Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496721/Gau-196315.inp" -scrdir="/scratch/9496721/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 196320. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r007-avtz.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; ---- M007 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.80612 0.85848 -1.67364 6 -2.97595 0.56349 -0.63356 1 -3.32615 1.4383 -0.07527 1 -3.77883 -0.18375 -0.61569 6 -1.68836 -0.00951 -0.02083 6 -0.55972 1.03534 -0.1334 1 -0.90522 1.94456 0.37312 1 -0.45261 1.29289 -1.19488 6 0.8224 0.67325 0.43903 1 0.74668 0.3865 1.49418 1 1.44904 1.57175 0.4026 6 1.55826 -0.42012 -0.32937 1 1.10843 -1.40526 -0.2081 1 1.6519 -0.18538 -1.3929 6 -1.93708 -0.45417 1.42866 1 -2.19249 0.39931 2.06635 1 -1.05673 -0.94875 1.84726 1 -2.77249 -1.16322 1.47251 8 -1.25329 -1.14344 -0.80604 1 -1.96379 -1.79892 -0.82778 8 2.91532 -0.58392 0.19948 8 3.7106 0.41034 -0.16481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.097 estimate D2E/DX2 ! ! R4 R(2,5) 1.5368 estimate D2E/DX2 ! ! R5 R(5,6) 1.5421 estimate D2E/DX2 ! ! R6 R(5,15) 1.5364 estimate D2E/DX2 ! ! R7 R(5,19) 1.4462 estimate D2E/DX2 ! ! R8 R(6,7) 1.0966 estimate D2E/DX2 ! ! R9 R(6,8) 1.0975 estimate D2E/DX2 ! ! R10 R(6,9) 1.5392 estimate D2E/DX2 ! ! R11 R(9,10) 1.096 estimate D2E/DX2 ! ! R12 R(9,11) 1.096 estimate D2E/DX2 ! ! R13 R(9,12) 1.5256 estimate D2E/DX2 ! ! R14 R(12,13) 1.0897 estimate D2E/DX2 ! ! R15 R(12,14) 1.0931 estimate D2E/DX2 ! ! R16 R(12,21) 1.4657 estimate D2E/DX2 ! ! R17 R(15,16) 1.0956 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0966 estimate D2E/DX2 ! ! R20 R(19,20) 0.9669 estimate D2E/DX2 ! ! R21 R(21,22) 1.3243 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5887 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2211 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4519 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5631 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2516 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6559 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3576 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3914 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1424 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.546 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.7487 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5118 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3042 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5189 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.0764 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4338 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.8288 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.103 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.9496 estimate D2E/DX2 ! ! A20 A(6,9,11) 107.9497 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.4821 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6168 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.3118 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.1579 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.1247 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.1757 estimate D2E/DX2 ! ! A27 A(9,12,21) 110.1796 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.7405 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.9465 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.2019 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1866 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2139 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3755 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5018 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.6271 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7984 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8244 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.8931 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.0043 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.6513 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.2392 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.6646 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.6798 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.9081 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.8217 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.8339 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.5782 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.2311 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.9156 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.2126 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.843 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.9897 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 56.1385 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 174.6309 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.4842 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -63.3876 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.2537 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.7135 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.1139 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.2402 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.7926 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.6078 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.5559 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.5231 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.0765 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -57.7104 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -175.2546 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 63.2399 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -55.5289 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -172.0101 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 68.7647 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 66.1852 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -50.296 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -169.5212 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.6079 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 64.9109 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -54.3144 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -70.5017 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 54.2952 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 173.6391 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 54.658 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 179.455 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -61.2012 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 169.8293 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -65.3737 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 53.9701 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -74.1073 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 164.3996 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 48.2192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.806119 0.858480 -1.673636 2 6 0 -2.975950 0.563492 -0.633562 3 1 0 -3.326148 1.438299 -0.075267 4 1 0 -3.778833 -0.183749 -0.615694 5 6 0 -1.688359 -0.009513 -0.020827 6 6 0 -0.559720 1.035340 -0.133400 7 1 0 -0.905223 1.944559 0.373121 8 1 0 -0.452608 1.292889 -1.194880 9 6 0 0.822397 0.673251 0.439033 10 1 0 0.746676 0.386502 1.494176 11 1 0 1.449036 1.571746 0.402601 12 6 0 1.558259 -0.420124 -0.329372 13 1 0 1.108429 -1.405257 -0.208095 14 1 0 1.651899 -0.185381 -1.392897 15 6 0 -1.937078 -0.454165 1.428661 16 1 0 -2.192491 0.399311 2.066350 17 1 0 -1.056733 -0.948746 1.847257 18 1 0 -2.772492 -1.163224 1.472513 19 8 0 -1.253286 -1.143437 -0.806039 20 1 0 -1.963786 -1.798921 -0.827784 21 8 0 2.915322 -0.583922 0.199481 22 8 0 3.710601 0.410335 -0.164812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094356 0.000000 3 H 1.778034 1.095271 0.000000 4 H 1.775290 1.096955 1.768622 0.000000 5 C 2.175908 1.536772 2.186659 2.180437 0.000000 6 C 2.729453 2.512164 2.796226 3.475841 1.542147 7 H 2.997030 2.684896 2.513609 3.710133 2.141704 8 H 2.440683 2.685955 3.087379 3.685063 2.145165 9 C 4.202833 3.948411 4.249733 4.797730 2.642259 10 H 4.783320 4.291449 4.489691 5.025631 2.895075 11 H 4.788095 4.655181 4.800890 5.607968 3.538774 12 C 4.742327 4.649633 5.232183 5.349991 3.286994 13 H 4.753525 4.554025 5.269623 5.054063 3.131325 14 H 4.587198 4.749146 5.399392 5.486064 3.615360 15 C 3.478867 2.523419 2.787962 2.764882 1.536422 16 H 3.817705 2.816077 2.636512 3.170142 2.185771 17 H 4.327020 3.482057 3.813703 3.749824 2.184227 18 H 3.739876 2.731025 3.077349 2.516486 2.176340 19 O 2.678000 2.431240 3.390597 2.708435 1.446247 20 H 2.913206 2.577439 3.591922 2.438885 1.982176 21 O 6.190636 6.059505 6.566644 6.755469 4.644605 22 O 6.704105 6.704711 7.112001 7.526477 5.417174 6 7 8 9 10 6 C 0.000000 7 H 1.096638 0.000000 8 H 1.097517 1.757316 0.000000 9 C 1.539167 2.145982 2.163160 0.000000 10 H 2.185558 2.532405 3.080721 1.096032 0.000000 11 H 2.147121 2.383777 2.499191 1.096037 1.757740 12 C 2.577327 3.486254 2.779767 1.525584 2.152821 13 H 2.957163 3.951439 3.269644 2.195628 2.497797 14 H 2.822721 3.767537 2.579427 2.186616 3.079232 15 C 2.560425 2.816517 3.484080 3.140881 2.813103 16 H 2.812361 2.629044 3.802801 3.436969 2.994370 17 H 2.847213 3.250730 3.826812 2.853962 2.271528 18 H 3.508418 3.788624 4.304572 4.167007 3.845343 19 O 2.383390 3.323746 2.593832 3.026387 3.410506 20 H 3.238303 4.071409 3.460882 3.934371 4.184994 21 O 3.848212 4.584750 4.099953 2.453203 2.705732 22 O 4.315931 4.893776 4.378613 2.962343 3.396713 11 12 13 14 15 11 H 0.000000 12 C 2.124914 0.000000 13 H 3.058024 1.089744 0.000000 14 H 2.520409 1.093141 1.785277 0.000000 15 C 4.077117 3.912700 3.585897 4.573204 0.000000 16 H 4.171736 4.525382 4.396094 5.204574 1.095584 17 H 3.836507 3.443158 3.020066 4.291621 1.093088 18 H 5.142574 4.749146 4.236103 5.361155 1.096633 19 O 4.016911 2.941968 2.450262 3.114863 2.436504 20 H 4.952030 3.815009 3.158717 3.999505 2.626904 21 O 2.614987 1.465652 2.026221 2.071410 5.007345 22 O 2.604901 2.312859 3.173255 2.470086 5.931509 16 17 18 19 20 16 H 0.000000 17 H 1.776290 0.000000 18 H 1.769339 1.769255 0.000000 19 O 3.393051 2.667680 2.738645 0.000000 20 H 3.641503 2.949811 2.519818 0.966924 0.000000 21 O 5.526455 4.315725 5.857254 4.324514 5.131977 22 O 6.310681 5.350046 6.869310 5.240759 6.125276 21 22 21 O 0.000000 22 O 1.324283 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.806119 0.858480 -1.673636 2 6 0 -2.975950 0.563492 -0.633562 3 1 0 -3.326148 1.438299 -0.075267 4 1 0 -3.778833 -0.183749 -0.615694 5 6 0 -1.688359 -0.009513 -0.020827 6 6 0 -0.559720 1.035340 -0.133400 7 1 0 -0.905223 1.944559 0.373121 8 1 0 -0.452608 1.292889 -1.194880 9 6 0 0.822397 0.673251 0.439033 10 1 0 0.746676 0.386502 1.494176 11 1 0 1.449036 1.571746 0.402601 12 6 0 1.558259 -0.420124 -0.329372 13 1 0 1.108429 -1.405257 -0.208095 14 1 0 1.651899 -0.185381 -1.392897 15 6 0 -1.937078 -0.454165 1.428661 16 1 0 -2.192491 0.399311 2.066350 17 1 0 -1.056733 -0.948746 1.847257 18 1 0 -2.772492 -1.163224 1.472513 19 8 0 -1.253286 -1.143437 -0.806039 20 1 0 -1.963786 -1.798921 -0.827784 21 8 0 2.915322 -0.583922 0.199481 22 8 0 3.710601 0.410335 -0.164812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6400573 0.6930099 0.6831379 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 485.0587101047 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 485.0439495468 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044651540 A.U. after 19 cycles NFock= 19 Conv=0.42D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36267 -19.31498 -19.26178 -10.36075 -10.34081 Alpha occ. eigenvalues -- -10.29698 -10.29621 -10.28752 -10.28746 -1.28181 Alpha occ. eigenvalues -- -1.13231 -0.97579 -0.91314 -0.86190 -0.80166 Alpha occ. eigenvalues -- -0.77801 -0.71519 -0.66632 -0.60617 -0.59714 Alpha occ. eigenvalues -- -0.58568 -0.57543 -0.56019 -0.53529 -0.51912 Alpha occ. eigenvalues -- -0.50272 -0.49849 -0.49212 -0.46070 -0.45373 Alpha occ. eigenvalues -- -0.44717 -0.44412 -0.42769 -0.40361 -0.37226 Alpha occ. eigenvalues -- -0.36194 -0.35728 Alpha virt. eigenvalues -- 0.02354 0.03398 0.03572 0.04151 0.05247 Alpha virt. eigenvalues -- 0.05465 0.05473 0.05706 0.06169 0.07622 Alpha virt. eigenvalues -- 0.07859 0.07981 0.08455 0.09828 0.10651 Alpha virt. eigenvalues -- 0.10834 0.11308 0.11740 0.11989 0.12694 Alpha virt. eigenvalues -- 0.12976 0.13344 0.13659 0.13860 0.14521 Alpha virt. eigenvalues -- 0.14680 0.15104 0.15336 0.15594 0.15978 Alpha virt. eigenvalues -- 0.16670 0.17401 0.17882 0.18451 0.18641 Alpha virt. eigenvalues -- 0.19390 0.20111 0.20936 0.21286 0.21775 Alpha virt. eigenvalues -- 0.22187 0.22413 0.22773 0.23299 0.23468 Alpha virt. eigenvalues -- 0.23912 0.24816 0.24941 0.25603 0.26158 Alpha virt. eigenvalues -- 0.26410 0.27017 0.27279 0.27816 0.28124 Alpha virt. eigenvalues -- 0.28864 0.29064 0.29278 0.29959 0.30512 Alpha virt. eigenvalues -- 0.31084 0.31625 0.32281 0.32454 0.33252 Alpha virt. eigenvalues -- 0.33762 0.34261 0.35143 0.35407 0.35541 Alpha virt. eigenvalues -- 0.36198 0.36375 0.37029 0.37306 0.37587 Alpha virt. eigenvalues -- 0.38184 0.38586 0.39008 0.39253 0.39511 Alpha virt. eigenvalues -- 0.40032 0.40273 0.40632 0.41399 0.41484 Alpha virt. eigenvalues -- 0.41797 0.42415 0.43064 0.43429 0.43620 Alpha virt. eigenvalues -- 0.44436 0.44658 0.44985 0.45629 0.46034 Alpha virt. eigenvalues -- 0.46439 0.47142 0.47661 0.47785 0.48059 Alpha virt. eigenvalues -- 0.48883 0.49077 0.49635 0.50607 0.51257 Alpha virt. eigenvalues -- 0.51846 0.52476 0.52972 0.53497 0.53961 Alpha virt. eigenvalues -- 0.54115 0.54839 0.55459 0.55528 0.56090 Alpha virt. eigenvalues -- 0.56705 0.57459 0.57591 0.57995 0.58693 Alpha virt. eigenvalues -- 0.58960 0.60191 0.60830 0.61005 0.61360 Alpha virt. eigenvalues -- 0.62751 0.62884 0.63644 0.64484 0.64577 Alpha virt. eigenvalues -- 0.65361 0.66056 0.66396 0.67369 0.67885 Alpha virt. eigenvalues -- 0.68712 0.68959 0.69782 0.70468 0.71215 Alpha virt. eigenvalues -- 0.71827 0.72441 0.73685 0.74111 0.75046 Alpha virt. eigenvalues -- 0.75107 0.75990 0.76383 0.77200 0.77327 Alpha virt. eigenvalues -- 0.77999 0.78974 0.80045 0.80466 0.80849 Alpha virt. eigenvalues -- 0.81553 0.82105 0.82468 0.83056 0.83587 Alpha virt. eigenvalues -- 0.83856 0.84426 0.85143 0.85654 0.86265 Alpha virt. eigenvalues -- 0.86430 0.87026 0.87843 0.88090 0.88480 Alpha virt. eigenvalues -- 0.88882 0.89440 0.89829 0.90660 0.91224 Alpha virt. eigenvalues -- 0.92346 0.92765 0.92959 0.94073 0.94300 Alpha virt. eigenvalues -- 0.94607 0.94869 0.95636 0.96013 0.96926 Alpha virt. eigenvalues -- 0.97172 0.98206 0.99770 0.99884 1.00531 Alpha virt. eigenvalues -- 1.00788 1.01506 1.01780 1.02338 1.02978 Alpha virt. eigenvalues -- 1.03972 1.04655 1.06008 1.06586 1.07315 Alpha virt. eigenvalues -- 1.07593 1.08180 1.08738 1.09565 1.09802 Alpha virt. eigenvalues -- 1.10794 1.10957 1.11792 1.12066 1.12845 Alpha virt. eigenvalues -- 1.13429 1.14561 1.15583 1.15826 1.16533 Alpha virt. eigenvalues -- 1.16950 1.18353 1.18710 1.19091 1.19965 Alpha virt. eigenvalues -- 1.20234 1.22109 1.22194 1.22779 1.23244 Alpha virt. eigenvalues -- 1.24108 1.24684 1.25798 1.26533 1.27440 Alpha virt. eigenvalues -- 1.28103 1.28772 1.29402 1.30226 1.30752 Alpha virt. eigenvalues -- 1.31485 1.32468 1.32670 1.34422 1.35048 Alpha virt. eigenvalues -- 1.35459 1.36204 1.36520 1.38162 1.38644 Alpha virt. eigenvalues -- 1.38690 1.40254 1.41252 1.41477 1.41900 Alpha virt. eigenvalues -- 1.42729 1.43504 1.44419 1.45737 1.46139 Alpha virt. eigenvalues -- 1.46578 1.47661 1.48622 1.49169 1.49812 Alpha virt. eigenvalues -- 1.50116 1.50694 1.51408 1.52895 1.53274 Alpha virt. eigenvalues -- 1.54060 1.54949 1.55241 1.56392 1.56840 Alpha virt. eigenvalues -- 1.57309 1.57751 1.58629 1.59040 1.60035 Alpha virt. eigenvalues -- 1.60411 1.60850 1.61125 1.61921 1.62387 Alpha virt. eigenvalues -- 1.63388 1.63788 1.64735 1.64966 1.65761 Alpha virt. eigenvalues -- 1.65992 1.66892 1.67181 1.68306 1.69014 Alpha virt. eigenvalues -- 1.69666 1.70722 1.72003 1.72381 1.73278 Alpha virt. eigenvalues -- 1.74104 1.74411 1.74511 1.75864 1.76293 Alpha virt. eigenvalues -- 1.77084 1.77657 1.78135 1.79082 1.79565 Alpha virt. eigenvalues -- 1.80366 1.81033 1.81791 1.82166 1.82802 Alpha virt. eigenvalues -- 1.84604 1.85773 1.87465 1.87610 1.88173 Alpha virt. eigenvalues -- 1.88979 1.89884 1.90400 1.91796 1.92196 Alpha virt. eigenvalues -- 1.93174 1.93657 1.94419 1.95070 1.96787 Alpha virt. eigenvalues -- 1.97532 1.98522 1.99390 2.00344 2.00949 Alpha virt. eigenvalues -- 2.01457 2.02428 2.03416 2.03728 2.05017 Alpha virt. eigenvalues -- 2.06597 2.06959 2.07770 2.08636 2.09631 Alpha virt. eigenvalues -- 2.10210 2.11142 2.11960 2.12277 2.13043 Alpha virt. eigenvalues -- 2.15089 2.15753 2.16205 2.17003 2.17745 Alpha virt. eigenvalues -- 2.18461 2.19626 2.21211 2.21512 2.22761 Alpha virt. eigenvalues -- 2.23514 2.24215 2.24871 2.25739 2.26927 Alpha virt. eigenvalues -- 2.28114 2.29088 2.30931 2.31438 2.31667 Alpha virt. eigenvalues -- 2.33033 2.35625 2.37924 2.38265 2.39365 Alpha virt. eigenvalues -- 2.40293 2.41407 2.42370 2.42499 2.44205 Alpha virt. eigenvalues -- 2.46514 2.48302 2.48652 2.51138 2.52372 Alpha virt. eigenvalues -- 2.54053 2.55632 2.56267 2.57431 2.58911 Alpha virt. eigenvalues -- 2.60584 2.63256 2.65838 2.67089 2.69291 Alpha virt. eigenvalues -- 2.71114 2.72540 2.74761 2.76561 2.77870 Alpha virt. eigenvalues -- 2.80949 2.81393 2.82106 2.85338 2.89200 Alpha virt. eigenvalues -- 2.92526 2.92815 2.93529 2.95177 2.97404 Alpha virt. eigenvalues -- 2.98348 3.00248 3.01754 3.05389 3.08119 Alpha virt. eigenvalues -- 3.09186 3.11017 3.12265 3.18134 3.18942 Alpha virt. eigenvalues -- 3.21341 3.22863 3.24223 3.26487 3.27962 Alpha virt. eigenvalues -- 3.30024 3.31653 3.32261 3.32977 3.34559 Alpha virt. eigenvalues -- 3.35809 3.36221 3.38303 3.40069 3.41383 Alpha virt. eigenvalues -- 3.42217 3.43575 3.44220 3.46317 3.47380 Alpha virt. eigenvalues -- 3.48544 3.48906 3.51671 3.52075 3.53368 Alpha virt. eigenvalues -- 3.53473 3.54483 3.55467 3.56530 3.58083 Alpha virt. eigenvalues -- 3.59569 3.60058 3.61057 3.61661 3.63351 Alpha virt. eigenvalues -- 3.63993 3.65493 3.66458 3.67734 3.68554 Alpha virt. eigenvalues -- 3.68977 3.70336 3.72113 3.73186 3.74056 Alpha virt. eigenvalues -- 3.75061 3.75654 3.77005 3.77776 3.78975 Alpha virt. eigenvalues -- 3.79362 3.80854 3.81756 3.82691 3.83991 Alpha virt. eigenvalues -- 3.84124 3.85608 3.86382 3.87524 3.88843 Alpha virt. eigenvalues -- 3.91308 3.92019 3.94122 3.95203 3.95427 Alpha virt. eigenvalues -- 3.96121 3.97271 3.99534 4.00365 4.02171 Alpha virt. eigenvalues -- 4.02766 4.04172 4.05135 4.05653 4.07443 Alpha virt. eigenvalues -- 4.08564 4.09233 4.10171 4.10753 4.12813 Alpha virt. eigenvalues -- 4.13126 4.15257 4.16032 4.17311 4.19323 Alpha virt. eigenvalues -- 4.19977 4.20398 4.22910 4.23945 4.24843 Alpha virt. eigenvalues -- 4.26297 4.27713 4.29858 4.32038 4.33104 Alpha virt. eigenvalues -- 4.34162 4.34386 4.36018 4.37846 4.39916 Alpha virt. eigenvalues -- 4.40925 4.42217 4.43543 4.44237 4.45651 Alpha virt. eigenvalues -- 4.46848 4.48260 4.48999 4.51705 4.52674 Alpha virt. eigenvalues -- 4.53942 4.54811 4.56562 4.57438 4.58575 Alpha virt. eigenvalues -- 4.59585 4.61338 4.62924 4.64784 4.66133 Alpha virt. eigenvalues -- 4.67119 4.67754 4.68537 4.71052 4.71716 Alpha virt. eigenvalues -- 4.72893 4.74559 4.75158 4.76222 4.76613 Alpha virt. eigenvalues -- 4.79356 4.81271 4.83615 4.83812 4.85508 Alpha virt. eigenvalues -- 4.86868 4.88240 4.90755 4.92742 4.94111 Alpha virt. eigenvalues -- 4.95550 4.97666 4.99435 5.00302 5.01777 Alpha virt. eigenvalues -- 5.03548 5.05241 5.07852 5.08576 5.09768 Alpha virt. eigenvalues -- 5.10788 5.11507 5.13224 5.14336 5.16479 Alpha virt. eigenvalues -- 5.16746 5.17324 5.18855 5.21092 5.22211 Alpha virt. eigenvalues -- 5.23264 5.24645 5.25854 5.26410 5.26726 Alpha virt. eigenvalues -- 5.28479 5.30297 5.32737 5.34184 5.35043 Alpha virt. eigenvalues -- 5.35920 5.38164 5.40051 5.42277 5.43158 Alpha virt. eigenvalues -- 5.44051 5.47571 5.49133 5.50555 5.53085 Alpha virt. eigenvalues -- 5.54611 5.56671 5.59139 5.61106 5.62429 Alpha virt. eigenvalues -- 5.63560 5.65323 5.68871 5.73342 5.77562 Alpha virt. eigenvalues -- 5.79085 5.80805 5.82301 5.84544 5.88976 Alpha virt. eigenvalues -- 5.90047 5.91037 5.91945 5.93998 5.96399 Alpha virt. eigenvalues -- 5.98556 5.99477 6.02366 6.04158 6.06642 Alpha virt. eigenvalues -- 6.09754 6.14120 6.18986 6.22016 6.23099 Alpha virt. eigenvalues -- 6.26417 6.32516 6.38059 6.45905 6.47547 Alpha virt. eigenvalues -- 6.49620 6.51633 6.54688 6.57154 6.60393 Alpha virt. eigenvalues -- 6.61724 6.64913 6.66576 6.67690 6.71738 Alpha virt. eigenvalues -- 6.73226 6.74296 6.74629 6.75466 6.76654 Alpha virt. eigenvalues -- 6.80222 6.87876 6.90311 6.95240 7.02303 Alpha virt. eigenvalues -- 7.07636 7.07965 7.13948 7.15924 7.20111 Alpha virt. eigenvalues -- 7.23242 7.26638 7.31418 7.37773 7.41164 Alpha virt. eigenvalues -- 7.53084 7.63980 7.75827 7.87704 7.93912 Alpha virt. eigenvalues -- 8.24647 8.33764 13.06085 14.48622 16.44459 Alpha virt. eigenvalues -- 17.16291 17.29213 17.58616 17.64056 18.33602 Alpha virt. eigenvalues -- 19.21049 Beta occ. eigenvalues -- -19.35387 -19.29807 -19.26178 -10.36074 -10.34114 Beta occ. eigenvalues -- -10.29699 -10.29593 -10.28752 -10.28746 -1.25318 Beta occ. eigenvalues -- -1.13231 -0.94609 -0.90950 -0.85610 -0.80161 Beta occ. eigenvalues -- -0.77176 -0.71062 -0.66463 -0.59866 -0.59148 Beta occ. eigenvalues -- -0.57527 -0.55676 -0.54663 -0.52119 -0.51763 Beta occ. eigenvalues -- -0.49898 -0.49222 -0.47971 -0.45799 -0.45002 Beta occ. eigenvalues -- -0.44559 -0.42944 -0.41973 -0.40291 -0.37152 Beta occ. eigenvalues -- -0.34256 Beta virt. eigenvalues -- -0.02641 0.02357 0.03406 0.03579 0.04172 Beta virt. eigenvalues -- 0.05278 0.05460 0.05481 0.05751 0.06208 Beta virt. eigenvalues -- 0.07657 0.07899 0.08034 0.08471 0.09849 Beta virt. eigenvalues -- 0.10682 0.10852 0.11316 0.11782 0.11992 Beta virt. eigenvalues -- 0.12705 0.13044 0.13356 0.13668 0.13907 Beta virt. eigenvalues -- 0.14528 0.14807 0.15122 0.15416 0.15705 Beta virt. eigenvalues -- 0.16070 0.16685 0.17588 0.18018 0.18518 Beta virt. eigenvalues -- 0.18691 0.19471 0.20249 0.20979 0.21314 Beta virt. eigenvalues -- 0.21901 0.22201 0.22548 0.22848 0.23468 Beta virt. eigenvalues -- 0.23834 0.24052 0.24820 0.25051 0.25640 Beta virt. eigenvalues -- 0.26200 0.26538 0.27057 0.27593 0.27882 Beta virt. eigenvalues -- 0.28439 0.28897 0.29180 0.29388 0.29966 Beta virt. eigenvalues -- 0.30567 0.31151 0.31654 0.32298 0.32465 Beta virt. eigenvalues -- 0.33330 0.33791 0.34271 0.35158 0.35452 Beta virt. eigenvalues -- 0.35542 0.36211 0.36382 0.37094 0.37307 Beta virt. eigenvalues -- 0.37648 0.38221 0.38616 0.39012 0.39268 Beta virt. eigenvalues -- 0.39544 0.40107 0.40288 0.40645 0.41402 Beta virt. eigenvalues -- 0.41514 0.41826 0.42441 0.43068 0.43448 Beta virt. eigenvalues -- 0.43627 0.44456 0.44764 0.45012 0.45653 Beta virt. eigenvalues -- 0.46082 0.46466 0.47164 0.47686 0.47825 Beta virt. eigenvalues -- 0.48073 0.48896 0.49092 0.49641 0.50620 Beta virt. eigenvalues -- 0.51290 0.51855 0.52506 0.52995 0.53490 Beta virt. eigenvalues -- 0.53980 0.54145 0.54862 0.55482 0.55552 Beta virt. eigenvalues -- 0.56112 0.56722 0.57466 0.57640 0.58011 Beta virt. eigenvalues -- 0.58724 0.59009 0.60218 0.60846 0.61026 Beta virt. eigenvalues -- 0.61359 0.62798 0.62937 0.63695 0.64570 Beta virt. eigenvalues -- 0.64638 0.65389 0.66106 0.66442 0.67460 Beta virt. eigenvalues -- 0.67912 0.68799 0.69018 0.69863 0.70505 Beta virt. eigenvalues -- 0.71252 0.71862 0.72482 0.73733 0.74132 Beta virt. eigenvalues -- 0.75062 0.75132 0.76050 0.76479 0.77282 Beta virt. eigenvalues -- 0.77450 0.78173 0.79079 0.80152 0.80591 Beta virt. eigenvalues -- 0.80966 0.81856 0.82477 0.82575 0.83150 Beta virt. eigenvalues -- 0.83672 0.83930 0.84454 0.85234 0.85694 Beta virt. eigenvalues -- 0.86386 0.86479 0.87137 0.87876 0.88169 Beta virt. eigenvalues -- 0.88539 0.88965 0.89483 0.89888 0.90719 Beta virt. eigenvalues -- 0.91263 0.92442 0.92879 0.93083 0.94135 Beta virt. eigenvalues -- 0.94344 0.94687 0.94927 0.95767 0.96041 Beta virt. eigenvalues -- 0.96959 0.97208 0.98318 0.99852 1.00053 Beta virt. eigenvalues -- 1.00635 1.00846 1.01558 1.01841 1.02393 Beta virt. eigenvalues -- 1.03012 1.04024 1.04717 1.06036 1.06678 Beta virt. eigenvalues -- 1.07349 1.07635 1.08219 1.08820 1.09745 Beta virt. eigenvalues -- 1.09911 1.10897 1.11038 1.11825 1.12149 Beta virt. eigenvalues -- 1.12928 1.13474 1.14675 1.15645 1.15831 Beta virt. eigenvalues -- 1.16569 1.17036 1.18388 1.18745 1.19131 Beta virt. eigenvalues -- 1.20001 1.20249 1.22138 1.22212 1.22935 Beta virt. eigenvalues -- 1.23280 1.24138 1.24716 1.25837 1.26643 Beta virt. eigenvalues -- 1.27457 1.28139 1.29007 1.29432 1.30321 Beta virt. eigenvalues -- 1.30812 1.31498 1.32502 1.32801 1.34443 Beta virt. eigenvalues -- 1.35095 1.35531 1.36231 1.36663 1.38246 Beta virt. eigenvalues -- 1.38658 1.38832 1.40340 1.41313 1.41526 Beta virt. eigenvalues -- 1.41990 1.42761 1.43532 1.44477 1.45786 Beta virt. eigenvalues -- 1.46197 1.46611 1.47694 1.48657 1.49191 Beta virt. eigenvalues -- 1.49929 1.50163 1.50784 1.51446 1.53034 Beta virt. eigenvalues -- 1.53287 1.54112 1.54983 1.55265 1.56420 Beta virt. eigenvalues -- 1.56879 1.57341 1.57786 1.58731 1.59057 Beta virt. eigenvalues -- 1.60116 1.60443 1.60886 1.61251 1.61983 Beta virt. eigenvalues -- 1.62420 1.63438 1.63819 1.64827 1.64992 Beta virt. eigenvalues -- 1.65795 1.66059 1.66934 1.67236 1.68370 Beta virt. eigenvalues -- 1.69071 1.69735 1.70757 1.72108 1.72417 Beta virt. eigenvalues -- 1.73344 1.74184 1.74464 1.74552 1.75918 Beta virt. eigenvalues -- 1.76347 1.77118 1.77806 1.78183 1.79123 Beta virt. eigenvalues -- 1.79612 1.80418 1.81133 1.81818 1.82314 Beta virt. eigenvalues -- 1.82922 1.84678 1.85817 1.87535 1.87657 Beta virt. eigenvalues -- 1.88249 1.89002 1.89976 1.90618 1.91948 Beta virt. eigenvalues -- 1.92333 1.93340 1.93759 1.94508 1.95147 Beta virt. eigenvalues -- 1.96857 1.97681 1.98834 1.99459 2.00361 Beta virt. eigenvalues -- 2.01366 2.01680 2.02586 2.03531 2.04028 Beta virt. eigenvalues -- 2.05162 2.06837 2.07228 2.07920 2.08725 Beta virt. eigenvalues -- 2.09969 2.10614 2.11450 2.12079 2.12843 Beta virt. eigenvalues -- 2.13564 2.15437 2.16195 2.16537 2.17505 Beta virt. eigenvalues -- 2.18288 2.18724 2.19865 2.21397 2.22022 Beta virt. eigenvalues -- 2.22878 2.23969 2.24510 2.25052 2.26171 Beta virt. eigenvalues -- 2.27117 2.28408 2.29225 2.31014 2.31515 Beta virt. eigenvalues -- 2.31901 2.33434 2.35964 2.38140 2.38539 Beta virt. eigenvalues -- 2.39631 2.40737 2.41659 2.42499 2.42655 Beta virt. eigenvalues -- 2.44649 2.46693 2.48408 2.48866 2.51255 Beta virt. eigenvalues -- 2.52478 2.54376 2.55982 2.56397 2.57608 Beta virt. eigenvalues -- 2.59181 2.60720 2.63414 2.66178 2.67302 Beta virt. eigenvalues -- 2.69596 2.71194 2.72683 2.75258 2.76731 Beta virt. eigenvalues -- 2.78161 2.81154 2.81518 2.82287 2.85598 Beta virt. eigenvalues -- 2.89383 2.92800 2.93194 2.93796 2.95358 Beta virt. eigenvalues -- 2.97802 2.98453 3.00842 3.01883 3.05469 Beta virt. eigenvalues -- 3.08249 3.09402 3.11065 3.12484 3.18534 Beta virt. eigenvalues -- 3.19532 3.22188 3.23183 3.24409 3.26558 Beta virt. eigenvalues -- 3.28089 3.30200 3.31869 3.32299 3.33210 Beta virt. eigenvalues -- 3.34667 3.36042 3.36297 3.38606 3.40100 Beta virt. eigenvalues -- 3.41441 3.42298 3.43656 3.44293 3.46412 Beta virt. eigenvalues -- 3.47437 3.48591 3.48968 3.51723 3.52103 Beta virt. eigenvalues -- 3.53399 3.53527 3.54545 3.55511 3.56597 Beta virt. eigenvalues -- 3.58112 3.59587 3.60085 3.61098 3.61709 Beta virt. eigenvalues -- 3.63364 3.64010 3.65523 3.66513 3.67751 Beta virt. eigenvalues -- 3.68610 3.69048 3.70366 3.72143 3.73197 Beta virt. eigenvalues -- 3.74083 3.75093 3.75684 3.77017 3.77851 Beta virt. eigenvalues -- 3.79021 3.79419 3.80872 3.81783 3.82729 Beta virt. eigenvalues -- 3.84072 3.84167 3.85628 3.86413 3.87554 Beta virt. eigenvalues -- 3.88896 3.91408 3.92052 3.94152 3.95222 Beta virt. eigenvalues -- 3.95455 3.96150 3.97430 3.99573 4.00410 Beta virt. eigenvalues -- 4.02220 4.02814 4.04346 4.05192 4.05749 Beta virt. eigenvalues -- 4.07498 4.08592 4.09424 4.10228 4.10819 Beta virt. eigenvalues -- 4.12854 4.13239 4.15320 4.16082 4.17341 Beta virt. eigenvalues -- 4.19436 4.20064 4.20520 4.22986 4.24035 Beta virt. eigenvalues -- 4.25146 4.26671 4.27783 4.30034 4.32581 Beta virt. eigenvalues -- 4.33745 4.34502 4.36024 4.36705 4.37996 Beta virt. eigenvalues -- 4.40044 4.41138 4.42295 4.43763 4.44345 Beta virt. eigenvalues -- 4.45889 4.47103 4.48640 4.49086 4.51867 Beta virt. eigenvalues -- 4.52786 4.54185 4.54953 4.56639 4.57600 Beta virt. eigenvalues -- 4.58685 4.59747 4.61645 4.63285 4.64903 Beta virt. eigenvalues -- 4.66196 4.67164 4.68081 4.68725 4.71137 Beta virt. eigenvalues -- 4.71938 4.73192 4.74640 4.75316 4.76507 Beta virt. eigenvalues -- 4.76637 4.79914 4.81363 4.83669 4.83881 Beta virt. eigenvalues -- 4.85535 4.86911 4.88255 4.90959 4.92802 Beta virt. eigenvalues -- 4.94209 4.95587 4.97820 4.99470 5.00411 Beta virt. eigenvalues -- 5.01804 5.03581 5.05291 5.07883 5.08639 Beta virt. eigenvalues -- 5.09803 5.10873 5.11537 5.13259 5.14361 Beta virt. eigenvalues -- 5.16554 5.16781 5.17366 5.18885 5.21155 Beta virt. eigenvalues -- 5.22274 5.23322 5.24695 5.25868 5.26454 Beta virt. eigenvalues -- 5.26770 5.28517 5.30307 5.32796 5.34211 Beta virt. eigenvalues -- 5.35082 5.35953 5.38193 5.40127 5.42299 Beta virt. eigenvalues -- 5.43199 5.44074 5.47612 5.49147 5.50579 Beta virt. eigenvalues -- 5.53121 5.54743 5.56727 5.59223 5.61117 Beta virt. eigenvalues -- 5.62488 5.63609 5.65425 5.69428 5.73512 Beta virt. eigenvalues -- 5.77769 5.79121 5.80962 5.82429 5.84681 Beta virt. eigenvalues -- 5.89015 5.91513 5.91864 5.92554 5.94387 Beta virt. eigenvalues -- 5.96496 5.98715 5.99679 6.02447 6.04823 Beta virt. eigenvalues -- 6.06741 6.10067 6.14562 6.20201 6.25127 Beta virt. eigenvalues -- 6.26206 6.29664 6.33078 6.38251 6.47784 Beta virt. eigenvalues -- 6.49575 6.50080 6.52783 6.54755 6.58865 Beta virt. eigenvalues -- 6.60635 6.63707 6.64956 6.67763 6.68444 Beta virt. eigenvalues -- 6.71853 6.73425 6.74640 6.75543 6.80191 Beta virt. eigenvalues -- 6.80863 6.81790 6.89387 6.94333 6.97957 Beta virt. eigenvalues -- 7.02364 7.07858 7.12003 7.15541 7.16119 Beta virt. eigenvalues -- 7.21137 7.25879 7.26957 7.32844 7.37817 Beta virt. eigenvalues -- 7.44300 7.53099 7.64009 7.76823 7.88921 Beta virt. eigenvalues -- 7.93965 8.25633 8.33777 13.09063 14.50028 Beta virt. eigenvalues -- 16.44460 17.16304 17.29225 17.58617 17.64057 Beta virt. eigenvalues -- 18.33601 19.21052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402459 0.475210 0.009117 -0.014031 -0.024808 -0.041184 2 C 0.475210 6.881352 0.474451 0.413215 -0.297446 -0.094047 3 H 0.009117 0.474451 0.364041 0.008831 -0.022376 -0.039327 4 H -0.014031 0.413215 0.008831 0.370118 -0.043565 0.013605 5 C -0.024808 -0.297446 -0.022376 -0.043565 5.636208 -0.488006 6 C -0.041184 -0.094047 -0.039327 0.013605 -0.488006 6.619787 7 H -0.018076 -0.009905 0.001976 0.003507 -0.088787 0.421726 8 H -0.024829 -0.147869 -0.025702 -0.001707 -0.154823 0.543443 9 C 0.006066 0.024618 0.012716 -0.000501 0.234636 -0.293233 10 H -0.000323 -0.004767 0.000710 -0.000638 -0.020497 -0.015882 11 H 0.000734 0.008823 0.001273 0.000458 0.007876 -0.125364 12 C 0.000795 0.006175 0.002138 -0.000021 -0.033425 0.082276 13 H -0.000673 -0.003383 0.000104 -0.000126 0.003306 -0.022629 14 H -0.000062 0.001339 0.000055 -0.000049 -0.003865 0.018380 15 C -0.003605 -0.112458 -0.027041 -0.024209 -0.274730 0.021106 16 H -0.001445 -0.042293 -0.011760 -0.000907 -0.007355 0.022798 17 H 0.001456 0.014245 0.002644 -0.002600 -0.057825 -0.073713 18 H -0.002428 -0.034913 -0.005108 -0.005715 -0.080657 0.022448 19 O 0.014337 0.050112 -0.001713 -0.002330 -0.468329 0.087632 20 H 0.005777 -0.025751 -0.002745 -0.002730 0.035563 -0.019572 21 O -0.000001 0.000538 0.000108 0.000046 0.004965 -0.013741 22 O -0.000043 -0.000599 0.000007 -0.000046 0.003188 -0.011823 7 8 9 10 11 12 1 H -0.018076 -0.024829 0.006066 -0.000323 0.000734 0.000795 2 C -0.009905 -0.147869 0.024618 -0.004767 0.008823 0.006175 3 H 0.001976 -0.025702 0.012716 0.000710 0.001273 0.002138 4 H 0.003507 -0.001707 -0.000501 -0.000638 0.000458 -0.000021 5 C -0.088787 -0.154823 0.234636 -0.020497 0.007876 -0.033425 6 C 0.421726 0.543443 -0.293233 -0.015882 -0.125364 0.082276 7 H 0.568722 -0.025523 -0.109242 0.005631 -0.046155 0.008019 8 H -0.025523 0.645568 -0.194887 0.003109 -0.024142 -0.019092 9 C -0.109242 -0.194887 6.047901 0.364661 0.477957 -0.073921 10 H 0.005631 0.003109 0.364661 0.569145 -0.049719 0.025987 11 H -0.046155 -0.024142 0.477957 -0.049719 0.602690 -0.058830 12 C 0.008019 -0.019092 -0.073921 0.025987 -0.058830 5.695848 13 H 0.005295 0.000147 0.025069 -0.009041 0.002835 0.273162 14 H 0.002883 -0.010759 0.011642 0.012780 -0.028059 0.359021 15 C -0.018589 0.067682 -0.090366 0.023356 0.000002 -0.002735 16 H -0.001043 0.011888 -0.010764 -0.003117 -0.000986 -0.000403 17 H -0.007589 -0.003181 0.003608 0.000812 0.002283 0.001756 18 H 0.000024 0.005384 0.000529 0.002988 -0.000669 -0.003078 19 O 0.019140 0.015511 -0.060131 0.005078 -0.000890 -0.005542 20 H -0.000983 0.001340 0.007213 0.000601 0.000292 -0.005166 21 O -0.000044 -0.000199 0.022613 -0.014484 -0.002767 -0.050713 22 O 0.001690 0.001282 0.059523 -0.014598 -0.034610 -0.079976 13 14 15 16 17 18 1 H -0.000673 -0.000062 -0.003605 -0.001445 0.001456 -0.002428 2 C -0.003383 0.001339 -0.112458 -0.042293 0.014245 -0.034913 3 H 0.000104 0.000055 -0.027041 -0.011760 0.002644 -0.005108 4 H -0.000126 -0.000049 -0.024209 -0.000907 -0.002600 -0.005715 5 C 0.003306 -0.003865 -0.274730 -0.007355 -0.057825 -0.080657 6 C -0.022629 0.018380 0.021106 0.022798 -0.073713 0.022448 7 H 0.005295 0.002883 -0.018589 -0.001043 -0.007589 0.000024 8 H 0.000147 -0.010759 0.067682 0.011888 -0.003181 0.005384 9 C 0.025069 0.011642 -0.090366 -0.010764 0.003608 0.000529 10 H -0.009041 0.012780 0.023356 -0.003117 0.000812 0.002988 11 H 0.002835 -0.028059 0.000002 -0.000986 0.002283 -0.000669 12 C 0.273162 0.359021 -0.002735 -0.000403 0.001756 -0.003078 13 H 0.419826 -0.046521 0.001173 -0.000596 -0.001307 -0.000749 14 H -0.046521 0.419505 -0.001812 0.000005 0.001622 -0.000122 15 C 0.001173 -0.001812 6.446608 0.390259 0.393675 0.475323 16 H -0.000596 0.000005 0.390259 0.357756 -0.031184 0.020918 17 H -0.001307 0.001622 0.393675 -0.031184 0.441278 -0.014134 18 H -0.000749 -0.000122 0.475323 0.020918 -0.014134 0.376664 19 O 0.012040 -0.004996 0.085450 -0.001906 0.024795 -0.001644 20 H 0.002087 -0.000339 0.010706 -0.000850 0.011557 -0.002085 21 O 0.060139 -0.067796 -0.000707 -0.000252 -0.003356 0.000037 22 O -0.005872 0.028948 -0.002077 -0.000010 0.000225 -0.000062 19 20 21 22 1 H 0.014337 0.005777 -0.000001 -0.000043 2 C 0.050112 -0.025751 0.000538 -0.000599 3 H -0.001713 -0.002745 0.000108 0.000007 4 H -0.002330 -0.002730 0.000046 -0.000046 5 C -0.468329 0.035563 0.004965 0.003188 6 C 0.087632 -0.019572 -0.013741 -0.011823 7 H 0.019140 -0.000983 -0.000044 0.001690 8 H 0.015511 0.001340 -0.000199 0.001282 9 C -0.060131 0.007213 0.022613 0.059523 10 H 0.005078 0.000601 -0.014484 -0.014598 11 H -0.000890 0.000292 -0.002767 -0.034610 12 C -0.005542 -0.005166 -0.050713 -0.079976 13 H 0.012040 0.002087 0.060139 -0.005872 14 H -0.004996 -0.000339 -0.067796 0.028948 15 C 0.085450 0.010706 -0.000707 -0.002077 16 H -0.001906 -0.000850 -0.000252 -0.000010 17 H 0.024795 0.011557 -0.003356 0.000225 18 H -0.001644 -0.002085 0.000037 -0.000062 19 O 8.765784 0.178724 0.005170 -0.001321 20 H 0.178724 0.728188 -0.000640 0.000117 21 O 0.005170 -0.000640 8.527874 -0.222677 22 O -0.001321 0.000117 -0.222677 8.622320 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001353 -0.001062 -0.001136 0.000354 -0.000289 -0.000272 2 C -0.001062 -0.002423 -0.000992 0.000470 -0.001818 0.006231 3 H -0.001136 -0.000992 0.000849 -0.000156 0.000338 0.001195 4 H 0.000354 0.000470 -0.000156 0.000273 -0.000832 0.000284 5 C -0.000289 -0.001818 0.000338 -0.000832 0.004263 0.013697 6 C -0.000272 0.006231 0.001195 0.000284 0.013697 -0.035244 7 H -0.000676 0.001032 0.000704 -0.000083 -0.000742 0.007526 8 H 0.001657 0.002425 0.000220 0.000026 0.001649 -0.021843 9 C -0.000004 -0.007034 -0.002831 0.000415 -0.011161 0.039429 10 H 0.000002 -0.001742 -0.000158 -0.000086 -0.009576 -0.010137 11 H -0.000006 -0.000430 -0.000113 0.000007 -0.001178 0.007333 12 C -0.000112 -0.000146 0.000234 -0.000096 -0.001602 0.010542 13 H 0.000015 0.000503 0.000134 -0.000037 0.000697 -0.006320 14 H -0.000043 -0.000092 -0.000011 0.000009 0.001357 -0.001900 15 C -0.000050 0.003477 0.001319 -0.000519 0.002688 -0.008097 16 H -0.000009 0.001498 0.000653 -0.000090 0.003282 -0.003703 17 H -0.000038 0.000266 0.000104 -0.000019 0.001238 -0.001170 18 H -0.000049 -0.000818 -0.000340 0.000027 -0.001966 0.000901 19 O -0.000067 0.000918 0.000371 -0.000251 0.001122 0.000532 20 H 0.000349 -0.000055 -0.000247 0.000261 -0.000971 -0.000769 21 O -0.000003 -0.000153 -0.000008 0.000003 -0.001388 0.001224 22 O 0.000011 0.000129 -0.000024 0.000009 0.000117 0.004309 7 8 9 10 11 12 1 H -0.000676 0.001657 -0.000004 0.000002 -0.000006 -0.000112 2 C 0.001032 0.002425 -0.007034 -0.001742 -0.000430 -0.000146 3 H 0.000704 0.000220 -0.002831 -0.000158 -0.000113 0.000234 4 H -0.000083 0.000026 0.000415 -0.000086 0.000007 -0.000096 5 C -0.000742 0.001649 -0.011161 -0.009576 -0.001178 -0.001602 6 C 0.007526 -0.021843 0.039429 -0.010137 0.007333 0.010542 7 H 0.004686 -0.002086 -0.007046 -0.001844 -0.002096 0.000365 8 H -0.002086 -0.006625 0.022466 0.004636 0.002967 0.002578 9 C -0.007046 0.022466 0.015707 -0.031249 -0.006390 -0.010286 10 H -0.001844 0.004636 -0.031249 0.062825 -0.006970 -0.001079 11 H -0.002096 0.002967 -0.006390 -0.006970 0.001161 0.000828 12 C 0.000365 0.002578 -0.010286 -0.001079 0.000828 -0.020527 13 H -0.000180 -0.001113 0.004237 0.001674 0.001436 0.004428 14 H 0.000802 -0.000997 0.004119 -0.004338 -0.000626 0.001923 15 C 0.000301 -0.003458 0.006331 -0.000284 0.000784 0.000376 16 H 0.000335 -0.001082 0.002418 -0.000293 0.000182 -0.000277 17 H 0.000554 -0.000319 0.001011 -0.002047 -0.000015 0.000118 18 H 0.000230 0.000106 -0.001117 -0.000561 -0.000044 -0.000010 19 O -0.000018 -0.001617 0.001254 -0.001619 0.000358 0.000395 20 H -0.000269 0.000721 0.000995 0.000677 0.000009 -0.000264 21 O -0.000265 0.000147 -0.013884 0.022536 -0.005389 -0.015476 22 O 0.000265 -0.000020 -0.003167 -0.012591 0.008243 0.013858 13 14 15 16 17 18 1 H 0.000015 -0.000043 -0.000050 -0.000009 -0.000038 -0.000049 2 C 0.000503 -0.000092 0.003477 0.001498 0.000266 -0.000818 3 H 0.000134 -0.000011 0.001319 0.000653 0.000104 -0.000340 4 H -0.000037 0.000009 -0.000519 -0.000090 -0.000019 0.000027 5 C 0.000697 0.001357 0.002688 0.003282 0.001238 -0.001966 6 C -0.006320 -0.001900 -0.008097 -0.003703 -0.001170 0.000901 7 H -0.000180 0.000802 0.000301 0.000335 0.000554 0.000230 8 H -0.001113 -0.000997 -0.003458 -0.001082 -0.000319 0.000106 9 C 0.004237 0.004119 0.006331 0.002418 0.001011 -0.001117 10 H 0.001674 -0.004338 -0.000284 -0.000293 -0.002047 -0.000561 11 H 0.001436 -0.000626 0.000784 0.000182 -0.000015 -0.000044 12 C 0.004428 0.001923 0.000376 -0.000277 0.000118 -0.000010 13 H -0.000008 0.001271 -0.001193 -0.000274 -0.000258 0.000022 14 H 0.001271 -0.000461 0.000040 0.000066 -0.000068 0.000016 15 C -0.001193 0.000040 -0.001555 -0.001953 0.000629 0.002079 16 H -0.000274 0.000066 -0.001953 -0.001361 -0.000065 0.000936 17 H -0.000258 -0.000068 0.000629 -0.000065 0.000253 -0.000466 18 H 0.000022 0.000016 0.002079 0.000936 -0.000466 0.000514 19 O -0.001413 0.000761 -0.000330 -0.000203 0.000771 0.000733 20 H 0.000492 -0.000394 -0.000713 -0.000099 -0.000512 -0.000226 21 O -0.000952 0.001379 0.000469 0.000004 -0.000072 0.000007 22 O 0.000865 -0.005992 0.000070 0.000070 0.000097 -0.000003 19 20 21 22 1 H -0.000067 0.000349 -0.000003 0.000011 2 C 0.000918 -0.000055 -0.000153 0.000129 3 H 0.000371 -0.000247 -0.000008 -0.000024 4 H -0.000251 0.000261 0.000003 0.000009 5 C 0.001122 -0.000971 -0.001388 0.000117 6 C 0.000532 -0.000769 0.001224 0.004309 7 H -0.000018 -0.000269 -0.000265 0.000265 8 H -0.001617 0.000721 0.000147 -0.000020 9 C 0.001254 0.000995 -0.013884 -0.003167 10 H -0.001619 0.000677 0.022536 -0.012591 11 H 0.000358 0.000009 -0.005389 0.008243 12 C 0.000395 -0.000264 -0.015476 0.013858 13 H -0.001413 0.000492 -0.000952 0.000865 14 H 0.000761 -0.000394 0.001379 -0.005992 15 C -0.000330 -0.000713 0.000469 0.000070 16 H -0.000203 -0.000099 0.000004 0.000070 17 H 0.000771 -0.000512 -0.000072 0.000097 18 H 0.000733 -0.000226 0.000007 -0.000003 19 O -0.000652 -0.000974 -0.000155 0.000113 20 H -0.000974 0.002072 0.000001 -0.000008 21 O -0.000155 0.000001 0.451196 -0.149836 22 O 0.000113 -0.000008 -0.149836 0.850139 Mulliken charges and spin densities: 1 2 1 H 0.215556 -0.000075 2 C -1.576648 0.000184 3 H 0.257599 0.000106 4 H 0.289394 -0.000032 5 C 2.140754 -0.001074 6 C -0.614682 0.003746 7 H 0.287322 0.001495 8 H 0.337359 0.000438 9 C -0.465709 0.004213 10 H 0.118207 0.007774 11 H 0.266967 0.000052 12 C -0.122275 -0.014233 13 H 0.285715 0.004026 14 H 0.308200 -0.003181 15 C -1.357012 0.000413 16 H 0.311246 0.000034 17 H 0.294934 -0.000008 18 H 0.247049 -0.000027 19 O -0.714973 0.000028 20 H 0.078696 0.000075 21 O -0.244114 0.289386 22 O -0.343584 0.706656 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.814099 0.000184 5 C 2.140754 -0.001074 6 C 0.009999 0.005679 9 C -0.080534 0.012040 12 C 0.471640 -0.013387 15 C -0.503784 0.000413 19 O -0.636277 0.000104 21 O -0.244114 0.289386 22 O -0.343584 0.706656 Electronic spatial extent (au): = 1740.