1.088017 1.773311 17 H 6.065829 5.917666 6.144035 1.088920 1.762335 18 O 5.079300 5.431698 5.852566 2.293887 3.267470 19 O 4.980060 5.726521 6.079842 3.604646 4.466138 20 H 4.701173 5.374363 5.968466 3.904680 4.780621 21 O 3.182923 2.961484 4.041849 2.987350 3.475782 22 O 3.882809 4.020145 5.132256 3.884442 4.608521 23 H 3.601584 3.761870 5.004614 4.688768 5.300746 16 17 18 19 20 16 H 0.000000 17 H 1.770788 0.000000 18 O 2.591888 2.452553 0.000000 19 O 3.908546 3.814420 1.421445 0.000000 20 H 3.966073 4.274046 1.852720 0.967190 0.000000 21 O 2.603620 3.923179 2.853142 3.312183 2.852133 22 O 3.490677 4.605529 2.845758 2.837782 2.044087 23 H 4.274698 5.486821 3.754814 3.571369 2.720192 21 22 23 21 O 0.000000 22 O 1.429731 0.000000 23 H 1.870733 0.962115 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 1 0 1.075562 -1.308820 -1.907697 2 6 0 1.043932 -1.749641 -0.912769 3 1 0 0.270592 -2.517224 -0.896482 4 1 0 2.005884 -2.220046 -0.713204 5 6 0 0.775668 -0.681855 0.140611 6 6 0 -0.563609 0.024104 -0.154945 7 1 0 -0.512219 0.459511 -1.158350 8 6 0 -1.755073 -0.855265 -0.065692 9 1 0 -1.693760 -1.787130 0.477710 10 6 0 -3.078791 -0.379632 -0.533172 11 1 0 -2.984077 0.265292 -1.409737 12 1 0 -3.585860 0.210307 0.239859 13 1 0 -3.737244 -1.210943 -0.784297 14 6 0 0.829183 -1.249081 1.552445 15 1 0 0.156814 -2.098994 1.654467 16 1 0 0.556718 -0.489418 2.282142 17 1 0 1.841186 -1.591954 1.762290 18 8 0 1.845003 0.268992 0.164828 19 8 0 1.937298 0.951815 -1.078449 20 1 0 1.441642 1.754704 -0.865963 21 8 0 -0.814219 1.115760 0.758078 22 8 0 -0.148954 2.294962 0.298691 23 1 0 -0.896129 2.830717 0.015210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5746849 1.1153376 0.8608402 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 617.8709322095 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 = 617.8554902853 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000122 0.000692 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.156202925 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002068 0.000003042 -0.000003121 2 6 -0.000010920 -0.000007996 0.000001522 3 1 -0.000008408 -0.000005079 0.000003384 4 1 0.000010342 -0.000002740 0.000005157 5 6 -0.000003840 0.000001529 0.000006626 6 6 0.000001664 0.000041633 0.000014958 7 1 -0.000000922 -0.000001341 -0.000013659 8 6 -0.000015223 -0.000014056 -0.000021354 9 1 -0.000009650 -0.000000904 0.000001429 10 6 0.000022248 -0.000001251 0.000003903 11 1 0.000000308 0.000007374 -0.000008718 12 1 -0.000010183 0.000007246 0.000004780 13 1 -0.000008355 -0.000006650 -0.000002688 14 6 0.000004212 0.000002141 -0.000018923 15 1 0.000004294 -0.000002564 0.000005867 16 1 -0.000003543 0.000009434 0.000005663 17 1 0.000009359 -0.000002889 0.000007458 18 8 0.000011439 0.000028510 -0.000004132 19 8 0.000011978 -0.000043427 -0.000001069 20 1 -0.000011199 0.000018404 0.000024118 21 8 0.000004109 -0.000000729 -0.000010858 22 8 0.000032597 -0.000044710 0.000008672 23 1 -0.000032376 0.000015020 -0.000009015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044710 RMS 0.000014235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035986 RMS 0.000011086 Search for a local minimum. Step number 15 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 4 6 7 8 9 10 11 12 13 14 15 DE= -4.19D-07 DEPred=-3.94D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.13D-02 DXMaxT set to 4.09D-01 ITU= 0 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00078 0.00325 0.00334 0.00698 0.00799 Eigenvalues --- 0.00878 0.00892 0.01400 0.02018 0.03734 Eigenvalues --- 0.04585 0.04701 0.05528 0.05548 0.05695 Eigenvalues --- 0.05745 0.06023 0.06356 0.07154 0.07253 Eigenvalues --- 0.08092 0.09380 0.15028 0.15880 0.15970 Eigenvalues --- 0.15996 0.16000 0.16004 0.16019 0.16028 Eigenvalues --- 0.16053 0.16132 0.16446 0.16832 0.17593 Eigenvalues --- 0.18099 0.18920 0.21771 0.23143 0.26608 Eigenvalues --- 0.29170 0.29951 0.30513 0.32820 0.33323 Eigenvalues --- 0.33340 0.33959 0.34015 0.34117 0.34207 Eigenvalues --- 0.34256 0.34322 0.34338 0.34424 0.34536 Eigenvalues --- 0.34853 0.35315 0.35948 0.38658 0.42050 Eigenvalues --- 0.48430 0.52162 0.56706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.30955429D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77283 0.20053 0.04107 -0.04377 0.02933 Iteration 1 RMS(Cart)= 0.00038451 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 0.00001 0.00000 0.00002 0.00001 2.05731 R2 2.05929 0.00001 0.00001 0.00000 0.00001 2.05930 R3 2.05838 0.00001 0.00001 0.00002 0.00002 2.05840 R4 2.87943 0.00001 -0.00003 0.00005 0.00002 2.87945 R5 2.91496 0.00002 0.00005 -0.00001 0.00004 2.91500 R6 2.87703 -0.00001 -0.00001 -0.00001 -0.00002 2.87701 R7 2.70447 0.00001 0.00000 0.00004 0.00004 2.70451 R8 2.06927 0.00001 0.00000 0.00003 0.00002 2.06929 R9 2.80345 0.00002 -0.00002 0.00007 0.00006 2.80351 R10 2.73072 -0.00003 0.00001 -0.00008 -0.00007 2.73065 R11 2.04179 0.00000 0.00000 0.00001 0.00001 2.04180 R12 2.80100 0.00000 0.00001 -0.00002 -0.00001 2.80099 R13 2.06427 0.00001 0.00000 0.00002 0.00002 2.06430 R14 2.07244 0.00001 0.00001 0.00002 0.00003 2.07247 R15 2.05946 0.00001 0.00001 0.00002 0.00002 2.05948 R16 2.05697 0.00000 0.00000 0.00001 0.00000 2.05698 R17 2.05606 0.00001 0.00000 0.00001 0.00002 2.05607 R18 2.05776 0.00001 0.00001 0.00002 0.00003 2.05779 R19 2.68614 -0.00003 0.00004 -0.00011 -0.00007 2.68607 R20 1.82772 0.00003 0.00002 0.00001 0.00003 1.82776 R21 2.70180 -0.00003 -0.00005 -0.00002 -0.00006 2.70174 R22 1.81813 0.00004 0.00002 0.00003 0.00005 1.81818 A1 1.89599 0.00000 0.00001 0.00000 0.00001 1.89600 A2 1.89299 0.00000 0.00001 -0.00001 0.00000 1.89299 A3 1.93173 0.00000 -0.00001 0.00000 -0.00001 1.93173 A4 1.89631 0.00000 0.00001 0.00001 0.00002 1.89633 A5 1.93728 0.00000 -0.00003 0.00003 0.00000 1.93728 A6 1.90865 0.00000 0.00002 -0.00003 -0.00002 1.90863 A7 1.91890 -0.00001 0.00002 -0.00002 0.00000 1.91890 A8 1.95391 0.00000 -0.00002 0.00001 -0.00001 1.95390 A9 1.92382 0.00001 0.00004 -0.00001 0.00003 1.92385 A10 1.95920 0.00002 0.00005 0.00001 0.00006 1.95926 A11 1.92613 0.00000 -0.00005 0.00007 0.00002 1.92615 A12 1.77785 -0.00002 -0.00004 -0.00006 -0.00010 1.77775 A13 1.89316 0.00000 -0.00001 -0.00002 -0.00004 1.89312 A14 1.99818 0.00003 0.00007 0.00001 0.00008 1.99826 A15 1.95547 -0.00002 -0.00009 0.00005 -0.00004 1.95543 A16 1.90553 -0.00001 -0.00002 -0.00005 -0.00007 1.90546 A17 1.86160 0.00001 -0.00001 0.00002 0.00002 1.86162 A18 1.84471 0.00000 0.00006 -0.00001 0.00005 1.84476 A19 2.08968 0.00001 0.00002 0.00003 0.00006 2.08974 A20 2.10373 -0.00001 -0.00004 -0.00002 -0.00005 2.10367 A21 2.07837 0.00000 -0.00003 0.00000 -0.00003 2.07834 A22 1.94454 0.00000 0.00001 0.00000 0.00001 1.94455 A23 1.94252 0.00001 -0.00003 0.00006 0.00003 1.94255 A24 1.94709 0.00000 0.00001 -0.00001 0.00000 1.94709 A25 1.86307 0.00000 0.00002 -0.00004 -0.00002 1.86304 A26 1.89424 0.00000 -0.00001 0.00001 0.00000 1.89424 A27 1.86858 0.00000 0.00000 -0.00003 -0.00003 1.86855 A28 1.93490 0.00001 -0.00001 0.00006 0.00005 1.93495 A29 1.93157 -0.00001 -0.00001 -0.00002 -0.00002 1.93155 A30 1.90571 0.00000 0.00002 -0.00002 0.00000 1.90571 A31 1.90458 0.00000 0.00002 -0.00002 0.00000 1.90458 A32 1.88615 -0.00001 -0.00001 0.00000 -0.00001 1.88613 A33 1.90005 0.00000 -0.00001 0.00000 -0.00001 1.90004 A34 1.93144 -0.00001 -0.00003 0.00004 0.00001 1.93144 A35 1.74501 -0.00003 -0.00010 -0.00004 -0.00014 1.74487 A36 1.91704 -0.00003 -0.00007 -0.00001 -0.00008 1.91696 A37 1.76460 -0.00002 -0.00002 -0.00006 -0.00007 1.76453 D1 1.02614 0.00000 0.00003 -0.00013 -0.00011 1.02603 D2 -3.06676 0.00001 0.00009 -0.00013 -0.00004 -3.06680 D3 -1.10106 0.00000 0.00005 -0.00021 -0.00015 -1.10121 D4 -1.08062 -0.00001 0.00004 -0.00015 -0.00012 -1.08073 D5 1.10967 0.00001 0.00010 -0.00015 -0.00005 1.10962 D6 3.07536 0.00000 0.00007 -0.00023 -0.00016 3.07520 D7 3.11058 -0.00001 0.00004 -0.00017 -0.00013 3.11045 D8 -0.98232 0.00001 0.00010 -0.00016 -0.00006 -0.98239 D9 0.98337 0.00000 0.00007 -0.00024 -0.00017 0.98320 D10 -1.01402 0.00000 -0.00027 -0.00010 -0.00037 -1.01439 D11 1.11860 -0.00001 -0.00026 -0.00017 -0.00044 1.11816 D12 -3.06433 0.00000 -0.00020 -0.00015 -0.00034 -3.06468 D13 3.08191 -0.00001 -0.00030 -0.00010 -0.00040 3.08151 D14 -1.06866 -0.00001 -0.00029 -0.00018 -0.00046 -1.06912 D15 1.03159 0.00000 -0.00022 -0.00015 -0.00037 1.03122 D16 1.11181 0.00000 -0.00024 -0.00008 -0.00032 1.11149 D17 -3.03876 0.00000 -0.00023 -0.00015 -0.00038 -3.03914 D18 -0.93851 0.00000 -0.00016 -0.00013 -0.00029 -0.93880 D19 -0.94631 0.00000 0.00014 0.00003 0.00017 -0.94614 D20 -3.06222 0.00000 0.00013 0.00002 0.00015 -3.06207 D21 1.12978 0.00000 0.00014 0.00005 0.00018 1.12996 D22 1.22164 0.00000 0.00019 0.00001 0.00021 1.22185 D23 -0.89427 0.00000 0.00018 0.00001 0.00019 -0.89408 D24 -2.98546 0.00000 0.00019 0.00003 0.00022 -2.98524 D25 -3.00138 0.00000 0.00012 0.00007 0.00020 -3.00118 D26 1.16590 0.00000 0.00011 0.00007 0.00018 1.16608 D27 -0.92529 0.00000 0.00012 0.00009 0.00021 -0.92508 D28 1.09587 0.00000 0.00020 -0.00006 0.00014 1.09601 D29 -1.02704 0.00001 0.00018 -0.00007 0.00011 -1.02694 D30 -3.11076 0.00000 0.00017 -0.00009 0.00009 -3.11067 D31 0.33664 0.00000 0.00031 -0.00066 -0.00035 0.33629 D32 -2.96816 -0.00001 0.00004 -0.00058 -0.00054 -2.96871 D33 2.46251 0.00000 0.00032 -0.00072 -0.00039 2.46211 D34 -0.84230 0.00000 0.00005 -0.00064 -0.00059 -0.84289 D35 -1.82407 0.00000 0.00033 -0.00072 -0.00039 -1.82445 D36 1.15431 0.00000 0.00006 -0.00064 -0.00058 1.15373 D37 1.46472 -0.00001 0.00012 -0.00026 -0.00015 1.46458 D38 -0.60437 0.00000 0.00019 -0.00028 -0.00009 -0.60446 D39 -2.63109 0.00001 0.00020 -0.00023 -0.00004 -2.63113 D40 0.61839 0.00000 0.00005 0.00013 0.00018 0.61857 D41 -1.45884 0.00000 0.00004 0.00014 0.00018 -1.45867 D42 2.73843 0.00000 0.00005 0.00014 0.00019 2.73862 D43 -2.68537 0.00000 -0.00022 0.00021 -0.00001 -2.68538 D44 1.52058 0.00000 -0.00022 0.00022 -0.00001 1.52057 D45 -0.56533 0.00000 -0.00021 0.00022 0.00000 -0.56533 D46 1.69173 0.00001 -0.00005 0.00036 0.00032 1.69205 D47 1.90622 0.00000 0.00022 0.00015 0.00037 1.90659 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001810 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-3.239315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012743 -1.387094 -1.887169 2 6 0 0.968295 -1.808115 -0.884179 3 1 0 0.166223 -2.545074 -0.851156 4 1 0 1.912367 -2.311300 -0.679188 5 6 0 0.745348 -0.711729 0.150236 6 6 0 -0.567059 0.039636 -0.153900 7 1 0 -0.502807 0.454650 -1.165190 8 6 0 -1.791041 -0.791615 -0.045173 9 1 0 -1.763439 -1.715447 0.514472 10 6 0 -3.097376 -0.273621 -0.516506 11 1 0 -2.981510 0.351658 -1.404702 12 1 0 -3.578242 0.348949 0.247648 13 1 0 -3.788359 -1.083235 -0.750592 14 6 0 0.782774 -1.254688 1.572082 15 1 0 0.078905 -2.076295 1.691973 16 1 0 0.542376 -0.471936 2.288539 17 1 0 1.781804 -1.632072 1.784920 18 8 0 1.850462 0.197634 0.153519 19 8 0 1.963894 0.853717 -1.102304 20 1 0 1.500477 1.678874 -0.902677 21 8 0 -0.772171 1.156300 0.739973 22 8 0 -0.063815 2.300529 0.257265 23 1 0 -0.790982 2.859572 -0.033278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088680 0.000000 3 H 1.769417 1.089734 0.000000 4 H 1.767116 1.089260 1.770097 0.000000 5 C 2.163016 1.523739 2.167793 2.146743 0.000000 6 C 2.745096 2.510937 2.775715 3.456932 1.542550 7 H 2.492021 2.713524 3.089427 3.704017 2.156079 8 C 3.407162 3.057964 2.748656 4.052980 2.545159 9 H 3.685496 3.070372 2.505357 3.910423 2.726559 10 C 4.473435 4.361140 3.990309 5.410742 3.924667 11 H 4.382931 4.531724 4.313431 5.618518 4.175895 12 H 5.352423 5.158000 4.858370 6.171121 4.452860 13 H 4.943149 4.813425 4.217322 5.831940 4.637242 14 C 3.469414 2.524662 2.813772 2.731415 1.522449 15 H 3.762620 2.738521 2.587447 3.006529 2.164056 16 H 4.300616 3.468850 3.781148 3.750672 2.161258 17 H 3.759748 2.795867 3.223751 2.559341 2.143236 18 O 2.716164 2.424472 3.371718 2.644236 1.431164 19 O 2.557721 2.850289 3.853113 3.193590 2.346132 20 H 3.256880 3.527414 4.429969 4.017597 2.719160 21 O 4.068986 3.801953 4.136718 4.609231 2.477940 22 O 4.399561 4.387380 4.976081 5.104038 3.120881 23 H 4.972374 5.060275 5.549357 5.870537 3.892066 6 7 8 9 10 6 C 0.000000 7 H 1.095021 0.000000 8 C 1.483554 2.113567 0.000000 9 H 2.226738 3.019897 1.080476 0.000000 10 C 2.575290 2.771816 1.482223 2.218370 0.000000 11 H 2.737049 2.492377 2.138366 3.072434 1.092379 12 H 3.053546 3.386087 2.140261 2.761601 1.096703 13 H 3.463186 3.651279 2.138209 2.469895 1.089830 14 C 2.544865 3.473789 3.074813 2.795360 4.514450 15 H 2.881264 3.861017 2.857408 2.216067 4.267994 16 H 2.730945 3.725482 3.315606 3.163925 4.599501 17 H 3.474304 4.275161 4.101320 3.766927 5.563124 18 O 2.442105 2.709783 3.778709 4.104929 5.015189 19 O 2.822750 2.499564 4.233696 4.807034 5.218286 20 H 2.742713 2.362368 4.203894 4.917608 5.010152 21 O 1.444997 2.048051 2.334293 3.046374 3.004995 22 O 2.352434 2.371362 3.554734 4.368402 4.053081 23 H 2.831383 2.673559 3.785687 4.709193 3.920442 11 12 13 14 15 11 H 0.000000 12 H 1.756804 0.000000 13 H 1.771379 1.758347 0.000000 14 C 5.060773 4.831588 5.130251 0.000000 15 H 4.985027 4.619806 4.680601 1.088505 0.000000 16 H 5.170698 4.671037 5.325907 1.088027 1.773321 17 H 6.066138 5.917579 6.144653 1.088935 1.762339 18 O 5.079343 5.431628 5.852722 2.293800 3.267416 19 O 4.980013 5.726468 6.079795 3.604547 4.466110 20 H 4.701249 5.374508 5.968599 3.904525 4.780625 21 O 3.182492 2.961120 4.041620 2.987160 3.475673 22 O 3.882420 4.019945 5.132043 3.883944 4.608182 23 H 3.601229 3.761777 5.004452 4.688392 5.300564 16 17 18 19 20 16 H 0.000000 17 H 1.770799 0.000000 18 O 2.591857 2.452347 0.000000 19 O 3.908437 3.814232 1.421409 0.000000 20 H 3.965829 4.273720 1.852596 0.967207 0.000000 21 O 2.603314 3.922974 2.853274 3.312339 2.852422 22 O 3.490000 4.604931 2.845590 2.837832 2.044243 23 H 4.274064 5.486341 3.754735 3.571499 2.720421 21 22 23 21 O 0.000000 22 O 1.429698 0.000000 23 H 1.870670 0.962142 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 1 0 1.075474 -1.309258 -1.907518 2 6 0 1.044084 -1.749794 -0.912447 3 1 0 0.270895 -2.517533 -0.895805 4 1 0 2.006181 -2.219933 -0.712883 5 6 0 0.775771 -0.681732 0.140659 6 6 0 -0.563630 0.023995 -0.154998 7 1 0 -0.512193 0.459442 -1.158398 8 6 0 -1.755022 -0.855549 -0.065999 9 1 0 -1.693634 -1.787632 0.477032 10 6 0 -3.078834 -0.379718 -0.533000 11 1 0 -2.984313 0.265557 -1.409344 12 1 0 -3.585758 0.209939 0.240362 13 1 0 -3.737366 -1.210930 -0.784299 14 6 0 0.829557 -1.248542 1.552637 15 1 0 0.157483 -2.098650 1.654990 16 1 0 0.556903 -0.488734 2.282127 17 1 0 1.841700 -1.591022 1.762524 18 8 0 1.845018 0.269252 0.164595 19 8 0 1.937091 0.951876 -1.078767 20 1 0 1.441597 1.754844 -0.866123 21 8 0 -0.814454 1.115552 0.758024 22 8 0 -0.149169 2.294742 0.298740 23 1 0 -0.896403 2.830581 0.015485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5747806 1.1152845 0.8608568 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 617.8724104240 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 = 617.8569684167 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000021 -0.000051 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -537.156202953 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001432 -0.000000222 -0.000000642 2 6 -0.000001799 -0.000000291 0.000000869 3 1 -0.000002302 -0.000000745 0.000002433 4 1 0.000002309 -0.000000166 0.000003235 5 6 -0.000004723 -0.000008307 0.000006652 6 6 0.000005828 0.000024785 0.000008032 7 1 0.000000816 -0.000002304 -0.000007292 8 6 -0.000002141 -0.000007647 -0.000004426 9 1 -0.000001428 -0.000000305 0.000002403 10 6 0.000008740 0.000002226 -0.000000320 11 1 0.000000237 0.000002565 -0.000003385 12 1 -0.000002984 0.000001826 -0.000000495 13 1 -0.000001803 -0.000001495 -0.000002941 14 6 -0.000002630 -0.000000350 -0.000004193 15 1 -0.000003052 -0.000000942 0.000001788 16 1 -0.000001826 0.000002956 0.000002519 17 1 0.000000813 0.000000076 0.000003214 18 8 0.000003176 0.000000306 0.000004352 19 8 0.000001378 -0.000006548 -0.000002009 20 1 -0.000003153 0.000006671 0.000000164 21 8 -0.000000308 -0.000013412 -0.000005805 22 8 0.000008586 -0.000004047 0.000000234 23 1 -0.000005167 0.000005370 -0.000004385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024785 RMS 0.000005017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013954 RMS 0.000002686 Search for a local minimum. Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -2.76D-08 DEPred=-3.24D-08 R= 8.51D-01 Trust test= 8.51D-01 RLast= 1.91D-03 DXMaxT set to 4.09D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00081 0.00322 0.00334 0.00687 0.00771 Eigenvalues --- 0.00854 0.00892 0.01394 0.02043 0.03756 Eigenvalues --- 0.04596 0.04631 0.05527 0.05544 0.05696 Eigenvalues --- 0.05739 0.06015 0.06585 0.07150 0.07244 Eigenvalues --- 0.08104 0.09407 0.15073 0.15802 0.15933 Eigenvalues --- 0.15978 0.16000 0.16003 0.16008 0.16021 Eigenvalues --- 0.16064 0.16139 0.16504 0.16852 0.17845 Eigenvalues --- 0.18415 0.18986 0.21666 0.23936 0.26849 Eigenvalues --- 0.29159 0.30392 0.31159 0.32807 0.33036 Eigenvalues --- 0.33353 0.33965 0.33994 0.34154 0.34212 Eigenvalues --- 0.34241 0.34265 0.34329 0.34424 0.34580 Eigenvalues --- 0.34941 0.35482 0.35734 0.39276 0.42116 Eigenvalues --- 0.47393 0.52166 0.54553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.47607701D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02027 -0.03078 0.01286 -0.01144 0.00910 Iteration 1 RMS(Cart)= 0.00008591 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05731 0.00000 0.00000 0.00000 0.00001 2.05731 R2 2.05930 0.00000 0.00000 0.00000 0.00001 2.05930 R3 2.05840 0.00000 0.00000 0.00000 0.00001 2.05841 R4 2.87945 0.00000 0.00000 0.00000 0.00000 2.87945 R5 2.91500 0.00000 0.00001 -0.00001 -0.00001 2.91499 R6 2.87701 0.00000 0.00000 -0.00001 -0.00001 2.87700 R7 2.70451 0.00000 0.00000 0.00001 0.00001 2.70452 R8 2.06929 0.00001 0.00000 0.00001 0.00002 2.06931 R9 2.80351 0.00000 0.00000 0.00001 0.00002 2.80353 R10 2.73065 -0.00001 0.00000 -0.00004 -0.00004 2.73061 R11 2.04180 0.00000 0.00000 0.00000 0.00001 2.04181 R12 2.80099 0.00000 0.00000 -0.00001 -0.00001 2.80099 R13 2.06430 0.00000 0.00000 0.00001 0.00001 2.06430 R14 2.07247 0.00000 0.00001 0.00001 0.00001 2.07248 R15 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R16 2.05698 0.00000 0.00000 0.00000 0.00001 2.05698 R17 2.05607 0.00000 0.00000 0.00000 0.00001 2.05608 R18 2.05779 0.00000 0.00000 0.00001 0.00001 2.05780 R19 2.68607 0.00000 0.00000 0.00000 0.00001 2.68608 R20 1.82776 0.00001 0.00001 0.00001 0.00002 1.82777 R21 2.70174 0.00000 -0.00001 0.00002 0.00001 2.70174 R22 1.81818 0.00001 0.00001 0.00001 0.00002 1.81820 A1 1.89600 0.00000 0.00000 0.00001 0.00001 1.89601 A2 1.89299 0.00000 0.00000 0.00000 0.00000 1.89298 A3 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A4 1.89633 0.00000 0.00000 0.00001 0.00001 1.89634 A5 1.93728 0.00000 -0.00001 0.00000 -0.00001 1.93727 A6 1.90863 0.00000 0.00000 -0.00001 -0.00001 1.90862 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.95390 0.00000 0.00000 0.00000 0.00000 1.95390 A9 1.92385 0.00000 0.00001 -0.00001 0.00000 1.92385 A10 1.95926 0.00000 0.00000 0.00001 0.00001 1.95927 A11 1.92615 0.00000 -0.00001 -0.00001 -0.00002 1.92613 A12 1.77775 0.00000 0.00000 0.00001 0.00001 1.77777 A13 1.89312 0.00000 0.00000 0.00001 0.00001 1.89313 A14 1.99826 0.00000 0.00000 -0.00003 -0.00003 1.99823 A15 1.95543 0.00000 -0.00002 0.00002 0.00000 1.95543 A16 1.90546 0.00000 0.00000 -0.00002 -0.00002 1.90544 A17 1.86162 0.00000 0.00001 0.00004 0.00005 1.86167 A18 1.84476 0.00000 0.00002 -0.00001 0.00000 1.84476 A19 2.08974 0.00000 0.00000 0.00001 0.00001 2.08975 A20 2.10367 0.00000 -0.00001 -0.00002 -0.00002 2.10365 A21 2.07834 0.00000 -0.00001 0.00001 0.00000 2.07833 A22 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A23 1.94255 0.00000 0.00000 0.00001 0.00001 1.94256 A24 1.94709 0.00000 0.00000 0.00000 0.00000 1.94709 A25 1.86304 0.00000 0.00001 -0.00001 -0.00001 1.86304 A26 1.89424 0.00000 0.00000 0.00000 0.00000 1.89424 A27 1.86855 0.00000 -0.00001 -0.00001 -0.00001 1.86854 A28 1.93495 0.00000 0.00000 0.00001 0.00001 1.93496 A29 1.93155 0.00000 0.00000 -0.00001 -0.00001 1.93154 A30 1.90571 0.00000 0.00000 0.00000 0.00000 1.90571 A31 1.90458 0.00000 0.00000 0.00000 0.00000 1.90458 A32 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A33 1.90004 0.00000 0.00000 0.00000 -0.00001 1.90003 A34 1.93144 -0.00001 -0.00001 0.00000 -0.00002 1.93143 A35 1.74487 0.00000 -0.00001 0.00002 0.00001 1.74488 A36 1.91696 0.00000 0.00000 -0.00001 -0.00001 1.91695 A37 1.76453 0.00000 0.00001 -0.00001 0.00000 1.76453 D1 1.02603 0.00000 0.00001 -0.00007 -0.00006 1.02597 D2 -3.06680 0.00000 0.00001 -0.00006 -0.00005 -3.06685 D3 -1.10121 0.00000 0.00002 -0.00005 -0.00003 -1.10124 D4 -1.08073 0.00000 0.00001 -0.00008 -0.00007 -1.08080 D5 1.10962 0.00000 0.00001 -0.00006 -0.00005 1.10956 D6 3.07520 0.00000 0.00002 -0.00005 -0.00003 3.07517 D7 3.11045 0.00000 0.00001 -0.00008 -0.00007 3.11038 D8 -0.98239 