Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9491254/Gau-8756.inp" -scrdir="/scratch/9491254/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 8766. 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 2-Apr-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=42-mha-16ooh-b03-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; ---- M003 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.51433 -0.81501 -0.65132 1 2.64286 -1.81515 -0.22153 1 2.36988 -0.91295 -1.73301 1 3.4321 -0.24216 -0.48288 6 1.32639 -0.0839 -0.01435 6 0.02973 -0.8617 -0.3723 1 0.18148 -1.90899 -0.07599 1 -0.08362 -0.85787 -1.46415 6 -1.30663 -0.44226 0.25232 1 -1.20463 -0.17373 1.30708 6 -2.4022 -1.48458 0.05985 1 -2.13571 -2.40167 0.59604 1 -3.35846 -1.12218 0.45031 1 -2.52855 -1.73102 -1.00029 6 1.53418 0.03866 1.50535 1 0.76925 0.67218 1.96847 1 1.50995 -0.94306 1.9961 1 2.50794 0.49805 1.70516 8 1.33772 1.21697 -0.61724 8 -1.8458 0.7748 -0.40421 8 -1.35141 1.89494 0.08812 1 0.59869 1.73753 -0.25586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(1,3) 1.0957 estimate D2E/DX2 ! ! R3 R(1,4) 1.0949 estimate D2E/DX2 ! ! R4 R(1,5) 1.5335 estimate D2E/DX2 ! ! R5 R(5,6) 1.5538 estimate D2E/DX2 ! ! R6 R(5,15) 1.5387 estimate D2E/DX2 ! ! R7 R(5,19) 1.4338 estimate D2E/DX2 ! ! R8 R(6,7) 1.0989 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5336 estimate D2E/DX2 ! ! R11 R(9,10) 1.0932 estimate D2E/DX2 ! ! R12 R(9,11) 1.5244 estimate D2E/DX2 ! ! R13 R(9,20) 1.4842 estimate D2E/DX2 ! ! R14 R(11,12) 1.0952 estimate D2E/DX2 ! ! R15 R(11,13) 1.0946 estimate D2E/DX2 ! ! R16 R(11,14) 1.0957 estimate D2E/DX2 ! ! R17 R(15,16) 1.0959 estimate D2E/DX2 ! ! R18 R(15,17) 1.0978 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,22) 0.9735 estimate D2E/DX2 ! ! R21 R(20,21) 1.3197 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7227 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5884 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.2838 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.0082 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.5215 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.6338 estimate D2E/DX2 ! ! A7 A(1,5,6) 108.1868 estimate D2E/DX2 ! ! A8 A(1,5,15) 110.0966 estimate D2E/DX2 ! ! A9 A(1,5,19) 104.5832 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3382 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.3387 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.9957 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4395 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.2738 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.7639 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6052 estimate D2E/DX2 ! ! A17 A(7,6,9) 105.733 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.311 estimate D2E/DX2 ! ! A19 A(6,9,10) 112.2629 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.8193 estimate D2E/DX2 ! ! A21 A(6,9,20) 111.1399 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.9067 estimate D2E/DX2 ! ! A23 A(10,9,20) 105.0262 estimate D2E/DX2 ! ! A24 A(11,9,20) 104.1082 estimate D2E/DX2 ! ! A25 A(9,11,12) 109.6245 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.8816 estimate D2E/DX2 ! ! A27 A(9,11,14) 111.0283 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.3692 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.264 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5931 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.6637 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.5492 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.4938 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.2185 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5205 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2527 estimate D2E/DX2 ! ! A37 A(5,19,22) 108.8472 estimate D2E/DX2 ! ! A38 A(9,20,21) 113.2596 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -64.4466 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 58.6599 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 176.7871 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 56.4602 estimate D2E/DX2 ! ! D5 D(3,1,5,15) 179.5667 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -62.306 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 175.4081 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -61.4853 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 56.6419 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 53.2042 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -61.579 estimate D2E/DX2 ! ! D12 D(1,5,6,9) 173.6723 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.532 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 176.6848 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 51.9361 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 167.5898 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 52.8066 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -71.9422 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 172.3711 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -66.3943 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 53.4086 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -66.9878 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 54.2468 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 174.0497 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 57.6345 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 178.8691 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.328 estimate D2E/DX2 ! ! D28 D(1,5,19,22) 179.7782 estimate D2E/DX2 ! ! D29 D(6,5,19,22) 63.1704 estimate D2E/DX2 ! ! D30 D(15,5,19,22) -62.0259 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -40.469 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -166.6672 estimate D2E/DX2 ! ! D33 D(5,6,9,20) 76.831 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 80.8487 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -45.3495 estimate D2E/DX2 ! ! D36 D(7,6,9,20) -161.8514 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -165.2 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 68.6018 estimate D2E/DX2 ! ! D39 D(8,6,9,20) -47.9001 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 64.6371 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -175.7511 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -54.9362 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -62.2846 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 57.3272 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 178.1421 estimate D2E/DX2 ! ! D46 D(20,9,11,12) -174.753 estimate D2E/DX2 ! ! D47 D(20,9,11,13) -55.1411 estimate D2E/DX2 ! ! D48 D(20,9,11,14) 65.6738 estimate D2E/DX2 ! ! D49 D(6,9,20,21) -84.3226 estimate D2E/DX2 ! ! D50 D(10,9,20,21) 37.3032 estimate D2E/DX2 ! ! D51 D(11,9,20,21) 153.9469 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 6 0 2.514334 -0.815009 -0.651321 2 1 0 2.642861 -1.815151 -0.221532 3 1 0 2.369877 -0.912947 -1.733006 4 1 0 3.432100 -0.242164 -0.482882 5 6 0 1.326388 -0.083895 -0.014352 6 6 0 0.029732 -0.861699 -0.372303 7 1 0 0.181481 -1.908986 -0.075992 8 1 0 -0.083622 -0.857872 -1.464150 9 6 0 -1.306633 -0.442259 0.252321 10 1 0 -1.204634 -0.173726 1.307081 11 6 0 -2.402199 -1.484578 0.059848 12 1 0 -2.135707 -2.401665 0.596041 13 1 0 -3.358464 -1.122185 0.450309 14 1 0 -2.528552 -1.731023 -1.000294 15 6 0 1.534180 0.038655 1.505347 16 1 0 0.769254 0.672180 1.968466 17 1 0 1.509949 -0.943055 1.996100 18 1 0 2.507935 0.498052 1.705161 19 8 0 1.337717 1.216973 -0.617240 20 8 0 -1.845801 0.774802 -0.404213 21 8 0 -1.351413 1.894941 0.088118 22 1 0 0.598692 1.737525 -0.255857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096139 0.000000 3 H 1.095674 1.781305 0.000000 4 H 1.094905 1.779182 1.772309 0.000000 5 C 1.533451 2.184782 2.174849 2.163005 0.000000 6 C 2.500656 2.785722 2.707474 3.460081 1.553842 7 H 2.640074 2.467464 2.920080 3.675647 2.155358 8 H 2.722481 3.145503 2.468800 3.701660 2.165429 9 C 3.944021 4.208072 4.204735 4.799599 2.670644 10 H 4.251741 4.453555 4.750337 4.970710 2.856629 11 C 5.012622 5.063703 5.129698 5.989757 3.983689 12 H 5.069149 4.883353 5.285927 6.068607 4.210788 13 H 5.983118 6.078443 6.133884 6.910647 4.820974 14 H 5.137272 5.230398 5.020032 6.165532 4.306469 15 C 2.518067 2.765480 3.477192 2.762972 1.538727 16 H 3.481425 3.807008 4.333072 3.733079 2.193995 17 H 2.834435 2.638547 3.827090 3.214228 2.194030 18 H 2.697624 3.013513 3.719001 2.487877 2.165973 19 O 2.348306 3.324720 2.616648 2.556085 1.433827 20 O 4.647509 5.185491 4.731398 5.375560 3.309401 21 O 4.778556 5.460301 5.004870 5.270223 3.331203 22 H 3.215821 4.098940 3.513412 3.463944 1.976218 6 7 8 9 10 6 C 0.000000 7 H 1.098926 0.000000 8 H 1.097722 1.761279 0.000000 9 C 1.533609 2.115079 2.148200 0.000000 10 H 2.194834 2.616359 3.066667 1.093175 0.000000 11 C 2.547356 2.621827 2.844491 1.524382 2.169812 12 H 2.828129 2.462462 3.292224 2.155175 2.517178 13 H 3.496343 3.664322 3.802579 2.170601 2.504519 14 H 2.773971 2.868847 2.637278 2.173256 3.082517 15 C 2.568963 2.850216 3.498422 3.141906 2.754182 16 H 2.894629 3.344802 3.853740 2.914864 2.247047 17 H 2.794100 2.644128 3.810519 3.350328 2.904406 18 H 3.508029 3.791929 4.312682 4.188778 3.793800 19 O 2.468136 3.376603 2.653760 3.240644 3.478592 20 O 2.489333 3.379396 2.625712 1.484243 2.058963 21 O 3.117469 4.104456 3.405115 2.343389 2.405576 22 H 2.663314 3.674705 2.943061 2.939382 3.057391 11 12 13 14 15 11 C 0.000000 12 H 1.095249 0.000000 13 H 1.094637 1.775793 0.000000 14 H 1.095720 1.775492 1.778676 0.000000 15 C 4.461478 4.500008 5.137959 5.090755 0.000000 16 H 4.283987 4.446445 4.750011 5.046231 1.095876 17 H 4.398548 4.168755 5.111067 5.090065 1.097807 18 H 5.545024 5.585868 6.214053 6.136323 1.095066 19 O 4.663025 5.160549 5.354011 4.877033 2.435653 20 O 2.372705 3.342828 2.572337 2.664699 3.951279 21 O 3.539223 4.397036 3.641770 3.964582 3.712275 22 H 4.414404 5.033444 4.933122 4.729130 2.619759 16 17 18 19 20 16 H 0.000000 17 H 1.777182 0.000000 18 H 1.767105 1.776911 0.000000 19 O 2.702929 3.394839 2.698111 0.000000 20 O 3.532513 4.469183 4.845727 3.221131 0.000000 21 O 3.086759 4.458925 4.411428 2.861571 1.319667 22 H 2.472178 3.617625 3.004512 0.973514 2.631424 21 22 21 O 0.000000 22 H 1.986456 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 6 0 2.514334 -0.815009 -0.651321 2 1 0 2.642861 -1.815151 -0.221532 3 1 0 2.369877 -0.912947 -1.733006 4 1 0 3.432100 -0.242164 -0.482882 5 6 0 1.326388 -0.083895 -0.014352 6 6 0 0.029732 -0.861699 -0.372303 7 1 0 0.181481 -1.908986 -0.075992 8 1 0 -0.083622 -0.857872 -1.464150 9 6 0 -1.306633 -0.442259 0.252321 10 1 0 -1.204634 -0.173726 1.307081 11 6 0 -2.402199 -1.484578 0.059848 12 1 0 -2.135707 -2.401665 0.596041 13 1 0 -3.358464 -1.122185 0.450309 14 1 0 -2.528552 -1.731023 -1.000294 15 6 0 1.534180 0.038655 1.505347 16 1 0 0.769254 0.672180 1.968466 17 1 0 1.509949 -0.943055 1.996100 18 1 0 2.507935 0.498052 1.705161 19 8 0 1.337717 1.216973 -0.617240 20 8 0 -1.845801 0.774802 -0.404213 21 8 0 -1.351413 1.894941 0.088118 22 1 0 0.598692 1.737525 -0.255857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2731472 1.1267487 0.9280245 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.1877571430 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.1728073821 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-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) = -462.048935912 A.U. after 19 cycles NFock= 19 Conv=0.31D-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 -- -19.38237 -19.33512 -19.24055 -10.37009 -10.35398 Alpha occ. eigenvalues -- -10.30250 -10.30249 -10.28019 -10.27563 -1.30307 Alpha occ. eigenvalues -- -1.11493 -1.00100 -0.90137 -0.86375 -0.80238 Alpha occ. eigenvalues -- -0.79277 -0.71711 -0.66654 -0.63018 -0.60388 Alpha occ. eigenvalues -- -0.59881 -0.57307 -0.54669 -0.53338 -0.51023 Alpha occ. eigenvalues -- -0.50340 -0.49339 -0.48954 -0.46959 -0.46609 Alpha