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7254 Y= -0.0848 Z= 0.3755 Tot= 4.7410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1328 YY= -53.6197 ZZ= -56.0833 XY= 1.0858 XZ= -1.0084 YZ= 0.5360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5209 YY= 4.9922 ZZ= 2.5286 XY= 1.0858 XZ= -1.0084 YZ= 0.5360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.5648 YYY= -10.5240 ZZZ= -3.1001 XYY= -1.7946 XXY= -11.9786 XXZ= -4.9995 XZZ= 7.7624 YZZ= -0.4664 YYZ= -1.6928 XYZ= -0.4143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.1833 YYYY= -247.7442 ZZZZ= -255.5213 XXXY= 18.5670 XXXZ= 0.9248 YYYX= 20.3730 YYYZ= 12.6885 ZZZX= 2.6509 ZZZY= 1.6446 XXYY= -305.2683 XXZZ= -319.8990 YYZZ= -85.2950 XXYZ= 14.4580 YYXZ= 4.9231 ZZXY= -0.4944 N-N= 4.850439495468D+02 E-N=-2.050104678894D+03 KE= 4.590179889585D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00013 0.00005 0.00004 2 C(13) -0.00006 -0.07084 -0.02528 -0.02363 3 H(1) 0.00000 0.02220 0.00792 0.00741 4 H(1) -0.00001 -0.02321 -0.00828 -0.00774 5 C(13) 0.00026 0.28957 0.10333 0.09659 6 C(13) -0.00060 -0.67559 -0.24107 -0.22535 7 H(1) 0.00035 1.55070 0.55333 0.51726 8 H(1) -0.00001 -0.03505 -0.01251 -0.01169 9 C(13) 0.00573 6.44595 2.30007 2.15014 10 H(1) -0.00020 -0.89759 -0.32028 -0.29940 11 H(1) -0.00024 -1.06285 -0.37925 -0.35453 12 C(13) -0.01022 -11.48781 -4.09913 -3.83192 13 H(1) 0.00034 1.49842 0.53468 0.49982 14 H(1) 0.00299 13.35181 4.76426 4.45369 15 C(13) -0.00001 -0.01434 -0.00512 -0.00478 16 H(1) 0.00000 -0.00111 -0.00040 -0.00037 17 H(1) 0.00000 -0.00404 -0.00144 -0.00135 18 H(1) 0.00000 0.00061 0.00022 0.00020 19 O(17) 0.00007 -0.04216 -0.01504 -0.01406 20 H(1) 0.00001 0.02900 0.01035 0.00967 21 O(17) 0.04132 -25.04929 -8.93821 -8.35554 22 O(17) 0.03843 -23.29629 -8.31270 -7.77081 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000935 -0.000511 -0.000423 2 Atom 0.001043 -0.000505 -0.000538 3 Atom 0.000870 -0.000404 -0.000465 4 Atom 0.000777 -0.000391 -0.000386 5 Atom 0.002388 -0.001169 -0.001219 6 Atom 0.003655 -0.001226 -0.002429 7 Atom 0.001995 -0.000691 -0.001304 8 Atom 0.002617 -0.001383 -0.001234 9 Atom 0.000428 0.013478 -0.013906 10 Atom 0.004617 -0.004701 0.000084 11 Atom 0.008470 0.000096 -0.008566 12 Atom 0.015709 -0.005748 -0.009961 13 Atom 0.010578 -0.004068 -0.006510 14 Atom 0.008383 -0.008224 -0.000158 15 Atom 0.001538 -0.000845 -0.000693 16 Atom 0.001125 -0.000682 -0.000443 17 Atom 0.001820 -0.001089 -0.000731 18 Atom 0.000960 -0.000488 -0.000472 19 Atom 0.001844 -0.000892 -0.000953 20 Atom 0.001262 -0.000547 -0.000715 21 Atom -0.615391 -0.198304 0.813696 22 Atom -1.198757 -0.285477 1.484234 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000187 0.000412 -0.000046 2 Atom -0.000101 0.000155 0.000011 3 Atom -0.000262 0.000023 -0.000002 4 Atom 0.000040 0.000106 0.000005 5 Atom 0.000153 -0.000016 -0.000065 6 Atom -0.002251 0.000628 -0.000552 7 Atom -0.001530 -0.000193 0.000219 8 Atom -0.001523 0.001435 -0.000476 9 Atom -0.013842 -0.005197 0.010237 10 Atom -0.002132 -0.006030 0.001264 11 Atom -0.008672 -0.003196 0.001426 12 Atom 0.000397 0.006256 0.000161 13 Atom 0.009155 0.002758 0.001902 14 Atom 0.001707 0.013307 -0.000003 15 Atom 0.000231 -0.000670 -0.000072 16 Atom -0.000116 -0.000698 0.000035 17 Atom 0.000669 -0.001317 -0.000303 18 Atom 0.000296 -0.000364 -0.000072 19 Atom 0.001224 0.000529 0.000157 20 Atom 0.000683 0.000334 0.000119 21 Atom -0.338631 -0.484763 1.038413 22 Atom -0.637128 -0.961482 1.916670 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.290 -0.103 -0.097 -0.2851 -0.5906 0.7550 1 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 -0.0666 0.7979 0.5990 Bcc 0.0011 0.573 0.204 0.191 0.9562 -0.1205 0.2668 Baa -0.0006 -0.075 -0.027 -0.025 -0.1127 -0.3778 0.9190 2 C(13) Bbb -0.0005 -0.068 -0.024 -0.023 0.0220 0.9237 0.3824 Bcc 0.0011 0.143 0.051 0.048 0.9934 -0.0633 0.0958 Baa -0.0005 -0.249 -0.089 -0.083 -0.0648 -0.2456 0.9672 3 H(1) Bbb -0.0005 -0.243 -0.087 -0.081 0.1834 0.9498 0.2535 Bcc 0.0009 0.492 0.175 0.164 0.9809 -0.1938 0.0165 Baa -0.0004 -0.211 -0.075 -0.070 -0.0636 -0.4678 0.8815 4 H(1) Bbb -0.0004 -0.209 -0.075 -0.070 -0.0723 0.8832 0.4635 Bcc 0.0008 0.420 0.150 0.140 0.9953 0.0343 0.0900 Baa -0.0013 -0.170 -0.061 -0.057 -0.0207 0.5819 0.8130 5 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.0381 0.8121 -0.5823 Bcc 0.0024 0.321 0.115 0.107 0.9991 0.0430 -0.0053 Baa -0.0027 -0.357 -0.127 -0.119 0.0754 0.4587 0.8854 6 C(13) Bbb -0.0020 -0.263 -0.094 -0.088 0.3751 0.8097 -0.4514 Bcc 0.0046 0.620 0.221 0.207 0.9239 -0.3661 0.1110 Baa -0.0015 -0.788 -0.281 -0.263 0.2911 0.7373 -0.6096 7 H(1) Bbb -0.0012 -0.656 -0.234 -0.219 0.3009 0.5343 0.7899 Bcc 0.0027 1.444 0.515 0.482 0.9081 -0.4134 -0.0663 Baa -0.0019 -1.012 -0.361 -0.338 0.3296 0.9434 -0.0357 8 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 -0.2706 0.1306 0.9538 Bcc 0.0036 1.923 0.686 0.641 0.9045 -0.3047 0.2983 Baa -0.0173 -2.327 -0.830 -0.776 0.0495 -0.2948 0.9543 9 C(13) Bbb -0.0082 -1.104 -0.394 -0.368 0.8607 0.4974 0.1090 Bcc 0.0256 3.431 1.224 1.144 -0.5068 0.8159 0.2783 Baa -0.0052 -2.757 -0.984 -0.920 0.2312 0.9724 0.0313 10 H(1) Bbb -0.0041 -2.168 -0.774 -0.723 0.5378 -0.1545 0.8288 Bcc 0.0092 4.925 1.757 1.643 0.8108 -0.1748 -0.5586 Baa -0.0092 -4.882 -1.742 -1.629 0.1922 0.0290 0.9809 11 H(1) Bbb -0.0053 -2.820 -1.006 -0.941 0.5082 0.8521 -0.1247 Bcc 0.0144 7.702 2.748 2.569 0.8395 -0.5225 -0.1490 Baa -0.0114 -1.530 -0.546 -0.510 -0.2246 -0.0119 0.9744 12 C(13) Bbb -0.0058 -0.772 -0.276 -0.258 -0.0207 0.9998 0.0075 Bcc 0.0172 2.303 0.822 0.768 0.9742 0.0184 0.2248 Baa -0.0086 -4.605 -1.643 -1.536 -0.3753 0.8775 -0.2986 13 H(1) Bbb -0.0068 -3.653 -1.303 -1.218 -0.2595 0.2098 0.9427 Bcc 0.0155 8.258 2.947 2.754 0.8898 0.4313 0.1489 Baa -0.0104 -5.525 -1.971 -1.843 -0.5466 0.4386 0.7134 14 H(1) Bbb -0.0078 -4.164 -1.486 -1.389 0.2202 0.8972 -0.3829 Bcc 0.0182 9.689 3.457 3.232 0.8080 0.0522 0.5869 Baa -0.0009 -0.118 -0.042 -0.039 0.2013 0.4360 0.8771 15 C(13) Bbb -0.0009 -0.116 -0.041 -0.039 -0.1975 0.8951 -0.3996 Bcc 0.0017 0.234 0.084 0.078 0.9594 0.0928 -0.2664 Baa -0.0007 -0.380 -0.136 -0.127 0.3528 0.3388 0.8722 16 H(1) Bbb -0.0007 -0.366 -0.131 -0.122 -0.0698 0.9391 -0.3365 Bcc 0.0014 0.746 0.266 0.249 0.9331 -0.0579 -0.3550 Baa -0.0013 -0.691 -0.247 -0.230 0.3174 0.2959 0.9010 17 H(1) Bbb -0.0012 -0.657 -0.235 -0.219 -0.2927 0.9343 -0.2037 Bcc 0.0025 1.348 0.481 0.450 0.9020 0.1990 -0.3831 Baa -0.0006 -0.299 -0.107 -0.100 0.2181 0.0761 0.9729 18 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 -0.2003 0.9792 -0.0316 Bcc 0.0011 0.590 0.210 0.197 0.9551 0.1880 -0.2289 Baa -0.0014 0.099 0.035 0.033 -0.3716 0.9197 0.1264 19 O(17) Bbb -0.0010 0.075 0.027 0.025 -0.1047 -0.1768 0.9787 Bcc 0.0024 -0.174 -0.062 -0.058 0.9225 0.3505 0.1620 Baa -0.0008 -0.416 -0.148 -0.139 -0.1851 0.8189 -0.5432 20 H(1) Bbb -0.0008 -0.409 -0.146 -0.136 -0.2976 0.4801 0.8252 Bcc 0.0015 0.825 0.294 0.275 0.9366 0.3144 0.1548 Baa -0.8574 62.039 22.137 20.694 0.3117 0.8449 -0.4346 21 O(17) Bbb -0.7616 55.107 19.663 18.382 0.9152 -0.1440 0.3765 Bcc 1.6189 -117.146 -41.801 -39.076 -0.2556 0.5151 0.8181 Baa -1.5306 110.751 39.519 36.943 0.7005 0.6820 -0.2102 22 O(17) Bbb -1.4947 108.159 38.594 36.078 0.6632 -0.5135 0.5445 Bcc 3.0253 -218.910 -78.113 -73.020 -0.2634 0.5208 0.8120 --------------------------------------------------------------------------------- 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 0.000015675 -0.000921648 0.003015367 2 6 0.001386921 -0.000460037 0.000818542 3 1 0.001503150 -0.002487517 -0.001246776 4 1 0.002693952 0.001694820 0.000233517 5 6 0.001857236 -0.003901515 -0.002417033 6 6 -0.000295211 -0.001170306 0.000611885 7 1 0.000922900 -0.002758474 -0.001303295 8 1 -0.000256478 -0.001070452 0.002901097 9 6 -0.000803538 -0.000879152 -0.000991328 10 1 -0.000110757 0.000572547 -0.003157031 11 1 -0.001994426 -0.002641189 -0.000116978 12 6 0.005283631 0.001214903 0.002877826 13 1 0.000783252 0.002869338 -0.000060686 14 1 -0.000828272 -0.000320222 0.002765172 15 6 0.000290045 0.000747871 -0.001513582 16 1 0.000908968 -0.002014629 -0.002342616 17 1 -0.001859687 0.001408169 -0.001653246 18 1 0.002344452 0.002081849 -0.000764752 19 8 -0.008497675 0.001252339 0.004094179 20 1 0.005909014 0.006488441 0.000844604 21 8 0.004571548 0.015389378 -0.007796324 22 8 -0.013824701 -0.015094511 0.005201459 ------------------------------------------------------------------- Cartesian Forces: Max 0.015389378 RMS 0.004123849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021065960 RMS 0.003153555 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00248 0.00280 0.00284 0.00428 Eigenvalues --- 0.00823 0.01080 0.02962 0.03323 0.04285 Eigenvalues --- 0.04644 0.04802 0.05046 0.05314 0.05413 Eigenvalues --- 0.05466 0.05543 0.05549 0.05871 0.06508 Eigenvalues --- 0.08622 0.09168 0.11633 0.12429 0.12797 Eigenvalues --- 0.13723 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.21954 0.22024 0.22028 0.25000 0.28330 Eigenvalues --- 0.28593 0.28807 0.28838 0.29835 0.33958 Eigenvalues --- 0.34021 0.34057 0.34057 0.34124 0.34125 Eigenvalues --- 0.34175 0.34211 0.34314 0.34452 0.34458 Eigenvalues --- 0.34842 0.36266 0.38741 0.54010 0.60877 RFO step: Lambda=-2.85587879D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05157742 RMS(Int)= 0.00047199 Iteration 2 RMS(Cart)= 0.00079973 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06803 -0.00311 0.00000 -0.00899 -0.00899 2.05904 R2 2.06976 -0.00310 0.00000 -0.00900 -0.00900 2.06077 R3 2.07294 -0.00312 0.00000 -0.00910 -0.00910 2.06384 R4 2.90408 -0.00663 0.00000 -0.02278 -0.02278 2.88130 R5 2.91423 -0.00750 0.00000 -0.02620 -0.02620 2.88804 R6 2.90342 -0.00684 0.00000 -0.02347 -0.02347 2.87994 R7 2.73301 -0.00953 0.00000 -0.02442 -0.02442 2.70859 R8 2.07235 -0.00318 0.00000 -0.00926 -0.00926 2.06309 R9 2.07401 -0.00308 0.00000 -0.00900 -0.00900 2.06501 R10 2.90860 -0.00695 0.00000 -0.02407 -0.02407 2.88453 R11 2.07120 -0.00318 0.00000 -0.00924 -0.00924 2.06195 R12 2.07121 -0.00330 0.00000 -0.00959 -0.00959 2.06161 R13 2.88294 -0.00635 0.00000 -0.02109 -0.02109 2.86185 R14 2.05932 -0.00292 0.00000 -0.00832 -0.00832 2.05099 R15 2.06574 -0.00283 0.00000 -0.00815 -0.00815 2.05759 R16 2.76968 -0.00954 0.00000 -0.02609 -0.02609 2.74359 R17 2.07035 -0.00314 0.00000 -0.00913 -0.00913 2.06123 R18 2.06564 -0.00277 0.00000 -0.00797 -0.00797 2.05767 R19 2.07234 -0.00316 0.00000 -0.00921 -0.00921 2.06313 R20 1.82722 -0.00876 0.00000 -0.01613 -0.01613 1.81109 R21 2.50253 -0.02107 0.00000 -0.03444 -0.03444 2.46809 A1 1.89523 0.00053 0.00000 0.00305 0.00304 1.89827 A2 1.88881 0.00062 0.00000 0.00405 0.00405 1.89286 A3 1.92775 -0.00044 0.00000 -0.00267 -0.00268 1.92507 A4 1.87733 0.00068 0.00000 0.00414 0.00413 1.88146 A5 1.94171 -0.00062 0.00000 -0.00394 -0.00395 1.93776 A6 1.93131 -0.00069 0.00000 -0.00412 -0.00413 1.92718 A7 1.90865 0.00005 0.00000 -0.00058 -0.00059 1.90806 A8 1.92669 0.00039 0.00000 0.00101 0.00100 1.92770 A9 1.90489 -0.00018 0.00000 0.00147 0.00147 1.90636 A10 1.96430 -0.00074 0.00000 -0.00673 -0.00673 1.95757 A11 1.84566 0.00044 0.00000 0.00404 0.00404 1.84970 A12 1.91134 0.00005 0.00000 0.00109 0.00110 1.91244 A13 1.87281 0.00096 0.00000 0.00334 0.00332 1.87613 A14 1.87656 0.00060 0.00000 0.00115 0.00116 1.87771 A15 2.06082 -0.00282 0.00000 -0.01431 -0.01432 2.04650 A16 1.85762 -0.00024 0.00000 0.00514 0.00512 1.86274 A17 1.88197 0.00059 0.00000 0.00104 0.00102 1.88299 A18 1.90421 0.00109 0.00000 0.00543 0.00542 1.90962 A19 1.93644 0.00043 0.00000 -0.00074 -0.00077 1.93567 A20 1.88408 0.00029 0.00000 0.00185 0.00186 1.88594 A21 1.99809 -0.00159 0.00000 -0.00858 -0.00860 1.98949 A22 1.86081 -0.00006 0.00000 0.00464 0.00464 1.86545 A23 1.90785 0.00034 0.00000 -0.00128 -0.00131 1.90654 A24 1.87026 0.00069 0.00000 0.00534 0.00535 1.87561 A25 1.97440 -0.00026 0.00000 -0.00294 -0.00295 1.97145 A26 1.95783 -0.00040 0.00000 -0.00402 -0.00403 1.95381 A27 1.92300 -0.00062 0.00000 -0.00251 -0.00251 1.92049 A28 1.91533 0.00023 0.00000 0.00150 0.00148 1.91682 A29 1.81421 0.00053 0.00000 0.00426 0.00426 1.81847 A30 1.87103 0.00063 0.00000 0.00475 0.00474 1.87577 A31 1.94057 -0.00068 0.00000 -0.00429 -0.00430 1.93627 A32 1.94105 -0.00074 0.00000 -0.00479 -0.00480 1.93625 A33 1.92642 -0.00059 0.00000 -0.00322 -0.00323 1.92319 A34 1.89371 0.00068 0.00000 0.00350 0.00349 1.89720 A35 1.87845 0.00071 0.00000 0.00490 0.00489 1.88334 A36 1.88144 0.00071 0.00000 0.00457 0.00457 1.88600 A37 1.89934 -0.00182 0.00000 -0.01116 -0.01116 1.88819 A38 1.95290 -0.00373 0.00000 -0.01473 -0.01473 1.93817 D1 0.99491 0.00034 0.00000 0.00417 0.00417 0.99908 D2 -3.11805 -0.00030 0.00000 -0.00406 -0.00406 -3.12212 D3 -1.01647 -0.00011 0.00000 -0.00115 -0.00115 -1.01761 D4 -1.11116 0.00037 0.00000 0.00473 0.00474 -1.10642 D5 1.05906 -0.00027 0.00000 -0.00349 -0.00349 1.05557 D6 -3.12254 -0.00008 0.00000 -0.00058 -0.00058 -3.12311 D7 3.08612 0.00038 0.00000 0.00483 0.00483 3.09095 D8 -1.02685 -0.00026 0.00000 -0.00339 -0.00340 -1.03024 D9 1.07474 -0.00007 0.00000 -0.00048 -0.00048 1.07426 D10 0.99887 0.00005 0.00000 -0.04209 -0.04208 0.95679 D11 -0.99336 -0.00042 0.00000 -0.05020 -0.05019 -1.04356 D12 3.12785 -0.00034 0.00000 -0.04797 -0.04797 3.07988 D13 -1.14918 0.00003 0.00000 -0.03833 -0.03833 -1.18751 D14 -3.14141 -0.00045 0.00000 -0.04644 -0.04644 3.09533 D15 0.97980 -0.00036 0.00000 -0.04421 -0.04422 0.93558 D16 3.04788 0.00010 0.00000 -0.03847 -0.03846 3.00942 D17 1.05565 -0.00038 0.00000 -0.04658 -0.04657 1.00908 D18 -1.10632 -0.00029 0.00000 -0.04435 -0.04435 -1.15067 D19 -1.12144 0.00001 0.00000 -0.00008 -0.00007 -1.12151 D20 3.04933 0.00011 0.00000 0.00169 0.00169 3.05102 D21 0.96192 0.00008 0.00000 0.00118 0.00118 0.96310 D22 1.01648 -0.00017 0.00000 -0.00484 -0.00483 1.01165 D23 -1.09594 -0.00006 0.00000 -0.00307 -0.00307 -1.09901 D24 3.09984 -0.00009 0.00000 -0.00358 -0.00358 3.09626 D25 3.06403 -0.00004 0.00000 -0.00323 -0.00322 3.06080 D26 0.95161 0.00006 0.00000 -0.00146 -0.00146 0.95015 D27 -1.13580 0.00003 0.00000 -0.00197 -0.00197 -1.13777 D28 -1.00724 -0.00012 0.00000 -0.00454 -0.00453 -1.01177 D29 -3.05877 -0.00033 0.00000 -0.00676 -0.00676 -3.06553 D30 1.10375 0.00027 0.00000 -0.00170 -0.00171 1.10204 D31 -0.96916 0.00005 0.00000 -0.02186 -0.02187 -0.99104 D32 -3.00214 -0.00028 0.00000 -0.02813 -0.02814 -3.03028 D33 1.20017 -0.00036 0.00000 -0.03082 -0.03082 1.16935 D34 1.15515 -0.00017 0.00000 -0.02666 -0.02666 1.12849 D35 -0.87783 -0.00050 0.00000 -0.03293 -0.03293 -0.91076 D36 -2.95870 -0.00058 0.00000 -0.03562 -0.03561 -2.99431 D37 -3.11730 0.00043 0.00000 -0.01723 -0.01722 -3.13452 D38 1.13291 0.00010 0.00000 -0.02350 -0.02349 1.10942 D39 -0.94796 0.00001 0.00000 -0.02619 -0.02618 -0.97414 D40 -1.23049 0.00011 0.00000 -0.00418 -0.00419 -1.23468 D41 0.94763 -0.00010 0.00000 -0.00773 -0.00774 0.93989 D42 3.03057 0.00001 0.00000 -0.00606 -0.00607 3.02451 D43 0.95396 -0.00023 0.00000 -0.01262 -0.01262 0.94135 D44 3.13208 -0.00045 0.00000 -0.01617 -0.01616 3.11592 D45 -1.06816 -0.00033 0.00000 -0.01450 -0.01449 -1.08265 D46 2.96408 0.00024 0.00000 -0.00497 -0.00497 2.95911 D47 -1.14099 0.00003 0.00000 -0.00852 -0.00851 -1.14950 D48 0.94196 0.00014 0.00000 -0.00685 -0.00684 0.93511 D49 -1.29342 0.00019 0.00000 0.01321 0.01321 -1.28021 D50 2.86931 0.00051 0.00000 0.01550 0.01552 2.88483 D51 0.84158 -0.00027 0.00000 0.00978 0.00977 0.85135 Item Value Threshold Converged? Maximum Force 0.021066 0.000450 NO RMS Force 0.003154 0.000300 NO Maximum Displacement 0.152014 0.001800 NO RMS Displacement 0.051584 0.001200 NO Predicted change in Energy=-1.476140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.817470 0.876695 -1.645375 2 6 0 -2.963497 0.564538 -0.611714 3 1 0 -3.301950 1.422967 -0.030540 4 1 0 -3.754158 -0.188444 -0.586410 5 6 0 -1.668364 -0.004732 -0.043095 6 6 0 -0.562261 1.043727 -0.156752 7 1 0 -0.918174 1.950944 0.335361 8 1 0 -0.444501 1.285922 -1.215802 9 6 0 0.798839 0.691174 0.437469 10 1 0 0.708195 0.437758 1.494895 11 1 0 1.433693 1.576334 0.377095 12 6 0 1.514066 -0.431257 -0.285082 13 1 0 1.049803 -1.399574 -0.127652 14 1 0 1.605919 -0.234863 -1.352107 15 6 0 -1.876002 -0.467836 1.393916 16 1 0 -2.118905 0.374017 2.043551 17 1 0 -0.982853 -0.958518 1.777527 18 1 0 -2.701781 -1.180195 1.444648 19 8 0 -1.246114 -1.112689 -0.848427 20 1 0 -1.949971 -1.763109 -0.854975 21 8 0 2.855940 -0.589319 0.246186 22 8 0 3.633339 0.384226 -0.145790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089597 0.000000 3 H 1.772237 1.090510 0.000000 4 H 1.770117 1.092138 1.763555 0.000000 5 C 2.159782 1.524718 2.169582 2.163210 0.000000 6 C 2.707373 2.490492 2.768691 3.448342 1.528282 7 H 2.946974 2.646209 2.468812 3.670075 2.128540 8 H 2.446014 2.688989 3.096553 3.677461 2.130463 9 C 4.177361 3.907940 4.191780 4.748877 2.608125 10 H 4.741759 4.234997 4.402142 4.963522 2.865177 11 H 4.759440 4.619173 4.755629 5.563864 3.507005 12 C 4.724758 4.598572 5.166909 5.282418 3.219990 13 H 4.737160 4.494289 5.187863 4.975474 3.056332 14 H 4.570333 4.697531 5.346225 5.414691 3.533752 15 C 3.454188 2.504195 2.763610 2.743578 1.524001 16 H 3.787988 2.792860 2.608016 3.147556 2.168071 17 H 4.295356 3.457039 3.784017 3.723082 2.166632 18 H 3.713815 2.709467 3.051694 2.493243 2.159408 19 O 2.657430 2.412163 3.365256 2.685734 1.433326 20 H 2.888919 2.550363 3.557896 2.409728 1.957127 21 O 6.157498 5.994433 6.484249 6.674378 4.571078 22 O 6.641101 6.615727 7.013594 7.422749 5.316943 6 7 8 9 10 6 C 0.000000 7 H 1.091738 0.000000 8 H 1.092755 1.752920 0.000000 9 C 1.526428 2.132036 2.152423 0.000000 10 H 2.170068 2.505858 3.065285 1.091140 0.000000 11 H 2.133658 2.381880 2.479773 1.090960 1.752764 12 C 2.550132 3.460580 2.766031 1.514425 2.138442 13 H 2.927339 3.913219 3.260200 2.180269 2.474903 14 H 2.786516 3.741169 2.556480 2.170601 3.060024 15 C 2.532846 2.808642 3.454778 3.068040 2.740141 16 H 2.777227 2.616556 3.776054 3.345642 2.880552 17 H 2.815549 3.247921 3.779861 2.773385 2.211133 18 H 3.476760 3.770385 4.272592 4.095213 3.774683 19 O 2.365628 3.300719 2.555559 3.014844 3.422626 20 H 3.208050 4.034315 3.419537 3.905109 4.175111 21 O 3.809632 4.550255 4.067782 2.430621 2.688303 22 O 4.247130 4.837600 4.311237 2.910120 3.354278 11 12 13 14 15 11 H 0.000000 12 C 2.115504 0.000000 13 H 3.042724 1.085339 0.000000 14 H 2.510027 1.088829 1.779074 0.000000 15 C 4.020776 3.783243 3.426899 4.440573 0.000000 16 H 4.104096 4.389701 4.230894 5.076963 1.090755 17 H 3.771787 3.281305 2.820626 4.125533 1.088871 18 H 5.083333 4.618034 4.073652 5.222238 1.091760 19 O 3.989250 2.898326 2.423438 3.026279 2.416753 20 H 4.911116 3.754752 3.108022 3.902183 2.596288 21 O 2.594220 1.451846 2.014547 2.059789 4.870659 22 O 2.555968 2.275024 3.139574 2.439037 5.783558 16 17 18 19 20 16 H 0.000000 17 H 1.771167 0.000000 18 H 1.764655 1.764840 0.000000 19 O 3.366838 2.643616 2.716932 0.000000 20 H 3.605178 2.917662 2.488629 0.958387 0.000000 21 O 5.376582 4.149415 5.716092 4.277726 5.068246 22 O 6.154806 5.177967 6.716446 5.152039 6.023898 21 22 21 O 0.000000 22 O 1.306057 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.829863 0.904618 -1.590507 2 6 0 -2.962243 0.565339 -0.563576 3 1 0 -3.297697 1.406925 0.043397 4 1 0 -3.749121 -0.191865 -0.548393 5 6 0 -1.657907 -0.012052 -0.024974 6 6 0 -0.557997 1.044322 -0.124569 7 1 0 -0.912184 1.936880 0.394839 8 1 0 -0.453864 1.314177 -1.178346 9 6 0 0.811618 0.683237 0.444426 10 1 0 0.734631 0.402338 1.495975 11 1 0 1.441689 1.572718 0.399408 12 6 0 1.523344 -0.416810 -0.315064 13 1 0 1.065377 -1.391084 -0.177163 14 1 0 1.601687 -0.192662 -1.377688 15 6 0 -1.846439 -0.512874 1.401985 16 1 0 -2.085468 0.310849 2.075849 17 1 0 -0.946600 -1.008904 1.762377 18 1 0 -2.668318 -1.230291 1.444042 19 8 0 -1.240178 -1.096924 -0.863413 20 1 0 -1.941102 -1.750364 -0.878447 21 8 0 2.872109 -0.581950 0.196228 22 8 0 3.640391 0.405086 -0.179654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6868645 0.7161627 0.7051913 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.5517645245 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.5367895966 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014695 -0.003331 -0.001222 Ang= -1.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046035669 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000109379 0.000079212 -0.000025779 2 6 -0.000668727 0.000186893 0.000090180 3 1 -0.000160903 -0.000075474 -0.000141101 4 1 -0.000221924 0.000090860 -0.000178311 5 6 0.000953989 -0.001230800 -0.001496132 6 6 0.000343709 0.000977985 0.000772893 7 1 -0.000084930 0.000111370 -0.000299822 8 1 0.000124841 0.000115306 0.000035952 9 6 -0.000270651 0.000501249 -0.000364908 10 1 0.000095739 0.000560075 0.000039302 11 1 0.000239368 -0.000270802 0.000053469 12 6 0.002539571 -0.001497481 0.002102854 13 1 -0.000442071 0.000086446 -0.000339336 14 1 -0.000350944 -0.000383875 -0.000178053 15 6 -0.000321664 -0.000289162 0.000734603 16 1 0.000067169 -0.000146568 0.000172967 17 1 -0.000435553 -0.000201922 0.000169268 18 1 -0.000014030 -0.000015996 0.000249200 19 8 -0.001962527 0.000466551 0.000435010 20 1 0.000533409 -0.000403424 -0.000409268 21 8 0.000886651 0.004705020 -0.003418874 22 8 -0.000741143 -0.003365464 0.001995887 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705020 RMS 0.001088671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004462406 RMS 0.000818439 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-03 DEPred=-1.48D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5140D-01 Trust test= 9.38D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00247 0.00280 0.00284 0.00426 Eigenvalues --- 0.00824 0.01080 0.03039 0.03392 0.04319 Eigenvalues --- 0.04696 0.04838 0.05068 0.05337 0.05465 Eigenvalues --- 0.05505 0.05579 0.05586 0.05867 0.06484 Eigenvalues --- 0.08533 0.09021 0.11586 0.12364 0.12695 Eigenvalues --- 0.13712 0.15985 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16212 0.16473 Eigenvalues --- 0.21966 0.22032 0.22269 0.24824 0.28382 Eigenvalues --- 0.28675 0.28820 0.29605 0.32050 0.33971 Eigenvalues --- 0.34029 0.34057 0.34086 0.34124 0.34158 Eigenvalues --- 0.34198 0.34284 0.34408 0.34445 0.34770 Eigenvalues --- 0.35412 0.37142 0.38889 0.53321 0.56576 RFO step: Lambda=-4.64878643D-04 EMin= 2.25803603D-03 Quartic linear search produced a step of -0.04323. Iteration 1 RMS(Cart)= 0.06360941 RMS(Int)= 0.00138259 Iteration 2 RMS(Cart)= 0.00187774 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00003 0.00039 -0.00141 -0.00103 2.05802 R2 2.06077 -0.00008 0.00039 -0.00174 -0.00135 2.05942 R3 2.06384 0.00009 0.00039 -0.00126 -0.00087 2.06297 R4 2.88130 0.00119 0.00098 0.00009 0.00108 2.88238 R5 2.88804 0.00272 0.00113 0.00471 0.00584 2.89388 R6 2.87994 0.00154 0.00101 0.00114 0.00216 2.88210 R7 2.70859 -0.00048 0.00106 -0.00527 -0.00422 2.70438 R8 2.06309 -0.00001 0.00040 -0.00159 -0.00119 2.06190 R9 2.06501 0.00000 0.00039 -0.00150 -0.00111 2.06390 R10 2.88453 0.00163 0.00104 0.00137 0.00241 2.88694 R11 2.06195 -0.00010 0.00040 -0.00182 -0.00142 2.06053 R12 2.06161 -0.00008 0.00041 -0.00184 -0.00143 2.06019 R13 2.86185 0.00115 0.00091 0.00014 0.00105 2.86290 R14 2.05099 0.00006 0.00036 -0.00122 -0.00086 2.05013 R15 2.05759 0.00008 0.00035 -0.00116 -0.00080 2.05679 R16 2.74359 -0.00053 0.00113 -0.00576 -0.00463 2.73896 R17 2.06123 -0.00003 0.00039 -0.00160 -0.00120 2.06002 R18 2.05767 -0.00021 0.00034 -0.00190 -0.00156 2.05611 R19 2.06313 0.00003 0.00040 -0.00145 -0.00105 2.06208 R20 1.81109 -0.00012 0.00070 -0.00290 -0.00220 1.80889 R21 2.46809 -0.00355 0.00149 -0.01129 -0.00981 2.45828 A1 1.89827 -0.00017 -0.00013 -0.00067 -0.00081 1.89747 A2 1.89286 -0.00022 -0.00017 -0.00073 -0.00090 1.89196 A3 1.92507 0.00006 0.00012 -0.00024 -0.00012 1.92495 A4 1.88146 -0.00024 -0.00018 -0.00042 -0.00060 1.88086 A5 1.93776 0.00021 0.00017 0.00064 0.00081 1.93857 A6 1.92718 0.00033 0.00018 0.00136 0.00153 1.92872 A7 1.90806 -0.00034 0.00003 -0.00313 -0.00310 1.90496 A8 1.92770 -0.00021 -0.00004 -0.00376 -0.00380 1.92390 A9 1.90636 -0.00018 -0.00006 -0.00391 -0.00397 1.90240 A10 1.95757 0.00045 0.00029 0.00359 0.00387 1.96144 A11 1.84970 0.00033 -0.00017 0.00614 0.00595 1.85566 A12 1.91244 -0.00005 -0.00005 0.00125 0.00117 1.91361 A13 1.87613 -0.00082 -0.00014 -0.00160 -0.00175 1.87438 A14 1.87771 -0.00099 -0.00005 -0.00322 -0.00328 1.87443 A15 2.04650 0.00309 0.00062 0.01254 0.01315 2.05965 A16 1.86274 0.00033 -0.00022 -0.00370 -0.00394 1.85880 A17 1.88299 -0.00093 -0.00004 -0.00325 -0.00330 1.87969 A18 1.90962 -0.00087 -0.00023 -0.00211 -0.00235 1.90727 A19 1.93567 -0.00054 0.00003 -0.00015 -0.00014 1.93552 A20 1.88594 -0.00035 -0.00008 -0.00194 -0.00201 1.88393 A21 1.98949 0.00173 0.00037 0.00746 0.00782 1.99731 A22 1.86545 0.00011 -0.00020 -0.00357 -0.00377 1.86168 A23 1.90654 -0.00033 0.00006 0.00146 0.00150 1.90803 A24 1.87561 -0.00072 -0.00023 -0.00415 -0.00438 1.87123 A25 1.97145 -0.00043 0.00013 -0.00331 -0.00320 1.96825 A26 1.95381 -0.00005 0.00017 -0.00160 -0.00144 1.95236 A27 1.92049 0.00089 0.00011 0.00498 0.00509 1.92557 A28 1.91682 -0.00017 -0.00006 -0.00487 -0.00495 1.91186 A29 1.81847 0.00010 -0.00018 0.00477 0.00459 1.82305 A30 1.87577 -0.00032 -0.00020 0.00074 0.00054 1.87631 A31 1.93627 0.00020 0.00019 0.00076 0.00094 1.93721 A32 1.93625 0.00044 0.00021 0.00191 0.00211 1.93836 A33 1.92319 0.00019 0.00014 0.00020 0.00034 1.92352 A34 1.89720 -0.00026 -0.00015 -0.00028 -0.00043 1.89677 A35 1.88334 -0.00022 -0.00021 -0.00069 -0.00090 1.88244 A36 1.88600 -0.00038 -0.00020 -0.00204 -0.00224 1.88377 A37 1.88819 0.00140 0.00048 0.00642 0.00690 1.89509 A38 1.93817 0.00446 0.00064 0.01446 0.01510 1.95327 D1 0.99908 -0.00007 -0.00018 -0.00893 -0.00911 0.98997 D2 -3.12212 0.00013 0.00018 -0.00906 -0.00889 -3.13100 D3 -1.01761 -0.00018 0.00005 -0.01236 -0.01231 -1.02993 D4 -1.10642 -0.00004 -0.00020 -0.00834 -0.00855 -1.11497 D5 1.05557 0.00016 0.00015 -0.00848 -0.00833 1.04724 D6 -3.12311 -0.00015 0.00002 -0.01178 -0.01176 -3.13487 D7 3.09095 -0.00009 -0.00021 -0.00912 -0.00933 3.08163 D8 -1.03024 0.00011 0.00015 -0.00925 -0.00911 -1.03935 D9 1.07426 -0.00019 0.00002 -0.01255 -0.01253 1.06173 D10 0.95679 -0.00043 0.00182 -0.07680 -0.07498 0.88180 D11 -1.04356 0.00008 0.00217 -0.07014 -0.06797 -1.11153 D12 3.07988 -0.00018 0.00207 -0.07374 -0.07166 3.00821 D13 -1.18751 -0.00023 0.00166 -0.07223 -0.07056 -1.25807 D14 3.09533 0.00028 0.00201 -0.06557 -0.06355 3.03178 D15 0.93558 0.00002 0.00191 -0.06916 -0.06724 0.86834 D16 3.00942 -0.00063 0.00166 -0.07963 -0.07798 2.93144 D17 1.00908 -0.00013 0.00201 -0.07297 -0.07097 0.93811 D18 -1.15067 -0.00039 0.00192 -0.07657 -0.07465 -1.22533 D19 -1.12151 -0.00008 0.00000 -0.02404 -0.02404 -1.14555 D20 3.05102 -0.00018 -0.00007 -0.02549 -0.02556 3.02545 D21 0.96310 -0.00011 -0.00005 -0.02429 -0.02434 0.93876 D22 1.01165 -0.00035 0.00021 -0.02826 -0.02805 0.98360 D23 -1.09901 -0.00045 0.00013 -0.02970 -0.02957 -1.12858 D24 3.09626 -0.00037 0.00015 -0.02851 -0.02835 3.06791 D25 3.06080 0.00031 0.00014 -0.01763 -0.01749 3.04331 D26 0.95015 0.00021 0.00006 -0.01908 -0.01901 0.93113 D27 -1.13777 0.00028 0.00009 -0.01788 -0.01780 -1.15557 D28 -1.01177 0.00000 0.00020 -0.00215 -0.00195 -1.01372 D29 -3.06553 0.00031 0.00029 0.00017 0.00047 -3.06507 D30 1.10204 -0.00040 0.00007 -0.00844 -0.00836 1.09368 D31 -0.99104 -0.00040 0.00095 -0.04473 -0.04378 -1.03482 D32 -3.03028 -0.00002 0.00122 -0.03918 -0.03797 -3.06825 D33 1.16935 0.00005 0.00133 -0.03726 -0.03592 1.13342 D34 1.12849 -0.00008 0.00115 -0.04075 -0.03961 1.08888 D35 -0.91076 0.00030 0.00142 -0.03521 -0.03379 -0.94455 D36 -2.99431 0.00036 0.00154 -0.03328 -0.03175 -3.02606 D37 -3.13452 -0.00066 0.00074 -0.04802 -0.04728 3.10139 D38 1.10942 -0.00028 0.00102 -0.04248 -0.04146 1.06795 D39 -0.97414 -0.00021 0.00113 -0.04055 -0.03942 -1.01356 D40 -1.23468 0.00020 0.00018 -0.01564 -0.01547 -1.25015 D41 0.93989 -0.00039 0.00033 -0.02602 -0.02569 0.91421 D42 3.02451 -0.00024 0.00026 -0.02279 -0.02253 3.00197 D43 0.94135 0.00050 0.00055 -0.00924 -0.00869 0.93265 D44 3.11592 -0.00009 0.00070 -0.01962 -0.01891 3.09701 D45 -1.08265 0.00006 0.00063 -0.01639 -0.01575 -1.09841 D46 2.95911 0.00007 0.00021 -0.01492 -0.01471 2.94440 D47 -1.14950 -0.00052 0.00037 -0.02530 -0.02492 -1.17443 D48 0.93511 -0.00037 0.00030 -0.02207 -0.02177 0.91334 D49 -1.28021 -0.00007 -0.00057 0.00391 0.00335 -1.27686 D50 2.88483 -0.00009 -0.00067 0.00248 0.00179 2.88662 D51 0.85135 0.00020 -0.00042 0.00541 0.00499 0.85634 Item Value Threshold Converged? Maximum Force 0.004462 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.268291 0.001800 NO RMS Displacement 0.063692 0.001200 NO Predicted change in Energy=-2.455096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.862210 0.933824 -1.605422 2 6 0 -2.980683 0.585808 -0.580293 3 1 0 -3.298454 1.424250 0.039135 4 1 0 -3.774826 -0.162986 -0.560177 5 6 0 -1.672453 -0.008881 -0.069034 6 6 0 -0.562748 1.039369 -0.190846 7 1 0 -0.929665 1.957847 0.269900 8 1 0 -0.433113 1.255698 -1.253498 9 6 0 0.796832 0.720131 0.428428 10 1 0 0.703474 0.539318 1.499657 11 1 0 1.432599 1.598316 0.313803 12 6 0 1.520817 -0.444604 -0.215316 13 1 0 1.064206 -1.401550 0.014321 14 1 0 1.597575 -0.327506 -1.294676 15 6 0 -1.844065 -0.509391 1.361386 16 1 0 -2.036598 0.318211 2.044293 17 1 0 -0.956411 -1.040388 1.698960 18 1 0 -2.689707 -1.196418 1.421467 19 8 0 -1.292513 -1.097175 -0.917146 20 1 0 -1.998656 -1.743419 -0.918892 21 8 0 2.868010 -0.551607 0.308484 22 8 0 3.642381 0.388918 -0.147607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089055 0.000000 3 H 1.770704 1.089796 0.000000 4 H 1.768727 1.091677 1.762221 0.000000 5 C 2.159793 1.525289 2.170126 2.164473 0.000000 6 C 2.701794 2.490742 2.772203 3.449565 1.531375 7 H 2.881004 2.609979 2.439086 3.644434 2.129467 8 H 2.475473 2.718836 3.147934 3.695998 2.130276 9 C 4.191754 3.912184 4.173572 4.759968 2.622269 10 H 4.744602 4.231000 4.351052 4.979088 2.899369 11 H 4.750828 4.615370 4.742216 5.566265 3.517243 12 C 4.800353 4.632327 5.175204 5.314327 3.226178 13 H 4.847091 4.545799 5.197939 5.027954 3.071771 14 H 4.645127 4.722810 5.368315 5.424873 3.506680 15 C 3.452744 2.502295 2.757275 2.745950 1.525143 16 H 3.792233 2.802027 2.614625 3.168004 2.169272 17 H 4.295174 3.455023 3.783467 3.717122 2.168530 18 H 3.705366 2.695929 3.024783 2.484427 2.160241 19 O 2.657561 2.407450 3.360931 2.676193 1.431094 20 H 2.895632 2.550358 3.555477 2.404418 1.958900 21 O 6.221332 6.024189 6.480883 6.710654 4.588341 22 O 6.688188 6.640102 7.020113 7.449146 5.330279 6 7 8 9 10 6 C 0.000000 7 H 1.091108 0.000000 8 H 1.092169 1.749376 0.000000 9 C 1.527702 2.130227 2.151388 0.000000 10 H 2.170523 2.488306 3.063477 1.090386 0.000000 11 H 2.132723 2.389871 2.460630 1.090205 1.749100 12 C 2.558128 3.465843 2.790464 1.514981 2.139459 13 H 2.940606 3.914894 3.303074 2.178188 2.470490 14 H 2.784562 3.749357 2.575252 2.169751 3.059265 15 C 2.539656 2.848637 3.456001 3.058835 2.758416 16 H 2.772751 2.657476 3.784900 3.286470 2.802411 17 H 2.837556 3.321496 3.776619 2.790616 2.300089 18 H 3.481701 3.791205 4.273233 4.100639 3.812160 19 O 2.371684 3.297559 2.527392 3.078723 3.535959 20 H 3.214932 4.031791 3.399645 3.962209 4.285064 21 O 3.814530 4.552053 4.074746 2.433410 2.700783 22 O 4.255358 4.851748 4.310911 2.922100 3.372429 11 12 13 14 15 11 H 0.000000 12 C 2.112173 0.000000 13 H 3.037203 1.084883 0.000000 14 H 2.514600 1.088404 1.775254 0.000000 15 C 4.034401 3.716533 3.326947 4.351165 0.000000 16 H 4.082719 4.282863 4.085750 4.977236 1.090117 17 H 3.819527 3.186858 2.655436 3.999113 1.088045 18 H 5.102045 4.579606 4.014225 5.149100 1.091204 19 O 4.025810 2.972076 2.552333 3.014553 2.416900 20 H 4.945730 3.816887 3.220075 3.883156 2.597382 21 O 2.585073 1.449395 2.015601 2.057754 4.828461 22 O 2.560992 2.280434 3.143085 2.451583 5.760652 16 17 18 19 20 16 H 0.000000 17 H 1.769703 0.000000 18 H 1.763112 1.762289 0.000000 19 O 3.365575 2.638219 2.726006 0.000000 20 H 3.610017 2.904079 2.500808 0.957221 0.000000 21 O 5.274922 4.098601 5.704624 4.371472 5.158615 22 O 6.087712 5.157675 6.713466 5.210935 6.079724 21 22 21 O 0.000000 22 O 1.300867 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.888878 1.082622 -1.430297 2 6 0 -2.982175 0.628310 -0.444936 3 1 0 -3.285620 1.395850 0.266722 4 1 0 -3.774913 -0.121187 -0.484686 5 6 0 -1.661405 -0.012327 -0.030617 6 6 0 -0.555935 1.046750 -0.068028 7 1 0 -0.912426 1.910402 0.495476 8 1 0 -0.452266 1.374091 -1.104818 9 6 0 0.818534 0.668853 0.481428 10 1 0 0.751307 0.376054 1.529613 11 1 0 1.450536 1.556415 0.444635 12 6 0 1.527782 -0.419207 -0.298482 13 1 0 1.077741 -1.396571 -0.159932 14 1 0 1.578276 -0.188972 -1.361056 15 6 0 -1.797873 -0.661095 1.342896 16 1 0 -1.974570 0.089421 2.113518 17 1 0 -0.901820 -1.221580 1.601333 18 1 0 -2.641184 -1.353549 1.350612 19 8 0 -1.301119 -1.004064 -0.997406 20 1 0 -2.006506 -1.648978 -1.050209 21 8 0 2.887362 -0.576049 0.178689 22 8 0 3.649602 0.409899 -0.194342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6788972 0.7114888 0.7002212 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7915184505 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7764515683 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.40D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999105 -0.042109 -0.003839 0.000703 Ang= -4.