0.00000 0.00001 -0.00007 -0.00005 -0.98244 D9 0.98320 0.00000 0.00002 -0.00006 -0.00004 0.98316 D10 -1.01439 0.00000 -0.00005 0.00004 -0.00001 -1.01440 D11 1.11816 0.00000 -0.00006 0.00001 -0.00005 1.11811 D12 -3.06468 0.00000 -0.00005 -0.00002 -0.00007 -3.06475 D13 3.08151 0.00000 -0.00005 0.00004 -0.00002 3.08149 D14 -1.06912 0.00000 -0.00006 0.00000 -0.00006 -1.06918 D15 1.03122 0.00000 -0.00005 -0.00003 -0.00008 1.03114 D16 1.11149 0.00000 -0.00005 0.00002 -0.00003 1.11146 D17 -3.03914 0.00000 -0.00006 -0.00002 -0.00007 -3.03921 D18 -0.93880 0.00000 -0.00005 -0.00004 -0.00009 -0.93889 D19 -0.94614 0.00000 0.00004 -0.00001 0.00003 -0.94611 D20 -3.06207 0.00000 0.00003 -0.00001 0.00003 -3.06204 D21 1.12996 0.00000 0.00004 0.00000 0.00004 1.13000 D22 1.22185 0.00000 0.00004 -0.00001 0.00003 1.22188 D23 -0.89408 0.00000 0.00004 0.00000 0.00003 -0.89405 D24 -2.98524 0.00000 0.00004 0.00001 0.00005 -2.98519 D25 -3.00118 0.00000 0.00003 -0.00001 0.00002 -3.00116 D26 1.16608 0.00000 0.00002 0.00000 0.00002 1.16610 D27 -0.92508 0.00000 0.00003 0.00001 0.00003 -0.92505 D28 1.09601 0.00000 0.00002 0.00002 0.00005 1.09606 D29 -1.02694 0.00000 0.00003 0.00004 0.00007 -1.02687 D30 -3.11067 0.00000 0.00003 0.00003 0.00006 -3.11061 D31 0.33629 0.00000 0.00018 -0.00021 -0.00003 0.33627 D32 -2.96871 0.00000 0.00007 -0.00023 -0.00016 -2.96887 D33 2.46211 0.00000 0.00018 -0.00024 -0.00006 2.46206 D34 -0.84289 0.00000 0.00007 -0.00026 -0.00019 -0.84308 D35 -1.82445 0.00000 0.00019 -0.00021 -0.00001 -1.82446 D36 1.15373 0.00000 0.00008 -0.00023 -0.00015 1.15359 D37 1.46458 0.00000 0.00002 -0.00001 0.00000 1.46458 D38 -0.60446 0.00000 0.00002 -0.00006 -0.00004 -0.60450 D39 -2.63113 0.00000 0.00002 -0.00005 -0.00004 -2.63117 D40 0.61857 0.00000 -0.00001 -0.00003 -0.00004 0.61853 D41 -1.45867 0.00000 -0.00002 -0.00003 -0.00005 -1.45871 D42 2.73862 0.00000 -0.00001 -0.00002 -0.00003 2.73858 D43 -2.68538 0.00000 -0.00012 -0.00005 -0.00017 -2.68555 D44 1.52057 0.00000 -0.00013 -0.00005 -0.00018 1.52039 D45 -0.56533 0.00000 -0.00012 -0.00005 -0.00016 -0.56550 D46 1.69205 0.00000 0.00007 -0.00006 0.00001 1.69206 D47 1.90659 0.00000 0.00006 0.00000 0.00006 1.90665 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.491188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5425 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5224 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4312 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4836 -DE/DX = 0.0 ! ! R10 R(6,21) 1.445 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0805 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4822 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0967 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0898 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(14,16) 1.088 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4214 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9672 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4297 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6328 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4601 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6797 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6516 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9982 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3566 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9451 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.95 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.2288 -DE/DX = 0.0 ! ! A10 A(6,5,14) 112.2573 -DE/DX = 0.0 ! ! A11 A(6,5,18) 110.3604 -DE/DX = 0.0 ! ! A12 A(14,5,18) 101.8577 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.468 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4921 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.0378 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.1749 -DE/DX = 0.0 ! ! A17 A(7,6,21) 106.663 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.697 -DE/DX = 0.0 ! ! A19 A(6,8,9) 119.7332 -DE/DX = 0.0 ! ! A20 A(6,8,10) 120.5316 -DE/DX = 0.0 ! ! A21 A(9,8,10) 119.0798 -DE/DX = 0.0 ! ! A22 A(8,10,11) 111.4143 -DE/DX = 0.0 ! ! A23 A(8,10,12) 111.3001 -DE/DX = 0.0 ! ! A24 A(8,10,13) 111.5602 -DE/DX = 0.0 ! ! A25 A(11,10,12) 106.7446 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.5319 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.0602 -DE/DX = 0.0 ! ! A28 A(5,14,15) 110.8644 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.6694 -DE/DX = 0.0 ! ! A30 A(5,14,17) 109.1892 -DE/DX = 0.0 ! ! A31 A(15,14,16) 109.1245 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.0674 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.8642 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.6635 -DE/DX = 0.0 ! ! A35 A(18,19,20) 99.9737 -DE/DX = 0.0 ! ! A36 A(6,21,22) 109.8338 -DE/DX = 0.0 ! ! A37 A(21,22,23) 101.0999 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.7875 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -175.7147 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -63.0949 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.9215 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 63.5763 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 176.1961 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 178.2156 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -56.2865 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 56.3332 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.1202 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 64.066 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -175.5931 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) 176.5575 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -61.2563 -DE/DX = 0.0 ! ! D15 D(14,5,6,21) 59.0846 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 63.6838 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) -174.13 -DE/DX = 0.0 ! ! D18 D(18,5,6,21) -53.7891 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -54.2101 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) -175.4435 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 64.7419 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 70.0066 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -51.2268 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -171.0414 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -171.9552 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 66.8114 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -53.0032 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 62.7969 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -58.8393 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -178.2282 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 19.2683 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -170.0944 -DE/DX = 0.0 ! ! D33 D(7,6,8,9) 141.0688 -DE/DX = 0.0 ! ! D34 D(7,6,8,10) -48.2939 -DE/DX = 0.0 ! ! D35 D(21,6,8,9) -104.5333 -DE/DX = 0.0 ! ! D36 D(21,6,8,10) 66.104 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 83.9141 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -34.6331 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -150.7527 -DE/DX = 0.0 ! ! D40 D(6,8,10,11) 35.4414 -DE/DX = 0.0 ! ! D41 D(6,8,10,12) -83.5754 -DE/DX = 0.0 ! ! D42 D(6,8,10,13) 156.9111 -DE/DX = 0.0 ! ! D43 D(9,8,10,11) -153.8607 -DE/DX = 0.0 ! ! D44 D(9,8,10,12) 87.1224 -DE/DX = 0.0 ! ! D45 D(9,8,10,13) -32.3911 -DE/DX = 0.0 ! ! D46 D(5,18,19,20) 96.9473 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) 109.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012743 -1.387094 -1.887169 2 6 0 0.968295 -1.808115 -0.884179 3 1 0 0.166223 -2.545074 -0.851156 4 1 0 1.912367 -2.311300 -0.679188 5 6 0 0.745348 -0.711729 0.150236 6 6 0 -0.567059 0.039636 -0.153900 7 1 0 -0.502807 0.454650 -1.165190 8 6 0 -1.791041 -0.791615 -0.045173 9 1 0 -1.763439 -1.715447 0.514472 10 6 0 -3.097376 -0.273621 -0.516506 11 1 0 -2.981510 0.351658 -1.404702 12 1 0 -3.578242 0.348949 0.247648 13 1 0 -3.788359 -1.083235 -0.750592 14 6 0 0.782774 -1.254688 1.572082 15 1 0 0.078905 -2.076295 1.691973 16 1 0 0.542376 -0.471936 2.288539 17 1 0 1.781804 -1.632072 1.784920 18 8 0 1.850462 0.197634 0.153519 19 8 0 1.963894 0.853717 -1.102304 20 1 0 1.500477 1.678874 -0.902677 21 8 0 -0.772171 1.156300 0.739973 22 8 0 -0.063815 2.300529 0.257265 23 1 0 -0.790982 2.859572 -0.033278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088680 0.000000 3 H 1.769417 1.089734 0.000000 4 H 1.767116 1.089260 1.770097 0.000000 5 C 2.163016 1.523739 2.167793 2.146743 0.000000 6 C 2.745096 2.510937 2.775715 3.456932 1.542550 7 H 2.492021 2.713524 3.089427 3.704017 2.156079 8 C 3.407162 3.057964 2.748656 4.052980 2.545159 9 H 3.685496 3.070372 2.505357 3.910423 2.726559 10 C 4.473435 4.361140 3.990309 5.410742 3.924667 11 H 4.382931 4.531724 4.313431 5.618518 4.175895 12 H 5.352423 5.158000 4.858370 6.171121 4.452860 13 H 4.943149 4.813425 4.217322 5.831940 4.637242 14 C 3.469414 2.524662 2.813772 2.731415 1.522449 15 H 3.762620 2.738521 2.587447 3.006529 2.164056 16 H 4.300616 3.468850 3.781148 3.750672 2.161258 17 H 3.759748 2.795867 3.223751 2.559341 2.143236 18 O 2.716164 2.424472 3.371718 2.644236 1.431164 19 O 2.557721 2.850289 3.853113 3.193590 2.346132 20 H 3.256880 3.527414 4.429969 4.017597 2.719160 21 O 4.068986 3.801953 4.136718 4.609231 2.477940 22 O 4.399561 4.387380 4.976081 5.104038 3.120881 23 H 4.972374 5.060275 5.549357 5.870537 3.892066 6 7 8 9 10 6 C 0.000000 7 H 1.095021 0.000000 8 C 1.483554 2.113567 0.000000 9 H 2.226738 3.019897 1.080476 0.000000 10 C 2.575290 2.771816 1.482223 2.218370 0.000000 11 H 2.737049 2.492377 2.138366 3.072434 1.092379 12 H 3.053546 3.386087 2.140261 2.761601 1.096703 13 H 3.463186 3.651279 2.138209 2.469895 1.089830 14 C 2.544865 3.473789 3.074813 2.795360 4.514450 15 H 2.881264 3.861017 2.857408 2.216067 4.267994 16 H 2.730945 3.725482 3.315606 3.163925 4.599501 17 H 3.474304 4.275161 4.101320 3.766927 5.563124 18 O 2.442105 2.709783 3.778709 4.104929 5.015189 19 O 2.822750 2.499564 4.233696 4.807034 5.218286 20 H 2.742713 2.362368 4.203894 4.917608 5.010152 21 O 1.444997 2.048051 2.334293 3.046374 3.004995 22 O 2.352434 2.371362 3.554734 4.368402 4.053081 23 H 2.831383 2.673559 3.785687 4.709193 3.920442 11 12 13 14 15 11 H 0.000000 12 H 1.756804 0.000000 13 H 1.771379 1.758347 0.000000 14 C 5.060773 4.831588 5.130251 0.000000 15 H 4.985027 4.619806 4.680601 1.088505 0.000000 16 H 5.170698 4.671037 5.325907 1.088027 1.773321 17 H 6.066138 5.917579 6.144653 1.088935 1.762339 18 O 5.079343 5.431628 5.852722 2.293800 3.267416 19 O 4.980013 5.726468 6.079795 3.604547 4.466110 20 H 4.701249 5.374508 5.968599 3.904525 4.780625 21 O 3.182492 2.961120 4.041620 2.987160 3.475673 22 O 3.882420 4.019945 5.132043 3.883944 4.608182 23 H 3.601229 3.761777 5.004452 4.688392 5.300564 16 17 18 19 20 16 H 0.000000 17 H 1.770799 0.000000 18 O 2.591857 2.452347 0.000000 19 O 3.908437 3.814232 1.421409 0.000000 20 H 3.965829 4.273720 1.852596 0.967207 0.000000 21 O 2.603314 3.922974 2.853274 3.312339 2.852422 22 O 3.490000 4.604931 2.845590 2.837832 2.044243 23 H 4.274064 5.486341 3.754735 3.571499 2.720421 21 22 23 21 O 0.000000 22 O 1.429698 0.000000 23 H 1.870670 0.962142 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 1 0 1.075474 -1.309258 -1.907518 2 6 0 1.044084 -1.749794 -0.912447 3 1 0 0.270895 -2.517533 -0.895805 4 1 0 2.006181 -2.219933 -0.712883 5 6 0 0.775771 -0.681732 0.140659 6 6 0 -0.563630 0.023995 -0.154998 7 1 0 -0.512193 0.459442 -1.158398 8 6 0 -1.755022 -0.855549 -0.065999 9 1 0 -1.693634 -1.787632 0.477032 10 6 0 -3.078834 -0.379718 -0.533000 11 1 0 -2.984313 0.265557 -1.409344 12 1 0 -3.585758 0.209939 0.240362 13 1 0 -3.737366 -1.210930 -0.784299 14 6 0 0.829557 -1.248542 1.552637 15 1 0 0.157483 -2.098650 1.654990 16 1 0 0.556903 -0.488734 2.282127 17 1 0 1.841700 -1.591022 1.762524 18 8 0 1.845018 0.269252 0.164595 19 8 0 1.937091 0.951876 -1.078767 20 1 0 1.441597 1.754844 -0.866123 21 8 0 -0.814454 1.115552 0.758024 22 8 0 -0.149169 2.294742 0.298740 23 1 0 -0.896403 2.830581 0.015485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5747806 1.1152845 0.8608568 ********************************************************************** 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 -- -19.32520 -19.32294 -19.29975 -19.29217 -10.34925 Alpha occ. eigenvalues -- -10.34895 -10.31377 -10.29227 -10.27495 -10.27295 Alpha occ. eigenvalues -- -1.24672 -1.22230 -1.03878 -1.00413 -0.90228 Alpha occ. eigenvalues -- -0.86430 -0.79613 -0.78724 -0.70753 -0.66278 Alpha occ. eigenvalues -- -0.63552 -0.61461 -0.60162 -0.56519 -0.55637 Alpha occ. eigenvalues -- -0.54411 -0.52008 -0.51338 -0.50048 -0.48913 Alpha occ. eigenvalues -- -0.47888 -0.47204 -0.46720 -0.45280 -0.44626 Alpha occ. eigenvalues -- -0.42469 -0.39886 -0.38029 -0.36671 -0.34545 Alpha occ. eigenvalues -- -0.29619 Alpha virt. eigenvalues -- 0.02341 0.03062 0.03831 0.03875 0.05027 Alpha virt. eigenvalues -- 0.05220 0.05698 0.05768 0.06279 0.07519 Alpha virt. eigenvalues -- 0.07663 0.07911 0.08333 0.09260 0.10076 Alpha virt. eigenvalues -- 0.10743 0.10989 0.11394 0.11748 0.12120 Alpha virt. eigenvalues -- 0.12367 0.13193 0.13291 0.13472 0.14078 Alpha virt. eigenvalues -- 0.14780 0.14864 0.15533 0.16179 0.16215 Alpha virt. eigenvalues -- 0.16876 0.16986 0.17650 0.18001 0.18272 Alpha virt. eigenvalues -- 0.18739 0.18811 0.19857 0.20307 0.20752 Alpha virt. eigenvalues -- 0.21057 0.22274 0.22601 0.22690 0.23181 Alpha virt. eigenvalues -- 0.23694 0.24566 0.24871 0.25487 0.25733 Alpha virt. eigenvalues -- 0.26110 0.26303 0.27217 0.27524 0.28192 Alpha virt. eigenvalues -- 0.28535 0.28924 0.29277 0.29757 0.30205 Alpha virt. eigenvalues -- 0.30664 0.31113 0.31268 0.31946 0.31981 Alpha virt. eigenvalues -- 0.32539 0.33162 0.33629 0.33915 0.34475 Alpha virt. eigenvalues -- 0.34660 0.35219 0.35786 0.36151 0.36834 Alpha virt. eigenvalues -- 0.37170 0.37891 0.38386 0.38961 0.39303 Alpha virt. eigenvalues -- 0.39446 0.39766 0.40490 0.40540 0.41472 Alpha virt. eigenvalues -- 0.41643 0.42221 0.42530 0.42943 0.43061 Alpha virt. eigenvalues -- 0.43529 0.44010 0.44310 0.44839 0.45256 Alpha virt. eigenvalues -- 0.45808 0.46020 0.46276 0.46794 0.46933 Alpha virt. eigenvalues -- 0.47236 0.47406 0.47974 0.48640 0.49023 Alpha virt. eigenvalues -- 0.49632 0.49979 0.50368 0.51535 0.51716 Alpha virt. eigenvalues -- 0.51951 0.52308 0.52737 0.53926 0.54114 Alpha virt. eigenvalues -- 0.54857 0.54979 0.55208 0.55918 0.56498 Alpha virt. eigenvalues -- 0.56760 0.56982 0.57329 0.58304 0.58978 Alpha virt. eigenvalues -- 0.59409 0.59987 0.60251 0.60622 0.61636 Alpha virt. eigenvalues -- 0.62185 0.63049 0.63375 0.63950 0.64118 Alpha virt. eigenvalues -- 0.65143 0.66350 0.66632 0.66881 0.68516 Alpha virt. eigenvalues -- 0.69122 0.69820 0.70073 0.70562 0.71745 Alpha virt. eigenvalues -- 0.71968 0.72891 0.73138 0.73988 0.74610 Alpha virt. eigenvalues -- 0.74768 0.76482 0.76855 0.76904 0.78100 Alpha virt. eigenvalues -- 0.78788 0.79611 0.79820 0.80233 0.80594 Alpha virt. eigenvalues -- 0.81127 0.81513 0.82281 0.83161 0.83595 Alpha virt. eigenvalues -- 0.84042 0.84319 0.84708 0.85423 0.86433 Alpha virt. eigenvalues -- 0.87598 0.87621 0.88013 0.88685 0.89025 Alpha virt. eigenvalues -- 0.89797 0.90636 0.90826 0.91569 0.91893 Alpha virt. eigenvalues -- 0.92113 0.92358 0.93480 0.93630 0.94098 Alpha virt. eigenvalues -- 0.94524 0.95130 0.95289 0.96172 0.96659 Alpha virt. eigenvalues -- 0.97208 0.97928 0.98519 0.99037 1.00241 Alpha virt. eigenvalues -- 1.01551 1.02029 1.02277 1.03047 1.03394 Alpha virt. eigenvalues -- 1.03974 1.04610 1.05271 1.05391 1.05821 Alpha virt. eigenvalues -- 1.06342 1.06890 1.07269 1.07903 1.08340 Alpha virt. eigenvalues -- 1.08658 1.09856 1.10477 1.11844 1.11936 Alpha virt. eigenvalues -- 1.12545 1.13111 1.13368 1.14057 1.14663 Alpha virt. eigenvalues -- 1.14721 1.15463 1.15851 1.17083 1.17311 Alpha virt. eigenvalues -- 1.17936 1.18554 1.19783 1.20183 1.20690 Alpha virt. eigenvalues -- 1.21592 1.22152 1.22428 1.23475 1.24014 Alpha virt. eigenvalues -- 1.24465 1.25087 1.25682 1.26297 1.27274 Alpha virt. eigenvalues -- 1.28681 1.29100 1.30135 1.30555 1.30989 Alpha virt. eigenvalues -- 1.32157 1.32745 1.33694 1.33969 1.34213 Alpha virt. eigenvalues -- 1.34778 1.35695 1.37005 1.38279 1.38857 Alpha virt. eigenvalues -- 1.38974 1.39882 1.40086 1.40683 1.40976 Alpha virt. eigenvalues -- 1.42151 1.43463 1.43807 1.44371 1.45302 Alpha virt. eigenvalues -- 1.46154 1.46996 1.47839 1.48312 1.48644 Alpha virt. eigenvalues -- 1.48998 1.49742 1.51098 1.51398 1.51529 Alpha virt. eigenvalues -- 1.52829 1.53506 1.53707 1.55046 1.55486 Alpha virt. eigenvalues -- 1.55840 1.56540 1.56926 1.57592 1.57978 Alpha virt. eigenvalues -- 1.58977 1.59124 1.59416 1.59781 1.61948 Alpha virt. eigenvalues -- 1.62385 1.62553 1.63389 1.64209 1.64948 Alpha virt. eigenvalues -- 1.65821 1.65941 1.66509 1.67372 1.68304 Alpha virt. eigenvalues -- 1.69240 1.69564 1.70048 1.71343 1.72040 Alpha virt. eigenvalues -- 1.72424 1.72722 1.73337 1.74431 1.75519 Alpha virt. eigenvalues -- 1.76574 1.76627 1.77669 1.78016 1.79226 Alpha virt. eigenvalues -- 1.79750 1.80090 1.81012 1.81808 1.81915 Alpha virt. eigenvalues -- 1.82511 1.83550 1.83985 1.84985 1.85475 Alpha virt. eigenvalues -- 1.86617 1.87180 1.88480 1.89576 1.89689 Alpha virt. eigenvalues -- 1.90831 1.91932 1.92854 1.93340 1.93823 Alpha virt. eigenvalues -- 1.94095 1.95869 1.96179 1.97458 1.98542 Alpha virt. eigenvalues -- 1.99325 2.00538 2.02233 2.02709 2.03465 Alpha virt. eigenvalues -- 2.03884 2.04756 2.05788 2.06629 2.07959 Alpha virt. eigenvalues -- 2.08704 2.09470 2.10001 2.10813 2.12473 Alpha virt. eigenvalues -- 2.13067 2.13222 2.14035 2.15190 2.15943 Alpha virt. eigenvalues -- 2.17276 2.18708 2.19202 2.19820 2.20263 Alpha virt. eigenvalues -- 2.21272 2.22308 2.22454 2.22883 2.24943 Alpha virt. eigenvalues -- 2.26055 2.26912 2.27862 2.28982 2.31119 Alpha virt. eigenvalues -- 2.31269 2.31953 2.33286 2.33702 2.34429 Alpha virt. eigenvalues -- 2.35672 2.36764 2.38271 2.39740 2.40588 Alpha virt. eigenvalues -- 2.41537 2.41963 2.43400 2.45477 2.46127 Alpha virt. eigenvalues -- 2.47654 2.49137 2.50093 2.51588 2.52383 Alpha virt. eigenvalues -- 2.53872 2.55635 2.57164 2.57683 2.59234 Alpha virt. eigenvalues -- 2.61926 2.62996 2.63872 2.65465 2.68853 Alpha virt. eigenvalues -- 2.69283 2.70397 2.71966 2.74387 2.74962 Alpha virt. eigenvalues -- 2.76965 2.77202 2.79683 2.80819 2.81068 Alpha virt. eigenvalues -- 2.85170 2.86502 2.87758 2.90028 2.91691 Alpha virt. eigenvalues -- 2.94204 2.95227 2.96471 2.97624 2.98869 Alpha virt. eigenvalues -- 3.01789 3.02376 3.05376 3.05406 3.06264 Alpha virt. eigenvalues -- 3.07848 3.10286 3.11930 3.14012 3.16779 Alpha virt. eigenvalues -- 3.17981 3.19706 3.19898 3.21559 3.21980 Alpha virt. eigenvalues -- 3.24874 3.25075 3.26939 3.28284 3.29513 Alpha virt. eigenvalues -- 3.29894 3.32593 3.34766 3.36060 3.36340 Alpha virt. eigenvalues -- 3.37752 3.38610 3.40399 3.41627 3.43570 Alpha virt. eigenvalues -- 3.44072 3.45160 3.46187 3.46283 3.48525 Alpha virt. eigenvalues -- 3.49165 3.50934 3.51548 3.51933 3.53553 Alpha virt. eigenvalues -- 3.54249 3.55634 3.55829 3.57134 3.58697 Alpha virt. eigenvalues -- 3.59238 3.60680 3.62542 3.63073 3.65028 Alpha virt. eigenvalues -- 3.65472 3.65714 3.66348 3.67905 3.70503 Alpha virt. eigenvalues -- 3.71660 3.72290 3.73202 3.74503 3.76082 Alpha virt. eigenvalues -- 3.76652 3.77460 3.78169 3.79181 3.80123 Alpha virt. eigenvalues -- 3.80836 3.81904 3.82990 3.83284 3.85346 Alpha virt. eigenvalues -- 3.87003 3.87573 3.88607 3.89797 3.90415 Alpha virt. eigenvalues -- 3.91086 3.92350 3.94358 3.95047 3.96238 Alpha virt. eigenvalues -- 3.97788 3.99001 4.00319 4.01173 4.02379 Alpha virt. eigenvalues -- 4.02947 4.05637 4.06247 4.06449 4.08437 Alpha virt. eigenvalues -- 4.09753 4.10318 4.11540 4.12646 4.13529 Alpha virt. eigenvalues -- 4.14932 4.15704 4.17311 4.18875 4.19190 Alpha virt. eigenvalues -- 4.19722 4.21470 4.22596 4.23944 4.24306 Alpha virt. eigenvalues -- 4.24819 4.26164 4.27159 4.30166 4.31762 Alpha virt. eigenvalues -- 4.31851 4.33769 4.35453 4.36222 4.37192 Alpha virt. eigenvalues -- 4.38950 4.40571 4.42047 4.43553 4.43990 Alpha virt. eigenvalues -- 4.45803 4.46217 4.46978 4.49479 4.49756 Alpha virt. eigenvalues -- 4.50718 4.53026 4.54799 4.55242 4.57017 Alpha virt. eigenvalues -- 4.58260 4.58913 4.60426 4.61026 4.61468 Alpha virt. eigenvalues -- 4.63762 4.64628 4.65705 4.66173 4.67347 Alpha virt. eigenvalues -- 4.69560 4.69992 4.70733 4.71560 4.73296 Alpha virt. eigenvalues -- 4.74737 4.77168 4.77812 4.78628 4.80577 Alpha virt. eigenvalues -- 4.81711 4.83741 4.85230 4.86470 4.88367 Alpha virt. eigenvalues -- 4.89918 4.90804 4.93108 4.94470 4.95708 Alpha virt. eigenvalues -- 4.96959 4.98285 4.99565 5.00369 5.03605 Alpha virt. eigenvalues -- 5.05522 5.07058 5.08395 5.09755 5.10052 Alpha virt. eigenvalues -- 5.11276 5.13170 5.14314 5.15870 5.17363 Alpha virt. eigenvalues -- 5.18017 