occ. eigenvalues -- -0.45238 -0.44531 -0.43242 -0.40074 -0.37944 Alpha occ. eigenvalues -- -0.37581 -0.35453 Alpha virt. eigenvalues -- 0.02521 0.03478 0.03509 0.04300 0.05070 Alpha virt. eigenvalues -- 0.05320 0.05857 0.06074 0.06563 0.07434 Alpha virt. eigenvalues -- 0.07717 0.08023 0.09586 0.10518 0.10839 Alpha virt. eigenvalues -- 0.10968 0.11199 0.11523 0.11848 0.12676 Alpha virt. eigenvalues -- 0.12825 0.13229 0.13718 0.13816 0.14254 Alpha virt. eigenvalues -- 0.14759 0.14847 0.15219 0.15720 0.16475 Alpha virt. eigenvalues -- 0.16942 0.17634 0.17761 0.17984 0.18397 Alpha virt. eigenvalues -- 0.19553 0.20594 0.20694 0.20886 0.21821 Alpha virt. eigenvalues -- 0.22242 0.22508 0.22918 0.23835 0.24216 Alpha virt. eigenvalues -- 0.24462 0.24697 0.25236 0.25818 0.26450 Alpha virt. eigenvalues -- 0.26583 0.27217 0.27395 0.27825 0.28849 Alpha virt. eigenvalues -- 0.28956 0.29472 0.30154 0.30333 0.31022 Alpha virt. eigenvalues -- 0.31303 0.31632 0.32064 0.32670 0.33259 Alpha virt. eigenvalues -- 0.33347 0.34081 0.34362 0.35011 0.35591 Alpha virt. eigenvalues -- 0.36044 0.36445 0.37037 0.37462 0.37818 Alpha virt. eigenvalues -- 0.38236 0.38550 0.39001 0.39228 0.40016 Alpha virt. eigenvalues -- 0.40350 0.40664 0.41421 0.41580 0.41830 Alpha virt. eigenvalues -- 0.42321 0.42668 0.43326 0.43607 0.43713 Alpha virt. eigenvalues -- 0.44141 0.44554 0.45151 0.45387 0.45779 Alpha virt. eigenvalues -- 0.46545 0.46816 0.47101 0.47748 0.47924 Alpha virt. eigenvalues -- 0.48579 0.49365 0.49622 0.50177 0.50685 Alpha virt. eigenvalues -- 0.51104 0.51980 0.52330 0.52631 0.53167 Alpha virt. eigenvalues -- 0.54037 0.54483 0.55509 0.55752 0.56114 Alpha virt. eigenvalues -- 0.56974 0.57450 0.57958 0.58364 0.58884 Alpha virt. eigenvalues -- 0.59246 0.59589 0.60212 0.60735 0.61391 Alpha virt. eigenvalues -- 0.61962 0.62397 0.63044 0.63464 0.63852 Alpha virt. eigenvalues -- 0.64194 0.65014 0.66931 0.67376 0.67801 Alpha virt. eigenvalues -- 0.68047 0.69486 0.69715 0.71409 0.71818 Alpha virt. eigenvalues -- 0.72667 0.73373 0.74136 0.74506 0.74789 Alpha virt. eigenvalues -- 0.75302 0.75693 0.76529 0.76799 0.78330 Alpha virt. eigenvalues -- 0.78927 0.79507 0.80358 0.80496 0.81147 Alpha virt. eigenvalues -- 0.81514 0.81820 0.82622 0.83270 0.83611 Alpha virt. eigenvalues -- 0.83913 0.85009 0.85346 0.85853 0.87015 Alpha virt. eigenvalues -- 0.87472 0.87618 0.87970 0.89018 0.89175 Alpha virt. eigenvalues -- 0.90217 0.90601 0.91026 0.91727 0.92087 Alpha virt. eigenvalues -- 0.93045 0.93243 0.93756 0.94457 0.94849 Alpha virt. eigenvalues -- 0.95863 0.96277 0.96481 0.97699 0.97946 Alpha virt. eigenvalues -- 0.98508 0.99164 0.99969 1.00866 1.01272 Alpha virt. eigenvalues -- 1.02001 1.02489 1.02929 1.03734 1.04412 Alpha virt. eigenvalues -- 1.05120 1.05225 1.06058 1.06386 1.07547 Alpha virt. eigenvalues -- 1.08154 1.08750 1.08968 1.09981 1.10232 Alpha virt. eigenvalues -- 1.10760 1.11582 1.12324 1.12617 1.12823 Alpha virt. eigenvalues -- 1.13980 1.14743 1.15938 1.16598 1.17305 Alpha virt. eigenvalues -- 1.17648 1.18023 1.19232 1.19761 1.20275 Alpha virt. eigenvalues -- 1.20419 1.20963 1.22223 1.22693 1.23427 Alpha virt. eigenvalues -- 1.23990 1.26164 1.26445 1.26827 1.27404 Alpha virt. eigenvalues -- 1.27888 1.28766 1.30339 1.30908 1.31719 Alpha virt. eigenvalues -- 1.32445 1.33016 1.33525 1.33959 1.34454 Alpha virt. eigenvalues -- 1.35700 1.36725 1.36821 1.38130 1.38321 Alpha virt. eigenvalues -- 1.39120 1.39543 1.40261 1.42089 1.42474 Alpha virt. eigenvalues -- 1.42944 1.43243 1.44228 1.44483 1.45700 Alpha virt. eigenvalues -- 1.46140 1.46901 1.47509 1.48812 1.49298 Alpha virt. eigenvalues -- 1.49981 1.50767 1.51525 1.52133 1.53375 Alpha virt. eigenvalues -- 1.53517 1.54119 1.55042 1.56384 1.57406 Alpha virt. eigenvalues -- 1.57749 1.58137 1.58363 1.59028 1.59512 Alpha virt. eigenvalues -- 1.60306 1.60844 1.61114 1.62063 1.62283 Alpha virt. eigenvalues -- 1.62498 1.63134 1.64080 1.65088 1.65474 Alpha virt. eigenvalues -- 1.65631 1.66787 1.67286 1.68104 1.68520 Alpha virt. eigenvalues -- 1.69473 1.70300 1.71355 1.71904 1.72538 Alpha virt. eigenvalues -- 1.73723 1.74401 1.74901 1.75821 1.76138 Alpha virt. eigenvalues -- 1.76263 1.78052 1.78820 1.79142 1.79912 Alpha virt. eigenvalues -- 1.80522 1.81139 1.81739 1.83462 1.84030 Alpha virt. eigenvalues -- 1.84845 1.85472 1.85950 1.86675 1.87772 Alpha virt. eigenvalues -- 1.88037 1.89807 1.90162 1.91097 1.92477 Alpha virt. eigenvalues -- 1.93509 1.94015 1.94804 1.95235 1.96813 Alpha virt. eigenvalues -- 1.97731 1.98095 1.98860 1.99530 2.01514 Alpha virt. eigenvalues -- 2.02213 2.02782 2.04032 2.05433 2.06090 Alpha virt. eigenvalues -- 2.06501 2.07200 2.08121 2.09042 2.09541 Alpha virt. eigenvalues -- 2.10091 2.12208 2.12593 2.13780 2.14428 Alpha virt. eigenvalues -- 2.15682 2.16232 2.17269 2.18253 2.19288 Alpha virt. eigenvalues -- 2.20026 2.20812 2.21035 2.22744 2.24203 Alpha virt. eigenvalues -- 2.25023 2.26499 2.28182 2.29381 2.30267 Alpha virt. eigenvalues -- 2.31074 2.31635 2.32620 2.34153 2.35666 Alpha virt. eigenvalues -- 2.36278 2.37799 2.38861 2.39226 2.40186 Alpha virt. eigenvalues -- 2.41588 2.43366 2.45000 2.46774 2.47770 Alpha virt. eigenvalues -- 2.49789 2.50565 2.51549 2.52926 2.55630 Alpha virt. eigenvalues -- 2.57142 2.57806 2.59671 2.61229 2.61501 Alpha virt. eigenvalues -- 2.65361 2.66881 2.67513 2.68189 2.70424 Alpha virt. eigenvalues -- 2.72743 2.74576 2.76059 2.78875 2.79793 Alpha virt. eigenvalues -- 2.83567 2.85538 2.88365 2.91235 2.92172 Alpha virt. eigenvalues -- 2.93906 2.95304 2.96208 2.99390 3.00215 Alpha virt. eigenvalues -- 3.03127 3.05298 3.06027 3.09426 3.11163 Alpha virt. eigenvalues -- 3.12308 3.13886 3.14822 3.18053 3.20808 Alpha virt. eigenvalues -- 3.23119 3.23752 3.25424 3.27025 3.29425 Alpha virt. eigenvalues -- 3.29682 3.30980 3.31932 3.32535 3.35459 Alpha virt. eigenvalues -- 3.36448 3.37966 3.39003 3.40929 3.43287 Alpha virt. eigenvalues -- 3.43732 3.45045 3.45658 3.46066 3.47815 Alpha virt. eigenvalues -- 3.48937 3.50187 3.51445 3.52168 3.53012 Alpha virt. eigenvalues -- 3.53980 3.55219 3.56096 3.57213 3.57743 Alpha virt. eigenvalues -- 3.58040 3.59229 3.60660 3.61223 3.62560 Alpha virt. eigenvalues -- 3.63803 3.64898 3.65640 3.67599 3.68853 Alpha virt. eigenvalues -- 3.69147 3.70855 3.71331 3.72492 3.72950 Alpha virt. eigenvalues -- 3.73276 3.73848 3.74721 3.77023 3.78435 Alpha virt. eigenvalues -- 3.79730 3.79996 3.81475 3.81505 3.84436 Alpha virt. eigenvalues -- 3.85275 3.87595 3.88371 3.89545 3.89999 Alpha virt. eigenvalues -- 3.91326 3.92675 3.94502 3.95117 3.96023 Alpha virt. eigenvalues -- 3.96736 3.97626 3.99298 4.00631 4.00880 Alpha virt. eigenvalues -- 4.02252 4.03021 4.03770 4.04793 4.06625 Alpha virt. eigenvalues -- 4.07593 4.08701 4.09995 4.10635 4.11609 Alpha virt. eigenvalues -- 4.12779 4.14030 4.14324 4.15849 4.18917 Alpha virt. eigenvalues -- 4.20410 4.22061 4.22671 4.23468 4.24852 Alpha virt. eigenvalues -- 4.26098 4.26364 4.28586 4.29374 4.33591 Alpha virt. eigenvalues -- 4.35124 4.35740 4.36667 4.38170 4.39770 Alpha virt. eigenvalues -- 4.40846 4.42038 4.44153 4.45248 4.46241 Alpha virt. eigenvalues -- 4.47312 4.48284 4.50322 4.51160 4.52822 Alpha virt. eigenvalues -- 4.53847 4.55885 4.56815 4.58509 4.59676 Alpha virt. eigenvalues -- 4.61237 4.61708 4.61915 4.63617 4.64236 Alpha virt. eigenvalues -- 4.65782 4.67563 4.68038 4.70020 4.70545 Alpha virt. eigenvalues -- 4.73242 4.73851 4.75815 4.76712 4.78126 Alpha virt. eigenvalues -- 4.79766 4.82242 4.83995 4.85047 4.86948 Alpha virt. eigenvalues -- 4.88271 4.89095 4.91968 4.92410 4.93246 Alpha virt. eigenvalues -- 4.95433 4.96073 4.97813 4.99002 5.01163 Alpha virt. eigenvalues -- 5.02312 5.04307 5.06788 5.07850 5.09177 Alpha virt. eigenvalues -- 5.10691 5.12252 5.13447 5.14375 5.15367 Alpha virt. eigenvalues -- 5.15929 5.17133 5.18360 5.18649 5.21808 Alpha virt. eigenvalues -- 5.22162 5.23346 5.24784 5.26974 5.28852 Alpha virt. eigenvalues -- 5.29464 5.30661 5.31315 5.34563 5.35359 Alpha virt. eigenvalues -- 5.36012 5.38150 5.39618 5.41379 5.43076 Alpha virt. eigenvalues -- 5.45928 5.48198 5.49187 5.51514 5.52458 Alpha virt. eigenvalues -- 5.55404 5.56255 5.57780 5.59390 5.61882 Alpha virt. eigenvalues -- 5.63430 5.67700 5.70505 5.74540 5.77697 Alpha virt. eigenvalues -- 5.80398 5.83610 5.83643 5.85192 5.87054 Alpha virt. eigenvalues -- 5.88218 5.90823 5.92089 5.94095 5.94975 Alpha virt. eigenvalues -- 5.97108 5.97821 6.00347 6.02751 6.07982 Alpha virt. eigenvalues -- 6.12631 6.15155 6.22338 6.26923 6.35080 Alpha virt. eigenvalues -- 6.35856 6.43410 6.45132 6.48605 6.50880 Alpha virt. eigenvalues -- 6.52986 6.55684 6.57030 6.58265 6.60484 Alpha virt. eigenvalues -- 6.61901 6.63070 6.64977 6.67438 6.69864 Alpha virt. eigenvalues -- 6.72655 6.74053 6.77335 6.81849 6.82793 Alpha virt. eigenvalues -- 6.87011 6.91668 6.98816 7.01921 7.07829 Alpha virt. eigenvalues -- 7.10113 7.12981 7.15628 7.20361 7.23274 Alpha virt. eigenvalues -- 7.25627 7.29925 7.36506 7.38206 7.45703 Alpha virt. eigenvalues -- 7.56044 7.70843 7.79990 7.90829 8.00843 Alpha virt. eigenvalues -- 8.32187 8.40232 13.83093 15.04828 16.50022 Alpha virt. eigenvalues -- 17.31745 17.51513 17.77240 18.01446 18.11929 Alpha virt. eigenvalues -- 19.41886 Beta occ. eigenvalues -- -19.37288 -19.31890 -19.24030 -10.37042 -10.35399 Beta occ. eigenvalues -- -10.30245 -10.30223 -10.28020 -10.27563 -1.27400 Beta occ. eigenvalues -- -1.11423 -0.97479 -0.89473 -0.85298 -0.80164 Beta occ. eigenvalues -- -0.79269 -0.71188 -0.66376 -0.61547 -0.59816 Beta occ. eigenvalues -- -0.57076 -0.56235 -0.53989 -0.51422 -0.50569 Beta occ. eigenvalues -- -0.49979 -0.49208 -0.47338 -0.46872 -0.46488 Beta occ. eigenvalues -- -0.44982 -0.43788 -0.43025 -0.39686 -0.36159 Beta occ. eigenvalues -- -0.35331 Beta virt. eigenvalues -- -0.04959 0.02525 0.03485 0.03531 0.04309 Beta virt. eigenvalues -- 0.05074 0.05359 0.05855 0.06098 0.06581 Beta virt. eigenvalues -- 0.07461 0.07737 0.08020 0.09599 0.10535 Beta virt. eigenvalues -- 0.10889 0.11018 0.11256 0.11587 0.11877 Beta virt. eigenvalues -- 0.12760 0.12872 0.13308 0.13772 0.13866 Beta virt. eigenvalues -- 0.14424 0.14851 0.15046 0.15266 0.15743 Beta virt. eigenvalues -- 0.16611 0.16972 0.17658 0.17773 0.18063 Beta virt. eigenvalues -- 0.18439 0.19628 0.20748 0.20825 0.21199 Beta virt. eigenvalues -- 0.21951 0.22327 0.22699 0.22948 0.23888 Beta virt. eigenvalues -- 0.24363 0.24490 0.24833 0.25499 0.25876 Beta virt. eigenvalues -- 0.26505 0.26691 0.27203 0.27495 0.28088 Beta virt. eigenvalues -- 0.28936 0.28967 0.29613 0.30156 0.30427 Beta virt. eigenvalues -- 0.31041 0.31322 0.31655 0.32158 0.32742 Beta virt. eigenvalues -- 0.33270 0.33352 0.34169 0.34421 0.35046 Beta virt. eigenvalues -- 0.35631 0.36099 0.36460 0.37063 0.37540 Beta virt. eigenvalues -- 0.37823 0.38327 0.38583 0.39025 0.39267 Beta virt. eigenvalues -- 0.40038 0.40403 0.40710 0.41442 0.41632 Beta virt. eigenvalues -- 0.41847 0.42353 0.42694 0.43372 0.43702 Beta virt. eigenvalues -- 0.43759 0.44156 0.44581 0.45220 0.45465 Beta virt. eigenvalues -- 0.45782 0.46550 0.46827 0.47136 0.47785 Beta virt. eigenvalues -- 0.47939 0.48604 0.49448 0.49634 0.50179 Beta virt. eigenvalues -- 0.50703 0.51129 0.51995 0.52342 0.52635 Beta virt. eigenvalues -- 0.53187 0.54065 0.54496 0.55538 0.55806 Beta virt. eigenvalues -- 0.56156 0.56985 0.57488 0.57972 0.58417 Beta virt. eigenvalues -- 0.58916 0.59260 0.59598 0.60240 0.60909 Beta virt. eigenvalues -- 0.61414 0.61979 0.62453 0.63095 0.63494 Beta virt. eigenvalues -- 0.63985 0.64237 0.65051 0.66981 0.67397 Beta virt. eigenvalues -- 0.67839 0.68081 0.69507 0.69755 0.71429 Beta virt. eigenvalues -- 0.71839 0.72725 0.73435 0.74193 0.74561 Beta virt. eigenvalues -- 0.74849 0.75374 0.75794 0.76591 0.76909 Beta virt. eigenvalues -- 0.78365 0.79010 0.79522 0.80415 0.80531 Beta virt. eigenvalues -- 0.81213 0.81553 0.81866 0.82673 0.83337 Beta virt. eigenvalues -- 0.83748 0.83997 0.85031 0.85402 0.85929 Beta virt. eigenvalues -- 