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046139497 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013699 0.000222109 -0.000430114 2 6 -0.000401551 0.000601746 0.000046686 3 1 -0.000319187 0.000282837 0.000173711 4 1 -0.000228518 -0.000261107 -0.000133007 5 6 -0.000070930 -0.000742833 -0.000506402 6 6 0.000363457 -0.000024562 0.000187517 7 1 -0.000011696 0.000278211 0.000271443 8 1 -0.000104791 -0.000087964 -0.000396744 9 6 -0.000225383 0.000268208 -0.000287113 10 1 -0.000345720 -0.000106964 0.000662613 11 1 0.000236680 0.000505969 -0.000107675 12 6 0.000341527 0.000965913 -0.000274512 13 1 -0.000232176 -0.001090303 -0.000039011 14 1 -0.000300964 -0.000176206 -0.000536738 15 6 -0.000030197 0.000118863 0.000212678 16 1 -0.000002246 0.000237947 0.000391810 17 1 0.000602573 -0.000117504 0.000219062 18 1 -0.000316605 -0.000227316 0.000090337 19 8 0.002014948 0.000835602 0.000108899 20 1 -0.000472449 -0.000818823 0.000066044 21 8 -0.000394275 -0.000935540 0.000456958 22 8 -0.000088799 0.000271718 -0.000176444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014948 RMS 0.000463390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002900545 RMS 0.000564387 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-04 DEPred=-2.46D-04 R= 4.23D-01 Trust test= 4.23D-01 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00201 0.00275 0.00280 0.00314 0.00452 Eigenvalues --- 0.00822 0.01078 0.02990 0.03400 0.04369 Eigenvalues --- 0.04706 0.04863 0.05040 0.05236 0.05450 Eigenvalues --- 0.05499 0.05570 0.05580 0.06424 0.06613 Eigenvalues --- 0.08625 0.09155 0.11626 0.12409 0.12760 Eigenvalues --- 0.13785 0.15901 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16075 0.16570 Eigenvalues --- 0.21712 0.21987 0.23300 0.26626 0.28343 Eigenvalues --- 0.28819 0.29354 0.30302 0.33194 0.33973 Eigenvalues --- 0.34029 0.34057 0.34108 0.34140 0.34174 Eigenvalues --- 0.34200 0.34290 0.34421 0.34441 0.34810 Eigenvalues --- 0.36170 0.37690 0.38413 0.52021 0.55101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.07703715D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66214 0.33786 Iteration 1 RMS(Cart)= 0.03268783 RMS(Int)= 0.00031886 Iteration 2 RMS(Cart)= 0.00052013 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.00047 0.00035 0.00006 0.00041 2.05843 R2 2.05942 0.00041 0.00046 -0.00026 0.00020 2.05961 R3 2.06297 0.00034 0.00029 -0.00008 0.00021 2.06318 R4 2.88238 0.00127 -0.00036 0.00305 0.00269 2.88507 R5 2.89388 -0.00062 -0.00197 0.00176 -0.00021 2.89367 R6 2.88210 0.00082 -0.00073 0.00273 0.00200 2.88410 R7 2.70438 0.00029 0.00143 -0.00264 -0.00121 2.70316 R8 2.06190 0.00035 0.00040 -0.00027 0.00014 2.06203 R9 2.06390 0.00036 0.00037 -0.00020 0.00017 2.06407 R10 2.88694 -0.00096 -0.00081 -0.00109 -0.00190 2.88504 R11 2.06053 0.00070 0.00048 0.00023 0.00071 2.06125 R12 2.06019 0.00056 0.00048 -0.00004 0.00044 2.06063 R13 2.86290 0.00066 -0.00036 0.00167 0.00131 2.86421 R14 2.05013 0.00105 0.00029 0.00122 0.00151 2.05165 R15 2.05679 0.00049 0.00027 0.00025 0.00052 2.05731 R16 2.73896 -0.00030 0.00156 -0.00394 -0.00237 2.73659 R17 2.06002 0.00043 0.00041 -0.00014 0.00027 2.06029 R18 2.05611 0.00062 0.00053 0.00001 0.00054 2.05664 R19 2.06208 0.00039 0.00036 -0.00010 0.00025 2.06233 R20 1.80889 0.00090 0.00074 -0.00063 0.00011 1.80900 R21 2.45828 0.00021 0.00331 -0.00661 -0.00329 2.45499 A1 1.89747 -0.00014 0.00027 -0.00075 -0.00048 1.89699 A2 1.89196 -0.00007 0.00031 -0.00116 -0.00086 1.89110 A3 1.92495 0.00006 0.00004 0.00005 0.00009 1.92504 A4 1.88086 -0.00009 0.00020 -0.00053 -0.00033 1.88053 A5 1.93857 0.00027 -0.00027 0.00172 0.00145 1.94002 A6 1.92872 -0.00005 -0.00052 0.00058 0.00006 1.92878 A7 1.90496 0.00040 0.00105 0.00032 0.00137 1.90633 A8 1.92390 -0.00010 0.00128 0.00028 0.00156 1.92546 A9 1.90240 0.00056 0.00134 0.00242 0.00376 1.90615 A10 1.96144 -0.00012 -0.00131 0.00009 -0.00122 1.96022 A11 1.85566 -0.00089 -0.00201 -0.00365 -0.00566 1.85000 A12 1.91361 0.00016 -0.00039 0.00051 0.00012 1.91372 A13 1.87438 0.00109 0.00059 0.00490 0.00551 1.87989 A14 1.87443 0.00061 0.00111 -0.00432 -0.00324 1.87120 A15 2.05965 -0.00290 -0.00444 -0.00138 -0.00584 2.05382 A16 1.85880 -0.00035 0.00133 0.00009 0.00143 1.86024 A17 1.87969 0.00093 0.00112 0.00334 0.00447 1.88415 A18 1.90727 0.00080 0.00079 -0.00236 -0.00160 1.90568 A19 1.93552 0.00036 0.00005 -0.00221 -0.00216 1.93337 A20 1.88393 0.00066 0.00068 0.00236 0.00304 1.88697 A21 1.99731 -0.00214 -0.00264 -0.00231 -0.00496 1.99236 A22 1.86168 -0.00026 0.00127 -0.00024 0.00103 1.86271 A23 1.90803 0.00070 -0.00051 0.00071 0.00020 1.90823 A24 1.87123 0.00080 0.00148 0.00200 0.00348 1.87471 A25 1.96825 0.00025 0.00108 -0.00160 -0.00052 1.96773 A26 1.95236 -0.00013 0.00049 -0.00075 -0.00027 1.95210 A27 1.92557 0.00033 -0.00172 0.00456 0.00284 1.92841 A28 1.91186 -0.00022 0.00167 -0.00533 -0.00366 1.90821 A29 1.82305 -0.00046 -0.00155 0.00029 -0.00126 1.82179 A30 1.87631 0.00021 -0.00018 0.00317 0.00298 1.87929 A31 1.93721 0.00018 -0.00032 0.00109 0.00077 1.93798 A32 1.93836 -0.00014 -0.00071 0.00053 -0.00019 1.93818 A33 1.92352 0.00011 -0.00011 0.00091 0.00079 1.92431 A34 1.89677 -0.00013 0.00015 -0.00130 -0.00116 1.89561 A35 1.88244 -0.00010 0.00030 -0.00055 -0.00025 1.88219 A36 1.88377 0.00006 0.00076 -0.00077 -0.00002 1.88375 A37 1.89509 0.00033 -0.00233 0.00543 0.00309 1.89818 A38 1.95327 -0.00064 -0.00510 0.00756 0.00246 1.95573 D1 0.98997 -0.00021 0.00308 -0.02130 -0.01822 0.97175 D2 -3.13100 -0.00016 0.00300 -0.02078 -0.01778 3.13440 D3 -1.02993 0.00032 0.00416 -0.01846 -0.01430 -1.04422 D4 -1.11497 -0.00026 0.00289 -0.02152 -0.01863 -1.13360 D5 1.04724 -0.00021 0.00281 -0.02100 -0.01819 1.02905 D6 -3.13487 0.00027 0.00397 -0.01867 -0.01470 3.13361 D7 3.08163 -0.00029 0.00315 -0.02235 -0.01920 3.06243 D8 -1.03935 -0.00024 0.00308 -0.02183 -0.01876 -1.05811 D9 1.06173 0.00024 0.00423 -0.01950 -0.01527 1.04646 D10 0.88180 0.00020 0.02533 0.00029 0.02563 0.90743 D11 -1.11153 -0.00023 0.02297 -0.00009 0.02288 -1.08865 D12 3.00821 0.00030 0.02421 0.00779 0.03200 3.04021 D13 -1.25807 0.00012 0.02384 -0.00036 0.02348 -1.23459 D14 3.03178 -0.00030 0.02147 -0.00074 0.02074 3.05252 D15 0.86834 0.00023 0.02272 0.00714 0.02985 0.89819 D16 2.93144 0.00057 0.02635 0.00131 0.02766 2.95910 D17 0.93811 0.00015 0.02398 0.00093 0.02491 0.96302 D18 -1.22533 0.00068 0.02522 0.00881 0.03403 -1.19130 D19 -1.14555 0.00008 0.00812 -0.01166 -0.00354 -1.14909 D20 3.02545 0.00020 0.00864 -0.01110 -0.00246 3.02299 D21 0.93876 0.00014 0.00822 -0.01106 -0.00284 0.93592 D22 0.98360 0.00043 0.00948 -0.01098 -0.00150 0.98210 D23 -1.12858 0.00056 0.00999 -0.01042 -0.00043 -1.12901 D24 3.06791 0.00050 0.00958 -0.01039 -0.00080 3.06710 D25 3.04331 -0.00065 0.00591 -0.01515 -0.00924 3.03407 D26 0.93113 -0.00052 0.00642 -0.01459 -0.00817 0.92297 D27 -1.15557 -0.00058 0.00601 -0.01455 -0.00854 -1.16410 D28 -1.01372 -0.00015 0.00066 -0.01080 -0.01014 -1.02386 D29 -3.06507 -0.00042 -0.00016 -0.01043 -0.01059 -3.07565 D30 1.09368 0.00017 0.00283 -0.00864 -0.00581 1.08787 D31 -1.03482 -0.00017 0.01479 -0.06090 -0.04611 -1.08092 D32 -3.06825 -0.00045 0.01283 -0.06078 -0.04795 -3.11620 D33 1.13342 -0.00058 0.01214 -0.06351 -0.05136 1.08206 D34 1.08888 0.00001 0.01338 -0.05259 -0.03921 1.04967 D35 -0.94455 -0.00027 0.01142 -0.05247 -0.04105 -0.98560 D36 -3.02606 -0.00041 0.01073 -0.05520 -0.04447 -3.07053 D37 3.10139 0.00052 0.01597 -0.05191 -0.03595 3.06544 D38 1.06795 0.00024 0.01401 -0.05179 -0.03779 1.03017 D39 -1.01356 0.00010 0.01332 -0.05452 -0.04120 -1.05476 D40 -1.25015 0.00030 0.00523 0.00676 0.01199 -1.23817 D41 0.91421 0.00010 0.00868 -0.00214 0.00654 0.92074 D42 3.00197 0.00050 0.00761 0.00443 0.01204 3.01401 D43 0.93265 -0.00026 0.00294 0.00267 0.00561 0.93826 D44 3.09701 -0.00046 0.00639 -0.00623 0.00016 3.09717 D45 -1.09841 -0.00005 0.00532 0.00034 0.00566 -1.09275 D46 2.94440 0.00022 0.00497 0.00382 0.00879 2.95319 D47 -1.17443 0.00002 0.00842 -0.00508 0.00334 -1.17109 D48 0.91334 0.00042 0.00736 0.00149 0.00884 0.92218 D49 -1.27686 0.00004 -0.00113 0.00398 0.00285 -1.27402 D50 2.88662 -0.00016 -0.00061 0.00331 0.00271 2.88933 D51 0.85634 0.00022 -0.00169 0.00784 0.00616 0.86250 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.119399 0.001800 NO RMS Displacement 0.032656 0.001200 NO Predicted change in Energy=-1.088229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.845220 0.942182 -1.608128 2 6 0 -2.974539 0.573903 -0.591191 3 1 0 -3.323800 1.394301 0.035584 4 1 0 -3.751808 -0.192772 -0.599474 5 6 0 -1.661665 -0.001012 -0.065184 6 6 0 -0.566309 1.063669 -0.172015 7 1 0 -0.937133 1.970738 0.307974 8 1 0 -0.446222 1.298608 -1.231928 9 6 0 0.799484 0.738530 0.427728 10 1 0 0.720670 0.574775 1.503246 11 1 0 1.445890 1.605671 0.288858 12 6 0 1.490599 -0.449387 -0.211403 13 1 0 1.015800 -1.394003 0.035533 14 1 0 1.551367 -0.348634 -1.293706 15 6 0 -1.839639 -0.507923 1.363331 16 1 0 -2.049551 0.314773 2.047272 17 1 0 -0.947306 -1.027010 1.707934 18 1 0 -2.675996 -1.207129 1.414676 19 8 0 -1.247687 -1.078650 -0.909881 20 1 0 -1.935472 -1.744426 -0.918880 21 8 0 2.841020 -0.582577 0.294298 22 8 0 3.631309 0.334139 -0.177716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089272 0.000000 3 H 1.770661 1.089901 0.000000 4 H 1.768447 1.091790 1.762184 0.000000 5 C 2.161272 1.526712 2.172497 2.165857 0.000000 6 C 2.696407 2.493020 2.784990 3.450908 1.531262 7 H 2.893124 2.628815 2.470355 3.664237 2.133539 8 H 2.454334 2.707051 3.145822 3.681183 2.127817 9 C 4.179719 3.912614 4.193481 4.757807 2.616704 10 H 4.746705 4.247497 4.379885 5.001362 2.909815 11 H 4.738396 4.623767 4.781084 5.571319 3.516201 12 C 4.763048 4.596609 5.161261 5.263010 3.187348 13 H 4.802796 4.493132 5.158174 4.957446 3.019831 14 H 4.592934 4.672090 5.345287 5.350693 3.457410 15 C 3.455946 2.505693 2.753924 2.758317 1.526200 16 H 3.793241 2.807888 2.614570 3.187562 2.170863 17 H 4.298378 3.458116 3.782488 3.726300 2.169545 18 H 3.712885 2.699019 3.014794 2.498618 2.161844 19 O 2.668973 2.411330 3.364466 2.674276 1.430453 20 H 2.919000 2.561579 3.562311 2.410129 1.960423 21 O 6.186876 5.995186 6.479196 6.664544 4.554296 22 O 6.660422 6.623117 7.038677 7.413901 5.304768 6 7 8 9 10 6 C 0.000000 7 H 1.091180 0.000000 8 H 1.092260 1.750443 0.000000 9 C 1.526696 2.132725 2.149403 0.000000 10 H 2.168371 2.475015 3.060515 1.090764 0.000000 11 H 2.134272 2.410900 2.446869 1.090439 1.750265 12 C 2.553773 3.467079 2.801470 1.515676 2.140495 13 H 2.930238 3.899955 3.315738 2.179060 2.473332 14 H 2.781608 3.759987 2.589901 2.170389 3.060340 15 C 2.539401 2.841136 3.455508 3.064958 2.783342 16 H 2.772379 2.646667 3.780443 3.304466 2.835082 17 H 2.837306 3.308547 3.781848 2.794161 2.321585 18 H 3.482082 3.787779 4.272602 4.103489 3.836713 19 O 2.366062 3.298239 2.529311 3.046679 3.525823 20 H 3.212135 4.037857 3.402340 3.931718 4.277906 21 O 3.812803 4.560049 4.083404 2.435363 2.701278 22 O 4.260545 4.876988 4.320628 2.923923 3.369771 11 12 13 14 15 11 H 0.000000 12 C 2.115543 0.000000 13 H 3.040920 1.085685 0.000000 14 H 2.516931 1.088679 1.773838 0.000000 15 C 4.051724 3.684250 3.271347 4.310932 0.000000 16 H 4.120260 4.268280 4.045168 4.956697 1.090260 17 H 3.830427 3.156087 2.604879 3.964013 1.088329 18 H 5.115589 4.536389 3.945417 5.093422 1.091339 19 O 3.987218 2.895177 2.473181 2.918038 2.417360 20 H 4.910742 3.730364 3.121491 3.774490 2.597424 21 O 2.595158 1.448140 2.014150 2.059050 4.801767 22 O 2.571097 2.279844 3.142108 2.457188 5.745882 16 17 18 19 20 16 H 0.000000 17 H 1.769315 0.000000 18 H 1.763179 1.762615 0.000000 19 O 3.365913 2.635498 2.731326 0.000000 20 H 3.612668 2.896775 2.506501 0.957281 0.000000 21 O 5.272175 4.067837 5.664166 4.291114 5.063257 22 O 6.101075 5.135379 6.685306 5.131924 5.988223 21 22 21 O 0.000000 22 O 1.299124 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.873368 1.061012 -1.452218 2 6 0 -2.978752 0.594169 -0.473716 3 1 0 -3.322931 1.345767 0.236583 4 1 0 -3.748870 -0.176734 -0.541786 5 6 0 -1.650264 -0.014412 -0.031453 6 6 0 -0.567226 1.067825 -0.054981 7 1 0 -0.936724 1.919709 0.518116 8 1 0 -0.470698 1.406044 -1.089062 9 6 0 0.813332 0.701244 0.483979 10 1 0 0.757719 0.432814 1.539733 11 1 0 1.448722 1.584972 0.417916 12 6 0 1.502447 -0.411073 -0.280968 13 1 0 1.041519 -1.380488 -0.118206 14 1 0 1.540468 -0.204885 -1.349267 15 6 0 -1.794713 -0.659786 1.344015 16 1 0 -1.998447 0.090103 2.108755 17 1 0 -0.890835 -1.199884 1.619259 18 1 0 -2.623331 -1.370005 1.342984 19 8 0 -1.243382 -1.000099 -0.984901 20 1 0 -1.924991 -1.669515 -1.045563 21 8 0 2.863958 -0.577656 0.183411 22 8 0 3.636026 0.389416 -0.212072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6713331 0.7198159 0.7081648 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.8676141660 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.8524839253 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003977 0.001250 -0.001655 Ang= 0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046200620 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026524 0.000080951 -0.000319349 2 6 0.000106046 0.000053506 0.000047070 3 1 -0.000048289 0.000248279 0.000215545 4 1 -0.000133547 -0.000239106 0.000003804 5 6 -0.000234370 0.000030246 0.000283221 6 6 0.000076138 0.000030535 -0.000543768 7 1 -0.000118932 0.000162142 0.000204269 8 1 -0.000036426 0.000044088 -0.000346766 9 6 -0.000013679 -0.000228534 0.000245417 10 1 -0.000157082 -0.000206663 0.000530905 11 1 0.000131609 0.000323735 -0.000042558 12 6 0.000137337 0.000304778 -0.000283434 13 1 0.000334066 -0.000246785 -0.000055041 14 1 -0.000045773 -0.000107551 -0.000297826 15 6 -0.000079119 0.000162909 -0.000005048 16 1 -0.000053290 0.000210979 0.000191937 17 1 0.000498265 -0.000012817 0.000142459 18 1 -0.000261515 -0.000221386 0.000041161 19 8 0.000489255 0.000445077 -0.000555190 20 1 -0.000637691 -0.000588743 0.000090682 21 8 -0.000834790 -0.001828621 0.001324867 22 8 0.000908312 0.001582980 -0.000872357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828621 RMS 0.000459098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985662 RMS 0.000334137 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.11D-05 DEPred=-1.09D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9673D-01 Trust test= 5.62D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00218 0.00276 0.00297 0.00389 0.00469 Eigenvalues --- 0.00818 0.01063 0.03240 0.03581 0.04385 Eigenvalues --- 0.04710 0.04855 0.05005 0.05274 0.05473 Eigenvalues --- 0.05493 0.05568 0.05573 0.06355 0.06602 Eigenvalues --- 0.08560 0.09097 0.11638 0.12341 0.12709 Eigenvalues --- 0.13775 0.15782 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16016 0.16418 0.16594 Eigenvalues --- 0.21857 0.22402 0.26100 0.26499 0.28582 Eigenvalues --- 0.28817 0.29431 0.29898 0.32792 0.33973 Eigenvalues --- 0.34029 0.34057 0.34101 0.34142 0.34193 Eigenvalues --- 0.34210 0.34285 0.34401 0.34458 0.34847 Eigenvalues --- 0.35323 0.37789 0.38428 0.53950 0.55074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.39171913D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54480 0.29242 0.16278 Iteration 1 RMS(Cart)= 0.01641200 RMS(Int)= 0.00010636 Iteration 2 RMS(Cart)= 0.00016474 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 0.00032 -0.00002 0.00083 0.00081 2.05924 R2 2.05961 0.00033 0.00013 0.00070 0.00083 2.06044 R3 2.06318 0.00026 0.00004 0.00065 0.00069 2.06388 R4 2.88507 0.00016 -0.00140 0.00232 0.00093 2.88599 R5 2.89367 0.00016 -0.00085 0.00112 0.00026 2.89393 R6 2.88410 0.00029 -0.00126 0.00225 0.00099 2.88509 R7 2.70316 0.00034 0.00124 0.00005 0.00129 2.70446 R8 2.06203 0.00026 0.00013 0.00059 0.00073 2.06276 R9 2.06407 0.00034 0.00010 0.00073 0.00083 2.06490 R10 2.88504 0.00072 0.00047 0.00089 0.00137 2.88640 R11 2.06125 0.00057 -0.00009 0.00133 0.00124 2.06249 R12 2.06063 0.00034 0.00003 0.00086 0.00090 2.06153 R13 2.86421 0.00054 -0.00077 0.00216 0.00139 2.86560 R14 2.05165 0.00006 -0.00055 0.00104 0.00049 2.05214 R15 2.05731 0.00028 -0.00011 0.00083 0.00072 2.05803 R16 2.73659 0.00025 0.00183 -0.00066 0.00117 2.73776 R17 2.06029 0.00029 0.00007 0.00070 0.00077 2.06107 R18 2.05664 0.00046 0.00001 0.00104 0.00105 2.05769 R19 2.06233 0.00034 0.00006 0.00078 0.00084 2.06317 R20 1.80900 0.00087 0.00031 0.00109 0.00139 1.81039 R21 2.45499 0.00199 0.00310 -0.00002 0.00308 2.45807 A1 1.89699 0.00001 0.00035 -0.00022 0.00013 1.89711 A2 1.89110 -0.00001 0.00054 -0.00071 -0.00017 1.89093 A3 1.92504 0.00011 -0.00002 0.00049 0.00047 1.92551 A4 1.88053 0.00008 0.00025 -0.00013 0.00012 1.88065 A5 1.94002 -0.00008 -0.00079 0.00071 -0.00008 1.93994 A6 1.92878 -0.00011 -0.00028 -0.00020 -0.00047 1.92831 A7 1.90633 0.00015 -0.00012 0.00061 0.00049 1.90682 A8 1.92546 0.00013 -0.00009 0.00064 0.00055 1.92601 A9 1.90615 -0.00022 -0.00106 0.00145 0.00039 1.90654 A10 1.96022 -0.00043 -0.00007 -0.00197 -0.00204 1.95818 A11 1.85000 0.00018 0.00161 -0.00189 -0.00028 1.84972 A12 1.91372 0.00019 -0.00024 0.00115 0.00091 1.91463 A13 1.87989 -0.00023 -0.00222 -0.00001 -0.00223 1.87766 A14 1.87120 0.00006 0.00201 0.00015 0.00216 1.87336 A15 2.05382 0.00015 0.00052 -0.00173 -0.00122 2.05260 A16 1.86024 0.00005 -0.00001 0.00063 0.00062 1.86085 A17 1.88415 -0.00017 -0.00150 -0.00026 -0.00175 1.88240 A18 1.90568 0.00014 0.00111 0.00141 0.00253 1.90821 A19 1.93337 -0.00039 0.00101 -0.00153 -0.00053 1.93284 A20 1.88697 -0.00037 -0.00106 -0.00001 -0.00106 1.88591 A21 1.99236 0.00115 0.00098 0.00077 0.00175 1.99411 A22 1.86271 0.00022 0.00014 0.00011 0.00026 1.86297 A23 1.90823 -0.00025 -0.00033 0.00062 0.00029 1.90852 A24 1.87471 -0.00040 -0.00087 0.00004 -0.00083 1.87388 A25 1.96773 0.00049 0.00076 0.00132 0.00208 1.96981 A26 1.95210 0.00009 0.00036 0.00032 0.00068 1.95278 A27 1.92841 -0.00048 -0.00212 0.00070 -0.00142 1.92699 A28 1.90821 -0.00020 0.00247 -0.00264 -0.00017 1.90804 A29 1.82179 -0.00014 -0.00017 -0.00171 -0.00188 1.81991 A30 1.87929 0.00021 -0.00144 0.00192 0.00048 1.87976 A31 1.93798 0.00001 -0.00050 0.00043 -0.00008 1.93791 A32 1.93818 -0.00015 -0.00026 -0.00039 -0.00065 1.93753 A33 1.92431 0.00009 -0.00042 0.00103 0.00062 1.92493 A34 1.89561 -0.00002 0.00060 -0.00122 -0.00062 1.89500 A35 1.88219 -0.00002 0.00026 -0.00024 0.00002 1.88221 A36 1.88375 0.00010 0.00037 0.00036 0.00073 1.88448 A37 1.89818 -0.00014 -0.00253 0.00193 -0.00060 1.89758 A38 1.95573 -0.00092 -0.00358 0.00078 -0.00280 1.95293 D1 0.97175 0.00020 0.00978 -0.00793 0.00185 0.97360 D2 3.13440 -0.00015 0.00954 -0.00956 -0.00002 3.13438 D3 -1.04422 0.00003 0.00851 -0.00682 0.00170 -1.04253 D4 -1.13360 0.00016 0.00987 -0.00845 0.00142 -1.13217 D5 1.02905 -0.00018 0.00964 -0.01007 -0.00044 1.02861 D6 3.13361 -0.00001 0.00861 -0.00733 0.00127 3.13489 D7 3.06243 0.00018 0.01026 -0.00862 0.00163 3.06406 D8 -1.05811 -0.00016 0.01002 -0.01025 -0.00023 -1.05834 D9 1.04646 0.00001 0.00899 -0.00751 0.00148 1.04794 D10 0.90743 0.00003 0.00054 -0.01031 -0.00977 0.89766 D11 -1.08865 0.00005 0.00065 -0.01111 -0.01047 -1.09912 D12 3.04021 -0.00028 -0.00290 -0.01189 -0.01479 3.02542 D13 -1.23459 0.00004 0.00080 -0.01024 -0.00944 -1.24403 D14 3.05252 0.00007 0.00091 -0.01104 -0.01014 3.04238 D15 0.89819 -0.00027 -0.00264 -0.01181 -0.01446 0.88374 D16 2.95910 -0.00007 0.00010 -0.00933 -0.00922 2.94988 D17 0.96302 -0.00004 0.00021 -0.01013 -0.00992 0.95311 D18 -1.19130 -0.00038 -0.00334 -0.01090 -0.01424 -1.20554 D19 -1.14909 -0.00003 0.00552 0.00454 0.01006 -1.13903 D20 3.02299 0.00009 0.00528 0.00606 0.01134 3.03433 D21 0.93592 0.00001 0.00525 0.00519 0.01044 0.94636 D22 0.98210 -0.00003 0.00525 0.00442 0.00967 0.99177 D23 -1.12901 0.00008 0.00501 0.00594 0.01095 -1.11806 D24 3.06710 0.00000 0.00498 0.00507 0.01005 3.07715 D25 3.03407 0.00005 0.00705 0.00160 0.00866 3.04273 D26 0.92297 0.00016 0.00681 0.00312 0.00993 0.93290 D27 -1.16410 0.00008 0.00678 0.00225 0.00903 -1.15507 D28 -1.02386 -0.00003 0.00493 -0.00735 -0.00241 -1.02628 D29 -3.07565 -0.00019 0.00474 -0.00777 -0.00303 -3.07869 D30 1.08787 0.00011 0.00401 -0.00493 -0.00093 1.08694 D31 -1.08092 0.00022 0.02812 0.00062 0.02873 -1.05219 D32 -3.11620 0.00039 0.02801 0.00133 0.02934 -3.08686 D33 1.08206 0.00044 0.02923 0.00081 0.03003 1.11209 D34 1.04967 -0.00013 0.02430 -0.00083 0.02346 1.07314 D35 -0.98560 0.00005 0.02419 -0.00012 0.02407 -0.96153 D36 -3.07053 0.00009 0.02541 -0.00064 0.02477 -3.04576 D37 3.06544 -0.00009 0.02406 0.00051 0.02457 3.09001 D38 1.03017 0.00009 0.02395 0.00123 0.02518 1.05535 D39 -1.05476 0.00013 0.02517 0.00070 0.02588 -1.02889 D40 -1.23817 -0.00019 -0.00294 0.00164 -0.00130 -1.23946 D41 0.92074 -0.00001 0.00121 -0.00061 0.00059 0.92134 D42 3.01401 -0.00001 -0.00181 0.00250 0.00069 3.01470 D43 0.93826 -0.00007 -0.00114 0.00067 -0.00047 0.93779 D44 3.09717 0.00012 0.00301 -0.00158 0.00143 3.09860 D45 -1.09275 0.00012 -0.00001 0.00153 0.00152 -1.09123 D46 2.95319 -0.00016 -0.00161 0.00114 -0.00046 2.95273 D47 -1.17109 0.00003 0.00254 -0.00111 0.00143 -1.16966 D48 0.92218 0.00002 -0.00048 0.00200 0.00152 0.92371 D49 -1.27402 0.00015 -0.00184 0.00457 0.00273 -1.27128 D50 2.88933 -0.00011 -0.00153 0.00365 0.00212 2.89146 D51 0.86250 0.00010 -0.00362 0.00663 0.00301 0.86551 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.058163 0.001800 NO RMS Displacement 0.016429 0.001200 NO Predicted change in Energy=-3.803533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.856025 0.942755 -1.606202 2 6 0 -2.980207 0.579037 -0.586528 3 1 0 -3.319747 1.404273 0.040002 4 1 0 -3.762569 -0.183013 -0.586332 5 6 0 -1.667156 -0.002941 -0.067352 6 6 0 -0.565372 1.054321 -0.183353 7 1 0 -0.933324 1.967159 0.288717 8 1 0 -0.441074 1.279880 -1.245269 9 6 0 0.796177 0.727572 0.426916 10 1 0 0.706114 0.549236 1.499895 11 1 0 1.439024 1.600673 0.306365 12 6 0 1.502981 -0.447673 -0.220176 13 1 0 1.033635 -1.399986 0.008059 14 1 0 1.576951 -0.332132 -1.300561 15 6 0 -1.837709 -0.503456 1.364877 16 1 0 -2.047127 0.322380 2.045831 17 1 0 -0.941223 -1.017344 1.708241 18 1 0 -2.671847 -1.205401 1.423830 19 8 0 -1.264668 -1.085783 -0.912105 20 1 0 -1.956373 -1.748612 -0.913022 21 8 0 2.848039 -0.578124 0.302035 22 8 0 3.635292 0.354943 -0.146937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089701 0.000000 3 H 1.771447 1.090340 0.000000 4 H 1.768986 1.092158 1.762913 0.000000 5 C 2.162362 1.527201 2.173208 2.166223 0.000000 6 C 2.698895 2.493967 2.785486 3.451877 1.531400 7 H 2.887369 2.623484 2.464490 3.659723 2.132273 8 H 2.464937 2.715202 3.155020 3.688710 2.129882 9 C 4.185505 3.912826 4.189088 4.757941 2.616479 10 H 4.742523 4.235919 4.366913 4.985746 2.897167 11 H 4.747443 4.622835 4.770265 5.570908 3.515622 12 C 4.780720 4.613818 5.172629 5.284896 3.204826 13 H 4.819100 4.514531 5.178495 4.983763 3.041659 14 H 4.622773 4.701889 5.365618 5.389140 3.486173 15 C 3.457716 2.507004 2.755205 2.759526 1.526723 16 H 3.791639 2.804607 2.610249 3.182207 2.171579 17 H 4.300463 3.460036 3.782145 3.731108 2.169959 18 H 3.718816 2.705705 3.024095 2.505136 2.163085 19 O 2.670048 2.412613 3.366042 2.675936 1.431137 20 H 2.921187 2.563744 3.564790 2.412503 1.961166 21 O 6.204094 6.008080 6.483837 6.681725 4.566648 22 O 6.679234 6.633874 7.036235 7.430398 5.315108 6 7 8 9 10 6 C 0.000000 7 H 1.091565 0.000000 8 H 1.092700 1.751507 0.000000 9 C 1.527419 2.132335 2.152217 0.000000 10 H 2.169127 2.482985 3.063626 1.091421 0.000000 11 H 2.134463 2.400555 2.458708 1.090913 1.751340 12 C 2.556447 3.467848 2.795461 1.516409 2.141838 13 H 2.935487 3.909650 3.305643 2.181359 2.476351 14 H 2.785669 3.756864 2.583421 2.171809 3.062307 15 C 2.538213 2.842529 3.455972 3.054924 2.756343 16 H 2.774995 2.652038 3.785176 3.296884 2.815998 17 H 2.830404 3.304901 3.774998 2.775804 2.282828 18 H 3.482329 3.791580 4.275168 4.093582 3.807251 19 O 2.366461 3.297305 2.526988 3.054229 3.517814 20 H 3.213057 4.037049 3.402688 3.937442 4.265104 21 O 3.814689 4.558218 4.082229 2.435277 2.700677 22 O 4.258642 4.864287 4.321875 2.920399 3.365990 11 12 13 14 15 11 H 0.000000 12 C 2.115906 0.000000 13 H 3.042578 1.085945 0.000000 14 H 2.517335 1.089060 1.774257 0.000000 15 C 4.035442 3.698069 3.299899 4.335183 0.000000 16 H 4.100369 4.281476 4.075555 4.976009 1.090669 17 H 3.805897 3.165036 2.633837 3.982914 1.088883 18 H 5.101181 4.550395 3.971507 5.122225 1.091782 19 O 4.001459 2.923325 2.495520 2.965415 2.419117 20 H 4.922737 3.760267 3.148027 3.826353 2.598715 21 O 2.594706 1.448760 2.013441 2.060216 4.805356 22 O 2.565330 2.279541 3.142041 2.457578 5.742488 16 17 18 19 20 16 H 0.000000 17 H 1.769704 0.000000 18 H 1.763880 1.763891 0.000000 19 O 3.368167 2.641120 2.729662 0.000000 20 H 3.612763 2.904531 2.503569 0.958018 0.000000 21 O 5.273935 4.065568 5.667543 4.318126 5.092031 22 O 6.090910 5.125364 6.684459 5.164376 6.023168 21 22 21 O 0.000000 22 O 1.300752 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886745 1.057184 -1.448748 2 6 0 -2.984437 0.600510 -0.464191 3 1 0 -3.315214 1.361721 0.242906 4 1 0 -3.761043 -0.165640 -0.516217 5 6 0 -1.655438 -0.014244 -0.030393 6 6 0 -0.564348 1.059453 -0.073794 7 1 0 -0.927772 1.921767 0.488213 8 1 0 -0.466525 1.382421 -1.113079 9 6 0 0.813416 0.690959 0.473006 10 1 0 0.749735 0.414322 1.526864 11 1 0 1.446933 1.577403 0.418555 12 6 0 1.513401 -0.413459 -0.294965 13 1 0 1.056421 -1.387012 -0.144498 14 1 0 1.561275 -0.198823 -1.361592 15 6 0 -1.788860 -0.645331 1.353374 16 1 0 -1.988287 0.112711 2.111767 17 1 0 -0.880901 -1.180088 1.627807 18 1 0 -2.616289 -1.357494 1.366527 19 8 0 -1.264963 -1.011404 -0.979789 20 1 0 -1.951684 -1.677806 -1.025870 21 8 0 2.871200 -0.578581 0.182549 22 8 0 3.640974 0.398986 -0.196618 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6744456 0.7167645 0.7052703 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.3830759544 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.3679754763 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002810 -0.000708 0.000301 Ang= 0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046235974 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001622 -0.000010702 -0.000048463 2 6 0.000084128 -0.000083045 0.000051233 3 1 0.000049412 0.000013117 0.000040371 4 1 0.000003566 -0.000055027 -0.000011133 5 6 -0.000046974 -0.000098655 0.000082854 6 6 0.000098318 0.000108826 -0.000045945 7 1 0.000033871 0.000046337 0.000038656 8 1 -0.000052912 -0.000030423 -0.000012219 9 6 0.000060477 -0.000012123 -0.000034454 10 1 0.000019151 0.000000205 -0.000006879 11 1 0.000042606 -0.000009880 -0.000017953 12 6 0.000002692 0.000161501 0.000124851 13 1 -0.000114591 -0.000070416 -0.000060394 14 1 -0.000020053 -0.000009371 -0.000054455 15 6 -0.000129831 -0.000058919 -0.000093562 16 1 0.000010894 0.000045825 0.000000002 17 1 0.000001140 -0.000022048 -0.000009350 18 1 -0.000052788 -0.000004454 -0.000009309 19 8 0.000109357 0.000226956 -0.000057090 20 1 -0.000066465 -0.000113848 0.000106429 21 8 -0.000341465 -0.000473723 0.000225401 22 8 0.000307845 0.000449868 -0.000208593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473723 RMS 0.000123996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581766 RMS 0.000085416 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.54D-05 DEPred=-3.80D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 8.4853D-01 2.7665D-01 Trust test= 9.30D-01 RLast= 9.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00236 0.00275 0.00301 0.00391 0.00504 Eigenvalues --- 0.00803 0.01027 0.03261 0.03630 0.04480 Eigenvalues --- 0.04702 0.04893 0.05012 0.05284 0.05484 Eigenvalues --- 0.05498 0.05566 0.05569 0.06390 0.06778 Eigenvalues --- 0.08624 0.09082 0.11638 0.12338 0.12696 Eigenvalues --- 0.13794 0.15911 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16143 0.16334 0.16748 Eigenvalues --- 0.21980 0.22502 0.25357 0.26643 0.28802 Eigenvalues --- 0.28830 0.29517 0.30569 0.32986 0.33972 Eigenvalues --- 0.34031 0.34050 0.34081 0.34138 0.34184 Eigenvalues --- 0.34217 0.34293 0.34315 0.34432 0.34602 Eigenvalues --- 0.35230 0.37790 0.39905 0.53191 0.55825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.66156136D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83149 0.10969 -0.00294 0.06176 Iteration 1 RMS(Cart)= 0.00475456 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00004 -0.00010 0.00026 0.00017 2.05940 R2 2.06044 0.00002 -0.00007 0.00018 0.00011 2.06056 R3 2.06388 0.00004 -0.00008 0.00023 0.00015 2.06403 R4 2.88599 -0.00018 -0.00038 -0.00016 -0.00054 2.88545 R5 2.89393 0.00014 -0.00039 0.00099 0.00059 2.89452 R6 2.88509 -0.00007 -0.00042 0.00027 -0.00014 2.88494 R7 2.70446 -0.00010 0.00011 -0.00023 -0.00011 2.70434 R8 2.06276 0.00004 -0.00006 0.00022 0.00017 2.06293 R9 2.06490 0.00000 -0.00008 0.00016 0.00008 2.06498 R10 2.88640 -0.00006 -0.00027 0.00044 0.00018 2.88658 R11 2.06249 -0.00001 -0.00016 0.00025 0.00009 2.06257 R12 2.06153 0.00002 -0.00009 0.00020 0.00011 2.06164 R13 2.86560 -0.00014 -0.00038 0.00014 -0.00024 2.86536 R14 2.05214 0.00010 -0.00012 0.00031 0.00019 2.05233 R15 2.05803 0.00005 -0.00010 0.00028 0.00018 2.05820 R16 2.73776 -0.00002 0.00023 -0.00014 0.00008 2.73784 R17 2.06107 0.00003 -0.00007 0.00021 0.00014 2.06121 R18 2.05769 0.00001 -0.00011 0.00022 0.00010 2.05780 R19 2.06317 0.00004 -0.00009 0.00027 0.00018 2.06335 R20 1.81039 0.00013 -0.00011 0.00043 0.00033 1.81072 R21 2.45807 0.00058 0.00028 0.00086 0.00114 2.45921 A1 1.89711 0.00004 0.00006 0.00023 0.00028 1.89740 A2 1.89093 0.00000 0.00013 -0.00017 -0.00004 1.89089 A3 1.92551 0.00001 -0.00008 0.00021 0.00013 1.92564 A4 1.88065 0.00006 0.00004 0.00033 0.00036 1.88101 A5 1.93994 -0.00007 -0.00012 -0.00031 -0.00044 1.93951 A6 1.92831 -0.00004 -0.00002 -0.00027 -0.00028 1.92802 A7 1.90682 0.00003 0.00003 0.00020 0.00023 1.90705 A8 1.92601 -0.00013 0.00005 -0.00075 -0.00070 1.92531 A9 1.90654 0.00004 -0.00004 -0.00041 -0.00046 1.90608 A10 1.95818 0.00014 0.00018 0.00075 0.00093 1.95910 A11 1.84972 -0.00009 0.00001 -0.00007 -0.00006 1.84966 A12 1.91463 0.00001 -0.00023 0.00028 0.00005 1.91468 A13 1.87766 0.00011 0.00016 0.00022 0.00038 1.87804 A14 1.87336 -0.00001 0.00003 -0.00043 -0.00040 1.87296 A15 2.05260 -0.00018 -0.00026 -0.00004 -0.00031 2.05229 A16 1.86085 -0.00002 0.00005 0.00013 0.00018 1.86103 A17 1.88240 0.00004 0.00024 -0.00021 0.00003 1.88243 A18 1.90821 0.00007 -0.00019 0.00036 0.00017 1.90837 A19 1.93284 0.00007 0.00022 -0.00015 0.00008 1.93292 A20 1.88591 0.00012 0.00012 0.00026 0.00039 1.88629 A21 1.99411 -0.00026 -0.00049 0.00014 -0.00035 1.99376 A22 1.86297 -0.00004 0.00013 0.00000 0.00012 1.86310 A23 1.90852 0.00007 -0.00015 0.00015 -0.00001 1.90852 A24 1.87388 0.00005 0.00021 -0.00041 -0.00020 1.87367 A25 1.96981 -0.00001 -0.00012 0.00036 0.00024 1.97005 A26 1.95278 -0.00001 -0.00001 -0.00016 -0.00016 1.95262 A27 1.92699 -0.00002 -0.00024 0.00005 -0.00019 1.92680 A28 1.90804 -0.00003 0.00055 -0.00098 -0.00043 1.90762 A29 1.81991 0.00005 0.00011 0.00035 0.00046 1.82037 A30 1.87976 0.00002 -0.00029 0.00040 0.00011 1.87988 A31 1.93791 -0.00004 -0.00009 -0.00019 -0.00028 1.93763 A32 1.93753 0.00001 -0.00001 0.00003 0.00002 1.93755 A33 1.92493 -0.00002 -0.00017 0.00014 -0.00003 1.92490 A34 1.89500 0.00002 0.00020 -0.00013 0.00007 1.89506 A35 1.88221 0.00002 0.00007 -0.00002 0.00005 1.88226 A36 1.88448 0.00001 0.00002 0.00017 0.00019 1.88467 A37 1.89758 -0.00007 -0.00051 0.00005 -0.00046 1.89713 A38 1.95293 -0.00012 -0.00061 -0.00001 -0.00062 1.95231 D1 0.97360 -0.00005 0.00132 -0.00004 0.00128 0.97488 D2 3.13438 0.00006 0.00160 0.00054 0.00214 3.13652 D3 -1.04253 0.00002 0.00132 0.00016 0.00147 -1.04105 D4 -1.13217 -0.00006 0.00138 -0.00026 0.00112 -1.13105 D5 1.02861 0.00005 0.00166 0.00032 0.00198 1.03059 D6 3.13489 0.00001 0.00138 -0.00006 0.00131 3.13620 D7 3.06406 -0.00006 0.00143 -0.00029 0.00114 3.06520 D8 -1.05834 0.00005 0.00170 0.00029 0.00199 -1.05634 D9 1.04794 0.00001 0.00142 -0.00009 0.00133 1.04927 D10 0.89766 0.00001 0.00477 0.00088 0.00565 0.90331 D11 -1.09912 -0.00001 0.00462 0.00084 0.00545 -1.09366 D12 3.02542 0.00004 0.00504 0.00075 0.00579 3.03121 D13 -1.24403 0.00006 0.00457 0.00119 0.00575 -1.23828 D14 3.04238 0.00003 0.00441 0.00114 0.00556 3.04794 D15 0.88374 0.00008 0.00483 0.00106 0.00589 0.88963 D16 2.94988 0.00003 0.00474 0.00046 0.00520 2.95508 D17 0.95311 0.00000 0.00459 0.00042 0.00501 0.95811 D18 -1.20554 0.00005 0.00501 0.00033 0.00534 -1.20020 D19 -1.13903 -0.00003 0.00000 -0.00354 -0.00354 -1.14257 D20 3.03433 -0.00003 -0.00019 -0.00327 -0.00345 3.03088 D21 0.94636 -0.00004 -0.00009 -0.00359 -0.00368 0.94268 D22 0.99177 0.00001 0.00019 -0.00329 -0.00310 0.98867 D23 -1.11806 0.00001 0.00001 -0.00302 -0.00301 -1.12108 D24 3.07715 0.00000 0.00010 -0.00335 -0.00324 3.07391 D25 3.04273 -0.00001 0.00017 -0.00273 -0.00257 3.04016 D26 0.93290 -0.00001 -0.00002 -0.00246 -0.00248 0.93042 D27 -1.15507 -0.00002 0.00008 -0.00279 -0.00271 -1.15778 D28 -1.02628 -0.00002 0.00112 -0.00549 -0.00437 -1.03064 D29 -3.07869 -0.00002 0.00110 -0.00549 -0.00438 -3.08307 D30 1.08694 -0.00014 0.00101 -0.00650 -0.00548 1.08145 D31 -1.05219 -0.00003 0.00057 0.00080 0.00138 -1.05081 D32 -3.08686 -0.00009 0.00022 0.00074 0.00096 -3.08590 D33 1.11209 -0.00007 0.00018 0.00098 0.00116 1.11325 D34 1.07314 0.00003 0.00080 0.00089 0.00169 1.07483 D35 -0.96153 -0.00003 0.00045 0.00082 0.00127 -0.96026 D36 -3.04576 -0.00001 0.00040 0.00107 0.00147 -3.04429 D37 3.09001 0.00007 0.00089 0.00111 0.00201 3.09202 D38 1.05535 0.00001 0.00054 0.00105 0.00159 1.05693 D39 -1.02889 0.00002 0.00050 0.00129 0.00179 -1.02710 D40 -1.23946 0.00007 0.00047 0.00250 0.00297 -1.23649 D41 0.92134 0.00002 0.00110 0.00136 0.00246 0.92380 D42 3.01470 0.00003 0.00057 0.00180 0.00237 3.01707 D43 0.93779 0.00003 0.00029 0.00252 0.00281 0.94060 D44 3.09860 -0.00002 0.00092 0.00138 0.00230 3.10089 D45 -1.09123 -0.00002 0.00038 0.00182 0.00221 -1.08902 D46 2.95273 0.00005 0.00047 0.00237 0.00284 2.95557 D47 -1.16966 0.00000 0.00110 0.00123 0.00233 -1.16732 D48 0.92371 0.00001 0.00057 0.00167 0.00224 0.92595 D49 -1.27128 0.00003 -0.00083 0.00332 0.00248 -1.26880 D50 2.89146 0.00001 -0.00063 0.00265 0.00203 2.89348 D51 0.86551 0.00001 -0.00118 0.00342 0.00224 0.86775 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.019732 0.001800 NO RMS Displacement 0.004754 0.001200 NO Predicted change in Energy=-2.948647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.852873 0.938020 -1.609208 2 6 0 -2.978761 0.577248 -0.588602 3 1 0 -3.319368 1.404163 0.035231 4 1 0 -3.760779 -0.185267 -0.587624 5 6 0 -1.666811 -0.002787 -0.065332 6 6 0 -0.564981 1.054962 -0.180604 7 1 0 -0.931924 1.967002 0.293994 8 1 0 -0.442407 1.282470 -1.242347 9 6 0 0.797438 0.726357 0.426956 10 1 0 0.708723 0.544059 1.499428 11 1 0 1.440388 1.599765 0.308662 12 6 0 1.503238 -0.446464 -0.225313 13 1 0 1.032584 -1.399504 -0.002383 14 1 0 1.577803 -0.325697 -1.305179 15 6 0 -1.841759 -0.501493 1.366916 16 1 0 -2.050479 0.325776 2.046463 17 1 0 -0.947301 -1.017364 1.712762 18 1 0 -2.678030 -1.201141 1.424716 19 8 0 -1.262040 -1.086653 -0.907577 20 1 0 -1.952096 -1.751446 -0.905615 21 8 0 2.847931 -0.580573 0.297035 22 8 0 3.635298 0.356332 -0.145453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089789 0.000000 3 H 1.771747 1.090399 0.000000 4 H 1.769096 1.092238 1.763259 0.000000 5 C 2.162271 1.526913 2.172686 2.165824 0.000000 6 C 2.699821 2.494194 2.784811 3.452095 1.531714 7 H 2.893272 2.626772 2.466502 3.662231 2.132895 8 H 2.462434 2.712529 3.150225 3.687073 2.129886 9 C 4.185156 3.913217 4.190579 4.757917 2.616585 10 H 4.743816 4.237748 4.371404 4.986397 2.896667 11 H 4.748497 4.623797 4.771614 5.571518 3.516067 12 C 4.775737 4.611754 5.172062 5.282932 3.204942 13 H 4.810684 4.510220 5.177011 4.979278 3.039986 14 H 4.617392 4.700114 5.363898 5.388420 3.488411 15 C 3.457147 2.506094 2.754676 2.757330 1.526647 16 H 3.792441 2.805087 2.611139 3.181935 2.171366 17 H 4.300025 3.459175 3.782143 3.728247 2.169949 18 H 3.716353 2.703064 3.021522 2.500772 2.163067 19 O 2.668771 2.411937 3.365360 2.675549 1.431077 20 H 2.922271 2.564635 3.565458 2.413580 1.960936 21 O 6.199924 6.006267 6.484080 6.679367 4.565966 22 O 6.676624 6.632569 7.035480 7.429052 5.314861 6 7 8 9 10 6 C 0.000000 7 H 1.091654 0.000000 8 H 1.092741 1.751729 0.000000 9 C 1.527513 2.132504 2.152452 0.000000 10 H 2.169298 2.483860 3.063933 1.091467 0.000000 11 H 2.134876 2.400613 2.459924 1.090973 1.751505 12 C 2.556132 3.467638 2.794478 1.516284 2.141756 13 H 2.934004 3.909027 3.302438 2.181493 2.477451 14 H 2.786111 3.756668 2.582905 2.171653 3.062286 15 C 2.539200 2.841202 3.456728 3.058840 2.759656 16 H 2.774570 2.648760 3.783838 3.300590 2.821363 17 H 2.832938 3.304478 3.778469 2.781721 2.286038 18 H 3.483106 3.790059 4.275461 4.097517 3.810696 19 O 2.366621 3.298114 2.529153 3.051136 3.512379 20 H 3.213355 4.038151 3.405466 3.933851 4.258349 21 O 3.814589 4.558229 4.082518 2.435050 2.699400 22 O 4.258130 4.862807 4.323030 2.918565 3.362397 11 12 13 14 15 11 H 0.000000 12 C 2.115688 0.000000 13 H 3.042806 1.086047 0.000000 14 H 2.516103 1.089154 1.774149 0.000000 15 C 4.038277 3.705027 3.308059 4.343318 0.000000 16 H 4.102334 4.287915 4.084071 4.982203 1.090744 17 H 3.810763 3.176035 2.647205 3.995312 1.088939 18 H 5.104118 4.557974 3.980529 5.131359 1.091878 19 O 3.999900 2.919262 2.486473 2.966792 2.419051 20 H 4.920776 3.755678 3.138153 3.827872 2.595949 21 O 2.595224 1.448804 2.013898 2.060407 4.810831 22 O 2.563197 2.279592 3.142857 2.458336 5.746415 16 17 18 19 20 16 H 0.000000 17 H 1.769854 0.000000 18 H 1.764048 1.764134 0.000000 19 O 3.367928 2.640083 2.730884 0.000000 20 H 3.610996 2.899032 2.502051 0.958191 0.000000 21 O 5.279809 4.074169 5.673889 4.312664 5.085034 22 O 6.093725 5.132272 6.689489 5.162070 6.019929 21 22 21 O 0.000000 22 O 1.301358 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.882348 1.046351 -1.459995 2 6 0 -2.982711 0.597358 -0.472082 3 1 0 -3.315101 1.363981 0.228472 4 1 0 -3.759062 -0.169411 -0.520318 5 6 0 -1.655244 -0.013960 -0.029831 6 6 0 -0.563840 1.059718 -0.076748 7 1 0 -0.926516 1.923838 0.483136 8 1 0 -0.466764 1.379489 -1.117135 9 6 0 0.814185 0.692024 0.470193 10 1 0 0.750879 0.416668 1.524456 11 1 0 1.448082 1.578176 0.414240 12 6 0 1.513490 -0.413423 -0.296669 13 1 0 1.054759 -1.386414 -0.147165 14 1 0 1.562923 -0.198850 -1.363333 15 6 0 -1.794428 -0.636483 1.357160 16 1 0 -1.993717 0.126857 2.110365 17 1 0 -0.888777 -1.172278 1.637354 18 1 0 -2.624187 -1.346040 1.372158 19 8 0 -1.261785 -1.017047 -0.971631 20 1 0 -1.946872 -1.685720 -1.012401 21 8 0 2.870496 -0.580135 0.182679 22 8 0 3.641037 0.398675 -0.193793 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6748117 0.7168415 0.7052992 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.3831682566 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.3680750939 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002499 0.000309 0.000084 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046238540 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010843 -0.000007941 0.000020709 2 6 -0.000015112 0.000045051 -0.000008458 3 1 0.000002133 -0.000004377 -0.000010879 4 1 0.000023482 0.000012008 -0.000008222 5 6 0.000021195 -0.000055267 0.000019332 6 6 0.000016323 -0.000000481 0.000028052 7 1 0.000001138 -0.000017168 -0.000012111 8 1 -0.000013122 -0.000015722 0.000019599 9 6 -0.000035482 -0.000006611 -0.000028232 10 1 -0.000000854 -0.000001229 -0.000025094 11 1 -0.000013218 -0.000026160 0.000005058 12 6 0.000045720 0.000009237 0.000115615 13 1 -0.000003538 0.000028940 -0.000007319 14 1 0.000000168 -0.000005331 -0.000008191 15 6 0.000003701 0.000002484 -0.000003486 16 1 0.000002752 -0.000014433 -0.000011427 17 1 0.000002388 0.000011780 -0.000006412 18 1 0.000012778 0.000021251 -0.000007658 19 8 -0.000058334 0.000026981 -0.000074247 20 1 0.000057848 -0.000001543 0.000055356 21 8 -0.000083168 -0.000034610 -0.000045167 22 8 0.000044042 0.000033141 -0.000006818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115615 RMS 0.000030330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059143 RMS 0.000019329 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.57D-06 DEPred=-2.95D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0484D-02 Trust test= 8.70D-01 RLast= 2.