5.19843 5.20698 5.21416 5.23359 Alpha virt. eigenvalues -- 5.24959 5.26028 5.27262 5.28238 5.29324 Alpha virt. eigenvalues -- 5.31004 5.32205 5.33768 5.34426 5.35470 Alpha virt. eigenvalues -- 5.36521 5.38664 5.41081 5.44680 5.45971 Alpha virt. eigenvalues -- 5.46981 5.48149 5.49756 5.50916 5.53753 Alpha virt. eigenvalues -- 5.54396 5.59621 5.60373 5.61741 5.63324 Alpha virt. eigenvalues -- 5.68762 5.71448 5.72562 5.78990 5.82036 Alpha virt. eigenvalues -- 5.85189 5.87912 5.90181 5.91713 5.92826 Alpha virt. eigenvalues -- 5.95078 5.96887 5.98897 5.99455 6.02937 Alpha virt. eigenvalues -- 6.06088 6.06953 6.08579 6.10715 6.16935 Alpha virt. eigenvalues -- 6.18812 6.25023 6.30349 6.34514 6.38145 Alpha virt. eigenvalues -- 6.39727 6.44633 6.48821 6.50504 6.52088 Alpha virt. eigenvalues -- 6.56975 6.57999 6.58949 6.61084 6.61820 Alpha virt. eigenvalues -- 6.65872 6.68975 6.69761 6.70046 6.70677 Alpha virt. eigenvalues -- 6.74467 6.78085 6.80635 6.82782 6.85744 Alpha virt. eigenvalues -- 6.88017 6.89277 6.91963 6.98023 7.00479 Alpha virt. eigenvalues -- 7.00778 7.02679 7.04633 7.05145 7.08049 Alpha virt. eigenvalues -- 7.09925 7.11628 7.13102 7.16340 7.19368 Alpha virt. eigenvalues -- 7.21148 7.28330 7.30736 7.33970 7.39755 Alpha virt. eigenvalues -- 7.50269 7.51720 7.54135 7.67428 7.72623 Alpha virt. eigenvalues -- 7.75948 7.80863 7.86317 7.92147 8.22901 Alpha virt. eigenvalues -- 8.32390 8.38687 8.48344 15.23338 15.63387 Alpha virt. eigenvalues -- 16.00166 16.04085 16.66320 17.28116 17.93913 Alpha virt. eigenvalues -- 18.20940 19.01122 19.93799 Beta occ. eigenvalues -- -19.32478 -19.32148 -19.29978 -19.29214 -10.34999 Beta occ. eigenvalues -- -10.34897 -10.30281 -10.29296 -10.27494 -10.27283 Beta occ. eigenvalues -- -1.24443 -1.22208 -1.03554 -1.00327 -0.88937 Beta occ. eigenvalues -- -0.85749 -0.79551 -0.78446 -0.69491 -0.65362 Beta occ. eigenvalues -- -0.63267 -0.61339 -0.59819 -0.56139 -0.55412 Beta occ. eigenvalues -- -0.54166 -0.51773 -0.50051 -0.49671 -0.48417 Beta occ. eigenvalues -- -0.47747 -0.47120 -0.46567 -0.45090 -0.44273 Beta occ. eigenvalues -- -0.42328 -0.39726 -0.37819 -0.36543 -0.34400 Beta virt. eigenvalues -- -0.00897 0.02530 0.03198 0.03932 0.04084 Beta virt. eigenvalues -- 0.05193 0.05433 0.05820 0.05928 0.06387 Beta virt. eigenvalues -- 0.07723 0.07759 0.08031 0.08428 0.09522 Beta virt. eigenvalues -- 0.10322 0.10926 0.11113 0.11581 0.11886 Beta virt. eigenvalues -- 0.12246 0.12421 0.13268 0.13483 0.13749 Beta virt. eigenvalues -- 0.14174 0.14919 0.14969 0.15846 0.16254 Beta virt. eigenvalues -- 0.16375 0.16945 0.17156 0.17744 0.18130 Beta virt. eigenvalues -- 0.18458 0.18848 0.18955 0.19930 0.20341 Beta virt. eigenvalues -- 0.20879 0.21153 0.22460 0.22668 0.22914 Beta virt. eigenvalues -- 0.23290 0.24035 0.24683 0.25012 0.25627 Beta virt. eigenvalues -- 0.25874 0.26301 0.26424 0.27335 0.27636 Beta virt. eigenvalues -- 0.28248 0.28628 0.28998 0.29480 0.29882 Beta virt. eigenvalues -- 0.30460 0.30859 0.31149 0.31321 0.31987 Beta virt. eigenvalues -- 0.32051 0.32623 0.33271 0.33764 0.34055 Beta virt. eigenvalues -- 0.34712 0.34919 0.35360 0.36029 0.36505 Beta virt. eigenvalues -- 0.36886 0.37277 0.37959 0.38467 0.39015 Beta virt. eigenvalues -- 0.39393 0.39590 0.39882 0.40562 0.40632 Beta virt. eigenvalues -- 0.41600 0.41778 0.42408 0.42675 0.43089 Beta virt. eigenvalues -- 0.43159 0.43693 0.44087 0.44376 0.44904 Beta virt. eigenvalues -- 0.45413 0.45935 0.46151 0.46405 0.46848 Beta virt. eigenvalues -- 0.47026 0.47230 0.47492 0.48119 0.48790 Beta virt. eigenvalues -- 0.49085 0.49708 0.50102 0.50411 0.51655 Beta virt. eigenvalues -- 0.51761 0.51994 0.52330 0.52828 0.54008 Beta virt. eigenvalues -- 0.54143 0.54932 0.55034 0.55282 0.56036 Beta virt. eigenvalues -- 0.56658 0.56826 0.57156 0.57431 0.58320 Beta virt. eigenvalues -- 0.59087 0.59391 0.60068 0.60273 0.60709 Beta virt. eigenvalues -- 0.61604 0.62220 0.63092 0.63420 0.64093 Beta virt. eigenvalues -- 0.64257 0.65174 0.66374 0.66668 0.66927 Beta virt. eigenvalues -- 0.68438 0.69172 0.70042 0.70126 0.70591 Beta virt. eigenvalues -- 0.71715 0.71981 0.72898 0.73253 0.73989 Beta virt. eigenvalues -- 0.74678 0.74859 0.76571 0.76991 0.77069 Beta virt. eigenvalues -- 0.78168 0.78803 0.79666 0.79850 0.80297 Beta virt. eigenvalues -- 0.80565 0.81168 0.81617 0.82298 0.83262 Beta virt. eigenvalues -- 0.83740 0.84101 0.84372 0.84716 0.85524 Beta virt. eigenvalues -- 0.86416 0.87616 0.87676 0.88106 0.88787 Beta virt. eigenvalues -- 0.89057 0.89808 0.90708 0.90799 0.91597 Beta virt. eigenvalues -- 0.91900 0.92140 0.92437 0.93603 0.93718 Beta virt. eigenvalues -- 0.94159 0.94509 0.95214 0.95322 0.96297 Beta virt. eigenvalues -- 0.96775 0.97259 0.98090 0.98701 0.99085 Beta virt. eigenvalues -- 1.00262 1.01608 1.02046 1.02315 1.02981 Beta virt. eigenvalues -- 1.03387 1.03996 1.04705 1.05316 1.05409 Beta virt. eigenvalues -- 1.05839 1.06331 1.06975 1.07293 1.07868 Beta virt. eigenvalues -- 1.08442 1.08684 1.10134 1.10517 1.11889 Beta virt. eigenvalues -- 1.11949 1.12592 1.13199 1.13468 1.14026 Beta virt. eigenvalues -- 1.14612 1.14710 1.15484 1.15900 1.17233 Beta virt. eigenvalues -- 1.17321 1.17971 1.18582 1.19778 1.20254 Beta virt. eigenvalues -- 1.20703 1.21549 1.22126 1.22409 1.23491 Beta virt. eigenvalues -- 1.24070 1.24456 1.25169 1.25682 1.26303 Beta virt. eigenvalues -- 1.27328 1.28679 1.29072 1.30112 1.30590 Beta virt. eigenvalues -- 1.31110 1.32281 1.32832 1.33715 1.34030 Beta virt. eigenvalues -- 1.34179 1.34810 1.35756 1.36977 1.38258 Beta virt. eigenvalues -- 1.38906 1.39078 1.39963 1.40179 1.40722 Beta virt. eigenvalues -- 1.40974 1.42223 1.43595 1.43823 1.44453 Beta virt. eigenvalues -- 1.45369 1.46248 1.47047 1.47875 1.48357 Beta virt. eigenvalues -- 1.48833 1.49017 1.49768 1.51144 1.51399 Beta virt. eigenvalues -- 1.51559 1.52930 1.53608 1.53988 1.55046 Beta virt. eigenvalues -- 1.55543 1.55940 1.56751 1.56982 1.57810 Beta virt. eigenvalues -- 1.58067 1.59054 1.59184 1.59481 1.59832 Beta virt. eigenvalues -- 1.61997 1.62433 1.62618 1.63627 1.64277 Beta virt. eigenvalues -- 1.65009 1.65964 1.66158 1.66532 1.67445 Beta virt. eigenvalues -- 1.68346 1.69293 1.69667 1.70158 1.71433 Beta virt. eigenvalues -- 1.72131 1.72416 1.72792 1.73333 1.74693 Beta virt. eigenvalues -- 1.75561 1.76625 1.76839 1.77708 1.78076 Beta virt. eigenvalues -- 1.79411 1.79923 1.80254 1.81035 1.81881 Beta virt. eigenvalues -- 1.82032 1.82633 1.83627 1.84021 1.85536 Beta virt. eigenvalues -- 1.85599 1.86748 1.87321 1.88667 1.89691 Beta virt. eigenvalues -- 1.89823 1.90989 1.92184 1.93023 1.93544 Beta virt. eigenvalues -- 1.93886 1.94244 1.96000 1.96248 1.97479 Beta virt. eigenvalues -- 1.98717 1.99461 2.00701 2.02264 2.02877 Beta virt. eigenvalues -- 2.03569 2.04005 2.04882 2.05915 2.06844 Beta virt. eigenvalues -- 2.08146 2.08943 2.09653 2.10216 2.11017 Beta virt. eigenvalues -- 2.12557 2.13129 2.13295 2.14149 2.15341 Beta virt. eigenvalues -- 2.16067 2.17405 2.18789 2.19343 2.19966 Beta virt. eigenvalues -- 2.20322 2.21413 2.22383 2.22728 2.23038 Beta virt. eigenvalues -- 2.25154 2.26077 2.27022 2.27948 2.28990 Beta virt. eigenvalues -- 2.31237 2.31466 2.32172 2.33376 2.33725 Beta virt. eigenvalues -- 2.34501 2.35877 2.36811 2.38351 2.39950 Beta virt. eigenvalues -- 2.40722 2.41784 2.41991 2.43499 2.45856 Beta virt. eigenvalues -- 2.46175 2.47788 2.49362 2.50351 2.51701 Beta virt. eigenvalues -- 2.52602 2.53985 2.55843 2.57224 2.57799 Beta virt. eigenvalues -- 2.59453 2.62021 2.63073 2.64006 2.65621 Beta virt. eigenvalues -- 2.68986 2.69341 2.70461 2.72188 2.74512 Beta virt. eigenvalues -- 2.75048 2.77134 2.77535 2.79785 2.80887 Beta virt. eigenvalues -- 2.81241 2.85441 2.86624 2.87918 2.90241 Beta virt. eigenvalues -- 2.91886 2.94569 2.95255 2.96888 2.97806 Beta virt. eigenvalues -- 2.98984 3.02102 3.02594 3.05535 3.05669 Beta virt. eigenvalues -- 3.06506 3.08095 3.10590 3.12432 3.14510 Beta virt. eigenvalues -- 3.17286 3.18298 3.19871 3.20504 3.22023 Beta virt. eigenvalues -- 3.22602 3.25238 3.25354 3.27415 3.28467 Beta virt. eigenvalues -- 3.29652 3.30201 3.33189 3.35175 3.36310 Beta virt. eigenvalues -- 3.37098 3.38463 3.39299 3.40719 3.42119 Beta virt. eigenvalues -- 3.44061 3.44383 3.45369 3.46452 3.46650 Beta virt. eigenvalues -- 3.48738 3.49467 3.51204 3.51745 3.52457 Beta virt. eigenvalues -- 3.53684 3.54436 3.55954 3.56202 3.57875 Beta virt. eigenvalues -- 3.59500 3.59851 3.60918 3.62914 3.63417 Beta virt. eigenvalues -- 3.65164 3.65670 3.66041 3.66604 3.68066 Beta virt. eigenvalues -- 3.70917 3.71869 3.72597 3.73756 3.74820 Beta virt. eigenvalues -- 3.76512 3.76993 3.77947 3.78489 3.79473 Beta virt. eigenvalues -- 3.80571 3.81229 3.82393 3.83330 3.83756 Beta virt. eigenvalues -- 3.85894 3.87558 3.88209 3.89075 3.90173 Beta virt. eigenvalues -- 3.90664 3.91827 3.92636 3.94494 3.95212 Beta virt. eigenvalues -- 3.96610 3.98275 3.99492 4.00723 4.01420 Beta virt. eigenvalues -- 4.02468 4.03234 4.05914 4.06499 4.06769 Beta virt. eigenvalues -- 4.08690 4.10058 4.10573 4.11828 4.12893 Beta virt. eigenvalues -- 4.14008 4.15186 4.16080 4.17766 4.19170 Beta virt. eigenvalues -- 4.19448 4.20159 4.21888 4.22818 4.24349 Beta virt. eigenvalues -- 4.24601 4.25007 4.26495 4.27287 4.30274 Beta virt. eigenvalues -- 4.31930 4.32267 4.34158 4.35614 4.36640 Beta virt. eigenvalues -- 4.37585 4.39217 4.41008 4.42269 4.43661 Beta virt. eigenvalues -- 4.44181 4.46068 4.46515 4.47292 4.49629 Beta virt. eigenvalues -- 4.50126 4.51308 4.53347 4.55001 4.55507 Beta virt. eigenvalues -- 4.57140 4.58436 4.59189 4.60634 4.61191 Beta virt. eigenvalues -- 4.61804 4.63903 4.64759 4.65853 4.66455 Beta virt. eigenvalues -- 4.67460 4.69977 4.70170 4.70904 4.71818 Beta virt. eigenvalues -- 4.73399 4.75045 4.77388 4.78121 4.78812 Beta virt. eigenvalues -- 4.80714 4.81821 4.83883 4.85332 4.86608 Beta virt. eigenvalues -- 4.88588 4.90204 4.91077 4.93373 4.94604 Beta virt. eigenvalues -- 4.95876 4.97165 4.98534 4.99902 5.00555 Beta virt. eigenvalues -- 5.04117 5.05665 5.07160 5.08531 5.09986 Beta virt. eigenvalues -- 5.10737 5.11552 5.13285 5.14465 5.16108 Beta virt. eigenvalues -- 5.17515 5.18342 5.20154 5.20838 5.21636 Beta virt. eigenvalues -- 5.23674 5.25128 5.26331 5.27419 5.28359 Beta virt. eigenvalues -- 5.29435 5.31162 5.32280 5.33839 5.34509 Beta virt. eigenvalues -- 5.35709 5.36622 5.38791 5.41337 5.44809 Beta virt. eigenvalues -- 5.46192 5.47089 5.48388 5.49970 5.51093 Beta virt. eigenvalues -- 5.53784 5.54776 5.59881 5.60445 5.61786 Beta virt. eigenvalues -- 5.63401 5.69009 5.71658 5.72659 5.79241 Beta virt. eigenvalues -- 5.82458 5.85482 5.88152 5.90246 5.91907 Beta virt. eigenvalues -- 5.92943 5.95197 5.97083 5.99067 5.99729 Beta virt. eigenvalues -- 6.03080 6.06176 6.07280 6.08761 6.10785 Beta virt. eigenvalues -- 6.17027 6.18893 6.25076 6.30489 6.34577 Beta virt. eigenvalues -- 6.38237 6.40146 6.44708 6.48899 6.50633 Beta virt. eigenvalues -- 6.52215 6.57076 6.58032 6.59006 6.61152 Beta virt. eigenvalues -- 6.61967 6.65933 6.69017 6.69817 6.70147 Beta virt. eigenvalues -- 6.70774 6.74495 6.78115 6.80802 6.82834 Beta virt. eigenvalues -- 6.85808 6.88052 6.89338 6.92050 6.98171 Beta virt. eigenvalues -- 7.00528 7.00833 7.02799 7.04707 7.05236 Beta virt. eigenvalues -- 7.08083 7.09988 7.11718 7.13230 7.16411 Beta virt. eigenvalues -- 7.19437 7.21219 7.28463 7.30818 7.34161 Beta virt. eigenvalues -- 7.39852 7.50463 7.51752 7.54140 7.67615 Beta virt. eigenvalues -- 7.72790 7.76001 7.80876 7.86436 7.92224 Beta virt. eigenvalues -- 8.23041 8.32405 8.38808 8.48351 15.23551 Beta virt. eigenvalues -- 15.63459 16.00245 16.04111 16.67701 17.28141 Beta virt. eigenvalues -- 17.93922 18.20944 19.01310 19.94092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.399689 0.490170 -0.015866 -0.005852 -0.104083 -0.042933 2 C 0.490170 6.895512 0.346834 0.465977 -0.596561 0.022680 3 H -0.015866 0.346834 0.403744 -0.028502 -0.000912 -0.027781 4 H -0.005852 0.465977 -0.028502 0.468648 -0.110465 0.042431 5 C -0.104083 -0.596561 -0.000912 -0.110465 7.462907 -0.453343 6 C -0.042933 0.022680 -0.027781 0.042431 -0.453343 6.834641 7 H -0.016971 -0.067306 0.009908 -0.001337 -0.093217 0.336472 8 C -0.028061 -0.063765 -0.004253 0.015213 -0.253471 -1.117311 9 H -0.000162 -0.008863 -0.008610 0.002135 0.073551 0.054810 10 C -0.002764 -0.016662 0.001062 -0.001343 -0.087429 0.059546 11 H 0.000097 0.002202 0.000364 -0.000174 -0.000920 -0.026425 12 H 0.000186 -0.001876 -0.000529 -0.000011 -0.003469 -0.001668 13 H -0.000104 0.000996 -0.000010 -0.000117 -0.001605 -0.035613 14 C 0.024029 -0.084401 -0.017461 -0.036083 -0.750980 -0.413526 15 H -0.002964 -0.028830 0.002762 0.006828 -0.111768 0.034067 16 H 0.003717 0.023912 0.000211 -0.002467 -0.066473 -0.096922 17 H 0.000550 -0.030200 0.001731 -0.018637 -0.126901 -0.026880 18 O 0.016481 0.062397 0.000480 -0.000059 -0.678677 0.147672 19 O -0.004438 -0.006176 0.003783 -0.001325 -0.070973 -0.046640 20 H 0.000403 0.007589 -0.001024 0.001162 0.005798 0.009169 21 O 0.005774 0.011174 0.004111 -0.004747 0.096298 -0.232624 22 O -0.000894 -0.004532 -0.000376 0.000525 0.030554 -0.127689 23 H -0.000244 -0.000640 0.000031 -0.000051 -0.011414 0.007160 7 8 9 10 11 12 1 H -0.016971 -0.028061 -0.000162 -0.002764 0.000097 0.000186 2 C -0.067306 -0.063765 -0.008863 -0.016662 0.002202 -0.001876 3 H 0.009908 -0.004253 -0.008610 0.001062 0.000364 -0.000529 4 H -0.001337 0.015213 0.002135 -0.001343 -0.000174 -0.000011 5 C -0.093217 -0.253471 0.073551 -0.087429 -0.000920 -0.003469 6 C 0.336472 -1.117311 0.054810 0.059546 -0.026425 -0.001668 7 H 0.993940 -0.537907 0.019116 0.083936 0.015458 -0.003224 8 C -0.537907 9.015725 0.025988 -0.260455 -0.000824 -0.016902 9 H 0.019116 0.025988 0.690718 -0.126040 -0.013311 -0.009267 10 C 0.083936 -0.260455 -0.126040 6.298397 0.398870 0.386276 11 H 0.015458 -0.000824 -0.013311 0.398870 0.386483 0.003846 12 H -0.003224 -0.016902 -0.009267 0.386276 0.003846 0.351061 13 H -0.018984 0.007950 -0.018390 0.401582 -0.010675 -0.000822 14 C 0.039055 0.011383 -0.038443 -0.001985 0.001236 0.001810 15 H 0.016431 -0.005378 -0.009655 0.006838 -0.000142 0.000682 16 H 0.002119 -0.031103 -0.008334 0.003156 0.000830 0.000394 17 H -0.002380 -0.004993 -0.001947 -0.000478 0.000218 -0.000063 18 O 0.042569 0.016120 -0.002062 0.006822 -0.000276 0.000163 19 O -0.022089 0.012662 -0.000380 -0.002250 0.001184 0.000084 20 H -0.008421 0.002829 -0.000263 -0.000251 0.000509 -0.000137 21 O -0.147984 0.014355 -0.005694 -0.034514 -0.011187 0.012109 22 O -0.009818 0.030504 -0.000825 0.001732 -0.003896 -0.001383 23 H 0.038706 -0.021500 0.000698 0.007152 -0.002088 -0.000511 13 14 15 16 17 18 1 H -0.000104 0.024029 -0.002964 0.003717 0.000550 0.016481 2 C 0.000996 -0.084401 -0.028830 0.023912 -0.030200 0.062397 3 H -0.000010 -0.017461 0.002762 0.000211 0.001731 0.000480 4 H -0.000117 -0.036083 0.006828 -0.002467 -0.018637 -0.000059 5 C -0.001605 -0.750980 -0.111768 -0.066473 -0.126901 -0.678677 6 C -0.035613 -0.413526 0.034067 -0.096922 -0.026880 0.147672 7 H -0.018984 0.039055 0.016431 0.002119 -0.002380 0.042569 8 C 0.007950 0.011383 -0.005378 -0.031103 -0.004993 0.016120 9 H -0.018390 -0.038443 -0.009655 -0.008334 -0.001947 -0.002062 10 C 0.401582 -0.001985 0.006838 0.003156 -0.000478 0.006822 11 H -0.010675 0.001236 -0.000142 0.000830 0.000218 -0.000276 12 H -0.000822 0.001810 0.000682 0.000394 -0.000063 0.000163 13 H 0.394672 0.000148 -0.000527 -0.000058 0.000103 -0.000044 14 C 0.000148 7.132242 0.331048 0.455102 0.523527 0.059982 15 H -0.000527 0.331048 0.513321 -0.025012 -0.046504 0.003322 16 H -0.000058 0.455102 -0.025012 0.418238 0.026485 0.016995 17 H 0.000103 0.523527 -0.046504 0.026485 0.446482 0.029433 18 O -0.000044 0.059982 0.003322 0.016995 0.029433 9.068510 19 O 0.000076 0.013388 0.003694 -0.003435 -0.006610 -0.206522 20 H 0.000061 0.000115 0.000177 0.000168 -0.000289 0.019797 21 O 0.005579 0.079929 -0.001386 0.025483 0.009499 -0.008406 22 O 0.000313 -0.013060 0.000291 0.000131 -0.000641 -0.014806 23 H 0.000040 0.000772 0.000327 -0.000294 -0.000485 0.003220 19 20 21 22 23 1 H -0.004438 0.000403 0.005774 -0.000894 -0.000244 2 C -0.006176 0.007589 0.011174 -0.004532 -0.000640 3 H 0.003783 -0.001024 0.004111 -0.000376 0.000031 4 H -0.001325 0.001162 -0.004747 0.000525 -0.000051 5 C -0.070973 0.005798 0.096298 0.030554 -0.011414 6 C -0.046640 0.009169 -0.232624 -0.127689 0.007160 7 H -0.022089 -0.008421 -0.147984 -0.009818 0.038706 8 C 0.012662 0.002829 0.014355 0.030504 -0.021500 9 H -0.000380 -0.000263 -0.005694 -0.000825 0.000698 10 C -0.002250 -0.000251 -0.034514 0.001732 0.007152 11 H 0.001184 0.000509 -0.011187 -0.003896 -0.002088 12 H 0.000084 -0.000137 0.012109 -0.001383 -0.000511 13 H 0.000076 0.000061 0.005579 0.000313 0.000040 14 C 0.013388 0.000115 0.079929 -0.013060 0.000772 15 H 0.003694 0.000177 -0.001386 0.000291 0.000327 16 H -0.003435 0.000168 0.025483 0.000131 -0.000294 17 H -0.006610 -0.000289 0.009499 -0.000641 -0.000485 18 O -0.206522 0.019797 -0.008406 -0.014806 0.003220 19 O 8.624411 0.160711 0.014285 -0.013326 0.002186 20 H 0.160711 0.555649 -0.005647 0.000303 -0.006736 21 O 0.014285 -0.005647 8.884327 -0.192058 0.013601 22 O -0.013326 0.000303 -0.192058 8.406522 0.173436 23 H 0.002186 -0.006736 0.013601 0.173436 0.670831 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001496 0.003910 0.000308 -0.002490 -0.003448 0.002077 2 C 0.003910 0.052125 0.012346 -0.018791 -0.016659 0.039731 3 H 0.000308 0.012346 0.004012 -0.006257 -0.003350 0.012289 4 H -0.002490 -0.018791 -0.006257 0.018505 0.002396 -0.007850 5 C -0.003448 -0.016659 -0.003350 0.002396 0.008245 -0.001118 6 C 0.002077 0.039731 0.012289 -0.007850 -0.001118 -0.050272 7 H -0.000956 0.003083 -0.001091 0.000328 -0.010470 0.033693 8 C 0.002568 -0.042779 -0.015201 0.011832 0.067850 -0.026399 9 H 0.000119 -0.000339 0.000599 0.000339 0.003638 0.028356 10 C -0.000564 0.001464 0.000344 -0.000719 -0.002817 0.029716 11 H -0.000053 -0.000487 -0.000106 0.000023 0.001714 0.008469 12 H -0.000031 -0.000486 -0.000397 0.000039 0.000556 -0.005011 13 H 0.000038 0.000696 0.000481 -0.000102 -0.001144 0.002299 14 C -0.001263 -0.026623 -0.008298 0.007429 -0.023093 -0.032285 15 H 0.000185 -0.003713 -0.001803 0.001248 0.004687 -0.002322 16 H -0.000144 -0.000937 -0.000424 0.000164 0.000520 0.000931 17 H -0.000035 0.002576 0.000630 -0.000880 -0.006478 -0.001862 18 O 0.000857 0.007000 0.001437 -0.002546 0.000888 0.019431 19 O 0.000102 -0.002813 -0.000641 0.001006 0.002163 -0.007352 20 H 0.000190 -0.000058 -0.000023 -0.000014 0.002858 -0.001478 21 O -0.000129 -0.004773 -0.000786 0.000194 0.006194 -0.055059 22 O 0.000035 0.000947 0.000248 -0.000042 0.000546 0.012382 23 H 0.000015 0.000349 0.000071 -0.000033 -0.000378 0.002067 7 8 9 10 11 12 1 H -0.000956 0.002568 0.000119 -0.000564 -0.000053 -0.000031 2 C 0.003083 -0.042779 -0.000339 0.001464 -0.000487 -0.000486 3 H -0.001091 -0.015201 0.000599 0.000344 -0.000106 -0.000397 4 H 0.000328 0.011832 0.000339 -0.000719 0.000023 0.000039 5 C -0.010470 0.067850 0.003638 -0.002817 0.001714 0.000556 6 C 0.033693 -0.026399 0.028356 0.029716 0.008469 -0.005011 7 H 0.051424 -0.037607 0.000811 -0.003243 0.000615 0.000403 8 C -0.037607 1.242809 -0.070142 -0.074144 -0.016125 -0.010630 9 H 0.000811 -0.070142 -0.085599 0.016458 0.001064 -0.000242 10 C -0.003243 -0.074144 0.016458 -0.069709 0.000284 0.020119 11 H 0.000615 -0.016125 0.001064 0.000284 -0.005270 0.000268 12 H 0.000403 -0.010630 -0.000242 0.020119 0.000268 0.041255 13 H -0.000769 0.002443 0.000186 0.006842 0.004688 -0.004660 14 C -0.000858 -0.003472 -0.002922 -0.002120 -0.000331 0.000698 15 H 0.000609 -0.003755 -0.001300 -0.000020 0.000017 0.000175 16 H 0.000012 0.002058 -0.000114 -0.000664 0.000004 0.000102 17 H -0.000035 0.002823 0.000644 -0.000307 -0.000021 -0.000043 18 O 0.000423 -0.012752 -0.000627 0.000752 -0.000197 -0.000063 19 O -0.002139 0.004015 0.000165 -0.000369 0.000004 0.000043 20 H -0.000385 -0.001456 -0.000010 0.000213 -0.000011 0.000013 21 O -0.013315 0.009714 -0.002084 0.005235 0.000853 0.000967 22 O 0.002328 -0.003803 0.000360 0.000386 -0.000017 -0.000548 23 H -0.000493 0.000528 0.000028 -0.000517 0.000027 -0.000201 13 14 15 16 17 18 1 H 0.000038 -0.001263 0.000185 -0.000144 -0.000035 0.000857 2 C 0.000696 -0.026623 -0.003713 -0.000937 0.002576 0.007000 3 H 0.000481 -0.008298 -0.001803 -0.000424 0.000630 0.001437 4 H -0.000102 0.007429 0.001248 0.000164 -0.000880 -0.002546 5 C -0.001144 -0.023093 0.004687 0.000520 -0.006478 0.000888 6 C 0.002299 -0.032285 -0.002322 0.000931 -0.001862 0.019431 7 H -0.000769 -0.000858 0.000609 0.000012 -0.000035 0.000423 8 C 0.002443 -0.003472 -0.003755 0.002058 0.002823 -0.012752 9 H 0.000186 -0.002922 -0.001300 -0.000114 0.000644 -0.000627 10 C 0.006842 -0.002120 -0.000020 -0.000664 -0.000307 0.000752 11 H 0.004688 -0.000331 0.000017 0.000004 -0.000021 -0.000197 12 H -0.004660 0.000698 0.000175 0.000102 -0.000043 -0.000063 13 H 0.006768 -0.000279 -0.000055 -0.000058 0.000008 0.000115 14 C -0.000279 0.076242 0.004086 -0.000477 -0.000124 -0.009475 15 H -0.000055 0.004086 -0.003374 0.001649 0.001767 -0.001306 16 H -0.000058 -0.000477 0.001649 -0.003185 -0.000489 -0.000528 17 H 0.000008 -0.000124 0.001767 -0.000489 0.000373 0.002145 18 O 0.000115 -0.009475 -0.001306 -0.000528 0.002145 0.001723 19 O -0.000042 0.002960 0.000042 0.000099 0.000149 -0.002375 20 H 0.000004 0.000432 -0.000015 0.000110 0.000000 -0.000682 21 O -0.000196 0.008540 0.000648 -0.000782 0.000293 -0.003599 22 O 0.000036 -0.003009 -0.000138 0.000141 -0.000004 0.000430 23 H 0.000029 -0.000400 -0.000060 -0.000052 0.000026 0.000182 19 20 21 22 23 1 H 0.000102 0.000190 -0.000129 0.000035 0.000015 2 C -0.002813 -0.000058 -0.004773 0.000947 0.000349 3 H -0.000641 -0.000023 -0.000786 0.000248 0.000071 4 H 0.001006 -0.000014 0.000194 -0.000042 -0.000033 5 C 0.002163 0.002858 0.006194 0.000546 -0.000378 6 C -0.007352 -0.001478 -0.055059 0.012382 0.002067 7 H -0.002139 -0.000385 -0.013315 0.002328 -0.000493 8 C 0.004015 -0.001456 0.009714 -0.003803 0.000528 9 H 0.000165 -0.000010 -0.002084 0.000360 0.000028 10 C -0.000369 0.000213 0.005235 0.000386 -0.000517 11 H 0.000004 -0.000011 0.000853 -0.000017 0.000027 12 H 0.000043 0.000013 0.000967 -0.000548 -0.000201 13 H -0.000042 0.000004 -0.000196 0.000036 0.000029 14 C 0.002960 0.000432 0.008540 -0.003009 -0.000400 15 H 0.000042 -0.000015 0.000648 -0.000138 -0.000060 16 H 0.000099 0.000110 -0.000782 0.000141 -0.000052 17 H 0.000149 0.000000 0.000293 -0.000004 0.000026 18 O -0.002375 -0.000682 -0.003599 0.000430 0.000182 19 O 0.002946 0.000323 0.002478 -0.000830 -0.000119 20 H 0.000323 -0.000678 0.000650 -0.000452 0.000080 21 O 0.002478 0.000650 0.094722 -0.010574 -0.002575 22 O -0.000830 -0.000452 -0.010574 0.021463 0.002371 23 H -0.000119 0.000080 -0.002575 0.002371 -0.001448 Mulliken charges and spin densities: 1 2 1 H 0.284242 -0.000207 2 C -1.419631 0.005767 3 H 0.330300 -0.005612 4 H 0.208253 0.003776 5 C 1.853553 0.033299 6 C 1.100707 0.000431 7 H 0.331929 0.022365 8 C -0.806806 1.028374 9 H 0.385230 -0.110610 10 C -1.121197 -0.073381 11 H 0.258623 -0.004592 12 H 0.283249 0.042324 13 H 0.275427 0.017330 14 C -1.317826 -0.014641 15 H 0.312380 -0.002747 16 H 0.257154 -0.002064 17 H 0.228980 0.001157 18 O -0.583111 0.001233 19 O -0.452301 -0.000187 20 H 0.258326 -0.000389 21 O -0.532278 0.036617 22 O -0.261005 0.022258 23 H 0.125803 -0.000502 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.596836 0.003724 5 C 1.853553 0.033299 6 C 1.432635 0.022796 8 C -0.421576 0.917764 10 C -0.303898 -0.018319 14 C -0.519312 -0.018295 18 O -0.583111 0.001233 19 O -0.193975 -0.000576 21 O -0.532278 0.036617 22 O -0.135202 0.021756 Electronic spatial extent (au): = 1542.3447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5358 Y= -0.3413 Z= -0.8867 Tot= 3.6613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1785 YY= -53.7113 ZZ= -63.2208 XY= -3.6174 XZ= 2.5320 YZ= -3.8173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8083 YY= 6.6589 ZZ= -2.8506 XY= -3.6174 XZ= 2.5320 YZ= -3.8173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9472 YYY= 41.2687 ZZZ= 0.9608 XYY= -4.7484 XXY= 2.0323 XXZ= 2.9084 XZZ= 2.2250 YZZ= 5.4410 YYZ= -5.5267 XYZ= 1.2328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1023.4569 YYYY= -558.7387 ZZZZ= -328.8212 XXXY= -9.1822 XXXZ= 4.5029 YYYX= -17.2563 YYYZ= -20.6192 ZZZX= -3.3576 ZZZY= -1.4019 XXYY= -251.6912 XXZZ= -230.8980 YYZZ= -164.5365 XXYZ= 1.8391 YYXZ= -5.1971 ZZXY= -1.9493 N-N= 6.178569684167D+02 E-N=-2.494137722975D+03 KE= 5.340609431302D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.31672 -0.11301 -0.10565 2 C(13) 0.00472 5.30960 1.89460 1.77109 3 H(1) 0.00119 5.33666 1.90425 1.78012 4 H(1) 0.00108 4.83032 1.72358 1.61122 5 C(13) -0.00027 -0.30516 -0.10889 -0.10179 6 C(13) -0.01746 -19.62651 -7.00323 -6.54670 7 H(1) 0.01194 53.36095 19.04051 17.79930 8 C(13) 0.03476 39.07999 13.94471 13.03568 9 H(1) -0.01314 -58.73516 -20.95816 -19.59194 10 C(13) -0.02655 -29.85097 -10.65157 -9.95721 11 H(1) 0.00764 34.13040 12.17858 11.38468 12 H(1) 0.02896 129.45260 46.19191 43.18074 13 H(1) 0.00698 31.18342 11.12702 10.40167 14 C(13) 0.00078 0.88096 0.31435 0.29386 15 H(1) 0.00014 0.62359 0.22251 0.20801 16 H(1) 0.00016 0.71685 0.25579 0.23912 17 H(1) 0.00031 1.38198 0.49313 0.46098 18 O(17) -0.00034 0.20736 0.07399 0.06917 19 O(17) 0.00042 -0.25515 -0.09104 -0.08511 20 H(1) 0.00000 0.01325 0.00473 0.00442 21 O(17) 0.11654 -70.64441 -25.20768 -23.56444 22 O(17) -0.00462 2.79788 0.99835 0.93327 23 H(1) -0.00034 -1.50202 -0.53596 -0.50102 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004286 -0.003472 -0.000814 2 Atom 0.014119 -0.006339 -0.007781 3 Atom 0.006700 0.000836 -0.007537 4 Atom 0.003556 -0.001274 -0.002282 5 Atom 0.012855 -0.007484 -0.005371 6 Atom 0.007953 0.005328 -0.013281 7 Atom -0.000052 0.002781 -0.002730 8 Atom -0.481805 -0.230459 0.712264 9 Atom -0.069976 0.052569 0.017407 10 Atom 0.004688 -0.006335 0.001647 11 Atom 0.000595 0.000179 -0.000774 12 Atom 0.009955 -0.003683 -0.006272 13 Atom 0.014353 -0.008544 -0.005808 14 Atom 0.005625 -0.004313 -0.001312 15 Atom 0.001454 -0.001780 0.000326 16 Atom 0.002000 -0.003301 0.001301 17 Atom 0.002362 -0.001719 -0.000643 18 Atom 0.000246 0.000310 -0.000555 19 Atom 0.006618 -0.002721 -0.003897 20 Atom 0.001854 0.000080 -0.001934 21 Atom -0.114788 -0.039010 0.153798 22 Atom -0.002736 0.061825 -0.059088 23 Atom -0.001053 0.006075 -0.005022 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000963 -0.004810 0.000153 2 Atom 0.000880 -0.004645 0.000229 3 Atom -0.007866 -0.003179 0.002816 4 Atom -0.002368 -0.000408 -0.000050 5 Atom 0.001982 0.002040 0.001051 6 Atom 0.007790 -0.003526 -0.003895 7 Atom 0.011912 -0.008350 -0.005784 8 Atom -0.149862 -0.297636 0.633632 9 Atom -0.013071 -0.010682 -0.032314 10 Atom -0.011327 0.001590 0.009248 11 Atom -0.007602 0.009259 -0.007709 12 Atom -0.011045 -0.002651 0.002754 13 Atom 0.003981 0.006718 0.000333 14 Atom -0.002378 0.004423 -0.000370 15 Atom -0.004865 0.005693 -0.003725 16 Atom 0.000334 0.005311 0.000671 17 Atom -0.001019 0.002249 -0.000441 18 Atom 0.000790 0.000273 0.000511 19 Atom 0.003876 -0.000035 -0.000147 20 Atom 0.002499 -0.001153 -0.000199 21 Atom -0.016874 0.006838 0.088154 22 Atom 0.065701 0.002610 0.009150 23 Atom -0.000155 0.001450 -0.001044 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -2.135 -0.762 -0.712 0.4451 0.6244 0.6418 1 H(1) Bbb -0.0033 -1.737 -0.620 -0.579 -0.2653 0.7765 -0.5715 Bcc 0.0073 3.872 1.382 1.291 0.8553 -0.0841 -0.5113 Baa -0.0088 -1.180 -0.421 -0.393 0.2020 -0.1627 0.9658 2 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 -0.0045 0.9859 0.1670 Bcc 0.0151 2.026 0.723 0.676 0.9794 0.0381 -0.1985 Baa -0.0085 -4.516 -1.611 -1.506 0.0911 -0.2172 0.9719 3 H(1) Bbb -0.0046 -2.436 -0.869 -0.812 0.5912 0.7971 0.1227 Bcc 0.0130 6.951 2.480 2.319 0.8013 -0.5634 -0.2010 Baa -0.0025 -1.320 -0.471 -0.440 0.2831 0.5905 0.7558 4 H(1) Bbb -0.0021 -1.104 -0.394 -0.368 0.2533 0.7140 -0.6527 Bcc 0.0045 2.423 0.865 0.808 0.9250 -0.3762 -0.0526 Baa -0.0080 -1.071 -0.382 -0.357 -0.0567 0.9406 -0.3348 5 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 -0.1404 0.3245 0.9354 Bcc 0.0133 1.783 0.636 0.595 0.9885 0.1001 0.1137 Baa -0.0143 -1.914 -0.683 -0.638 0.1016 0.1550 0.9827 6 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 -0.6576 0.7517 -0.0505 Bcc 0.0155 2.078 0.741 0.693 0.7465 0.6410 -0.1783 Baa -0.0118 -6.271 -2.238 -2.092 0.7772 -0.4709 0.4174 7 H(1) Bbb -0.0063 -3.379 -1.206 -1.127 -0.0681 0.5965 0.7997 Bcc 0.0181 9.650 3.443 3.219 0.6255 0.6500 -0.4315 Baa -0.5520 -74.073 -26.431 -24.708 0.9749 0.1695 0.1445 8 C(13) Bbb -0.5488 -73.644 -26.278 -24.565 -0.0847 0.8822 -0.4632 Bcc 1.1008 147.717 52.709 49.273 -0.2060 0.4394 0.8744 Baa -0.0737 -39.325 -14.032 -13.117 0.9758 0.1433 0.1652 9 H(1) Bbb 0.0017 0.900 0.321 0.300 -0.2147 0.4837 0.8485 Bcc 0.0720 38.424 13.711 12.817 -0.0417 0.8634 -0.5028 Baa -0.0175 -2.343 -0.836 -0.781 0.4368 0.7949 -0.4211 10 C(13) Bbb 0.0042 0.569 0.203 0.190 0.5462 0.1376 0.8263 Bcc 0.0132 1.774 0.633 0.592 0.7148 -0.5909 -0.3740 Baa -0.0094 -5.038 -1.798 -1.680 -0.6120 0.1401 0.7784 11 H(1) Bbb -0.0070 -3.717 -1.326 -1.240 0.5122 0.8201 0.2551 Bcc 0.0164 8.754 3.124 2.920 0.6026 -0.5548 0.5737 Baa -0.0102 -5.446 -1.943 -1.817 0.4254 0.8507 -0.3088 12 H(1) Bbb -0.0065 -3.465 -1.236 -1.156 0.2844 0.1983 0.9380 Bcc 0.0167 8.910 3.179 2.972 0.8592 -0.4869 -0.1575 Baa -0.0095 -5.091 -1.817 -1.698 -0.2548 0.8897 0.3789 13 H(1) Bbb -0.0074 -3.971 -1.417 -1.325 -0.1931 -0.4307 0.8816 Bcc 0.0170 9.062 3.234 3.023 0.9475 0.1514 0.2815 Baa -0.0050 -0.677 -0.241 -0.226 0.3220 0.9005 -0.2924 14 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 -0.3255 0.3952 0.8590 Bcc 0.0082 1.101 0.393 0.367 0.8890 -0.1814 0.4204 Baa -0.0054 -2.864 -1.022 -0.955 0.6891 0.6831 -0.2420 15 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 -0.2847 0.5623 0.7764 Bcc 0.0098 5.244 1.871 1.749 0.6664 -0.4661 0.5820 Baa -0.0038 -2.036 -0.727 -0.679 -0.5743 -0.4849 0.6595 16 H(1) Bbb -0.0032 -1.709 -0.610 -0.570 -0.3761 0.8719 0.3136 Bcc 0.0070 3.746 1.337 1.250 0.7271 0.0680 0.6831 Baa -0.0020 -1.065 -0.380 -0.355 0.3901 0.8411 -0.3746 17 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 -0.3125 0.5037 0.8054 Bcc 0.0038 2.020 0.721 0.674 0.8661 -0.1971 0.4593 Baa -0.0008 0.058 0.021 0.019 0.1547 -0.5000 0.8521 18 O(17) Bbb -0.0004 0.032 0.011 0.011 0.7514 -0.5005 -0.4300 Bcc 0.0012 -0.090 -0.032 -0.030 0.6415 0.7068 0.2983 Baa -0.0042 0.302 0.108 0.101 -0.3068 0.8583 0.4113 19 O(17) Bbb -0.0038 0.278 0.099 0.093 0.1456 -0.3847 0.9115 Bcc 0.0080 -0.580 -0.207 -0.194 0.9405 0.3396 -0.0070 Baa -0.0024 -1.306 -0.466 -0.436 0.4313 -0.3611 0.8268 20 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 -0.3918 0.7505 0.5322 Bcc 0.0038 2.035 0.726 0.679 0.8127 0.5535 -0.1822 Baa -0.1216 8.802 3.141 2.936 0.9360 0.3279 -0.1282 21 O(17) Bbb -0.0664 4.804 1.714 1.602 -0.3521 0.8726 -0.3384 Bcc 0.1880 -13.606 -4.855 -4.538 0.0009 0.3619 0.9322 Baa -0.0600 4.343 1.550 1.449 0.1048 -0.1305 0.9859 22 O(17) Bbb -0.0432 3.129 1.116 1.044 0.8434 -0.5137 -0.1577 Bcc 0.1033 -7.472 -2.666 -2.492 0.5270 0.8480 0.0563 Baa -0.0056 -2.973 -1.061 -0.992 -0.3020 0.0812 0.9498 23 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 0.9524 0.0684 0.2970 Bcc 0.0062 3.300 1.177 1.101 -0.0409 0.9944 -0.0980 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.0127430 412,-1.3870941158,-1.8871692005\C,0.9682954193,-1.8081149822,-0.884178 8348\H,0.1662225627,-2.5450739165,-0.8511556572\H,1.9123668577,-2.3113 000971,-0.6791881373\C,0.7453478292,-0.7117293522,0.1502363965\C,-0.56 70587125,0.0396358904,-0.1539000246\H,-0.5028066631,0.4546501308,-1.16 51896727\C,-1.7910413969,-0.7916152045,-0.045172664\H,-1.7634387128,-1 .7154470947,0.5144716969\C,-3.0973763114,-0.2736214233,-0.5165061188\H ,-2.9815099256,0.3516575763,-1.4047024984\H,-3.5782422494,0.3489490439 ,0.2476482394\H,-3.7883593833,-1.0832353994,-0.7505922581\C,0.78277421 93,-1.2546882339,1.5720819746\H,0.0789049848,-2.0762952556,1.691973093 \H,0.5423764694,-0.4719358205,2.2885392722\H,1.7818040493,-1.632072039 8,1.7849195491\O,1.8504619633,0.1976339179,0.1535189925\O,1.9638937556 ,0.8537173368,-1.1023036329\H,1.5004772022,1.6788739195,-0.9026772349\ O,-0.7721711909,1.1562997536,0.7399725015\O,-0.0638146575,2.3005287501 ,0.2572652256\H,-0.7909821505,2.8595716164,-0.033278007\\Version=EM64L -G09RevD.01\State=2-A\HF=-537.156203\S2=0.755024\S2-1=0.\S2A=0.75002\R MSD=7.521e-09\RMSF=5.017e-06\Dipole=-1.3965852,-0.08683,-0.3419125\Qua drupole=-3.0127965,5.0392105,-2.026414,-2.3613517,1.8182121,-3.0281676 \PG=C01 [X(C6H13O4)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 6 days 3 hours 0 minutes 29.2 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 21:44:19 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-avtz-16ooh-15-p069.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.0127430412,-1.3870941158,-1.8871692005 C,0,0.9682954193,-1.8081149822,-0.8841788348 H,0,0.1662225627,-2.5450739165,-0.8511556572 H,0,1.9123668577,-2.3113000971,-0.6791881373 C,0,0.7453478292,-0.7117293522,0.1502363965 C,0,-0.5670587125,0.0396358904,-0.1539000246 H,0,-0.5028066631,0.4546501308,-1.1651896727 C,0,-1.7910413969,-0.7916152045,-0.045172664 H,0,-1.7634387128,-1.7154470947,0.5144716969 C,0,-3.0973763114,-0.2736214233,-0.5165061188 H,0,-2.9815099256,0.3516575763,-1.4047024984 H,0,-3.5782422494,0.3489490439,0.2476482394 H,0,-3.7883593833,-1.0832353994,-0.7505922581 C,0,0.7827742193,-1.2546882339,1.5720819746 H,0,0.0789049848,-2.0762952556,1.691973093 H,0,0.5423764694,-0.4719358205,2.2885392722 H,0,1.7818040493,-1.6320720398,1.7849195491 O,0,1.8504619633,0.1976339179,0.1535189925 O,0,1.9638937556,0.8537173368,-1.1023036329 H,0,1.5004772022,1.6788739195,-0.9026772349 O,0,-0.7721711909,1.1562997536,0.7399725015 O,0,-0.0638146575,2.3005287501,0.2572652256 H,0,-0.7909821505,2.8595716164,-0.033278007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5425 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5224 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4312 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.445 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0805 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4822 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.088 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4214 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9672 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4297 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6328 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4601 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6797 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6516 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9982 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3566 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9451 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.95 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 110.2288 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 112.2573 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 110.3604 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 101.8577 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.468 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.4921 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.0378 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.1749 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 106.663 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.697 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 119.7332 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 120.5316 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 119.0798 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 111.4143 calculate D2E/DX2 analytically ! ! A23 A(8,10,12) 111.3001 calculate D2E/DX2 analytically ! ! A24 A(8,10,13) 111.5602 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 106.7446 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.5319 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.0602 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 110.8644 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.6694 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 109.1892 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 109.1245 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.0674 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.8642 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.6635 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 99.9737 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 109.8338 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 101.0999 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 58.7875 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -175.7147 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -63.0949 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -61.9215 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 63.5763 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 176.1961 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 178.2156 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -56.2865 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 56.3332 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -58.1202 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 64.066 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -175.5931 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) 176.5575 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -61.2563 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,21) 59.0846 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 63.6838 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) -174.13 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,21) -53.7891 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -54.2101 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) -175.4435 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 64.7419 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 70.0066 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -51.2268 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -171.0414 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) -171.9552 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 66.8114 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -53.0032 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 62.7969 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -58.8393 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) -178.2282 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 19.2683 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -170.0944 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,9) 141.0688 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,10) -48.2939 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,9) -104.5333 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,10) 66.104 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 83.9141 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -34.6331 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -150.7527 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,11) 35.4414 calculate D2E/DX2 analytically ! ! D41 D(6,8,10,12) -83.5754 calculate D2E/DX2 analytically ! ! D42 D(6,8,10,13) 156.9111 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,11) -153.8607 calculate D2E/DX2 analytically ! ! D44 D(9,8,10,12) 87.1224 calculate D2E/DX2 analytically ! ! D45 D(9,8,10,13) -32.3911 calculate D2E/DX2 analytically ! ! D46 D(5,18,19,20) 96.9473 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 109.2396 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012743 -1.387094 -1.887169 2 6 0 0.968295 -1.808115 -0.884179 3 1 0 0.166223 -2.545074 -0.851156 4 1 0 1.912367 -2.311300 -0.679188 5 6 0 0.745348 -0.711729 0.150236 6 6 0 -0.567059 0.039636 -0.153900 7 1 0 -0.502807 0.454650 -1.165190 8 6 0 -1.791041 -0.791615 -0.045173 9 1 0 -1.763439 -1.715447 0.514472 10 6 0 -3.097376 -0.273621 -0.516506 11 1 0 -2.981510 0.351658 -1.404702 12 1 0 -3.578242 0.348949 0.247648 13 1 0 -3.788359 -1.083235 -0.750592 14 6 0 0.782774 -1.254688 1.572082 15 1 0 0.078905 -2.076295 1.691973 16 1 0 0.542376 -0.471936 2.288539 17 1 0 1.781804 -1.632072 1.784920 18 8 0 1.850462 0.197634 0.153519 19 8 0 1.963894 0.853717 -1.102304 20 1 0 1.500477 1.678874 -0.902677 21 8 0 -0.772171 1.156300 0.739973 22 8 0 -0.063815 2.300529 0.257265 23 1 0 -0.790982 2.859572 -0.033278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088680 0.000000 3 H 1.769417 1.089734 0.000000 4 H 1.767116 1.089260 1.770097 0.000000 5 C 2.163016 1.523739 2.167793 2.146743 0.000000 6 C 2.745096 2.510937 2.775715 3.456932 1.542550 7 H 2.492021 2.713524 3.089427 3.704017 2.156079 8 C 3.407162 3.057964 2.748656 4.052980 2.545159 9 H 3.685496 3.070372 2.505357 3.910423 2.726559 10 C 4.473435 4.361140 3.990309 5.410742 3.924667 11 H 4.382931 4.531724 4.313431 5.618518 4.175895 12 H 5.352423 5.158000 4.858370 6.171121 4.452860 13 H 4.943149 4.813425 4.217322 5.831940 4.637242 14 C 3.469414 2.524662 2.813772 2.731415 1.522449 15 H 3.762620 2.738521 2.587447 3.006529 2.164056 16 H 4.300616 3.468850 3.781148 3.750672 2.161258 17 H 3.759748 2.795867 3.223751 2.559341 2.143236 18 O 2.716164 2.424472 3.371718 2.644236 1.431164 19 O 2.557721 2.850289 3.853113 3.193590 2.346132 20 H 3.256880 3.527414 4.429969 4.017597 2.719160 21 O 4.068986 3.801953 4.136718 4.609231 2.477940 22 O 4.399561 4.387380 4.976081 5.104038 3.120881 23 H 4.972374 5.060275 5.549357 5.870537 3.892066 6 7 8 9 10 6 C 0.000000 7 H 1.095021 0.000000 8 C 1.483554 2.113567 0.000000 9 H 2.226738 3.019897 1.080476 0.000000 10 C 2.575290 2.771816 1.482223 2.218370 0.000000 11 H 2.737049 2.492377 2.138366 3.072434 1.092379 12 H 3.053546 3.386087 2.140261 2.761601 1.096703 13 H 3.463186 3.651279 2.138209 2.469895 1.089830 14 C 2.544865 3.473789 3.074813 2.795360 4.514450 15 H 2.881264 3.861017 2.857408 2.216067 4.267994 16 H 2.730945 3.725482 3.315606 3.163925 4.599501 17 H 3.474304 4.275161 4.101320 3.766927 5.563124 18 O 2.442105 2.709783 3.778709 4.104929 5.015189 19 O 2.822750 2.499564 4.233696 4.807034 5.218286 20 H 2.742713 2.362368 4.203894 4.917608 5.010152 21 O 1.444997 2.048051 2.334293 3.046374 3.004995 22 O 2.352434 2.371362 3.554734 4.368402 4.053081 23 H 2.831383 2.673559 3.785687 4.709193 3.920442 11 12 13 14 15 11 H 0.000000 12 H 1.756804 0.000000 13 H 1.771379 1.758347 0.000000 14 C 5.060773 4.831588 5.130251 0.000000 15 H 4.985027 4.619806 4.680601 1.088505 0.000000 16 H 5.170698 4.671037 5.325907 1.088027 1.773321 17 H 6.066138 5.917579 6.144653 1.088935 1.762339 18 O 5.079343 5.431628 5.852722 2.293800 3.267416 19 O 4.980013 5.726468 6.079795 3.604547 4.466110 20 H 4.701249 5.374508 5.968599 3.904525 4.780625 21 O 3.182492 2.961120 4.041620 2.987160 3.475673 22 O 3.882420 4.019945 5.132043 3.883944 4.608182 23 H 3.601229 3.761777 5.004452 4.688392 5.300564 16 17 18 19 20 16 H 0.000000 17 H 1.770799 0.000000 18 O 2.591857 2.452347 0.000000 19 O 3.908437 3.814232 1.421409 0.000000 20 H 3.965829 4.273720 1.852596 0.967207 0.000000 21 O 2.603314 3.922974 2.853274 3.312339 2.852422 22 O 3.490000 4.604931 2.845590 2.837832 2.044243 23 H 4.274064 5.486341 3.754735 3.571499 2.720421 21 22 23 21 O 0.000000 22 O 1.429698 0.000000 23 H 1.870670 0.962142 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 1 0 1.075474 -1.309258 -1.907518 2 6 0 1.044084 -1.749794 -0.912447 3 1 0 0.270895 -2.517533 -0.895805 4 1 0 2.006181 -2.219933 -0.712883 5 6 0 0.775771 -0.681732 0.140659 6 6 0 -0.563630 0.023995 -0.154998 7 1 0 -0.512193 0.459442 -1.158398 8 6 0 -1.755022 -0.855549 -0.065999 9 1 0 -1.693634 -1.787632 0.477032 10 6 0 -3.078834 -0.379718 -0.533000 11 1 0 -2.984313 0.265557 -1.409344 12 1 0 -3.585758 0.209939 0.240362 13 1 0 -3.737366 -1.210930 -0.784299 14 6 0 0.829557 -1.248542 1.552637 15 1 0 0.157483 -2.098650 1.654990 16 1 0 0.556903 -0.488734 2.282127 17 1 0 1.841700 -1.591022 1.762524 18 8 0 1.845018 0.269252 0.164595 19 8 0 1.937091 0.951876 -1.078767 20 1 0 1.441597 1.754844 -0.866123 21 8 0 -0.814454 1.115552 0.758024 22 8 0 -0.149169 2.294742 0.298740 23 1 0 -0.896403 2.830581 0.015485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5747806 1.1152845 0.8608568 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 617.8724104240 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 = 617.8569684167 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.40D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-avtz-16ooh-15-p069.