0.87052 0.87629 0.87729 0.88024 0.89077 Beta virt. eigenvalues -- 0.89243 0.90244 0.90628 0.91032 0.91818 Beta virt. eigenvalues -- 0.92173 0.93128 0.93319 0.93798 0.94543 Beta virt. eigenvalues -- 0.94898 0.95928 0.96331 0.96535 0.97720 Beta virt. eigenvalues -- 0.98113 0.98638 0.99214 1.00065 1.00961 Beta virt. eigenvalues -- 1.01369 1.02164 1.02580 1.02971 1.03776 Beta virt. eigenvalues -- 1.04558 1.05199 1.05333 1.06111 1.06781 Beta virt. eigenvalues -- 1.07647 1.08252 1.08788 1.09025 1.09980 Beta virt. eigenvalues -- 1.10258 1.10882 1.11660 1.12383 1.12667 Beta virt. eigenvalues -- 1.12852 1.14013 1.14753 1.15956 1.16643 Beta virt. eigenvalues -- 1.17356 1.17717 1.18072 1.19345 1.19779 Beta virt. eigenvalues -- 1.20340 1.20509 1.21011 1.22249 1.22806 Beta virt. eigenvalues -- 1.23461 1.24099 1.26174 1.26512 1.26853 Beta virt. eigenvalues -- 1.27524 1.28041 1.28818 1.30388 1.31017 Beta virt. eigenvalues -- 1.31774 1.32623 1.33090 1.33585 1.33990 Beta virt. eigenvalues -- 1.34493 1.35756 1.36796 1.36854 1.38220 Beta virt. eigenvalues -- 1.38368 1.39126 1.39732 1.40304 1.42167 Beta virt. eigenvalues -- 1.42623 1.43129 1.43308 1.44326 1.44691 Beta virt. eigenvalues -- 1.45843 1.46177 1.46933 1.47559 1.48847 Beta virt. eigenvalues -- 1.49354 1.50078 1.50786 1.51611 1.52232 Beta virt. eigenvalues -- 1.53455 1.53543 1.54163 1.55172 1.56412 Beta virt. eigenvalues -- 1.57443 1.57781 1.58162 1.58372 1.59101 Beta virt. eigenvalues -- 1.59592 1.60348 1.60901 1.61152 1.62116 Beta virt. eigenvalues -- 1.62321 1.62530 1.63181 1.64125 1.65132 Beta virt. eigenvalues -- 1.65542 1.65695 1.66822 1.67359 1.68153 Beta virt. eigenvalues -- 1.68582 1.69538 1.70338 1.71444 1.71976 Beta virt. eigenvalues -- 1.72591 1.73883 1.74463 1.74960 1.75916 Beta virt. eigenvalues -- 1.76210 1.76330 1.78144 1.78911 1.79183 Beta virt. eigenvalues -- 1.79935 1.80590 1.81198 1.81827 1.83523 Beta virt. eigenvalues -- 1.84234 1.85080 1.85568 1.86007 1.86781 Beta virt. eigenvalues -- 1.87878 1.88127 1.89913 1.90265 1.91149 Beta virt. eigenvalues -- 1.92605 1.93548 1.94084 1.94865 1.95320 Beta virt. eigenvalues -- 1.96922 1.97922 1.98155 1.98944 1.99745 Beta virt. eigenvalues -- 2.01619 2.02259 2.02988 2.04102 2.05569 Beta virt. eigenvalues -- 2.06180 2.06604 2.07291 2.08219 2.09226 Beta virt. eigenvalues -- 2.09799 2.10212 2.12410 2.13033 2.14025 Beta virt. eigenvalues -- 2.14637 2.15958 2.16417 2.17324 2.18591 Beta virt. eigenvalues -- 2.19500 2.20330 2.20962 2.21204 2.23186 Beta virt. eigenvalues -- 2.24577 2.25244 2.26591 2.28629 2.29595 Beta virt. eigenvalues -- 2.30364 2.31489 2.31856 2.32880 2.34504 Beta virt. eigenvalues -- 2.35891 2.36398 2.38122 2.39497 2.39659 Beta virt. eigenvalues -- 2.40379 2.42017 2.43519 2.45337 2.47265 Beta virt. eigenvalues -- 2.47942 2.50009 2.51036 2.51861 2.53218 Beta virt. eigenvalues -- 2.55793 2.57439 2.58136 2.59799 2.61526 Beta virt. eigenvalues -- 2.61747 2.65646 2.67086 2.68038 2.68448 Beta virt. eigenvalues -- 2.70623 2.73128 2.74944 2.76271 2.79231 Beta virt. eigenvalues -- 2.80186 2.84056 2.85953 2.88772 2.91524 Beta virt. eigenvalues -- 2.92321 2.94215 2.95543 2.96323 2.99562 Beta virt. eigenvalues -- 3.00382 3.03452 3.05477 3.06226 3.09554 Beta virt. eigenvalues -- 3.11330 3.12757 3.14211 3.14917 3.18142 Beta virt. eigenvalues -- 3.21284 3.23283 3.24075 3.25497 3.27540 Beta virt. eigenvalues -- 3.29496 3.29810 3.31121 3.32253 3.32845 Beta virt. eigenvalues -- 3.35751 3.36904 3.38074 3.39112 3.40959 Beta virt. eigenvalues -- 3.43370 3.43841 3.45182 3.45678 3.46123 Beta virt. eigenvalues -- 3.47856 3.49023 3.50243 3.51479 3.52293 Beta virt. eigenvalues -- 3.53083 3.54042 3.55254 3.56166 3.57289 Beta virt. eigenvalues -- 3.57812 3.58118 3.59257 3.60688 3.61289 Beta virt. eigenvalues -- 3.62608 3.63820 3.64949 3.65674 3.67621 Beta virt. eigenvalues -- 3.68897 3.69191 3.70901 3.71446 3.72537 Beta virt. eigenvalues -- 3.72974 3.73349 3.73902 3.74754 3.77089 Beta virt. eigenvalues -- 3.78485 3.79757 3.80028 3.81508 3.81521 Beta virt. eigenvalues -- 3.84490 3.85302 3.87621 3.88424 3.89590 Beta virt. eigenvalues -- 3.90038 3.91368 3.92723 3.94618 3.95179 Beta virt. eigenvalues -- 3.96076 3.96812 3.97726 3.99347 4.00748 Beta virt. eigenvalues -- 4.00969 4.02325 4.03035 4.03868 4.04896 Beta virt. eigenvalues -- 4.06669 4.07674 4.08741 4.10089 4.10674 Beta virt. eigenvalues -- 4.11755 4.12823 4.14112 4.14371 4.15909 Beta virt. eigenvalues -- 4.19075 4.20539 4.22111 4.22756 4.23567 Beta virt. eigenvalues -- 4.25025 4.26202 4.26476 4.28618 4.29447 Beta virt. eigenvalues -- 4.33671 4.35210 4.36012 4.36872 4.38796 Beta virt. eigenvalues -- 4.40036 4.40975 4.42046 4.44360 4.45352 Beta virt. eigenvalues -- 4.46313 4.47540 4.48481 4.50430 4.52189 Beta virt. eigenvalues -- 4.52946 4.53901 4.56032 4.57212 4.58600 Beta virt. eigenvalues -- 4.60007 4.61440 4.61796 4.62307 4.63797 Beta virt. eigenvalues -- 4.64446 4.65912 4.67828 4.68288 4.70158 Beta virt. eigenvalues -- 4.71156 4.73496 4.74327 4.75873 4.77000 Beta virt. eigenvalues -- 4.78447 4.79951 4.82275 4.84153 4.85205 Beta virt. eigenvalues -- 4.87140 4.88460 4.89244 4.92133 4.92505 Beta virt. eigenvalues -- 4.93311 4.95505 4.96129 4.98029 4.99078 Beta virt. eigenvalues -- 5.01200 5.02450 5.04438 5.06863 5.07887 Beta virt. eigenvalues -- 5.09210 5.10741 5.12286 5.13502 5.14436 Beta virt. eigenvalues -- 5.15504 5.15967 5.17239 5.18420 5.18693 Beta virt. eigenvalues -- 5.21892 5.22213 5.23393 5.24873 5.27051 Beta virt. eigenvalues -- 5.28876 5.29508 5.30711 5.31358 5.34659 Beta virt. eigenvalues -- 5.35424 5.36171 5.38190 5.39719 5.41460 Beta virt. eigenvalues -- 5.43111 5.45992 5.48223 5.49259 5.51543 Beta virt. eigenvalues -- 5.52531 5.55528 5.56289 5.57949 5.59420 Beta virt. eigenvalues -- 5.61911 5.63459 5.67786 5.70576 5.75106 Beta virt. eigenvalues -- 5.77822 5.80450 5.83679 5.83829 5.85309 Beta virt. eigenvalues -- 5.87281 5.88431 5.91042 5.92277 5.94186 Beta virt. eigenvalues -- 5.95255 5.97523 5.98640 6.01203 6.03043 Beta virt. eigenvalues -- 6.08632 6.13022 6.15389 6.23935 6.28450 Beta virt. eigenvalues -- 6.35829 6.38372 6.44849 6.45965 6.50012 Beta virt. eigenvalues -- 6.51802 6.55136 6.56625 6.58043 6.59021 Beta virt. eigenvalues -- 6.60969 6.62886 6.64917 6.65701 6.68381 Beta virt. eigenvalues -- 6.71299 6.73382 6.74705 6.77708 6.83015 Beta virt. eigenvalues -- 6.87478 6.89857 6.94490 7.01992 7.05255 Beta virt. eigenvalues -- 7.08347 7.11246 7.15549 7.16510 7.21604 Beta virt. eigenvalues -- 7.25824 7.26738 7.30812 7.36967 7.39771 Beta virt. eigenvalues -- 7.48143 7.56531 7.71107 7.80874 7.92109 Beta virt. eigenvalues -- 8.01038 8.32515 8.41060 13.85758 15.06278 Beta virt. eigenvalues -- 16.50069 17.31751 17.51517 17.77249 18.01451 Beta virt. eigenvalues -- 18.11929 19.41902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.175631 0.463174 0.470342 0.431924 -0.679702 -0.039244 2 H 0.463174 0.370603 0.008161 -0.010145 -0.085147 0.008228 3 H 0.470342 0.008161 0.403291 -0.009983 -0.057715 -0.028113 4 H 0.431924 -0.010145 -0.009983 0.423133 -0.074828 0.001137 5 C -0.679702 -0.085147 -0.057715 -0.074828 6.088930 -0.162993 6 C -0.039244 0.008228 -0.028113 0.001137 -0.162993 6.760615 7 H -0.044194 -0.011261 -0.002688 -0.003473 -0.019743 0.053954 8 H -0.113466 -0.003327 -0.037811 -0.005018 -0.159289 0.491255 9 C -0.027201 -0.005628 0.009489 -0.000075 -0.003585 -0.408289 10 H 0.005810 0.000973 0.000045 -0.000511 -0.047483 -0.049362 11 C -0.014013 -0.001449 0.000866 -0.000311 0.000213 0.009329 12 H -0.001334 0.000176 -0.000294 0.000058 0.002821 0.027192 13 H -0.000194 -0.000012 0.000139 -0.000067 -0.000756 0.001729 14 H -0.000461 -0.000390 0.000165 0.000124 0.006615 -0.038310 15 C -0.107055 -0.014665 0.002978 -0.032273 -0.263955 -0.039718 16 H 0.030762 0.001471 0.000780 0.000123 -0.064410 -0.029787 17 H -0.038011 -0.002087 -0.002789 -0.002370 0.031638 -0.004838 18 H -0.050891 -0.005710 -0.000405 -0.015512 -0.050052 -0.002406 19 O 0.029347 0.002984 0.018959 0.024142 -0.772514 0.227107 20 O -0.001068 -0.000244 -0.000822 0.000656 0.001666 0.159235 21 O -0.005742 0.000184 0.000878 -0.001472 -0.027787 0.031627 22 H -0.042844 -0.001049 -0.005356 -0.006436 0.092825 -0.040380 7 8 9 10 11 12 1 C -0.044194 -0.113466 -0.027201 0.005810 -0.014013 -0.001334 2 H -0.011261 -0.003327 -0.005628 0.000973 -0.001449 0.000176 3 H -0.002688 -0.037811 0.009489 0.000045 0.000866 -0.000294 4 H -0.003473 -0.005018 -0.000075 -0.000511 -0.000311 0.000058 5 C -0.019743 -0.159289 -0.003585 -0.047483 0.000213 0.002821 6 C 0.053954 0.491255 -0.408289 -0.049362 0.009329 0.027192 7 H 0.629292 -0.073620 0.091662 0.019638 -0.003327 -0.020092 8 H -0.073620 0.693395 -0.154575 0.034005 -0.087656 0.007441 9 C 0.091662 -0.154575 6.386040 0.418256 -0.472441 -0.018769 10 H 0.019638 0.034005 0.418256 0.657386 -0.233867 0.010115 11 C -0.003327 -0.087656 -0.472441 -0.233867 6.629930 0.378324 12 H -0.020092 0.007441 -0.018769 0.010115 0.378324 0.362533 13 H -0.009595 -0.005558 -0.075772 -0.037919 0.454633 0.003101 14 H 0.011478 -0.027862 -0.047916 -0.024867 0.463856 -0.014378 15 C 0.015496 0.019146 -0.026684 0.003782 -0.003420 0.002376 16 H -0.004104 -0.002367 -0.030257 -0.015402 -0.001775 0.001499 17 H 0.000173 0.004245 -0.005058 -0.006329 0.005221 0.000293 18 H 0.004182 0.003351 0.011036 0.003782 -0.000543 -0.000244 19 O 0.006745 -0.002398 0.000423 0.013670 -0.003314 -0.000463 20 O -0.000524 0.011633 -0.215367 -0.089147 0.059942 -0.006548 21 O -0.009160 0.001491 -0.055459 -0.035525 0.014466 -0.000385 22 H -0.000171 0.013834 0.007294 -0.007347 0.007368 -0.000284 13 14 15 16 17 18 1 C -0.000194 -0.000461 -0.107055 0.030762 -0.038011 -0.050891 2 H -0.000012 -0.000390 -0.014665 0.001471 -0.002087 -0.005710 3 H 0.000139 0.000165 0.002978 0.000780 -0.002789 -0.000405 4 H -0.000067 0.000124 -0.032273 0.000123 -0.002370 -0.015512 5 C -0.000756 0.006615 -0.263955 -0.064410 0.031638 -0.050052 6 C 0.001729 -0.038310 -0.039718 -0.029787 -0.004838 -0.002406 7 H -0.009595 0.011478 0.015496 -0.004104 0.000173 0.004182 8 H -0.005558 -0.027862 0.019146 -0.002367 0.004245 0.003351 9 C -0.075772 -0.047916 -0.026684 -0.030257 -0.005058 0.011036 10 H -0.037919 -0.024867 0.003782 -0.015402 -0.006329 0.003782 11 C 0.454633 0.463856 -0.003420 -0.001775 0.005221 -0.000543 12 H 0.003101 -0.014378 0.002376 0.001499 0.000293 -0.000244 13 H 0.398658 -0.001716 -0.000171 -0.000267 0.000328 0.000046 14 H -0.001716 0.404919 -0.001602 -0.000795 0.000266 -0.000053 15 C -0.000171 -0.001602 6.506598 0.362992 0.361875 0.521286 16 H -0.000267 -0.000795 0.362992 0.412854 -0.017380 -0.018740 17 H 0.000328 0.000266 0.361875 -0.017380 0.357590 0.001430 18 H 0.000046 -0.000053 0.521286 -0.018740 0.001430 0.431960 19 O 0.000392 -0.000877 0.098730 0.009282 0.001311 -0.012424 20 O 0.023813 0.023487 0.010120 -0.000847 0.000448 -0.001224 21 O -0.002929 -0.002922 0.008127 0.003184 0.003917 0.002502 22 H 0.000282 0.000748 0.010574 0.010138 -0.004146 0.011408 19 20 21 22 1 C 0.029347 -0.001068 -0.005742 -0.042844 2 H 0.002984 -0.000244 0.000184 -0.001049 3 H 0.018959 -0.000822 0.000878 -0.005356 4 H 0.024142 0.000656 -0.001472 -0.006436 5 C -0.772514 0.001666 -0.027787 0.092825 6 C 0.227107 0.159235 0.031627 -0.040380 7 H 0.006745 -0.000524 -0.009160 -0.000171 8 H -0.002398 0.011633 0.001491 0.013834 9 C 0.000423 -0.215367 -0.055459 0.007294 10 H 0.013670 -0.089147 -0.035525 -0.007347 11 C -0.003314 0.059942 0.014466 0.007368 12 H -0.000463 -0.006548 -0.000385 -0.000284 13 H 0.000392 0.023813 -0.002929 0.000282 14 H -0.000877 0.023487 -0.002922 0.000748 15 C 0.098730 0.010120 0.008127 0.010574 16 H 0.009282 -0.000847 0.003184 0.010138 17 H 0.001311 0.000448 0.003917 -0.004146 18 H -0.012424 -0.001224 0.002502 0.011408 19 O 9.304970 0.008600 -0.025531 0.060748 20 O 0.008600 8.530384 -0.259394 -0.003922 21 O -0.025531 -0.259394 8.760540 -0.001431 22 H 0.060748 -0.003922 -0.001431 0.662933 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003821 