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00285 0.00296 0.00386 0.00547 Eigenvalues --- 0.00700 0.00886 0.03267 0.03623 0.04496 Eigenvalues --- 0.04698 0.04913 0.05031 0.05226 0.05484 Eigenvalues --- 0.05498 0.05562 0.05571 0.06406 0.06855 Eigenvalues --- 0.08617 0.09071 0.11645 0.12324 0.12632 Eigenvalues --- 0.13836 0.15893 0.15969 0.16000 0.16000 Eigenvalues --- 0.16005 0.16016 0.16160 0.16330 0.16995 Eigenvalues --- 0.22288 0.22490 0.26093 0.27130 0.28790 Eigenvalues --- 0.29084 0.29591 0.30634 0.32850 0.33976 Eigenvalues --- 0.34030 0.34057 0.34096 0.34148 0.34202 Eigenvalues --- 0.34210 0.34290 0.34406 0.34451 0.34848 Eigenvalues --- 0.35859 0.37794 0.39522 0.53132 0.55025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.45317832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04196 0.01914 -0.01565 -0.02721 -0.01824 Iteration 1 RMS(Cart)= 0.00320523 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00002 0.00006 -0.00004 0.00001 2.05942 R2 2.06056 -0.00001 0.00004 -0.00002 0.00002 2.06058 R3 2.06403 -0.00002 0.00004 -0.00005 -0.00001 2.06402 R4 2.88545 0.00002 0.00018 -0.00013 0.00005 2.88550 R5 2.89452 -0.00006 0.00014 -0.00012 0.00002 2.89454 R6 2.88494 -0.00004 0.00018 -0.00023 -0.00004 2.88490 R7 2.70434 -0.00001 -0.00006 -0.00010 -0.00015 2.70419 R8 2.06293 -0.00002 0.00004 -0.00003 0.00000 2.06293 R9 2.06498 -0.00002 0.00004 -0.00007 -0.00003 2.06496 R10 2.88658 -0.00004 0.00005 -0.00015 -0.00011 2.88648 R11 2.06257 -0.00002 0.00009 -0.00007 0.00002 2.06259 R12 2.06164 -0.00003 0.00005 -0.00008 -0.00002 2.06162 R13 2.86536 -0.00004 0.00015 -0.00027 -0.00011 2.86525 R14 2.05233 -0.00003 0.00009 -0.00004 0.00005 2.05238 R15 2.05820 0.00001 0.00006 0.00006 0.00012 2.05832 R16 2.73784 -0.00005 -0.00012 -0.00018 -0.00030 2.73754 R17 2.06121 -0.00002 0.00004 -0.00003 0.00001 2.06122 R18 2.05780 -0.00001 0.00006 0.00000 0.00006 2.05786 R19 2.06335 -0.00002 0.00005 -0.00004 0.00001 2.06336 R20 1.81072 -0.00004 0.00006 -0.00002 0.00005 1.81076 R21 2.45921 0.00005 -0.00009 0.00035 0.00026 2.45947 A1 1.89740 -0.00001 -0.00002 0.00006 0.00005 1.89744 A2 1.89089 -0.00001 -0.00007 -0.00009 -0.00016 1.89073 A3 1.92564 0.00001 0.00004 0.00008 0.00011 1.92576 A4 1.88101 0.00000 0.00000 0.00017 0.00017 1.88118 A5 1.93951 0.00001 0.00006 -0.00005 0.00001 1.93951 A6 1.92802 -0.00001 -0.00001 -0.00017 -0.00018 1.92784 A7 1.90705 0.00000 0.00005 0.00001 0.00005 1.90711 A8 1.92531 0.00002 0.00001 -0.00004 -0.00003 1.92528 A9 1.90608 0.00000 0.00010 0.00001 0.00012 1.90620 A10 1.95910 -0.00002 -0.00007 -0.00005 -0.00012 1.95899 A11 1.84966 0.00000 -0.00017 -0.00006 -0.00023 1.84943 A12 1.91468 0.00001 0.00008 0.00012 0.00021 1.91489 A13 1.87804 0.00002 0.00010 0.00014 0.00024 1.87827 A14 1.87296 -0.00001 -0.00009 -0.00020 -0.00029 1.87267 A15 2.05229 -0.00004 -0.00011 -0.00034 -0.00046 2.05184 A16 1.86103 0.00000 0.00004 0.00013 0.00017 1.86120 A17 1.88243 0.00000 0.00004 0.00000 0.00003 1.88246 A18 1.90837 0.00003 0.00005 0.00031 0.00036 1.90873 A19 1.93292 0.00000 -0.00013 -0.00008 -0.00021 1.93270 A20 1.88629 0.00000 0.00005 0.00021 0.00027 1.88656 A21 1.99376 0.00001 0.00001 -0.00007 -0.00006 1.99370 A22 1.86310 0.00000 0.00000 0.00007 0.00007 1.86317 A23 1.90852 -0.00001 0.00005 -0.00017 -0.00012 1.90839 A24 1.87367 0.00000 0.00002 0.00006 0.00008 1.87375 A25 1.97005 -0.00003 0.00006 -0.00009 -0.00004 1.97002 A26 1.95262 -0.00001 0.00000 -0.00009 -0.00010 1.95252 A27 1.92680 0.00006 0.00013 0.00025 0.00038 1.92718 A28 1.90762 0.00001 -0.00028 -0.00020 -0.00048 1.90713 A29 1.82037 -0.00001 -0.00007 0.00020 0.00013 1.82049 A30 1.87988 -0.00002 0.00018 -0.00005 0.00013 1.88001 A31 1.93763 0.00000 0.00004 -0.00009 -0.00006 1.93757 A32 1.93755 -0.00001 -0.00001 -0.00007 -0.00008 1.93747 A33 1.92490 -0.00001 0.00008 -0.00005 0.00003 1.92493 A34 1.89506 0.00000 -0.00010 0.00002 -0.00008 1.89499 A35 1.88226 0.00000 -0.00002 0.00002 0.00000 1.88226 A36 1.88467 0.00001 0.00001 0.00019 0.00020 1.88487 A37 1.89713 0.00000 0.00021 -0.00019 0.00002 1.89715 A38 1.95231 0.00004 0.00019 -0.00007 0.00012 1.95243 D1 0.97488 0.00001 -0.00083 0.00035 -0.00048 0.97440 D2 3.13652 -0.00001 -0.00088 0.00027 -0.00061 3.13591 D3 -1.04105 0.00001 -0.00071 0.00041 -0.00030 -1.04135 D4 -1.13105 0.00001 -0.00087 0.00025 -0.00062 -1.13167 D5 1.03059 -0.00001 -0.00092 0.00017 -0.00075 1.02984 D6 3.13620 0.00001 -0.00075 0.00031 -0.00044 3.13576 D7 3.06520 0.00000 -0.00090 0.00018 -0.00071 3.06449 D8 -1.05634 -0.00002 -0.00095 0.00010 -0.00085 -1.05719 D9 1.04927 0.00000 -0.00078 0.00024 -0.00053 1.04873 D10 0.90331 -0.00001 -0.00056 -0.00257 -0.00313 0.90018 D11 -1.09366 -0.00001 -0.00061 -0.00269 -0.00330 -1.09696 D12 3.03121 -0.00001 -0.00051 -0.00270 -0.00321 3.02800 D13 -1.23828 -0.00001 -0.00056 -0.00249 -0.00305 -1.24132 D14 3.04794 -0.00001 -0.00060 -0.00261 -0.00322 3.04472 D15 0.88963 -0.00002 -0.00051 -0.00262 -0.00313 0.88650 D16 2.95508 -0.00001 -0.00051 -0.00258 -0.00309 2.95200 D17 0.95811 -0.00001 -0.00056 -0.00270 -0.00326 0.95486 D18 -1.20020 -0.00001 -0.00046 -0.00271 -0.00317 -1.20337 D19 -1.14257 0.00001 -0.00013 -0.00037 -0.00050 -1.14307 D20 3.03088 0.00001 -0.00003 -0.00028 -0.00031 3.03057 D21 0.94268 0.00000 -0.00009 -0.00044 -0.00052 0.94215 D22 0.98867 0.00000 -0.00012 -0.00042 -0.00054 0.98813 D23 -1.12108 0.00000 -0.00002 -0.00033 -0.00034 -1.12142 D24 3.07391 0.00000 -0.00008 -0.00048 -0.00056 3.07335 D25 3.04016 -0.00001 -0.00032 -0.00044 -0.00076 3.03940 D26 0.93042 0.00000 -0.00022 -0.00035 -0.00057 0.92985 D27 -1.15778 -0.00001 -0.00027 -0.00051 -0.00078 -1.15856 D28 -1.03064 -0.00005 -0.00083 -0.00519 -0.00602 -1.03666 D29 -3.08307 -0.00005 -0.00084 -0.00518 -0.00602 -3.08909 D30 1.08145 -0.00002 -0.00070 -0.00515 -0.00586 1.07560 D31 -1.05081 0.00000 -0.00108 -0.00110 -0.00218 -1.05299 D32 -3.08590 -0.00001 -0.00104 -0.00126 -0.00230 -3.08820 D33 1.11325 -0.00001 -0.00111 -0.00145 -0.00256 1.11070 D34 1.07483 -0.00001 -0.00100 -0.00116 -0.00216 1.07267 D35 -0.96026 -0.00001 -0.00096 -0.00132 -0.00228 -0.96254 D36 -3.04429 -0.00002 -0.00103 -0.00151 -0.00253 -3.04682 D37 3.09202 0.00001 -0.00091 -0.00084 -0.00175 3.09027 D38 1.05693 0.00001 -0.00087 -0.00100 -0.00187 1.05506 D39 -1.02710 0.00000 -0.00094 -0.00119 -0.00212 -1.02922 D40 -1.23649 0.00001 0.00031 0.00095 0.00126 -1.23523 D41 0.92380 0.00000 -0.00003 0.00055 0.00052 0.92432 D42 3.01707 0.00000 0.00028 0.00060 0.00088 3.01795 D43 0.94060 0.00001 0.00019 0.00065 0.00084 0.94144 D44 3.10089 -0.00001 -0.00015 0.00025 0.00010 3.10099 D45 -1.08902 -0.00001 0.00016 0.00030 0.00046 -1.08857 D46 2.95557 0.00001 0.00022 0.00068 0.00090 2.95647 D47 -1.16732 -0.00001 -0.00012 0.00028 0.00016 -1.16716 D48 0.92595 -0.00001 0.00019 0.00033 0.00052 0.92647 D49 -1.26880 0.00000 0.00046 0.00097 0.00143 -1.26737 D50 2.89348 0.00000 0.00037 0.00083 0.00120 2.89468 D51 0.86775 0.00001 0.00065 0.00098 0.00163 0.86938 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008888 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-5.994096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855693 0.940838 -1.607183 2 6 0 -2.979647 0.577995 -0.587067 3 1 0 -3.319844 1.403429 0.038970 4 1 0 -3.761021 -0.185172 -0.586479 5 6 0 -1.666514 -0.002276 -0.066962 6 6 0 -0.565277 1.056071 -0.182534 7 1 0 -0.932761 1.968351 0.291188 8 1 0 -0.442495 1.282542 -1.244461 9 6 0 0.796760 0.728179 0.426126 10 1 0 0.707487 0.548762 1.499048 11 1 0 1.440546 1.600668 0.305714 12 6 0 1.501609 -0.447072 -0.222647 13 1 0 1.029373 -1.398950 0.002021 14 1 0 1.576775 -0.329164 -1.302850 15 6 0 -1.838734 -0.503025 1.364880 16 1 0 -2.046051 0.323327 2.045978 17 1 0 -0.943522 -1.019315 1.708248 18 1 0 -2.674976 -1.202662 1.423322 19 8 0 -1.262520 -1.084503 -0.911546 20 1 0 -1.949823 -1.752149 -0.905285 21 8 0 2.845678 -0.581917 0.300676 22 8 0 3.634442 0.353807 -0.142228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089797 0.000000 3 H 1.771791 1.090411 0.000000 4 H 1.768998 1.092232 1.763371 0.000000 5 C 2.162381 1.526938 2.172723 2.165712 0.000000 6 C 2.699798 2.494270 2.785203 3.452048 1.531723 7 H 2.890894 2.625673 2.465951 3.661559 2.133081 8 H 2.464114 2.713981 3.152926 3.687783 2.129667 9 C 4.185688 3.912845 4.189544 4.757409 2.616184 10 H 4.743274 4.236470 4.368258 4.985544 2.896879 11 H 4.748918 4.623961 4.771935 5.571492 3.515983 12 C 4.778004 4.611423 5.170997 5.281689 3.202981 13 H 4.812264 4.508611 5.174010 4.976692 3.036983 14 H 4.620855 4.700667 5.364628 5.387577 3.486144 15 C 3.457182 2.506069 2.754322 2.757539 1.526624 16 H 3.792417 2.805242 2.610987 3.182692 2.171309 17 H 4.300079 3.459143 3.781942 3.728253 2.169898 18 H 3.716344 2.702818 3.020595 2.500816 2.163070 19 O 2.669104 2.411994 3.365393 2.675252 1.430996 20 H 2.926677 2.567367 3.567386 2.416090 1.960895 21 O 6.201963 6.005655 6.482573 6.677793 4.564101 22 O 6.679263 6.632820 7.035384 7.428373 5.313435 6 7 8 9 10 6 C 0.000000 7 H 1.091655 0.000000 8 H 1.092728 1.751831 0.000000 9 C 1.527457 2.132481 2.152656 0.000000 10 H 2.169103 2.482855 3.063940 1.091477 0.000000 11 H 2.135017 2.401663 2.459692 1.090961 1.751550 12 C 2.555987 3.467629 2.795570 1.516224 2.141624 13 H 2.933274 3.907979 3.303106 2.181434 2.477556 14 H 2.786104 3.757300 2.584272 2.171579 3.062197 15 C 2.539087 2.842763 3.456356 3.056625 2.758170 16 H 2.774143 2.650435 3.783976 3.296878 2.816367 17 H 2.832905 3.306708 3.777309 2.779596 2.286583 18 H 3.483027 3.791090 4.275193 4.095791 3.809761 19 O 2.366361 3.297761 2.527089 3.052182 3.515601 20 H 3.213322 4.038327 3.405353 3.932989 4.258675 21 O 3.814592 4.558570 4.083594 2.435191 2.699332 22 O 4.258220 4.863532 4.324220 2.918153 3.361378 11 12 13 14 15 11 H 0.000000 12 C 2.115688 0.000000 13 H 3.042861 1.086072 0.000000 14 H 2.516007 1.089215 1.773916 0.000000 15 C 4.037454 3.698820 3.299410 4.337363 0.000000 16 H 4.100789 4.280896 4.074584 4.976471 1.090749 17 H 3.809881 3.167726 2.635839 3.986843 1.088973 18 H 5.103453 4.552362 3.972509 5.125662 1.091883 19 O 3.999804 2.919128 2.487218 2.963993 2.419144 20 H 4.919604 3.752547 3.134257 3.823590 2.593512 21 O 2.595785 1.448645 2.013878 2.060411 4.804423 22 O 2.562908 2.279660 3.143143 2.459163 5.741184 16 17 18 19 20 16 H 0.000000 17 H 1.769836 0.000000 18 H 1.764055 1.764294 0.000000 19 O 3.367916 2.639950 2.731411 0.000000 20 H 3.609268 2.894866 2.500039 0.958215 0.000000 21 O 5.272055 4.065786 5.667741 4.312699 5.081400 22 O 6.087460 5.125181 6.684482 5.161475 6.016754 21 22 21 O 0.000000 22 O 1.301496 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886719 1.050053 -1.453216 2 6 0 -2.983976 0.597237 -0.466730 3 1 0 -3.315646 1.360758 0.237561 4 1 0 -3.759320 -0.170472 -0.516073 5 6 0 -1.654657 -0.014102 -0.030020 6 6 0 -0.564477 1.060862 -0.076268 7 1 0 -0.927653 1.924093 0.484665 8 1 0 -0.468338 1.381534 -1.116450 9 6 0 0.813896 0.693540 0.469888 10 1 0 0.751158 0.419085 1.524431 11 1 0 1.448058 1.579410 0.412719 12 6 0 1.512224 -0.412895 -0.296322 13 1 0 1.052605 -1.385410 -0.146261 14 1 0 1.561155 -0.199197 -1.363247 15 6 0 -1.789471 -0.641156 1.355336 16 1 0 -1.987018 0.119689 2.111526 17 1 0 -0.882573 -1.177156 1.631200 18 1 0 -2.618792 -1.351231 1.370481 19 8 0 -1.262387 -1.013457 -0.976151 20 1 0 -1.944280 -1.685620 -1.013510 21 8 0 2.869173 -0.580560 0.182375 22 8 0 3.640230 0.398211 -0.193616 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6745724 0.7173075 0.7056861 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4399212281 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4248179161 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001101 -0.000229 -0.000105 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046239317 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003678 -0.000006988 0.000027950 2 6 -0.000024456 0.000009033 -0.000019967 3 1 0.000001978 -0.000011975 -0.000015201 4 1 0.000014923 0.000022394 -0.000005865 5 6 0.000002581 0.000038312 0.000046775 6 6 0.000000554 -0.000024092 0.000029026 7 1 0.000005125 -0.000021574 -0.000020693 8 1 0.000003569 0.000000976 0.000022842 9 6 0.000003173 0.000006600 -0.000004207 10 1 0.000006839 0.000009386 -0.000024747 11 1 -0.000018526 -0.000019155 0.000009171 12 6 -0.000004315 0.000005001 -0.000031285 13 1 0.000034829 0.000031572 0.000014665 14 1 0.000010566 0.000000921 0.000024731 15 6 0.000012949 -0.000009975 -0.000004369 16 1 -0.000001921 -0.000022665 -0.000015791 17 1 -0.000030518 0.000009388 0.000003944 18 1 0.000016270 0.000015187 0.000001307 19 8 -0.000081790 -0.000037081 -0.000066284 20 1 0.000058469 0.000021019 0.000034510 21 8 0.000032758 0.000039257 -0.000026046 22 8 -0.000046735 -0.000055541 0.000019535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081790 RMS 0.000025943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107330 RMS 0.000020450 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.77D-07 DEPred=-5.99D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00242 0.00296 0.00316 0.00364 0.00455 Eigenvalues --- 0.00537 0.00848 0.03289 0.03628 0.04515 Eigenvalues --- 0.04740 0.04923 0.05024 0.05424 0.05497 Eigenvalues --- 0.05511 0.05568 0.05577 0.06391 0.06941 Eigenvalues --- 0.08625 0.09079 0.11649 0.12366 0.12753 Eigenvalues --- 0.13864 0.15943 0.15988 0.16000 0.16003 Eigenvalues --- 0.16012 0.16061 0.16207 0.16499 0.17025 Eigenvalues --- 0.22219 0.23123 0.26083 0.27600 0.28771 Eigenvalues --- 0.29121 0.29574 0.30702 0.33701 0.33993 Eigenvalues --- 0.34032 0.34060 0.34114 0.34157 0.34199 Eigenvalues --- 0.34229 0.34294 0.34461 0.34506 0.34955 Eigenvalues --- 0.36143 0.38258 0.41641 0.54554 0.57400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00119491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26284 -0.19863 -0.06852 -0.00636 0.01068 Iteration 1 RMS(Cart)= 0.00096526 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00003 0.00001 -0.00007 -0.00006 2.05936 R2 2.06058 -0.00002 0.00001 -0.00004 -0.00004 2.06054 R3 2.06402 -0.00003 0.00000 -0.00007 -0.00007 2.06395 R4 2.88550 0.00001 -0.00006 0.00011 0.00005 2.88554 R5 2.89454 0.00000 0.00004 0.00000 0.00004 2.89458 R6 2.88490 -0.00001 -0.00005 -0.00001 -0.00005 2.88485 R7 2.70419 0.00002 -0.00004 0.00001 -0.00003 2.70416 R8 2.06293 -0.00003 0.00001 -0.00008 -0.00008 2.06285 R9 2.06496 -0.00002 -0.00001 -0.00006 -0.00007 2.06489 R10 2.88648 0.00001 0.00000 -0.00006 -0.00006 2.88642 R11 2.06259 -0.00003 0.00000 -0.00005 -0.00005 2.06254 R12 2.06162 -0.00003 -0.00001 -0.00007 -0.00008 2.06154 R13 2.86525 -0.00001 -0.00006 -0.00001 -0.00008 2.86517 R14 2.05238 -0.00004 0.00001 -0.00007 -0.00006 2.05232 R15 2.05832 -0.00002 0.00003 -0.00004 0.00000 2.05832 R16 2.73754 -0.00001 -0.00005 -0.00016 -0.00022 2.73733 R17 2.06122 -0.00003 0.00001 -0.00007 -0.00006 2.06115 R18 2.05786 -0.00003 0.00001 -0.00006 -0.00004 2.05782 R19 2.06336 -0.00002 0.00001 -0.00005 -0.00005 2.06331 R20 1.81076 -0.00006 0.00003 -0.00009 -0.00006 1.81070 R21 2.45947 -0.00007 0.00016 -0.00012 0.00004 2.45951 A1 1.89744 0.00000 0.00003 -0.00004 0.00000 1.89744 A2 1.89073 0.00000 -0.00003 -0.00007 -0.00010 1.89063 A3 1.92576 -0.00001 0.00004 -0.00010 -0.00006 1.92569 A4 1.88118 -0.00001 0.00007 0.00005 0.00012 1.88130 A5 1.93951 0.00001 -0.00004 0.00009 0.00005 1.93957 A6 1.92784 0.00001 -0.00006 0.00005 -0.00001 1.92783 A7 1.90711 -0.00002 0.00001 -0.00010 -0.00008 1.90702 A8 1.92528 0.00001 -0.00007 0.00005 -0.00003 1.92526 A9 1.90620 -0.00001 -0.00004 -0.00006 -0.00010 1.90610 A10 1.95899 0.00001 0.00005 0.00009 0.00014 1.95913 A11 1.84943 0.00001 0.00000 -0.00007 -0.00007 1.84936 A12 1.91489 0.00000 0.00005 0.00008 0.00013 1.91503 A13 1.87827 -0.00004 0.00004 -0.00004 0.00000 1.87827 A14 1.87267 -0.00002 -0.00008 -0.00013 -0.00021 1.87247 A15 2.05184 0.00011 -0.00007 0.00032 0.00025 2.05208 A16 1.86120 0.00001 0.00004 -0.00009 -0.00005 1.86115 A17 1.88246 -0.00003 -0.00003 0.00000 -0.00003 1.88243 A18 1.90873 -0.00004 0.00011 -0.00009 0.00002 1.90875 A19 1.93270 -0.00001 -0.00003 -0.00003 -0.00006 1.93265 A20 1.88656 -0.00002 0.00007 -0.00006 0.00001 1.88657 A21 1.99370 0.00005 0.00001 0.00011 0.00012 1.99382 A22 1.86317 0.00000 0.00001 -0.00007 -0.00006 1.86311 A23 1.90839 -0.00001 -0.00004 0.00008 0.00004 1.90844 A24 1.87375 -0.00001 -0.00003 -0.00004 -0.00006 1.87369 A25 1.97002 -0.00001 0.00000 -0.00002 -0.00002 1.97000 A26 1.95252 0.00000 -0.00004 0.00011 0.00007 1.95259 A27 1.92718 0.00002 0.00006 0.00017 0.00024 1.92742 A28 1.90713 0.00001 -0.00011 -0.00002 -0.00014 1.90700 A29 1.82049 -0.00002 0.00008 -0.00031 -0.00023 1.82027 A30 1.88001 -0.00001 0.00001 0.00005 0.00006 1.88007 A31 1.93757 0.00000 -0.00004 -0.00003 -0.00007 1.93750 A32 1.93747 0.00002 -0.00001 0.00018 0.00016 1.93763 A33 1.92493 0.00000 -0.00001 0.00000 -0.00001 1.92492 A34 1.89499 -0.00001 0.00000 -0.00006 -0.00006 1.89493 A35 1.88226 0.00000 0.00001 -0.00010 -0.00010 1.88216 A36 1.88487 -0.00001 0.00006 0.00001 0.00007 1.88494 A37 1.89715 0.00000 -0.00005 0.00002 -0.00004 1.89711 A38 1.95243 -0.00001 -0.00002 -0.00007 -0.00010 1.95233 D1 0.97440 0.00000 0.00014 -0.00106 -0.00092 0.97348 D2 3.13591 0.00000 0.00017 -0.00098 -0.00082 3.13509 D3 -1.04135 0.00000 0.00016 -0.00090 -0.00073 -1.04209 D4 -1.13167 0.00000 0.00010 -0.00101 -0.00091 -1.13258 D5 1.02984 0.00001 0.00013 -0.00093 -0.00081 1.02903 D6 3.13576 0.00000 0.00012 -0.00085 -0.00073 3.13504 D7 3.06449 0.00000 0.00008 -0.00118 -0.00109 3.06340 D8 -1.05719 0.00000 0.00011 -0.00110 -0.00099 -1.05818 D9 1.04873 -0.00001 0.00010 -0.00101 -0.00091 1.04783 D10 0.90018 0.00000 -0.00069 0.00017 -0.00053 0.89965 D11 -1.09696 0.00001 -0.00072 0.00035 -0.00036 -1.09732 D12 3.02800 0.00001 -0.00075 0.00035 -0.00040 3.02760 D13 -1.24132 -0.00001 -0.00064 0.00011 -0.00053 -1.24185 D14 3.04472 0.00001 -0.00067 0.00030 -0.00037 3.04436 D15 0.88650 0.00000 -0.00070 0.00030 -0.00040 0.88610 D16 2.95200 -0.00002 -0.00073 0.00001 -0.00073 2.95127 D17 0.95486 0.00000 -0.00076 0.00019 -0.00056 0.95429 D18 -1.20337 -0.00001 -0.00079 0.00019 -0.00060 -1.20397 D19 -1.14307 0.00001 -0.00036 0.00028 -0.00008 -1.14315 D20 3.03057 0.00000 -0.00033 0.00026 -0.00007 3.03050 D21 0.94215 0.00000 -0.00039 0.00013 -0.00025 0.94190 D22 0.98813 0.00000 -0.00037 0.00026 -0.00011 0.98802 D23 -1.12142 -0.00001 -0.00033 0.00023 -0.00010 -1.12152 D24 3.07335 -0.00001 -0.00039 0.00011 -0.00028 3.07307 D25 3.03940 0.00001 -0.00030 0.00028 -0.00002 3.03938 D26 0.92985 0.00001 -0.00026 0.00025 -0.00001 0.92984 D27 -1.15856 0.00001 -0.00033 0.00013 -0.00020 -1.15876 D28 -1.03666 -0.00003 -0.00174 -0.00437 -0.00611 -1.04278 D29 -3.08909 -0.00001 -0.00174 -0.00419 -0.00592 -3.09501 D30 1.07560 -0.00003 -0.00183 -0.00430 -0.00613 1.06947 D31 -1.05299 0.00000 -0.00012 0.00040 0.00029 -1.05271 D32 -3.08820 0.00001 -0.00016 0.00054 0.00038 -3.08782 D33 1.11070 0.00001 -0.00018 0.00056 0.00038 1.11108 D34 1.07267 0.00000 -0.00014 0.00057 0.00043 1.07310 D35 -0.96254 0.00001 -0.00018 0.00071 0.00053 -0.96201 D36 -3.04682 0.00002 -0.00020 0.00073 0.00053 -3.04629 D37 3.09027 -0.00002 -0.00005 0.00042 0.00036 3.09063 D38 1.05506 -0.00001 -0.00009 0.00055 0.00046 1.05552 D39 -1.02922 0.00000 -0.00012 0.00058 0.00046 -1.02876 D40 -1.23523 -0.00002 0.00040 -0.00028 0.00012 -1.23511 D41 0.92432 0.00000 0.00022 -0.00023 -0.00001 0.92431 D42 3.01795 0.00000 0.00025 0.00001 0.00027 3.01821 D43 0.94144 0.00000 0.00034 -0.00018 0.00017 0.94161 D44 3.10099 0.00001 0.00017 -0.00013 0.00003 3.10102 D45 -1.08857 0.00001 0.00019 0.00011 0.00031 -1.08826 D46 2.95647 -0.00001 0.00033 -0.00024 0.00009 2.95656 D47 -1.16716 0.00000 0.00015 -0.00020 -0.00005 -1.16721 D48 0.92647 0.00000 0.00018 0.00005 0.00023 0.92669 D49 -1.26737 -0.00001 0.00049 -0.00020 0.00030 -1.26707 D50 2.89468 0.00000 0.00041 -0.00008 0.00033 2.89501 D51 0.86938 0.00000 0.00049 0.00007 0.00056 0.86994 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006663 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-2.818957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855614 0.942389 -1.606657 2 6 0 -2.979821 0.578591 -0.586946 3 1 0 -3.320155 1.403422 0.039776 4 1 0 -3.761126 -0.184592 -0.587399 5 6 0 -1.666769 -0.002214 -0.067156 6 6 0 -0.565272 1.055890 -0.182778 7 1 0 -0.932630 1.968317 0.290665 8 1 0 -0.442547 1.282068 -1.244736 9 6 0 0.796748 0.728117 0.425905 10 1 0 0.707391 0.548646 1.498784 11 1 0 1.440394 1.600680 0.305665 12 6 0 1.501927 -0.446888 -0.222863 13 1 0 1.029802 -1.398842 0.001558 14 1 0 1.577239 -0.328939 -1.303050 15 6 0 -1.838986 -0.503271 1.364550 16 1 0 -2.045888 0.323001 2.045817 17 1 0 -0.944014 -1.020000 1.707813 18 1 0 -2.675580 -1.202455 1.422936 19 8 0 -1.263270 -1.084232 -0.912219 20 1 0 -1.948333 -1.754078 -0.901760 21 8 0 2.845779 -0.581960 0.300646 22 8 0 3.634519 0.354116 -0.141622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089764 0.000000 3 H 1.771748 1.090392 0.000000 4 H 1.768876 1.092193 1.763404 0.000000 5 C 2.162334 1.526965 2.172770 2.165697 0.000000 6 C 2.699256 2.494236 2.785622 3.451955 1.531747 7 H 2.889676 2.625363 2.466237 3.661475 2.133070 8 H 2.463588 2.713914 3.153621 3.687296 2.129506 9 C 4.185328 3.912888 4.189752 4.757524 2.616373 10 H 4.742763 4.236355 4.368120 4.985724 2.896938 11 H 4.748264 4.623821 4.772048 5.571407 3.516067 12 C 4.778404 4.611966 5.171567 5.282179 3.203532 13 H 4.812918 4.509286 5.174580 4.977375 3.037563 14 H 4.621541 4.701405 5.365512 5.388054 3.486800 15 C 3.457099 2.506046 2.753973 2.757949 1.526597 16 H 3.792079 2.805173 2.610606 3.183318 2.171209 17 H 4.300104 3.459180 3.781715 3.728542 2.169972 18 H 3.716342 2.702650 3.019803 2.501181 2.163020 19 O 2.669269 2.411915 3.365337 2.674724 1.430981 20 H 2.931036 2.569907 3.569060 2.418331 1.960834 21 O 6.202203 6.006023 6.482942 6.678152 4.564480 22 O 6.679388 6.633114 7.035726 7.428627 5.313772 6 7 8 9 10 6 C 0.000000 7 H 1.091614 0.000000 8 H 1.092690 1.751734 0.000000 9 C 1.527426 2.132401 2.152615 0.000000 10 H 2.169013 2.482878 3.063848 1.091450 0.000000 11 H 2.134964 2.401380 2.459822 1.090920 1.751457 12 C 2.556025 3.467563 2.795441 1.516184 2.141598 13 H 2.933250 3.908002 3.302777 2.181362 2.477568 14 H 2.786237 3.757227 2.584237 2.171594 3.062199 15 C 2.539204 2.843142 3.456277 3.056871 2.758367 16 H 2.774164 2.650843 3.783946 3.296788 2.816152 17 H 2.833214 3.307337 3.777371 2.780189 2.287244 18 H 3.483079 3.791267 4.275017 4.096125 3.810066 19 O 2.366307 3.297622 2.526565 3.052681 3.516068 20 H 3.213365 4.038534 3.406349 3.931851 4.256527 21 O 3.814646 4.558551 4.083612 2.435266 2.699353 22 O 4.258219 4.863267 4.324398 2.918032 3.361079 11 12 13 14 15 11 H 0.000000 12 C 2.115576 0.000000 13 H 3.042729 1.086040 0.000000 14 H 2.515973 1.089214 1.773804 0.000000 15 C 4.037596 3.699292 3.299961 4.337865 0.000000 16 H 4.100580 4.280961 4.074752 4.976644 1.090715 17 H 3.810431 3.168374 2.636433 3.987427 1.088951 18 H 5.103636 4.553142 3.973505 5.126451 1.091859 19 O 4.000225 2.920229 2.488403 2.965081 2.419223 20 H 4.918918 3.751526 3.132326 3.823835 2.590875 21 O 2.595968 1.448531 2.013584 2.060353 4.804696 22 O 2.562844 2.279508 3.142915 2.459244 5.741335 16 17 18 19 20 16 H 0.000000 17 H 1.769753 0.000000 18 H 1.763947 1.764303 0.000000 19 O 3.367903 2.640193 2.731583 0.000000 20 H 3.607212 2.890916 2.497476 0.958183 0.000000 21 O 5.271905 4.066267 5.668329 4.313653 5.079680 22 O 6.087108 5.125580 6.684916 5.162461 6.015857 21 22 21 O 0.000000 22 O 1.301519 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886644 1.052630 -1.451468 2 6 0 -2.984098 0.598102 -0.465825 3 1 0 -3.315847 1.360391 0.239732 4 1 0 -3.759398 -0.169492 -0.516781 5 6 0 -1.654836 -0.014089 -0.030043 6 6 0 -0.564402 1.060680 -0.075565 7 1 0 -0.927431 1.923630 0.485817 8 1 0 -0.468379 1.381901 -1.115550 9 6 0 0.813987 0.693039 0.470250 10 1 0 0.751226 0.417684 1.524528 11 1 0 1.448006 1.579015 0.413940 12 6 0 1.512603 -0.412527 -0.296872 13 1 0 1.053102 -1.385217 -0.147825 14 1 0 1.561617 -0.197928 -1.363611 15 6 0 -1.789566 -0.642555 1.354650 16 1 0 -1.986653 0.117588 2.111617 17 1 0 -0.882889 -1.179204 1.629892 18 1 0 -2.619240 -1.352192 1.369263 19 8 0 -1.263124 -1.012434 -0.977449 20 1 0 -1.942662 -1.687113 -1.011378 21 8 0 2.869368 -0.580818 0.181781 22 8 0 3.640390 0.398552 -0.192800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6746152 0.7172138 0.7055813 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4293667101 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4142634784 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 -0.000006 0.000008 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046239703 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004472 -0.000003261 0.000008524 2 6 -0.000014048 0.000002924 -0.000013031 3 1 -0.000002408 0.000000791 -0.000005035 4 1 0.000004588 0.000011232 0.000002602 5 6 0.000014640 0.000050836 0.000035790 6 6 -0.000017388 -0.000042955 0.000016631 7 1 -0.000006781 -0.000001465 -0.000008800 8 1 0.000014040 0.000013008 -0.000001601 9 6 0.000003728 -0.000000486 0.000009616 10 1 0.000008314 -0.000001910 -0.000002916 11 1 -0.000007214 0.000007818 0.000005314 12 6 -0.000057589 -0.000052301 -0.000054701 13 1 -0.000000615 0.000012480 0.000015329 14 1 0.000012000 0.000014031 0.000022138 15 6 0.000023243 0.000005029 -0.000014035 16 1 -0.000006114 -0.000008280 -0.000003833 17 1 -0.000009759 0.000000662 0.000001410 18 1 0.000000408 -0.000002270 0.000003952 19 8 -0.000027893 -0.000032742 -0.000036159 20 1 0.000021510 0.000004536 0.000012386 21 8 0.000076302 0.000086222 -0.000022383 22 8 -0.000033435 -0.000063900 0.000028802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086222 RMS 0.000025478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075695 RMS 0.000012614 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.86D-07 DEPred=-2.82D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00289 0.00297 0.00332 0.00410 Eigenvalues --- 0.00548 0.00837 0.03293 0.03635 0.04520 Eigenvalues --- 0.04731 0.04921 0.05124 0.05408 0.05498 Eigenvalues --- 0.05503 0.05551 0.05572 0.06433 0.06963 Eigenvalues --- 0.08645 0.09095 0.11805 0.12458 0.12882 Eigenvalues --- 0.13932 0.15947 0.15991 0.16000 0.16004 Eigenvalues --- 0.16015 0.16057 0.16253 0.16472 0.17142 Eigenvalues --- 0.22646 0.23000 0.26326 0.27115 0.28773 Eigenvalues --- 0.29100 0.29605 0.30977 0.33972 0.33990 Eigenvalues --- 0.34051 0.34082 0.34154 0.34175 0.34202 Eigenvalues --- 0.34299 0.34340 0.34540 0.34631 0.34795 Eigenvalues --- 0.36434 0.38210 0.40460 0.54113 0.59000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.70386058D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38205 -0.37638 -0.03635 0.03043 0.00025 Iteration 1 RMS(Cart)= 0.00059653 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 -0.00001 -0.00003 0.00000 -0.00003 2.05932 R2 2.06054 0.00000 -0.00002 0.00001 0.00000 2.06054 R3 2.06395 -0.00001 -0.00003 -0.00002 -0.00005 2.06390 R4 2.88554 0.00001 0.00004 0.00001 0.00005 2.88559 R5 2.89458 -0.00003 0.00000 -0.00010 -0.00010 2.89449 R6 2.88485 -0.00001 -0.00002 -0.00006 -0.00007 2.88478 R7 2.70416 0.00003 -0.00001 0.00008 0.00007 2.70424 R8 2.06285 0.00000 -0.00003 0.00002 -0.00002 2.06284 R9 2.06489 0.00001 -0.00003 0.00004 0.00001 2.06490 R10 2.88642 0.00000 -0.00003 -0.00001 -0.00004 2.88637 R11 2.06254 0.00000 -0.00002 0.00001 -0.00001 2.06253 R12 2.06154 0.00000 -0.00003 0.00003 0.00000 2.06154 R13 2.86517 0.00000 -0.00002 -0.00001 -0.00003 2.86515 R14 2.05232 -0.00001 -0.00003 0.00002 -0.00001 2.05231 R15 2.05832 -0.00002 -0.00001 -0.00004 -0.00005 2.05827 R16 2.73733 0.00004 -0.00009 0.00014 0.00005 2.73738 R17 2.06115 -0.00001 -0.00003 0.00000 -0.00003 2.06112 R18 2.05782 -0.00001 -0.00002 0.00000 -0.00002 2.05780 R19 2.06331 0.00000 -0.00002 0.00003 0.00001 2.06332 R20 1.81070 -0.00002 -0.00003 0.00000 -0.00003 1.81067 R21 2.45951 -0.00008 -0.00002 -0.00005 -0.00006 2.45945 A1 1.89744 0.00000 -0.00001 0.00001 0.00000 1.89744 A2 1.89063 0.00000 -0.00004 0.00001 -0.00002 1.89061 A3 1.92569 -0.00001 -0.00003 -0.00006 -0.00008 1.92561 A4 1.88130 -0.00001 0.00004 0.00001 0.00005 1.88135 A5 1.93957 0.00001 0.00003 0.00002 0.00006 1.93963 A6 1.92783 0.00001 0.00000 0.00000 0.00000 1.92783 A7 1.90702 -0.00001 -0.00004 0.00000 -0.00004 1.90699 A8 1.92526 0.00001 0.00001 0.00003 0.00004 1.92530 A9 1.90610 -0.00001 -0.00003 -0.00004 -0.00006 1.90604 A10 1.95913 -0.00001 0.00003 0.00000 0.00002 1.95915 A11 1.84936 0.00001 -0.00003 0.00005 0.00002 1.84939 A12 1.91503 -0.00001 0.00005 -0.00005 0.00000 1.91503 A13 1.87827 -0.00002 -0.00001 -0.00005 -0.00006 1.87821 A14 1.87247 0.00001 -0.00007 0.00012 0.00006 1.87252 A15 2.05208 0.00003 0.00010 0.00001 0.00011 2.05220 A16 1.86115 0.00000 -0.00002 -0.00007 -0.00010 1.86106 A17 1.88243 0.00000 -0.00001 0.00006 0.00005 1.88248 A18 1.90875 -0.00002 0.00000 -0.00008 -0.00008 1.90867 A19 1.93265 0.00001 -0.00003 0.00013 0.00010 1.93275 A20 1.88657 -0.00001 -0.00001 -0.00007 -0.00008 1.88649 A21 1.99382 0.00000 0.00006 -0.00010 -0.00005 1.99377 A22 1.86311 0.00000 -0.00003 -0.00001 -0.00004 1.86307 A23 1.90844 -0.00001 0.00002 -0.00003 -0.00001 1.90842 A24 1.87369 0.00001 -0.00002 0.00009 0.00007 1.87376 A25 1.97000 -0.00001 -0.00001 -0.00005 -0.00007 1.96993 A26 1.95259 0.00000 0.00003 -0.00005 -0.00002 1.95257 A27 1.92742 -0.00002 0.00010 -0.00015 -0.00005 1.92736 A28 1.90700 0.00001 -0.00004 0.00018 0.00014 1.90714 A29 1.82027 0.00001 -0.00010 0.00019 0.00009 1.82036 A30 1.88007 0.00000 0.00002 -0.00011 -0.00009 1.87998 A31 1.93750 0.00000 -0.00002 -0.00001 -0.00002 1.93747 A32 1.93763 0.00001 0.00006 0.00004 0.00010 1.93773 A33 1.92492 0.00000 0.00000 0.00001 0.00001 1.92493 A34 1.89493 0.00000 -0.00002 0.00003 0.00000 1.89493 A35 1.88216 -0.00001 -0.00004 -0.00005 -0.00009 1.88207 A36 1.88494 -0.00001 0.00002 -0.00002 0.00000 1.88494 A37 1.89711 0.00000 0.00000 -0.00001 -0.00001 1.89710 A38 1.95233 0.00004 -0.00002 0.00015 0.00013 1.95246 D1 0.97348 0.00000 -0.00039 0.00073 0.00033 0.97382 D2 3.13509 0.00000 -0.00038 0.00075 0.00037 3.13546 D3 -1.04209 0.00000 -0.00033 0.00069 0.00036 -1.04172 D4 -1.13258 0.00001 -0.00039 0.00074 0.00035 -1.13223 D5 1.02903 0.00000 -0.00037 0.00076 0.00039 1.02942 D6 3.13504 0.00000 -0.00032 0.00070 0.00038 3.13542 D7 3.06340 0.00000 -0.00046 0.00071 0.00025 3.06365 D8 -1.05818 0.00000 -0.00044 0.00073 0.00029 -1.05789 D9 1.04783 0.00000 -0.00039 0.00067 0.00028 1.04811 D10 0.89965 0.00000 -0.00039 0.00015 -0.00024 0.89941 D11 -1.09732 0.00000 -0.00032 0.00020 -0.00013 -1.09745 D12 3.02760 0.00000 -0.00034 0.00019 -0.00015 3.02746 D13 -1.24185 -0.00001 -0.00039 0.00011 -0.00029 -1.24214 D14 3.04436 0.00000 -0.00033 0.00015 -0.00017 3.04418 D15 0.88610 0.00000 -0.00035 0.00015 -0.00020 0.88590 D16 2.95127 -0.00001 -0.00045 0.00013 -0.00032 2.95095 D17 0.95429 0.00000 -0.00039 0.00018 -0.00020 0.95409 D18 -1.20397 0.00000 -0.00041 0.00018 -0.00023 -1.20419 D19 -1.14315 0.00000 0.00007 0.00035 0.00042 -1.14273 D20 3.03050 0.00000 0.00008 0.00029 0.00037 3.03087 D21 0.94190 0.00000 0.00001 0.00029 0.00030 0.94220 D22 0.98802 0.00000 0.00005 0.00038 0.00042 0.98844 D23 -1.12152 0.00000 0.00005 0.00032 0.00037 -1.12115 D24 3.07307 0.00000 -0.00001 0.00031 0.00030 3.07337 D25 3.03938 0.00001 0.00006 0.00040 0.00047 3.03985 D26 0.92984 0.00000 0.00007 0.00035 0.00041 0.93026 D27 -1.15876 0.00000 0.00000 0.00034 0.00034 -1.15841 D28 -1.04278 -0.00001 -0.00223 -0.00141 -0.00365 -1.04643 D29 -3.09501 -0.00001 -0.00216 -0.00142 -0.00359 -3.09860 D30 1.06947 -0.00001 -0.00221 -0.00142 -0.00363 1.06584 D31 -1.05271 0.00001 0.00005 0.00030 0.00035 -1.05236 D32 -3.08782 0.00001 0.00010 0.00029 0.00039 -3.08743 D33 1.11108 0.00001 0.00009 0.00029 0.00038 1.11146 D34 1.07310 0.00000 0.00009 0.00029 0.00039 1.07349 D35 -0.96201 0.00001 0.00014 0.00028 0.00042 -0.96159 D36 -3.04629 0.00000 0.00014 0.00028 0.00042 -3.04588 D37 3.09063 -0.00001 0.00006 0.00020 0.00026 3.09089 D38 1.05552 0.00000 0.00011 0.00018 0.00029 1.05582 D39 -1.02876 -0.00001 0.00010 0.00018 0.00028 -1.02848 D40 -1.23511 -0.00001 -0.00004 -0.00034 -0.00038 -1.23549 D41 0.92431 0.00000 -0.00008 -0.00018 -0.00026 0.92405 D42 3.01821 -0.00001 0.00003 -0.00045 -0.00041 3.01780 D43 0.94161 0.00000 -0.00002 -0.00028 -0.00029 0.94131 D44 3.10102 0.00001 -0.00006 -0.00011 -0.00017 3.10085 D45 -1.08826 0.00000 0.00005 -0.00038 -0.00033 -1.08858 D46 2.95656 0.00000 -0.00005 -0.00026 -0.00030 2.95625 D47 -1.16721 0.00001 -0.00009 -0.00009 -0.00018 -1.16739 D48 0.92669 0.00000 0.00002 -0.00036 -0.00034 0.92636 D49 -1.26707 -0.00001 0.00004 -0.00032 -0.00028 -1.26735 D50 2.89501 0.00001 0.00007 -0.00029 -0.00022 2.89479 D51 0.86994 -0.00001 0.00016 -0.00054 -0.00039 0.86955 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004064 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-9.226360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855516 0.942564 -1.606796 2 6 0 -2.979832 0.579008 -0.587030 3 1 0 -3.319882 1.404071 0.039536 4 1 0 -3.761348 -0.183922 -0.587364 5 6 0 -1.666898 -0.002146 -0.067255 6 6 0 -0.565247 1.055739 -0.182729 7 1 0 -0.932602 1.968215 0.290599 8 1 0 -0.442322 1.281961 -1.244660 9 6 0 0.796682 0.727896 0.426063 10 1 0 0.707282 0.548095 1.498875 11 1 0 1.440209 1.600592 0.306166 12 6 0 1.502001 -0.446846 -0.222996 13 1 0 1.030069 -1.398896 0.001395 14 1 0 1.577210 -0.328642 -1.303138 15 6 0 -1.839213 -0.503391 1.364332 16 1 0 -2.046384 0.322765 2.045633 17 1 0 -0.944256 -1.020027 1.707737 18 1 0 -2.675747 -1.202666 1.422552 19 8 0 -1.263638 -1.084141 -0.912529 20 1 0 -1.947377 -1.755273 -0.899609 21 8 0 2.845996 -0.581623 0.300294 22 8 0 3.634607 0.354435 -0.142147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089747 0.000000 3 H 1.771732 1.090389 0.000000 4 H 1.768826 1.092168 1.763411 0.000000 5 C 2.162284 1.526991 2.172834 2.165705 0.000000 6 C 2.699279 2.494184 2.785454 3.451891 1.531696 7 H 2.889579 2.625125 2.465846 3.661191 2.132974 8 H 2.463703 2.713959 3.153477 3.687382 2.129507 9 C 4.185349 3.912874 4.189596 4.757529 2.616401 10 H 4.742818 4.236362 4.368113 4.985669 2.896940 11 H 4.748229 4.623656 4.771601 5.571273 3.516010 12 C 4.778421 4.612128 5.171592 5.282493 3.203737 13 H 4.813156 4.509728 5.174954 4.977999 3.037968 14 H 4.621388 4.701411 5.365312 5.388272 3.486867 15 C 3.457058 2.506075 2.754246 2.757857 1.526558 16 H 3.791976 2.804978 2.610640 3.182845 2.171146 17 H 4.300094 3.459255 3.781897 3.728615 2.169998 18 H 3.716353 2.702823 3.020384 2.501226 2.162996 19 O 2.669010 2.411915 3.365377 2.674823 1.431020 20 H 2.933113 2.571485 3.570324 2.420151 1.960850 21 O 6.202207 