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 = 0.7550 S= 0.5025 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) = -537.156202953 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.10871936D+03 **** Warning!!: The largest beta MO coefficient is 0.11693968D+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= 7.54D+01 1.07D+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= 1.01D+01 2.43D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.80D-01 8.95D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.46D-03 8.79D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-04 1.13D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D-06 7.93D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.32D-08 6.41D-06. 53 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.37D-10 7.27D-07. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-12 7.51D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.77D-14 9.71D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-15 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 549 with 72 vectors. Isotropic polarizability for W= 0.000000 95.58 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 -- -19.32521 -19.32294 -19.29975 -19.29217 -10.34925 Alpha occ. eigenvalues -- -10.34895 -10.31377 -10.29227 -10.27495 -10.27295 Alpha occ. eigenvalues -- -1.24672 -1.22230 -1.03878 -1.00413 -0.90228 Alpha occ. eigenvalues -- -0.86430 -0.79613 -0.78724 -0.70753 -0.66278 Alpha occ. eigenvalues -- -0.63552 -0.61461 -0.60162 -0.56519 -0.55637 Alpha occ. eigenvalues -- -0.54411 -0.52008 -0.51338 -0.50048 -0.48913 Alpha occ. eigenvalues -- -0.47888 -0.47204 -0.46720 -0.45280 -0.44626 Alpha occ. eigenvalues -- -0.42469 -0.39886 -0.38029 -0.36671 -0.34545 Alpha occ. eigenvalues -- -0.29619 Alpha virt. eigenvalues -- 0.02341 0.03062 0.03831 0.03875 0.05027 Alpha virt. eigenvalues -- 0.05220 0.05698 0.05768 0.06279 0.07519 Alpha virt. eigenvalues -- 0.07663 0.07911 0.08333 0.09260 0.10076 Alpha virt. eigenvalues -- 0.10743 0.10989 0.11394 0.11748 0.12120 Alpha virt. eigenvalues -- 0.12367 0.13193 0.13291 0.13472 0.14078 Alpha virt. eigenvalues -- 0.14780 0.14864 0.15533 0.16179 0.16215 Alpha virt. eigenvalues -- 0.16876 0.16986 0.17650 0.18001 0.18272 Alpha virt. eigenvalues -- 0.18739 0.18811 0.19857 0.20307 0.20752 Alpha virt. eigenvalues -- 0.21057 0.22274 0.22601 0.22690 0.23181 Alpha virt. eigenvalues -- 0.23694 0.24566 0.24871 0.25487 0.25733 Alpha virt. eigenvalues -- 0.26110 0.26303 0.27217 0.27524 0.28192 Alpha virt. eigenvalues -- 0.28535 0.28924 0.29277 0.29757 0.30205 Alpha virt. eigenvalues -- 0.30664 0.31113 0.31268 0.31946 0.31981 Alpha virt. eigenvalues -- 0.32539 0.33162 0.33629 0.33915 0.34475 Alpha virt. eigenvalues -- 0.34660 0.35219 0.35786 0.36151 0.36834 Alpha virt. eigenvalues -- 0.37170 0.37891 0.38386 0.38961 0.39303 Alpha virt. eigenvalues -- 0.39446 0.39766 0.40490 0.40540 0.41472 Alpha virt. eigenvalues -- 0.41643 0.42221 0.42530 0.42943 0.43061 Alpha virt. eigenvalues -- 0.43529 0.44010 0.44310 0.44839 0.45256 Alpha virt. eigenvalues -- 0.45808 0.46020 0.46276 0.46794 0.46933 Alpha virt. eigenvalues -- 0.47236 0.47406 0.47974 0.48640 0.49023 Alpha virt. eigenvalues -- 0.49632 0.49979 0.50368 0.51535 0.51716 Alpha virt. eigenvalues -- 0.51951 0.52308 0.52737 0.53926 0.54114 Alpha virt. eigenvalues -- 0.54857 0.54979 0.55208 0.55918 0.56498 Alpha virt. eigenvalues -- 0.56760 0.56982 0.57329 0.58304 0.58978 Alpha virt. eigenvalues -- 0.59409 0.59987 0.60251 0.60622 0.61636 Alpha virt. eigenvalues -- 0.62185 0.63049 0.63375 0.63950 0.64118 Alpha virt. eigenvalues -- 0.65143 0.66350 0.66632 0.66881 0.68515 Alpha virt. eigenvalues -- 0.69122 0.69820 0.70073 0.70562 0.71745 Alpha virt. eigenvalues -- 0.71968 0.72891 0.73138 0.73988 0.74610 Alpha virt. eigenvalues -- 0.74768 0.76482 0.76855 0.76904 0.78100 Alpha virt. eigenvalues -- 0.78788 0.79611 0.79820 0.80233 0.80594 Alpha virt. eigenvalues -- 0.81127 0.81513 0.82281 0.83161 0.83595 Alpha virt. eigenvalues -- 0.84042 0.84319 0.84708 0.85423 0.86433 Alpha virt. eigenvalues -- 0.87598 0.87621 0.88013 0.88685 0.89025 Alpha virt. eigenvalues -- 0.89797 0.90636 0.90826 0.91569 0.91893 Alpha virt. eigenvalues -- 0.92113 0.92358 0.93480 0.93630 0.94098 Alpha virt. eigenvalues -- 0.94524 0.95130 0.95289 0.96172 0.96659 Alpha virt. eigenvalues -- 0.97208 0.97928 0.98519 0.99037 1.00241 Alpha virt. eigenvalues -- 1.01551 1.02029 1.02277 1.03047 1.03394 Alpha virt. eigenvalues -- 1.03974 1.04610 1.05271 1.05391 1.05821 Alpha virt. eigenvalues -- 1.06342 1.06890 1.07269 1.07903 1.08340 Alpha virt. eigenvalues -- 1.08658 1.09856 1.10477 1.11844 1.11936 Alpha virt. eigenvalues -- 1.12545 1.13111 1.13368 1.14057 1.14663 Alpha virt. eigenvalues -- 1.14721 1.15463 1.15851 1.17083 1.17311 Alpha virt. eigenvalues -- 1.17936 1.18554 1.19783 1.20183 1.20690 Alpha virt. eigenvalues -- 1.21592 1.22152 1.22428 1.23475 1.24014 Alpha virt. eigenvalues -- 1.24465 1.25087 1.25682 1.26297 1.27274 Alpha virt. eigenvalues -- 1.28681 1.29100 1.30135 1.30555 1.30989 Alpha virt. eigenvalues -- 1.32157 1.32745 1.33694 1.33969 1.34213 Alpha virt. eigenvalues -- 1.34778 1.35695 1.37005 1.38279 1.38857 Alpha virt. eigenvalues -- 1.38974 1.39882 1.40086 1.40683 1.40976 Alpha virt. eigenvalues -- 1.42151 1.43463 1.43807 1.44371 1.45302 Alpha virt. eigenvalues -- 1.46154 1.46996 1.47839 1.48312 1.48644 Alpha virt. eigenvalues -- 1.48998 1.49742 1.51098 1.51398 1.51529 Alpha virt. eigenvalues -- 1.52829 1.53506 1.53707 1.55046 1.55486 Alpha virt. eigenvalues -- 1.55840 1.56540 1.56926 1.57592 1.57978 Alpha virt. eigenvalues -- 1.58977 1.59124 1.59416 1.59781 1.61948 Alpha virt. eigenvalues -- 1.62385 1.62553 1.63389 1.64209 1.64948 Alpha virt. eigenvalues -- 1.65821 1.65941 1.66509 1.67372 1.68304 Alpha virt. eigenvalues -- 1.69240 1.69564 1.70048 1.71343 1.72040 Alpha virt. eigenvalues -- 1.72424 1.72722 1.73337 1.74431 1.75519 Alpha virt. eigenvalues -- 1.76574 1.76627 1.77669 1.78016 1.79226 Alpha virt. eigenvalues -- 1.79750 1.80089 1.81012 1.81808 1.81915 Alpha virt. eigenvalues -- 1.82511 1.83550 1.83985 1.84985 1.85475 Alpha virt. eigenvalues -- 1.86617 1.87180 1.88480 1.89576 1.89689 Alpha virt. eigenvalues -- 1.90831 1.91932 1.92854 1.93340 1.93823 Alpha virt. eigenvalues -- 1.94095 1.95869 1.96179 1.97458 1.98542 Alpha virt. eigenvalues -- 1.99325 2.00538 2.02233 2.02709 2.03465 Alpha virt. eigenvalues -- 2.03884 2.04756 2.05788 2.06629 2.07959 Alpha virt. eigenvalues -- 2.08704 2.09470 2.10001 2.10813 2.12473 Alpha virt. eigenvalues -- 2.13067 2.13222 2.14035 2.15190 2.15943 Alpha virt. eigenvalues -- 2.17276 2.18708 2.19202 2.19820 2.20263 Alpha virt. eigenvalues -- 2.21272 2.22308 2.22454 2.22883 2.24943 Alpha virt. eigenvalues -- 2.26055 2.26912 2.27862 2.28982 2.31119 Alpha virt. eigenvalues -- 2.31268 2.31953 2.33286 2.33702 2.34429 Alpha virt. eigenvalues -- 2.35672 2.36764 2.38271 2.39740 2.40588 Alpha virt. eigenvalues -- 2.41537 2.41963 2.43400 2.45477 2.46127 Alpha virt. eigenvalues -- 2.47654 2.49137 2.50093 2.51588 2.52383 Alpha virt. eigenvalues -- 2.53872 2.55635 2.57164 2.57683 2.59234 Alpha virt. eigenvalues -- 2.61926 2.62996 2.63872 2.65465 2.68853 Alpha virt. eigenvalues -- 2.69283 2.70397 2.71966 2.74387 2.74962 Alpha virt. eigenvalues -- 2.76965 2.77202 2.79683 2.80819 2.81068 Alpha virt. eigenvalues -- 2.85170 2.86502 2.87758 2.90028 2.91691 Alpha virt. eigenvalues -- 2.94204 2.95227 2.96471 2.97624 2.98869 Alpha virt. eigenvalues -- 3.01789 3.02376 3.05376 3.05406 3.06264 Alpha virt. eigenvalues -- 3.07848 3.10286 3.11930 3.14012 3.16779 Alpha virt. eigenvalues -- 3.17981 3.19706 3.19898 3.21559 3.21980 Alpha virt. eigenvalues -- 3.24874 3.25075 3.26939 3.28284 3.29513 Alpha virt. eigenvalues -- 3.29894 3.32593 3.34766 3.36060 3.36340 Alpha virt. eigenvalues -- 3.37752 3.38610 3.40399 3.41627 3.43570 Alpha virt. eigenvalues -- 3.44072 3.45160 3.46187 3.46283 3.48525 Alpha virt. eigenvalues -- 3.49165 3.50934 3.51548 3.51933 3.53553 Alpha virt. eigenvalues -- 3.54249 3.55634 3.55829 3.57134 3.58697 Alpha virt. eigenvalues -- 3.59238 3.60680 3.62542 3.63073 3.65028 Alpha virt. eigenvalues -- 3.65472 3.65714 3.66348 3.67905 3.70503 Alpha virt. eigenvalues -- 3.71660 3.72290 3.73202 3.74503 3.76082 Alpha virt. eigenvalues -- 3.76652 3.77460 3.78169 3.79181 3.80123 Alpha virt. eigenvalues -- 3.80836 3.81904 3.82990 3.83284 3.85346 Alpha virt. eigenvalues -- 3.87003 3.87573 3.88607 3.89797 3.90415 Alpha virt. eigenvalues -- 3.91086 3.92350 3.94358 3.95047 3.96238 Alpha virt. eigenvalues -- 3.97788 3.99001 4.00319 4.01173 4.02379 Alpha virt. eigenvalues -- 4.02947 4.05637 4.06247 4.06449 4.08437 Alpha virt. eigenvalues -- 4.09753 4.10318 4.11540 4.12646 4.13529 Alpha virt. eigenvalues -- 4.14932 4.15704 4.17311 4.18875 4.19190 Alpha virt. eigenvalues -- 4.19722 4.21470 4.22596 4.23944 4.24306 Alpha virt. eigenvalues -- 4.24819 4.26164 4.27159 4.30166 4.31762 Alpha virt. eigenvalues -- 4.31851 4.33769 4.35453 4.36222 4.37192 Alpha virt. eigenvalues -- 4.38950 4.40571 4.42047 4.43553 4.43990 Alpha virt. eigenvalues -- 4.45803 4.46217 4.46978 4.49479 4.49756 Alpha virt. eigenvalues -- 4.50718 4.53026 4.54799 4.55242 4.57017 Alpha virt. eigenvalues -- 4.58260 4.58913 4.60426 4.61026 4.61468 Alpha virt. eigenvalues -- 4.63762 4.64628 4.65705 4.66173 4.67347 Alpha virt. eigenvalues -- 4.69560 4.69992 4.70733 4.71560 4.73296 Alpha virt. eigenvalues -- 4.74737 4.77168 4.77812 4.78628 4.80577 Alpha virt. eigenvalues -- 4.81711 4.83741 4.85230 4.86470 4.88367 Alpha virt. eigenvalues -- 4.89918 4.90804 4.93108 4.94470 4.95708 Alpha virt. eigenvalues -- 4.96959 4.98285 4.99565 5.00369 5.03605 Alpha virt. eigenvalues -- 5.05522 5.07058 5.08395 5.09755 5.10052 Alpha virt. eigenvalues -- 5.11276 5.13170 5.14314 5.15870 5.17363 Alpha virt. eigenvalues -- 5.18017 5.19843 5.20698 5.21416 5.23359 Alpha virt. eigenvalues -- 5.24959 5.26028 5.27262 5.28238 5.29324 Alpha virt. eigenvalues -- 5.31004 5.32205 5.33768 5.34426 5.35470 Alpha virt. eigenvalues -- 5.36521 5.38664 5.41081 5.44680 5.45971 Alpha virt. eigenvalues -- 5.46981 5.48149 5.49756 5.50916 5.53753 Alpha virt. eigenvalues -- 5.54396 5.59621 5.60373 5.61741 5.63324 Alpha virt. eigenvalues -- 5.68762 5.71448 5.72562 5.78990 5.82036 Alpha virt. eigenvalues -- 5.85189 5.87912 5.90181 5.91713 5.92826 Alpha virt. eigenvalues -- 5.95078 5.96887 5.98897 5.99455 6.02937 Alpha virt. eigenvalues -- 6.06088 6.06952 6.08579 6.10715 6.16935 Alpha virt. eigenvalues -- 6.18811 6.25023 6.30349 6.34514 6.38145 Alpha virt. eigenvalues -- 6.39727 6.44633 6.48821 6.50504 6.52088 Alpha virt. eigenvalues -- 6.56975 6.57999 6.58949 6.61084 6.61820 Alpha virt. eigenvalues -- 6.65872 6.68975 6.69761 6.70046 6.70677 Alpha virt. eigenvalues -- 6.74467 6.78085 6.80635 6.82782 6.85744 Alpha virt. eigenvalues -- 6.88017 6.89277 6.91963 6.98023 7.00478 Alpha virt. eigenvalues -- 7.00778 7.02679 7.04633 7.05145 7.08049 Alpha virt. eigenvalues -- 7.09925 7.11628 7.13102 7.16340 7.19368 Alpha virt. eigenvalues -- 7.21148 7.28330 7.30736 7.33970 7.39755 Alpha virt. eigenvalues -- 7.50269 7.51720 7.54135 7.67428 7.72623 Alpha virt. eigenvalues -- 7.75948 7.80863 7.86317 7.92147 8.22901 Alpha virt. eigenvalues -- 8.32390 8.38687 8.48344 15.23338 15.63387 Alpha virt. eigenvalues -- 16.00166 16.04085 16.66320 17.28116 17.93913 Alpha virt. eigenvalues -- 18.20940 19.01122 19.93799 Beta occ. eigenvalues -- -19.32479 -19.32148 -19.29978 -19.29214 -10.34999 Beta occ. eigenvalues -- -10.34897 -10.30281 -10.29296 -10.27494 -10.27283 Beta occ. eigenvalues -- -1.24443 -1.22208 -1.03554 -1.00327 -0.88937 Beta occ. eigenvalues -- -0.85749 -0.79551 -0.78446 -0.69491 -0.65362 Beta occ. eigenvalues -- -0.63267 -0.61339 -0.59819 -0.56139 -0.55412 Beta occ. eigenvalues -- -0.54166 -0.51773 -0.50051 -0.49671 -0.48417 Beta occ. eigenvalues -- -0.47747 -0.47120 -0.46567 -0.45090 -0.44273 Beta occ. eigenvalues -- -0.42328 -0.39726 -0.37819 -0.36543 -0.34400 Beta virt. eigenvalues -- -0.00897 0.02530 0.03198 0.03932 0.04084 Beta virt. eigenvalues -- 0.05193 0.05433 0.05820 0.05928 0.06387 Beta virt. eigenvalues -- 0.07723 0.07759 0.08031 0.08428 0.09522 Beta virt. eigenvalues -- 0.10322 0.10926 0.11113 0.11581 0.11886 Beta virt. eigenvalues -- 0.12246 0.12421 0.13268 0.13483 0.13749 Beta virt. eigenvalues -- 0.14174 0.14919 0.14969 0.15846 0.16254 Beta virt. eigenvalues -- 0.16375 0.16945 0.17156 0.17744 0.18130 Beta virt. eigenvalues -- 0.18458 0.18848 0.18955 0.19930 0.20341 Beta virt. eigenvalues -- 0.20879 0.21153 0.22460 0.22668 0.22914 Beta virt. eigenvalues -- 0.23290 0.24035 0.24683 0.25012 0.25627 Beta virt. eigenvalues -- 0.25874 0.26301 0.26424 0.27335 0.27636 Beta virt. eigenvalues -- 0.28247 0.28628 0.28998 0.29480 0.29882 Beta virt. eigenvalues -- 0.30460 0.30859 0.31149 0.31321 0.31987 Beta virt. eigenvalues -- 0.32051 0.32623 0.33271 0.33764 0.34055 Beta virt. eigenvalues -- 0.34712 0.34919 0.35360 0.36029 0.36505 Beta virt. eigenvalues -- 0.36886 0.37277 0.37959 0.38467 0.39015 Beta virt. eigenvalues -- 0.39393 0.39590 0.39882 0.40562 0.40632 Beta virt. eigenvalues -- 0.41600 0.41778 0.42408 0.42675 0.43089 Beta virt. eigenvalues -- 0.43159 0.43693 0.44087 0.44376 0.44904 Beta virt. eigenvalues -- 0.45413 0.45935 0.46151 0.46405 0.46848 Beta virt. eigenvalues -- 0.47026 0.47230 0.47492 0.48119 0.48790 Beta virt. eigenvalues -- 0.49085 0.49708 0.50102 0.50411 0.51655 Beta virt. eigenvalues -- 0.51761 0.51994 0.52330 0.52828 0.54008 Beta virt. eigenvalues -- 0.54142 0.54932 0.55034 0.55282 0.56036 Beta virt. eigenvalues -- 0.56658 0.56826 0.57156 0.57431 0.58320 Beta virt. eigenvalues -- 0.59087 0.59391 0.60068 0.60273 0.60709 Beta virt. eigenvalues -- 0.61604 0.62220 0.63092 0.63420 0.64093 Beta virt. eigenvalues -- 0.64257 0.65174 0.66374 0.66668 0.66927 Beta virt. eigenvalues -- 0.68438 0.69172 0.70042 0.70126 0.70591 Beta virt. eigenvalues -- 0.71715 0.71981 0.72898 0.73253 0.73989 Beta virt. eigenvalues -- 0.74678 0.74859 0.76571 0.76991 0.77069 Beta virt. eigenvalues -- 0.78168 0.78803 0.79666 0.79850 0.80297 Beta virt. eigenvalues -- 0.80565 0.81168 0.81617 0.82298 0.83262 Beta virt. eigenvalues -- 0.83739 0.84101 0.84372 0.84716 0.85524 Beta virt. eigenvalues -- 0.86416 0.87616 0.87676 0.88106 0.88787 Beta virt. eigenvalues -- 0.89057 0.89808 0.90708 0.90799 0.91597 Beta virt. eigenvalues -- 0.91900 0.92140 0.92437 0.93603 0.93718 Beta virt. eigenvalues -- 0.94159 0.94509 0.95214 0.95322 0.96297 Beta virt. eigenvalues -- 0.96775 0.97259 0.98090 0.98701 0.99085 Beta virt. eigenvalues -- 1.00262 1.01608 1.02046 1.02315 1.02981 Beta virt. eigenvalues -- 1.03387 1.03996 1.04705 1.05316 1.05409 Beta virt. eigenvalues -- 1.05839 1.06331 1.06975 1.07293 1.07868 Beta virt. eigenvalues -- 1.08442 1.08684 1.10134 1.10517 1.11889 Beta virt. eigenvalues -- 1.11949 1.12592 1.13199 1.13468 1.14026 Beta virt. eigenvalues -- 1.14612 1.14710 1.15484 1.15900 1.17233 Beta virt. eigenvalues -- 1.17321 1.17971 1.18582 1.19778 1.20254 Beta virt. eigenvalues -- 1.20703 1.21549 1.22126 1.22409 1.23491 Beta virt. eigenvalues -- 1.24070 1.24456 1.25169 1.25682 1.26303 Beta virt. eigenvalues -- 1.27328 1.28679 1.29072 1.30112 1.30590 Beta virt. eigenvalues -- 1.31110 1.32281 1.32832 1.33715 1.34030 Beta virt. eigenvalues -- 1.34179 1.34810 1.35756 1.36977 1.38258 Beta virt. eigenvalues -- 1.38906 1.39078 1.39963 1.40179 1.40722 Beta virt. eigenvalues -- 1.40974 1.42223 1.43595 1.43823 1.44453 Beta virt. eigenvalues -- 1.45369 1.46248 1.47047 1.47875 1.48357 Beta virt. eigenvalues -- 1.48833 1.49017 1.49768 1.51144 1.51399 Beta virt. eigenvalues -- 1.51559 1.52930 1.53608 1.53988 1.55046 Beta virt. eigenvalues -- 1.55543 1.55939 1.56751 1.56982 1.57810 Beta virt. eigenvalues -- 1.58067 1.59054 1.59184 1.59481 1.59832 Beta virt. eigenvalues -- 1.61997 1.62433 1.62618 1.63627 1.64277 Beta virt. eigenvalues -- 1.65009 1.65964 1.66158 1.66532 1.67445 Beta virt. eigenvalues -- 1.68346 1.69293 1.69667 1.70158 1.71433 Beta virt. eigenvalues -- 1.72131 1.72416 1.72792 1.73333 1.74693 Beta virt. eigenvalues -- 1.75561 1.76625 1.76839 1.77708 1.78076 Beta virt. eigenvalues -- 1.79411 1.79923 1.80254 1.81035 1.81881 Beta virt. eigenvalues -- 1.82032 1.82633 1.83627 1.84021 1.85536 Beta virt. eigenvalues -- 1.85599 1.86748 1.87321 1.88667 1.89691 Beta virt. eigenvalues -- 1.89823 1.90989 1.92184 1.93023 1.93544 Beta virt. eigenvalues -- 1.93886 1.94244 1.96000 1.96248 1.97479 Beta virt. eigenvalues -- 1.98717 1.99461 2.00701 2.02264 2.02877 Beta virt. eigenvalues -- 2.03569 2.04005 2.04882 2.05915 2.06844 Beta virt. eigenvalues -- 2.08146 2.08943 2.09653 2.10216 2.11017 Beta virt. eigenvalues -- 2.12557 2.13129 2.13295 2.14149 2.15341 Beta virt. eigenvalues -- 2.16067 2.17405 2.18789 2.19343 2.19966 Beta virt. eigenvalues -- 2.20322 2.21413 2.22383 2.22728 2.23038 Beta virt. eigenvalues -- 2.25154 2.26077 2.27022 2.27948 2.28990 Beta virt. eigenvalues -- 2.31237 2.31466 2.32172 2.33376 2.33725 Beta virt. eigenvalues -- 2.34501 2.35877 2.36811 2.38351 2.39950 Beta virt. eigenvalues -- 2.40722 2.41784 2.41991 2.43499 2.45856 Beta virt. eigenvalues -- 2.46175 2.47788 2.49362 2.50351 2.51701 Beta virt. eigenvalues -- 2.52602 2.53985 2.55843 2.57224 2.57799 Beta virt. eigenvalues -- 2.59453 2.62021 2.63073 2.64006 2.65621 Beta virt. eigenvalues -- 2.68986 2.69341 2.70461 2.72188 2.74512 Beta virt. eigenvalues -- 2.75048 2.77134 2.77535 2.79785 2.80887 Beta virt. eigenvalues -- 2.81241 2.85441 2.86624 2.87918 2.90241 Beta virt. eigenvalues -- 2.91886 2.94569 2.95255 2.96888 2.97806 Beta virt. eigenvalues -- 2.98984 3.02102 3.02594 3.05535 3.05669 Beta virt. eigenvalues -- 3.06506 3.08095 3.10590 3.12432 3.14510 Beta virt. eigenvalues -- 3.17286 3.18298 3.19871 3.20504 3.22023 Beta virt. eigenvalues -- 3.22602 3.25238 3.25354 3.27415 3.28467 Beta virt. eigenvalues -- 3.29652 3.30201 3.33189 3.35175 3.36310 Beta virt. eigenvalues -- 3.37098 3.38463 3.39299 3.40719 3.42119 Beta virt. eigenvalues -- 3.44061 3.44383 3.45369 3.46452 3.46650 Beta virt. eigenvalues -- 3.48738 3.49467 3.51204 3.51745 3.52457 Beta virt. eigenvalues -- 3.53684 3.54436 3.55954 3.56202 3.57875 Beta virt. eigenvalues -- 3.59500 3.59851 3.60918 3.62914 3.63417 Beta virt. eigenvalues -- 