0.002240 0.000715 -0.000716 -0.002272 0.004638 2 H 0.002240 0.008049 -0.000508 -0.002341 -0.001571 -0.001629 3 H 0.000715 -0.000508 0.000278 -0.000079 -0.002057 0.000980 4 H -0.000716 -0.002341 -0.000079 0.001394 0.002241 -0.000312 5 C -0.002272 -0.001571 -0.002057 0.002241 0.009119 0.011085 6 C 0.004638 -0.001629 0.000980 -0.000312 0.011085 -0.010203 7 H -0.005525 -0.001931 0.000437 0.000372 -0.010547 0.003705 8 H -0.000679 -0.002088 0.000033 0.000440 0.001006 -0.032643 9 C -0.003694 -0.001297 0.000079 0.001152 0.002931 0.030363 10 H -0.000866 0.000006 -0.000101 0.000153 -0.000682 0.013646 11 C 0.000534 0.000010 0.000167 -0.000080 -0.002388 0.012454 12 H 0.000196 -0.000054 0.000022 -0.000011 0.001126 -0.008319 13 H 0.000103 -0.000053 0.000040 0.000013 0.000035 0.002857 14 H -0.000104 0.000091 -0.000015 -0.000012 -0.000845 0.005796 15 C 0.000242 0.001072 -0.000180 -0.000911 -0.005207 -0.009028 16 H 0.000431 0.000709 0.000050 -0.000364 0.006609 0.004550 17 H -0.000027 -0.000147 -0.000011 -0.000045 -0.001075 -0.001173 18 H -0.000244 -0.000701 -0.000033 0.000571 -0.001975 -0.000785 19 O -0.000290 0.000508 0.000253 -0.001175 0.000201 -0.004441 20 O 0.001512 -0.000166 0.000005 0.000058 0.000312 -0.032865 21 O -0.000345 0.000103 0.000106 -0.000075 0.000807 0.012773 22 H 0.000157 -0.000046 -0.000029 0.000033 -0.002628 -0.002747 7 8 9 10 11 12 1 C -0.005525 -0.000679 -0.003694 -0.000866 0.000534 0.000196 2 H -0.001931 -0.002088 -0.001297 0.000006 0.000010 -0.000054 3 H 0.000437 0.000033 0.000079 -0.000101 0.000167 0.000022 4 H 0.000372 0.000440 0.001152 0.000153 -0.000080 -0.000011 5 C -0.010547 0.001006 0.002931 -0.000682 -0.002388 0.001126 6 C 0.003705 -0.032643 0.030363 0.013646 0.012454 -0.008319 7 H 0.016351 0.012729 -0.011777 -0.003148 -0.004481 0.002864 8 H 0.012729 0.016875 0.005189 0.003089 -0.008464 -0.000100 9 C -0.011777 0.005189 0.018737 0.001750 -0.038083 0.006232 10 H -0.003148 0.003089 0.001750 0.002484 -0.012513 0.001285 11 C -0.004481 -0.008464 -0.038083 -0.012513 0.037792 -0.000898 12 H 0.002864 -0.000100 0.006232 0.001285 -0.000898 -0.002608 13 H -0.001171 -0.001646 -0.022301 -0.001783 0.013378 -0.001785 14 H -0.002127 0.000451 0.000255 -0.000338 -0.001563 0.002828 15 C 0.003593 -0.000443 0.006087 0.004281 -0.000493 -0.000748 16 H -0.001986 -0.002191 -0.004534 -0.002033 0.001451 -0.000378 17 H 0.000993 0.000131 0.000789 0.001008 -0.000124 -0.000066 18 H 0.000366 0.000452 0.001216 0.000103 -0.000088 0.000034 19 O 0.001177 -0.000349 0.002713 0.000528 -0.000439 -0.000022 20 O 0.004461 0.017006 -0.026907 -0.004937 0.013294 0.000109 21 O -0.001453 -0.008327 0.020432 -0.001098 -0.003140 0.000478 22 H 0.000451 0.001768 0.000352 0.000394 -0.000554 0.000134 13 14 15 16 17 18 1 C 0.000103 -0.000104 0.000242 0.000431 -0.000027 -0.000244 2 H -0.000053 0.000091 0.001072 0.000709 -0.000147 -0.000701 3 H 0.000040 -0.000015 -0.000180 0.000050 -0.000011 -0.000033 4 H 0.000013 -0.000012 -0.000911 -0.000364 -0.000045 0.000571 5 C 0.000035 -0.000845 -0.005207 0.006609 -0.001075 -0.001975 6 C 0.002857 0.005796 -0.009028 0.004550 -0.001173 -0.000785 7 H -0.001171 -0.002127 0.003593 -0.001986 0.000993 0.000366 8 H -0.001646 0.000451 -0.000443 -0.002191 0.000131 0.000452 9 C -0.022301 0.000255 0.006087 -0.004534 0.000789 0.001216 10 H -0.001783 -0.000338 0.004281 -0.002033 0.001008 0.000103 11 C 0.013378 -0.001563 -0.000493 0.001451 -0.000124 -0.000088 12 H -0.001785 0.002828 -0.000748 -0.000378 -0.000066 0.000034 13 H 0.006928 0.000050 -0.000160 0.000185 -0.000057 -0.000002 14 H 0.000050 -0.004268 0.000318 0.000260 0.000005 -0.000024 15 C -0.000160 0.000318 0.003977 -0.006741 0.000387 0.001286 16 H 0.000185 0.000260 -0.006741 0.008282 0.000081 -0.002890 17 H -0.000057 0.000005 0.000387 0.000081 -0.000823 0.000238 18 H -0.000002 -0.000024 0.001286 -0.002890 0.000238 0.002174 19 O -0.000049 0.000038 0.001456 -0.001226 0.000005 0.000294 20 O 0.008675 -0.001389 -0.000403 -0.000735 -0.000024 0.000253 21 O -0.000765 -0.000128 -0.002709 0.001942 -0.000411 -0.000524 22 H -0.000103 -0.000149 0.001157 -0.000881 0.000061 0.000186 19 20 21 22 1 C -0.000290 0.001512 -0.000345 0.000157 2 H 0.000508 -0.000166 0.000103 -0.000046 3 H 0.000253 0.000005 0.000106 -0.000029 4 H -0.001175 0.000058 -0.000075 0.000033 5 C 0.000201 0.000312 0.000807 -0.002628 6 C -0.004441 -0.032865 0.012773 -0.002747 7 H 0.001177 0.004461 -0.001453 0.000451 8 H -0.000349 0.017006 -0.008327 0.001768 9 C 0.002713 -0.026907 0.020432 0.000352 10 H 0.000528 -0.004937 -0.001098 0.000394 11 C -0.000439 0.013294 -0.003140 -0.000554 12 H -0.000022 0.000109 0.000478 0.000134 13 H -0.000049 0.008675 -0.000765 -0.000103 14 H 0.000038 -0.001389 -0.000128 -0.000149 15 C 0.001456 -0.000403 -0.002709 0.001157 16 H -0.001226 -0.000735 0.001942 -0.000881 17 H 0.000005 -0.000024 -0.000411 0.000061 18 H 0.000294 0.000253 -0.000524 0.000186 19 O 0.011026 0.001532 -0.005394 0.003051 20 O 0.001532 0.493255 -0.158208 0.003576 21 O -0.005394 -0.158208 0.824135 -0.005149 22 H 0.003051 0.003576 -0.005149 -0.004530 Mulliken charges and spin densities: 1 2 1 C -1.441572 -0.000174 2 H 0.285160 0.000258 3 H 0.229886 0.000152 4 H 0.281177 0.000305 5 C 2.245249 0.004228 6 C -0.927970 -0.001296 7 H 0.369332 0.003353 8 H 0.393150 0.002238 9 C 0.622875 -0.010316 10 H 0.380295 0.001228 11 C -1.202033 0.005773 12 H 0.266860 0.000317 13 H 0.251833 0.002389 14 H 0.250491 -0.000870 15 C -1.434538 -0.003164 16 H 0.353044 0.000593 17 H 0.314270 -0.000285 18 H 0.167220 -0.000091 19 O -0.989889 0.009399 20 O -0.250876 0.318413 21 O -0.399180 0.673049 22 H 0.235216 -0.005497 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.645349 0.000540 5 C 2.245249 0.004228 6 C -0.165488 0.004294 9 C 1.003171 -0.009088 11 C -0.432849 0.007610 15 C -0.600004 -0.002948 19 O -0.754674 0.003902 20 O -0.250876 0.318413 21 O -0.399180 0.673049 Electronic spatial extent (au): = 1392.3424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7578 Y= -3.5496 Z= 1.5630 Tot= 3.9518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0448 YY= -58.3578 ZZ= -56.4606 XY= 1.7847 XZ= 0.4203 YZ= 1.7598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2429 YY= -1.0701 ZZ= 0.8271 XY= 1.7847 XZ= 0.4203 YZ= 1.7598 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6895 YYY= 6.2085 ZZZ= -3.9433 XYY= -2.4846 XXY= -7.3585 XXZ= 4.8861 XZZ= -5.3491 YZZ= 1.9153 YYZ= 2.3686 XYZ= 1.7108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1071.1592 YYYY= -460.8646 ZZZZ= -254.8132 XXXY= 4.3248 XXXZ= -3.2932 YYYX= 0.9083 YYYZ= -6.9479 ZZZX= -1.8132 ZZZY= 1.6963 XXYY= -274.9231 XXZZ= -225.8114 YYZZ= -120.6351 XXYZ= 6.2133 YYXZ= 3.5736 ZZXY= -3.3178 N-N= 5.051728073821D+02 E-N=-2.090122807066D+03 KE= 4.590002886987D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00023 -0.25824 -0.09215 -0.08614 2 H(1) 0.00019 0.85761 0.30601 0.28607 3 H(1) 0.00000 -0.01482 -0.00529 -0.00494 4 H(1) 0.00019 0.86570 0.30890 0.28877 5 C(13) -0.00044 -0.49570 -0.17688 -0.16535 6 C(13) 0.01140 12.81931 4.57425 4.27606 7 H(1) 0.00025 1.11753 0.39876 0.37277 8 H(1) -0.00016 -0.72097 -0.25726 -0.24049 9 C(13) -0.00969 -10.89618 -3.88803 -3.63458 10 H(1) 0.00218 9.73362 3.47320 3.24679 11 C(13) 0.00132 1.48305 0.52919 0.49469 12 H(1) -0.00001 -0.06606 -0.02357 -0.02204 13 H(1) 0.00000 -0.01793 -0.00640 -0.00598 14 H(1) -0.00013 -0.59820 -0.21345 -0.19954 15 C(13) -0.00018 -0.19872 -0.07091 -0.06629 16 H(1) -0.00002 -0.08073 -0.02881 -0.02693 17 H(1) 0.00001 0.05331 0.01902 0.01778 18 H(1) 0.00001 0.06279 0.02240 0.02094 19 O(17) -0.00074 0.44676 0.15941 0.14902 20 O(17) 0.04333 -26.26411 -9.37169 -8.76076 21 O(17) 0.03887 -23.56158 -8.40736 -7.85930 22 H(1) -0.00103 -4.61530 -1.64685 -1.53950 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001733 -0.000028 -0.001705 2 Atom 0.000820 0.000209 -0.001030 3 Atom 0.001173 -0.000297 -0.000876 4 Atom 0.001723 -0.000642 -0.001082 5 Atom 0.004501 -0.000077 -0.004423 6 Atom 0.010248 0.002421 -0.012668 7 Atom -0.001135 0.004313 -0.003178 8 Atom -0.001150 0.002295 -0.001145 9 Atom -0.003156 0.011939 -0.008783 10 Atom -0.008284 0.006561 0.001723 11 Atom -0.006175 0.012455 -0.006280 12 Atom -0.002415 0.004294 -0.001879 13 Atom 0.000033 0.004274 -0.004308 14 Atom -0.003206 0.006452 -0.003246 15 Atom 0.002187 -0.001245 -0.000942 16 Atom 0.001845 -0.002762 0.000917 17 Atom 0.000563 -0.000135 -0.000428 18 Atom 0.001956 -0.001257 -0.000699 19 Atom 0.044494 -0.023589 -0.020905 20 Atom 0.504830 -0.849678 0.344848 21 Atom 0.849454 -1.466397 0.616944 22 Atom 0.034127 -0.015358 -0.018769 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001600 -0.000462 0.000101 2 Atom -0.001443 -0.000003 -0.000038 3 Atom -0.001486 -0.001056 0.000683 4 Atom -0.000968 -0.000140 0.000096 5 Atom -0.003840 0.000227 -0.000466 6 Atom -0.018203 -0.004476 0.003279 7 Atom -0.003070 0.000050 -0.000812 8 Atom -0.005962 -0.003692 0.004988 9 Atom -0.005006 0.002028 -0.006773 10 Atom -0.003545 0.004592 -0.013462 11 Atom 0.004133 -0.000176 0.000149 12 Atom 0.000821 -0.000129 -0.001614 13 Atom 0.006585 -0.002057 -0.002606 14 Atom 0.003139 0.000641 0.002678 15 Atom -0.002194 0.002662 -0.001438 16 Atom -0.002504 0.005318 -0.002312 17 Atom -0.001765 0.001586 -0.001239 18 Atom -0.000984 0.001672 -0.000446 19 Atom -0.017515 -0.023333 0.005576 20 Atom -0.090154 -1.294609 0.018865 21 Atom -0.071889 -2.172321 0.046639 22 Atom -0.006442 -0.006062 0.002364 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.239 -0.085 -0.080 0.1768 0.1054 0.9786 1 C(13) Bbb -0.0009 -0.127 -0.045 -0.042 0.4813 0.8580 -0.1793 Bcc 0.0027 0.366 0.130 0.122 0.8585 -0.5027 -0.1010 Baa -0.0010 -0.556 -0.198 -0.185 0.2218 0.2843 0.9327 2 H(1) Bbb -0.0009 -0.506 -0.181 -0.169 0.5894 0.7229 -0.3605 Bcc 0.0020 1.062 0.379 0.354 0.7768 -0.6297 0.0072 Baa -0.0013 -0.715 -0.255 -0.239 0.1936 -0.3291 0.9242 3 H(1) Bbb -0.0012 -0.649 -0.231 -0.216 0.5727 0.8028 0.1659 Bcc 0.0026 1.364 0.487 0.455 0.7966 -0.4972 -0.3439 Baa -0.0011 -0.590 -0.211 -0.197 -0.0689 -0.3370 0.9390 4 H(1) Bbb -0.0010 -0.519 -0.185 -0.173 0.3336 0.8793 0.3401 Bcc 0.0021 1.109 0.396 0.370 0.9402 -0.3366 -0.0518 Baa -0.0045 -0.601 -0.214 -0.200 0.0317 0.1326 0.9907 5 C(13) Bbb -0.0022 -0.298 -0.106 -0.099 0.4952 0.8589 -0.1308 Bcc 0.0067 0.899 0.321 0.300 0.8682 -0.4947 0.0385 Baa -0.0135 -1.815 -0.647 -0.605 0.2375 0.0720 0.9687 6 C(13) Bbb -0.0122 -1.641 -0.586 -0.547 0.5915 0.7803 -0.2030 Bcc 0.0258 3.456 1.233 1.153 0.7705 -0.6212 -0.1428 Baa -0.0033 -1.783 -0.636 -0.595 0.2665 0.2067 0.9414 7 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.8742 0.3594 -0.3264 Bcc 0.0058 3.073 1.096 1.025 -0.4059 0.9100 -0.0849 Baa -0.0056 -3.007 -1.073 -1.003 0.7885 0.6141 -0.0339 8 H(1) Bbb -0.0045 -2.424 -0.865 -0.809 0.3190 -0.3611 0.8763 Bcc 0.0102 5.431 1.938 1.812 -0.5259 0.7018 0.4806 Baa -0.0108 -1.455 -0.519 -0.485 -0.0787 0.2682 0.9601 9 C(13) Bbb -0.0047 -0.626 -0.223 -0.209 0.9576 0.2879 -0.0020 Bcc 0.0155 2.081 0.742 0.694 -0.2770 0.9193 -0.2795 Baa -0.0107 -5.721 -2.041 -1.908 0.6826 -0.3568 -0.6378 10 H(1) Bbb -0.0083 -4.416 -1.576 -1.473 0.7018 0.5633 0.4361 Bcc 0.0190 10.137 3.617 3.381 -0.2037 0.7453 -0.6349 Baa -0.0071 -0.953 -0.340 -0.318 0.9493 -0.2025 0.2404 11 C(13) Bbb -0.0062 -0.836 -0.298 -0.279 -0.2363 0.0445 0.9707 Bcc 0.0133 1.789 0.638 0.597 0.2072 0.9783 0.0056 Baa -0.0025 -1.350 -0.482 -0.450 0.9574 -0.1703 -0.2333 12 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 0.2653 0.1992 0.9434 Bcc 0.0048 2.553 0.911 0.852 0.1142 0.9651 -0.2359 Baa -0.0051 -2.736 -0.976 -0.913 0.3894 -0.0175 0.9209 13 H(1) Bbb -0.0047 -2.519 -0.899 -0.840 0.7196 -0.6183 -0.3161 Bcc 0.0098 5.255 1.875 1.753 0.5749 0.7857 -0.2282 Baa -0.0042 -2.244 -0.801 -0.749 0.8330 -0.3525 0.4265 14 H(1) Bbb -0.0038 -2.052 -0.732 -0.684 -0.4810 -0.0804 0.8730 Bcc 0.0081 4.296 1.533 1.433 0.2734 0.9324 0.2365 Baa -0.0026 -0.345 -0.123 -0.115 -0.2044 0.5440 0.8138 15 C(13) Bbb -0.0023 -0.304 -0.109 -0.101 0.5741 0.7400 -0.3505 Bcc 0.0048 0.649 