6.006220 6.482980 6.678555 4.564767 22 O 6.679281 6.633186 7.035600 7.428876 5.314011 6 7 8 9 10 6 C 0.000000 7 H 1.091606 0.000000 8 H 1.092696 1.751668 0.000000 9 C 1.527403 2.132409 2.152542 0.000000 10 H 2.169061 2.483121 3.063843 1.091443 0.000000 11 H 2.134886 2.401171 2.459779 1.090918 1.751425 12 C 2.555953 3.467505 2.795168 1.516170 2.141571 13 H 2.933286 3.908088 3.302662 2.181296 2.477380 14 H 2.786027 3.756955 2.583790 2.171550 3.062143 15 C 2.539148 2.843181 3.456244 3.056854 2.758325 16 H 2.774278 2.651068 3.784059 3.296993 2.816450 17 H 2.833076 3.307266 3.777266 2.780070 2.286964 18 H 3.483035 3.791354 4.274995 4.096074 3.809970 19 O 2.366315 3.297573 2.526521 3.052905 3.516190 20 H 3.213407 4.038654 3.407204 3.931080 4.255049 21 O 3.814557 4.558462 4.083242 2.435230 2.699437 22 O 4.258198 4.863225 4.324025 2.918245 3.361501 11 12 13 14 15 11 H 0.000000 12 C 2.115617 0.000000 13 H 3.042701 1.086033 0.000000 14 H 2.516063 1.089190 1.773869 0.000000 15 C 4.037458 3.699529 3.300349 4.337958 0.000000 16 H 4.100600 4.281357 4.075241 4.976849 1.090699 17 H 3.810213 3.168665 2.636874 3.987627 1.088940 18 H 5.103496 4.553314 3.973823 5.126495 1.091863 19 O 4.000475 2.920678 2.489060 2.965430 2.419226 20 H 4.918481 3.750732 3.131133 3.823718 2.589273 21 O 2.595830 1.448559 2.013671 2.060294 4.805152 22 O 2.563060 2.279605 3.142991 2.459142 5.741781 16 17 18 19 20 16 H 0.000000 17 H 1.769732 0.000000 18 H 1.763878 1.764299 0.000000 19 O 3.367907 2.640438 2.731429 0.000000 20 H 3.605897 2.888787 2.495662 0.958166 0.000000 21 O 5.272524 4.066830 5.668757 4.314228 5.078745 22 O 6.087778 5.126129 6.685314 5.162925 6.015244 21 22 21 O 0.000000 22 O 1.301485 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886391 1.053505 -1.451155 2 6 0 -2.984032 0.598759 -0.465650 3 1 0 -3.315518 1.360983 0.240099 4 1 0 -3.759566 -0.168544 -0.516861 5 6 0 -1.654934 -0.014027 -0.030113 6 6 0 -0.564299 1.060495 -0.074948 7 1 0 -0.927332 1.923259 0.486700 8 1 0 -0.468002 1.382235 -1.114753 9 6 0 0.813955 0.692472 0.470886 10 1 0 0.751076 0.416310 1.524939 11 1 0 1.447897 1.578553 0.415379 12 6 0 1.512709 -0.412475 -0.296972 13 1 0 1.053357 -1.385308 -0.148444 14 1 0 1.561693 -0.197137 -1.363538 15 6 0 -1.789871 -0.643303 1.354150 16 1 0 -1.987244 0.116377 2.111485 17 1 0 -0.883241 -1.180033 1.629350 18 1 0 -2.619514 -1.352993 1.368211 19 8 0 -1.263444 -1.011908 -0.978157 20 1 0 -1.941612 -1.688036 -1.010134 21 8 0 2.869576 -0.580720 0.181492 22 8 0 3.640521 0.398791 -0.192761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6746329 0.7171526 0.7055245 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4234422200 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4083390200 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 0.000012 0.000009 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046239827 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004927 0.000000812 0.000000315 2 6 -0.000006490 -0.000004098 -0.000004482 3 1 -0.000001789 0.000001948 0.000000299 4 1 -0.000001514 0.000002051 0.000001439 5 6 0.000004483 0.000025137 0.000010814 6 6 -0.000014730 -0.000019058 0.000006166 7 1 -0.000004501 0.000003210 -0.000001489 8 1 0.000008733 0.000008049 -0.000002714 9 6 0.000002953 0.000004838 0.000012237 10 1 0.000002521 0.000000269 0.000001578 11 1 0.000000925 0.000003598 0.000000405 12 6 -0.000030860 -0.000017718 -0.000045717 13 1 0.000007866 0.000004099 0.000008710 14 1 0.000003420 0.000006979 0.000005540 15 6 0.000009117 0.000003782 -0.000006433 16 1 -0.000003218 -0.000000953 0.000002643 17 1 -0.000001097 -0.000002288 0.000000805 18 1 -0.000002453 -0.000003628 0.000001874 19 8 -0.000001295 -0.000010436 -0.000010954 20 1 -0.000000132 -0.000000945 0.000001220 21 8 0.000062489 0.000037077 0.000004198 22 8 -0.000039356 -0.000042724 0.000013545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062489 RMS 0.000014959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058848 RMS 0.000007508 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.25D-07 DEPred=-9.23D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.68D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00241 0.00278 0.00298 0.00329 0.00397 Eigenvalues --- 0.00543 0.00804 0.03291 0.03629 0.04506 Eigenvalues --- 0.04687 0.04931 0.05087 0.05310 0.05490 Eigenvalues --- 0.05498 0.05549 0.05572 0.06434 0.06971 Eigenvalues --- 0.08647 0.09080 0.11712 0.12327 0.12668 Eigenvalues --- 0.13963 0.15922 0.15986 0.15992 0.16006 Eigenvalues --- 0.16016 0.16038 0.16253 0.16392 0.17020 Eigenvalues --- 0.22488 0.23025 0.26748 0.27308 0.28805 Eigenvalues --- 0.28949 0.29726 0.31092 0.33938 0.34000 Eigenvalues --- 0.34042 0.34094 0.34128 0.34192 0.34207 Eigenvalues --- 0.34233 0.34305 0.34413 0.34690 0.34956 Eigenvalues --- 0.37465 0.38640 0.39721 0.53915 0.57898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.11093357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27394 -0.27914 -0.08185 0.07258 0.01446 Iteration 1 RMS(Cart)= 0.00028277 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00000 -0.00001 0.00001 0.00000 2.05932 R2 2.06054 0.00000 0.00000 0.00001 0.00001 2.06054 R3 2.06390 0.00000 -0.00001 0.00001 -0.00001 2.06389 R4 2.88559 0.00000 0.00002 0.00000 0.00002 2.88561 R5 2.89449 -0.00001 -0.00004 -0.00001 -0.00005 2.89444 R6 2.88478 0.00000 -0.00001 0.00000 -0.00002 2.88476 R7 2.70424 0.00001 0.00004 0.00002 0.00005 2.70429 R8 2.06284 0.00000 -0.00001 0.00002 0.00001 2.06285 R9 2.06490 0.00001 0.00000 0.00002 0.00002 2.06492 R10 2.88637 0.00001 0.00000 0.00003 0.00003 2.88640 R11 2.06253 0.00000 -0.00001 0.00001 0.00000 2.06253 R12 2.06154 0.00000 0.00000 0.00001 0.00001 2.06155 R13 2.86515 0.00002 0.00001 0.00005 0.00005 2.86520 R14 2.05231 -0.00001 -0.00001 -0.00001 -0.00002 2.05228 R15 2.05827 0.00000 -0.00003 0.00001 -0.00002 2.05825 R16 2.73738 0.00003 0.00004 0.00006 0.00010 2.73748 R17 2.06112 0.00000 -0.00001 0.00001 0.00000 2.06113 R18 2.05780 0.00000 -0.00001 0.00001 0.00000 2.05780 R19 2.06332 0.00000 0.00000 0.00002 0.00001 2.06334 R20 1.81067 0.00000 -0.00002 0.00002 0.00000 1.81067 R21 2.45945 -0.00006 -0.00006 -0.00005 -0.00011 2.45934 A1 1.89744 0.00000 -0.00001 0.00001 0.00000 1.89744 A2 1.89061 0.00000 0.00001 0.00001 0.00002 1.89063 A3 1.92561 -0.00001 -0.00003 -0.00003 -0.00007 1.92554 A4 1.88135 0.00000 -0.00001 0.00001 0.00000 1.88135 A5 1.93963 0.00000 0.00002 0.00000 0.00002 1.93965 A6 1.92783 0.00000 0.00002 0.00000 0.00002 1.92786 A7 1.90699 0.00000 -0.00002 0.00003 0.00001 1.90700 A8 1.92530 0.00000 0.00003 0.00001 0.00004 1.92534 A9 1.90604 0.00000 -0.00002 -0.00004 -0.00006 1.90598 A10 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A11 1.84939 0.00000 0.00003 0.00000 0.00003 1.84941 A12 1.91503 0.00000 -0.00002 -0.00001 -0.00003 1.91500 A13 1.87821 -0.00001 -0.00004 0.00000 -0.00004 1.87817 A14 1.87252 0.00001 0.00005 0.00003 0.00008 1.87260 A15 2.05220 0.00001 0.00007 -0.00001 0.00007 2.05227 A16 1.86106 0.00000 -0.00004 -0.00002 -0.00007 1.86099 A17 1.88248 0.00000 0.00001 0.00003 0.00004 1.88252 A18 1.90867 -0.00001 -0.00006 -0.00004 -0.00010 1.90858 A19 1.93275 0.00000 0.00005 0.00002 0.00007 1.93281 A20 1.88649 0.00000 -0.00005 0.00000 -0.00005 1.88644 A21 1.99377 0.00000 0.00000 -0.00001 -0.00001 1.99376 A22 1.86307 0.00000 -0.00002 0.00000 -0.00002 1.86305 A23 1.90842 0.00000 0.00001 0.00000 0.00001 1.90843 A24 1.87376 0.00000 0.00002 -0.00001 0.00000 1.87377 A25 1.96993 0.00000 -0.00002 0.00000 -0.00002 1.96991 A26 1.95257 0.00000 0.00001 0.00001 0.00001 1.95259 A27 1.92736 -0.00001 -0.00005 -0.00003 -0.00008 1.92729 A28 1.90714 0.00001 0.00009 0.00005 0.00014 1.90729 A29 1.82036 0.00000 0.00001 -0.00005 -0.00005 1.82031 A30 1.87998 0.00000 -0.00004 0.00002 -0.00002 1.87996 A31 1.93747 0.00000 0.00000 0.00002 0.00002 1.93750 A32 1.93773 0.00000 0.00003 -0.00001 0.00002 1.93775 A33 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A34 1.89493 0.00000 0.00001 0.00001 0.00001 1.89494 A35 1.88207 0.00000 -0.00003 -0.00001 -0.00004 1.88204 A36 1.88494 0.00000 -0.00002 -0.00001 -0.00003 1.88492 A37 1.89710 0.00000 0.00000 -0.00002 -0.00002 1.89708 A38 1.95246 -0.00002 0.00003 -0.00010 -0.00007 1.95240 D1 0.97382 0.00000 0.00012 0.00004 0.00016 0.97398 D2 3.13546 0.00000 0.00013 0.00007 0.00019 3.13565 D3 -1.04172 0.00000 0.00011 0.00004 0.00015 -1.04158 D4 -1.13223 0.00000 0.00014 0.00005 0.00019 -1.13203 D5 1.02942 0.00000 0.00015 0.00008 0.00023 1.02964 D6 3.13542 0.00000 0.00013 0.00005 0.00018 3.13560 D7 3.06365 0.00000 0.00012 0.00004 0.00016 3.06381 D8 -1.05789 0.00000 0.00013 0.00006 0.00019 -1.05770 D9 1.04811 0.00000 0.00011 0.00004 0.00015 1.04826 D10 0.89941 0.00000 0.00013 0.00000 0.00012 0.89954 D11 -1.09745 0.00000 0.00018 0.00000 0.00018 -1.09727 D12 3.02746 0.00000 0.00016 0.00004 0.00019 3.02765 D13 -1.24214 0.00000 0.00011 -0.00004 0.00007 -1.24207 D14 3.04418 0.00000 0.00015 -0.00003 0.00012 3.04431 D15 0.88590 0.00000 0.00014 0.00000 0.00014 0.88604 D16 2.95095 0.00000 0.00011 -0.00003 0.00008 2.95103 D17 0.95409 0.00000 0.00016 -0.00002 0.00014 0.95422 D18 -1.20419 0.00000 0.00014 0.00001 0.00015 -1.20404 D19 -1.14273 0.00000 0.00021 -0.00001 0.00020 -1.14253 D20 3.03087 0.00000 0.00018 -0.00003 0.00015 3.03102 D21 0.94220 0.00000 0.00018 -0.00002 0.00016 0.94236 D22 0.98844 0.00000 0.00021 0.00003 0.00024 0.98868 D23 -1.12115 0.00000 0.00018 0.00002 0.00019 -1.12095 D24 3.07337 0.00000 0.00018 0.00003 0.00021 3.07358 D25 3.03985 0.00000 0.00023 0.00003 0.00026 3.04010 D26 0.93026 0.00000 0.00020 0.00001 0.00021 0.93047 D27 -1.15841 0.00000 0.00020 0.00003 0.00023 -1.15819 D28 -1.04643 0.00000 -0.00038 -0.00022 -0.00060 -1.04703 D29 -3.09860 0.00000 -0.00036 -0.00024 -0.00061 -3.09920 D30 1.06584 0.00000 -0.00037 -0.00024 -0.00061 1.06523 D31 -1.05236 0.00000 0.00026 -0.00032 -0.00006 -1.05242 D32 -3.08743 0.00000 0.00029 -0.00033 -0.00004 -3.08748 D33 1.11146 0.00000 0.00031 -0.00031 0.00000 1.11146 D34 1.07349 0.00000 0.00027 -0.00030 -0.00003 1.07346 D35 -0.96159 0.00000 0.00029 -0.00031 -0.00001 -0.96160 D36 -3.04588 0.00000 0.00031 -0.00028 0.00003 -3.04585 D37 3.09089 0.00000 0.00019 -0.00033 -0.00013 3.09076 D38 1.05582 0.00000 0.00022 -0.00034 -0.00012 1.05570 D39 -1.02848 0.00000 0.00023 -0.00031 -0.00008 -1.02856 D40 -1.23549 -0.00001 -0.00026 -0.00013 -0.00039 -1.23588 D41 0.92405 0.00000 -0.00015 -0.00005 -0.00020 0.92385 D42 3.01780 0.00000 -0.00023 -0.00004 -0.00027 3.01753 D43 0.94131 0.00000 -0.00019 -0.00011 -0.00031 0.94101 D44 3.10085 0.00000 -0.00009 -0.00003 -0.00012 3.10074 D45 -1.08858 0.00000 -0.00016 -0.00002 -0.00019 -1.08877 D46 2.95625 0.00000 -0.00020 -0.00012 -0.00032 2.95593 D47 -1.16739 0.00000 -0.00010 -0.00004 -0.00013 -1.16753 D48 0.92636 0.00000 -0.00017 -0.00003 -0.00020 0.92616 D49 -1.26735 0.00000 -0.00024 -0.00027 -0.00050 -1.26786 D50 2.89479 0.00000 -0.00020 -0.00022 -0.00041 2.89437 D51 0.86955 -0.00001 -0.00028 -0.00026 -0.00055 0.86901 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.593353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,5) 1.527 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5317 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,19) 1.431 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0927 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5274 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5162 -DE/DX = 0.0 ! ! R14 R(12,13) 1.086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4486 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0919 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9582 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3015 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7153 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.324 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3293 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7935 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1324 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4568 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2623 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3116 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.2079 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.251 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.962 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7231 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6135 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2875 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.5824 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6306 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8581 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.359 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.7382 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.0879 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.2348 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7461 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3446 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.3587 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.8687 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8743 -DE/DX = 0.0 ! ! A27 A(9,12,21) 110.4298 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.2712 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.2987 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.7148 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.0091 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0235 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2902 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5715 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8348 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9992 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6958 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8679 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.7955 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.6485 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.6864 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.8718 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.9812 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.6463 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.5341 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.6129 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.0522 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 51.5326 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -62.8791 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.4604 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -71.1693 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 174.4189 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.7585 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.077 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 54.6652 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.9952 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.4736 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.6559 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.9838 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.6335 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.2369 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.091 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.1704 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.2999 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.3722 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -59.9557 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.5365 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.0683 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.2956 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8968 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 63.6821 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.5063 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.0949 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.516 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 177.095 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 60.4938 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.9273 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -70.7882 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 52.9443 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 172.9072 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 53.9334 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 177.6659 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -62.3712 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 169.3809 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -66.8866 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 53.0763 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -72.6139 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.8591 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.8217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855516 0.942564 -1.606796 2 6 0 -2.979832 0.579008 -0.587030 3 1 0 -3.319882 1.404071 0.039536 4 1 0 -3.761348 -0.183922 -0.587364 5 6 0 -1.666898 -0.002146 -0.067255 6 6 0 -0.565247 1.055739 -0.182729 7 1 0 -0.932602 1.968215 0.290599 8 1 0 -0.442322 1.281961 -1.244660 9 6 0 0.796682 0.727896 0.426063 10 1 0 0.707282 0.548095 1.498875 11 1 0 1.440209 1.600592 0.306166 12 6 0 1.502001 -0.446846 -0.222996 13 1 0 1.030069 -1.398896 0.001395 14 1 0 1.577210 -0.328642 -1.303138 15 6 0 -1.839213 -0.503391 1.364332 16 1 0 -2.046384 0.322765 2.045633 17 1 0 -0.944256 -1.020027 1.707737 18 1 0 -2.675747 -1.202666 1.422552 19 8 0 -1.263638 -1.084141 -0.912529 20 1 0 -1.947377 -1.755273 -0.899609 21 8 0 2.845996 -0.581623 0.300294 22 8 0 3.634607 0.354435 -0.142147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089747 0.000000 3 H 1.771732 1.090389 0.000000 4 H 1.768826 1.092168 1.763411 0.000000 5 C 2.162284 1.526991 2.172834 2.165705 0.000000 6 C 2.699279 2.494184 2.785454 3.451891 1.531696 7 H 2.889579 2.625125 2.465846 3.661191 2.132974 8 H 2.463703 2.713959 3.153477 3.687382 2.129507 9 C 4.185349 3.912874 4.189596 4.757529 2.616401 10 H 4.742818 4.236362 4.368113 4.985669 2.896940 11 H 4.748229 4.623656 4.771601 5.571273 3.516010 12 C 4.778421 4.612128 5.171592 5.282493 3.203737 13 H 4.813156 4.509728 5.174954 4.977999 3.037968 14 H 4.621388 4.701411 5.365312 5.388272 3.486867 15 C 3.457058 2.506075 2.754246 2.757857 1.526558 16 H 3.791976 2.804978 2.610640 3.182845 2.171146 17 H 4.300094 3.459255 3.781897 3.728615 2.169998 18 H 3.716353 2.702823 3.020384 2.501226 2.162996 19 O 2.669010 2.411915 3.365377 2.674823 1.431020 20 H 2.933113 2.571485 3.570324 2.420151 1.960850 21 O 6.202207 6.006220 6.482980 6.678555 4.564767 22 O 6.679281 6.633186 7.035600 7.428876 5.314011 6 7 8 9 10 6 C 0.000000 7 H 1.091606 0.000000 8 H 1.092696 1.751668 0.000000 9 C 1.527403 2.132409 2.152542 0.000000 10 H 2.169061 2.483121 3.063843 1.091443 0.000000 11 H 2.134886 2.401171 2.459779 1.090918 1.751425 12 C 2.555953 3.467505 2.795168 1.516170 2.141571 13 H 2.933286 3.908088 3.302662 2.181296 2.477380 14 H 2.786027 3.756955 2.583790 2.171550 3.062143 15 C 2.539148 2.843181 3.456244 3.056854 2.758325 16 H 2.774278 2.651068 3.784059 3.296993 2.816450 17 H 2.833076 3.307266 3.777266 2.780070 2.286964 18 H 3.483035 3.791354 4.274995 4.096074 3.809970 19 O 2.366315 3.297573 2.526521 3.052905 3.516190 20 H 3.213407 4.038654 3.407204 3.931080 4.255049 21 O 3.814557 4.558462 4.083242 2.435230 2.699437 22 O 4.258198 4.863225 4.324025 2.918245 3.361501 11 12 13 14 15 11 H 0.000000 12 C 2.115617 0.000000 13 H 3.042701 1.086033 0.000000 14 H 2.516063 1.089190 1.773869 0.000000 15 C 4.037458 3.699529 3.300349 4.337958 0.000000 16 H 4.100600 4.281357 4.075241 4.976849 1.090699 17 H 3.810213 3.168665 2.636874 3.987627 1.088940 18 H 5.103496 4.553314 3.973823 5.126495 1.091863 19 O 4.000475 2.920678 2.489060 2.965430 2.419226 20 H 4.918481 3.750732 3.131133 3.823718 2.589273 21 O 2.595830 1.448559 2.013671 2.060294 4.805152 22 O 2.563060 2.279605 3.142991 2.459142 5.741781 16 17 18 19 20 16 H 0.000000 17 H 1.769732 0.000000 18 H 1.763878 1.764299 0.000000 19 O 3.367907 2.640438 2.731429 0.000000 20 H 3.605897 2.888787 2.495662 0.958166 0.000000 21 O 5.272524 4.066830 5.668757 4.314228 5.078745 22 O 6.087778 5.126129 6.685314 5.162925 6.015244 21 22 21 O 0.000000 22 O 1.301485 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886391 1.053505 -1.451155 2 6 0 -2.984032 0.598759 -0.465650 3 1 0 -3.315518 1.360983 0.240099 4 1 0 -3.759566 -0.168544 -0.516861 5 6 0 -1.654934 -0.014027 -0.030113 6 6 0 -0.564299 1.060495 -0.074948 7 1 0 -0.927332 1.923259 0.486700 8 1 0 -0.468002 1.382235 -1.114753 9 6 0 0.813955 0.692472 0.470886 10 1 0 0.751076 0.416310 1.524939 11 1 0 1.447897 1.578553 0.415379 12 6 0 1.512709 -0.412475 -0.296972 13 1 0 1.053357 -1.385308 -0.148444 14 1 0 1.561693 -0.197137 -1.363538 15 6 0 -1.789871 -0.643303 1.354150 16 1 0 -1.987244 0.116377 2.111485 17 1 0 -0.883241 -1.180033 1.629350 18 1 0 -2.619514 -1.352993 1.368211 19 8 0 -1.263444 -1.011908 -0.978157 20 1 0 -1.941612 -1.688036 -1.010134 21 8 0 2.869576 -0.580720 0.181492 22 8 0 3.640521 0.398791 -0.192761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6746329 0.7171526 0.7055245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36444 -19.31231 -19.26088 -10.35635 -10.33831 Alpha occ. eigenvalues -- -10.29301 -10.29273 -10.28543 -10.28401 -1.29856 Alpha occ. eigenvalues -- -1.13900 -0.97851 -0.91704 -0.86374 -0.80403 Alpha occ. eigenvalues -- -0.77898 -0.71787 -0.66790 -0.61172 -0.60208 Alpha occ. eigenvalues -- -0.59168 -0.58113 -0.56370 -0.53789 -0.52223 Alpha occ. eigenvalues -- -0.50514 -0.49907 -0.49389 -0.46221 -0.45377 Alpha occ. eigenvalues -- -0.44772 -0.44455 -0.42807 -0.40355 -0.37199 Alpha occ. eigenvalues -- -0.35928 -0.35376 Alpha virt. eigenvalues -- 0.02369 0.03386 0.03585 0.04169 0.05279 Alpha virt. eigenvalues -- 0.05453 0.05479 0.05710 0.06129 0.07700 Alpha virt. eigenvalues -- 0.07872 0.07953 0.08512 0.09832 0.10701 Alpha virt. eigenvalues -- 0.10825 0.11342 0.11789 0.12050 0.12653 Alpha virt. eigenvalues -- 0.12991 0.13310 0.13662 0.14110 0.14492 Alpha virt. eigenvalues -- 0.14789 0.15182 0.15243 0.15723 0.16048 Alpha virt. eigenvalues -- 0.16700 0.17413 0.18347 0.18491 0.18927 Alpha virt. eigenvalues -- 0.19634 0.20585 0.21151 0.21298 0.21994 Alpha virt. eigenvalues -- 0.22180 0.22668 0.22836 0.23552 0.23686 Alpha virt. eigenvalues -- 0.24300 0.24876 0.25465 0.26092 0.26288 Alpha virt. eigenvalues -- 0.26623 0.26804 0.27201 0.27844 0.28248 Alpha virt. eigenvalues -- 0.28797 0.29052 0.29340 0.30121 0.30904 Alpha virt. eigenvalues -- 0.31421 0.31663 0.31959 0.32418 0.33451 Alpha virt. eigenvalues -- 0.33921 0.34586 0.35301 0.35528 0.35886 Alpha virt. eigenvalues -- 0.36422 0.36681 0.37286 0.37572 0.38017 Alpha virt. eigenvalues -- 0.38417 0.38804 0.39088 0.39274 0.39712 Alpha virt. eigenvalues -- 0.40302 0.40416 0.40885 0.41419 0.41788 Alpha virt. eigenvalues -- 0.42087 0.42448 0.43407 0.43724 0.43889 Alpha virt. eigenvalues -- 0.44670 0.45304 0.45459 0.45655 0.46694 Alpha virt. eigenvalues -- 0.46893 0.47421 0.47693 0.47964 0.48280 Alpha virt. eigenvalues -- 0.49120 0.49604 0.50361 0.51120 0.51458 Alpha virt. eigenvalues -- 0.52043 0.52773 0.53079 0.53278 0.53686 Alpha virt. eigenvalues -- 0.54503 0.55137 0.55396 0.55753 0.56498 Alpha virt. eigenvalues -- 0.57050 0.57649 0.57745 0.58748 0.59072 Alpha virt. eigenvalues -- 0.59648 0.60429 0.61017 0.61576 0.61702 Alpha virt. eigenvalues -- 0.62372 0.63314 0.63594 0.64327 0.64825 Alpha virt. eigenvalues -- 0.65494 0.66144 0.66474 0.67388 0.68473 Alpha virt. eigenvalues -- 0.68597 0.69207 0.69717 0.70687 0.71530 Alpha virt. eigenvalues -- 0.71951 0.72822 0.73474 0.74224 0.74844 Alpha virt. eigenvalues -- 0.75699 0.76422 0.76815 0.77347 0.77784 Alpha virt. eigenvalues -- 0.78564 0.79715 0.79901 0.80486 0.81005 Alpha virt. eigenvalues -- 0.81414 0.82059 0.83034 0.83482 0.83787 Alpha virt. eigenvalues -- 0.84285 0.84758 0.85419 0.85872 0.86748 Alpha virt. eigenvalues -- 0.86981 0.87410 0.88065 0.88115 0.88613 Alpha virt. eigenvalues -- 0.89435 0.90073 0.90289 0.91002 0.92096 Alpha virt. eigenvalues -- 0.92915 0.93446 0.93672 0.93843 0.94707 Alpha virt. eigenvalues -- 0.94916 0.95376 0.96036 0.96508 0.97587 Alpha virt. eigenvalues -- 0.97793 0.98541 0.99380 1.00280 1.00787 Alpha virt. eigenvalues -- 1.01119 1.01369 1.02527 1.02995 1.03429 Alpha virt. eigenvalues -- 1.04535 1.05373 1.06126 1.06783 1.07630 Alpha virt. eigenvalues -- 1.08434 1.08771 1.09055 1.09782 1.10588 Alpha virt. eigenvalues -- 1.11324 1.11831 1.12249 1.12867 1.13352 Alpha virt. eigenvalues -- 1.13907 1.14796 1.15707 1.15968 1.17415 Alpha virt. eigenvalues -- 1.18018 1.18573 1.18862 1.19447 1.20776 Alpha virt. eigenvalues -- 1.20969 1.22229 1.22903 1.23358 1.24315 Alpha virt. eigenvalues -- 1.24767 1.25273 1.25769 1.27387 1.27594 Alpha virt. eigenvalues -- 1.28380 1.29096 1.30309 1.30676 1.31159 Alpha virt. eigenvalues -- 1.32139 1.32925 1.34220 1.34477 1.34795 Alpha virt. eigenvalues -- 1.36042 1.36886 1.37157 1.38426 1.39859 Alpha virt. eigenvalues -- 1.40140 1.41537 1.41869 1.42354 1.43325 Alpha virt. eigenvalues -- 1.43631 1.44636 1.45650 1.46651 1.46982 Alpha virt. eigenvalues -- 1.47572 1.48785 1.49258 1.49685 1.49818 Alpha virt. eigenvalues -- 1.50490 1.51182 1.52808 1.53770 1.54402 Alpha virt. eigenvalues -- 1.55211 1.55272 1.55761 1.57167 1.57913 Alpha virt. eigenvalues -- 1.58165 1.58689 1.59591 1.59945 1.60280 Alpha virt. eigenvalues -- 1.60873 1.61639 1.61970 1.62493 1.63037 Alpha virt. eigenvalues -- 1.63639 1.64580 1.65143 1.65835 1.66649 Alpha virt. eigenvalues -- 1.67617 1.67779 1.68772 1.69280 1.69498 Alpha virt. eigenvalues -- 1.69961 1.71470 1.72103 1.72599 1.73647 Alpha virt. eigenvalues -- 1.74067 1.75368 1.75988 1.76715 1.77042 Alpha virt. eigenvalues -- 1.78122 1.78625 1.78818 1.80328 1.80577 Alpha virt. eigenvalues -- 1.81660 1.82046 1.83209 1.83556 1.84207 Alpha virt. eigenvalues -- 1.85230 1.86336 1.87022 1.87757 1.88706 Alpha virt. eigenvalues -- 1.89016 1.91062 1.91621 1.91960 1.93201 Alpha virt. eigenvalues -- 1.93753 1.94892 1.96302 1.96622 1.97805 Alpha virt. eigenvalues -- 1.98252 1.99132 1.99587 2.00617 2.02254 Alpha virt. eigenvalues -- 2.02614 2.03255 2.03940 2.04667 2.05880 Alpha virt. eigenvalues -- 2.07058 2.07673 2.08463 2.09512 2.11133 Alpha virt. eigenvalues -- 2.11744 2.12178 2.13059 2.13227 2.15126 Alpha virt. eigenvalues -- 2.15921 2.16455 2.16843 2.17966 2.19145 Alpha virt. eigenvalues -- 2.20025 2.20472 2.21460 2.22779 2.23344 Alpha virt. eigenvalues -- 2.23997 2.25249 2.26635 2.27094 2.27445 Alpha virt. eigenvalues -- 2.28842 2.30265 2.32366 2.32829 2.33573 Alpha virt. eigenvalues -- 2.34414 2.37510 2.38385 2.40004 2.40303 Alpha virt. eigenvalues -- 2.41327 2.42279 2.42654 2.43790 2.45310 Alpha virt. eigenvalues -- 2.48964 2.48996 2.50272 2.51594 2.53580 Alpha virt. eigenvalues -- 2.56173 2.57045 2.57940 2.58504 2.60266 Alpha virt. eigenvalues -- 2.62476 2.64572 2.66248 2.67990 2.69875 Alpha virt. eigenvalues -- 2.73092 2.73683 2.77011 2.77589 2.80758 Alpha virt. eigenvalues -- 2.83012 2.83203 2.85488 2.86088 2.89840 Alpha virt. eigenvalues -- 2.93714 2.94739 2.95664 2.96864 2.98141 Alpha virt. eigenvalues -- 2.99596 3.01615 3.04460 3.05813 3.09249 Alpha virt. eigenvalues -- 3.11017 3.11999 3.15530 3.18730 3.19761 Alpha virt. eigenvalues -- 3.21527 3.24600 3.27789 3.28896 3.30120 Alpha virt. eigenvalues -- 3.31948 3.32256 3.33257 3.34050 3.34856 Alpha virt. eigenvalues -- 3.36077 3.38264 3.39390 3.39640 3.42466 Alpha virt. eigenvalues -- 3.43114 3.44754 3.45966 3.47071 3.48540 Alpha virt. eigenvalues -- 3.50191 3.51004 3.52388 3.53301 3.54061 Alpha virt. eigenvalues -- 3.55279 3.55583 3.56253 3.57433 3.59639 Alpha virt. eigenvalues -- 3.60013 3.60874 3.62833 3.63549 3.64692 Alpha virt. eigenvalues -- 3.65932 3.66390 3.67569 3.68606 3.69207 Alpha virt. eigenvalues -- 3.70244 3.72479 3.73513 3.73987 3.75032 Alpha virt. eigenvalues -- 3.76416 3.76641 3.77642 3.78542 3.79927 Alpha virt. eigenvalues -- 3.81316 3.81590 3.82909 3.84424 3.85516 Alpha virt. eigenvalues -- 3.86037 3.87287 3.87890 3.90277 3.90774 Alpha virt. eigenvalues -- 3.93195 3.93778 3.95401 3.96077 3.96974 Alpha virt. eigenvalues -- 3.98085 3.99411 4.00849 4.01529 4.03400 Alpha virt. eigenvalues -- 4.04419 4.05754 4.05978 4.07996 4.09102 Alpha virt. eigenvalues -- 4.09534 4.11080 4.11833 4.12705 4.13560 Alpha virt. eigenvalues -- 4.15320 4.15968 4.17362 4.19052 4.20192 Alpha virt. eigenvalues -- 4.21767 4.23024 4.23765 4.25358 4.26675 Alpha virt. eigenvalues -- 4.27269 4.29615 4.32310 4.33993 4.34111 Alpha virt. eigenvalues -- 4.36680 4.37944 4.39368 4.40161 4.42142 Alpha virt. eigenvalues -- 4.42711 4.44430 4.45020 4.47057 4.47776 Alpha virt. eigenvalues -- 4.49225 4.49935 4.50939 4.53190 4.54445 Alpha virt. eigenvalues -- 4.55469 4.57356 4.58324 4.59585 4.60708 Alpha virt. eigenvalues -- 4.62262 4.62528 4.65762 4.66795 4.68332 Alpha virt. eigenvalues -- 4.68847 4.70074 4.71882 4.72904 4.73471 Alpha virt. eigenvalues -- 4.74067 4.76348 4.77534 4.78543 4.79124 Alpha virt. eigenvalues -- 4.81436 4.83656 4.84989 4.86705 4.88726 Alpha virt. eigenvalues -- 4.89434 4.90216 4.92054 4.95587 4.96057 Alpha virt. eigenvalues -- 4.97700 4.98897 5.02519 5.03855 5.05826 Alpha virt. eigenvalues -- 5.06440 5.07834 5.09178 5.11012 5.11708 Alpha virt. eigenvalues -- 5.12070 5.13427 5.15095 5.17149 5.18648 Alpha virt. eigenvalues -- 5.19147 5.19824 5.21147 5.22540 5.24889 Alpha virt. eigenvalues -- 5.25784 5.26065 5.27740 5.28792 5.29720 Alpha virt. eigenvalues -- 5.31161 5.32814 5.34812 5.36152 5.37398 Alpha virt. eigenvalues -- 5.39684 5.41749 5.44662 5.44874 5.45647 Alpha virt. eigenvalues -- 5.47489 5.51363 5.51518 5.52035 5.56752 Alpha virt. eigenvalues -- 5.57725 5.60160 5.62679 5.63048 5.65930 Alpha virt. eigenvalues -- 5.66842 5.69941 5.71544 5.76760 5.81143 Alpha virt. eigenvalues -- 5.82494 5.83877 5.84449 5.87083 5.89339 Alpha virt. eigenvalues -- 5.92111 5.94325 5.95354 5.97712 5.99029 Alpha virt. eigenvalues -- 6.02852 6.02898 6.05531 6.05955 6.10044 Alpha virt. eigenvalues -- 6.12212 6.16821 6.20437 6.22297 6.23732 Alpha virt. eigenvalues -- 6.27032 6.34017 6.40735 6.46180 6.48774 Alpha virt. eigenvalues -- 6.50321 6.52996 6.55708 6.59174 6.62623 Alpha virt. eigenvalues -- 6.63346 6.65240 6.68605 6.68816 6.71899 Alpha virt. eigenvalues -- 6.74418 6.75283 6.76103 6.77191 6.79148 Alpha virt. eigenvalues -- 6.83102 6.89397 6.92152 6.96673 7.04914 Alpha virt. eigenvalues -- 7.10520 7.12628 7.18527 7.19009 7.25139 Alpha virt. eigenvalues -- 7.26683 7.28340 7.34685 7.38588 7.43646 Alpha virt. eigenvalues -- 7.55529 7.66540 7.78702 7.92864 7.97306 Alpha virt. eigenvalues -- 8.27318 8.38771 13.28277 14.75888 16.82234 Alpha virt. eigenvalues -- 17.43428 17.62960 17.82388 17.90946 18.65492 Alpha virt. eigenvalues -- 19.47351 Beta occ. eigenvalues -- -19.35546 -19.29560 -19.26088 -10.35634 -10.33865 Beta occ. eigenvalues -- -10.29298 -10.29246 -10.28543 -10.28402 -1.27015 Beta occ. eigenvalues -- -1.13900 -0.95058 -0.91311 -0.85790 -0.80394 Beta occ. eigenvalues -- -0.77240 -0.71285 -0.66566 -0.60276 -0.59628 Beta occ. eigenvalues -- -0.58092 -0.56094 -0.54845 -0.52659 -0.52023 Beta occ. eigenvalues -- -0.50072 -0.49574 -0.47937 -0.45924 -0.45186 Beta occ. eigenvalues -- -0.44674 -0.43031 -0.42065 -0.40280 -0.37121 Beta occ. eigenvalues -- -0.34029 Beta virt. eigenvalues -- -0.02293 0.02372 0.03396 0.03591 0.04194 Beta virt. eigenvalues -- 0.05309 0.05451 0.05488 0.05761 0.06180 Beta virt. eigenvalues -- 0.07727 0.07905 0.08021 0.08546 0.09854 Beta virt. eigenvalues -- 0.10728 0.10841 0.11348 0.11826 0.12070 Beta virt. eigenvalues -- 0.12666 0.13034 0.13316 0.13669 0.14136 Beta virt. eigenvalues -- 0.14509 0.14863 0.15186 0.15317 0.15819 Beta virt. eigenvalues -- 0.16140 0.16720 0.17563 0.18453 0.18614 Beta virt. eigenvalues -- 0.18984 0.19731 0.20742 0.21198 0.21311 Beta virt. eigenvalues -- 0.22019 0.22190 0.22749 0.22910 0.23602 Beta virt. eigenvalues -- 0.24182 0.24452 0.24906 0.25511 0.26137 Beta virt. eigenvalues -- 0.26314 0.26792 0.26883 0.27494 0.27962 Beta virt. eigenvalues -- 0.28561 0.28907 0.29091 0.29605 0.30143 Beta virt. eigenvalues -- 0.30978 0.31498 0.31735 0.31993 0.32445 Beta virt. eigenvalues -- 0.33513 0.33973 0.34598 0.35319 0.35578 Beta virt. eigenvalues -- 0.35901 0.36447 0.36689 0.37355 0.37572 Beta virt. eigenvalues -- 0.38053 0.38472 0.38826 0.39093 0.39323 Beta virt. eigenvalues -- 0.39736 0.40348 0.40443 0.40893 0.41430 Beta virt. eigenvalues -- 0.41812 0.42164 0.42487 0.43425 0.43734 Beta virt. eigenvalues -- 0.43899 0.44767 0.45316 0.45512 0.45681 Beta virt. eigenvalues -- 0.46726 0.46924 0.47434 0.47723 0.47982 Beta virt. eigenvalues -- 0.48312 0.49143 0.49622 0.50383 0.51149 Beta virt. eigenvalues -- 0.51470 0.52064 0.52810 0.53096 0.53315 Beta virt. eigenvalues -- 0.53683 0.54533 0.55172 0.55415 0.55756 Beta virt. eigenvalues -- 0.56518 0.57068 0.57659 0.57743 0.58805 Beta virt. eigenvalues -- 0.59095 0.59720 0.60454 0.61034 0.61580 Beta virt. eigenvalues -- 0.61733 0.62401 0.63367 0.63658 0.64447 Beta virt. eigenvalues -- 0.64856 0.65529 0.66193 0.66510 0.67519 Beta virt. eigenvalues -- 0.68514 0.68636 0.69279 0.69740 0.70784 Beta virt. eigenvalues -- 0.71605 0.71984 0.72840 0.73501 0.74270 Beta virt. eigenvalues -- 0.74880 0.75749 0.76478 0.76834 0.77423 Beta virt. eigenvalues -- 0.78141 0.78726 0.79767 0.79944 0.80736 Beta virt. eigenvalues -- 0.81107 0.81642 0.82230 0.83274 0.83569 Beta virt. eigenvalues -- 0.83847 0.84340 0.84831 0.85521 0.85893 Beta virt. eigenvalues -- 0.86840 0.87005 0.87485 0.88107 0.88200 Beta virt. eigenvalues -- 0.88638 0.89515 0.90105 0.90378 0.91081 Beta virt. eigenvalues -- 0.92132 0.92984 0.93554 0.93710 0.93946 Beta virt. eigenvalues -- 0.94724 0.94959 0.95465 0.96170 0.96610 Beta virt. eigenvalues -- 0.97643 0.97886 0.98623 0.99481 1.00469 Beta virt. eigenvalues -- 1.00815 1.01179 1.01425 1.02562 1.03037 Beta virt. eigenvalues -- 1.03551 1.04628 1.05419 1.06153 1.06865 Beta virt. eigenvalues -- 1.07732 1.08530 1.08821 1.09173 1.09806 Beta virt. eigenvalues -- 1.10614 1.11437 1.11865 1.12283 1.12914 Beta virt. eigenvalues -- 1.13404 1.14030 1.14862 1.15747 1.15995 Beta virt. eigenvalues -- 1.17499 1.18046 1.18579 1.19011 1.19520 Beta virt. eigenvalues -- 1.20804 1.20982 1.22248 1.22934 1.23399 Beta virt. eigenvalues -- 1.24377 1.24868 1.25321 1.25864 1.27459 Beta virt. eigenvalues -- 1.27625 1.28435 1.29256 1.30348 1.30791 Beta virt. eigenvalues -- 1.31197 1.32259 1.32957 1.34309 1.34496 Beta virt. eigenvalues -- 1.34825 1.36064 1.36947 1.37282 1.38457 Beta virt. eigenvalues -- 1.39960 1.40155 1.41695 1.41937 1.42480 Beta virt. eigenvalues -- 1.43404 1.43677 1.44646 1.45696 1.46723 Beta virt. eigenvalues -- 1.47050 1.47587 1.48829 1.49290 1.49707 Beta virt. eigenvalues -- 1.49880 1.50512 1.51289 1.52891 1.53839 Beta virt. eigenvalues -- 1.54437 1.55262 1.55340 1.55811 1.57199 Beta virt. eigenvalues -- 1.57968 1.58203 1.58718 1.59629 1.59966 Beta virt. eigenvalues -- 1.60339 1.60950 1.61712 1.62032 1.62652 Beta virt. eigenvalues -- 1.63069 1.63703 1.64644 1.65175 1.65885 Beta virt. eigenvalues -- 1.66708 1.67670 1.67858 1.68805 1.69342 Beta virt. eigenvalues -- 1.69548 1.70013 1.71491 1.72189 1.72695 Beta virt. eigenvalues -- 1.73713 1.74103 1.75440 1.76010 1.76771 Beta virt. eigenvalues -- 1.77076 1.78185 1.78703 1.78915 1.80378 Beta virt. eigenvalues -- 1.80614 1.81732 1.82122 1.83286 1.83681 Beta virt. eigenvalues -- 1.84322 1.85362 1.86439 1.87092 1.87831 Beta virt. eigenvalues -- 1.88742 1.89037 1.91099 1.91842 1.92161 Beta virt. eigenvalues -- 1.93280 1.93870 1.94973 1.96434 1.96710 Beta virt. eigenvalues -- 1.97930 1.98362 1.99210 1.99835 2.00789 Beta virt. eigenvalues -- 2.02544 2.02733 2.03576 2.04118 2.04887 Beta virt. eigenvalues -- 2.06062 2.07290 2.07895 2.08670 2.09766 Beta virt. eigenvalues -- 2.11250 2.12088 2.12432 2.13486 2.13962 Beta virt. eigenvalues -- 2.15219 2.16219 2.16887 2.17233 2.18437 Beta virt. eigenvalues -- 2.19792 2.20255 2.20628 2.21589 2.23098 Beta virt. eigenvalues -- 2.23762 2.24219 2.25544 2.26987 2.27255 Beta virt. eigenvalues -- 2.27880 2.29170 2.30364 2.32459 2.33009 Beta virt. eigenvalues -- 2.33654 2.34780 2.37912 2.38672 2.40106 Beta virt. eigenvalues -- 2.40560 2.41720 2.42567 2.42814 2.44094 Beta virt. eigenvalues -- 2.45559 2.49057 2.49274 2.50350 2.51722 Beta virt. eigenvalues -- 2.53714 2.56406 2.57350 2.58272 2.58752 Beta virt. eigenvalues -- 2.60385 2.62554 2.64737 2.66417 2.68376 Beta virt. eigenvalues -- 2.70252 2.73195 2.73869 2.77486 2.77975 Beta virt. eigenvalues -- 2.80924 2.83193 2.83385 2.85718 2.86369 Beta virt. eigenvalues -- 2.90001 2.94205 2.95106 2.95848 2.97123 Beta virt. eigenvalues -- 2.98449 2.99851 3.01952 3.04567 3.05882 Beta virt. eigenvalues -- 3.09389 3.11160 3.12390 3.15636 3.18970 Beta virt. eigenvalues -- 3.20744 3.21745 3.24966 3.27953 3.29042 Beta virt. eigenvalues -- 3.30239 3.32038 3.32327 3.33485 3.34205 Beta virt. eigenvalues -- 3.34936 3.36181 3.38399 3.39563 3.40064 Beta virt. eigenvalues -- 3.42499 3.43323 3.44877 3.45996 3.47124 Beta virt. eigenvalues -- 3.48652 3.50213 3.51118 3.52448 3.53332 Beta virt. eigenvalues -- 3.54103 3.55332 3.55612 3.56314 3.57473 Beta virt. eigenvalues -- 3.59662 3.60084 3.60894 3.62876 3.63600 Beta virt. eigenvalues -- 