3.65164 3.65670 3.66041 3.66604 3.68066 Beta virt. eigenvalues -- 3.70917 3.71869 3.72597 3.73756 3.74820 Beta virt. eigenvalues -- 3.76512 3.76993 3.77947 3.78489 3.79473 Beta virt. eigenvalues -- 3.80571 3.81229 3.82393 3.83330 3.83756 Beta virt. eigenvalues -- 3.85894 3.87557 3.88209 3.89075 3.90173 Beta virt. eigenvalues -- 3.90664 3.91827 3.92636 3.94494 3.95212 Beta virt. eigenvalues -- 3.96610 3.98275 3.99492 4.00723 4.01420 Beta virt. eigenvalues -- 4.02468 4.03234 4.05914 4.06499 4.06769 Beta virt. eigenvalues -- 4.08690 4.10058 4.10573 4.11828 4.12893 Beta virt. eigenvalues -- 4.14008 4.15186 4.16080 4.17766 4.19170 Beta virt. eigenvalues -- 4.19448 4.20159 4.21888 4.22818 4.24349 Beta virt. eigenvalues -- 4.24601 4.25007 4.26495 4.27287 4.30274 Beta virt. eigenvalues -- 4.31930 4.32267 4.34158 4.35614 4.36640 Beta virt. eigenvalues -- 4.37585 4.39217 4.41008 4.42269 4.43661 Beta virt. eigenvalues -- 4.44181 4.46068 4.46515 4.47292 4.49629 Beta virt. eigenvalues -- 4.50126 4.51308 4.53347 4.55001 4.55507 Beta virt. eigenvalues -- 4.57140 4.58436 4.59189 4.60634 4.61191 Beta virt. eigenvalues -- 4.61804 4.63903 4.64759 4.65853 4.66455 Beta virt. eigenvalues -- 4.67460 4.69977 4.70170 4.70904 4.71818 Beta virt. eigenvalues -- 4.73399 4.75045 4.77388 4.78121 4.78812 Beta virt. eigenvalues -- 4.80714 4.81821 4.83883 4.85332 4.86608 Beta virt. eigenvalues -- 4.88588 4.90204 4.91077 4.93373 4.94604 Beta virt. eigenvalues -- 4.95876 4.97165 4.98534 4.99902 5.00555 Beta virt. eigenvalues -- 5.04117 5.05665 5.07160 5.08531 5.09986 Beta virt. eigenvalues -- 5.10737 5.11552 5.13285 5.14465 5.16108 Beta virt. eigenvalues -- 5.17515 5.18342 5.20154 5.20838 5.21636 Beta virt. eigenvalues -- 5.23674 5.25128 5.26331 5.27419 5.28359 Beta virt. eigenvalues -- 5.29435 5.31162 5.32280 5.33839 5.34509 Beta virt. eigenvalues -- 5.35709 5.36622 5.38791 5.41337 5.44809 Beta virt. eigenvalues -- 5.46192 5.47089 5.48388 5.49970 5.51093 Beta virt. eigenvalues -- 5.53784 5.54776 5.59881 5.60445 5.61786 Beta virt. eigenvalues -- 5.63401 5.69009 5.71658 5.72659 5.79241 Beta virt. eigenvalues -- 5.82458 5.85482 5.88152 5.90246 5.91907 Beta virt. eigenvalues -- 5.92943 5.95197 5.97083 5.99067 5.99729 Beta virt. eigenvalues -- 6.03080 6.06176 6.07280 6.08761 6.10785 Beta virt. eigenvalues -- 6.17027 6.18893 6.25076 6.30489 6.34577 Beta virt. eigenvalues -- 6.38237 6.40146 6.44708 6.48899 6.50633 Beta virt. eigenvalues -- 6.52215 6.57076 6.58032 6.59006 6.61152 Beta virt. eigenvalues -- 6.61967 6.65933 6.69017 6.69817 6.70147 Beta virt. eigenvalues -- 6.70774 6.74495 6.78115 6.80802 6.82834 Beta virt. eigenvalues -- 6.85808 6.88052 6.89338 6.92050 6.98171 Beta virt. eigenvalues -- 7.00528 7.00833 7.02799 7.04707 7.05236 Beta virt. eigenvalues -- 7.08083 7.09988 7.11718 7.13230 7.16411 Beta virt. eigenvalues -- 7.19437 7.21219 7.28462 7.30818 7.34161 Beta virt. eigenvalues -- 7.39852 7.50463 7.51752 7.54140 7.67615 Beta virt. eigenvalues -- 7.72790 7.76001 7.80876 7.86436 7.92224 Beta virt. eigenvalues -- 8.23041 8.32405 8.38808 8.48351 15.23551 Beta virt. eigenvalues -- 15.63459 16.00245 16.04111 16.67701 17.28141 Beta virt. eigenvalues -- 17.93922 18.20944 19.01310 19.94092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.399689 0.490170 -0.015866 -0.005852 -0.104082 -0.042933 2 C 0.490170 6.895512 0.346834 0.465977 -0.596561 0.022680 3 H -0.015866 0.346834 0.403744 -0.028502 -0.000912 -0.027781 4 H -0.005852 0.465977 -0.028502 0.468648 -0.110465 0.042431 5 C -0.104082 -0.596561 -0.000912 -0.110465 7.462906 -0.453343 6 C -0.042933 0.022680 -0.027781 0.042431 -0.453343 6.834641 7 H -0.016971 -0.067306 0.009908 -0.001337 -0.093217 0.336473 8 C -0.028061 -0.063765 -0.004253 0.015213 -0.253471 -1.117310 9 H -0.000162 -0.008863 -0.008610 0.002135 0.073551 0.054810 10 C -0.002764 -0.016662 0.001062 -0.001343 -0.087429 0.059547 11 H 0.000097 0.002202 0.000364 -0.000174 -0.000920 -0.026425 12 H 0.000186 -0.001876 -0.000529 -0.000011 -0.003469 -0.001668 13 H -0.000104 0.000996 -0.000010 -0.000117 -0.001605 -0.035613 14 C 0.024029 -0.084401 -0.017461 -0.036083 -0.750980 -0.413526 15 H -0.002964 -0.028830 0.002762 0.006828 -0.111768 0.034067 16 H 0.003717 0.023912 0.000211 -0.002467 -0.066473 -0.096922 17 H 0.000550 -0.030200 0.001731 -0.018637 -0.126901 -0.026880 18 O 0.016481 0.062397 0.000480 -0.000059 -0.678677 0.147672 19 O -0.004438 -0.006176 0.003783 -0.001325 -0.070973 -0.046640 20 H 0.000403 0.007589 -0.001024 0.001162 0.005798 0.009169 21 O 0.005774 0.011174 0.004111 -0.004747 0.096298 -0.232624 22 O -0.000894 -0.004532 -0.000376 0.000525 0.030554 -0.127689 23 H -0.000244 -0.000640 0.000031 -0.000051 -0.011414 0.007160 7 8 9 10 11 12 1 H -0.016971 -0.028061 -0.000162 -0.002764 0.000097 0.000186 2 C -0.067306 -0.063765 -0.008863 -0.016662 0.002202 -0.001876 3 H 0.009908 -0.004253 -0.008610 0.001062 0.000364 -0.000529 4 H -0.001337 0.015213 0.002135 -0.001343 -0.000174 -0.000011 5 C -0.093217 -0.253471 0.073551 -0.087429 -0.000920 -0.003469 6 C 0.336473 -1.117310 0.054810 0.059547 -0.026425 -0.001668 7 H 0.993939 -0.537907 0.019116 0.083936 0.015458 -0.003224 8 C -0.537907 9.015724 0.025989 -0.260455 -0.000824 -0.016902 9 H 0.019116 0.025989 0.690717 -0.126040 -0.013311 -0.009267 10 C 0.083936 -0.260455 -0.126040 6.298398 0.398870 0.386276 11 H 0.015458 -0.000824 -0.013311 0.398870 0.386483 0.003846 12 H -0.003224 -0.016902 -0.009267 0.386276 0.003846 0.351061 13 H -0.018984 0.007950 -0.018390 0.401582 -0.010675 -0.000822 14 C 0.039055 0.011383 -0.038442 -0.001985 0.001236 0.001810 15 H 0.016431 -0.005378 -0.009655 0.006838 -0.000142 0.000682 16 H 0.002119 -0.031103 -0.008334 0.003156 0.000830 0.000394 17 H -0.002380 -0.004993 -0.001947 -0.000478 0.000218 -0.000063 18 O 0.042569 0.016120 -0.002062 0.006822 -0.000276 0.000163 19 O -0.022089 0.012662 -0.000380 -0.002250 0.001184 0.000084 20 H -0.008421 0.002829 -0.000263 -0.000251 0.000509 -0.000137 21 O -0.147985 0.014355 -0.005694 -0.034514 -0.011187 0.012109 22 O -0.009818 0.030504 -0.000825 0.001732 -0.003896 -0.001383 23 H 0.038706 -0.021500 0.000698 0.007152 -0.002088 -0.000511 13 14 15 16 17 18 1 H -0.000104 0.024029 -0.002964 0.003717 0.000550 0.016481 2 C 0.000996 -0.084401 -0.028830 0.023912 -0.030200 0.062397 3 H -0.000010 -0.017461 0.002762 0.000211 0.001731 0.000480 4 H -0.000117 -0.036083 0.006828 -0.002467 -0.018637 -0.000059 5 C -0.001605 -0.750980 -0.111768 -0.066473 -0.126901 -0.678677 6 C -0.035613 -0.413526 0.034067 -0.096922 -0.026880 0.147672 7 H -0.018984 0.039055 0.016431 0.002119 -0.002380 0.042569 8 C 0.007950 0.011383 -0.005378 -0.031103 -0.004993 0.016120 9 H -0.018390 -0.038442 -0.009655 -0.008334 -0.001947 -0.002062 10 C 0.401582 -0.001985 0.006838 0.003156 -0.000478 0.006822 11 H -0.010675 0.001236 -0.000142 0.000830 0.000218 -0.000276 12 H -0.000822 0.001810 0.000682 0.000394 -0.000063 0.000163 13 H 0.394672 0.000148 -0.000527 -0.000058 0.000103 -0.000044 14 C 0.000148 7.132244 0.331048 0.455102 0.523527 0.059982 15 H -0.000527 0.331048 0.513321 -0.025012 -0.046504 0.003321 16 H -0.000058 0.455102 -0.025012 0.418238 0.026485 0.016995 17 H 0.000103 0.523527 -0.046504 0.026485 0.446482 0.029433 18 O -0.000044 0.059982 0.003321 0.016995 0.029433 9.068510 19 O 0.000076 0.013388 0.003694 -0.003435 -0.006610 -0.206522 20 H 0.000061 0.000115 0.000177 0.000168 -0.000289 0.019797 21 O 0.005579 0.079929 -0.001386 0.025483 0.009499 -0.008406 22 O 0.000313 -0.013060 0.000291 0.000131 -0.000641 -0.014806 23 H 0.000040 0.000772 0.000327 -0.000294 -0.000485 0.003220 19 20 21 22 23 1 H -0.004438 0.000403 0.005774 -0.000894 -0.000244 2 C -0.006176 0.007589 0.011174 -0.004532 -0.000640 3 H 0.003783 -0.001024 0.004111 -0.000376 0.000031 4 H -0.001325 0.001162 -0.004747 0.000525 -0.000051 5 C -0.070973 0.005798 0.096298 0.030554 -0.011414 6 C -0.046640 0.009169 -0.232624 -0.127689 0.007160 7 H -0.022089 -0.008421 -0.147985 -0.009818 0.038706 8 C 0.012662 0.002829 0.014355 0.030504 -0.021500 9 H -0.000380 -0.000263 -0.005694 -0.000825 0.000698 10 C -0.002250 -0.000251 -0.034514 0.001732 0.007152 11 H 0.001184 0.000509 -0.011187 -0.003896 -0.002088 12 H 0.000084 -0.000137 0.012109 -0.001383 -0.000511 13 H 0.000076 0.000061 0.005579 0.000313 0.000040 14 C 0.013388 0.000115 0.079929 -0.013060 0.000772 15 H 0.003694 0.000177 -0.001386 0.000291 0.000327 16 H -0.003435 0.000168 0.025483 0.000131 -0.000294 17 H -0.006610 -0.000289 0.009499 -0.000641 -0.000485 18 O -0.206522 0.019797 -0.008406 -0.014806 0.003220 19 O 8.624411 0.160711 0.014285 -0.013326 0.002186 20 H 0.160711 0.555649 -0.005647 0.000303 -0.006736 21 O 0.014285 -0.005647 8.884328 -0.192058 0.013601 22 O -0.013326 0.000303 -0.192058 8.406522 0.173436 23 H 0.002186 -0.006736 0.013601 0.173436 0.670830 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001496 0.003910 0.000308 -0.002490 -0.003448 0.002077 2 C 0.003910 0.052125 0.012346 -0.018791 -0.016659 0.039731 3 H 0.000308 0.012346 0.004012 -0.006257 -0.003350 0.012289 4 H -0.002490 -0.018791 -0.006257 0.018505 0.002396 -0.007850 5 C -0.003448 -0.016659 -0.003350 0.002396 0.008245 -0.001118 6 C 0.002077 0.039731 0.012289 -0.007850 -0.001118 -0.050273 7 H -0.000956 0.003083 -0.001091 0.000328 -0.010470 0.033693 8 C 0.002568 -0.042779 -0.015201 0.011832 0.067850 -0.026399 9 H 0.000119 -0.000339 0.000599 0.000339 0.003638 0.028356 10 C -0.000564 0.001464 0.000344 -0.000719 -0.002817 0.029716 11 H -0.000053 -0.000487 -0.000106 0.000023 0.001714 0.008469 12 H -0.000031 -0.000486 -0.000397 0.000039 0.000556 -0.005011 13 H 0.000038 0.000696 0.000481 -0.000102 -0.001144 0.002299 14 C -0.001263 -0.026623 -0.008298 0.007429 -0.023093 -0.032285 15 H 0.000185 -0.003713 -0.001803 0.001248 0.004687 -0.002322 16 H -0.000144 -0.000937 -0.000424 0.000164 0.000520 0.000931 17 H -0.000035 0.002576 0.000630 -0.000880 -0.006478 -0.001862 18 O 0.000857 0.007000 0.001437 -0.002546 0.000888 0.019431 19 O 0.000102 -0.002813 -0.000641 0.001006 0.002163 -0.007352 20 H 0.000190 -0.000058 -0.000023 -0.000014 0.002858 -0.001478 21 O -0.000129 -0.004773 -0.000786 0.000194 0.006193 -0.055059 22 O 0.000035 0.000947 0.000248 -0.000042 0.000546 0.012382 23 H 0.000015 0.000349 0.000071 -0.000033 -0.000378 0.002067 7 8 9 10 11 12 1 H -0.000956 0.002568 0.000119 -0.000564 -0.000053 -0.000031 2 C 0.003083 -0.042779 -0.000339 0.001464 -0.000487 -0.000486 3 H -0.001091 -0.015201 0.000599 0.000344 -0.000106 -0.000397 4 H 0.000328 0.011832 0.000339 -0.000719 0.000023 0.000039 5 C -0.010470 0.067850 0.003638 -0.002817 0.001714 0.000556 6 C 0.033693 -0.026399 0.028356 0.029716 0.008469 -0.005011 7 H 0.051424 -0.037607 0.000811 -0.003243 0.000615 0.000403 8 C -0.037607 1.242808 -0.070142 -0.074144 -0.016125 -0.010630 9 H 0.000811 -0.070142 -0.085599 0.016458 0.001064 -0.000242 10 C -0.003243 -0.074144 0.016458 -0.069709 0.000284 0.020119 11 H 0.000615 -0.016125 0.001064 0.000284 -0.005270 0.000268 12 H 0.000403 -0.010630 -0.000242 0.020119 0.000268 0.041255 13 H -0.000769 0.002443 0.000186 0.006842 0.004688 -0.004660 14 C -0.000858 -0.003472 -0.002922 -0.002120 -0.000331 0.000698 15 H 0.000609 -0.003755 -0.001300 -0.000020 0.000017 0.000175 16 H 0.000012 0.002058 -0.000114 -0.000664 0.000004 0.000102 17 H -0.000035 0.002823 0.000644 -0.000307 -0.000021 -0.000043 18 O 0.000423 -0.012752 -0.000627 0.000752 -0.000197 -0.000063 19 O -0.002139 0.004015 0.000165 -0.000369 0.000004 0.000043 20 H -0.000385 -0.001456 -0.000010 0.000213 -0.000011 0.000013 21 O -0.013315 0.009714 -0.002084 0.005235 0.000853 0.000967 22 O 0.002328 -0.003803 0.000360 0.000386 -0.000017 -0.000548 23 H -0.000493 0.000528 0.000028 -0.000517 0.000027 -0.000201 13 14 15 16 17 18 1 H 0.000038 -0.001263 0.000185 -0.000144 -0.000035 0.000857 2 C 0.000696 -0.026623 -0.003713 -0.000937 0.002576 0.007000 3 H 0.000481 -0.008298 -0.001803 -0.000424 0.000630 0.001437 4 H -0.000102 0.007429 0.001248 0.000164 -0.000880 -0.002546 5 C -0.001144 -0.023093 0.004687 0.000520 -0.006478 0.000888 6 C 0.002299 -0.032285 -0.002322 0.000931 -0.001862 0.019431 7 H -0.000769 -0.000858 0.000609 0.000012 -0.000035 0.000423 8 C 0.002443 -0.003472 -0.003755 0.002058 0.002823 -0.012752 9 H 0.000186 -0.002922 -0.001300 -0.000114 0.000644 -0.000627 10 C 0.006842 -0.002120 -0.000020 -0.000664 -0.000307 0.000752 11 H 0.004688 -0.000331 0.000017 0.000004 -0.000021 -0.000197 12 H -0.004660 0.000698 0.000175 0.000102 -0.000043 -0.000063 13 H 0.006768 -0.000279 -0.000055 -0.000058 0.000008 0.000115 14 C -0.000279 0.076242 0.004086 -0.000477 -0.000124 -0.009475 15 H -0.000055 0.004086 -0.003374 0.001649 0.001767 -0.001306 16 H -0.000058 -0.000477 0.001649 -0.003185 -0.000489 -0.000528 17 H 0.000008 -0.000124 0.001767 -0.000489 0.000373 0.002145 18 O 0.000115 -0.009475 -0.001306 -0.000528 0.002145 0.001723 19 O -0.000042 0.002960 0.000042 0.000099 0.000149 -0.002375 20 H 0.000004 0.000432 -0.000015 0.000110 0.000000 -0.000682 21 O -0.000196 0.008540 0.000648 -0.000782 0.000293 -0.003599 22 O 0.000036 -0.003009 -0.000138 0.000141 -0.000004 0.000430 23 H 0.000029 -0.000400 -0.000060 -0.000052 0.000026 0.000182 19 20 21 22 23 1 H 0.000102 0.000190 -0.000129 0.000035 0.000015 2 C -0.002813 -0.000058 -0.004773 0.000947 0.000349 3 H -0.000641 -0.000023 -0.000786 0.000248 0.000071 4 H 0.001006 -0.000014 0.000194 -0.000042 -0.000033 5 C 0.002163 0.002858 0.006193 0.000546 -0.000378 6 C -0.007352 -0.001478 -0.055059 0.012382 0.002067 7 H -0.002139 -0.000385 -0.013315 0.002328 -0.000493 8 C 0.004015 -0.001456 0.009714 -0.003803 0.000528 9 H 0.000165 -0.000010 -0.002084 0.000360 0.000028 10 C -0.000369 0.000213 0.005235 0.000386 -0.000517 11 H 0.000004 -0.000011 0.000853 -0.000017 0.000027 12 H 0.000043 0.000013 0.000967 -0.000548 -0.000201 13 H -0.000042 0.000004 -0.000196 0.000036 0.000029 14 C 0.002960 0.000432 0.008540 -0.003009 -0.000400 15 H 0.000042 -0.000015 0.000648 -0.000138 -0.000060 16 H 0.000099 0.000110 -0.000782 0.000141 -0.000052 17 H 0.000149 0.000000 0.000293 -0.000004 0.000026 18 O -0.002375 -0.000682 -0.003599 0.000430 0.000182 19 O 0.002946 0.000323 0.002478 -0.000830 -0.000119 20 H 0.000323 -0.000678 0.000650 -0.000452 0.000080 21 O 0.002478 0.000650 0.094722 -0.010574 -0.002575 22 O -0.000830 -0.000452 -0.010574 0.021463 0.002371 23 H -0.000119 0.000080 -0.002575 0.002371 -0.001448 Mulliken charges and spin densities: 1 2 1 H 0.284242 -0.000207 2 C -1.419631 0.005767 3 H 0.330300 -0.005612 4 H 0.208253 0.003776 5 C 1.853554 0.033299 6 C 1.100706 0.000431 7 H 0.331929 0.022365 8 C -0.806805 1.028374 9 H 0.385230 -0.110610 10 C -1.121198 -0.073381 11 H 0.258623 -0.004592 12 H 0.283249 0.042324 13 H 0.275427 0.017330 14 C -1.317827 -0.014641 15 H 0.312380 -0.002747 16 H 0.257154 -0.002063 17 H 0.228980 0.001157 18 O -0.583111 0.001233 19 O -0.452301 -0.000187 20 H 0.258326 -0.000389 21 O -0.532278 0.036617 22 O -0.261006 0.022258 23 H 0.125803 -0.000502 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.596836 0.003724 5 C 1.853554 0.033299 6 C 1.432635 0.022796 8 C -0.421575 0.917764 10 C -0.303898 -0.018319 14 C -0.519312 -0.018295 18 O -0.583111 0.001233 19 O -0.193975 -0.000576 21 O -0.532278 0.036617 22 O -0.135202 0.021756 APT charges: 1 1 H 0.012808 2 C -0.041033 3 H 0.006075 4 H -0.002907 5 C 0.429891 6 C 0.368546 7 H -0.024327 8 C -0.015992 9 H 0.011482 10 C 0.028765 11 H -0.007871 12 H -0.000730 13 H -0.004677 14 C -0.025862 15 H 0.002441 16 H 0.021479 17 H 0.009485 18 O -0.333367 19 O -0.342980 20 H 0.293144 21 O -0.260452 22 O -0.364623 23 H 0.240707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.025058 5 C 0.429891 6 C 0.344219 8 C -0.004510 10 C 0.015487 14 C 0.007543 18 O -0.333367 19 O -0.049836 21 O -0.260452 22 O -0.123916 Electronic spatial extent (au): = 1542.3447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5358 Y= -0.3413 Z= -0.8867 Tot= 3.6613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1784 YY= -53.7113 ZZ= -63.2207 XY= -3.6174 XZ= 2.5320 YZ= -3.8173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8083 YY= 6.6589 ZZ= -2.8506 XY= -3.6174 XZ= 2.5320 YZ= -3.8173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9472 YYY= 41.2687 ZZZ= 0.9608 XYY= -4.7484 XXY= 2.0323 XXZ= 2.9084 XZZ= 2.2250 YZZ= 5.4410 YYZ= -5.5267 XYZ= 1.2328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1023.4568 YYYY= -558.7386 ZZZZ= -328.8212 XXXY= -9.1822 XXXZ= 4.5029 YYYX= -17.2563 YYYZ= -20.6192 ZZZX= -3.3576 ZZZY= -1.4019 XXYY= -251.6912 XXZZ= -230.8980 YYZZ= -164.5364 XXYZ= 1.8391 YYXZ= -5.1971 ZZXY= -1.9493 N-N= 6.178569684167D+02 E-N=-2.494137744905D+03 KE= 5.340609527408D+02 Exact polarizability: 100.395 1.955 100.408 0.553 -3.516 85.939 Approx polarizability: 98.894 3.860 107.254 -1.093 -5.509 97.738 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.31672 -0.11301 -0.10564 2 C(13) 0.00472 5.30960 1.89460 1.77109 3 H(1) 0.00119 5.33666 1.90425 1.78012 4 H(1) 0.00108 4.83033 1.72358 1.61122 5 C(13) -0.00027 -0.30515 -0.10888 -0.10179 6 C(13) -0.01746 -19.62654 -7.00324 -6.54671 7 H(1) 0.01194 53.36116 19.04059 17.79937 8 C(13) 0.03476 39.07999 13.94471 13.03568 9 H(1) -0.01314 -58.73508 -20.95814 -19.59191 10 C(13) -0.02655 -29.85101 -10.65158 -9.95722 11 H(1) 0.00764 34.13061 12.17865 11.38475 12 H(1) 0.02896 129.45249 46.19187 43.18070 13 H(1) 0.00698 31.18335 11.12699 10.40164 14 C(13) 0.00078 0.88095 0.31435 0.29385 15 H(1) 0.00014 0.62360 0.22251 0.20801 16 H(1) 0.00016 0.71685 0.25579 0.23912 17 H(1) 0.00031 1.38198 0.49312 0.46098 18 O(17) -0.00034 0.20736 0.07399 0.06917 19 O(17) 0.00042 -0.25515 -0.09105 -0.08511 20 H(1) 0.00000 0.01324 0.00472 0.00442 21 O(17) 0.11654 -70.64445 -25.20769 -23.56445 22 O(17) -0.00462 2.79778 0.99832 0.93324 23 H(1) -0.00034 -1.50195 -0.53593 -0.50100 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004286 -0.003472 -0.000814 2 Atom 0.014119 -0.006339 -0.007781 3 Atom 0.006700 0.000836 -0.007537 4 Atom 0.003556 -0.001274 -0.002282 5 Atom 0.012855 -0.007484 -0.005371 6 Atom 0.007952 0.005328 -0.013281 7 Atom -0.000052 0.002781 -0.002730 8 Atom -0.481805 -0.230460 0.712265 9 Atom -0.069976 0.052569 0.017407 10 Atom 0.004688 -0.006335 0.001647 11 Atom 0.000595 0.000179 -0.000774 12 Atom 0.009955 -0.003683 -0.006272 13 Atom 0.014353 -0.008544 -0.005808 14 Atom 0.005625 -0.004313 -0.001312 15 Atom 0.001454 -0.001780 0.000326 16 Atom 0.002000 -0.003301 0.001301 17 Atom 0.002362 -0.001719 -0.000643 18 Atom 0.000246 0.000310 -0.000555 19 Atom 0.006618 -0.002721 -0.003897 20 Atom 0.001854 0.000080 -0.001934 21 Atom -0.114788 -0.039010 0.153797 22 Atom -0.002737 0.061824 -0.059087 23 Atom -0.001053 0.006075 -0.005021 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000963 -0.004810 0.000153 2 Atom 0.000880 -0.004645 0.000229 3 Atom -0.007866 -0.003179 0.002816 4 Atom -0.002368 -0.000408 -0.000050 5 Atom 0.001982 0.002040 0.001051 6 Atom 0.007790 -0.003526 -0.003895 7 Atom 0.011912 -0.008350 -0.005784 8 Atom -0.149861 -0.297636 0.633632 9 Atom -0.013072 -0.010682 -0.032314 10 Atom -0.011327 0.001590 0.009248 11 Atom -0.007602 0.009259 -0.007709 12 Atom -0.011045 -0.002651 0.002754 13 Atom 0.003981 0.006718 0.000333 14 Atom -0.002378 0.004423 -0.000370 15 Atom -0.004865 0.005693 -0.003725 16 Atom 0.000334 0.005311 0.000671 17 Atom -0.001019 0.002249 -0.000441 18 Atom 0.000790 0.000273 0.000511 19 Atom 0.003876 -0.000035 -0.000147 20 Atom 0.002499 -0.001153 -0.000199 21 Atom -0.016873 0.006838 0.088154 22 Atom 0.065700 0.002610 0.009149 23 Atom -0.000155 0.001450 -0.001044 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -2.135 -0.762 -0.712 0.4451 0.6244 0.6418 1 H(1) Bbb -0.0033 -1.737 -0.620 -0.579 -0.2653 0.7765 -0.5715 Bcc 0.0073 3.872 1.382 1.291 0.8553 -0.0841 -0.5113 Baa -0.0088 -1.180 -0.421 -0.393 0.2020 -0.1627 0.9658 2 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 -0.0045 0.9859 0.1670 Bcc 0.0151 2.026 0.723 0.676 0.9794 0.0381 -0.1985 Baa -0.0085 -4.516 -1.611 -1.506 0.0911 -0.2172 0.9719 3 H(1) Bbb -0.0046 -2.436 -0.869 -0.812 0.5912 0.7971 0.1227 Bcc 0.0130 6.951 2.480 2.319 0.8013 -0.5634 -0.2010 Baa -0.0025 -1.320 -0.471 -0.440 0.2831 0.5905 0.7558 4 H(1) Bbb -0.0021 -1.104 -0.394 -0.368 0.2533 0.7140 -0.6527 Bcc 0.0045 2.423 0.865 0.808 0.9250 -0.3762 -0.0526 Baa -0.0080 -1.071 -0.382 -0.357 -0.0567 0.9406 -0.3348 5 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 -0.1404 0.3245 0.9354 Bcc 0.0133 1.783 0.636 0.595 0.9885 0.1001 0.1137 Baa -0.0143 -1.914 -0.683 -0.638 0.1016 0.1550 0.9827 6 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 -0.6576 0.7517 -0.0505 Bcc 0.0155 2.078 0.741 0.693 0.7465 0.6410 -0.1783 Baa -0.0118 -6.271 -2.238 -2.092 0.7772 -0.4709 0.4174 7 H(1) Bbb -0.0063 -3.379 -1.206 -1.127 -0.0681 0.5965 0.7997 Bcc 0.0181 9.650 3.443 3.219 0.6255 0.6500 -0.4315 Baa -0.5520 -74.072 -26.431 -24.708 0.9749 0.1695 0.1445 8 C(13) Bbb -0.5488 -73.644 -26.278 -24.565 -0.0847 0.8822 -0.4632 Bcc 1.1008 147.717 52.709 49.273 -0.2060 0.4394 0.8744 Baa -0.0737 -39.325 -14.032 -13.117 0.9758 0.1433 