0.232 0.217 0.7929 -0.3955 0.4636 Baa -0.0040 -2.112 -0.754 -0.705 -0.6437 0.1150 0.7566 16 H(1) Bbb -0.0039 -2.059 -0.735 -0.687 0.3060 0.9448 0.1168 Bcc 0.0078 4.171 1.488 1.391 0.7014 -0.3067 0.6434 Baa -0.0016 -0.863 -0.308 -0.288 0.7321 0.4298 -0.5285 17 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 0.0794 0.7167 0.6928 Bcc 0.0031 1.678 0.599 0.560 0.6765 -0.5492 0.4906 Baa -0.0015 -0.824 -0.294 -0.275 0.4206 0.8132 -0.4023 18 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.2437 0.5284 0.8133 Bcc 0.0030 1.619 0.578 0.540 0.8739 -0.2440 0.4205 Baa -0.0284 2.053 0.733 0.685 0.3158 0.0519 0.9474 19 O(17) Bbb -0.0278 2.013 0.718 0.672 0.1973 0.9731 -0.1191 Bcc 0.0562 -4.067 -1.451 -1.356 0.9281 -0.2245 -0.2971 Baa -0.9112 65.933 23.527 21.993 0.5455 0.6300 0.5528 20 O(17) Bbb -0.8131 58.837 20.995 19.626 -0.4142 0.7760 -0.4757 Bcc 1.7243 -124.770 -44.521 -41.619 0.7286 -0.0305 -0.6842 Baa -1.4754 106.757 38.093 35.610 0.3057 0.9045 0.2972 21 O(17) Bbb -1.4349 103.827 37.048 34.633 0.6164 -0.4260 0.6623 Bcc 2.9102 -210.584 -75.141 -70.243 0.7257 -0.0192 -0.6878 Baa -0.0201 -10.736 -3.831 -3.581 0.0581 -0.3797 0.9233 22 H(1) Bbb -0.0156 -8.303 -2.963 -2.770 0.1635 0.9160 0.3664 Bcc 0.0357 19.040 6.794 6.351 0.9848 -0.1296 -0.1153 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743374 0.000208415 0.000508335 2 1 -0.000898236 0.003467449 -0.001145389 3 1 -0.000064759 0.000488485 0.003799275 4 1 -0.003429129 -0.001698361 -0.000221855 5 6 -0.000433060 0.004294480 -0.001968738 6 6 -0.000172910 -0.000052409 0.001032088 7 1 -0.000337135 0.003556993 -0.000807944 8 1 0.000327603 0.000317779 0.003483359 9 6 -0.001043659 0.004649436 -0.003030843 10 1 0.000176994 -0.001036476 -0.002878514 11 6 0.001043385 0.000194258 0.000361306 12 1 -0.000494329 0.003565711 -0.001909788 13 1 0.003799440 -0.000917485 -0.001313250 14 1 0.001010578 0.001186778 0.003497386 15 6 -0.000235208 -0.000358673 -0.000800578 16 1 0.001983975 -0.001883356 -0.002345516 17 1 -0.000143910 0.003188296 -0.002449941 18 1 -0.003325713 -0.001563796 -0.001276285 19 8 -0.008275382 -0.002261082 0.007711192 20 8 0.010246918 0.010692167 0.010360533 21 8 -0.007121960 -0.018977134 -0.007055440 22 1 0.008129874 -0.007061476 -0.003549391 ------------------------------------------------------------------- Cartesian Forces: Max 0.018977134 RMS 0.004401418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021408270 RMS 0.003377917 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 0.00254 0.00321 0.00323 0.00443 Eigenvalues --- 0.00577 0.01244 0.02853 0.03932 0.04383 Eigenvalues --- 0.04654 0.04925 0.05333 0.05493 0.05541 Eigenvalues --- 0.05581 0.05594 0.05685 0.05745 0.06848 Eigenvalues --- 0.07728 0.09455 0.12988 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16335 Eigenvalues --- 0.16400 0.19329 0.22067 0.25000 0.27327 Eigenvalues --- 0.28632 0.29093 0.29107 0.29948 0.33801 Eigenvalues --- 0.33926 0.33935 0.34088 0.34113 0.34142 Eigenvalues --- 0.34160 0.34165 0.34213 0.34234 0.34252 Eigenvalues --- 0.34282 0.34448 0.40444 0.52665 0.62014 RFO step: Lambda=-3.21694386D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03992139 RMS(Int)= 0.00030427 Iteration 2 RMS(Cart)= 0.00050227 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07140 -0.00372 0.00000 -0.01080 -0.01080 2.06061 R2 2.07052 -0.00379 0.00000 -0.01098 -0.01098 2.05955 R3 2.06907 -0.00380 0.00000 -0.01098 -0.01098 2.05809 R4 2.89780 -0.00637 0.00000 -0.02166 -0.02166 2.87614 R5 2.93634 -0.00820 0.00000 -0.02965 -0.02965 2.90669 R6 2.90777 -0.00707 0.00000 -0.02442 -0.02442 2.88336 R7 2.70954 -0.01021 0.00000 -0.02504 -0.02504 2.68450 R8 2.07667 -0.00365 0.00000 -0.01071 -0.01071 2.06596 R9 2.07439 -0.00350 0.00000 -0.01021 -0.01021 2.06418 R10 2.89810 -0.00761 0.00000 -0.02589 -0.02589 2.87221 R11 2.06580 -0.00302 0.00000 -0.00867 -0.00867 2.05713 R12 2.88066 -0.00669 0.00000 -0.02209 -0.02209 2.85857 R13 2.80481 -0.00939 0.00000 -0.02729 -0.02729 2.77752 R14 2.06972 -0.00404 0.00000 -0.01170 -0.01170 2.05802 R15 2.06857 -0.00409 0.00000 -0.01182 -0.01182 2.05674 R16 2.07061 -0.00377 0.00000 -0.01093 -0.01093 2.05968 R17 2.07091 -0.00346 0.00000 -0.01005 -0.01005 2.06085 R18 2.07455 -0.00394 0.00000 -0.01152 -0.01152 2.06304 R19 2.06938 -0.00385 0.00000 -0.01113 -0.01113 2.05825 R20 1.83968 -0.01127 0.00000 -0.02126 -0.02126 1.81841 R21 2.49381 -0.02141 0.00000 -0.03434 -0.03434 2.45947 A1 1.89757 0.00055 0.00000 0.00275 0.00274 1.90031 A2 1.89523 0.00053 0.00000 0.00304 0.00303 1.89826 A3 1.94227 -0.00060 0.00000 -0.00413 -0.00414 1.93813 A4 1.88510 0.00062 0.00000 0.00466 0.00466 1.88976 A5 1.92896 -0.00057 0.00000 -0.00343 -0.00343 1.92553 A6 1.91347 -0.00046 0.00000 -0.00247 -0.00248 1.91099 A7 1.88822 0.00008 0.00000 0.00095 0.00096 1.88917 A8 1.92155 0.00036 0.00000 0.00340 0.00340 1.92494 A9 1.82532 0.00035 0.00000 0.00827 0.00827 1.83359 A10 1.96067 -0.00070 0.00000 -0.00865 -0.00866 1.95202 A11 1.94323 0.00001 0.00000 -0.00177 -0.00180 1.94143 A12 1.91979 -0.00001 0.00000 -0.00085 -0.00090 1.91889 A13 1.87517 0.00091 0.00000 0.00292 0.00290 1.87807 A14 1.88973 0.00089 0.00000 0.00288 0.00287 1.89261 A15 2.09027 -0.00335 0.00000 -0.01665 -0.01667 2.07361 A16 1.86061 -0.00031 0.00000 0.00526 0.00523 1.86584 A17 1.84539 0.00090 0.00000 0.00276 0.00274 1.84812 A18 1.89038 0.00118 0.00000 0.00504 0.00502 1.89541 A19 1.95936 0.00009 0.00000 -0.00258 -0.00258 1.95678 A20 1.96907 -0.00101 0.00000 -0.00605 -0.00605 1.96302 A21 1.93976 -0.00009 0.00000 -0.00103 -0.00102 1.93874 A22 1.93569 0.00043 0.00000 0.00307 0.00304 1.93873 A23 1.83305 -0.00006 0.00000 0.00301 0.00299 1.83605 A24 1.81703 0.00077 0.00000 0.00478 0.00477 1.82180 A25 1.91331 -0.00050 0.00000 -0.00317 -0.00318 1.91013 A26 1.93525 -0.00043 0.00000 -0.00222 -0.00222 1.93303 A27 1.93781 -0.00076 0.00000 -0.00498 -0.00499 1.93282 A28 1.89140 0.00055 0.00000 0.00397 0.00397 1.89537 A29 1.88956 0.00054 0.00000 0.00250 0.00249 1.89205 A30 1.89531 0.00066 0.00000 0.00428 0.00428 1.89958 A31 1.94890 -0.00114 0.00000 -0.00756 -0.00757 1.94132 A32 1.94690 -0.00077 0.00000 -0.00478 -0.00480 1.94210 A33 1.91103 -0.00041 0.00000 -0.00190 -0.00191 1.90912 A34 1.88877 0.00092 0.00000 0.00455 0.00452 1.89329 A35 1.87659 0.00080 0.00000 0.00501 0.00500 1.88159 A36 1.88937 0.00072 0.00000 0.00548 0.00548 1.89484 A37 1.89974 -0.00235 0.00000 -0.01442 -0.01442 1.88533 A38 1.97675 -0.00380 0.00000 -0.01499 -0.01499 1.96176 D1 -1.12481 0.00030 0.00000 0.00473 0.00474 -1.12007 D2 1.02381 -0.00029 0.00000 -0.00321 -0.00322 1.02059 D3 3.08552 0.00007 0.00000 0.00205 0.00205 3.08757 D4 0.98542 0.00020 0.00000 0.00312 0.00312 0.98854 D5 3.13403 -0.00038 0.00000 -0.00482 -0.00483 3.12920 D6 -1.08745 -0.00002 0.00000 0.00043 0.00044 -1.08701 D7 3.06145 0.00033 0.00000 0.00521 0.00521 3.06666 D8 -1.07312 -0.00026 0.00000 -0.00273 -0.00274 -1.07587 D9 0.98859 0.00010 0.00000 0.00252 0.00252 0.99111 D10 0.92859 0.00000 0.00000 -0.02769 -0.02769 0.90090 D11 -1.07476 -0.00055 0.00000 -0.03674 -0.03673 -1.11149 D12 3.03115 -0.00035 0.00000 -0.03316 -0.03316 2.99799 D13 -1.19611 -0.00006 0.00000 -0.02708 -0.02707 -1.22318 D14 3.08373 -0.00061 0.00000 -0.03613 -0.03612 3.04761 D15 0.90646 -0.00041 0.00000 -0.03255 -0.03255 0.87391 D16 2.92499 0.00047 0.00000 -0.01816 -0.01817 2.90682 D17 0.92165 -0.00008 0.00000 -0.02721 -0.02722 0.89443 D18 -1.25563 0.00012 0.00000 -0.02364 -0.02365 -1.27927 D19 3.00844 0.00029 0.00000 0.00301 0.00301 3.01145 D20 -1.15880 0.00013 0.00000 0.00018 0.00019 -1.15861 D21 0.93216 0.00027 0.00000 0.00273 0.00273 0.93489 D22 -1.16916 0.00017 0.00000 0.00080 0.00079 -1.16837 D23 0.94679 0.00001 0.00000 -0.00203 -0.00203 0.94475 D24 3.03774 0.00016 0.00000 0.00052 0.00051 3.03825 D25 1.00591 -0.00033 0.00000 -0.00843 -0.00843 0.99748 D26 3.12185 -0.00049 0.00000 -0.01126 -0.01125 3.11061 D27 -1.07038 -0.00035 0.00000 -0.00871 -0.00870 -1.07908 D28 3.13772 -0.00018 0.00000 -0.00606 -0.00606 3.13166 D29 1.10253 -0.00048 0.00000 -0.01100 -0.01101 1.09152 D30 -1.08256 0.00043 0.00000 0.00208 0.00209 -1.08047 D31 -0.70632 -0.00013 0.00000 -0.01519 -0.01518 -0.72150 D32 -2.90889 0.00004 0.00000 -0.01229 -0.01230 -2.92119 D33 1.34095 -0.00022 0.00000 -0.01375 -0.01376 1.32720 D34 1.41108 -0.00042 0.00000 -0.02025 -0.02024 1.39083 D35 -0.79150 -0.00025 0.00000 -0.01735 -0.01736 -0.80886 D36 -2.82484 -0.00051 0.00000 -0.01881 -0.01881 -2.84365 D37 -2.88328 0.00020 0.00000 -0.01057 -0.01056 -2.89384 D38 1.19733 0.00037 0.00000 -0.00768 -0.00768 1.18965 D39 -0.83601 0.00012 0.00000 -0.00914 -0.00913 -0.84514 D40 1.12813 -0.00012 0.00000 -0.00229 -0.00228 1.12585 D41 -3.06744 -0.00003 0.00000 -0.00078 -0.00078 -3.06822 D42 -0.95882 0.00000 0.00000 -0.00022 -0.00022 -0.95904 D43 -1.08707 0.00021 0.00000 0.00350 0.00351 -1.08356 D44 1.00055 0.00030 0.00000 0.00500 0.00501 1.00556 D45 3.10917 0.00034 0.00000 0.00557 0.00557 3.11474 D46 -3.05001 -0.00030 0.00000 -0.00376 -0.00377 -3.05378 D47 -0.96239 -0.00020 0.00000 -0.00226 -0.00227 -0.96466 D48 1.14622 -0.00017 0.00000 -0.00170 -0.00171 1.14452 D49 -1.47171 -0.00021 0.00000 0.00492 0.00491 -1.46679 D50 0.65106 -0.00020 0.00000 0.00309 0.00309 0.65415 D51 2.68688 0.00058 0.00000 0.00980 0.00981 2.69669 Item Value Threshold Converged? Maximum Force 0.021408 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.126042 0.001800 NO RMS Displacement 0.039809 0.001200 NO Predicted change in Energy=-1.639797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499391 -0.819289 -0.636732 2 1 0 2.617559 -1.808543 -0.193512 3 1 0 2.365289 -0.928683 -1.712769 4 1 0 3.409095 -0.246414 -0.462440 5 6 0 1.312858 -0.085794 -0.027985 6 6 0 0.033242 -0.861875 -0.383225 7 1 0 0.189683 -1.905664 -0.098188 8 1 0 -0.091550 -0.844191 -1.468248 9 6 0 -1.278457 -0.446301 0.262430 10 1 0 -1.157677 -0.204560 1.316940 11 6 0 -2.372372 -1.471500 0.061066 12 1 0 -2.101637 -2.395284 0.570349 13 1 0 -3.315915 -1.113924 0.469035 14 1 0 -2.507031 -1.689302 -0.998365 15 6 0 1.493103 0.051453 1.480910 16 1 0 0.719917 0.686437 1.914838 17 1 0 1.458567 -0.921887 1.974118 18 1 0 2.457954 0.511808 1.689335 19 8 0 1.321375 1.198159 -0.635788 20 8 0 -1.807297 0.777997 -0.355424 21 8 0 -1.286266 1.855989 0.154817 22 1 0 0.577644 1.698280 -0.285511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090427 0.000000 3 H 1.089864 1.773678 0.000000 4 H 1.089093 1.771750 1.765883 0.000000 5 C 1.521989 2.167373 2.157909 2.146802 0.000000 6 C 2.479510 2.758779 2.685254 3.432411 1.538153 7 H 2.608639 2.431687 2.880039 3.640110 2.139715 8 H 2.721216 3.145504 2.470422 3.691003 2.149857 9 C 3.901250 4.152412 4.172647 4.747476 2.632341 10 H 4.191524 4.371114 4.702635 4.901362 2.815399 11 C 4.964512 5.007776 5.087885 5.932980 3.938151 12 H 5.011015 4.816488 5.226564 6.004370 4.165396 13 H 5.926831 6.010623 6.088569 6.844412 4.767560 14 H 5.094307 5.188779 4.982812 6.113075 4.254930 15 C 2.501043 2.743661 3.452674 2.745243 1.525807 16 H 3.456046 3.777712 4.298301 3.708549 2.173127 17 H 2.812540 2.613052 3.796752 3.193374 2.174557 18 H 2.680322 2.992426 3.695661 2.471781 2.148851 19 O 2.336197 3.303930 2.602518 2.544683 1.420575 20 O 4.601958 5.127939 4.708037 5.317106 3.254031 21 O 4.702645 5.365630 4.957432 5.181459 3.249521 22 H 3.186632 4.058019 3.483342 3.439513 1.946736 6 7 8 9 10 6 C 0.000000 7 H 1.093259 0.000000 8 H 1.092319 1.755814 0.000000 9 C 1.519910 2.101243 2.135957 0.000000 10 H 2.177364 2.590699 3.050087 1.088586 0.000000 11 C 2.521114 2.603457 2.816819 1.512690 2.158204 12 H 2.796132 2.436558 3.256105 2.137984 2.499546 13 H 3.465074 3.638381 3.771254 2.153983 2.490759 14 H 2.741536 2.851210 2.601837 2.155006 3.063634 15 C 2.537786 2.832448 3.465665 3.068224 2.668157 16 H 2.854801 3.324517 3.800865 2.829673 2.162572 17 H 2.755398 2.621515 3.776081 3.263029 2.791267 18 H 3.473001 3.766227 4.278906 4.112760 3.704679 19 O 2.442706 3.347157 2.619263 3.204710 3.453471 20 O 2.465267 3.355017 2.610299 1.469803 2.045538 