3.64717 3.65971 3.66411 3.67613 3.68649 Beta virt. eigenvalues -- 3.69225 3.70321 3.72514 3.73538 3.74003 Beta virt. eigenvalues -- 3.75076 3.76461 3.76682 3.77662 3.78635 Beta virt. eigenvalues -- 3.79941 3.81357 3.81643 3.83000 3.84457 Beta virt. eigenvalues -- 3.85550 3.86093 3.87351 3.87927 3.90343 Beta virt. eigenvalues -- 3.90814 3.93219 3.93808 3.95415 3.96116 Beta virt. eigenvalues -- 3.97035 3.98219 3.99435 4.00963 4.01582 Beta virt. eigenvalues -- 4.03471 4.04460 4.05792 4.06033 4.08071 Beta virt. eigenvalues -- 4.09238 4.09591 4.11137 4.11887 4.12847 Beta virt. eigenvalues -- 4.13703 4.15347 4.16032 4.17447 4.19124 Beta virt. eigenvalues -- 4.20273 4.21844 4.23075 4.23909 4.25424 Beta virt. eigenvalues -- 4.26813 4.27667 4.29739 4.32508 4.34142 Beta virt. eigenvalues -- 4.35372 4.38065 4.38322 4.39481 4.40574 Beta virt. eigenvalues -- 4.42238 4.42854 4.44470 4.45499 4.47262 Beta virt. eigenvalues -- 4.47849 4.49337 4.49987 4.51549 4.53317 Beta virt. eigenvalues -- 4.54560 4.55598 4.57492 4.58393 4.59860 Beta virt. eigenvalues -- 4.61242 4.62380 4.62594 4.65868 4.66836 Beta virt. eigenvalues -- 4.68484 4.68919 4.70440 4.72114 4.72944 Beta virt. eigenvalues -- 4.73546 4.74736 4.76384 4.77641 4.78701 Beta virt. eigenvalues -- 4.79383 4.81766 4.83832 4.85033 4.86868 Beta virt. eigenvalues -- 4.88818 4.89501 4.90228 4.92251 4.95637 Beta virt. eigenvalues -- 4.96233 4.97771 4.99026 5.02572 5.03972 Beta virt. eigenvalues -- 5.05863 5.06529 5.07859 5.09236 5.11033 Beta virt. eigenvalues -- 5.11735 5.12142 5.13483 5.15135 5.17190 Beta virt. eigenvalues -- 5.18722 5.19195 5.19854 5.21166 5.22629 Beta virt. eigenvalues -- 5.24930 5.25808 5.26131 5.27804 5.28809 Beta virt. eigenvalues -- 5.29766 5.31210 5.32841 5.34879 5.36191 Beta virt. eigenvalues -- 5.37437 5.39719 5.41774 5.44714 5.44900 Beta virt. eigenvalues -- 5.45697 5.47506 5.51385 5.51565 5.52060 Beta virt. eigenvalues -- 5.56780 5.57795 5.60386 5.62708 5.63070 Beta virt. eigenvalues -- 5.65968 5.66874 5.69984 5.72210 5.77059 Beta virt. eigenvalues -- 5.81390 5.82524 5.83895 5.84750 5.87135 Beta virt. eigenvalues -- 5.91003 5.92444 5.94630 5.95844 5.98163 Beta virt. eigenvalues -- 5.99161 6.02981 6.03072 6.05952 6.06331 Beta virt. eigenvalues -- 6.10208 6.12649 6.17482 6.21242 6.25046 Beta virt. eigenvalues -- 6.26765 6.30492 6.34619 6.40990 6.48132 Beta virt. eigenvalues -- 6.50116 6.51112 6.54132 6.55851 6.60997 Beta virt. eigenvalues -- 6.62728 6.65239 6.65339 6.68863 6.70637 Beta virt. eigenvalues -- 6.71979 6.74987 6.75750 6.77769 6.82007 Beta virt. eigenvalues -- 6.83100 6.83437 6.90882 6.96108 6.99486 Beta virt. eigenvalues -- 7.04972 7.10995 7.16377 7.19024 7.20430 Beta virt. eigenvalues -- 7.25986 7.28561 7.29506 7.35998 7.38649 Beta virt. eigenvalues -- 7.46755 7.55536 7.66579 7.79668 7.94082 Beta virt. eigenvalues -- 7.97376 8.28351 8.38775 13.31203 14.77310 Beta virt. eigenvalues -- 16.82235 17.43452 17.62968 17.82390 17.90942 Beta virt. eigenvalues -- 18.65489 19.47355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409042 0.493967 0.007635 -0.010382 -0.032506 -0.044336 2 C 0.493967 7.037099 0.476957 0.427459 -0.420819 -0.111822 3 H 0.007635 0.476957 0.363623 0.010443 -0.026164 -0.042209 4 H -0.010382 0.427459 0.010443 0.370098 -0.055857 0.012927 5 C -0.032506 -0.420819 -0.026164 -0.055857 5.877540 -0.567546 6 C -0.044336 -0.111822 -0.042209 0.012927 -0.567546 6.786598 7 H -0.019442 -0.008641 0.004910 0.002545 -0.079218 0.402193 8 H -0.027492 -0.158683 -0.025007 -0.001778 -0.181463 0.584809 9 C 0.006326 0.020000 0.010477 -0.001270 0.224263 -0.324180 10 H -0.000488 -0.005799 0.000522 -0.000773 -0.038728 -0.024041 11 H 0.001264 0.010298 0.001154 0.000524 0.013650 -0.148078 12 C -0.000439 -0.001001 0.002239 -0.000204 -0.047695 0.116157 13 H -0.000837 -0.005035 0.000415 -0.000197 0.020199 -0.040631 14 H -0.000305 0.001965 0.000041 -0.000001 -0.013133 0.016172 15 C -0.005056 -0.103822 -0.025479 -0.026709 -0.380713 0.034621 16 H -0.002478 -0.046755 -0.012597 -0.001657 0.000147 0.027257 17 H 0.002892 0.021988 0.000965 -0.002194 -0.045959 -0.070822 18 H -0.003519 -0.041473 -0.003610 -0.007597 -0.100786 0.022508 19 O 0.008646 0.039906 0.000274 -0.001371 -0.522346 0.095788 20 H 0.008474 -0.014026 -0.004712 -0.003852 0.024165 -0.012404 21 O -0.000026 -0.000254 0.000059 0.000012 0.005390 -0.012375 22 O -0.000049 0.000026 0.000088 -0.000018 0.004588 -0.014581 7 8 9 10 11 12 1 H -0.019442 -0.027492 0.006326 -0.000488 0.001264 -0.000439 2 C -0.008641 -0.158683 0.020000 -0.005799 0.010298 -0.001001 3 H 0.004910 -0.025007 0.010477 0.000522 0.001154 0.002239 4 H 0.002545 -0.001778 -0.001270 -0.000773 0.000524 -0.000204 5 C -0.079218 -0.181463 0.224263 -0.038728 0.013650 -0.047695 6 C 0.402193 0.584809 -0.324180 -0.024041 -0.148078 0.116157 7 H 0.581506 -0.033332 -0.110443 0.007044 -0.044402 0.016306 8 H -0.033332 0.680128 -0.205944 0.009959 -0.037212 -0.015060 9 C -0.110443 -0.205944 6.109136 0.363975 0.474594 -0.124583 10 H 0.007044 0.009959 0.363975 0.621337 -0.053631 0.033135 11 H -0.044402 -0.037212 0.474594 -0.053631 0.653430 -0.084009 12 C 0.016306 -0.015060 -0.124583 0.033135 -0.084009 5.747209 13 H 0.006006 -0.000137 0.031699 -0.005104 -0.006014 0.262195 14 H 0.003389 -0.008111 0.017324 0.006613 -0.025180 0.361526 15 C -0.020188 0.071214 -0.088173 0.023592 0.003971 0.000738 16 H 0.000070 0.011927 -0.008300 -0.002977 -0.001684 -0.003073 17 H -0.006529 -0.001586 -0.007232 -0.008191 0.003301 0.010570 18 H 0.000276 0.005000 0.006378 0.003760 -0.000281 -0.003357 19 O 0.013535 0.017810 -0.061757 0.006600 -0.003900 0.007313 20 H 0.000214 0.001098 0.000857 -0.000160 0.000273 -0.004854 21 O -0.000635 0.001713 0.024524 -0.000274 -0.008638 -0.087913 22 O 0.001306 0.000876 0.060735 -0.021905 -0.032982 -0.080708 13 14 15 16 17 18 1 H -0.000837 -0.000305 -0.005056 -0.002478 0.002892 -0.003519 2 C -0.005035 0.001965 -0.103822 -0.046755 0.021988 -0.041473 3 H 0.000415 0.000041 -0.025479 -0.012597 0.000965 -0.003610 4 H -0.000197 -0.000001 -0.026709 -0.001657 -0.002194 -0.007597 5 C 0.020199 -0.013133 -0.380713 0.000147 -0.045959 -0.100786 6 C -0.040631 0.016172 0.034621 0.027257 -0.070822 0.022508 7 H 0.006006 0.003389 -0.020188 0.000070 -0.006529 0.000276 8 H -0.000137 -0.008111 0.071214 0.011927 -0.001586 0.005000 9 C 0.031699 0.017324 -0.088173 -0.008300 -0.007232 0.006378 10 H -0.005104 0.006613 0.023592 -0.002977 -0.008191 0.003760 11 H -0.006014 -0.025180 0.003971 -0.001684 0.003301 -0.000281 12 C 0.262195 0.361526 0.000738 -0.003073 0.010570 -0.003357 13 H 0.448881 -0.044941 -0.003188 -0.002082 -0.002755 -0.001114 14 H -0.044941 0.414625 -0.001689 0.000094 0.001682 -0.000027 15 C -0.003188 -0.001689 6.532275 0.377498 0.373990 0.496011 16 H -0.002082 0.000094 0.377498 0.361441 -0.031552 0.016777 17 H -0.002755 0.001682 0.373990 -0.031552 0.467176 -0.026508 18 H -0.001114 -0.000027 0.496011 0.016777 -0.026508 0.414600 19 O -0.000347 0.000659 0.105412 -0.000184 0.007245 0.002144 20 H 0.006232 -0.001007 0.002040 -0.001537 0.015175 0.001102 21 O 0.068202 -0.061603 0.000872 -0.000382 -0.006027 0.000168 22 O -0.006898 0.029603 -0.003277 0.000019 0.000577 -0.000129 19 20 21 22 1 H 0.008646 0.008474 -0.000026 -0.000049 2 C 0.039906 -0.014026 -0.000254 0.000026 3 H 0.000274 -0.004712 0.000059 0.000088 4 H -0.001371 -0.003852 0.000012 -0.000018 5 C -0.522346 0.024165 0.005390 0.004588 6 C 0.095788 -0.012404 -0.012375 -0.014581 7 H 0.013535 0.000214 -0.000635 0.001306 8 H 0.017810 0.001098 0.001713 0.000876 9 C -0.061757 0.000857 0.024524 0.060735 10 H 0.006600 -0.000160 -0.000274 -0.021905 11 H -0.003900 0.000273 -0.008638 -0.032982 12 C 0.007313 -0.004854 -0.087913 -0.080708 13 H -0.000347 0.006232 0.068202 -0.006898 14 H 0.000659 -0.001007 -0.061603 0.029603 15 C 0.105412 0.002040 0.000872 -0.003277 16 H -0.000184 -0.001537 -0.000382 0.000019 17 H 0.007245 0.015175 -0.006027 0.000577 18 H 0.002144 0.001102 0.000168 -0.000129 19 O 8.889518 0.135447 0.006118 -0.000937 20 H 0.135447 0.798390 -0.000747 0.000144 21 O 0.006118 -0.000747 8.592121 -0.270672 22 O -0.000937 0.000144 -0.270672 8.691357 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000911 -0.001470 -0.001218 0.000861 -0.000223 -0.000753 2 C -0.001470 -0.004778 -0.001414 0.000291 0.004361 0.004937 3 H -0.001218 -0.001414 0.001653 -0.001057 0.003621 0.000155 4 H 0.000861 0.000291 -0.001057 0.000957 -0.002704 0.001184 5 C -0.000223 0.004361 0.003621 -0.002704 0.013997 0.009298 6 C -0.000753 0.004937 0.000155 0.001184 0.009298 -0.023081 7 H -0.000579 0.000534 0.000792 -0.000295 0.000601 0.008380 8 H 0.002034 0.003015 -0.000582 0.000555 -0.009417 -0.022098 9 C 0.000337 -0.007359 -0.003238 0.000546 -0.003755 0.034509 10 H -0.000009 -0.001869 -0.000262 -0.000041 -0.018963 -0.012198 11 H -0.000005 -0.000583 -0.000127 0.000010 0.001934 0.006216 12 C -0.000084 -0.000430 0.000204 -0.000121 -0.000322 0.010239 13 H -0.000009 0.000515 0.000155 -0.000046 -0.003982 -0.005450 14 H -0.000064 -0.000396 -0.000007 -0.000015 0.003482 -0.002234 15 C -0.000149 0.003333 0.001183 -0.000422 -0.000294 -0.006185 16 H -0.000018 0.000966 0.000472 -0.000070 0.001811 -0.003128 17 H -0.000030 0.000351 0.000083 -0.000039 0.002683 -0.001095 18 H -0.000186 -0.000668 0.000016 -0.000159 0.000848 0.000337 19 O 0.000256 0.001148 0.000075 0.000009 -0.000076 0.000104 20 H 0.000252 -0.000230 -0.000319 0.000507 -0.002953 -0.000559 21 O -0.000003 -0.000148 -0.000003 0.000006 -0.001654 0.000869 22 O 0.000017 0.000127 -0.000031 0.000007 0.000539 0.004024 7 8 9 10 11 12 1 H -0.000579 0.002034 0.000337 -0.000009 -0.000005 -0.000084 2 C 0.000534 0.003015 -0.007359 -0.001869 -0.000583 -0.000430 3 H 0.000792 -0.000582 -0.003238 -0.000262 -0.000127 0.000204 4 H -0.000295 0.000555 0.000546 -0.000041 0.000010 -0.000121 5 C 0.000601 -0.009417 -0.003755 -0.018963 0.001934 -0.000322 6 C 0.008380 -0.022098 0.034509 -0.012198 0.006216 0.010239 7 H 0.003678 -0.001800 -0.008756 -0.001636 -0.001247 0.000197 8 H -0.001800 0.003663 0.016737 0.008235 0.002190 0.003436 9 C -0.008756 0.016737 0.032440 -0.041672 -0.002256 -0.010904 10 H -0.001636 0.008235 -0.041672 0.083526 -0.013367 -0.002404 11 H -0.001247 0.002190 -0.002256 -0.013367 -0.000436 0.002295 12 C 0.000197 0.003436 -0.010904 -0.002404 0.002295 -0.020615 13 H -0.000118 -0.000243 0.000428 0.005598 0.001392 0.006156 14 H 0.000676 -0.001971 0.006446 -0.005727 -0.000330 -0.000335 15 C 0.000503 -0.002034 0.004055 0.002056 0.000136 0.000260 16 H 0.000296 -0.000782 0.002635 0.000326 0.000171 -0.000279 17 H 0.000526 -0.000510 0.002474 -0.003346 -0.000039 -0.000329 18 H 0.000322 -0.000072 -0.001799 -0.000866 -0.000066 0.000074 19 O -0.000135 -0.000860 0.001166 -0.000563 0.000428 0.000857 20 H -0.000264 0.001034 0.001066 0.000643 -0.000014 -0.000245 21 O -0.000270 0.000161 -0.016187 0.025921 -0.007046 -0.016457 22 O 0.000218 -0.000187 -0.004395 -0.015505 0.012069 0.016000 13 14 15 16 17 18 1 H -0.000009 -0.000064 -0.000149 -0.000018 -0.000030 -0.000186 2 C 0.000515 -0.000396 0.003333 0.000966 0.000351 -0.000668 3 H 0.000155 -0.000007 0.001183 0.000472 0.000083 0.000016 4 H -0.000046 -0.000015 -0.000422 -0.000070 -0.000039 -0.000159 5 C -0.003982 0.003482 -0.000294 0.001811 0.002683 0.000848 6 C -0.005450 -0.002234 -0.006185 -0.003128 -0.001095 0.000337 7 H -0.000118 0.000676 0.000503 0.000296 0.000526 0.000322 8 H -0.000243 -0.001971 -0.002034 -0.000782 -0.000510 -0.000072 9 C 0.000428 0.006446 0.004055 0.002635 0.002474 -0.001799 10 H 0.005598 -0.005727 0.002056 0.000326 -0.003346 -0.000866 11 H 0.001392 -0.000330 0.000136 0.000171 -0.000039 -0.000066 12 C 0.006156 -0.000335 0.000260 -0.000279 -0.000329 0.000074 13 H 0.001765 0.000286 0.000155 -0.000238 -0.001039 -0.000034 14 H 0.000286 0.001878 -0.000437 0.000043 0.000032 0.000040 15 C 0.000155 -0.000437 -0.000677 -0.001306 -0.000196 0.001002 16 H -0.000238 0.000043 -0.001306 -0.000351 -0.000886 0.000426 17 H -0.001039 0.000032 -0.000196 -0.000886 0.000292 0.000937 18 H -0.000034 0.000040 0.001002 0.000426 0.000937 -0.000097 19 O -0.000821 0.000186 -0.000957 -0.000153 0.000617 0.000404 20 H 0.000588 -0.000469 -0.000030 -0.000040 -0.000570 -0.000490 21 O -0.001286 0.002753 0.000611 0.000037 -0.000102 0.000007 22 O 0.000995 -0.007234 -0.000039 0.000085 0.000086 -0.000001 19 20 21 22 1 H 0.000256 0.000252 -0.000003 0.000017 2 C 0.001148 -0.000230 -0.000148 0.000127 3 H 0.000075 -0.000319 -0.000003 -0.000031 4 H 0.000009 0.000507 0.000006 0.000007 5 C -0.000076 -0.002953 -0.001654 0.000539 6 C 0.000104 -0.000559 0.000869 0.004024 7 H -0.000135 -0.000264 -0.000270 0.000218 8 H -0.000860 0.001034 0.000161 -0.000187 9 C 0.001166 0.001066 -0.016187 -0.004395 10 H -0.000563 0.000643 0.025921 -0.015505 11 H 0.000428 -0.000014 -0.007046 0.012069 12 C 0.000857 -0.000245 -0.016457 0.016000 13 H -0.000821 0.000588 -0.001286 0.000995 14 H 0.000186 -0.000469 0.002753 -0.007234 15 C -0.000957 -0.000030 0.000611 -0.000039 16 H -0.000153 -0.000040 0.000037 0.000085 17 H 0.000617 -0.000570 -0.000102 0.000086 18 H 0.000404 -0.000490 0.000007 -0.000001 19 O -0.001992 0.000546 -0.000162 0.000090 20 H 0.000546 0.001670 -0.000014 -0.000006 21 O -0.000162 -0.000014 0.467738 -0.160131 22 O 0.000090 -0.000006 -0.160131 0.852965 Mulliken charges and spin densities: 1 2 1 H 0.209107 -0.000131 2 C -1.611536 0.000232 3 H 0.259977 0.000150 4 H 0.289850 -0.000037 5 C 2.342991 -0.001165 6 C -0.686006 0.003472 7 H 0.283529 0.001625 8 H 0.311270 0.000505 9 C -0.418407 0.002518 10 H 0.085535 0.007876 11 H 0.283551 0.001325 12 C -0.104491 -0.012805 13 H 0.275451 0.004766 14 H 0.302303 -0.003394 15 C -1.363941 0.000571 16 H 0.320027 0.000017 17 H 0.303794 -0.000101 18 H 0.219677 -0.000025 19 O -0.745572 0.000166 20 H 0.049686 0.000104 21 O -0.249633 0.294639 22 O -0.357162 0.699695 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.852602 0.000214 5 C 2.342991 -0.001165 6 C -0.091206 0.005601 9 C -0.049321 0.011719 12 C 0.473264 -0.011434 15 C -0.520443 0.000461 19 O -0.695886 0.000270 21 O -0.249633 0.294639 22 O -0.357162 0.699695 Electronic spatial extent (au): = 1691.0308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5765 Y= -0.2574 Z= 0.5974 Tot= 4.6225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0610 YY= -53.3899 ZZ= -56.3247 XY= 1.1162 XZ= -0.7769 YZ= 0.7404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4692 YY= 5.2020 ZZ= 2.2672 XY= 1.1162 XZ= -0.7769 YZ= 0.7404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.1105 YYY= -9.9324 ZZZ= -2.9394 XYY= -1.4066 XXY= -11.6258 XXZ= -4.6424 XZZ= 7.4628 YZZ= -0.2502 YYZ= -2.7423 XYZ= -0.9589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.6271 YYYY= -254.7278 ZZZZ= -247.8085 XXXY= 16.4612 XXXZ= 6.0909 YYYX= 18.7852 YYYZ= 12.8650 ZZZX= 1.9789 ZZZY= 3.7060 XXYY= -298.2432 XXZZ= -307.0016 YYZZ= -82.6168 XXYZ= 15.5822 YYXZ= 6.7053 ZZXY= -0.5811 N-N= 4.904083390200D+02 E-N=-2.060992311580D+03 KE= 4.593188262351D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00151 -0.00054 -0.00050 2 C(13) -0.00007 -0.08127 -0.02900 -0.02711 3 H(1) 0.00001 0.02389 0.00853 0.00797 4 H(1) -0.00001 -0.02345 -0.00837 -0.00782 5 C(13) 0.00034 0.37723 0.13461 0.12583 6 C(13) -0.00063 -0.71286 -0.25437 -0.23778 7 H(1) 0.00036 1.59342 0.56857 0.53151 8 H(1) 0.00000 -0.00319 -0.00114 -0.00106 9 C(13) 0.00604 6.78472 2.42096 2.26314 10 H(1) -0.00022 -1.00567 -0.35885 -0.33545 11 H(1) -0.00026 -1.15561 -0.41235 -0.38547 12 C(13) -0.01079 -12.12988 -4.32824 -4.04609 13 H(1) 0.00030 1.32182 0.47166 0.44091 14 H(1) 0.00349 15.58582 5.56141 5.19887 15 C(13) -0.00002 -0.01750 -0.00625 -0.00584 16 H(1) 0.00000 -0.00250 -0.00089 -0.00083 17 H(1) 0.00000 -0.00537 -0.00191 -0.00179 18 H(1) 0.00000 0.00048 0.00017 0.00016 19 O(17) 0.00023 -0.13994 -0.04993 -0.04668 20 H(1) 0.00001 0.06130 0.02187 0.02045 21 O(17) 0.04128 -25.02265 -8.92870 -8.34666 22 O(17) 0.03978 -24.11357 -8.60432 -8.04342 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000963 -0.000506 -0.000457 2 Atom 0.001086 -0.000521 -0.000565 3 Atom 0.000909 -0.000426 -0.000483 4 Atom 0.000815 -0.000409 -0.000406 5 Atom 0.002548 -0.001194 -0.001354 6 Atom 0.003732 -0.001184 -0.002548 7 Atom 0.002020 -0.000728 -0.001292 8 Atom 0.002676 -0.001341 -0.001335 9 Atom -0.000575 0.015115 -0.014540 10 Atom 0.004275 -0.004745 0.000470 11 Atom 0.008403 0.000387 -0.008790 12 Atom 0.017827 -0.006688 -0.011139 13 Atom 0.011180 -0.004248 -0.006932 14 Atom 0.009219 -0.008407 -0.000812 15 Atom 0.001700 -0.000919 -0.000781 16 Atom 0.001238 -0.000781 -0.000456 17 Atom 0.002086 -0.001141 -0.000945 18 Atom 0.001031 -0.000509 -0.000522 19 Atom 0.002031 -0.001054 -0.000977 20 Atom 0.001324 -0.000598 -0.000726 21 Atom -0.660382 -0.214813 0.875195 22 Atom -1.246224 -0.317784 1.564008 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000240 0.000362 -0.000050 2 Atom -0.000122 0.000118 0.000011 3 Atom -0.000262 -0.000048 0.000012 4 Atom 0.000038 0.000092 0.000004 5 Atom 0.000251 -0.000014 -0.000070 6 Atom -0.002413 0.000506 -0.000513 7 Atom -0.001579 -0.000317 0.000270 8 Atom -0.001712 0.001353 -0.000497 9 Atom -0.014148 -0.005628 0.011251 10 Atom -0.002300 -0.006285 0.001457 11 Atom -0.009052 -0.003683 0.001731 12 Atom 0.000282 0.006226 0.000010 13 Atom 0.009364 0.002210 0.001605 14 Atom 0.001742 0.013245 -0.000090 15 Atom 0.000368 -0.000743 -0.000110 16 Atom -0.000032 -0.000843 0.000002 17 Atom 0.001008 -0.001420 -0.000423 18 Atom 0.000382 -0.000385 -0.000091 19 Atom 0.001192 0.000632 0.000204 20 Atom 0.000683 0.000419 0.000142 21 Atom -0.301599 -0.450350 1.055961 22 Atom -0.565231 -0.867745 1.903112 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.294 -0.105 -0.098 -0.2710 -0.6784 0.6829 1 H(1) Bbb -0.0005 -0.286 -0.102 -0.096 -0.0526 0.7188 0.6932 Bcc 0.0011 0.580 0.207 0.194 0.9611 -0.1520 0.2304 Baa -0.0006 -0.078 -0.028 -0.026 -0.0916 -0.3507 0.9320 2 C(13) Bbb -0.0005 -0.070 -0.025 -0.023 0.0445 0.9336 0.3556 Bcc 0.0011 0.148 0.053 0.049 0.9948 -0.0741 0.0699 Baa -0.0005 -0.259 -0.092 -0.086 -0.0184 -0.2750 0.9613 3 H(1) Bbb -0.0005 -0.253 -0.090 -0.085 0.1885 0.9432 0.2734 Bcc 0.0010 0.512 0.183 0.171 0.9819 -0.1862 -0.0344 Baa -0.0004 -0.221 -0.079 -0.074 -0.0542 -0.4246 0.9037 4 H(1) Bbb -0.0004 -0.219 -0.078 -0.073 -0.0597 0.9048 0.4216 Bcc 0.0008 0.439 0.157 0.147 0.9967 0.0311 0.0744 Baa -0.0014 -0.185 -0.066 -0.062 -0.0206 0.3721 0.9280 5 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 -0.0636 0.9258 -0.3726 Bcc 0.0026 0.344 0.123 0.115 0.9978 0.0667 -0.0046 Baa -0.0027 -0.369 -0.132 -0.123 0.0932 0.4377 0.8943 6 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 0.3795 0.8148 -0.4383 Bcc 0.0048 0.641 0.229 0.214 0.9205 -0.3802 0.0902 Baa -0.0015 -0.810 -0.289 -0.270 0.3088 0.7960 -0.5206 7 H(1) Bbb -0.0013 -0.673 -0.240 -0.224 0.2941 0.4407 0.8481 Bcc 0.0028 1.483 0.529 0.495 0.9045 -0.4150 -0.0980 Baa -0.0020 -1.052 -0.375 -0.351 0.3467 0.9380 -0.0040 8 H(1) Bbb -0.0017 -0.932 -0.332 -0.311 -0.2560 0.0988 0.9616 Bcc 0.0037 1.984 0.708 0.662 0.9024 -0.3324 0.2743 Baa -0.0184 -2.467 -0.880 -0.823 0.0707 -0.2906 0.9542 9 C(13) Bbb -0.0088 -1.186 -0.423 -0.396 0.8744 0.4784 0.0810 Bcc 0.0272 3.653 1.303 1.218 -0.4801 0.8286 0.2879 Baa -0.0053 -2.828 -1.009 -0.943 0.2526 0.9671 0.0309 10 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.5581 -0.1718 0.8118 Bcc 0.0095 5.047 1.801 1.683 0.7904 -0.1878 -0.5831 Baa -0.0095 -5.095 -1.818 -1.699 0.2120 0.0230 0.9770 11 H(1) Bbb -0.0054 -2.897 -1.034 -0.966 0.5178 0.8452 -0.1323 Bcc 0.0150 7.992 2.852 2.666 0.8288 -0.5340 -0.1673 Baa -0.0124 -1.667 -0.595 -0.556 -0.2017 0.0081 0.9794 12 C(13) Bbb -0.0067 -0.898 -0.320 -0.299 -0.0089 0.9999 -0.0102 Bcc 0.0191 2.565 0.915 0.855 0.9794 0.0108 0.2016 Baa -0.0088 -4.710 -1.681 -1.571 -0.3764 0.8756 -0.3027 13 H(1) Bbb -0.0071 -3.780 -1.349 -1.261 -0.2311 0.2276 0.9459 Bcc 0.0159 8.491 3.030 2.832 0.8972 0.4260 0.1167 Baa -0.0105 -5.610 -2.002 -1.871 -0.5220 0.4622 0.7169 14 H(1) Bbb -0.0079 -4.228 -1.509 -1.410 0.2247 0.8853 -0.4072 Bcc 0.0184 9.838 3.510 3.281 0.8228 0.0515 0.5659 Baa -0.0010 -0.133 -0.047 -0.044 0.1971 0.3819 0.9029 15 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 -0.2206 0.9147 -0.3387 Bcc 0.0020 0.263 0.094 0.088 0.9552 0.1325 -0.2646 Baa -0.0008 -0.431 -0.154 -0.144 0.3599 0.3630 0.8595 16 H(1) Bbb -0.0008 -0.415 -0.148 -0.138 -0.1274 0.9317 -0.3402 Bcc 0.0016 0.846 0.302 0.282 0.9243 -0.0130 -0.3815 Baa -0.0015 -0.807 -0.288 -0.269 0.2890 0.2646 0.9200 17 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.3322 0.9290 -0.1628 Bcc 0.0029 1.569 0.560 0.523 0.8978 0.2586 -0.3564 Baa -0.0006 -0.327 -0.117 -0.109 0.2040 0.1036 0.9735 18 H(1) Bbb -0.0006 -0.319 -0.114 -0.106 -0.2396 0.9694 -0.0529 Bcc 0.0012 0.646 0.231 0.216 0.9492 0.2224 -0.2226 Baa -0.0015 0.106 0.038 0.035 -0.3276 0.9444 0.0296 19 O(17) Bbb -0.0011 0.080 0.028 0.027 -0.1647 -0.0879 0.9824 Bcc 0.0026 -0.185 -0.066 -0.062 0.9304 0.3169 0.1843 Baa -0.0008 -0.438 -0.156 -0.146 -0.1599 0.8296 -0.5349 20 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 -0.3135 0.4712 0.8244 Bcc 0.0016 0.867 0.309 0.289 0.9360 0.2995 0.1847 Baa -0.8648 62.574 22.328 20.873 0.2744 0.8519 -0.4460 21 O(17) Bbb -0.7809 56.505 20.163 18.848 0.9340 -0.1259 0.3342 Bcc 1.6457 -119.080 -42.491 -39.721 -0.2286 0.5083 0.8303 Baa -1.5210 110.057 39.271 36.711 0.6781 0.6953 -0.2382 22 O(17) Bbb -1.4777 106.923 38.153 35.666 0.6957 -0.5028 0.5130 Bcc 2.9986 -216.980 -77.424 -72.377 -0.2370 0.5136 0.8247 --------------------------------------------------------------------------------- 1\1\GINC-NODE352\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M007\\0,2\H,-2.8555158 428,0.9425637483,-1.6067956176\C,-2.9798320266,0.5790077502,-0.5870301 784\H,-3.3198818233,1.4040708225,0.0395361748\H,-3.7613481113,-0.18392 24009,-0.5873639311\C,-1.6668981313,-0.0021462957,-0.0672554936\C,-0.5 652467885,1.0557389537,-0.1827294635\H,-0.9326019304,1.9682153536,0.29 05993662\H,-0.4423224347,1.2819605824,-1.2446604236\C,0.7966822123,0.7 278956099,0.426062683\H,0.707281542,0.5480948075,1.498875005\H,1.44020 90481,1.6005921176,0.3061655467\C,1.5020005352,-0.4468464533,-0.222996 3192\H,1.0300685923,-1.3988956562,0.001394601\H,1.5772098803,-0.328642 3364,-1.3031376568\C,-1.8392132777,-0.5033905212,1.3643316664\H,-2.046 3841992,0.3227649322,2.0456328461\H,-0.9442555578,-1.0200274876,1.7077 371882\H,-2.6757470934,-1.2026660882,1.4225524443\O,-1.2636383466,-1.0 841414035,-0.9125290752\H,-1.9473767355,-1.7552728657,-0.8996088864\O, 2.8459962995,-0.5816226813,0.300294209\O,3.6346071894,0.354434512,-0.1 421466854\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0462398\S2=0.754 624\S2-1=0.\S2A=0.750014\RMSD=7.701e-09\RMSF=1.496e-05\Dipole=-1.80629 88,-0.0661353,0.2009045\Quadrupole=-5.5066603,3.9362458,1.5704144,0.83 76903,-0.8139169,0.3707946\PG=C01 [X(C6H13O3)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 5 days 13 hours 8 minutes 11.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 01:13:07 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r007-avtz.chk" ---- M007 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.8555158428,0.9425637483,-1.6067956176 C,0,-2.9798320266,0.5790077502,-0.5870301784 H,0,-3.3198818233,1.4040708225,0.0395361748 H,0,-3.7613481113,-0.1839224009,-0.5873639311 C,0,-1.6668981313,-0.0021462957,-0.0672554936 C,0,-0.5652467885,1.0557389537,-0.1827294635 H,0,-0.9326019304,1.9682153536,0.2905993662 H,0,-0.4423224347,1.2819605824,-1.2446604236 C,0,0.7966822123,0.7278956099,0.426062683 H,0,0.707281542,0.5480948075,1.498875005 H,0,1.4402090481,1.6005921176,0.3061655467 C,0,1.5020005352,-0.4468464533,-0.2229963192 H,0,1.0300685923,-1.3988956562,0.001394601 H,0,1.5772098803,-0.3286423364,-1.3031376568 C,0,-1.8392132777,-0.5033905212,1.3643316664 H,0,-2.0463841992,0.3227649322,2.0456328461 H,0,-0.9442555578,-1.0200274876,1.7077371882 H,0,-2.6757470934,-1.2026660882,1.4225524443 O,0,-1.2636383466,-1.0841414035,-0.9125290752 H,0,-1.9473767355,-1.7552728657,-0.8996088864 O,0,2.8459962995,-0.5816226813,0.300294209 O,0,3.6346071894,0.354434512,-0.1421466854 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.527 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5317 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.431 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5274 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5162 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9582 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3015 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7153 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.324 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3293 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.7935 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1324 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4568 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2623 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3116 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.2079 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.251 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.962 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7231 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6135 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.2875 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.5824 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6306 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8581 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.359 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.7382 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.0879 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.2348 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7461 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3446 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.3587 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.8687 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8743 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 110.4298 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.2712 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.2987 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.7148 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.0091 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0235 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2902 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5715 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8348 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9992 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6958 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8679 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.7955 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.6485 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.6864 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.8718 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.9812 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.6463 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.5341 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.6129 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.0522 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 51.5326 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -62.8791 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.4604 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -71.1693 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 174.4189 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 50.7585 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 169.077 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 54.6652 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -68.9952 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.4736 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.6559 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.9838 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.6335 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.2369 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.091 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.1704 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.2999 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.3722 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -59.9557 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -177.5365 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.0683 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -60.2956 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.8968 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 63.6821 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 61.5063 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.0949 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -174.516 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 177.095 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 60.4938 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -58.9273 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -70.7882 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 52.9443 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 172.9072 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 53.9334 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 177.6659 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -62.3712 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 169.3809 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -66.8866 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 53.0763 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -72.6139 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.8591 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.8217 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855516 0.942564 -1.606796 2 6 0 -2.979832 0.579008 -0.587030 3 1 0 -3.319882 1.404071 0.039536 4 1 0 -3.761348 -0.183922 -0.587364 5 6 0 -1.666898 -0.002146 -0.067255 6 6 0 -0.565247 1.055739 -0.182729 7 1 0 -0.932602 1.968215 0.290599 8 1 0 -0.442322 1.281961 -1.244660 9 6 0 0.796682 0.727896 0.426063 10 1 0 0.707282 0.548095 1.498875 11 1 0 1.440209 1.600592 0.306166 12 6 0 1.502001 -0.446846 -0.222996 13 1 0 1.030069 -1.398896 0.001395 14 1 0 1.577210 -0.328642 -1.303138 15 6 0 -1.839213 -0.503391 1.364332 16 1 0 -2.046384 0.322765 2.045633 17 1 0 -0.944256 -1.020027 1.707737 18 1 0 -2.675747 -1.202666 1.422552 19 8 0 -1.263638 -1.084141 -0.912529 20 1 0 -1.947377 -1.755273 -0.899609 21 8 0 2.845996 -0.581623 0.300294 22 8 0 3.634607 0.354435 -0.142147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089747 0.000000 3 H 1.771732 1.090389 0.000000 4 H 1.768826 1.092168 1.763411 0.000000 5 C 2.162284 1.526991 2.172834 2.165705 0.000000 6 C 2.699279 2.494184 2.785454 3.451891 1.531696 7 H 2.889579 2.625125 2.465846 3.661191 2.132974 8 H 2.463703 2.713959 3.153477 3.687382 2.129507 9 C 4.185349 3.912874 4.189596 4.757529 2.616401 10 H 4.742818 4.236362 4.368113 4.985669 2.896940 11 H 4.748229 4.623656 4.771601 5.571273 3.516010 12 C 4.778421 4.612128 5.171592 5.282493 3.203737 13 H 4.813156 4.509728 5.174954 4.977999 3.037968 14 H 4.621388 4.701411 5.365312 5.388272 3.486867 15 C 3.457058 2.506075 2.754246 2.757857 1.526558 16 H 3.791976 2.804978 2.610640 3.182845 2.171146 17 H 4.300094 3.459255 3.781897 3.728615 2.169998 18 H 3.716353 2.702823 3.020384 2.501226 2.162996 19 O 2.669010 2.411915 3.365377 2.674823 1.431020 20 H 2.933113 2.571485 3.570324 2.420151 1.960850 21 O 6.202207 6.006220 6.482980 6.678555 4.564767 22 O 6.679281 6.633186 7.035600 7.428876 5.314011 6 7 8 9 10 6 C 0.000000 7 H 1.091606 0.000000 8 H 1.092696 1.751668 0.000000 9 C 1.527403 2.132409 2.152542 0.000000 10 H 2.169061 2.483121 3.063843 1.091443 0.000000 11 H 2.134886 2.401171 2.459779 1.090918 1.751425 12 C 2.555953 3.467505 2.795168 1.516170 2.141571 13 H 2.933286 3.908088 3.302662 2.181296 2.477380 14 H 2.786027 3.756955 2.583790 2.171550 3.062143 15 C 2.539148 2.843181 3.456244 3.056854 2.758325 16 H 2.774278 2.651068 3.784059 3.296993 2.816450 17 H 2.833076 3.307266 3.777266 2.780070 2.286964 18 H 3.483035 3.791354 4.274995 4.096074 3.809970 19 O 2.366315 3.297573 2.526521 3.052905 3.516190 20 H 3.213407 4.038654 3.407204 3.931080 4.255049 21 O 3.814557 4.558462 4.083242 2.435230 2.699437 22 O 4.258198 4.863225 4.324025 2.918245 3.361501 11 12 13 14 15 11 H 0.000000 12 C 2.115617 0.000000 13 H 3.042701 1.086033 0.000000 14 H 2.516063 1.089190 1.773869 0.000000 15 C 4.037458 3.699529 3.300349 4.337958 0.000000 16 H 4.100600 4.281357 4.075241 4.976849 1.090699 17 H 3.810213 3.168665 2.636874 3.987627 1.088940 18 H 5.103496 4.553314 3.973823 5.126495 1.091863 19 O 4.000475 2.920678 2.489060 2.965430 2.419226 20 H 4.918481 3.750732 3.131133 3.823718 2.589273 21 O 2.595830 1.448559 2.013671 2.060294 4.805152 22 O 2.563060 2.279605 3.142991 2.459142 5.741781 16 17 18 19 20 16 H 0.000000 17 H 1.769732 0.000000 18 H 1.763878 1.764299 0.000000 19 O 3.367907 2.640438 2.731429 0.000000 20 H 3.605897 2.888787 2.495662 0.958166 0.000000 21 O 5.272524 4.066830 5.668757 4.314228 5.078745 22 O 6.087778 5.126129 6.685314 5.162925 6.015244 21 22 21 O 0.000000 22 O 1.301485 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886391 1.053505 -1.451155 2 6 0 -2.984032 0.598759 -0.465650 3 1 0 -3.315518 1.360983 0.240099 4 1 0 -3.759566 -0.168544 -0.516861 5 6 0 -1.654934 -0.014027 -0.030113 6 6 0 -0.564299 1.060495 -0.074948 7 1 0 -0.927332 1.923259 0.486700 8 1 0 -0.468002 1.382235 -1.114753 9 6 0 0.813955 0.692472 0.470886 10 1 0 0.751076 0.416310 1.524939 11 1 0 1.447897 1.578553 0.415379 12 6 0 1.512709 -0.412475 -0.296972 13 1 0 1.053357 -1.385308 -0.148444 14 1 0 1.561693 -0.197137 -1.363538 15 6 0 -1.789871 -0.643303 1.354150 16 1 0 -1.987244 0.116377 2.111485 17 1 0 -0.883241 -1.180033 1.629350 18 1 0 -2.619514 -1.352993 1.368211 19 8 0 -1.263444 -1.011908 -0.978157 20 1 0 -1.941612 -1.688036 -1.010134 21 8 0 2.869576 -0.580720 0.181492 22 8 0 3.640521 0.398791 -0.192761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6746329 0.7171526 0.7055245 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.4234422200 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.4083390200 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r007-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046239827 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.16148535D+03 **** Warning!!: The largest beta MO coefficient is 0.15813094D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.85D+01 1.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.43D+00 5.27D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.66D-01 1.28D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.30D-02 1.25D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.69D-04 1.27D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-06 1.04D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-08 1.14D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.48D-10 7.79D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.46D-12 9.85D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.01D-14 9.07D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.21D-15 4.67D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.10D-15 4.94D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.54D-15 6.48D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 3.28D-15 6.16D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 4.77D-15 9.78D-09. 1 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 69 vectors. Isotropic polarizability for W= 0.000000 89.