0.1652 9 H(1) Bbb 0.0017 0.900 0.321 0.300 -0.2147 0.4837 0.8485 Bcc 0.0720 38.424 13.711 12.817 -0.0417 0.8634 -0.5028 Baa -0.0175 -2.343 -0.836 -0.781 0.4368 0.7949 -0.4211 10 C(13) Bbb 0.0042 0.569 0.203 0.190 0.5462 0.1376 0.8263 Bcc 0.0132 1.774 0.633 0.592 0.7148 -0.5909 -0.3740 Baa -0.0094 -5.038 -1.798 -1.680 -0.6120 0.1401 0.7784 11 H(1) Bbb -0.0070 -3.717 -1.326 -1.240 0.5122 0.8201 0.2551 Bcc 0.0164 8.754 3.124 2.920 0.6026 -0.5548 0.5737 Baa -0.0102 -5.446 -1.943 -1.817 0.4254 0.8507 -0.3088 12 H(1) Bbb -0.0065 -3.465 -1.236 -1.156 0.2844 0.1983 0.9380 Bcc 0.0167 8.910 3.179 2.972 0.8592 -0.4869 -0.1575 Baa -0.0095 -5.091 -1.817 -1.698 -0.2548 0.8897 0.3789 13 H(1) Bbb -0.0074 -3.971 -1.417 -1.325 -0.1931 -0.4307 0.8816 Bcc 0.0170 9.062 3.234 3.023 0.9475 0.1514 0.2815 Baa -0.0050 -0.677 -0.241 -0.226 0.3220 0.9005 -0.2924 14 C(13) Bbb -0.0032 -0.424 -0.151 -0.141 -0.3255 0.3952 0.8590 Bcc 0.0082 1.101 0.393 0.367 0.8890 -0.1814 0.4204 Baa -0.0054 -2.864 -1.022 -0.955 0.6891 0.6831 -0.2420 15 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 -0.2847 0.5623 0.7764 Bcc 0.0098 5.244 1.871 1.749 0.6664 -0.4661 0.5820 Baa -0.0038 -2.036 -0.727 -0.679 -0.5743 -0.4849 0.6595 16 H(1) Bbb -0.0032 -1.709 -0.610 -0.570 -0.3761 0.8719 0.3136 Bcc 0.0070 3.746 1.337 1.250 0.7271 0.0680 0.6831 Baa -0.0020 -1.065 -0.380 -0.355 0.3901 0.8411 -0.3746 17 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 -0.3125 0.5037 0.8054 Bcc 0.0038 2.020 0.721 0.674 0.8661 -0.1971 0.4593 Baa -0.0008 0.058 0.021 0.019 0.1546 -0.4999 0.8521 18 O(17) Bbb -0.0004 0.032 0.011 0.011 0.7514 -0.5005 -0.4300 Bcc 0.0012 -0.090 -0.032 -0.030 0.6415 0.7068 0.2983 Baa -0.0042 0.302 0.108 0.101 -0.3068 0.8583 0.4113 19 O(17) Bbb -0.0038 0.278 0.099 0.093 0.1456 -0.3847 0.9115 Bcc 0.0080 -0.580 -0.207 -0.194 0.9405 0.3396 -0.0070 Baa -0.0024 -1.306 -0.466 -0.436 0.4313 -0.3611 0.8268 20 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 -0.3918 0.7505 0.5322 Bcc 0.0038 2.035 0.726 0.679 0.8127 0.5535 -0.1822 Baa -0.1216 8.801 3.141 2.936 0.9360 0.3279 -0.1282 21 O(17) Bbb -0.0664 4.804 1.714 1.602 -0.3521 0.8726 -0.3384 Bcc 0.1880 -13.605 -4.855 -4.538 0.0009 0.3619 0.9322 Baa -0.0600 4.343 1.550 1.449 0.1048 -0.1305 0.9859 22 O(17) Bbb -0.0432 3.129 1.116 1.044 0.8434 -0.5137 -0.1577 Bcc 0.1033 -7.472 -2.666 -2.492 0.5270 0.8480 0.0563 Baa -0.0056 -2.973 -1.061 -0.992 -0.3020 0.0812 0.9498 23 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 0.9524 0.0684 0.2970 Bcc 0.0062 3.300 1.177 1.101 -0.0409 0.9944 -0.0980 --------------------------------------------------------------------------------- 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 --- -10.6617 -3.9808 -0.0006 -0.0005 0.0003 6.9166 Low frequencies --- 39.7896 73.4608 98.3310 Diagonal vibrational polarizability: 24.0197096 22.9888753 31.8444823 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 -- 39.6765 73.4554 98.3290 Red. masses -- 1.7350 1.7112 2.0170 Frc consts -- 0.0016 0.0054 0.0115 IR Inten -- 0.1907 1.0179 2.0511 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.01 0.00 0.10 0.09 -0.03 0.03 0.12 -0.03 2 6 0.06 0.00 0.00 0.04 0.04 -0.05 -0.05 0.05 -0.07 3 1 0.08 -0.02 -0.03 0.01 0.06 -0.14 -0.11 0.11 -0.15 4 1 0.06 0.02 0.03 0.01 0.00 -0.03 -0.09 -0.04 -0.06 5 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.01 -0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.03 7 1 0.04 -0.02 -0.05 -0.02 -0.04 -0.02 -0.06 -0.03 0.01 8 6 0.01 -0.02 -0.07 -0.01 -0.01 0.03 -0.02 0.03 0.14 9 1 0.07 -0.15 -0.30 0.01 -0.02 0.02 -0.05 0.17 0.38 10 6 -0.04 0.07 0.17 -0.01 0.03 0.09 -0.01 -0.11 -0.03 11 1 -0.11 0.46 0.45 -0.07 -0.35 -0.20 0.05 0.13 0.15 12 1 -0.08 -0.32 0.44 0.25 0.45 -0.06 -0.31 -0.43 0.01 13 1 0.03 0.12 -0.18 -0.21 0.04 0.56 0.22 -0.18 -0.38 14 6 -0.04 -0.01 0.00 -0.02 -0.08 -0.04 0.00 -0.09 -0.04 15 1 -0.05 0.00 -0.02 0.03 -0.13 -0.11 0.10 -0.17 -0.11 16 1 -0.05 -0.01 -0.01 -0.10 -0.13 -0.01 -0.10 -0.17 0.01 17 1 -0.05 -0.02 0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.03 18 8 0.00 0.01 0.04 -0.01 0.00 0.06 0.00 -0.02 0.04 19 8 0.04 0.00 0.04 0.04 0.03 0.08 0.03 0.01 0.06 20 1 0.02 0.00 0.01 0.00 0.01 0.07 0.01 0.00 0.06 21 8 -0.02 -0.01 -0.06 0.02 0.01 -0.03 0.05 0.07 0.00 22 8 -0.03 -0.01 -0.06 -0.04 0.01 -0.11 0.02 0.04 -0.11 23 1 -0.03 -0.02 -0.08 -0.07 -0.05 -0.16 0.01 0.01 -0.14 4 5 6 A A A Frequencies -- 126.6074 169.4841 193.9451 Red. masses -- 3.7603 1.6196 2.7116 Frc consts -- 0.0355 0.0274 0.0601 IR Inten -- 1.9272 1.4640 0.1164 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.06 -0.01 -0.43 0.02 -0.07 0.25 0.02 0.03 2 6 0.01 0.05 -0.02 -0.05 0.06 -0.04 -0.11 -0.03 -0.01 3 1 -0.03 0.09 -0.11 0.14 -0.12 0.21 -0.36 0.22 -0.22 4 1 -0.04 -0.01 0.07 0.12 0.30 -0.28 -0.31 -0.36 0.18 5 6 -0.04 0.05 -0.03 -0.01 0.03 0.01 0.00 0.02 -0.02 6 6 -0.05 0.03 -0.08 -0.02 0.03 0.02 0.03 0.08 -0.02 7 1 -0.07 -0.01 -0.11 -0.01 0.05 0.03 0.03 0.13 0.01 8 6 0.00 -0.03 0.01 0.00 -0.01 -0.02 0.07 0.00 -0.06 9 1 0.12 -0.02 0.02 0.06 -0.07 -0.13 0.16 -0.03 -0.12 10 6 -0.08 -0.18 0.10 -0.02 -0.06 0.01 0.01 -0.09 0.04 11 1 -0.23 -0.29 0.00 -0.07 -0.09 -0.02 -0.11 -0.11 0.01 12 1 -0.03 -0.11 0.07 -0.02 -0.05 0.00 0.05 -0.09 0.07 13 1 -0.05 -0.26 0.29 0.00 -0.10 0.06 0.04 -0.13 0.13 14 6 -0.11 0.07 -0.02 0.02 -0.01 -0.01 -0.05 0.06 0.00 15 1 0.03 -0.04 -0.08 -0.25 0.22 0.10 0.05 -0.02 -0.04 16 1 -0.30 0.03 -0.06 0.37 0.08 0.03 -0.21 0.05 -0.05 17 1 -0.07 0.24 0.09 -0.06 -0.34 -0.16 -0.03 0.20 0.09 18 8 -0.02 0.03 0.01 -0.01 0.01 0.04 0.10 -0.10 -0.05 19 8 0.07 0.00 0.01 0.13 -0.08 0.00 0.12 -0.04 -0.02 20 1 0.07 0.01 -0.03 0.15 -0.04 -0.11 0.20 -0.01 0.02 21 8 -0.11 0.04 -0.12 -0.03 0.03 0.02 -0.01 0.01 0.05 22 8 0.26 -0.06 0.13 -0.03 0.01 -0.01 -0.16 0.10 0.06 23 1 0.43 0.17 0.12 -0.03 0.03 0.03 -0.22 0.00 0.04 7 8 9 A A A Frequencies -- 200.4492 225.2614 242.7035 Red. masses -- 2.7157 1.1401 3.2961 Frc consts -- 0.0643 0.0341 0.1144 IR Inten -- 2.1830 0.1616 1.7315 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.13 0.02 0.43 0.14 0.06 -0.20 0.02 -0.02 2 6 0.12 0.08 -0.01 0.02 0.03 -0.01 -0.10 0.01 -0.02 3 1 0.11 0.08 -0.13 -0.20 0.25 -0.32 -0.12 0.04 0.07 4 1 0.09 0.07 0.08 -0.17 -0.27 0.22 -0.09 -0.02 -0.14 5 6 -0.01 0.03 0.00 0.00 0.01 0.01 0.03 0.01 0.02 6 6 -0.03 -0.01 0.03 -0.02 -0.02 0.01 -0.02 -0.05 0.01 7 1 -0.06 0.03 0.05 -0.03 -0.04 0.01 -0.02 -0.14 -0.04 8 6 -0.05 0.01 0.03 -0.03 -0.01 0.02 -0.03 -0.03 0.07 9 1 -0.10 0.05 0.11 -0.06 -0.01 0.02 -0.16 0.13 0.36 10 6 -0.02 0.05 -0.02 -0.02 0.01 -0.01 0.04 0.12 0.00 11 1 0.05 0.07 0.00 0.01 0.01 -0.01 0.19 0.15 0.04 12 1 -0.04 0.05 -0.03 -0.03 0.02 -0.02 0.06 0.14 -0.01 13 1 -0.03 0.08 -0.07 -0.02 0.02 -0.03 -0.04 0.21 -0.10 14 6 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.17 0.02 0.01 15 1 0.25 -0.24 -0.17 -0.22 0.24 0.13 0.38 -0.15 0.01 16 1 -0.37 -0.15 0.00 0.40 0.12 0.03 0.00 -0.06 0.03 17 1 0.07 0.31 0.11 -0.04 -0.32 -0.14 0.26 0.26 -0.02 18 8 -0.08 0.11 0.03 -0.01 0.03 0.01 0.07 -0.02 -0.01 19 8 0.10 -0.18 -0.12 0.02 0.00 -0.01 0.13 0.02 0.02 20 1 0.14 -0.10 -0.37 -0.01 -0.01 -0.05 0.09 0.00 0.02 21 8 0.02 -0.04 0.08 -0.02 -0.02 0.00 -0.24 -0.02 -0.12 22 8 -0.05 -0.03 0.01 0.01 -0.04 -0.01 -0.05 -0.07 0.05 23 1 -0.11 0.04 0.30 0.03 0.00 0.02 0.07 -0.08 -0.28 10 11 12 A A A Frequencies -- 266.8423 286.0052 305.0440 Red. masses -- 3.0395 2.7821 1.2212 Frc consts -- 0.1275 0.1341 0.0670 IR Inten -- 10.3401 7.5139 78.6108 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.23 -0.06 0.18 -0.10 -0.01 0.00 -0.07 0.01 2 6 0.05 -0.10 0.00 0.17 -0.04 0.02 -0.01 -0.03 0.03 3 1 0.12 -0.17 0.15 0.25 -0.13 0.02 -0.02 -0.02 0.05 4 1 0.10 0.02 0.01 0.21 0.09 0.11 -0.02 -0.05 0.04 5 6 -0.01 -0.02 -0.11 0.03 -0.02 -0.03 0.01 -0.01 0.01 6 6 -0.03 -0.04 -0.07 0.03 0.02 -0.07 0.01 0.01 -0.03 7 1 -0.12 0.00 -0.05 0.01 -0.04 -0.09 0.03 -0.01 -0.03 8 6 -0.09 0.03 0.08 0.02 0.07 0.09 0.02 0.01 0.00 9 1 -0.21 0.25 0.48 -0.06 0.28 0.47 0.01 0.05 0.07 10 6 -0.08 0.02 0.00 0.02 0.00 0.03 0.01 0.00 0.01 11 1 -0.05 0.01 0.01 0.02 -0.01 0.02 0.00 0.00 0.01 12 1 -0.13 -0.01 -0.01 -0.04 -0.02 0.01 0.02 0.00 0.01 13 1 -0.05 0.00 -0.02 0.06 -0.03 0.03 0.01 0.00 0.03 14 6 -0.07 0.14 -0.04 -0.07 -0.08 -0.05 0.04 -0.05 -0.01 15 1 -0.15 0.22 0.07 -0.27 0.08 -0.07 0.04 -0.06 -0.02 16 1 0.00 0.27 -0.16 0.12 -0.05 -0.01 0.07 -0.08 0.04 17 1 -0.11 0.07 0.02 -0.16 -0.35 -0.08 0.05 -0.07 -0.06 18 8 0.00 -0.01 -0.04 0.03 -0.03 -0.01 0.00 0.00 0.01 19 8 0.16 0.14 0.06 -0.04 -0.07 -0.05 -0.01 0.00 0.01 20 1 0.09 0.09 0.07 0.05 -0.02 0.00 -0.03 -0.01 -0.01 21 8 0.10 -0.11 0.04 -0.07 0.03 -0.09 -0.04 0.02 -0.06 22 8 -0.04 -0.06 -0.01 -0.07 0.13 0.15 -0.01 0.03 -0.04 23 1 -0.13 -0.01 0.31 -0.03 -0.05 -0.30 -0.08 0.40 0.87 13 14 15 A A A Frequencies -- 320.4317 365.5244 386.8717 Red. masses -- 2.6751 3.1301 2.8706 Frc consts -- 0.1618 0.2464 0.2531 IR Inten -- 9.0116 6.4293 1.6219 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.25 -0.04 0.12 0.31 0.00 0.11 -0.16 0.05 2 6 -0.04 0.11 -0.10 0.14 0.10 -0.09 0.05 -0.03 0.10 3 1 -0.03 0.09 -0.15 0.29 -0.05 -0.28 0.09 -0.07 0.15 4 1 -0.01 0.11 -0.25 0.24 0.27 -0.14 0.05 0.04 0.24 5 6 0.01 0.01 0.01 0.02 -0.05 0.03 0.01 0.06 0.00 6 6 0.04 -0.03 0.01 -0.04 0.00 0.04 -0.06 0.02 0.12 7 1 -0.04 -0.06 0.00 -0.01 -0.01 0.04 -0.14 0.02 0.11 8 6 0.10 -0.07 0.09 -0.11 0.05 0.02 -0.04 -0.02 0.11 9 1 0.04 -0.01 0.21 -0.07 -0.09 -0.22 0.07 -0.34 -0.46 10 6 0.19 0.03 0.03 -0.14 0.00 -0.03 0.02 0.01 -0.02 11 1 0.33 0.07 0.07 -0.16 -0.04 -0.07 0.16 -0.01 -0.02 12 1 0.19 0.06 0.01 -0.20 0.01 -0.08 -0.06 0.07 -0.11 13 1 0.11 0.12 -0.06 -0.08 -0.05 -0.01 0.02 0.04 -0.10 14 6 -0.19 0.08 0.04 0.05 0.09 0.09 -0.10 -0.10 -0.07 15 1 -0.33 0.20 0.04 0.10 0.06 0.21 -0.17 -0.08 -0.31 16 1 -0.18 0.19 -0.07 -0.01 0.18 -0.03 -0.15 -0.23 0.05 17 1 -0.27 -0.06 0.21 0.08 0.20 0.15 -0.15 -0.22 -0.01 18 8 0.04 -0.03 0.00 0.15 -0.18 -0.04 0.11 -0.01 -0.10 19 8 -0.06 -0.03 -0.02 -0.06 -0.04 0.03 0.07 0.11 -0.07 20 1 -0.08 -0.05 0.00 -0.01 -0.06 0.19 -0.02 0.04 -0.01 21 8 -0.03 -0.04 -0.01 -0.04 0.03 0.01 -0.10 0.06 0.07 22 8 -0.01 -0.07 -0.04 -0.01 0.00 -0.03 0.01 -0.06 -0.06 23 1 -0.02 0.07 0.26 -0.01 0.12 0.20 0.06 0.05 0.02 16 17 18 A A A Frequencies -- 426.1939 485.5836 524.3893 Red. masses -- 2.2910 2.8710 1.2484 Frc consts -- 0.2452 0.3988 0.2023 IR Inten -- 16.9538 11.2761 82.4081 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.09 0.07 -0.21 0.10 0.01 0.00 -0.09 -0.05 2 6 -0.03 0.09 0.07 -0.07 0.02 -0.02 0.01 -0.03 -0.02 3 1 -0.06 0.12 0.12 -0.19 0.14 0.06 -0.02 0.00 0.05 4 1 -0.03 0.04 0.00 -0.10 -0.16 -0.26 -0.01 -0.06 -0.01 5 6 0.05 0.06 0.07 0.12 -0.03 0.07 0.04 0.01 -0.03 6 6 0.04 0.03 -0.01 0.09 -0.09 -0.04 0.01 0.04 0.00 7 1 0.12 0.09 0.03 0.13 -0.22 -0.10 -0.04 0.06 0.01 8 6 0.00 0.03 -0.15 -0.08 0.09 0.12 0.02 0.06 0.00 9 1 -0.19 0.42 0.56 0.01 -0.24 -0.46 0.04 0.03 -0.04 10 6 -0.08 -0.01 0.01 -0.10 0.00 -0.02 0.00 0.00 0.00 11 1 -0.31 0.01 0.00 -0.07 -0.08 -0.08 -0.05 -0.02 -0.02 12 1 0.01 -0.09 0.13 -0.27 0.02 -0.15 -0.04 -0.01 -0.01 13 1 -0.07 -0.06 0.13 0.03 -0.10 -0.03 0.05 -0.05 0.03 14 6 -0.04 -0.07 0.03 -0.03 -0.05 0.09 0.01 0.03 -0.04 15 1 -0.09 -0.05 -0.15 -0.11 -0.01 -0.06 0.01 0.03 -0.03 16 1 -0.05 -0.17 0.13 -0.14 -0.06 0.06 0.00 0.05 -0.07 17 1 -0.08 -0.18 0.05 -0.09 -0.12 0.27 0.00 0.04 -0.02 18 8 0.13 0.02 -0.01 0.06 0.10 0.02 0.03 0.01 0.04 19 8 -0.03 0.02 -0.05 0.02 0.03 -0.06 0.01 -0.03 0.04 20 1 -0.02 0.01 0.01 -0.08 -0.01 -0.12 -0.81 -0.43 -0.30 21 8 -0.01 -0.05 0.03 0.08 -0.09 -0.13 -0.03 0.00 0.02 22 8 0.00 -0.10 -0.05 -0.03 0.04 0.07 -0.01 -0.03 0.00 23 1 0.01 -0.08 -0.03 -0.08 -0.04 0.04 0.01 -0.02 -0.04 19 20 21 A A A Frequencies -- 532.2578 580.9807 595.1334 Red. masses -- 3.0766 3.9435 3.0195 Frc consts -- 0.5135 0.7843 0.6301 IR Inten -- 39.3849 8.2075 17.6747 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.14 -0.03 0.04 0.06 -0.05 -0.07 -0.28 -0.19 2 6 -0.01 0.02 0.04 0.04 -0.12 -0.12 0.03 -0.14 -0.13 3 1 -0.04 0.05 0.15 0.09 -0.18 -0.29 -0.14 0.03 0.09 4 1 -0.04 -0.02 0.12 0.07 -0.08 -0.19 -0.05 -0.37 -0.23 5 6 0.01 0.09 -0.05 -0.01 -0.16 0.03 0.19 -0.02 -0.05 6 6 0.03 0.10 -0.07 0.09 0.06 0.07 0.01 -0.04 0.11 7 1 0.02 0.15 -0.05 0.30 0.16 0.13 -0.02 0.01 0.13 8 6 0.04 0.19 0.11 0.10 0.23 -0.02 -0.04 -0.07 -0.04 9 1 0.21 -0.04 -0.32 0.13 0.23 -0.02 -0.16 -0.01 0.09 10 6 0.02 0.01 0.01 0.04 0.00 0.02 -0.06 0.00 -0.02 11 1 -0.01 -0.08 -0.06 -0.20 -0.06 -0.05 -0.07 0.03 0.00 12 1 -0.19 0.00 -0.11 -0.08 -0.08 0.01 0.02 0.00 0.03 13 1 0.20 -0.14 0.03 0.25 -0.21 0.15 -0.12 0.04 -0.01 14 6 0.03 0.05 -0.12 -0.01 -0.07 0.16 0.00 0.05 -0.07 15 1 0.07 0.03 -0.10 -0.05 -0.03 0.25 -0.12 0.13 -0.13 16 1 0.07 0.02 -0.06 -0.06 0.05 0.03 -0.14 0.16 -0.23 17 1 0.06 0.08 -0.21 -0.03 -0.05 0.29 -0.09 -0.01 0.24 18 8 0.02 0.00 0.08 -0.14 0.03 -0.06 0.06 0.11 0.10 19 8 -0.11 -0.09 0.05 0.06 0.09 -0.06 -0.07 -0.06 0.01 20 1 0.52 0.22 0.27 0.13 0.13 -0.05 0.38 0.19 0.13 21 8 -0.03 -0.09 -0.01 -0.13 0.02 0.04 -0.08 0.09 0.07 22 8 -0.03 -0.16 -0.04 -0.01 -0.10 -0.04 0.03 0.03 -0.03 23 1 -0.01 -0.12 -0.01 0.05 -0.01 -0.03 0.06 0.09 0.00 22 23 24 A A A Frequencies -- 794.8836 901.3020 936.3821 Red. masses -- 3.2957 2.7246 3.5867 Frc consts -- 1.2269 1.3040 1.8529 IR Inten -- 2.1031 5.1515 40.0718 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.17 0.15 -0.15 -0.05 -0.03 0.18 -0.27 -0.20 2 6 -0.03 0.10 0.12 0.07 0.08 0.04 -0.02 -0.06 -0.12 3 1 -0.01 0.09 0.08 -0.19 0.36 0.34 0.13 -0.21 -0.12 4 1 -0.01 0.14 0.12 -0.05 -0.24 -0.16 0.01 0.10 0.17 5 6 0.03 -0.05 0.02 0.17 0.06 -0.06 0.00 0.15 0.01 6 6 0.16 -0.15 0.20 -0.04 0.02 -0.12 0.04 0.17 0.22 7 1 0.35 -0.25 0.17 -0.15 0.13 -0.07 0.02 -0.09 0.09 8 6 0.03 0.05 -0.03 0.00 0.00 0.01 0.01 -0.05 0.00 9 1 -0.22 0.04 -0.02 0.08 0.00 -0.01 0.00 -0.01 0.08 10 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 -0.06 -0.01 -0.03 11 1 -0.28 -0.02 -0.07 0.10 0.00 0.02 0.00 0.05 0.03 12 1 -0.06 -0.09 0.04 0.00 0.04 -0.03 0.06 0.03 0.02 13 1 0.15 -0.15 0.14 -0.05 0.04 -0.05 -0.20 0.12 -0.07 14 6 0.01 0.08 -0.21 0.08 -0.02 0.09 0.04 0.07 0.07 15 1 -0.09 0.15 -0.32 -0.12 0.10 -0.27 -0.06 0.08 -0.41 16 1 -0.12 0.14 -0.32 -0.15 -0.08 0.07 -0.08 -0.25 0.35 17 1 -0.05 0.03 -0.01 -0.07 -0.24 0.45 -0.06 -0.20 0.11 18 8 -0.12 -0.07 -0.06 -0.16 -0.10 -0.11 -0.06 -0.02 -0.06 19 8 0.02 -0.01 0.04 0.01 -0.02 0.06 0.00 -0.03 0.06 20 1 0.00 -0.01 0.02 -0.01 -0.04 0.07 -0.01 -0.02 -0.02 21 8 -0.03 -0.01 -0.04 -0.02 0.02 0.05 0.11 0.01 -0.18 22 8 0.01 0.04 0.00 0.00 0.00 -0.01 -0.06 -0.10 0.06 23 1 -0.01 0.03 0.04 0.03 0.03 -0.02 -0.05 -0.08 0.06 25 26 27 A A A Frequencies -- 950.3968 957.1637 972.0002 Red. masses -- 1.5469 1.6778 2.4615 Frc consts -- 0.8232 0.9057 1.3702 IR Inten -- 5.3669 8.2578 4.1445 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.29 -0.17 -0.10 0.33 0.23 -0.15 0.27 0.19 2 6 -0.01 0.11 0.00 0.00 -0.03 0.07 0.04 -0.02 0.07 3 1 -0.03 0.14 0.33 -0.01 -0.02 -0.17 -0.08 0.09 -0.05 4 1 -0.09 0.07 0.31 0.06 -0.03 -0.21 0.04 -0.15 -0.28 5 6 0.00 -0.05 -0.07 0.02 -0.08 0.04 0.02 -0.07 0.02 6 6 0.01 0.06 0.06 0.06 0.09 -0.03 -0.12 0.00 0.00 7 1 0.02 0.01 0.03 0.24 0.15 0.01 -0.22 -0.10 -0.06 8 6 0.01 -0.01 0.00 0.02 -0.05 0.01 -0.05 0.07 0.02 9 1 0.06 0.00 0.03 0.29 0.02 0.11 -0.14 0.00 -0.10 10 6 -0.02 -0.01 -0.01 -0.11 -0.04 0.03 0.10 -0.04 -0.07 11 1 0.05 0.02 0.03 0.40 -0.03 0.08 -0.30 0.18 0.05 12 1 0.03 0.03 0.00 -0.11 0.21 -0.17 0.46 -0.19 0.30 13 1 -0.11 0.07 -0.05 -0.32 0.23 -0.29 -0.05 0.00 0.22 14 6 0.01 -0.11 0.00 0.00 0.01 -0.08 0.02 0.00 -0.05 15 1 -0.04 -0.01 0.47 -0.01 0.02 -0.06 -0.02 0.03 -0.05 16 1 -0.02 0.29 -0.41 -0.01 0.06 -0.13 -0.03 0.06 -0.13 17 1 0.03 0.12 0.28 -0.01 0.01 -0.04 0.00 0.00 0.04 18 8 0.00 -0.01 0.03 -0.02 0.00 0.01 0.01 0.00 0.03 19 8 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 20 1 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 21 8 0.03 0.02 -0.05 0.01 0.05 0.00 0.09 0.14 -0.06 22 8 -0.02 -0.03 0.02 -0.02 -0.05 0.01 -0.08 -0.12 0.06 23 1 -0.01 -0.02 0.01 0.02 0.01 0.00 0.04 0.02 0.03 28 29 30 A A A Frequencies -- 998.8724 1015.0694 1026.9737 Red. masses -- 1.9172 3.5877 3.1106 Frc consts -- 1.1270 2.1780 1.9329 IR Inten -- 1.2992 20.1448 2.4881 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 -0.03 -0.13 0.23 0.17 -0.11 -0.19 -0.14 2 6 0.00 0.01 -0.01 0.05 -0.04 0.06 0.09 0.02 -0.04 3 1 -0.01 0.01 0.03 -0.06 0.07 -0.06 -0.15 0.26 0.27 4 1 -0.01 -0.01 0.02 0.05 -0.17 -0.28 -0.04 -0.27 -0.15 5 6 -0.01 0.01 0.00 0.02 -0.04 0.01 0.01 0.07 0.00 6 6 -0.03 -0.07 -0.02 -0.18 0.18 0.15 0.09 -0.04 0.02 7 1 -0.04 -0.09 -0.03 -0.37 0.07 0.08 0.07 -0.04 0.02 8 6 0.00 -0.05 -0.09 -0.03 0.00 -0.10 0.03 -0.03 0.03 9 1 -0.12 0.02 0.04 -0.04 0.08 0.03 -0.02 -0.05 0.00 10 6 0.02 0.08 0.12 0.08 0.02 0.08 -0.04 0.02 -0.03 11 1 0.18 -0.28 -0.14 0.17 -0.16 -0.05 -0.11 0.03 -0.02 12 1 -0.59 0.08 -0.31 -0.25 0.03 -0.14 -0.01 -0.01 0.01 13 1 0.50 -0.26 -0.05 0.33 -0.16 0.00 -0.06 0.02 0.00 14 6 0.00 0.00 0.01 0.06 0.01 -0.04 -0.08 0.06 0.03 15 1 0.00 0.00 0.00 -0.07 0.09 -0.15 0.15 -0.12 0.00 16 1 0.00 0.00 0.01 -0.09 0.06 -0.14 0.18 -0.15 0.34 17 1 0.00 0.00 0.00 -0.03 -0.07 0.21 0.05 0.11 -0.50 18 8 0.01 0.01 0.00 -0.01 -0.06 0.10 -0.07 -0.17 0.18 19 8 0.00 0.00 0.00 0.01 0.05 -0.09 0.02 0.09 -0.18 20 1 0.00 0.00 0.01 -0.02 0.00 0.02 -0.08 -0.03 0.09 21 8 0.05 0.13 -0.01 0.00 -0.18 -0.09 0.00 0.04 0.00 22 8 -0.06 -0.09 0.04 0.05 0.09 -0.02 -0.01 -0.02 0.01 23 1 0.05 0.05 0.02 -0.11 -0.12 0.00 0.02 0.03 0.01 31 32 33 A A A Frequencies -- 1036.0288 1109.3717 1175.8669 Red. masses -- 1.9006 2.0765 1.9461 Frc consts -- 1.2020 1.5057 1.5854 IR Inten -- 4.0490 3.3199 3.0954 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.03 -0.02 -0.02 -0.24 -0.18 -0.02 -0.03 -0.02 2 6 -0.11 0.00 -0.02 0.04 0.03 -0.06 0.01 0.01 0.00 3 1 0.18 -0.29 -0.19 -0.05 0.12 0.21 -0.01 0.02 0.03 4 1 0.00 0.35 0.32 -0.06 -0.13 0.04 -0.02 -0.03 0.01 5 6 0.01 0.01 0.01 -0.06 -0.03 0.06 -0.03 -0.01 0.00 6 6 0.00 -0.04 -0.09 -0.06 -0.07 0.03 -0.12 -0.13 0.05 7 1 0.10 -0.01 -0.07 0.42 -0.05 0.06 -0.38 -0.33 -0.05 8 6 -0.01 0.01 0.01 -0.12 0.15 -0.08 0.18 0.08 -0.02 9 1 -0.01 0.00 -0.01 0.01 0.18 -0.06 0.73 0.20 0.11 10 6 0.01 -0.01 0.00 0.07 -0.13 0.08 -0.09 0.02 -0.03 11 1 0.02 0.01 0.02 0.55 -0.03 0.20 -0.04 0.05 -0.01 12 1 0.05 0.00 0.02 0.21 0.14 -0.03 -0.03 0.09 -0.05 13 1 -0.02 0.01 0.01 -0.13 0.10 -0.14 -0.14 0.09 -0.12 14 6 0.12 0.02 -0.01 0.00 0.05 -0.01 0.01 0.02 0.00 15 1 -0.15 0.18 -0.37 0.00 0.03 -0.16 0.00 0.02 -0.06 16 1 -0.21 0.00 -0.10 -0.02 -0.06 0.08 -0.04 -0.03 0.02 17 1 -0.06 -0.22 0.43 -0.01 -0.03 -0.08 -0.03 -0.08 0.04 18 8 -0.01 -0.05 0.13 0.03 0.00 -0.01 0.02 0.01 0.01 19 8 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 0.03 0.01 0.02 21 8 0.00 0.03 0.04 0.01 0.00 -0.01 0.01 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 34 35 36 A A A Frequencies -- 1198.8339 1234.4317 1293.6305 Red. masses -- 2.1793 2.7723 3.0308 Frc consts -- 1.8454 2.4890 2.9884 IR Inten -- 18.6407 20.0198 10.3896 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.23 0.16 0.01 -0.03 0.00 0.28 -0.18 -0.15 2 6 -0.09 -0.02 0.05 0.02 -0.09 -0.01 -0.08 0.05 -0.06 3 1 0.08 -0.17 -0.19 0.04 -0.12 -0.28 0.21 -0.23 0.13 4 1 0.07 0.29 0.08 0.06 -0.13 -0.30 -0.10 0.11 0.24 5 6 0.18 0.05 -0.14 0.01 0.31 0.16 0.26 -0.11 0.21 6 6 0.04 -0.06 0.05 -0.02 -0.04 -0.01 -0.14 0.05 -0.04 7 1 -0.51 -0.02 0.03 0.19 -0.25 -0.09 0.15 0.03 -0.03 8 6 -0.04 0.10 -0.07 -0.01 0.03 -0.01 -0.04 -0.04 0.01 9 1 -0.17 0.10 -0.07 0.06 0.04 0.00 0.37 0.03 0.07 10 6 0.01 -0.08 0.04 0.00 -0.01 0.00 0.03 0.04 -0.02 11 1 0.28 -0.01 0.12 0.05 0.00 0.02 -0.09 -0.01 -0.07 12 1 0.11 0.12 -0.04 0.03 0.02 0.00 -0.04 -0.10 0.05 13 1 -0.09 0.06 -0.12 -0.01 0.00 -0.01 0.09 -0.05 0.10 14 6 -0.07 -0.02 0.04 -0.01 -0.12 -0.07 -0.09 0.03 -0.04 15 1 0.11 -0.15 0.22 -0.12 0.04 0.38 0.16 -0.16 -0.06 16 1 0.18 -0.01 0.12 0.05 0.25 -0.42 0.22 0.11 -0.01 17 1 0.03 0.12 -0.17 0.07 0.28 0.18 0.02 0.13 -0.36 18 8 -0.03 -0.01 0.02 -0.04 -0.05 -0.02 -0.05 -0.01 -0.04 19 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 20 1 0.02 0.00 0.06 -0.03 -0.03 0.06 0.01 -0.02 0.08 21 8 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.00 37 38 39 A A A Frequencies -- 1310.0064 1357.7274 1387.8495 Red. masses -- 1.4615 1.2387 1.1273 Frc consts -- 1.4777 1.3453 1.2793 IR Inten -- 0.7359 3.4221 41.1414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.09 0.08 -0.02 -0.06 -0.04 0.01 -0.01 0.00 2 6 -0.01 -0.02 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 3 1 -0.04 0.01 -0.10 0.05 -0.04 0.01 0.01 -0.01 0.00 4 1 0.05 0.07 -0.05 -0.04 -0.07 0.03 0.00 0.00 -0.01 5 6 0.02 0.06 -0.12 -0.02 0.01 0.09 0.01 0.00 0.00 6 6 -0.07 -0.07 0.03 0.02 -0.08 -0.01 -0.01 -0.02 -0.01 7 1 0.56 0.44 0.29 -0.37 0.77 0.35 0.00 0.12 0.05 8 6 -0.06 -0.02 0.02 0.04 0.01 0.01 0.02 0.00 0.00 9 1 0.45 0.05 0.08 -0.11 -0.01 -0.01 -0.06 -0.01 -0.01 10 6 0.01 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.05 0.01 0.00 0.01 -0.03 0.00 0.00 12 1 0.01 -0.11 0.09 0.01 0.04 -0.02 -0.04 0.00 -0.03 13 1 0.10 -0.07 0.12 -0.02 0.01 -0.04 -0.04 0.04 -0.01 14 6 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 15 1 0.07 -0.05 0.14 -0.08 0.05 -0.12 -0.01 0.00 -0.04 16 1 0.04 -0.07 0.11 -0.05 0.09 -0.13 0.00 0.04 -0.04 17 1 -0.04 -0.06 0.09 0.05 0.06 -0.08 0.02 0.01 -0.04 18 8 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 1 -0.03 -0.02 0.00 -0.01 -0.02 0.04 0.03 0.07 -0.18 21 8 0.01 0.00 -0.04 0.01 -0.01 -0.05 -0.02 0.05 -0.02 22 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.06 0.00 0.00 23 1 0.01 0.01 0.00 0.09 0.12 -0.05 -0.55 -0.74 0.25 40 41 42 A A A Frequencies -- 1405.2564 1406.8541 1425.0415 Red. masses -- 1.2203 1.3313 1.2564 Frc consts -- 1.4197 1.5525 1.5032 IR Inten -- 6.3757 21.7057 26.1030 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.05 -0.02 -0.06 0.44 0.14 -0.04 0.27 0.10 2 6 0.00 0.01 0.01 0.02 -0.09 -0.10 0.01 -0.07 -0.04 3 1 0.02 -0.01 -0.03 -0.23 0.19 0.41 -0.22 0.19 0.20 4 1 -0.01 -0.03 -0.03 0.07 0.24 0.38 0.11 0.24 0.20 5 6 -0.01 0.00 0.00 0.00 0.01 0.06 0.00 0.02 -0.02 6 6 0.05 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 7 1 -0.16 -0.05 -0.04 -0.11 0.07 0.01 0.09 -0.08 -0.03 8 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 1 0.17 0.01 0.02 0.01 -0.01 -0.01 0.13 0.02 0.02 10 6 -0.10 0.05 -0.03 -0.02 0.01 0.00 0.02 0.00 0.00 11 1 0.45 -0.18 -0.12 0.07 -0.03 -0.02 -0.05 0.02 0.01 12 1 0.44 -0.10 0.41 0.07 -0.01 0.06 -0.09 -0.04 -0.04 13 1 0.39 -0.32 -0.01 0.06 -0.05 -0.01 -0.06 0.04 0.06 14 6 0.01 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 0.11 15 1 -0.04 0.02 -0.10 0.05 0.02 0.29 -0.14 0.02 -0.42 16 1 -0.05 0.07 -0.08 0.05 -0.22 0.19 -0.07 0.33 -0.32 17 1 0.03 0.01 -0.09 -0.08 -0.01 0.27 0.15 0.11 -0.39 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 0.02 -0.05 21 8 -0.01 0.01 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 1 -0.04 -0.06 0.02 -0.04 -0.05 0.02 0.03 0.05 -0.02 43 44 45 A A A Frequencies -- 1433.3732 1455.6737 1479.5983 Red. masses -- 1.7910 1.1095 1.0726 Frc consts -- 2.1680 1.3852 1.3835 IR Inten -- 6.0566 70.3474 6.7901 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.06 0.03 0.04 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.03 0.05 0.02 -0.01 0.03 -0.01 0.01 -0.01 4 1 0.04 0.09 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 5 6 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.15 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.45 0.02 0.03 -0.02 0.01 0.01 0.01 0.00 0.00 8 6 0.18 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.00 9 1 -0.65 -0.11 -0.09 0.00 0.00 0.00 -0.03 -0.01 0.01 10 6 -0.10 0.00 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.06 11 1 0.08 -0.06 -0.02 -0.01 0.02 0.01 0.27 0.53 0.39 12 1 0.27 0.19 0.08 0.01 0.03 -0.02 -0.09 0.19 -0.22 13 1 0.15 -0.11 -0.27 0.01 -0.01 -0.01 0.12 -0.30 0.54 14 6 -0.02 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.03 -0.07 0.07 -0.05 0.00 0.01 -0.01 -0.01 16 1 0.10 0.05 0.00 0.07 0.02 0.00 0.01 0.01 0.00 17 1 0.03 0.08 -0.03 -0.03 -0.03 0.06 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.03 0.04 0.00 0.00 0.00 20 1 -0.02 -0.02 0.02 0.16 0.38 -0.87 0.00 -0.01 0.01 21 8 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.04 -0.02 0.12 0.14 -0.07 -0.01 -0.02 0.00 46 47 48 A A A Frequencies -- 1481.9711 1489.5217 1494.7232 Red. masses -- 1.0538 1.0696 1.0516 Frc consts -- 1.3636 1.3981 1.3842 IR Inten -- 0.4566 5.4233 1.1129 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.29 0.12 0.05 0.05 0.02 0.44 -0.17 -0.04 2 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.02 3 1 0.29 -0.28 0.38 0.04 -0.04 0.07 -0.22 0.19 0.09 4 1 -0.16 -0.32 -0.09 -0.02 -0.04 -0.02 0.23 0.32 -0.38 5 6 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 -0.01 0.03 6 6 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.06 -0.03 0.00 0.00 0.01 0.00 -0.03 0.03 0.01 8 6 0.01 0.00 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 9 1 0.00 0.00 0.01 0.17 0.01 0.05 -0.03 -0.01 -0.01 10 6 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 0.00 0.00 11 1 0.05 0.00 0.00 -0.43 0.19 0.12 0.04 -0.01 -0.01 12 1 -0.04 -0.06 0.01 0.30 0.51 -0.19 -0.03 -0.04 0.02 13 1 -0.04 0.01 0.07 0.35 -0.16 -0.37 -0.03 0.01 0.04 14 6 0.03 -0.02 0.01 0.01 0.00 0.01 0.03 0.02 -0.01 15 1 -0.31 0.26 0.13 0.02 0.00 0.05 0.03 0.04 0.27 16 1 -0.25 -0.19 0.09 -0.12 0.01 -0.05 -0.41 -0.08 -0.06 17 1 0.13 0.20 -0.18 -0.01 -0.09 -0.08 -0.03 -0.26 -0.24 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 -0.04 0.00 -0.01 0.03 0.00 0.01 -0.01 21 8 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 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1501.0571 1518.1222 3003.7107 Red. masses -- 1.0583 1.0663 1.0480 Frc consts -- 1.4049 1.4480 5.5711 IR Inten -- 9.1352 4.9912 16.7951 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.23 0.09 0.47 -0.03 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.00 0.00 0.00 3 1 0.18 -0.18 0.28 -0.06 0.04 0.26 0.00 0.00 0.00 4 1 -0.10 -0.22 -0.07 0.11 0.10 -0.38 0.00 0.00 0.00 5 6 -0.03 0.04 -0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.06 0.02 0.01 0.00 -0.01 0.03 8 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 9 1 -0.06 -0.01 -0.02 0.08 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 11 1 0.07 -0.02 -0.01 -0.04 0.02 0.01 0.04 0.20 -0.29 12 1 -0.03 -0.06 0.02 0.01 0.03 -0.02 -0.40 0.47 0.64 13 1 -0.05 0.02 0.05 0.03 -0.01 -0.01 -0.16 -0.22 -0.07 14 6 -0.01 0.03 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 15 1 0.43 -0.34 -0.04 -0.05 -0.02 -0.30 0.00 0.00 0.00 16 1 0.03 0.27 -0.23 0.47 0.06 0.10 0.00 0.00 0.00 17 1 -0.18 -0.46 0.05 0.02 0.30 0.32 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.04 0.08 -0.01 -0.02 0.06 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3033.0887 3060.4151 3069.0630 Red. masses -- 1.0820 1.0351 1.0770 Frc consts -- 5.8647 5.7122 5.9772 IR Inten -- 12.4801 12.7036 8.9284 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.02 0.01 0.22 -0.47 0.00 -0.02 0.04 2 6 0.00 0.00 0.00 -0.01 0.04 0.03 0.00 0.00 0.00 3 1 -0.01 -0.01 0.00 -0.43 -0.42 0.02 0.03 0.03 0.00 4 1 0.01 -0.01 0.00 0.52 -0.25 0.12 -0.04 0.02 -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 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.41 0.91 0.00 0.01 -0.02 0.00 -0.01 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 -0.44 0.58 12 1 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.18 0.21 0.27 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.24 0.30 0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 15 1 -0.01 -0.01 0.00 0.06 0.07 -0.01 0.14 0.17 -0.02 16 1 0.00 0.01 0.01 0.02 -0.06 -0.05 0.06 -0.15 -0.14 17 1 0.01 0.00 0.00 -0.09 0.03 -0.02 -0.22 0.07 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.3444 3119.1648 3137.4598 Red. masses -- 1.0425 1.1003 1.1024 Frc consts -- 5.7865 6.3074 6.3934 IR Inten -- 22.1101 17.6208 10.4804 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 -0.07 0.00 0.00 0.00 -0.01 0.05 -0.13 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 0.00 3 1 -0.05 -0.05 0.00 0.00 0.00 0.00 0.51 0.51 -0.02 4 1 0.07 -0.03 0.02 0.00 0.00 0.00 0.54 -0.27 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.01 0.00 -0.07 0.04 0.00 -0.01 0.00 10 6 0.00 0.00 -0.03 -0.04 -0.08 0.01 0.00 0.00 0.00 11 1 -0.03 -0.18 0.24 0.04 0.28 -0.40 0.00 0.00 0.00 12 1 -0.08 0.09 0.11 -0.04 0.02 0.06 0.00 0.00 0.00 13 1 0.10 0.13 0.03 0.51 0.66 0.20 0.00 0.00 0.00 14 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 15 1 -0.32 -0.40 0.04 0.00 0.00 0.00 -0.10 -0.13 0.01 16 1 -0.13 0.36 0.33 0.00 0.00 0.00 0.00 0.02 0.02 17 1 0.52 -0.17 0.10 0.01 0.00 0.00 -0.17 0.06 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3146.0780 3146.2685 3156.1389 Red. masses -- 1.1021 1.1022 1.1033 Frc consts -- 6.4269 6.4284 6.4752 IR Inten -- 14.2075 22.3983 9.6285 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.24 0.54 -0.02 -0.24 0.54 0.00 0.01 -0.01 2 6 0.00 0.04 -0.05 -0.03 0.04 -0.05 0.00 0.00 0.00 3 1 -0.22 -0.21 0.00 -0.05 -0.03 -0.01 0.01 0.01 0.00 4 1 0.19 -0.08 0.03 0.41 -0.20 0.08 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 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 0.04 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.07 0.01 0.00 -0.06 -0.01 0.00 0.01 -0.09 -0.04 15 1 -0.27 -0.35 0.04 0.25 0.33 -0.04 0.33 0.40 -0.05 16 1 -0.02 0.10 0.10 0.02 -0.08 -0.07 -0.21 0.56 0.54 17 1 -0.49 0.17 -0.10 0.45 -0.16 0.09 -0.24 0.06 -0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3211.9666 3744.2299 3833.1357 Red. masses -- 1.0880 1.0674 1.0684 Frc consts -- 6.6131 8.8167 9.2486 IR Inten -- 11.5974 94.7273 40.2322 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 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 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.86 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.50 0.83 0.22 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.78 0.55 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1146.027091618.189042096.44767 X 0.99933 -0.02891 0.02234 Y 0.02946 0.99927 -0.02452 Z -0.02161 0.02516 0.99945 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07558 0.05353 0.04131 Rotational constants (GHZ): 1.57478 1.11528 0.86086 Zero-point vibrational energy 501972.3 (Joules/Mol) 119.97426 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.09 105.69 141.47 182.16 243.85 (Kelvin) 279.04 288.40 324.10 349.20 383.93 411.50 438.89 461.03 525.91 556.62 613.20 698.65 754.48 765.80 835.90 856.26 1143.66 1296.77 1347.24 1367.41 1377.14 1398.49 1437.15 1460.46 1477.58 1490.61 1596.14 1691.81 1724.85 1776.07 1861.24 1884.80 1953.46 1996.80 2021.85 2024.15 2050.31 2062.30 2094.39 2128.81 2132.22 2143.09 2150.57 2159.68 2184.24 4321.66 4363.93 4403.25 4415.69 4416.10 4487.78 4514.10 4526.50 4526.77 4540.97 4621.30 5387.11 5515.02 Zero-point correction= 0.191191 (Hartree/Particle) Thermal correction to Energy= 0.204111 Thermal correction to Enthalpy= 0.205055 Thermal correction to Gibbs Free Energy= 0.152079 Sum of electronic and zero-point Energies= -536.965012 Sum of electronic and thermal Energies= -536.952092 Sum of electronic and thermal Enthalpies= -536.951148 Sum of electronic and thermal Free Energies= -537.004124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.082 46.553 111.497 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.743 Vibrational 126.304 40.591 39.468 Vibration 1 0.594 1.981 5.275 Vibration 2 0.599 1.967 4.059 Vibration 3 0.604 1.950 3.487 Vibration 4 0.611 1.927 2.997 Vibration 5 0.625 1.880 2.441 Vibration 6 0.635 1.848 2.190 Vibration 7 0.638 1.839 2.129 Vibration 8 0.650 1.803 1.916 Vibration 9 0.659 1.775 1.783 Vibration 10 0.672 1.734 1.617 Vibration 11 0.684 1.700 1.497 Vibration 12 0.696 1.664 1.389 Vibration 13 0.706 1.634 1.308 Vibration 14 0.739 1.543 1.099 Vibration 15 0.755 1.498 1.012 Vibration 16 0.788 1.413 0.871 Vibration 17 0.842 1.282 0.695 Vibration 18 0.879 1.196 0.600 Vibration 19 0.887 1.179 0.582 Vibration 20 0.938 1.072 0.484 Vibration 21 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.111811D-69 -69.951515 -161.069316 Total V=0 0.977517D+18 17.990124 41.423792 Vib (Bot) 0.110704D-83 -83.955836 -193.315456 Vib (Bot) 1 0.521489D+01 0.717245 1.651517 Vib (Bot) 2 0.280638D+01 0.448147 1.031896 Vib (Bot) 3 0.208782D+01 0.319693 0.736121 Vib (Bot) 4 0.161157D+01 0.207249 0.477208 Vib (Bot) 5 0.118926D+01 0.075275 0.173328 Vib (Bot) 6 0.103045D+01 0.013027 0.029995 Vib (Bot) 7 0.994572D+00 -0.002364 -0.005443 Vib (Bot) 8 0.876151D+00 -0.057421 -0.132217 Vib (Bot) 9 0.806903D+00 -0.093179 -0.214552 Vib (Bot) 10 0.725414D+00 -0.139414 -0.321013 Vib (Bot) 11 0.670084D+00 -0.173871 -0.400352 Vib (Bot) 12 0.621659D+00 -0.206448 -0.475363 Vib (Bot) 13 0.586503D+00 -0.231730 -0.533578 Vib (Bot) 14 0.499592D+00 -0.301385 -0.693964 Vib (Bot) 15 0.465095D+00 -0.332458 -0.765514 Vib (Bot) 16 0.410036D+00 -0.387178 -0.891510 Vib (Bot) 17 0.342771D+00 -0.464996 -1.070694 Vib (Bot) 18 0.306572D+00 -0.513467 -1.182301 Vib (Bot) 19 0.299840D+00 -0.523110 -1.204505 Vib (Bot) 20 0.262027D+00 -0.581654 -1.339309 Vib (Bot) 21 0.252156D+00 -0.598330 -1.377706 Vib (V=0) 0.967839D+04 3.985803 9.177651 Vib (V=0) 1 0.573880D+01 0.758821 1.747250 Vib (V=0) 2 0.335058D+01 0.525120 1.209132 Vib (V=0) 3 0.264686D+01 0.422731 0.973373 Vib (V=0) 4 0.218735D+01 0.339918 0.782691 Vib (V=0) 5 0.179009D+01 0.252875 0.582265 Vib (V=0) 6 0.164535D+01 0.216258 0.497953 Vib (V=0) 7 0.161318D+01 0.207683 0.478208 Vib (V=0) 8 0.150878D+01 0.178626 0.411303 Vib (V=0) 9 0.144926D+01 0.161146 0.371052 Vib (V=0) 10 0.138104D+01 0.140205 0.322834 Vib (V=0) 11 0.133607D+01 0.125829 0.289732 Vib (V=0) 12 0.129778D+01 0.113203 0.260659 Vib (V=0) 13 0.127070D+01 0.104045 0.239571 Vib (V=0) 14 0.120682D+01 0.081642 0.187987 Vib (V=0) 15 0.118287D+01 0.072937 0.167945 Vib (V=0) 16 0.114663D+01 0.059423 0.136827 Vib (V=0) 17 0.110621D+01 0.043838 0.100941 Vib (V=0) 18 0.108650D+01 0.036031 0.082965 Vib (V=0) 19 0.108301D+01 0.034634 0.079747 Vib (V=0) 20 0.106450D+01 0.027145 0.062503 Vib (V=0) 21 0.105998D+01 0.025300 0.058254 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.705831D+06 5.848700 13.467131 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001434 -0.000000224 -0.000000596 2 6 -0.000001820 -0.000000268 0.000000860 3 1 -0.000002284 -0.000000721 0.000002435 4 1 0.000002301 -0.000000157 0.000003242 5 6 -0.000004615 -0.000008388 0.000006625 6 6 0.000005773 0.000024803 0.000008046 7 1 0.000000780 -0.000002275 -0.000007250 8 6 -0.000002156 -0.000007655 -0.000004413 9 1 -0.000001416 -0.000000319 0.000002363 10 6 0.000008791 0.000002190 -0.000000319 11 1 0.000000244 0.000002563 -0.000003400 12 1 -0.000003017 0.000001872 -0.000000480 13 1 -0.000001810 -0.000001502 -0.000002935 14 6 -0.000002599 -0.000000350 -0.000004398 15 1 -0.000003098 -0.000001002 0.000001810 16 1 -0.000001858 0.000003038 0.000002635 17 1 0.000000890 0.000000034 0.000003247 18 8 0.000003109 0.000000283 0.000004334 19 8 0.000001394 -0.000006564 -0.000001991 20 1 -0.000003158 0.000006701 0.000000157 21 8 -0.000000240 -0.000013389 -0.000005763 22 8 0.000008524 -0.000004105 0.000000160 23 1 -0.000005169 0.000005435 -0.000004369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024803 RMS 0.000005022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013947 RMS 0.000002689 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00075 0.00146 0.00234 0.00698 Eigenvalues --- 0.00721 0.00927 0.01356 0.02186 0.03782 Eigenvalues --- 0.04180 0.04435 0.04484 0.04505 0.04579 Eigenvalues --- 0.04626 0.05516 0.05672 0.06718 0.06771 Eigenvalues --- 0.07343 0.07853 0.11182 0.11997 0.12169 Eigenvalues --- 0.12535 0.13428 0.13710 0.13916 0.14167 Eigenvalues --- 0.14431 0.14971 0.16321 0.17393 0.18058 Eigenvalues --- 0.19130 0.19595 0.20322 0.21810 0.25175 Eigenvalues --- 0.27257 0.27695 0.29110 0.31263 0.31980 Eigenvalues --- 0.32434 0.33161 0.33833 0.33942 0.34262 Eigenvalues --- 0.34384 0.34459 0.34572 0.34748 0.34942 Eigenvalues --- 0.35093 0.35535 0.36347 0.36699 0.46096 Eigenvalues --- 0.50281 0.50976 0.52708 Angle between quadratic step and forces= 83.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126055 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05731 0.00000 0.00000 0.00001 0.00001 2.05731 R2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.87945 0.00000 0.00000 0.00000 0.00000 2.87945 R5 2.91500 0.00000 0.00000 0.00000 0.00000 2.91500 R6 2.87701 0.00000 0.00000 -0.00001 -0.00001 2.87700 R7 2.70451 0.00000 0.00000 0.00002 0.00002 2.70453 R8 2.06929 0.00001 0.00000 0.00003 0.00003 2.06932 R9 2.80351 0.00000 0.00000 0.00002 0.00002 2.80353 R10 2.73065 -0.00001 0.00000 -0.00010 -0.00010 2.73055 R11 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R12 2.80099 0.00000 0.00000 -0.00001 -0.00001 2.80099 R13 2.06430 0.00000 0.00000 -0.00003 -0.00003 2.06427 R14 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R15 2.05948 0.00000 0.00000 0.00005 0.00005 2.05953 R16 2.05698 0.00000 0.00000 0.00001 0.00001 2.05698 R17 2.05607 0.00000 0.00000 0.00001 0.00001 2.05608 R18 2.05779 0.00000 0.00000 0.00001 0.00001 2.05780 R19 2.68607 0.00000 0.00000 0.00001 0.00001 2.68608 R20 1.82776 0.00001 0.00000 0.00002 0.00002 1.82777 R21 2.70174 0.00000 0.00000 0.00001 0.00001 2.70175 R22 1.81818 0.00001 0.00000 0.00002 0.00002 1.81820 A1 1.89600 0.00000 0.00000 0.00001 0.00001 1.89601 A2 1.89299 0.00000 0.00000 0.00000 0.00000 1.89298 A3 1.93173 0.00000 0.00000 0.00001 0.00001 1.93173 A4 1.89633 0.00000 0.00000 0.00001 0.00001 1.89634 A5 1.93728 0.00000 0.00000 0.00001 0.00001 1.93730 A6 1.90863 0.00000 0.00000 -0.00003 -0.00003 1.90860 A7 1.91890 0.00000 0.00000 0.00002 0.00002 1.91892 A8 1.95390 0.00000 0.00000 0.00001 0.00001 1.95391 A9 1.92385 0.00000 0.00000 -0.00002 -0.00002 1.92384 A10 1.95926 0.00000 0.00000 0.00000 0.00000 1.95926 A11 1.92615 0.00000 0.00000 -0.00003 -0.00003 1.92612 A12 1.77775 0.00000 0.00000 0.00001 0.00001 1.77776 A13 1.89312 0.00000 0.00000 -0.00001 -0.00001 1.89312 A14 1.99826 0.00000 0.00000 -0.00004 -0.00004 1.99823 A15 1.95543 0.00000 0.00000 0.00003 0.00003 1.95546 A16 1.90546 0.00000 0.00000 -0.00003 -0.00003 1.90543 A17 1.86162 0.00000 0.00000 0.00005 0.00005 1.86167 A18 1.84476 0.00000 0.00000 0.00000 0.00000 1.84476 A19 2.08974 0.00000 0.00000 0.00004 0.00004 2.08978 A20 2.10367 0.00000 0.00000 0.00003 0.00003 2.10371 A21 2.07834 0.00000 0.00000 -0.00007 -0.00007 2.07827 A22 1.94455 0.00000 0.00000 0.00005 0.00005 1.94460 A23 1.94255 0.00000 0.00000 0.00003 0.00003 1.94259 A24 1.94709 0.00000 0.00000 -0.00005 -0.00005 1.94704 A25 1.86304 0.00000 0.00000 0.00006 0.00006 1.86311 A26 1.89424 0.00000 0.00000 0.00001 0.00001 1.89424 A27 1.86855 0.00000 0.00000 -0.00011 -0.00011 1.86845 A28 1.93495 0.00000 0.00000 0.00001 0.00001 1.93496 A29 1.93155 0.00000 0.00000 -0.00001 -0.00001 1.93154 A30 1.90571 0.00000 0.00000 0.00001 0.00001 1.90572 A31 1.90458 0.00000 0.00000 -0.00001 -0.00001 1.90457 A32 1.88613 0.00000 0.00000 0.00001 0.00001 1.88615 A33 1.90004 0.00000 0.00000 -0.00001 -0.00001 1.90003 A34 1.93144 -0.00001 0.00000 -0.00002 -0.00002 1.93142 A35 1.74487 0.00000 0.00000 0.00001 0.00001 1.74488 A36 1.91696 0.00000 0.00000 0.00000 0.00000 1.91696 A37 1.76453 0.00000 0.00000 -0.00001 -0.00001 1.76452 D1 1.02603 0.00000 0.00000 -0.00015 -0.00015 1.02588 D2 -3.06680 0.00000 0.00000 -0.00013 -0.00013 -3.06693 D3 -1.10121 0.00000 0.00000 -0.00011 -0.00011 -1.10133 D4 -1.08073 0.00000 0.00000 -0.00017 -0.00017 -1.08091 D5 1.10962 0.00000 0.00000 -0.00015 -0.00015 1.10947 D6 3.07520 0.00000 0.00000 -0.00013 -0.00013 3.07507 D7 3.11045 0.00000 0.00000 -0.00017 -0.00017 3.11028 D8 -0.98239 0.00000 0.00000 -0.00015 -0.00015 -0.98253 D9 0.98320 0.00000 0.00000 -0.00013 -0.00013 0.98307 D10 -1.01439 0.00000 0.00000 0.00003 0.00003 -1.01436 D11 1.11816 0.00000 0.00000 -0.00004 -0.00004 1.11812 D12 -3.06468 0.00000 0.00000 -0.00004 -0.00004 -3.06472 D13 3.08151 0.00000 0.00000 0.00000 0.00000 3.08151 D14 -1.06912 0.00000 0.00000 -0.00007 -0.00007 -1.06920 D15 1.03122 0.00000 0.00000 -0.00007 -0.00007 1.03115 D16 1.11149 0.00000 0.00000 0.00000 0.00000 1.11149 D17 -3.03914 0.00000 0.00000 -0.00007 -0.00007 -3.03921 D18 -0.93880 0.00000 0.00000 -0.00007 -0.00007 -0.93887 D19 -0.94614 0.00000 0.00000 -0.00012 -0.00012 -0.94627 D20 -3.06207 0.00000 0.00000 -0.00010 -0.00010 -3.06217 D21 1.12996 0.00000 0.00000 -0.00009 -0.00009 1.12987 D22 1.22185 0.00000 0.00000 -0.00009 -0.00009 1.22176 D23 -0.89408 0.00000 0.00000 -0.00007 -0.00007 -0.89414 D24 -2.98524 0.00000 0.00000 -0.00006 -0.00006 -2.98529 D25 -3.00118 0.00000 0.00000 -0.00011 -0.00011 -3.00130 D26 1.16608 0.00000 0.00000 -0.00010 -0.00010 1.16598 D27 -0.92508 0.00000 0.00000 -0.00008 -0.00008 -0.92516 D28 1.09601 0.00000 0.00000 0.00002 0.00002 1.09603 D29 -1.02694 0.00000 0.00000 0.00003 0.00003 -1.02691 D30 -3.11067 0.00000 0.00000 0.00003 0.00003 -3.11064 D31 0.33629 0.00000 0.00000 -0.00112 -0.00112 0.33518 D32 -2.96871 0.00000 0.00000 -0.00110 -0.00110 -2.96980 D33 2.46211 0.00000 0.00000 -0.00118 -0.00118 2.46094 D34 -0.84289 0.00000 0.00000 -0.00115 -0.00115 -0.84404 D35 -1.82445 0.00000 0.00000 -0.00114 -0.00114 -1.82559 D36 1.15373 0.00000 0.00000 -0.00112 -0.00112 1.15262 D37 1.46458 0.00000 0.00000 -0.00005 -0.00005 1.46453 D38 -0.60446 0.00000 0.00000 -0.00008 -0.00008 -0.60454 D39 -2.63113 0.00000 0.00000 -0.00007 -0.00007 -2.63120 D40 0.61857 0.00000 0.00000 -0.00294 -0.00294 0.61563 D41 -1.45867 0.00000 0.00000 -0.00308 -0.00308 -1.46174 D42 2.73862 0.00000 0.00000 -0.00293 -0.00293 2.73568 D43 -2.68538 0.00000 0.00000 -0.00291 -0.00291 -2.68828 D44 1.52057 0.00000 0.00000 -0.00304 -0.00304 1.51753 D45 -0.56533 0.00000 0.00000 -0.00290 -0.00290 -0.56823 D46 1.69205 0.00000 0.00000 -0.00002 -0.00002 1.69203 D47 1.90659 0.00000 0.00000 0.00017 0.00017 1.90676 Item Value Threshold Converged? 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Job cpu time: 4 days 15 hours 56 minutes 57.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 02:24:04 2017.