21 O 3.068775 4.048762 3.369371 2.304817 2.369162 22 H 2.619220 3.629603 2.882854 2.888698 3.033148 11 12 13 14 15 11 C 0.000000 12 H 1.089056 0.000000 13 H 1.088382 1.768225 0.000000 14 H 1.089937 1.767376 1.771615 0.000000 15 C 4.390585 4.442724 5.050609 5.017779 0.000000 16 H 4.201835 4.389285 4.649687 4.954199 1.090557 17 H 4.317168 4.100795 5.009774 5.015032 1.091713 18 H 5.469627 5.522063 6.121250 6.059678 1.089176 19 O 4.610471 5.107309 5.298190 4.808907 2.413469 20 O 2.356483 3.318645 2.556370 2.643968 3.846118 21 O 3.501514 4.348657 3.610899 3.922905 3.569281 22 H 4.343986 4.966720 4.861855 4.636711 2.582701 16 17 18 19 20 16 H 0.000000 17 H 1.770826 0.000000 18 H 1.761283 1.770694 0.000000 19 O 2.670075 3.365267 2.677515 0.000000 20 O 3.398424 4.356861 4.737538 3.169184 0.000000 21 O 2.913812 4.308197 4.263890 2.803139 1.301493 22 H 2.426026 3.570325 2.973769 0.962263 2.557294 21 22 21 O 0.000000 22 H 1.921698 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 6 0 2.495951 -0.840890 -0.592269 2 1 0 2.604299 -1.819196 -0.123004 3 1 0 2.374908 -0.976663 -1.666847 4 1 0 3.405841 -0.267448 -0.420839 5 6 0 1.305020 -0.087673 -0.017118 6 6 0 0.026652 -0.867318 -0.369030 7 1 0 0.175022 -1.904255 -0.056039 8 1 0 -0.084424 -0.876315 -1.455650 9 6 0 -1.291261 -0.430498 0.249373 10 1 0 -1.182701 -0.162907 1.298958 11 6 0 -2.386946 -1.456065 0.059854 12 1 0 -2.126593 -2.367873 0.595452 13 1 0 -3.333998 -1.084639 0.446777 14 1 0 -2.509219 -1.699793 -0.995423 15 6 0 1.466883 0.086601 1.490037 16 1 0 0.691038 0.735319 1.898134 17 1 0 1.421981 -0.873938 2.006939 18 1 0 2.431005 0.548194 1.699096 19 8 0 1.326676 1.180612 -0.656661 20 8 0 -1.807043 0.780034 -0.405532 21 8 0 -1.287846 1.868388 0.084168 22 1 0 0.580755 1.692298 -0.328440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3238186 1.1623443 0.9562111 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 511.2753461310 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 = 511.2602523732 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009473 0.003635 0.003126 Ang= 1.22 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) = -462.050335804 A.U. after 16 cycles NFock= 16 Conv=0.51D-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 6 0.000548366 -0.000296513 0.000231766 2 1 0.000141994 0.000018405 -0.000086422 3 1 0.000064233 -0.000074672 -0.000051905 4 1 0.000189347 -0.000140606 -0.000135821 5 6 0.000881981 0.001548523 -0.001430341 6 6 -0.000138900 -0.000981729 0.000396340 7 1 -0.000095729 0.000094486 -0.000248293 8 1 -0.000091033 -0.000194071 -0.000062754 9 6 -0.002779130 0.000949256 -0.002320063 10 1 -0.000150921 -0.000488616 -0.000155500 11 6 -0.000220507 -0.000732624 0.000608996 12 1 -0.000248976 -0.000044512 -0.000121810 13 1 -0.000215937 -0.000271637 -0.000053583 14 1 -0.000055329 -0.000094730 -0.000009955 15 6 0.000584609 0.000038127 0.001284070 16 1 0.000661933 0.000001660 0.000009295 17 1 0.000048935 0.000044316 0.000192721 18 1 -0.000020814 -0.000090035 0.000200338 19 8 -0.000345126 -0.000725805 0.000410666 20 8 0.003505017 0.002447540 0.004051798 21 8 -0.003541285 -0.001857842 -0.002312889 22 1 0.001277274 0.000851080 -0.000396653 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051798 RMS 0.001130797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006663132 RMS 0.001256348 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-1.64D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1876D-01 Trust test= 8.54D-01 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00253 0.00323 0.00325 0.00443 Eigenvalues --- 0.00581 0.01248 0.02937 0.03946 0.04429 Eigenvalues --- 0.04723 0.04942 0.05400 0.05535 0.05617 Eigenvalues --- 0.05629 0.05706 0.05721 0.05780 0.06740 Eigenvalues --- 0.07704 0.09286 0.12880 0.15852 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16343 Eigenvalues --- 0.16467 0.19102 0.21824 0.24717 0.27658 Eigenvalues --- 0.28779 0.29037 0.29693 0.31558 0.33815 Eigenvalues --- 0.33930 0.33955 0.34108 0.34124 0.34141 Eigenvalues --- 0.34163 0.34199 0.34225 0.34245 0.34274 Eigenvalues --- 0.34434 0.38152 0.42131 0.51580 0.57728 RFO step: Lambda=-9.58407126D-04 EMin= 2.27353382D-03 Quartic linear search produced a step of -0.12394. Iteration 1 RMS(Cart)= 0.06342356 RMS(Int)= 0.00170450 Iteration 2 RMS(Cart)= 0.00220517 RMS(Int)= 0.00003365 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00003362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06061 -0.00003 0.00134 -0.00455 -0.00321 2.05740 R2 2.05955 0.00005 0.00136 -0.00441 -0.00305 2.05650 R3 2.05809 0.00006 0.00136 -0.00438 -0.00302 2.05507 R4 2.87614 0.00099 0.00268 -0.00599 -0.00331 2.87283 R5 2.90669 0.00400 0.00367 0.00045 0.00413 2.91082 R6 2.88336 0.00182 0.00303 -0.00457 -0.00155 2.88181 R7 2.68450 0.00011 0.00310 -0.01009 -0.00699 2.67751 R8 2.06596 -0.00017 0.00133 -0.00486 -0.00353 2.06243 R9 2.06418 0.00007 0.00127 -0.00404 -0.00277 2.06141 R10 2.87221 0.00304 0.00321 -0.00161 0.00159 2.87381 R11 2.05713 -0.00028 0.00107 -0.00428 -0.00321 2.05392 R12 2.85857 0.00125 0.00274 -0.00550 -0.00276 2.85581 R13 2.77752 -0.00022 0.00338 -0.01185 -0.00846 2.76906 R14 2.05802 -0.00008 0.00145 -0.00504 -0.00359 2.05442 R15 2.05674 0.00008 0.00147 -0.00468 -0.00322 2.05352 R16 2.05968 0.00004 0.00135 -0.00442 -0.00307 2.05662 R17 2.06085 -0.00046 0.00125 -0.00534 -0.00409 2.05676 R18 2.06304 0.00005 0.00143 -0.00464 -0.00321 2.05983 R19 2.05825 -0.00002 0.00138 -0.00464 -0.00326 2.05498 R20 1.81841 -0.00069 0.00264 -0.00990 -0.00727 1.81115 R21 2.45947 -0.00386 0.00426 -0.01957 -0.01531 2.44416 A1 1.90031 -0.00013 -0.00034 0.00018 -0.00016 1.90015 A2 1.89826 -0.00023 -0.00038 0.00022 -0.00015 1.89811 A3 1.93813 0.00015 0.00051 -0.00098 -0.00047 1.93766 A4 1.88976 -0.00018 -0.00058 0.00103 0.00046 1.89021 A5 1.92553 0.00004 0.00043 -0.00131 -0.00089 1.92465 A6 1.91099 0.00034 0.00031 0.00092 0.00123 1.91223 A7 1.88917 -0.00088 -0.00012 -0.00801 -0.00810 1.88107 A8 1.92494 -0.00034 -0.00042 -0.00642 -0.00683 1.91811 A9 1.83359 -0.00022 -0.00102 -0.00283 -0.00382 1.82977 A10 1.95202 0.00083 0.00107 0.00385 0.00484 1.95685 A11 1.94143 0.00079 0.00022 0.01062 0.01081 1.95224 A12 1.91889 -0.00027 0.00011 0.00203 0.00207 1.92096 A13 1.87807 -0.00197 -0.00036 -0.00950 -0.00977 1.86830 A14 1.89261 -0.00181 -0.00036 -0.00012 -0.00063 1.89198 A15 2.07361 0.00666 0.00207 0.02201 0.02403 2.09764 A16 1.86584 0.00081 -0.00065 -0.00462 -0.00531 1.86054 A17 1.84812 -0.00210 -0.00034 -0.01020 -0.01046 1.83767 A18 1.89541 -0.00199 -0.00062 -0.00034 -0.00112 1.89428 A19 1.95678 0.00021 0.00032 -0.00047 -0.00027 1.95650 A20 1.96302 -0.00139 0.00075 -0.00991 -0.00919 1.95383 A21 1.93874 0.00210 0.00013 0.01458 0.01470 1.95343 A22 1.93873 0.00015 -0.00038 -0.00661 -0.00702 1.93171 A23 1.83605 -0.00035 -0.00037 0.00404 0.00364 1.83968 A24 1.82180 -0.00064 -0.00059 -0.00028 -0.00082 1.82098 A25 1.91013 0.00029 0.00039 0.00023 0.00062 1.91075 A26 1.93303 0.00043 0.00028 0.00157 0.00184 1.93487 A27 1.93282 -0.00001 0.00062 -0.00229 -0.00167 1.93115 A28 1.89537 -0.00032 -0.00049 0.00026 -0.00024 1.89513 A29 1.89205 -0.00019 -0.00031 -0.00039 -0.00070 1.89135 A30 1.89958 -0.00022 -0.00053 0.00064 0.00011 1.89969 A31 1.94132 0.00032 0.00094 -0.00117 -0.00023 1.94110 A32 1.94210 0.00021 0.00059 -0.00045 0.00015 1.94225 A33 1.90912 0.00013 0.00024 -0.00070 -0.00047 1.90865 A34 1.89329 -0.00014 -0.00056 0.00225 0.00169 1.89498 A35 1.88159 -0.00033 -0.00062 -0.00046 -0.00108 1.88051 A36 1.89484 -0.00023 -0.00068 0.00059 -0.00009 1.89475 A37 1.88533 0.00222 0.00179 0.00603 0.00781 1.89314 A38 1.96176 0.00578 0.00186 0.01388 0.01574 1.97751 D1 -1.12007 0.00005 -0.00059 0.00123 0.00064 -1.11943 D2 1.02059 0.00029 0.00040 -0.00325 -0.00283 1.01776 D3 3.08757 -0.00032 -0.00025 -0.00569 -0.00595 3.08161 D4 0.98854 0.00001 -0.00039 -0.00007 -0.00046 0.98808 D5 3.12920 0.00025 0.00060 -0.00455 -0.00393 3.12527 D6 -1.08701 -0.00036 -0.00005 -0.00700 -0.00706 -1.09406 D7 3.06666 0.00002 -0.00065 0.00098 0.00032 3.06698 D8 -1.07587 0.00026 0.00034 -0.00350 -0.00315 -1.07901 D9 0.99111 -0.00035 -0.00031 -0.00595 -0.00627 0.98484 D10 0.90090 -0.00059 0.00343 -0.06635 -0.06289 0.83801 D11 -1.11149 0.00041 0.00455 -0.05595 -0.05138 -1.16287 D12 2.99799 -0.00043 0.00411 -0.07261 -0.06853 2.92946 D13 -1.22318 -0.00009 0.00336 -0.05536 -0.05196 -1.27515 D14 3.04761 0.00090 0.00448 -0.04497 -0.04045 3.00716 D15 0.87391 0.00007 0.00403 -0.06163 -0.05761 0.81630 D16 2.90682 -0.00093 0.00225 -0.06863 -0.06639 2.84044 D17 0.89443 0.00006 0.00337 -0.05823 -0.05487 0.83956 D18 -1.27927 -0.00077 0.00293 -0.07489 -0.07203 -1.35130 D19 3.01145 -0.00014 -0.00037 -0.02453 -0.02490 2.98655 D20 -1.15861 0.00005 -0.00002 -0.02278 -0.02280 -1.18141 D21 0.93489 -0.00002 -0.00034 -0.02279 -0.02312 0.91177 D22 -1.16837 -0.00093 -0.00010 -0.03650 -0.03660 -1.20497 D23 0.94475 -0.00075 0.00025 -0.03474 -0.03450 0.91026 D24 3.03825 -0.00081 -0.00006 -0.03475 -0.03482 3.00343 D25 0.99748 0.00048 0.00104 -0.01859 -0.01755 0.97994 D26 3.11061 0.00067 0.00139 -0.01683 -0.01544 3.09517 D27 -1.07908 0.00060 0.00108 -0.01684 -0.01577 -1.09485 D28 3.13166 0.00039 0.00075 0.02618 0.02693 -3.12459 D29 1.09152 0.00116 0.00136 0.03197 0.03335 1.12488 D30 -1.08047 -0.00027 -0.00026 0.01807 0.01780 -1.06267 D31 -0.72150 -0.00018 0.00188 0.02042 0.02233 -0.69917 D32 -2.92119 0.00057 0.00152 0.03767 0.03921 -2.88198 D33 1.32720 0.00090 0.00170 0.03479 0.03655 1.36375 D34 1.39083 -0.00006 0.00251 0.01419 0.01667 1.40750 D35 -0.80886 0.00068 0.00215 0.03143 0.03355 -0.77531 D36 -2.84365 0.00101 0.00233 0.02855 0.03089 -2.81277 D37 -2.89384 -0.00112 0.00131 0.00360 0.00489 -2.88895 D38 1.18965 -0.00037 0.00095 0.02085 0.02177 1.21142 D39 -0.84514 -0.00004 0.00113 0.01797 0.01911 -0.82603 D40 1.12585 -0.00072 0.00028 -0.00893 -0.00863 1.11722 D41 -3.06822 -0.00067 0.00010 -0.00749 -0.00738 -3.07559 D42 -0.95904 -0.00066 0.00003 -0.00717 -0.00713 -0.96616 D43 -1.08356 -0.00003 -0.00043 0.00479 0.00434 -1.07923 D44 1.00556 0.00002 -0.00062 0.00623 0.00559 1.01114 D45 3.11474 0.00003 -0.00069 0.00655 0.00584 3.12058 D46 -3.05378 0.00065 0.00047 0.00317 0.00364 -3.05015 D47 -0.96466 0.00070 0.00028 0.00461 0.00489 -0.95977 D48 1.14452 0.00071 0.00021 0.00493 0.00514 1.14966 D49 -1.46679 -0.00143 -0.00061 -0.09453 -0.09515 -1.56194 D50 0.65415 -0.00023 -0.00038 -0.08450 -0.08485 0.56930 D51 2.69669 -0.00049 -0.00122 -0.09030 -0.09153 2.60516 Item Value Threshold Converged? Maximum Force 0.006663 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.336767 0.001800 NO RMS Displacement 0.063467 0.001200 NO Predicted change in Energy=-5.342918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490553 -0.858213 -0.616895 2 1 0 2.567179 -1.840834 -0.154387 3 1 0 2.365407 -0.983398 -1.690655 4 1 0 3.417007 -0.316247 -0.441960 5 6 0 1.324404 -0.072805 -0.038661 6 6 0 0.027568 -0.820061 -0.402617 7 1 0 0.182939 -1.870987 -0.152518 8 1 0 -0.104743 -0.773408 -1.484409 9 6 0 -1.286341 -0.439675 0.261946 10 1 0 -1.161629 -0.221600 1.319406 11 6 0 -2.349338 -1.493966 0.056220 12 1 0 -2.044276 -2.416363 0.544099 13 1 0 -3.297713 -1.175167 0.480274 14 1 0 -2.488710 -1.696628 -1.003936 15 6 0 1.496634 0.077588 1.469088 16 1 0 0.761206 0.764965 1.882920 17 1 0 1.398671 -0.882297 1.976192 18 1 0 2.483822 0.481657 1.680590 19 8 0 1.395470 1.196141 -0.664973 20 8 0 -1.862604 0.775070 -0.320713 21 8 0 -1.464476 1.859841 0.260345 22 1 0 0.686445 1.743301 -0.323705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088729 0.000000 3 H 1.088252 1.770883 0.000000 4 H 1.087496 1.768975 1.763574 0.000000 5 C 1.520237 2.164210 2.154518 2.144971 0.000000 6 C 2.472583 2.748312 2.674175 3.426905 1.540338 7 H 2.562506 2.384431 2.813689 3.600026 2.132924 8 H 2.737760 3.169783 2.487624 3.701137 2.150231 9 C 3.900315 4.121431 4.176547 4.757331 2.653478 10 H 4.182459 4.324117 4.699019 4.906656 2.836696 11 C 4.927658 4.933236 5.053818 5.906432 3.940188 12 H 4.933601 4.699429 