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36444 -19.31231 -19.26088 -10.35635 -10.33831 Alpha occ. eigenvalues -- -10.29301 -10.29273 -10.28543 -10.28401 -1.29856 Alpha occ. eigenvalues -- -1.13900 -0.97851 -0.91704 -0.86374 -0.80403 Alpha occ. eigenvalues -- -0.77898 -0.71787 -0.66790 -0.61172 -0.60208 Alpha occ. eigenvalues -- -0.59168 -0.58113 -0.56370 -0.53789 -0.52223 Alpha occ. eigenvalues -- -0.50514 -0.49907 -0.49389 -0.46221 -0.45377 Alpha occ. eigenvalues -- -0.44772 -0.44455 -0.42807 -0.40355 -0.37199 Alpha occ. eigenvalues -- -0.35928 -0.35376 Alpha virt. eigenvalues -- 0.02369 0.03386 0.03585 0.04169 0.05279 Alpha virt. eigenvalues -- 0.05453 0.05479 0.05710 0.06129 0.07700 Alpha virt. eigenvalues -- 0.07872 0.07953 0.08512 0.09832 0.10701 Alpha virt. eigenvalues -- 0.10825 0.11342 0.11789 0.12050 0.12653 Alpha virt. eigenvalues -- 0.12991 0.13310 0.13662 0.14110 0.14492 Alpha virt. eigenvalues -- 0.14789 0.15182 0.15243 0.15723 0.16048 Alpha virt. eigenvalues -- 0.16700 0.17413 0.18347 0.18491 0.18927 Alpha virt. eigenvalues -- 0.19634 0.20585 0.21151 0.21298 0.21994 Alpha virt. eigenvalues -- 0.22180 0.22668 0.22836 0.23552 0.23686 Alpha virt. eigenvalues -- 0.24300 0.24876 0.25465 0.26092 0.26288 Alpha virt. eigenvalues -- 0.26623 0.26804 0.27201 0.27844 0.28248 Alpha virt. eigenvalues -- 0.28797 0.29052 0.29340 0.30121 0.30904 Alpha virt. eigenvalues -- 0.31421 0.31663 0.31959 0.32418 0.33451 Alpha virt. eigenvalues -- 0.33921 0.34586 0.35301 0.35528 0.35886 Alpha virt. eigenvalues -- 0.36422 0.36681 0.37286 0.37572 0.38017 Alpha virt. eigenvalues -- 0.38417 0.38804 0.39088 0.39274 0.39712 Alpha virt. eigenvalues -- 0.40302 0.40416 0.40885 0.41419 0.41788 Alpha virt. eigenvalues -- 0.42087 0.42448 0.43407 0.43724 0.43889 Alpha virt. eigenvalues -- 0.44670 0.45304 0.45459 0.45655 0.46694 Alpha virt. eigenvalues -- 0.46893 0.47421 0.47693 0.47964 0.48280 Alpha virt. eigenvalues -- 0.49120 0.49604 0.50361 0.51120 0.51458 Alpha virt. eigenvalues -- 0.52043 0.52773 0.53079 0.53278 0.53686 Alpha virt. eigenvalues -- 0.54503 0.55137 0.55396 0.55753 0.56498 Alpha virt. eigenvalues -- 0.57050 0.57649 0.57745 0.58748 0.59072 Alpha virt. eigenvalues -- 0.59648 0.60429 0.61017 0.61576 0.61702 Alpha virt. eigenvalues -- 0.62372 0.63314 0.63594 0.64327 0.64825 Alpha virt. eigenvalues -- 0.65494 0.66144 0.66474 0.67388 0.68473 Alpha virt. eigenvalues -- 0.68597 0.69207 0.69717 0.70687 0.71530 Alpha virt. eigenvalues -- 0.71951 0.72822 0.73474 0.74224 0.74844 Alpha virt. eigenvalues -- 0.75699 0.76422 0.76815 0.77347 0.77784 Alpha virt. eigenvalues -- 0.78564 0.79715 0.79901 0.80486 0.81005 Alpha virt. eigenvalues -- 0.81414 0.82059 0.83034 0.83482 0.83787 Alpha virt. eigenvalues -- 0.84285 0.84758 0.85419 0.85872 0.86748 Alpha virt. eigenvalues -- 0.86981 0.87410 0.88065 0.88115 0.88613 Alpha virt. eigenvalues -- 0.89435 0.90073 0.90289 0.91002 0.92096 Alpha virt. eigenvalues -- 0.92916 0.93446 0.93672 0.93843 0.94707 Alpha virt. eigenvalues -- 0.94916 0.95376 0.96036 0.96508 0.97587 Alpha virt. eigenvalues -- 0.97793 0.98541 0.99380 1.00280 1.00787 Alpha virt. eigenvalues -- 1.01119 1.01369 1.02527 1.02995 1.03429 Alpha virt. eigenvalues -- 1.04535 1.05373 1.06126 1.06783 1.07630 Alpha virt. eigenvalues -- 1.08434 1.08771 1.09055 1.09782 1.10588 Alpha virt. eigenvalues -- 1.11324 1.11831 1.12249 1.12867 1.13352 Alpha virt. eigenvalues -- 1.13907 1.14796 1.15707 1.15968 1.17415 Alpha virt. eigenvalues -- 1.18018 1.18573 1.18862 1.19447 1.20776 Alpha virt. eigenvalues -- 1.20969 1.22229 1.22903 1.23358 1.24315 Alpha virt. eigenvalues -- 1.24767 1.25273 1.25769 1.27387 1.27594 Alpha virt. eigenvalues -- 1.28380 1.29096 1.30309 1.30676 1.31159 Alpha virt. eigenvalues -- 1.32139 1.32925 1.34220 1.34477 1.34795 Alpha virt. eigenvalues -- 1.36042 1.36886 1.37157 1.38426 1.39859 Alpha virt. eigenvalues -- 1.40140 1.41537 1.41869 1.42354 1.43325 Alpha virt. eigenvalues -- 1.43631 1.44636 1.45650 1.46651 1.46982 Alpha virt. eigenvalues -- 1.47572 1.48785 1.49258 1.49685 1.49818 Alpha virt. eigenvalues -- 1.50490 1.51182 1.52808 1.53770 1.54402 Alpha virt. eigenvalues -- 1.55211 1.55272 1.55761 1.57167 1.57913 Alpha virt. eigenvalues -- 1.58165 1.58689 1.59591 1.59945 1.60280 Alpha virt. eigenvalues -- 1.60873 1.61639 1.61970 1.62493 1.63037 Alpha virt. eigenvalues -- 1.63639 1.64580 1.65143 1.65835 1.66649 Alpha virt. eigenvalues -- 1.67617 1.67779 1.68772 1.69280 1.69498 Alpha virt. eigenvalues -- 1.69961 1.71470 1.72103 1.72599 1.73647 Alpha virt. eigenvalues -- 1.74067 1.75368 1.75988 1.76715 1.77042 Alpha virt. eigenvalues -- 1.78122 1.78625 1.78818 1.80328 1.80577 Alpha virt. eigenvalues -- 1.81660 1.82046 1.83209 1.83556 1.84207 Alpha virt. eigenvalues -- 1.85230 1.86336 1.87022 1.87757 1.88706 Alpha virt. eigenvalues -- 1.89016 1.91062 1.91621 1.91960 1.93201 Alpha virt. eigenvalues -- 1.93753 1.94892 1.96302 1.96622 1.97805 Alpha virt. eigenvalues -- 1.98252 1.99132 1.99587 2.00617 2.02254 Alpha virt. eigenvalues -- 2.02614 2.03255 2.03940 2.04667 2.05880 Alpha virt. eigenvalues -- 2.07058 2.07673 2.08463 2.09512 2.11133 Alpha virt. eigenvalues -- 2.11744 2.12178 2.13059 2.13227 2.15126 Alpha virt. eigenvalues -- 2.15921 2.16455 2.16843 2.17966 2.19145 Alpha virt. eigenvalues -- 2.20025 2.20472 2.21460 2.22779 2.23344 Alpha virt. eigenvalues -- 2.23997 2.25249 2.26635 2.27094 2.27445 Alpha virt. eigenvalues -- 2.28842 2.30265 2.32366 2.32829 2.33573 Alpha virt. eigenvalues -- 2.34414 2.37510 2.38385 2.40004 2.40303 Alpha virt. eigenvalues -- 2.41327 2.42279 2.42654 2.43790 2.45310 Alpha virt. eigenvalues -- 2.48964 2.48996 2.50272 2.51594 2.53580 Alpha virt. eigenvalues -- 2.56173 2.57045 2.57940 2.58504 2.60266 Alpha virt. eigenvalues -- 2.62476 2.64572 2.66248 2.67990 2.69875 Alpha virt. eigenvalues -- 2.73092 2.73683 2.77011 2.77589 2.80758 Alpha virt. eigenvalues -- 2.83012 2.83203 2.85488 2.86088 2.89840 Alpha virt. eigenvalues -- 2.93714 2.94739 2.95664 2.96864 2.98141 Alpha virt. eigenvalues -- 2.99596 3.01615 3.04460 3.05813 3.09249 Alpha virt. eigenvalues -- 3.11017 3.11999 3.15530 3.18730 3.19761 Alpha virt. eigenvalues -- 3.21527 3.24600 3.27789 3.28896 3.30120 Alpha virt. eigenvalues -- 3.31948 3.32256 3.33257 3.34050 3.34856 Alpha virt. eigenvalues -- 3.36077 3.38264 3.39390 3.39640 3.42466 Alpha virt. eigenvalues -- 3.43114 3.44754 3.45966 3.47071 3.48540 Alpha virt. eigenvalues -- 3.50191 3.51004 3.52388 3.53301 3.54061 Alpha virt. eigenvalues -- 3.55279 3.55583 3.56253 3.57433 3.59639 Alpha virt. eigenvalues -- 3.60013 3.60874 3.62833 3.63549 3.64692 Alpha virt. eigenvalues -- 3.65932 3.66390 3.67569 3.68606 3.69207 Alpha virt. eigenvalues -- 3.70244 3.72479 3.73513 3.73987 3.75032 Alpha virt. eigenvalues -- 3.76416 3.76641 3.77642 3.78542 3.79927 Alpha virt. eigenvalues -- 3.81316 3.81590 3.82909 3.84424 3.85516 Alpha virt. eigenvalues -- 3.86037 3.87287 3.87890 3.90277 3.90774 Alpha virt. eigenvalues -- 3.93195 3.93778 3.95401 3.96077 3.96974 Alpha virt. eigenvalues -- 3.98085 3.99411 4.00849 4.01529 4.03400 Alpha virt. eigenvalues -- 4.04419 4.05754 4.05978 4.07996 4.09102 Alpha virt. eigenvalues -- 4.09534 4.11080 4.11833 4.12705 4.13560 Alpha virt. eigenvalues -- 4.15320 4.15968 4.17362 4.19052 4.20192 Alpha virt. eigenvalues -- 4.21767 4.23024 4.23765 4.25358 4.26675 Alpha virt. eigenvalues -- 4.27269 4.29615 4.32310 4.33993 4.34111 Alpha virt. eigenvalues -- 4.36680 4.37944 4.39368 4.40161 4.42142 Alpha virt. eigenvalues -- 4.42711 4.44430 4.45020 4.47057 4.47776 Alpha virt. eigenvalues -- 4.49225 4.49935 4.50939 4.53190 4.54445 Alpha virt. eigenvalues -- 4.55469 4.57356 4.58324 4.59585 4.60708 Alpha virt. eigenvalues -- 4.62262 4.62528 4.65762 4.66795 4.68332 Alpha virt. eigenvalues -- 4.68847 4.70074 4.71882 4.72904 4.73471 Alpha virt. eigenvalues -- 4.74067 4.76348 4.77534 4.78543 4.79124 Alpha virt. eigenvalues -- 4.81436 4.83656 4.84989 4.86705 4.88726 Alpha virt. eigenvalues -- 4.89434 4.90216 4.92054 4.95587 4.96057 Alpha virt. eigenvalues -- 4.97700 4.98897 5.02519 5.03855 5.05826 Alpha virt. eigenvalues -- 5.06440 5.07834 5.09178 5.11012 5.11708 Alpha virt. eigenvalues -- 5.12070 5.13427 5.15095 5.17149 5.18648 Alpha virt. eigenvalues -- 5.19147 5.19824 5.21147 5.22540 5.24889 Alpha virt. eigenvalues -- 5.25784 5.26065 5.27740 5.28792 5.29720 Alpha virt. eigenvalues -- 5.31161 5.32814 5.34812 5.36152 5.37398 Alpha virt. eigenvalues -- 5.39684 5.41749 5.44662 5.44874 5.45647 Alpha virt. eigenvalues -- 5.47489 5.51363 5.51518 5.52035 5.56752 Alpha virt. eigenvalues -- 5.57725 5.60160 5.62679 5.63048 5.65930 Alpha virt. eigenvalues -- 5.66842 5.69941 5.71544 5.76760 5.81143 Alpha virt. eigenvalues -- 5.82494 5.83877 5.84449 5.87083 5.89339 Alpha virt. eigenvalues -- 5.92111 5.94325 5.95354 5.97712 5.99029 Alpha virt. eigenvalues -- 6.02852 6.02898 6.05531 6.05955 6.10044 Alpha virt. eigenvalues -- 6.12212 6.16821 6.20437 6.22297 6.23732 Alpha virt. eigenvalues -- 6.27032 6.34017 6.40735 6.46180 6.48774 Alpha virt. eigenvalues -- 6.50321 6.52996 6.55708 6.59174 6.62623 Alpha virt. eigenvalues -- 6.63346 6.65240 6.68605 6.68816 6.71899 Alpha virt. eigenvalues -- 6.74418 6.75283 6.76103 6.77191 6.79148 Alpha virt. eigenvalues -- 6.83102 6.89397 6.92152 6.96673 7.04914 Alpha virt. eigenvalues -- 7.10520 7.12628 7.18527 7.19009 7.25139 Alpha virt. eigenvalues -- 7.26683 7.28340 7.34685 7.38588 7.43646 Alpha virt. eigenvalues -- 7.55529 7.66540 7.78702 7.92864 7.97306 Alpha virt. eigenvalues -- 8.27318 8.38771 13.28277 14.75888 16.82234 Alpha virt. eigenvalues -- 17.43428 17.62960 17.82388 17.90946 18.65492 Alpha virt. eigenvalues -- 19.47351 Beta occ. eigenvalues -- -19.35546 -19.29560 -19.26088 -10.35634 -10.33865 Beta occ. eigenvalues -- -10.29298 -10.29246 -10.28543 -10.28402 -1.27015 Beta occ. eigenvalues -- -1.13900 -0.95058 -0.91311 -0.85790 -0.80394 Beta occ. eigenvalues -- -0.77240 -0.71285 -0.66566 -0.60276 -0.59628 Beta occ. eigenvalues -- -0.58092 -0.56094 -0.54845 -0.52659 -0.52023 Beta occ. eigenvalues -- -0.50072 -0.49574 -0.47937 -0.45924 -0.45186 Beta occ. eigenvalues -- -0.44674 -0.43031 -0.42065 -0.40280 -0.37121 Beta occ. eigenvalues -- -0.34029 Beta virt. eigenvalues -- -0.02293 0.02372 0.03396 0.03591 0.04194 Beta virt. eigenvalues -- 0.05309 0.05451 0.05488 0.05761 0.06180 Beta virt. eigenvalues -- 0.07727 0.07905 0.08021 0.08546 0.09854 Beta virt. eigenvalues -- 0.10728 0.10841 0.11348 0.11826 0.12070 Beta virt. eigenvalues -- 0.12666 0.13034 0.13316 0.13669 0.14136 Beta virt. eigenvalues -- 0.14509 0.14863 0.15186 0.15317 0.15819 Beta virt. eigenvalues -- 0.16140 0.16720 0.17563 0.18453 0.18614 Beta virt. eigenvalues -- 0.18984 0.19731 0.20742 0.21198 0.21311 Beta virt. eigenvalues -- 0.22019 0.22190 0.22749 0.22910 0.23602 Beta virt. eigenvalues -- 0.24182 0.24452 0.24906 0.25511 0.26137 Beta virt. eigenvalues -- 0.26314 0.26792 0.26883 0.27494 0.27962 Beta virt. eigenvalues -- 0.28561 0.28907 0.29091 0.29605 0.30143 Beta virt. eigenvalues -- 0.30978 0.31498 0.31735 0.31993 0.32445 Beta virt. eigenvalues -- 0.33513 0.33973 0.34598 0.35319 0.35578 Beta virt. eigenvalues -- 0.35901 0.36447 0.36689 0.37355 0.37572 Beta virt. eigenvalues -- 0.38053 0.38472 0.38826 0.39093 0.39323 Beta virt. eigenvalues -- 0.39736 0.40348 0.40443 0.40893 0.41430 Beta virt. eigenvalues -- 0.41812 0.42164 0.42487 0.43425 0.43734 Beta virt. eigenvalues -- 0.43899 0.44767 0.45316 0.45512 0.45681 Beta virt. eigenvalues -- 0.46726 0.46924 0.47434 0.47723 0.47982 Beta virt. eigenvalues -- 0.48312 0.49143 0.49622 0.50383 0.51149 Beta virt. eigenvalues -- 0.51470 0.52064 0.52810 0.53096 0.53315 Beta virt. eigenvalues -- 0.53683 0.54533 0.55172 0.55415 0.55756 Beta virt. eigenvalues -- 0.56518 0.57068 0.57659 0.57743 0.58805 Beta virt. eigenvalues -- 0.59095 0.59720 0.60454 0.61034 0.61580 Beta virt. eigenvalues -- 0.61733 0.62401 0.63367 0.63658 0.64447 Beta virt. eigenvalues -- 0.64856 0.65529 0.66193 0.66510 0.67519 Beta virt. eigenvalues -- 0.68514 0.68636 0.69279 0.69740 0.70784 Beta virt. eigenvalues -- 0.71605 0.71984 0.72840 0.73501 0.74270 Beta virt. eigenvalues -- 0.74880 0.75749 0.76478 0.76834 0.77423 Beta virt. eigenvalues -- 0.78141 0.78726 0.79767 0.79944 0.80736 Beta virt. eigenvalues -- 0.81107 0.81642 0.82230 0.83274 0.83569 Beta virt. eigenvalues -- 0.83847 0.84340 0.84831 0.85521 0.85893 Beta virt. eigenvalues -- 0.86840 0.87005 0.87485 0.88107 0.88200 Beta virt. eigenvalues -- 0.88638 0.89515 0.90105 0.90378 0.91081 Beta virt. eigenvalues -- 0.92132 0.92984 0.93554 0.93710 0.93946 Beta virt. eigenvalues -- 0.94724 0.94959 0.95465 0.96170 0.96610 Beta virt. eigenvalues -- 0.97643 0.97886 0.98623 0.99481 1.00469 Beta virt. eigenvalues -- 1.00815 1.01179 1.01425 1.02562 1.03037 Beta virt. eigenvalues -- 1.03551 1.04628 1.05419 1.06153 1.06865 Beta virt. eigenvalues -- 1.07732 1.08530 1.08821 1.09173 1.09806 Beta virt. eigenvalues -- 1.10614 1.11437 1.11865 1.12283 1.12914 Beta virt. eigenvalues -- 1.13404 1.14030 1.14862 1.15747 1.15995 Beta virt. eigenvalues -- 1.17499 1.18046 1.18579 1.19011 1.19520 Beta virt. eigenvalues -- 1.20804 1.20982 1.22248 1.22934 1.23399 Beta virt. eigenvalues -- 1.24377 1.24868 1.25321 1.25863 1.27459 Beta virt. eigenvalues -- 1.27625 1.28435 1.29256 1.30348 1.30791 Beta virt. eigenvalues -- 1.31197 1.32259 1.32957 1.34309 1.34496 Beta virt. eigenvalues -- 1.34825 1.36064 1.36947 1.37282 1.38457 Beta virt. eigenvalues -- 1.39960 1.40155 1.41695 1.41937 1.42480 Beta virt. eigenvalues -- 1.43404 1.43677 1.44646 1.45696 1.46723 Beta virt. eigenvalues -- 1.47050 1.47587 1.48829 1.49290 1.49707 Beta virt. eigenvalues -- 1.49880 1.50512 1.51289 1.52891 1.53839 Beta virt. eigenvalues -- 1.54437 1.55262 1.55340 1.55811 1.57199 Beta virt. eigenvalues -- 1.57968 1.58203 1.58718 1.59629 1.59966 Beta virt. eigenvalues -- 1.60339 1.60950 1.61712 1.62032 1.62652 Beta virt. eigenvalues -- 1.63069 1.63703 1.64644 1.65175 1.65885 Beta virt. eigenvalues -- 1.66708 1.67670 1.67858 1.68805 1.69342 Beta virt. eigenvalues -- 1.69548 1.70013 1.71491 1.72189 1.72695 Beta virt. eigenvalues -- 1.73713 1.74103 1.75440 1.76010 1.76771 Beta virt. eigenvalues -- 1.77076 1.78185 1.78703 1.78915 1.80378 Beta virt. eigenvalues -- 1.80614 1.81732 1.82122 1.83286 1.83681 Beta virt. eigenvalues -- 1.84322 1.85362 1.86439 1.87092 1.87831 Beta virt. eigenvalues -- 1.88742 1.89037 1.91099 1.91842 1.92161 Beta virt. eigenvalues -- 1.93280 1.93870 1.94973 1.96434 1.96710 Beta virt. eigenvalues -- 1.97930 1.98362 1.99210 1.99835 2.00789 Beta virt. eigenvalues -- 2.02544 2.02733 2.03576 2.04118 2.04887 Beta virt. eigenvalues -- 2.06062 2.07290 2.07895 2.08670 2.09766 Beta virt. eigenvalues -- 2.11250 2.12088 2.12432 2.13486 2.13962 Beta virt. eigenvalues -- 2.15219 2.16219 2.16887 2.17233 2.18437 Beta virt. eigenvalues -- 2.19792 2.20255 2.20628 2.21589 2.23098 Beta virt. eigenvalues -- 2.23762 2.24219 2.25544 2.26987 2.27255 Beta virt. eigenvalues -- 2.27880 2.29170 2.30364 2.32459 2.33009 Beta virt. eigenvalues -- 2.33654 2.34780 2.37912 2.38672 2.40106 Beta virt. eigenvalues -- 2.40560 2.41720 2.42567 2.42814 2.44094 Beta virt. eigenvalues -- 2.45559 2.49057 2.49274 2.50350 2.51722 Beta virt. eigenvalues -- 2.53714 2.56406 2.57350 2.58272 2.58752 Beta virt. eigenvalues -- 2.60385 2.62554 2.64737 2.66417 2.68376 Beta virt. eigenvalues -- 2.70252 2.73195 2.73869 2.77486 2.77975 Beta virt. eigenvalues -- 2.80924 2.83193 2.83385 2.85718 2.86369 Beta virt. eigenvalues -- 2.90001 2.94205 2.95106 2.95848 2.97123 Beta virt. eigenvalues -- 2.98449 2.99851 3.01952 3.04567 3.05882 Beta virt. eigenvalues -- 3.09389 3.11160 3.12390 3.15636 3.18970 Beta virt. eigenvalues -- 3.20744 3.21745 3.24966 3.27953 3.29042 Beta virt. eigenvalues -- 3.30239 3.32038 3.32327 3.33485 3.34205 Beta virt. eigenvalues -- 3.34936 3.36181 3.38399 3.39563 3.40064 Beta virt. eigenvalues -- 3.42499 3.43323 3.44877 3.45996 3.47124 Beta virt. eigenvalues -- 3.48652 3.50213 3.51118 3.52448 3.53332 Beta virt. eigenvalues -- 3.54103 3.55332 3.55612 3.56314 3.57473 Beta virt. eigenvalues -- 3.59662 3.60084 3.60894 3.62876 3.63600 Beta virt. eigenvalues -- 3.64717 3.65971 3.66411 3.67613 3.68649 Beta virt. eigenvalues -- 3.69225 3.70321 3.72514 3.73538 3.74003 Beta virt. eigenvalues -- 3.75076 3.76461 3.76682 3.77662 3.78635 Beta virt. eigenvalues -- 3.79941 3.81357 3.81643 3.83000 3.84457 Beta virt. eigenvalues -- 3.85550 3.86093 3.87351 3.87927 3.90343 Beta virt. eigenvalues -- 3.90814 3.93219 3.93808 3.95415 3.96116 Beta virt. eigenvalues -- 3.97035 3.98219 3.99435 4.00963 4.01582 Beta virt. eigenvalues -- 4.03471 4.04460 4.05792 4.06033 4.08071 Beta virt. eigenvalues -- 4.09238 4.09591 4.11137 4.11887 4.12847 Beta virt. eigenvalues -- 4.13703 4.15347 4.16032 4.17447 4.19124 Beta virt. eigenvalues -- 4.20273 4.21844 4.23075 4.23909 4.25424 Beta virt. eigenvalues -- 4.26813 4.27667 4.29739 4.32508 4.34142 Beta virt. eigenvalues -- 4.35372 4.38065 4.38322 4.39481 4.40574 Beta virt. eigenvalues -- 4.42238 4.42854 4.44470 4.45499 4.47262 Beta virt. eigenvalues -- 4.47849 4.49337 4.49987 4.51549 4.53317 Beta virt. eigenvalues -- 4.54560 4.55598 4.57492 4.58393 4.59860 Beta virt. eigenvalues -- 4.61242 4.62380 4.62594 4.65868 4.66836 Beta virt. eigenvalues -- 4.68484 4.68919 4.70440 4.72114 4.72944 Beta virt. eigenvalues -- 4.73546 4.74736 4.76384 4.77641 4.78701 Beta virt. eigenvalues -- 4.79383 4.81766 4.83832 4.85033 4.86868 Beta virt. eigenvalues -- 4.88818 4.89501 4.90228 4.92251 4.95637 Beta virt. eigenvalues -- 4.96233 4.97770 4.99026 5.02572 5.03972 Beta virt. eigenvalues -- 5.05863 5.06529 5.07859 5.09236 5.11033 Beta virt. eigenvalues -- 5.11735 5.12142 5.13483 5.15135 5.17190 Beta virt. eigenvalues -- 5.18721 5.19195 5.19854 5.21166 5.22629 Beta virt. eigenvalues -- 5.24930 5.25808 5.26131 5.27804 5.28809 Beta virt. eigenvalues -- 5.29766 5.31210 5.32841 5.34879 5.36191 Beta virt. eigenvalues -- 5.37437 5.39719 5.41774 5.44714 5.44900 Beta virt. eigenvalues -- 5.45697 5.47506 5.51385 5.51565 5.52060 Beta virt. eigenvalues -- 5.56780 5.57795 5.60386 5.62708 5.63070 Beta virt. eigenvalues -- 5.65968 5.66874 5.69984 5.72210 5.77059 Beta virt. eigenvalues -- 5.81390 5.82524 5.83895 5.84750 5.87135 Beta virt. eigenvalues -- 5.91003 5.92444 5.94630 5.95844 5.98163 Beta virt. eigenvalues -- 5.99161 6.02981 6.03072 6.05952 6.06331 Beta virt. eigenvalues -- 6.10208 6.12649 6.17482 6.21242 6.25046 Beta virt. eigenvalues -- 6.26765 6.30492 6.34619 6.40990 6.48132 Beta virt. eigenvalues -- 6.50116 6.51112 6.54132 6.55851 6.60997 Beta virt. eigenvalues -- 6.62728 6.65239 6.65339 6.68863 6.70637 Beta virt. eigenvalues -- 6.71979 6.74987 6.75750 6.77769 6.82007 Beta virt. eigenvalues -- 6.83100 6.83437 6.90882 6.96108 6.99486 Beta virt. eigenvalues -- 7.04972 7.10995 7.16377 7.19024 7.20430 Beta virt. eigenvalues -- 7.25986 7.28561 7.29506 7.35998 7.38649 Beta virt. eigenvalues -- 7.46755 7.55536 7.66579 7.79668 7.94082 Beta virt. eigenvalues -- 7.97376 8.28351 8.38775 13.31203 14.77310 Beta virt. eigenvalues -- 16.82235 17.43452 17.62968 17.82390 17.90942 Beta virt. eigenvalues -- 18.65489 19.47355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409042 0.493967 0.007635 -0.010382 -0.032506 -0.044336 2 C 0.493967 7.037099 0.476957 0.427459 -0.420819 -0.111823 3 H 0.007635 0.476957 0.363623 0.010443 -0.026164 -0.042209 4 H -0.010382 0.427459 0.010443 0.370098 -0.055857 0.012927 5 C -0.032506 -0.420819 -0.026164 -0.055857 5.877541 -0.567546 6 C -0.044336 -0.111823 -0.042209 0.012927 -0.567546 6.786599 7 H -0.019442 -0.008641 0.004910 0.002545 -0.079218 0.402193 8 H -0.027492 -0.158683 -0.025007 -0.001778 -0.181464 0.584810 9 C 0.006326 0.020000 0.010477 -0.001270 0.224264 -0.324180 10 H -0.000488 -0.005799 0.000522 -0.000773 -0.038728 -0.024041 11 H 0.001264 0.010298 0.001154 0.000524 0.013650 -0.148078 12 C -0.000439 -0.001001 0.002239 -0.000204 -0.047695 0.116157 13 H -0.000837 -0.005035 0.000415 -0.000197 0.020199 -0.040631 14 H -0.000305 0.001965 0.000041 -0.000001 -0.013133 0.016172 15 C -0.005056 -0.103821 -0.025479 -0.026709 -0.380713 0.034621 16 H -0.002478 -0.046755 -0.012597 -0.001657 0.000147 0.027257 17 H 0.002892 0.021988 0.000965 -0.002194 -0.045960 -0.070822 18 H -0.003519 -0.041473 -0.003610 -0.007597 -0.100786 0.022508 19 O 0.008646 0.039906 0.000274 -0.001371 -0.522346 0.095788 20 H 0.008474 -0.014026 -0.004712 -0.003852 0.024165 -0.012404 21 O -0.000026 -0.000254 0.000059 0.000012 0.005390 -0.012375 22 O -0.000049 0.000026 0.000088 -0.000018 0.004588 -0.014581 7 8 9 10 11 12 1 H -0.019442 -0.027492 0.006326 -0.000488 0.001264 -0.000439 2 C -0.008641 -0.158683 0.020000 -0.005799 0.010298 -0.001001 3 H 0.004910 -0.025007 0.010477 0.000522 0.001154 0.002239 4 H 0.002545 -0.001778 -0.001270 -0.000773 0.000524 -0.000204 5 C -0.079218 -0.181464 0.224264 -0.038728 0.013650 -0.047695 6 C 0.402193 0.584810 -0.324180 -0.024041 -0.148078 0.116157 7 H 0.581506 -0.033332 -0.110443 0.007044 -0.044402 0.016306 8 H -0.033332 0.680129 -0.205944 0.009959 -0.037212 -0.015060 9 C -0.110443 -0.205944 6.109136 0.363975 0.474594 -0.124583 10 H 0.007044 0.009959 0.363975 0.621337 -0.053631 0.033135 11 H -0.044402 -0.037212 0.474594 -0.053631 0.653429 -0.084009 12 C 0.016306 -0.015060 -0.124583 0.033135 -0.084009 5.747209 13 H 0.006006 -0.000137 0.031699 -0.005104 -0.006014 0.262195 14 H 0.003389 -0.008111 0.017324 0.006613 -0.025180 0.361526 15 C -0.020188 0.071214 -0.088173 0.023592 0.003971 0.000738 16 H 0.000070 0.011927 -0.008300 -0.002977 -0.001684 -0.003073 17 H -0.006529 -0.001586 -0.007232 -0.008191 0.003301 0.010570 18 H 0.000276 0.005000 0.006378 0.003760 -0.000281 -0.003357 19 O 0.013535 0.017810 -0.061757 0.006600 -0.003900 0.007313 20 H 0.000214 0.001098 0.000857 -0.000160 0.000273 -0.004854 21 O -0.000635 0.001713 0.024524 -0.000274 -0.008638 -0.087913 22 O 0.001306 0.000876 0.060735 -0.021905 -0.032982 -0.080708 13 14 15 16 17 18 1 H -0.000837 -0.000305 -0.005056 -0.002478 0.002892 -0.003519 2 C -0.005035 0.001965 -0.103821 -0.046755 0.021988 -0.041473 3 H 0.000415 0.000041 -0.025479 -0.012597 0.000965 -0.003610 4 H -0.000197 -0.000001 -0.026709 -0.001657 -0.002194 -0.007597 5 C 0.020199 -0.013133 -0.380713 0.000147 -0.045960 -0.100786 6 C -0.040631 0.016172 0.034621 0.027257 -0.070822 0.022508 7 H 0.006006 0.003389 -0.020188 0.000070 -0.006529 0.000276 8 H -0.000137 -0.008111 0.071214 0.011927 -0.001586 0.005000 9 C 0.031699 0.017324 -0.088173 -0.008300 -0.007232 0.006378 10 H -0.005104 0.006613 0.023592 -0.002977 -0.008191 0.003760 11 H -0.006014 -0.025180 0.003971 -0.001684 0.003301 -0.000281 12 C 0.262195 0.361526 0.000738 -0.003073 0.010570 -0.003357 13 H 0.448881 -0.044941 -0.003188 -0.002082 -0.002755 -0.001114 14 H -0.044941 0.414625 -0.001689 0.000094 0.001682 -0.000027 15 C -0.003188 -0.001689 6.532275 0.377497 0.373990 0.496011 16 H -0.002082 0.000094 0.377497 0.361441 -0.031552 0.016777 17 H -0.002755 0.001682 0.373990 -0.031552 0.467176 -0.026508 18 H -0.001114 -0.000027 0.496011 0.016777 -0.026508 0.414600 19 O -0.000347 0.000659 0.105412 -0.000184 0.007245 0.002144 20 H 0.006232 -0.001007 0.002040 -0.001537 0.015175 0.001102 21 O 0.068202 -0.061603 0.000872 -0.000382 -0.006027 0.000168 22 O -0.006898 0.029603 -0.003277 0.000019 0.000577 -0.000129 19 20 21 22 1 H 0.008646 0.008474 -0.000026 -0.000049 2 C 0.039906 -0.014026 -0.000254 0.000026 3 H 0.000274 -0.004712 0.000059 0.000088 4 H -0.001371 -0.003852 0.000012 -0.000018 5 C -0.522346 0.024165 0.005390 0.004588 6 C 0.095788 -0.012404 -0.012375 -0.014581 7 H 0.013535 0.000214 -0.000635 0.001306 8 H 0.017810 0.001098 0.001713 0.000876 9 C -0.061757 0.000857 0.024524 0.060735 10 H 0.006600 -0.000160 -0.000274 -0.021905 11 H -0.003900 0.000273 -0.008638 -0.032982 12 C 0.007313 -0.004854 -0.087913 -0.080708 13 H -0.000347 0.006232 0.068202 -0.006898 14 H 0.000659 -0.001007 -0.061603 0.029603 15 C 0.105412 0.002040 0.000872 -0.003277 16 H -0.000184 -0.001537 -0.000382 0.000019 17 H 0.007245 0.015175 -0.006027 0.000577 18 H 0.002144 0.001102 0.000168 -0.000129 19 O 8.889518 0.135447 0.006118 -0.000937 20 H 0.135447 0.798390 -0.000747 0.000144 21 O 0.006118 -0.000747 8.592121 -0.270672 22 O -0.000937 0.000144 -0.270672 8.691357 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000911 -0.001470 -0.001218 0.000861 -0.000223 -0.000753 2 C -0.001470 -0.004778 -0.001414 0.000291 0.004360 0.004937 3 H -0.001218 -0.001414 0.001653 -0.001057 0.003621 0.000155 4 H 0.000861 0.000291 -0.001057 0.000957 -0.002704 0.001184 5 C -0.000223 0.004360 0.003621 -0.002704 0.013997 0.009299 6 C -0.000753 0.004937 0.000155 0.001184 0.009299 -0.023081 7 H -0.000579 0.000534 0.000792 -0.000295 0.000601 0.008380 8 H 0.002034 0.003015 -0.000582 0.000555 -0.009417 -0.022098 9 C 0.000337 -0.007359 -0.003238 0.000546 -0.003755 0.034509 10 H -0.000009 -0.001869 -0.000262 -0.000041 -0.018963 -0.012198 11 H -0.000005 -0.000583 -0.000127 0.000010 0.001934 0.006216 12 C -0.000084 -0.000430 0.000204 -0.000121 -0.000322 0.010239 13 H -0.000009 0.000515 0.000155 -0.000046 -0.003982 -0.005450 14 H -0.000064 -0.000396 -0.000007 -0.000015 0.003482 -0.002234 15 C -0.000149 0.003333 0.001183 -0.000422 -0.000293 -0.006185 16 H -0.000018 0.000966 0.000472 -0.000070 0.001811 -0.003128 17 H -0.000030 0.000351 0.000083 -0.000039 0.002683 -0.001095 18 H -0.000186 -0.000668 0.000016 -0.000159 0.000848 0.000337 19 O 0.000256 0.001148 0.000075 0.000009 -0.000076 0.000104 20 H 0.000252 -0.000230 -0.000319 0.000507 -0.002953 -0.000559 21 O -0.000003 -0.000148 -0.000003 0.000006 -0.001654 0.000869 22 O 0.000017 0.000127 -0.000031 0.000007 0.000539 0.004024 7 8 9 10 11 12 1 H -0.000579 0.002034 0.000337 -0.000009 -0.000005 -0.000084 2 C 0.000534 0.003015 -0.007359 -0.001869 -0.000583 -0.000430 3 H 0.000792 -0.000582 -0.003238 -0.000262 -0.000127 0.000204 4 H -0.000295 0.000555 0.000546 -0.000041 0.000010 -0.000121 5 C 0.000601 -0.009417 -0.003755 -0.018963 0.001934 -0.000322 6 C 0.008380 -0.022098 0.034509 -0.012198 0.006216 0.010239 7 H 0.003678 -0.001800 -0.008756 -0.001636 -0.001247 0.000197 8 H -0.001800 0.003663 0.016737 0.008235 0.002190 0.003436 9 C -0.008756 0.016737 0.032440 -0.041672 -0.002256 -0.010904 10 H -0.001636 0.008235 -0.041672 0.083526 -0.013367 -0.002404 11 H -0.001247 0.002190 -0.002256 -0.013367 -0.000436 0.002295 12 C 0.000197 0.003436 -0.010904 -0.002404 0.002295 -0.020615 13 H -0.000118 -0.000243 0.000428 0.005598 0.001392 0.006156 14 H 0.000676 -0.001971 0.006446 -0.005727 -0.000330 -0.000335 15 C 0.000503 -0.002034 0.004055 0.002056 0.000136 0.000260 16 H 0.000296 -0.000782 0.002635 0.000326 0.000171 -0.000279 17 H 0.000526 -0.000510 0.002474 -0.003346 -0.000039 -0.000329 18 H 0.000322 -0.000072 -0.001799 -0.000866 -0.000066 0.000074 19 O -0.000135 -0.000860 0.001166 -0.000563 0.000428 0.000857 20 H -0.000264 0.001034 0.001066 0.000643 -0.000014 -0.000245 21 O -0.000270 0.000161 -0.016187 0.025921 -0.007046 -0.016457 22 O 0.000218 -0.000187 -0.004395 -0.015505 0.012069 0.016000 13 14 15 16 17 18 1 H -0.000009 -0.000064 -0.000149 -0.000018 -0.000030 -0.000186 2 C 0.000515 -0.000396 0.003333 0.000966 0.000351 -0.000668 3 H 0.000155 -0.000007 0.001183 0.000472 0.000083 0.000016 4 H -0.000046 -0.000015 -0.000422 -0.000070 -0.000039 -0.000159 5 C -0.003982 0.003482 -0.000293 0.001811 0.002683 0.000848 6 C -0.005450 -0.002234 -0.006185 -0.003128 -0.001095 0.000337 7 H -0.000118 0.000676 0.000503 0.000296 0.000526 0.000322 8 H -0.000243 -0.001971 -0.002034 -0.000782 -0.000510 -0.000072 9 C 0.000428 0.006446 0.004055 0.002635 0.002474 -0.001799 10 H 0.005598 -0.005727 0.002056 0.000326 -0.003346 -0.000866 11 H 0.001392 -0.000330 0.000136 0.000171 -0.000039 -0.000066 12 C 0.006156 -0.000335 0.000260 -0.000279 -0.000329 0.000074 13 H 0.001765 0.000286 0.000155 -0.000238 -0.001039 -0.000034 14 H 0.000286 0.001878 -0.000437 0.000043 0.000032 0.000040 15 C 0.000155 -0.000437 -0.000677 -0.001306 -0.000196 0.001002 16 H -0.000238 0.000043 -0.001306 -0.000351 -0.000886 0.000426 17 H -0.001039 0.000032 -0.000196 -0.000886 0.000292 0.000937 18 H -0.000034 0.000040 0.001002 0.000426 0.000937 -0.000097 19 O -0.000821 0.000186 -0.000957 -0.000153 0.000617 0.000404 20 H 0.000588 -0.000469 -0.000030 -0.000040 -0.000570 -0.000490 21 O -0.001286 0.002753 0.000611 0.000037 -0.000102 0.000007 22 O 0.000995 -0.007234 -0.000039 0.000085 0.000086 -0.000001 19 20 21 22 1 H 0.000256 0.000252 -0.000003 0.000017 2 C 0.001148 -0.000230 -0.000148 0.000127 3 H 0.000075 -0.000319 -0.000003 -0.000031 4 H 0.000009 0.000507 0.000006 0.000007 5 C -0.000076 -0.002953 -0.001654 0.000539 6 C 0.000104 -0.000559 0.000869 0.004024 7 H -0.000135 -0.000264 -0.000270 0.000218 8 H -0.000860 0.001034 0.000161 -0.000187 9 C 0.001166 0.001066 -0.016187 -0.004395 10 H -0.000563 0.000643 0.025921 -0.015505 11 H 0.000428 -0.000014 -0.007046 0.012069 12 C 0.000857 -0.000245 -0.016457 0.016000 13 H -0.000821 0.000588 -0.001286 0.000995 14 H 0.000186 -0.000469 0.002753 -0.007234 15 C -0.000957 -0.000030 0.000611 -0.000039 16 H -0.000153 -0.000040 0.000037 0.000085 17 H 0.000617 -0.000570 -0.000102 0.000086 18 H 0.000404 -0.000490 0.000007 -0.000001 19 O -0.001992 0.000546 -0.000162 0.000090 20 H 0.000546 0.001670 -0.000014 -0.000006 21 O -0.000162 -0.000014 0.467738 -0.160131 22 O 0.000090 -0.000006 -0.160131 0.852965 Mulliken charges and spin densities: 1 2 1 H 0.209107 -0.000131 2 C -1.611536 0.000232 3 H 0.259977 0.000150 4 H 0.289850 -0.000037 5 C 2.342991 -0.001165 6 C -0.686006 0.003472 7 H 0.283529 0.001625 8 H 0.311270 0.000505 9 C -0.418407 0.002518 10 H 0.085535 0.007876 11 H 0.283552 0.001325 12 C -0.104491 -0.012805 13 H 0.275451 0.004766 14 H 0.302303 -0.003394 15 C -1.363941 0.000571 16 H 0.320027 0.000017 17 H 0.303794 -0.000101 18 H 0.219677 -0.000025 19 O -0.745572 0.000166 20 H 0.049686 0.000104 21 O -0.249633 0.294638 22 O -0.357162 0.699695 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.852602 0.000214 5 C 2.342991 -0.001165 6 C -0.091207 0.005601 9 C -0.049321 0.011719 12 C 0.473264 -0.011434 15 C -0.520443 0.000461 19 O -0.695886 0.000270 21 O -0.249633 0.294638 22 O -0.357162 0.699695 APT charges: 1 1 H -0.003978 2 C -0.009904 3 H -0.002266 4 H -0.026723 5 C 0.494356 6 C 0.077703 7 H -0.026886 8 H -0.024328 9 C 0.030636 10 H -0.017916 11 H -0.006503 12 C 0.384851 13 H 0.015227 14 H -0.012854 15 C -0.021599 16 H -0.000221 17 H -0.004794 18 H -0.020215 19 O -0.630765 20 H 0.231159 21 O -0.303700 22 O -0.121281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.042873 5 C 0.494356 6 C 0.026490 9 C 0.006217 12 C 0.387224 15 C -0.046828 19 O -0.399605 21 O -0.303700 22 O -0.121281 Electronic spatial extent (au): = 1691.0308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5765 Y= -0.2574 Z= 0.5974 Tot= 4.6225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0610 YY= -53.3899 ZZ= -56.3247 XY= 1.1162 XZ= -0.7769 YZ= 0.7404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4691 YY= 5.2020 ZZ= 2.2672 XY= 1.1162 XZ= -0.7769 YZ= 0.7404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.1105 YYY= -9.9324 ZZZ= -2.9394 XYY= -1.4066 XXY= -11.6258 XXZ= -4.6424 XZZ= 7.4628 YZZ= -0.2502 YYZ= -2.7423 XYZ= -0.9589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.6270 YYYY= -254.7278 ZZZZ= -247.8085 XXXY= 16.4612 XXXZ= 6.0909 YYYX= 18.7852 YYYZ= 12.8650 ZZZX= 1.9789 ZZZY= 3.7060 XXYY= -298.2432 XXZZ= -307.0016 YYZZ= -82.6168 XXYZ= 15.5822 YYXZ= 6.7053 ZZXY= -0.5811 N-N= 4.904083390200D+02 E-N=-2.060992312770D+03 KE= 4.593188264026D+02 Exact polarizability: 105.817 3.386 82.482 -0.470 -1.271 79.524 Approx polarizability: 97.373 5.202 94.268 -1.256 -0.902 88.956 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00151 -0.00054 -0.00050 2 C(13) -0.00007 -0.08127 -0.02900 -0.02711 3 H(1) 0.00001 0.02389 0.00853 0.00797 4 H(1) -0.00001 -0.02345 -0.00837 -0.00782 5 C(13) 0.00034 0.37723 0.13461 0.12583 6 C(13) -0.00063 -0.71286 -0.25437 -0.23778 7 H(1) 0.00036 1.59342 0.56857 0.53151 8 H(1) 0.00000 -0.00319 -0.00114 -0.00106 9 C(13) 0.00604 6.78472 2.42096 2.26314 10 H(1) -0.00022 -1.00567 -0.35885 -0.33545 11 H(1) -0.00026 -1.15561 -0.41235 -0.38547 12 C(13) -0.01079 -12.12987 -4.32824 -4.04609 13 H(1) 0.00030 1.32180 0.47165 0.44091 14 H(1) 0.00349 15.58583 5.56141 5.19887 15 C(13) -0.00002 -0.01750 -0.00625 -0.00584 16 H(1) 0.00000 -0.00250 -0.00089 -0.00083 17 H(1) 0.00000 -0.00537 -0.00191 -0.00179 18 H(1) 0.00000 0.00048 0.00017 0.00016 19 O(17) 0.00023 -0.13994 -0.04993 -0.04668 20 H(1) 0.00001 0.06130 0.02187 0.02045 21 O(17) 0.04128 -25.02264 -8.92870 -8.34665 22 O(17) 0.03978 -24.11357 -8.60432 -8.04342 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000963 -0.000506 -0.000457 2 Atom 0.001086 -0.000521 -0.000565 3 Atom 0.000909 -0.000426 -0.000483 4 Atom 0.000815 -0.000409 -0.000406 5 Atom 0.002548 -0.001194 -0.001354 6 Atom 0.003732 -0.001184 -0.002548 7 Atom 0.002020 -0.000728 -0.001292 8 Atom 0.002676 -0.001341 -0.001335 9 Atom -0.000575 0.015115 -0.014540 10 Atom 0.004275 -0.004745 0.000470 11 Atom 0.008403 0.000387 -0.008790 12 Atom 0.017827 -0.006688 -0.011139 13 Atom 0.011180 -0.004248 -0.006932 14 Atom 0.009219 -0.008407 -0.000812 15 Atom 0.001700 -0.000919 -0.000781 16 Atom 0.001238 -0.000781 -0.000456 17 Atom 0.002086 -0.001141 -0.000945 18 Atom 0.001031 -0.000509 -0.000522 19 Atom 0.002031 -0.001054 -0.000977 20 Atom 0.001324 -0.000598 -0.000726 21 Atom -0.660382 -0.214813 0.875195 22 Atom -1.246224 -0.317784 1.564007 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000240 0.000362 -0.000050 2 Atom -0.000122 0.000118 0.000011 3 Atom -0.000262 -0.000048 0.000012 4 Atom 0.000038 0.000092 0.000004 5 Atom 0.000251 -0.000014 -0.000070 6 Atom -0.002413 0.000506 -0.000513 7 Atom -0.001579 -0.000317 0.000270 8 Atom -0.001712 0.001353 -0.000497 9 Atom -0.014148 -0.005628 0.011251 10 Atom -0.002300 -0.006285 0.001457 11 Atom -0.009052 -0.003683 0.001731 12 Atom 0.000282 0.006226 0.000010 13 Atom 0.009364 0.002210 0.001605 14 Atom 0.001742 0.013245 -0.000090 15 Atom 0.000368 -0.000743 -0.000110 16 Atom -0.000032 -0.000843 0.000002 17 Atom 0.001008 -0.001420 -0.000423 18 Atom 0.000382 -0.000385 -0.000091 19 Atom 0.001192 0.000632 0.000204 20 Atom 0.000683 0.000419 0.000142 21 Atom -0.301599 -0.450350 1.055961 22 Atom -0.565232 -0.867746 1.903112 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.294 -0.105 -0.098 -0.2710 -0.6784 0.6829 1 H(1) Bbb -0.0005 -0.286 -0.102 -0.096 -0.0526 0.7188 0.6932 Bcc 0.0011 0.580 0.207 0.194 0.9611 -0.1520 0.2304 Baa -0.0006 -0.078 -0.028 -0.026 -0.0916 -0.3507 0.9320 2 C(13) Bbb -0.0005 -0.070 -0.025 -0.023 0.0445 0.9336 0.3556 Bcc 0.0011 0.148 0.053 0.049 0.9948 -0.0741 0.0699 Baa -0.0005 -0.259 -0.092 -0.086 -0.0184 -0.2750 0.9613 3 H(1) Bbb -0.0005 -0.253 -0.090 -0.085 0.1885 0.9432 0.2734 Bcc 0.0010 0.512 0.183 0.171 0.9819 -0.1862 -0.0344 Baa -0.0004 -0.221 -0.079 -0.074 -0.0542 -0.4247 0.9037 4 H(1) Bbb -0.0004 -0.219 -0.078 -0.073 -0.0597 0.9048 0.4216 Bcc 0.0008 0.439 0.157 0.147 0.9967 0.0311 0.0744 Baa -0.0014 -0.185 -0.066 -0.062 -0.0206 0.3721 0.9280 5 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 -0.0636 0.9258 -0.3726 Bcc 0.0026 0.344 0.123 0.115 0.9978 0.0667 -0.0046 Baa -0.0027 -0.369 -0.132 -0.123 0.0932 0.4377 0.8943 6 C(13) Bbb -0.0020 -0.273 -0.097 -0.091 0.3795 0.8148 -0.4383 Bcc 0.0048 0.641 0.229 0.214 0.9205 -0.3802 0.0902 Baa -0.0015 -0.810 -0.289 -0.270 0.3088 0.7960 -0.5206 7 H(1) Bbb -0.0013 -0.673 -0.240 -0.224 0.2941 0.4407 0.8481 Bcc 0.0028 1.483 0.529 0.495 0.9045 -0.4150 -0.0980 Baa -0.0020 -1.052 -0.375 -0.351 0.3467 0.9380 -0.0040 8 H(1) Bbb -0.0017 -0.932 -0.332 -0.311 -0.2560 0.0988 0.9616 Bcc 0.0037 1.984 0.708 0.662 0.9024 -0.3324 0.2743 Baa -0.0184 -2.467 -0.880 -0.823 0.0707 -0.2906 0.9542 9 C(13) Bbb -0.0088 -1.186 -0.423 -0.396 0.8744 0.4784 0.0810 Bcc 0.0272 3.653 1.303 1.218 -0.4801 0.8286 0.2879 Baa -0.0053 -2.828 -1.009 -0.943 0.2526 0.9671 0.0309 10 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.5581 -0.1718 0.8118 Bcc 0.0095 5.047 1.801 1.683 0.7904 -0.1878 -0.5831 Baa -0.0095 -5.095 -1.818 -1.699 0.2120 0.0230 0.9770 11 H(1) Bbb -0.0054 -2.897 -1.034 -0.966 0.5178 0.8452 -0.1323 Bcc 0.0150 7.992 2.852 2.666 0.8288 -0.5340 -0.1673 Baa -0.0124 -1.667 -0.595 -0.556 -0.2017 0.0081 0.9794 12 C(13) Bbb -0.0067 -0.898 -0.320 -0.299 -0.0089 0.9999 -0.0102 Bcc 0.0191 2.565 0.915 0.855 0.9794 0.0108 0.2016 Baa -0.0088 -4.710 -1.681 -1.571 -0.3764 0.8756 -0.3027 13 H(1) Bbb -0.0071 -3.780 -1.349 -1.261 -0.2311 0.2276 0.9459 Bcc 0.0159 8.491 3.030 2.832 0.8972 0.4260 0.1167 Baa -0.0105 -5.610 -2.002 -1.871 -0.5220 0.4622 0.7169 14 H(1) Bbb -0.0079 -4.228 -1.509 -1.410 0.2247 0.8853 -0.4072 Bcc 0.0184 9.838 3.510 3.281 0.8228 0.0515 0.5659 Baa -0.0010 -0.133 -0.047 -0.044 0.1971 0.3819 0.9029 15 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 -0.2206 0.9147 -0.3387 Bcc 0.0020 0.263 0.094 0.088 0.9552 0.1325 -0.2646 Baa -0.0008 -0.431 -0.154 -0.144 0.3599 0.3630 0.8595 16 H(1) Bbb -0.0008 -0.415 -0.148 -0.138 -0.1274 0.9317 -0.3402 Bcc 0.0016 0.846 0.302 0.282 0.9243 -0.0130 -0.3815 Baa -0.0015 -0.807 -0.288 -0.269 0.2890 0.2646 0.9200 17 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.3322 0.9290 -0.1628 Bcc 0.0029 1.569 0.560 0.523 0.8978 0.2586 -0.3564 Baa -0.0006 -0.327 -0.117 -0.109 0.2040 0.1036 0.9735 18 H(1) Bbb -0.0006 -0.319 -0.114 -0.106 -0.2396 0.9694 -0.0529 Bcc 0.0012 0.646 0.231 0.216 0.9492 0.2224 -0.2226 Baa -0.0015 0.106 0.038 0.035 -0.3276 0.9444 0.0296 19 O(17) Bbb -0.0011 0.080 0.028 0.027 -0.1647 -0.0879 0.9824 Bcc 0.0026 -0.185 -0.066 -0.062 0.9304 0.3169 0.1843 Baa -0.0008 -0.438 -0.156 -0.146 -0.1599 0.8296 -0.5349 20 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 -0.3135 0.4712 0.8244 Bcc 0.0016 0.867 0.309 0.289 0.9360 0.2995 0.1847 Baa -0.8648 62.574 22.328 20.873 0.2744 0.8519 -0.4460 21 O(17) Bbb -0.7809 56.505 20.163 18.848 0.9340 -0.1259 0.3342 Bcc 1.6457 -119.080 -42.491 -39.721 -0.2286 0.5083 0.8303 Baa -1.5210 110.057 39.271 36.711 0.6781 0.6953 -0.2382 22 O(17) Bbb -1.4777 106.923 38.153 35.666 0.6957 -0.5028 0.5130 Bcc 2.9986 -216.980 -77.424 -72.377 -0.2370 0.5136 0.8247 --------------------------------------------------------------------------------- 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 --- -7.9234 -0.0002 0.0004 0.0011 1.1697 8.5360 Low frequencies --- 51.3508 63.2500 114.6351 Diagonal vibrational polarizability: 19.1257671 18.9145204 37.6082466 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 -- 51.3240 63.2292 114.6062 Red. masses -- 3.7599 4.9642 4.0436 Frc consts -- 0.0058 0.0117 0.0313 IR Inten -- 0.3508 2.0986 4.1354 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.01 0.19 -0.01 0.05 0.04 -0.01 -0.14 -0.08 2 6 -0.07 -0.05 0.18 0.01 -0.03 0.00 -0.03 -0.10 -0.07 3 1 -0.02 -0.10 0.26 -0.04 -0.10 0.05 -0.12 -0.09 -0.12 4 1 -0.04 -0.09 0.23 0.04 -0.06 -0.07 0.01 -0.15 -0.08 5 6 0.01 -0.01 -0.02 0.03 0.01 -0.03 -0.02 -0.01 0.03 6 6 -0.03 0.04 -0.14 -0.01 0.05 0.04 -0.08 0.05 0.09 7 1 -0.05 0.07 -0.19 -0.06 0.03 0.04 -0.12 -0.02 0.16 8 1 -0.09 -0.04 -0.17 0.02 0.07 0.05 -0.12 0.14 0.11 9 6 0.00 0.13 -0.15 -0.02 0.08 0.09 -0.04 0.09 0.03 10 1 0.03 0.25 -0.12 -0.03 0.26 0.14 -0.01 -0.06 -0.01 11 1 -0.02 0.14 -0.27 0.01 0.05 -0.06 -0.10 0.15 0.14 12 6 -0.01 0.05 -0.03 -0.08 -0.07 0.26 0.02 0.22 -0.12 13 1 -0.10 0.09 -0.01 -0.04 -0.05 0.52 -0.07 0.23 -0.39 14 1 0.10 -0.02 -0.04 -0.18 -0.31 0.21 0.19 0.46 -0.07 15 6 0.22 -0.05 -0.02 0.05 -0.09 -0.07 -0.08 -0.01 0.03 16 1 0.31 -0.08 0.03 -0.01 -0.15 -0.03 -0.21 -0.01 0.00 17 1 0.27 -0.04 -0.16 0.08 -0.05 -0.09 -0.05 0.08 0.10 18 1 0.24 -0.07 0.07 0.10 -0.15 -0.13 -0.02 -0.08 -0.03 19 8 -0.07 0.04 -0.11 0.09 0.09 -0.10 0.08 -0.01 0.06 20 1 -0.04 0.00 -0.02 0.13 0.05 -0.14 0.08 0.00 -0.03 21 8 -0.07 -0.03 0.11 -0.03 0.07 0.17 -0.07 0.02 0.04 22 8 0.03 -0.10 0.15 -0.04 -0.11 -0.32 0.20 -0.23 -0.07 4 5 6 A A A Frequencies -- 137.2572 226.3804 255.7360 Red. masses -- 4.7254 1.3337 1.3788 Frc consts -- 0.0525 0.0403 0.0531 IR Inten -- 0.8880 0.5875 2.9613 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.19 -0.10 0.06 0.17 0.07 -0.04 -0.43 -0.23 2 6 0.04 -0.13 -0.07 0.02 -0.03 -0.02 0.05 0.02 -0.02 3 1 -0.07 -0.12 -0.14 -0.11 -0.19 0.10 0.32 0.39 -0.29 4 1 0.13 -0.22 -0.06 0.09 -0.08 -0.24 -0.11 0.14 0.46 5 6 0.08 0.03 0.02 0.02 0.00 -0.02 0.02 -0.02 -0.02 6 6 -0.01 0.12 0.08 0.02 0.00 -0.03 0.02 -0.01 -0.01 7 1 -0.03 0.04 0.19 -0.03 0.03 -0.10 -0.03 0.00 -0.07 8 1 -0.07 0.23 0.11 0.10 -0.06 -0.04 0.09 -0.05 -0.01 9 6 0.02 0.09 -0.03 -0.04 -0.02 0.09 -0.02 0.02 0.09 10 1 0.12 0.18 0.00 -0.14 -0.11 0.06 -0.08 -0.03 0.08 11 1 0.08 0.04 -0.18 -0.03 -0.02 0.22 -0.02 0.03 0.16 12 6 -0.16 -0.03 -0.02 -0.03 0.05 0.01 -0.03 0.06 0.03 13 1 -0.21 0.02 0.11 -0.04 0.04 -0.08 -0.06 0.07 -0.03 14 1 -0.27 -0.13 -0.04 -0.04 0.15 0.03 -0.06 0.14 0.05 15 6 0.08 0.04 0.03 0.07 0.05 0.01 0.06 -0.02 -0.01 16 1 -0.12 0.02 -0.01 0.54 0.12 0.05 0.05 -0.02 -0.01 17 1 0.15 0.21 0.12 -0.07 -0.30 -0.20 0.09 0.02 -0.03 18 1 0.21 -0.11 -0.02 -0.20 0.36 0.20 0.09 -0.05 0.00 19 8 0.24 0.06 0.05 0.01 -0.02 -0.01 -0.04 -0.05 -0.02 20 1 0.25 0.06 -0.07 0.03 -0.05 0.05 -0.14 0.06 -0.10 21 8 -0.12 -0.15 -0.17 -0.04 -0.01 -0.03 -0.03 -0.01 -0.03 22 8 -0.18 0.00 0.11 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 7 8 9 A A A Frequencies -- 266.5990 272.6082 292.8329 Red. masses -- 2.3096 1.1125 2.4143 Frc consts -- 0.0967 0.0487 0.1220 IR Inten -- 3.3130 85.2018 7.0430 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.40 0.14 -0.07 -0.05 -0.01 -0.22 0.00 0.06 2 6 0.10 0.10 -0.01 -0.03 0.00 0.01 -0.12 -0.11 0.02 3 1 0.02 -0.11 0.17 0.00 0.04 -0.01 -0.25 -0.24 0.10 4 1 0.08 0.14 -0.37 -0.02 -0.01 0.07 0.01 -0.24 -0.03 5 6 0.02 -0.06 0.01 -0.01 0.02 -0.01 -0.03 0.02 -0.03 6 6 0.02 -0.03 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.05 7 1 -0.08 0.01 -0.14 0.01 0.04 -0.07 -0.01 0.07 -0.16 8 1 0.03 -0.14 -0.05 0.05 -0.03 -0.03 0.12 -0.10 -0.07 9 6 0.04 0.17 0.03 -0.02 -0.02 0.04 -0.01 0.01 0.12 10 1 0.09 0.28 0.06 -0.07 -0.06 0.03 -0.11 0.01 0.11 11 1 -0.01 0.20 -0.11 -0.01 -0.03 0.10 -0.03 0.02 0.18 12 6 -0.04 0.10 0.07 0.00 0.01 0.01 0.02 0.02 0.11 13 1 -0.11 0.14 0.15 0.01 0.00 -0.02 0.04 0.01 0.15 14 1 -0.14 0.04 0.05 -0.02 0.04 0.02 -0.12 0.01 0.10 15 6 -0.04 -0.09 -0.02 0.01 0.01 -0.02 0.00 0.10 0.00 16 1 -0.22 -0.14 -0.01 -0.11 -0.01 -0.04 -0.25 0.13 -0.10 17 1 -0.01 0.00 0.06 0.05 0.10 0.03 0.10 0.34 0.15 18 1 0.03 -0.19 -0.14 0.08 -0.07 -0.06 0.18 -0.10 -0.01 19 8 -0.07 -0.11 0.03 -0.01 0.04 -0.03 -0.05 0.03 -0.05 20 1 -0.06 -0.13 0.18 0.46 -0.47 0.68 -0.22 0.22 -0.32 21 8 -0.01 -0.04 -0.09 0.01 -0.01 -0.02 0.11 -0.07 -0.12 22 8 0.01 -0.01 0.02 0.01 -0.01 0.00 0.09 0.00 0.02 10 11 12 A A A Frequencies -- 302.5299 359.1869 408.2629 Red. masses -- 1.6250 2.1935 2.4673 Frc consts -- 0.0876 0.1667 0.2423 IR Inten -- 2.3524 5.6699 4.9897 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.24 0.12 -0.18 0.00 0.12 -0.12 0.01 0.12 2 6 0.05 0.03 0.03 0.00 0.01 0.14 0.05 -0.05 0.11 3 1 -0.01 -0.12 0.16 0.17 0.03 0.20 0.18 -0.09 0.21 4 1 0.07 0.03 -0.17 -0.05 0.04 0.33 0.03 -0.03 0.21 5 6 0.04 0.00 -0.01 0.03 0.00 0.01 0.07 -0.10 -0.07 6 6 0.04 -0.02 -0.05 0.03 -0.01 -0.14 0.04 -0.05 0.08 7 1 0.04 0.03 -0.12 0.05 0.16 -0.39 -0.05 -0.20 0.25 8 1 0.10 -0.09 -0.06 0.09 -0.30 -0.22 0.01 0.17 0.15 9 6 -0.04 -0.09 0.03 -0.03 0.01 0.00 0.08 0.04 0.01 10 1 -0.12 -0.22 -0.01 -0.15 -0.02 -0.02 0.18 0.06 0.02 11 1 0.00 -0.10 0.20 -0.01 0.00 0.08 0.04 0.06 -0.08 12 6 -0.02 0.01 -0.06 -0.01 0.02 0.00 0.00 0.03 -0.01 13 1 -0.02 -0.01 -0.23 -0.01 0.02 -0.02 -0.06 0.06 -0.04 14 1 0.08 0.16 -0.02 -0.01 0.04 0.01 0.04 0.06 -0.01 15 6 0.07 0.04 0.01 -0.15 -0.04 -0.02 -0.09 0.13 0.01 16 1 -0.33 0.01 -0.07 -0.14 -0.06 0.00 -0.11 0.39 -0.25 17 1 0.22 0.38 0.19 -0.28 -0.21 0.06 -0.18 0.13 0.31 18 1 0.33 -0.27 -0.08 -0.27 0.10 -0.18 -0.19 0.25 0.12 19 8 0.02 -0.03 0.01 0.16 0.02 0.04 -0.01 -0.05 -0.17 20 1 -0.09 0.08 -0.11 0.12 0.07 -0.18 0.06 -0.14 -0.01 21 8 -0.07 0.04 0.07 -0.01 -0.01 -0.02 -0.04 0.00 0.03 22 8 -0.07 0.00 -0.03 -0.01 -0.01 0.00 -0.05 0.00 -0.01 13 14 15 A A A Frequencies -- 442.0365 464.4118 538.9185 Red. masses -- 2.6445 2.7489 3.1033 Frc consts -- 0.3045 0.3493 0.5310 IR Inten -- 7.7929 6.3261 2.5529 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.27 -0.10 0.37 -0.07 -0.06 -0.15 0.13 -0.02 2 6 0.01 -0.13 -0.04 0.08 0.01 -0.05 -0.16 0.09 -0.04 3 1 -0.27 -0.12 -0.19 0.05 0.11 -0.18 -0.04 0.10 0.01 4 1 0.21 -0.33 -0.05 -0.01 0.12 -0.19 -0.25 0.18 -0.03 5 6 0.05 0.06 0.08 -0.04 -0.09 0.11 -0.12 -0.03 -0.03 6 6 0.15 0.01 -0.02 -0.06 -0.13 -0.03 -0.03 -0.11 0.03 7 1 0.19 0.16 -0.22 -0.04 0.03 -0.26 -0.01 -0.05 -0.06 8 1 0.20 -0.22 -0.09 -0.07 -0.42 -0.12 0.01 -0.18 0.01 9 6 0.14 0.04 0.02 -0.06 -0.01 -0.02 0.08 0.05 0.03 10 1 0.16 0.01 0.02 -0.01 0.06 0.00 0.22 0.16 0.07 11 1 0.17 0.02 0.01 -0.12 0.03 -0.09 -0.07 0.15 -0.13 12 6 0.05 0.04 -0.04 -0.02 0.01 0.00 0.14 0.07 0.02 13 1 -0.07 0.07 -0.17 0.01 -0.01 0.02 -0.04 0.12 -0.29 14 1 0.16 0.16 -0.01 -0.05 -0.01 0.00 0.35 0.32 0.08 15 6 -0.06 -0.06 0.03 0.00 -0.02 0.20 0.03 0.01 -0.01 16 1 -0.09 -0.15 0.11 0.02 0.13 0.06 0.14 0.04 -0.01 17 1 -0.13 -0.16 0.05 0.03 0.07 0.29 0.14 0.11 -0.17 18 1 -0.12 0.00 -0.15 0.01 -0.02 0.37 0.10 -0.07 0.21 19 8 -0.13 0.09 -0.01 0.02 0.16 -0.13 0.10 0.00 0.03 20 1 -0.14 0.09 0.14 0.20 -0.02 -0.17 0.18 -0.07 -0.16 21 8 -0.03 -0.02 0.06 -0.01 0.01 -0.02 0.07 -0.13 0.05 22 8 -0.11 0.01 -0.03 0.03 0.00 0.01 -0.16 0.01 -0.05 16 17 18 A A A Frequencies -- 598.1966 734.8360 803.6881 Red. masses -- 2.9195 2.4539 1.5946 Frc consts -- 0.6155 0.7807 0.6069 IR Inten -- 3.4004 1.1611 3.6688 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.04 0.03 -0.10 0.10 -0.03 -0.02 0.03 0.00 2 6 0.13 -0.03 0.03 -0.14 0.06 -0.05 -0.02 0.01 -0.01 3 1 0.11 -0.02 0.00 -0.08 0.08 -0.04 0.03 0.01 0.01 4 1 0.10 -0.01 -0.03 -0.22 0.14 -0.08 -0.05 0.04 -0.01 5 6 0.06 -0.01 0.02 -0.02 -0.03 -0.01 0.01 0.01 0.00 6 6 -0.12 0.14 -0.08 0.09 0.14 -0.05 -0.01 0.13 0.01 7 1 -0.14 -0.02 0.16 0.08 0.08 0.05 -0.02 0.23 -0.14 8 1 -0.29 0.35 -0.02 0.04 0.23 -0.03 0.12 -0.02 -0.02 9 6 -0.13 0.04 -0.06 0.10 0.04 -0.01 -0.04 -0.03 0.05 10 1 -0.45 -0.10 -0.11 -0.18 -0.31 -0.11 0.15 0.38 0.17 11 1 -0.10 0.04 0.28 0.24 -0.04 0.44 0.13 -0.17 -0.43 12 6 0.11 0.02 0.04 0.01 0.00 -0.02 -0.07 -0.08 0.00 13 1 0.01 0.04 -0.13 -0.05 0.07 0.23 0.05 -0.20 -0.45 14 1 0.32 0.10 0.07 -0.05 -0.24 -0.07 0.05 0.39 0.10 15 6 -0.01 -0.02 0.05 -0.02 -0.09 0.18 -0.01 -0.03 0.06 16 1 -0.09 -0.02 0.03 -0.02 -0.05 0.15 -0.01 -0.03 0.06 17 1 -0.08 -0.08 0.17 -0.01 -0.07 0.22 -0.02 -0.04 0.08 18 1 -0.05 0.03 -0.07 -0.01 -0.10 0.24 -0.03 -0.01 0.04 19 8 -0.04 0.00 -0.02 0.03 -0.09 -0.09 0.01 -0.07 -0.06 20 1 -0.07 0.02 0.07 0.05 -0.11 -0.10 -0.03 -0.02 0.01 21 8 0.14 -0.14 0.03 -0.02 0.02 0.00 0.04 0.00 0.01 22 8 -0.09 0.02 -0.04 0.00 0.00 0.00 0.03 0.02 0.00 19 20 21 A A A Frequencies -- 853.1458 924.8384 937.0922 Red. masses -- 1.8129 2.1697 1.5219 Frc consts -- 0.7774 1.0934 0.7874 IR Inten -- 0.8518 21.0288 2.4205 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.02 0.05 -0.17 -0.08 -0.09 -0.34 0.13 -0.02 2 6 0.04 -0.05 0.03 -0.05 0.11 0.01 0.11 -0.02 -0.05 3 1 0.15 0.00 0.03 -0.44 0.08 -0.14 0.28 -0.21 0.23 4 1 -0.07 0.07 -0.03 0.25 -0.20 0.05 0.17 -0.11 0.24 5 6 -0.06 -0.04 0.03 0.10 0.11 0.06 -0.05 0.07 -0.06 6 6 -0.08 0.11 0.11 -0.05 -0.06 0.10 -0.01 0.00 0.02 7 1 -0.15 0.39 -0.37 -0.09 0.08 -0.14 0.01 0.04 -0.04 8 1 0.06 -0.40 -0.05 0.04 -0.29 0.03 0.07 -0.03 0.01 9 6 0.04 0.06 0.04 -0.08 0.02 -0.01 -0.02 -0.01 0.00 10 1 0.15 -0.23 -0.03 0.09 -0.09 -0.03 0.06 -0.01 0.01 11 1 0.10 0.03 0.22 -0.26 0.14 -0.01 -0.09 0.04 -0.02 12 6 0.00 -0.05 -0.10 0.01 0.02 -0.05 0.05 0.01 0.00 13 1 -0.03 0.00 0.12 -0.02 0.06 0.14 0.05 0.02 0.08 14 1 0.04 -0.29 -0.15 0.03 -0.22 -0.09 0.01 -0.08 -0.02 15 6 -0.02 0.02 -0.09 0.05 0.04 0.04 -0.08 0.03 0.09 16 1 0.08 0.13 -0.19 -0.10 -0.13 0.17 0.09 -0.25 0.41 17 1 0.06 0.13 -0.14 -0.08 -0.15 0.11 0.12 0.11 -0.39 18 1 0.02 -0.02 0.13 -0.02 0.11 -0.32 0.13 -0.22 0.16 19 8 -0.01 -0.02 -0.01 0.05 -0.11 -0.10 0.00 -0.01 -0.03 20 1 -0.01 -0.02 -0.02 -0.10 0.02 0.06 0.00 -0.02 0.01 21 8 0.03 -0.01 0.03 0.03 -0.02 0.02 -0.02 0.00 -0.01 22 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 954.2991 977.2819 1014.1162 Red. masses -- 4.3381 1.9910 1.3931 Frc consts -- 2.3277 1.1204 0.8441 IR Inten -- 28.8356 15.4243 1.7823 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.10 0.05 0.38 -0.21 0.04 -0.26 -0.03 -0.09 2 6 -0.01 -0.02 0.06 0.03 -0.01 0.10 0.02 0.08 -0.01 3 1 -0.08 0.11 -0.12 -0.23 0.11 -0.16 -0.24 -0.04 -0.02 4 1 -0.09 0.08 -0.15 0.11 -0.07 -0.11 0.30 -0.22 0.13 5 6 -0.03 0.02 0.07 -0.11 0.05 0.12 0.02 -0.01 0.00 6 6 -0.04 0.10 0.01 0.05 -0.01 -0.02 0.05 0.02 0.05 7 1 0.10 0.21 -0.05 0.27 -0.01 0.13 0.15 0.10 -0.02 8 1 -0.03 -0.02 -0.03 -0.16 0.06 -0.02 -0.06 -0.11 0.00 9 6 -0.02 -0.07 0.01 0.03 -0.02 -0.06 -0.05 -0.01 -0.06 10 1 0.05 0.22 0.09 -0.16 -0.03 -0.07 -0.15 0.03 -0.06 11 1 -0.06 -0.04 -0.17 0.10 -0.07 0.05 -0.01 -0.03 0.00 12 6 0.37 -0.02 0.12 -0.08 0.04 0.05 0.01 0.02 0.04 13 1 0.57 -0.13 0.09 -0.14 0.05 -0.06 0.03 0.00 -0.02 14 1 0.10 0.00 0.10 -0.05 0.16 0.08 0.03 0.06 0.05 15 6 0.01 0.02 -0.04 -0.07 0.07 -0.05 -0.04 -0.10 -0.04 16 1 -0.02 0.03 -0.05 0.09 -0.08 0.14 0.15 0.29 -0.37 17 1 -0.02 0.00 -0.01 0.11 0.17 -0.44 0.09 0.19 0.08 18 1 -0.03 0.06 -0.09 0.09 -0.11 0.03 -0.02 -0.11 0.52 19 8 0.01 -0.06 -0.05 0.03 -0.08 -0.07 0.00 -0.01 0.02 20 1 -0.02 -0.03 -0.03 0.13 -0.17 -0.19 -0.06 0.05 0.07 21 8 -0.22 0.08 -0.14 0.03 -0.01 0.01 -0.01 0.00 -0.01 22 8 -0.05 -0.07 0.03 0.01 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1031.0631 1082.2566 1107.3071 Red. masses -- 1.8712 1.6560 2.3382 Frc consts -- 1.1721 1.1428 1.6891 IR Inten -- 10.0260 8.4437 3.9304 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.11 0.08 0.26 -0.17 0.02 0.03 -0.11 -0.03 2 6 -0.03 -0.08 -0.02 0.01 0.01 0.08 0.05 0.04 0.04 3 1 0.32 -0.02 0.08 -0.19 0.10 -0.13 -0.16 0.02 -0.05 4 1 -0.32 0.22 -0.08 0.10 -0.07 -0.10 0.24 -0.14 0.03 5 6 -0.01 0.02 0.00 -0.04 0.00 -0.06 -0.04 0.02 -0.06 6 6 0.09 0.04 0.08 0.08 0.01 -0.06 -0.15 0.07 -0.09 7 1 0.44 0.23 0.00 -0.03 -0.11 0.06 -0.16 0.04 -0.07 8 1 0.29 -0.09 0.06 0.46 0.33 0.07 0.01 0.12 -0.06 9 6 -0.10 -0.09 -0.10 -0.10 0.03 0.09 0.11 -0.18 0.02 10 1 0.10 -0.06 -0.08 0.14 0.16 0.14 0.60 -0.26 0.03 11 1 -0.30 0.05 -0.20 -0.33 0.18 -0.14 0.08 -0.17 -0.22 12 6 -0.03 0.13 0.04 0.03 -0.01 -0.11 -0.02 0.15 0.04 13 1 -0.08 0.18 0.20 0.07 0.00 0.12 -0.07 0.21 0.26 14 1 -0.02 -0.06 0.01 -0.03 -0.25 -0.17 -0.15 0.00 0.02 15 6 0.02 -0.01 0.00 -0.04 -0.03 0.01 0.02 -0.04 0.02 16 1 -0.03 0.03 -0.05 0.05 0.03 -0.03 -0.03 0.04 -0.07 17 1 -0.03 -0.04 0.10 0.04 0.07 -0.03 -0.03 -0.05 0.18 18 1 -0.03 0.05 -0.03 0.00 -0.07 0.19 -0.05 0.04 0.04 19 8 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.02 20 1 -0.08 0.06 0.10 0.09 -0.08 -0.12 0.04 -0.03 -0.06 21 8 0.03 -0.03 0.01 0.02 -0.01 0.02 0.02 -0.01 0.01 22 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1162.9100 1194.0074 1210.8614 Red. masses -- 1.4861 1.8758 2.2866 Frc consts -- 1.1841 1.5756 1.9753 IR Inten -- 59.5132 18.4842 10.8480 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.02 -0.07 -0.16 0.13 -0.01 -0.20 0.07 -0.04 2 6 0.04 0.05 -0.02 0.04 -0.02 -0.07 -0.03 0.03 -0.04 3 1 -0.07 -0.07 0.05 0.20 -0.14 0.15 -0.08 -0.02 0.00 4 1 0.22 -0.15 0.12 0.05 -0.03 0.16 -0.07 0.05 0.03 5 6 -0.09 -0.09 -0.02 -0.12 0.10 0.12 0.11 -0.13 0.10 6 6 0.05 0.04 0.06 -0.01 -0.02 -0.06 0.04 0.04 -0.01 7 1 0.05 0.11 -0.05 0.42 0.03 0.17 -0.08 -0.04 0.03 8 1 0.20 -0.04 0.04 -0.34 0.08 -0.06 -0.23 -0.05 -0.06 9 6 -0.04 0.02 -0.05 0.03 0.00 0.10 -0.04 -0.04 0.03 10 1 -0.06 -0.02 -0.06 -0.10 0.24 0.15 -0.08 0.19 0.09 11 1 0.06 -0.05 0.01 -0.18 0.14 0.00 0.20 -0.22 -0.17 12 6 0.00 0.00 0.03 0.01 -0.01 -0.09 0.00 0.11 -0.08 13 1 0.03 -0.02 -0.03 0.00 0.02 0.07 0.48 -0.06 0.24 14 1 0.09 0.02 0.03 -0.24 -0.06 -0.11 -0.41 -0.03 -0.13 15 6 0.07 0.03 0.01 0.07 -0.05 -0.03 -0.04 0.05 -0.02 16 1 -0.13 -0.04 0.02 -0.09 0.14 -0.25 0.07 -0.03 0.08 17 1 -0.08 -0.16 0.12 -0.03 -0.05 0.26 0.05 0.07 -0.27 18 1 -0.02 0.12 -0.29 -0.11 0.17 -0.05 0.08 -0.08 -0.08 19 8 -0.05 0.01 0.04 0.01 -0.04 -0.03 -0.02 0.02 0.00 20 1 0.39 -0.40 -0.52 0.05 -0.08 -0.08 0.06 -0.06 -0.09 21 8 0.00 0.00 -0.01 0.02 0.00 0.02 0.10 0.04 0.01 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.09 -0.09 0.03 31 32 33 A A A Frequencies -- 1248.1453 1284.2854 1310.2441 Red. masses -- 3.5073 1.8536 1.5056 Frc consts -- 3.2193 1.8013 1.5229 IR Inten -- 10.8092 12.9761 8.8014 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.12 0.04 -0.12 0.12 0.00 0.05 0.08 0.04 2 6 0.02 -0.03 0.06 0.00 -0.01 -0.05 0.00 -0.03 -0.02 3 1 0.07 0.05 -0.02 0.05 -0.06 0.05 0.12 -0.04 0.05 4 1 0.09 -0.07 -0.08 -0.07 0.05 0.10 -0.04 0.02 0.08 5 6 -0.12 0.13 -0.17 0.02 0.01 0.15 -0.05 0.11 0.07 6 6 -0.02 -0.08 0.07 0.01 0.01 -0.07 0.05 -0.05 0.00 7 1 0.05 0.04 -0.06 -0.14 -0.12 0.03 -0.47 -0.23 -0.05 8 1 0.13 -0.09 0.07 0.21 0.19 0.01 0.20 0.06 0.06 9 6 0.04 0.07 -0.06 -0.02 0.03 0.00 -0.07 0.03 -0.01 10 1 -0.27 -0.06 -0.12 0.44 -0.33 -0.06 -0.02 0.00 -0.02 11 1 0.18 -0.01 0.14 -0.18 0.14 0.04 0.55 -0.42 -0.11 12 6 -0.06 0.00 0.00 -0.06 -0.04 0.06 0.01 0.07 0.00 13 1 0.46 -0.24 -0.03 -0.06 -0.06 -0.11 0.19 0.00 0.07 14 1 -0.14 0.22 0.04 0.56 -0.06 0.09 0.08 -0.14 -0.04 15 6 0.05 -0.04 0.04 -0.01 -0.02 -0.03 0.01 -0.03 -0.01 16 1 -0.12 -0.03 0.01 0.06 0.09 -0.12 -0.02 0.06 -0.11 17 1 -0.07 -0.11 0.26 0.06 0.10 -0.06 0.03 0.05 0.08 18 1 -0.06 0.08 0.07 -0.02 0.01 -0.02 -0.07 0.07 0.05 19 8 0.03 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 20 1 -0.12 0.12 0.15 0.05 -0.06 -0.07 0.00 -0.01 -0.01 21 8 0.15 0.15 -0.05 0.05 0.10 -0.06 -0.02 -0.05 0.01 22 8 -0.14 -0.17 0.06 -0.05 -0.08 0.03 0.02 0.03 -0.01 34 35 36 A A A Frequencies -- 1332.8188 1352.5387 1375.9297 Red. masses -- 1.1720 1.4590 1.3019 Frc consts -- 1.2266 1.5725 1.4522 IR Inten -- 7.0993 17.5072 10.9034 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.05 -0.02 -0.06 -0.09 -0.07 -0.03 -0.02 -0.03 2 6 0.00 0.01 0.01 0.02 0.04 -0.01 0.02 0.02 -0.02 3 1 -0.02 0.01 -0.01 -0.10 -0.08 0.07 -0.09 -0.10 0.06 4 1 0.04 -0.03 -0.04 0.08 -0.04 0.05 0.01 0.01 0.12 5 6 -0.02 -0.03 -0.05 -0.07 -0.12 0.03 -0.05 -0.06 0.07 6 6 0.00 0.00 0.00 -0.04 -0.02 -0.04 -0.04 0.01 0.01 7 1 0.21 0.04 0.08 0.46 0.10 0.09 -0.23 -0.02 -0.07 8 1 -0.22 -0.10 -0.04 0.23 0.15 0.04 0.52 0.13 0.10 9 6 -0.02 -0.02 0.06 -0.04 0.07 0.01 0.05 -0.05 -0.03 10 1 -0.16 0.23 0.12 0.22 -0.18 -0.04 -0.39 0.26 0.02 11 1 0.23 -0.21 -0.13 0.19 -0.08 0.05 -0.01 -0.01 -0.01 12 6 -0.02 0.03 -0.02 -0.02 0.02 0.01 0.04 -0.02 -0.01 13 1 -0.24 0.16 0.11 0.35 -0.18 -0.06 -0.42 0.21 0.06 14 1 0.65 -0.34 -0.06 0.00 -0.04 -0.01 -0.12 0.07 0.00 15 6 0.01 0.02 0.00 0.02 0.03 0.01 0.01 0.01 0.00 16 1 -0.04 -0.05 0.06 -0.11 0.03 -0.03 -0.05 0.05 -0.06 17 1 -0.04 -0.06 0.02 -0.01 -0.08 -0.13 0.02 -0.02 -0.11 18 1 0.03 -0.01 0.01 0.00 0.04 -0.15 -0.01 0.03 -0.11 19 8 0.01 0.01 0.00 0.04 0.01 -0.02 0.03 0.00 -0.02 20 1 -0.05 0.06 0.08 -0.25 0.27 0.35 -0.14 0.16 0.21 21 8 0.01 0.03 -0.03 -0.02 -0.04 0.01 0.02 0.04 -0.01 22 8 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 37 38 39 A A A Frequencies -- 1409.7195 1414.7004 1426.3240 Red. masses -- 1.3069 1.6594 1.4512 Frc consts -- 1.5302 1.9568 1.7395 IR Inten -- 20.1237 18.4390 1.3478 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.14 0.07 -0.26 -0.04 -0.03 0.04 0.01 0.00 2 6 0.08 -0.05 0.04 0.09 -0.01 0.02 0.00 0.00 -0.01 3 1 -0.25 0.13 -0.30 -0.28 -0.06 -0.10 -0.02 -0.04 0.03 4 1 -0.21 0.25 -0.16 -0.15 0.21 -0.04 0.00 0.00 0.07 5 6 0.01 0.04 -0.03 -0.13 -0.04 -0.01 -0.01 0.00 0.02 6 6 -0.02 -0.02 0.01 0.15 0.06 0.01 -0.01 0.03 0.01 7 1 0.07 0.04 -0.01 -0.42 -0.14 -0.05 -0.21 -0.03 -0.03 8 1 0.01 0.00 0.02 -0.41 -0.09 -0.09 0.13 -0.02 0.01 9 6 0.01 0.00 0.00 -0.03 -0.02 0.00 0.12 -0.06 -0.01 10 1 -0.07 0.05 0.01 0.18 -0.08 0.00 -0.36 0.16 0.01 11 1 0.03 -0.01 0.02 -0.19 0.10 -0.02 -0.33 0.25 -0.01 12 6 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.10 0.07 0.01 13 1 0.05 -0.02 -0.01 -0.04 0.01 0.00 0.56 -0.26 -0.06 14 1 0.05 -0.05 -0.01 -0.03 0.05 0.02 0.34 -0.23 -0.03 15 6 -0.01 -0.05 0.10 0.04 0.03 -0.02 0.01 0.00 -0.01 16 1 -0.01 0.32 -0.28 -0.22 -0.12 0.06 -0.05 -0.03 0.01 17 1 0.19 0.08 -0.35 -0.08 -0.15 0.04 -0.02 -0.02 0.01 18 1 -0.09 0.06 -0.36 -0.01 0.08 0.12 0.00 0.01 0.06 19 8 -0.01 0.00 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 20 1 0.05 -0.06 -0.06 -0.16 0.18 0.23 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 40 41 42 A A A Frequencies -- 1429.9314 1477.7094 1485.2219 Red. masses -- 1.2695 1.0776 1.0514 Frc consts -- 1.5294 1.3864 1.3665 IR Inten -- 7.1800 2.1996 0.7307 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.18 -0.07 0.00 0.12 0.06 0.14 0.39 0.19 2 6 -0.07 0.04 -0.02 -0.02 -0.01 0.00 -0.02 -0.03 -0.02 3 1 0.28 -0.07 0.26 0.10 0.13 -0.09 -0.02 0.18 -0.23 4 1 0.21 -0.24 0.03 0.10 -0.12 -0.02 0.09 -0.14 0.27 5 6 -0.02 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.07 0.02 0.01 -0.02 0.06 -0.03 0.00 0.00 0.00 7 1 -0.19 -0.02 -0.08 0.00 -0.29 0.50 0.01 0.02 -0.02 8 1 -0.28 -0.02 -0.04 0.21 -0.52 -0.17 -0.02 0.03 0.01 9 6 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 10 1 0.08 0.00 0.01 0.08 0.08 0.02 -0.10 -0.19 -0.05 11 1 -0.11 0.05 0.01 0.01 0.00 0.12 -0.02 0.01 -0.22 12 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 13 1 -0.02 0.00 -0.02 -0.04 0.00 -0.19 0.00 0.01 0.14 14 1 0.01 -0.01 0.00 -0.10 -0.13 -0.03 0.03 0.13 0.02 15 6 0.00 -0.03 0.09 0.02 -0.01 0.01 0.01 0.03 0.01 16 1 -0.05 0.30 -0.26 -0.24 -0.06 -0.01 -0.24 0.13 -0.17 17 1 0.14 0.00 -0.35 0.08 0.03 -0.14 -0.18 -0.41 -0.20 18 1 -0.05 0.03 -0.35 -0.13 0.16 0.11 0.21 -0.21 0.17 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.06 0.07 -0.01 0.01 0.01 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.01 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 43 44 45 A A A Frequencies -- 1492.7099 1494.4962 1506.5168 Red. masses -- 1.0825 1.0689 1.0688 Frc consts -- 1.4212 1.4067 1.4292 IR Inten -- 2.9261 2.5730 13.5797 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.07 -0.03 -0.25 -0.07 -0.04 0.26 0.24 0.13 2 6 0.02 0.01 -0.01 -0.02 0.00 0.03 -0.01 -0.01 -0.03 3 1 -0.18 -0.17 0.09 0.29 0.18 -0.03 -0.21 -0.02 -0.10 4 1 -0.11 0.11 0.17 0.14 -0.12 -0.38 -0.03 -0.01 0.40 5 6 -0.02 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.02 -0.02 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 7 1 0.00 -0.18 0.30 -0.02 0.02 -0.05 0.04 0.08 -0.12 8 1 0.09 -0.32 -0.11 0.04 0.07 0.03 -0.08 0.11 0.03 9 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 10 1 -0.03 -0.08 -0.02 -0.06 -0.06 -0.02 0.23 0.32 0.08 11 1 -0.01 0.02 -0.07 -0.02 0.01 -0.07 0.03 -0.02 0.40 12 6 -0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.02 -0.01 -0.02 13 1 0.08 0.00 0.45 0.07 0.01 0.45 0.05 0.00 0.19 14 1 0.17 0.39 0.06 0.18 0.38 0.06 0.10 0.15 0.02 15 6 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.01 -0.02 0.00 16 1 0.30 0.10 -0.01 -0.24 -0.12 0.03 -0.14 -0.13 0.08 17 1 -0.02 0.05 0.14 0.11 0.10 -0.12 0.14 0.18 -0.07 18 1 0.08 -0.12 -0.23 -0.17 0.22 0.15 -0.20 0.23 0.06 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 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1510.2125 1523.5804 3040.9776 Red. masses -- 1.0936 1.0847 1.0367 Frc consts -- 1.4695 1.4836 5.6485 IR Inten -- 8.1658 3.1474 14.4047 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.25 0.12 -0.09 -0.25 -0.12 -0.05 -0.19 0.40 2 6 -0.01 -0.02 0.02 0.01 0.01 0.01 -0.04 0.01 -0.01 3 1 0.23 0.32 -0.24 0.03 -0.13 0.16 0.13 -0.33 -0.31 4 1 0.22 -0.23 -0.14 -0.10 0.12 -0.18 0.44 0.45 0.03 5 6 -0.05 -0.03 0.02 0.03 0.04 0.01 0.00 0.00 0.00 6 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.08 -0.02 -0.02 0.00 -0.03 0.03 -0.02 0.04 0.03 8 1 0.00 0.02 0.00 0.08 -0.02 0.00 0.01 0.01 -0.05 9 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.04 0.00 0.00 0.00 10 1 0.15 0.24 0.06 0.22 0.33 0.08 0.00 0.00 -0.01 11 1 -0.01 0.00 0.27 0.05 -0.03 0.41 -0.01 -0.01 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.04 -0.01 0.02 0.04 -0.01 0.09 0.00 0.00 0.00 14 1 0.03 0.01 0.00 0.05 0.08 0.01 0.00 0.00 0.00 15 6 -0.02 0.01 -0.01 0.01 0.03 0.01 0.01 0.01 -0.02 16 1 0.39 0.07 0.03 -0.17 0.14 -0.16 -0.04 0.16 0.15 17 1 -0.10 0.00 0.26 -0.20 -0.39 -0.13 0.16 -0.09 0.04 18 1 0.16 -0.20 -0.26 0.22 -0.24 0.19 -0.22 -0.18 0.00 19 8 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.07 0.09 0.05 -0.05 -0.07 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 49 50 51 A A A Frequencies -- 3045.3337 3052.4423 3062.2797 Red. masses -- 1.0401 1.0586 1.0619 Frc consts -- 5.6832 5.8116 5.8673 IR Inten -- 23.8456 18.2666 8.5217 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.08 -0.17 -0.01 -0.04 0.09 0.00 0.00 -0.01 2 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.13 0.12 0.03 -0.07 -0.06 -0.01 0.01 0.01 4 1 -0.17 -0.17 -0.01 0.12 0.12 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 -0.01 0.05 -0.03 0.00 0.00 0.02 7 1 0.07 -0.16 -0.11 0.19 -0.44 -0.30 0.03 -0.08 -0.05 8 1 -0.03 -0.08 0.27 -0.07 -0.20 0.69 0.02 0.05 -0.17 9 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.06 10 1 0.00 0.02 -0.07 0.00 -0.01 0.02 -0.06 -0.21 0.74 11 1 0.00 0.01 0.00 0.08 0.12 -0.01 0.34 0.48 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.01 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.09 15 6 0.02 0.02 -0.04 0.00 -0.01 0.01 0.01 0.00 0.00 16 1 -0.08 0.34 0.32 0.03 -0.11 -0.11 -0.01 0.04 0.04 17 1 0.34 -0.19 0.09 -0.12 0.07 -0.03 0.01 0.00 0.00 18 1 -0.45 -0.39 0.00 0.15 0.13 0.00 -0.05 -0.05 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 52 53 54 A A A Frequencies -- 3096.5241 3097.1995 3107.8410 Red. masses -- 1.0663 1.0980 1.1010 Frc consts -- 6.0237 6.2060 6.2654 IR Inten -- 7.9633 15.8851 18.7589 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 0.03 -0.06 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 3 1 0.00 0.01 0.01 0.03 -0.06 -0.06 -0.01 0.01 0.01 4 1 0.01 0.00 0.00 -0.04 -0.04 0.00 0.04 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.02 0.02 -0.04 -0.07 0.01 -0.01 -0.03 7 1 0.07 -0.17 -0.11 -0.24 0.57 0.37 -0.07 0.16 0.10 8 1 0.02 0.05 -0.16 -0.04 -0.15 0.46 -0.02 -0.08 0.26 9 6 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.03 0.06 -0.05 10 1 0.00 0.01 -0.03 0.00 0.02 -0.08 -0.04 -0.15 0.57 11 1 0.07 0.10 -0.01 0.24 0.34 -0.02 -0.37 -0.52 0.03 12 6 -0.01 -0.02 -0.06 0.00 0.00 -0.02 -0.01 -0.01 -0.01 13 1 0.18 0.37 -0.07 0.02 0.05 -0.01 0.10 0.19 -0.03 14 1 -0.05 -0.18 0.83 -0.01 -0.04 0.20 -0.01 -0.03 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 16 1 0.00 0.01 0.01 0.01 -0.03 -0.03 0.02 -0.07 -0.07 17 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.10 0.06 -0.03 18 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.13 -0.11 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 55 56 57 A A A Frequencies -- 3111.8529 3118.1347 3133.6592 Red. masses -- 1.1007 1.1000 1.1029 Frc consts -- 6.2802 6.3013 6.3807 IR Inten -- 6.6348 49.6951 20.9210 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.10 -0.25 0.02 0.11 -0.26 -0.07 -0.32 0.67 2 6 -0.02 -0.07 -0.01 -0.02 -0.06 0.00 0.03 0.00 -0.08 3 1 -0.15 0.32 0.31 -0.11 0.24 0.23 -0.17 0.41 0.37 4 1 0.38 0.37 0.02 0.32 0.32 0.02 -0.06 -0.07 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.01 0.00 -0.03 0.07 0.05 -0.02 0.05 0.03 8 1 0.00 0.01 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.05 9 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 0.03 -0.13 0.00 -0.02 0.07 0.00 -0.01 0.05 11 1 0.08 0.11 -0.01 -0.03 -0.04 0.00 -0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.04 0.01 0.01 0.02 0.00 0.01 0.01 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 15 6 0.03 0.04 0.03 -0.04 -0.05 -0.03 -0.02 0.01 0.00 16 1 0.08 -0.29 -0.29 -0.10 0.33 0.33 0.02 -0.08 -0.08 17 1 -0.12 0.08 -0.03 0.20 -0.13 0.05 0.21 -0.12 0.06 18 1 -0.32 -0.27 0.00 0.41 0.34 -0.01 0.04 0.04 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 58 59 60 A A A Frequencies -- 3137.6773 3175.3092 3885.3898 Red. masses -- 1.1018 1.1052 1.0662 Frc consts -- 6.3912 6.5652 9.4837 IR Inten -- 25.5560 9.3386 21.3072 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.09 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 -0.14 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 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 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.02 0.06 0.01 0.02 -0.10 0.00 0.00 0.00 11 1 -0.02 -0.03 0.00 0.06 0.09 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.07 0.05 0.00 0.00 0.00 13 1 0.01 0.02 0.00 0.37 0.79 -0.12 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.02 0.08 -0.43 0.00 0.00 0.00 15 6 -0.07 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 -0.36 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.66 -0.38 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.09 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 -0.04 -0.04 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.71 0.04 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 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 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 491.135102516.537112558.01343 X 0.99999 -0.00254 -0.00415 Y 0.00189 0.98865 -0.15024 Z 0.00448 0.15024 0.98864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17635 0.03442 0.03386 Rotational constants (GHZ): 3.67463 0.71715 0.70552 Zero-point vibrational energy 501962.2 (Joules/Mol) 119.97184 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.84 90.97 164.89 197.48 325.71 (Kelvin) 367.95 383.58 392.22 421.32 435.27 516.79 587.40 635.99 668.18 775.38 860.67 1057.26 1156.33 1227.48 1330.63 1348.27 1373.02 1406.09 1459.09 1483.47 1557.12 1593.17 1673.17 1717.91 1742.16 1795.80 1847.80 1885.15 1917.63 1946.00 1979.65 2028.27 2035.44 2052.16 2057.35 2126.09 2136.90 2147.67 2150.24 2167.54 2172.86 2192.09 4375.28 4381.55 4391.78 4405.93 4455.20 4456.17 4471.48 4477.26 4486.29 4508.63 4514.41 4568.56 5590.20 Zero-point correction= 0.191187 (Hartree/Particle) Thermal correction to Energy= 0.202048 Thermal correction to Enthalpy= 0.202992 Thermal correction to Gibbs Free Energy= 0.154158 Sum of electronic and zero-point Energies= -461.855053 Sum of electronic and thermal Energies= -461.844192 Sum of electronic and thermal Enthalpies= -461.843248 Sum of electronic and thermal Free Energies= -461.892081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.787 39.458 102.778 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.537 Vibrational 125.009 33.497 31.294 Vibration 1 0.596 1.977 4.766 Vibration 2 0.597 1.972 4.354 Vibration 3 0.608 1.937 3.189 Vibration 4 0.614 1.916 2.842 Vibration 5 0.650 1.801 1.907 Vibration 6 0.666 1.753 1.691 Vibration 7 0.672 1.734 1.618 Vibration 8 0.676 1.724 1.580 Vibration 9 0.688 1.687 1.458 Vibration 10 0.694 1.669 1.403 Vibration 11 0.734 1.556 1.126 Vibration 12 0.773 1.452 0.933 Vibration 13 0.802 1.378 0.820 Vibration 14 0.822 1.329 0.753 Vibration 15 0.894 1.164 0.568 Vibration 16 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.123654D-70 -70.907791 -163.271223 Total V=0 0.107665D+18 17.032075 39.217802 Vib (Bot) 0.160962D-84 -84.793277 -195.243736 Vib (Bot) 1 0.402728D+01 0.605012 1.393092 Vib (Bot) 2 0.326468D+01 0.513841 1.183162 Vib (Bot) 3 0.178531D+01 0.251713 0.579591 Vib (Bot) 4 0.148251D+01 0.170997 0.393734 Vib (Bot) 5 0.871401D+00 -0.059782 -0.137653 Vib (Bot) 6 0.761083D+00 -0.118568 -0.273013 Vib (Bot) 7 0.726165D+00 -0.138965 -0.319978 Vib (Bot) 8 0.707989D+00 -0.149974 -0.345327 Vib (Bot) 9 0.652034D+00 -0.185730 -0.427659 Vib (Bot) 10 0.627724D+00 -0.202232 -0.465655 Vib (Bot) 11 0.510569D+00 -0.291945 -0.672229 Vib (Bot) 12 0.433916D+00 -0.362594 -0.834904 Vib (Bot) 13 0.390444D+00 -0.408441 -0.940470 Vib (Bot) 14 0.364905D+00 -0.437820 -1.008119 Vib (Bot) 15 0.294288D+00 -0.531228 -1.223198 Vib (Bot) 16 0.250079D+00 -0.601922 -1.385977 Vib (V=0) 0.140149D+04 3.146589 7.245288 Vib (V=0) 1 0.455820D+01 0.658793 1.516928 Vib (V=0) 2 0.380275D+01 0.580097 1.335724 Vib (V=0) 3 0.235400D+01 0.371807 0.856117 Vib (V=0) 4 0.206455D+01 0.314826 0.724914 Vib (V=0) 5 0.150466D+01 0.177438 0.408566 Vib (V=0) 6 0.141063D+01 0.149413 0.344036 Vib (V=0) 7 0.138165D+01 0.140400 0.323282 Vib (V=0) 8 0.136675D+01 0.135688 0.312433 Vib (V=0) 9 0.132167D+01 0.121124 0.278899 Vib (V=0) 10 0.130252D+01 0.114784 0.264300 Vib (V=0) 11 0.121462D+01 0.084440 0.194431 Vib (V=0) 12 0.116203D+01 0.065217 0.150168 Vib (V=0) 13 0.113439D+01 0.054761 0.126092 Vib (V=0) 14 0.111900D+01 0.048828 0.112431 Vib (V=0) 15 0.108018D+01 0.033495 0.077125 Vib (V=0) 16 0.105905D+01 0.024917 0.057375 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.636502D+06 5.803800 13.363743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004935 0.000000811 0.000000317 2 6 -0.000006515 -0.000004106 -0.000004484 3 1 -0.000001787 0.000001948 0.000000301 4 1 -0.000001505 0.000002059 0.000001441 5 6 0.000004449 0.000025143 0.000010805 6 6 -0.000014722 -0.000019071 0.000006187 7 1 -0.000004506 0.000003226 -0.000001479 8 1 0.000008740 0.000008057 -0.000002742 9 6 0.000002941 0.000004823 0.000012223 10 1 0.000002522 0.000000270 0.000001592 11 1 0.000000936 0.000003612 0.000000401 12 6 -0.000030847 -0.000017724 -0.000045703 13 1 0.000007865 0.000004095 0.000008709 14 1 0.000003418 0.000006980 0.000005516 15 6 0.000009122 0.000003784 -0.000006438 16 1 -0.000003221 -0.000000941 0.000002653 17 1 -0.000001090 -0.000002291 0.000000808 18 1 -0.000002459 -0.000003635 0.000001873 19 8 -0.000001300 -0.000010456 -0.000010958 20 1 -0.000000122 -0.000000939 0.000001222 21 8 0.000062497 0.000037066 0.000004203 22 8 -0.000039351 -0.000042711 0.000013554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062497 RMS 0.000014958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058838 RMS 0.000007510 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 --- 0.00224 0.00259 0.00276 0.00325 0.00376 Eigenvalues --- 0.00489 0.00544 0.03302 0.03783 0.03822 Eigenvalues --- 0.04043 0.04372 0.04442 0.04479 0.04551 Eigenvalues --- 0.04592 0.04700 0.05741 0.06612 0.07083 Eigenvalues --- 0.07223 0.07850 0.09716 0.10397 0.11818 Eigenvalues --- 0.12144 0.12490 0.12903 0.13880 0.14093 Eigenvalues --- 0.14375 0.14449 0.16397 0.18242 0.18310 Eigenvalues --- 0.20615 0.23079 0.25524 0.26235 0.27637 Eigenvalues --- 0.27980 0.29028 0.30861 0.32939 0.33332 Eigenvalues --- 0.33548 0.33707 0.33769 0.33914 0.34045 Eigenvalues --- 0.34203 0.34286 0.34547 0.34706 0.34770 Eigenvalues --- 0.35597 0.36314 0.41756 0.53727 0.54331 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032520 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R2 2.06054 0.00000 0.00000 0.00001 0.00001 2.06054 R3 2.06390 0.00000 0.00000 -0.00001 -0.00001 2.06389 R4 2.88559 0.00000 0.00000 0.00002 0.00002 2.88561 R5 2.89449 -0.00001 0.00000 -0.00006 -0.00006 2.89442 R6 2.88478 0.00000 0.00000 -0.00001 -0.00001 2.88476 R7 2.70424 0.00001 0.00000 0.00006 0.00006 2.70429 R8 2.06284 0.00000 0.00000 0.00001 0.00001 2.06285 R9 2.06490 0.00001 0.00000 0.00002 0.00002 2.06492 R10 2.88637 0.00001 0.00000 0.00003 0.00003 2.88641 R11 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R12 2.06154 0.00000 0.00000 0.00001 0.00001 2.06155 R13 2.86515 0.00002 0.00000 0.00006 0.00006 2.86520 R14 2.05231 -0.00001 0.00000 -0.00002 -0.00002 2.05229 R15 2.05827 0.00000 0.00000 -0.00003 -0.00003 2.05824 R16 2.73738 0.00003 0.00000 0.00016 0.00016 2.73754 R17 2.06112 0.00000 0.00000 0.00001 0.00001 2.06113 R18 2.05780 0.00000 0.00000 0.00000 0.00000 2.05780 R19 2.06332 0.00000 0.00000 0.00002 0.00002 2.06334 R20 1.81067 0.00000 0.00000 0.00000 0.00000 1.81067 R21 2.45945 -0.00006 0.00000 -0.00013 -0.00013 2.45933 A1 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A2 1.89061 0.00000 0.00000 0.00003 0.00003 1.89064 A3 1.92561 -0.00001 0.00000 -0.00007 -0.00007 1.92554 A4 1.88135 0.00000 0.00000 0.00000 0.00000 1.88135 A5 1.93963 0.00000 0.00000 0.00003 0.00003 1.93966 A6 1.92783 0.00000 0.00000 0.00002 0.00002 1.92785 A7 1.90699 0.00000 0.00000 0.00003 0.00003 1.90701 A8 1.92530 0.00000 0.00000 0.00005 0.00005 1.92535 A9 1.90604 0.00000 0.00000 -0.00005 -0.00005 1.90599 A10 1.95915 0.00000 0.00000 -0.00002 -0.00002 1.95913 A11 1.84939 0.00000 0.00000 0.00002 0.00002 1.84941 A12 1.91503 0.00000 0.00000 -0.00003 -0.00003 1.91500 A13 1.87821 -0.00001 0.00000 -0.00003 -0.00003 1.87818 A14 1.87252 0.00001 0.00000 0.00010 0.00010 1.87262 A15 2.05220 0.00001 0.00000 0.00005 0.00005 2.05225 A16 1.86106 0.00000 0.00000 -0.00006 -0.00006 1.86099 A17 1.88248 0.00000 0.00000 0.00004 0.00004 1.88252 A18 1.90867 -0.00001 0.00000 -0.00011 -0.00011 1.90857 A19 1.93275 0.00000 0.00000 0.00006 0.00006 1.93281 A20 1.88649 0.00000 0.00000 -0.00005 -0.00005 1.88644 A21 1.99377 0.00000 0.00000 -0.00001 -0.00001 1.99376 A22 1.86307 0.00000 0.00000 0.00000 0.00000 1.86307 A23 1.90842 0.00000 0.00000 0.00001 0.00001 1.90844 A24 1.87376 0.00000 0.00000 -0.00001 -0.00001 1.87375 A25 1.96993 0.00000 0.00000 0.00001 0.00001 1.96994 A26 1.95257 0.00000 0.00000 0.00002 0.00002 1.95260 A27 1.92736 -0.00001 0.00000 -0.00013 -0.00013 1.92723 A28 1.90714 0.00001 0.00000 0.00017 0.00017 1.90732 A29 1.82036 0.00000 0.00000 -0.00003 -0.00003 1.82032 A30 1.87998 0.00000 0.00000 -0.00004 -0.00004 1.87993 A31 1.93747 0.00000 0.00000 0.00003 0.00003 1.93750 A32 1.93773 0.00000 0.00000 0.00002 0.00002 1.93774 A33 1.92493 0.00000 0.00000 0.00001 0.00001 1.92493 A34 1.89493 0.00000 0.00000 0.00001 0.00001 1.89494 A35 1.88207 0.00000 0.00000 -0.00004 -0.00004 1.88203 A36 1.88494 0.00000 0.00000 -0.00003 -0.00003 1.88491 A37 1.89710 0.00000 0.00000 -0.00002 -0.00002 1.89708 A38 1.95246 -0.00002 0.00000 -0.00004 -0.00004 1.95242 D1 0.97382 0.00000 0.00000 0.00015 0.00015 0.97397 D2 3.13546 0.00000 0.00000 0.00018 0.00018 3.13564 D3 -1.04172 0.00000 0.00000 0.00014 0.00014 -1.04159 D4 -1.13223 0.00000 0.00000 0.00018 0.00018 -1.13205 D5 1.02942 0.00000 0.00000 0.00021 0.00021 1.02962 D6 3.13542 0.00000 0.00000 0.00017 0.00017 3.13559 D7 3.06365 0.00000 0.00000 0.00015 0.00015 3.06380 D8 -1.05789 0.00000 0.00000 0.00018 0.00018 -1.05772 D9 1.04811 0.00000 0.00000 0.00014 0.00014 1.04825 D10 0.89941 0.00000 0.00000 0.00022 0.00022 0.89963 D11 -1.09745 0.00000 0.00000 0.00025 0.00025 -1.09719 D12 3.02746 0.00000 0.00000 0.00028 0.00028 3.02773 D13 -1.24214 0.00000 0.00000 0.00015 0.00015 -1.24198 D14 3.04418 0.00000 0.00000 0.00019 0.00019 3.04437 D15 0.88590 0.00000 0.00000 0.00021 0.00021 0.88612 D16 2.95095 0.00000 0.00000 0.00019 0.00019 2.95114 D17 0.95409 0.00000 0.00000 0.00022 0.00022 0.95431 D18 -1.20419 0.00000 0.00000 0.00024 0.00024 -1.20395 D19 -1.14273 0.00000 0.00000 0.00020 0.00020 -1.14253 D20 3.03087 0.00000 0.00000 0.00016 0.00016 3.03102 D21 0.94220 0.00000 0.00000 0.00017 0.00017 0.94237 D22 0.98844 0.00000 0.00000 0.00026 0.00026 0.98870 D23 -1.12115 0.00000 0.00000 0.00021 0.00021 -1.12093 D24 3.07337 0.00000 0.00000 0.00023 0.00023 3.07360 D25 3.03985 0.00000 0.00000 0.00025 0.00025 3.04010 D26 0.93026 0.00000 0.00000 0.00021 0.00021 0.93047 D27 -1.15841 0.00000 0.00000 0.00023 0.00023 -1.15819 D28 -1.04643 0.00000 0.00000 -0.00046 -0.00046 -1.04689 D29 -3.09860 0.00000 0.00000 -0.00048 -0.00048 -3.09907 D30 1.06584 0.00000 0.00000 -0.00045 -0.00045 1.06539 D31 -1.05236 0.00000 0.00000 -0.00006 -0.00006 -1.05241 D32 -3.08743 0.00000 0.00000 -0.00006 -0.00006 -3.08749 D33 1.11146 0.00000 0.00000 0.00000 0.00000 1.11147 D34 1.07349 0.00000 0.00000 -0.00003 -0.00003 1.07346 D35 -0.96159 0.00000 0.00000 -0.00003 -0.00003 -0.96162 D36 -3.04588 0.00000 0.00000 0.00003 0.00003 -3.04585 D37 3.09089 0.00000 0.00000 -0.00014 -0.00014 3.09075 D38 1.05582 0.00000 0.00000 -0.00014 -0.00014 1.05568 D39 -1.02848 0.00000 0.00000 -0.00008 -0.00008 -1.02855 D40 -1.23549 -0.00001 0.00000 -0.00044 -0.00044 -1.23592 D41 0.92405 0.00000 0.00000 -0.00018 -0.00018 0.92387 D42 3.01780 0.00000 0.00000 -0.00031 -0.00031 3.01749 D43 0.94131 0.00000 0.00000 -0.00035 -0.00035 0.94096 D44 3.10085 0.00000 0.00000 -0.00010 -0.00010 3.10076 D45 -1.08858 0.00000 0.00000 -0.00023 -0.00023 -1.08881 D46 2.95625 0.00000 0.00000 -0.00035 -0.00035 2.95590 D47 -1.16739 0.00000 0.00000 -0.00010 -0.00010 -1.16749 D48 0.92636 0.00000 0.00000 -0.00023 -0.00023 0.92612 D49 -1.26735 0.00000 0.00000 -0.00066 -0.00066 -1.26801 D50 2.89479 0.00000 0.00000 -0.00057 -0.00057 2.89421 D51 0.86955 -0.00001 0.00000 -0.00074 -0.00074 0.86882 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 16:59:18 2018.