5.147118 5.933668 4.144862 13 H 5.899853 5.936570 6.068001 6.831964 4.780007 14 H 5.064168 5.128796 4.954062 6.090876 4.255397 15 C 2.492975 2.731681 3.444478 2.737707 1.524988 16 H 3.445928 3.768600 4.289600 3.691526 2.170604 17 H 2.813696 2.612196 3.793490 3.200242 2.172654 18 H 2.659649 2.961090 3.677730 2.452081 2.146509 19 O 2.328495 3.294968 2.596766 2.534495 1.416877 20 O 4.658895 5.147192 4.779647 5.392584 3.309904 21 O 4.878485 5.488282 5.153485 5.390497 3.406226 22 H 3.179408 4.051154 3.481717 3.422234 1.945889 6 7 8 9 10 6 C 0.000000 7 H 1.091391 0.000000 8 H 1.090851 1.749678 0.000000 9 C 1.520754 2.092658 2.134785 0.000000 10 H 2.176627 2.587450 3.046781 1.086890 0.000000 11 C 2.512839 2.568685 2.816194 1.511230 2.150629 12 H 2.781544 2.396497 3.252066 2.135737 2.489408 13 H 3.458770 3.605486 3.770471 2.152728 2.485214 14 H 2.731595 2.809453 2.601248 2.151298 3.055286 15 C 2.543071 2.855231 3.465796 3.077288 2.679231 16 H 2.876492 3.380183 3.802020 2.875962 2.233417 17 H 2.746367 2.643278 3.774635 3.216184 2.724523 18 H 3.473817 3.766866 4.277040 4.132254 3.730192 19 O 2.450522 3.337681 2.607918 3.275237 3.533624 20 O 2.474651 3.348754 2.615731 1.465324 2.043210 21 O 3.138086 4.099208 3.439046 2.306405 2.354936 22 H 2.647861 3.653204 2.882193 3.000042 3.158484 11 12 13 14 15 11 C 0.000000 12 H 1.087155 0.000000 13 H 1.086678 1.765148 0.000000 14 H 1.088314 1.764073 1.768979 0.000000 15 C 4.388335 4.428707 5.053010 5.014645 0.000000 16 H 4.256182 4.447923 4.712361 4.995531 1.088393 17 H 4.255350 4.032138 4.937567 4.965484 1.090014 18 H 5.468190 5.494889 6.132860 6.056210 1.087449 19 O 4.666946 5.132630 5.381511 4.854881 2.411557 20 O 2.351066 3.311518 2.550400 2.639715 3.869670 21 O 3.474574 4.324651 3.552520 3.911002 3.661374 22 H 4.454236 5.051012 5.003733 4.730479 2.577811 16 17 18 19 20 16 H 0.000000 17 H 1.768766 0.000000 18 H 1.757444 1.767853 0.000000 19 O 2.660819 3.360902 2.682659 0.000000 20 O 3.426437 4.319554 4.794030 3.303159 0.000000 21 O 2.963977 4.319845 4.416508 3.078311 1.293391 22 H 2.414937 3.562380 2.973131 0.958417 2.726743 21 22 21 O 0.000000 22 H 2.231850 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 6 0 2.523016 -0.855003 -0.521079 2 1 0 2.602212 -1.805673 0.003596 3 1 0 2.425321 -1.048615 -1.587504 4 1 0 3.437404 -0.289044 -0.359119 5 6 0 1.332580 -0.053166 -0.020039 6 6 0 0.055321 -0.841435 -0.366280 7 1 0 0.219258 -1.872266 -0.047462 8 1 0 -0.051732 -0.864171 -1.451627 9 6 0 -1.279254 -0.440689 0.242822 10 1 0 -1.182894 -0.155399 1.287166 11 6 0 -2.322279 -1.521933 0.079030 12 1 0 -2.016177 -2.407417 0.630505 13 1 0 -3.284856 -1.191989 0.460410 14 1 0 -2.433443 -1.792236 -0.969305 15 6 0 1.466618 0.193309 1.478918 16 1 0 0.712029 0.893710 1.831951 17 1 0 1.369910 -0.734581 2.042655 18 1 0 2.442759 0.624860 1.687381 19 8 0 1.400955 1.175325 -0.722659 20 8 0 -1.858250 0.726484 -0.427734 21 8 0 -1.489235 1.851270 0.093366 22 1 0 0.676442 1.731690 -0.432656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3136242 1.1286076 0.9314809 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 508.2316214139 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 = 508.2164960302 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.014701 0.002748 -0.012696 Ang= 2.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049632485 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 6 0.000881852 -0.000455269 -0.000496235 2 1 0.000266819 -0.000833188 0.000320400 3 1 0.000104545 -0.000359738 -0.001214551 4 1 0.001051259 0.000427533 -0.000027624 5 6 0.000125643 -0.001622988 0.000695167 6 6 -0.000328478 0.000101918 -0.000007999 7 1 0.000162023 -0.000964546 -0.000049249 8 1 0.000078468 0.000055307 -0.001158290 9 6 -0.001570454 0.000729499 0.000327831 10 1 0.000527739 0.000589421 0.001092693 11 6 -0.000372975 -0.001162189 0.000142128 12 1 0.000020870 -0.001196220 0.000448612 13 1 -0.001080713 0.000235847 0.000345852 14 1 -0.000406151 -0.000396139 -0.001135037 15 6 -0.000066469 0.000424191 0.000366739 16 1 -0.001164258 0.000589031 0.000635869 17 1 -0.000116151 -0.000785829 0.000672146 18 1 0.001080811 0.000298302 0.000459567 19 8 -0.002103829 0.001467635 -0.000911461 20 8 0.000675090 -0.002858542 -0.002422735 21 8 0.004028046 0.003476143 0.001407022 22 1 -0.001793686 0.002239824 0.000509153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028046 RMS 0.001149787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008959614 RMS 0.001847528 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.03D-04 DEPred=-5.34D-04 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.72D-01 DXMaxT set to 2.09D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75316. Iteration 1 RMS(Cart)= 0.04764606 RMS(Int)= 0.00096513 Iteration 2 RMS(Cart)= 0.00125443 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 0.00091 0.00242 0.00000 0.00242 2.05982 R2 2.05650 0.00123 0.00230 0.00000 0.00230 2.05879 R3 2.05507 0.00110 0.00227 0.00000 0.00227 2.05734 R4 2.87283 0.00294 0.00249 0.00000 0.00249 2.87532 R5 2.91082 -0.00055 -0.00311 0.00000 -0.00311 2.90771 R6 2.88181 0.00213 0.00117 0.00000 0.00117 2.88298 R7 2.67751 0.00330 0.00526 0.00000 0.00526 2.68277 R8 2.06243 0.00094 0.00266 0.00000 0.00266 2.06509 R9 2.06141 0.00114 0.00209 0.00000 0.00209 2.06350 R10 2.87381 -0.00163 -0.00120 0.00000 -0.00120 2.87261 R11 2.05392 0.00124 0.00241 0.00000 0.00241 2.05634 R12 2.85581 0.00308 0.00208 0.00000 0.00208 2.85789 R13 2.76906 -0.00093 0.00637 0.00000 0.00637 2.77544 R14 2.05442 0.00122 0.00271 0.00000 0.00271 2.05713 R15 2.05352 0.00115 0.00242 0.00000 0.00242 2.05595 R16 2.05662 0.00123 0.00231 0.00000 0.00231 2.05893 R17 2.05676 0.00140 0.00308 0.00000 0.00308 2.05984 R18 2.05983 0.00101 0.00242 0.00000 0.00242 2.06225 R19 2.05498 0.00118 0.00246 0.00000 0.00246 2.05744 R20 1.81115 0.00279 0.00547 0.00000 0.00547 1.81662 R21 2.44416 0.00479 0.01153 0.00000 0.01153 2.45569 A1 1.90015 -0.00027 0.00012 0.00000 0.00012 1.90027 A2 1.89811 -0.00021 0.00011 0.00000 0.00011 1.89822 A3 1.93766 0.00016 0.00035 0.00000 0.00035 1.93801 A4 1.89021 -0.00030 -0.00034 0.00000 -0.00034 1.88987 A5 1.92465 0.00037 0.00067 0.00000 0.00067 1.92531 A6 1.91223 0.00023 -0.00093 0.00000 -0.00093 1.91130 A7 1.88107 0.00106 0.00610 0.00000 0.00610 1.88717 A8 1.91811 -0.00037 0.00515 0.00000 0.00514 1.92326 A9 1.82977 0.00108 0.00288 0.00000 0.00287 1.83264 A10 1.95685 0.00020 -0.00364 0.00000 -0.00363 1.95323 A11 1.95224 -0.00207 -0.00814 0.00000 -0.00813 1.94410 A12 1.92096 0.00019 -0.00156 0.00000 -0.00154 1.91942 A13 1.86830 0.00304 0.00736 0.00000 0.00734 1.87565 A14 1.89198 0.00215 0.00047 0.00000 0.00050 1.89248 A15 2.09764 -0.00896 -0.01810 0.00000 -0.01809 2.07955 A16 1.86054 -0.00129 0.00400 0.00000 0.00401 1.86454 A17 1.83767 0.00334 0.00788 0.00000 0.00786 1.84553 A18 1.89428 0.00234 0.00084 0.00000 0.00087 1.89516 A19 1.95650 -0.00029 0.00021 0.00000 0.00023 1.95673 A20 1.95383 0.00339 0.00692 0.00000 0.00692 1.96075 A21 1.95343 -0.00648 -0.01107 0.00000 -0.01107 1.94237 A22 1.93171 -0.00111 0.00529 0.00000 0.00529 1.93700 A23 1.83968 0.00084 -0.00274 0.00000 -0.00273 1.83695 A24 1.82098 0.00364 0.00062 0.00000 0.00061 1.82159 A25 1.91075 0.00046 -0.00047 0.00000 -0.00047 1.91028 A26 1.93487 0.00004 -0.00139 0.00000 -0.00139 1.93349 A27 1.93115 0.00032 0.00126 0.00000 0.00126 1.93241 A28 1.89513 -0.00025 0.00018 0.00000 0.00018 1.89531 A29 1.89135 -0.00033 0.00053 0.00000 0.00053 1.89188 A30 1.89969 -0.00026 -0.00008 0.00000 -0.00008 1.89961 A31 1.94110 -0.00003 0.00017 0.00000 0.00017 1.94127 A32 1.94225 0.00019 -0.00011 0.00000 -0.00011 1.94214 A33 1.90865 0.00033 0.00035 0.00000 0.00035 1.90900 A34 1.89498 -0.00025 -0.00127 0.00000 -0.00127 1.89371 A35 1.88051 0.00000 0.00082 0.00000 0.00082 1.88132 A36 1.89475 -0.00026 0.00007 0.00000 0.00007 1.89482 A37 1.89314 0.00154 -0.00588 0.00000 -0.00588 1.88726 A38 1.97751 -0.00307 -0.01186 0.00000 -0.01186 1.96565 D1 -1.11943 -0.00073 -0.00048 0.00000 -0.00048 -1.11991 D2 1.01776 -0.00004 0.00213 0.00000 0.00213 1.01989 D3 3.08161 0.00059 0.00448 0.00000 0.00449 3.08610 D4 0.98808 -0.00072 0.00035 0.00000 0.00035 0.98843 D5 3.12527 -0.00003 0.00296 0.00000 0.00296 3.12823 D6 -1.09406 0.00060 0.00531 0.00000 0.00532 -1.08875 D7 3.06698 -0.00072 -0.00024 0.00000 -0.00024 3.06674 D8 -1.07901 -0.00003 0.00237 0.00000 0.00237 -1.07664 D9 0.98484 0.00060 0.00472 0.00000 0.00472 0.98956 D10 0.83801 0.00053 0.04737 0.00000 0.04736 0.88537 D11 -1.16287 -0.00056 0.03870 0.00000 0.03869 -1.12417 D12 2.92946 0.00144 0.05162 0.00000 0.05162 2.98108 D13 -1.27515 0.00016 0.03914 0.00000 0.03913 -1.23602 D14 3.00716 -0.00093 0.03047 0.00000 0.03046 3.03762 D15 0.81630 0.00107 0.04339 0.00000 0.04339 0.85969 D16 2.84044 0.00134 0.05000 0.00000 0.05000 2.89044 D17 0.83956 0.00025 0.04133 0.00000 0.04133 0.88089 D18 -1.35130 0.00226 0.05425 0.00000 0.05426 -1.29704 D19 2.98655 0.00016 0.01875 0.00000 0.01875 3.00530 D20 -1.18141 -0.00005 0.01717 0.00000 0.01717 -1.16424 D21 0.91177 -0.00003 0.01741 0.00000 0.01741 0.92918 D22 -1.20497 0.00138 0.02756 0.00000 0.02756 -1.17741 D23 0.91026 0.00117 0.02598 0.00000 0.02598 0.93624 D24 3.00343 0.00119 0.02622 0.00000 0.02622 3.02965 D25 0.97994 -0.00103 0.01321 0.00000 0.01321 0.99315 D26 3.09517 -0.00124 0.01163 0.00000 0.01163 3.10680 D27 -1.09485 -0.00122 0.01187 0.00000 0.01188 -1.08297 D28 -3.12459 0.00021 -0.02028 0.00000 -0.02028 3.13831 D29 1.12488 -0.00065 -0.02512 0.00000 -0.02512 1.09975 D30 -1.06267 0.00047 -0.01340 0.00000 -0.01340 -1.07607 D31 -0.69917 0.00002 -0.01682 0.00000 -0.01682 -0.71599 D32 -2.88198 -0.00093 -0.02953 0.00000 -0.02954 -2.91152 D33 1.36375 -0.00350 -0.02753 0.00000 -0.02754 1.33621 D34 1.40750 0.00093 -0.01255 0.00000 -0.01255 1.39495 D35 -0.77531 -0.00002 -0.02527 0.00000 -0.02526 -0.80057 D36 -2.81277 -0.00259 -0.02326 0.00000 -0.02326 -2.83603 D37 -2.88895 0.00213 -0.00368 0.00000 -0.00368 -2.89263 D38 1.21142 0.00118 -0.01640 0.00000 -0.01639 1.19503 D39 -0.82603 -0.00139 -0.01439 0.00000 -0.01440 -0.84043 D40 1.11722 0.00171 0.00650 0.00000 0.00650 1.12371 D41 -3.07559 0.00172 0.00556 0.00000 0.00555 -3.07004 D42 -0.96616 0.00163 0.00537 0.00000 0.00536 -0.96080 D43 -1.07923 0.00037 -0.00327 0.00000 -0.00326 -1.08249 D44 1.01114 0.00038 -0.00421 0.00000 -0.00421 1.00694 D45 3.12058 0.00029 -0.00440 0.00000 -0.00439 3.11618 D46 -3.05015 -0.00199 -0.00274 0.00000 -0.00274 -3.05289 D47 -0.95977 -0.00198 -0.00368 0.00000 -0.00368 -0.96346 D48 1.14966 -0.00208 -0.00387 0.00000 -0.00387 1.14579 D49 -1.56194 0.00394 0.07166 0.00000 0.07167 -1.49028 D50 0.56930 0.00038 0.06391 0.00000 0.06390 0.63320 D51 2.60516 0.00108 0.06894 0.00000 0.06894 2.67410 Item Value Threshold Converged? Maximum Force 0.008960 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.253651 0.001800 NO RMS Displacement 0.047766 0.001200 NO Predicted change in Energy=-8.316663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497542 -0.829013 -0.631839 2 1 0 2.605423 -1.816814 -0.183811 3 1 0 2.365854 -0.942254 -1.707372 4 1 0 3.411447 -0.263692 -0.457324 5 6 0 1.315732 -0.082635 -0.030692 6 6 0 0.031850 -0.851649 -0.388234 7 1 0 0.188079 -1.897296 -0.111787 8 1 0 -0.094817 -0.826820 -1.472535 9 6 0 -1.280413 -0.444745 0.262270 10 1 0 -1.158637 -0.208823 1.317552 11 6 0 -2.366783 -1.477242 0.060054 12 1 0 -2.087471 -2.400807 0.564073 13 1 0 -3.311612 -1.129207 0.472157 14 1 0 -2.502677 -1.691318 -0.999566 15 6 0 1.493780 0.057809 1.477965 16 1 0 0.729540 0.705959 1.906903 17 1 0 1.443499 -0.912588 1.974678 18 1 0 2.464435 0.504409 1.687137 19 8 0 1.339780 1.197899 -0.643143 20 8 0 -1.821144 0.777384 -0.346895 21 8 0 -1.330249 1.858521 0.181165 22 1 0 0.604314 1.709838 -0.295103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090008 0.000000 3 H 1.089466 1.772988 0.000000 4 H 1.088699 1.771065 1.765313 0.000000 5 C 1.521556 2.166592 2.157072 2.146350 0.000000 6 C 2.477800 2.756194 2.682519 3.431056 1.538692 7 H 2.597172 2.419755 2.863687 3.630173 2.138030 8 H 2.725271 3.151538 2.474545 3.693461 2.149970 9 C 3.901287 4.145030 4.173999 4.750173 2.637597 10 H 4.189559 4.359801 4.702140 4.902944 2.820671 11 C 4.955863 4.989750 5.080143 5.926915 3.938792 12 H 4.992302 4.787862 5.207585 5.987371 4.160463 13 H 5.920743 5.992862 6.084317 6.841971 4.770795 14 H 5.087336 5.174349 4.976412 6.108110 4.255212 15 C 2.499053 2.740704 3.450654 2.743384 1.525605 16 H 3.453575 3.775500 4.296174 3.704378 2.172504 17 H 2.812814 2.612808 3.795934 3.195078 2.174087 18 H 2.675212 2.984694 3.691239 2.466886 2.148273 19 O 2.334290 3.301715 2.601089 2.542161 1.419662 20 O 4.616574 5.133318 4.726416 5.336295 3.267967 21 O 4.747189 5.397296 5.007204 5.234037 3.288493 22 H 3.184881 4.056365 3.482976 3.435278 1.946532 6 7 8 9 10 6 C 0.000000 7 H 1.092798 0.000000 8 H 1.091957 1.754305 0.000000 9 C 1.520119 2.099117 2.135689 0.000000 10 H 2.177198 2.589902 3.049298 1.088167 0.000000 11 C 2.519081 2.594859 2.816684 1.512330 2.156340 12 H 2.792543 2.426610 3.255131 2.137430 2.497049 13 H 3.463531 3.630260 3.771079 2.153674 2.489397 14 H 2.739087 2.840906 2.601701 2.154090 3.061580 15 C 2.539105 2.838063 3.465784 3.070280 2.670607 16 H 2.860170 3.338446 3.801260 2.840571 2.179306 17 H 2.753147 2.626607 3.775851 3.251294 2.774565 18 H 3.473259 3.766446 4.278489 4.117648 3.711057 19 O 2.444648 3.344994 2.616380 3.222338 3.473511 20 O 2.467599 3.353530 2.611655 1.468697 2.044971 21 O 3.086188 4.061687 3.387045 2.305232 2.365320 22 H 2.626330 3.635695 2.882666 2.916349 3.064297 11 12 13 14 15 11 C 0.000000 12 H 1.088587 0.000000 13 H 1.087961 1.767466 0.000000 14 H 1.089537 1.766560 1.770964 0.000000 15 C 4.389852 4.439070 5.050985 5.016899 0.000000 16 H 4.214787 4.403491 4.664465 4.964043 1.090023 17 H 4.301495 4.083178 4.991550 5.002484 1.091294 18 H 5.469461 5.515560 6.124345 6.059026 1.088750 19 O 4.624875 5.114108 5.319282 4.820694 2.413010 20 O 2.355136 3.316879 2.554883 2.642907 3.851834 21 O 3.495195 4.343026 3.596803 3.920468 3.591573 22 H 4.371617 4.988115 4.897279 4.660207 2.581496 16 17 18 19 20 16 H 0.000000 17 H 1.770318 0.000000 18 H 1.760335 1.769992 0.000000 19 O 2.667795 3.364208 2.678802 0.000000 20 O 3.404512 4.347827 4.751631 3.202505 0.000000 21 O 2.923920 4.311545 4.301303 2.871404 1.299493 22 H 2.423280 3.568369 2.973615 0.961314 2.599039 21 22 21 O 0.000000 22 H 1.997868 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 6 0 2.503121 -0.844656 -0.574656 2 1 0 2.604575 -1.816278 -0.091153 3 1 0 2.387947 -0.995126 -1.647517 4 1 0 3.413998 -0.272753 -0.405854 5 6 0 1.311923 -0.079099 -0.017785 6 6 0 0.034001 -0.861259 -0.368092 7 1 0 0.186449 -1.896576 -0.053310 8 1 0 -0.076079 -0.874040 -1.454411 9 6 0 -1.288237 -0.433395 0.247844 10 1 0 -1.182720 -0.161027 1.296075 11 6 0 -2.370928 -1.473320 0.064876 12 1 0 -2.098947 -2.378643 0.604727 13 1 0 -3.322104 -1.112171 0.450227 14 1 0 -2.490506 -1.724019 -0.988661 15 6 0 1.466814 0.113570 1.487657 16 1 0 0.695815 0.775413 1.882213 17 1 0 1.409374 -0.839130 2.016794 18 1 0 2.433958 0.568077 1.696063 19 8 0 1.344766 1.179527 -0.673699 20 8 0 -1.820133 0.766425 -0.411391 21 8 0 -1.337852 1.865643 0.086413 22 1 0 0.603835 1.702472 -0.354835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3202470 1.1540905 0.9499951 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 510.4730299718 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 = 510.4579225274 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003767 0.000679 -0.003228 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.010932 -0.002071 0.009470 Ang= -1.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050449452 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 6 0.000627540 -0.000321366 0.000043477 2 1 0.000175877 -0.000183989 0.000009181 3 1 0.000074691 -0.000142730 -0.000339252 4 1 0.000400480 0.000003138 -0.000108686 5 6 0.000678189 0.000684716 -0.000885153 6 6 -0.000173200 -0.000712577 0.000316377 7 1 -0.000024291 -0.000170483 -0.000191642 8 1 -0.000045547 -0.000134784 -0.000332133 9 6 -0.002463299 0.000936923 -0.001696657 10 1 0.000013581 -0.000224866 0.000143298 11 6 -0.000252408 -0.000842862 0.000493849 12 1 -0.000189788 -0.000327438 0.000021634 13 1 -0.000423755 -0.000139888 0.000039643 14 1 -0.000143074 -0.000171623 -0.000286672 15 6 0.000418775 0.000147746 0.001054633 16 1 0.000198430 0.000132901 0.000145963 17 1 0.000018259 -0.000163200 0.000303720 18 1 0.000250168 0.000012926 0.000263150 19 8 -0.001188881 0.000007317 0.000200828 20 8 0.002651761 0.001169036 0.002606694 21 8 -0.000997350 -0.000713857 -0.001653009 22 1 0.000393842 0.001154959 -0.000149242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651761 RMS 0.000767212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902527 RMS 0.000626395 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00270 0.00323 0.00343 0.00443 Eigenvalues --- 0.00934 0.01231 0.03115 0.04050 0.04564 Eigenvalues --- 0.04764 0.04990 0.05399 0.05536 0.05617 Eigenvalues --- 0.05631 0.05711 0.05778 0.05897 0.06794 Eigenvalues --- 0.08224 0.09346 0.12920 0.15576 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16113 0.16253 Eigenvalues --- 0.17446 0.19609 0.24068 0.27317 0.28375 Eigenvalues --- 0.28796 0.29456 0.30609 0.32082 0.33813 Eigenvalues --- 0.33930 0.33975 0.34117 0.34122 0.34162 Eigenvalues --- 0.34190 0.34221 0.34242 0.34271 0.34427 Eigenvalues --- 0.34724 0.40709 0.51092 0.52151 0.56720 RFO step: Lambda=-2.99977463D-04 EMin= 2.48952828D-03 Quartic linear search produced a step of -0.02958. Iteration 1 RMS(Cart)= 0.02808827 RMS(Int)= 0.00025048 Iteration 2 RMS(Cart)= 0.00038445 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 0.00019 0.00002 -0.00093 -0.00091 2.05891 R2 2.05879 0.00034 0.00002 -0.00048 -0.00046 2.05833 R3 2.05734 0.00032 0.00002 -0.00054 -0.00051 2.05683 R4 2.87532 0.00147 0.00002 0.00259 0.00262 2.87794 R5 2.90771 0.00250 -0.00003 0.00782 0.00779 2.91550 R6 2.88298 0.00186 0.00001 0.00423 0.00424 2.88722 R7 2.68277 0.00101 0.00005 -0.00091 -0.00086 2.68191 R8 2.06509 0.00011 0.00003 -0.00122 -0.00119 2.06390 R9 2.06350 0.00033 0.00002 -0.00039 -0.00037 2.06313 R10 2.87261 0.00133 -0.00001 0.00317 0.00316 2.87577 R11 2.05634 0.00009 0.00002 -0.00106 -0.00104 2.05530 R12 2.85789 0.00170 0.00002 0.00331 0.00333 2.86122 R13 2.77544 -0.00063 0.00006 -0.00547 -0.00540 2.77003 R14 2.05713 0.00024 0.00003 -0.00094 -0.00092 2.05622 R15 2.05595 0.00034 0.00002 -0.00059 -0.00056 2.05538 R16 2.05893 0.00033 0.00002 -0.00051 -0.00049 2.05843 R17 2.05984 0.00000 0.00003 -0.00162 -0.00159 2.05825 R18 2.06225 0.00028 0.00002 -0.00072 -0.00069 2.06156 R19 2.05744 0.00028 0.00002 -0.00072 -0.00069 2.05674 R20 1.81662 0.00026 0.00005 -0.00263 -0.00258 1.81404 R21 2.45569 -0.00164 0.00011 -0.00835 -0.00824 2.44744 A1 1.90027 -0.00016 0.00000 -0.00102 -0.00102 1.89924 A2 1.89822 -0.00022 0.00000 -0.00102 -0.00102 1.89720 A3 1.93801 0.00014 0.00000 0.00044 0.00044 1.93845 A4 1.88987 -0.00021 0.00000 -0.00077 -0.00077 1.88910 A5 1.92531 0.00012 0.00001 0.00023 0.00024 1.92555 A6 1.91130 0.00031 -0.00001 0.00208 0.00207 1.91337 A7 1.88717 -0.00027 0.00006 -0.00398 -0.00391 1.88325 A8 1.92326 -0.00045 0.00005 -0.00484 -0.00478 1.91847 A9 1.83264 0.00031 0.00003 -0.00034 -0.00031 1.83233 A10 1.95323 0.00075 -0.00004 0.00610 0.00605 1.95927 A11 1.94410 -0.00022 -0.00008 0.00234 0.00225 1.94635 A12 1.91942 -0.00017 -0.00002 0.00009 0.00005 1.91947 A13 1.87565 -0.00025 0.00007 0.00040 0.00043 1.87607 A14 1.89248 -0.00043 0.00000 -0.00450 -0.00448 1.88800 A15 2.07955 0.00129 -0.00018 0.01139 0.01120 2.09075 A16 1.86454 0.00007 0.00004 -0.00372 -0.00369 1.86085 A17 1.84553 -0.00018 0.00008 0.00081 0.00084 1.84637 A18 1.89516 -0.00059 0.00001 -0.00557 -0.00555 1.88961 A19 1.95673 0.00000 0.00000 -0.00302 -0.00303 1.95370 A20 1.96075 0.00033 0.00007 -0.00019 -0.00013 1.96062 A21 1.94237 -0.00093 -0.00011 -0.00067 -0.00079 1.94158 A22 1.93700 -0.00034 0.00005 -0.00315 -0.00311 1.93389 A23 1.83695 0.00009 -0.00003 0.00091 0.00089 1.83784 A24 1.82159 0.00086 0.00001 0.00687 0.00688 1.82847 A25 1.91028 0.00033 0.00000 0.00197 0.00196 1.91224 A26 1.93349 0.00033 -0.00001 0.00233 0.00231 1.93580 A27 1.93241 0.00008 0.00001 -0.00042 -0.00041 1.93200 A28 1.89531 -0.00030 0.00000 -0.00130 -0.00130 1.89401 A29 1.89188 -0.00023 0.00001 -0.00152 -0.00152 1.89036 A30 1.89961 -0.00023 0.00000 -0.00117 -0.00117 1.89844 A31 1.94127 0.00020 0.00000 0.00081 0.00081 1.94208 A32 1.94214 0.00021 0.00000 0.00111 0.00111 1.94325 A33 1.90900 0.00019 0.00000 0.00055 0.00056 1.90956 A34 1.89371 -0.00015 -0.00001 0.00037 0.00035 1.89406 A35 1.88132 -0.00023 0.00001 -0.00162 -0.00161 1.87972 A36 1.89482 -0.00024 0.00000 -0.00137 -0.00137 1.89345 A37 1.88726 0.00197 -0.00006 0.01262 0.01257 1.89982 A38 1.96565 0.00290 -0.00011 0.01395 0.01384 1.97949 D1 -1.11991 -0.00024 0.00000 -0.00752 -0.00753 -1.12744 D2 1.01989 0.00023 0.00002 -0.00559 -0.00556 1.01433 D3 3.08610 -0.00002 0.00004 -0.00811 -0.00807 3.07803 D4 0.98843 -0.00027 0.00000 -0.00837 -0.00837 0.98006 D5 3.12823 0.00020 0.00003 -0.00643 -0.00640 3.12183 D6 -1.08875 -0.00005 0.00005 -0.00896 -0.00891 -1.09766 D7 3.06674 -0.00026 0.00000 -0.00788 -0.00789 3.05885 D8 -1.07664 0.00021 0.00002 -0.00594 -0.00592 -1.08256 D9 0.98956 -0.00004 0.00005 -0.00847 -0.00843 0.98114 D10 0.88537 -0.00021 0.00046 0.02837 0.02883 0.91420 D11 -1.12417 0.00005 0.00038 0.03478 0.03516 -1.08902 D12 2.98108 0.00024 0.00050 0.03761 0.03811 3.01919 D13 -1.23602 0.00006 0.00038 0.03325 0.03364 -1.20238 D14 3.03762 0.00032 0.00030 0.03967 0.03997 3.07758 D15 0.85969 0.00050 0.00042 0.04249 0.04292 0.90261 D16 2.89044 -0.00012 0.00048 0.02691 0.02738 2.91782 D17 0.88089 0.00014 0.00040 0.03332 0.03371 0.91460 D18 -1.29704 0.00033 0.00053 0.03614 0.03667 -1.26037 D19 3.00530 -0.00005 0.00018 -0.02672 -0.02653 2.97877 D20 -1.16424 0.00003 0.00017 -0.02493 -0.02475 -1.18899 D21 0.92918 -0.00001 0.00017 -0.02557 -0.02540 0.90378 D22 -1.17741 -0.00020 0.00027 -0.03102 -0.03076 -1.20817 D23 0.93624 -0.00012 0.00025 -0.02923 -0.02898 0.90726 D24 3.02965 -0.00016 0.00025 -0.02987 -0.02962 3.00003 D25 0.99315 -0.00007 0.00013 -0.02357 -0.02344 0.96972 D26 3.10680 0.00002 0.00011 -0.02177 -0.02166 3.08514 D27 -1.08297 -0.00002 0.00012 -0.02242 -0.02230 -1.10527 D28 3.13831 0.00036 -0.00020 0.02820 0.02801 -3.11687 D29 1.09975 0.00061 -0.00024 0.03195 0.03170 1.13145 D30 -1.07607 -0.00008 -0.00013 0.02236 0.02223 -1.05384 D31 -0.71599 -0.00011 -0.00016 -0.01523 -0.01540 -0.73139 D32 -2.91152 0.00008 -0.00029 -0.00842 -0.00872 -2.92023 D33 1.33621 -0.00061 -0.00027 -0.01649 -0.01677 1.31944 D34 1.39495 0.00028 -0.00012 -0.00648 -0.00659 1.38836 D35 -0.80057 0.00046 -0.00025 0.00033 0.00009 -0.80048 D36 -2.83603 -0.00022 -0.00023 -0.00775 -0.00796 -2.84399 D37 -2.89263 0.00000 -0.00004 -0.01294 -0.01297 -2.90560 D38 1.19503 0.00019 -0.00016 -0.00613 -0.00628 1.18875 D39 -0.84043 -0.00050 -0.00014 -0.01420 -0.01434 -0.85477 D40 1.12371 0.00011 0.00006 -0.00311 -0.00305 1.12066 D41 -3.07004 0.00015 0.00005 -0.00201 -0.00196 -3.07200 D42 -0.96080 0.00014 0.00005 -0.00222 -0.00217 -0.96296 D43 -1.08249 0.00012 -0.00003 0.00357 0.00353 -1.07896 D44 1.00694 0.00016 -0.00004 0.00467 0.00463 1.01157 D45 3.11618 0.00014 -0.00004 0.00447 0.00442 3.12060 D46 -3.05289 -0.00029 -0.00003 0.00030 0.00028 -3.05261 D47 -0.96346 -0.00024 -0.00004 0.00140 0.00137 -0.96209 D48 1.14579 -0.00026 -0.00004 0.00120 0.00116 1.14695 D49 -1.49028 0.00058 0.00069 0.02487 0.02557 -1.46470 D50 0.63320 0.00012 0.00062 0.02141 0.02202 0.65522 D51 2.67410 0.00015 0.00067 0.02126 0.02193 2.69602 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.112391 0.001800 NO RMS Displacement 0.028079 0.001200 NO Predicted change in Energy=-1.525963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491216 -0.817655 -0.642454 2 1 0 2.613804 -1.804774 -0.197889 3 1 0 2.340973 -0.931647 -1.715225 4 1 0 3.405288 -0.248097 -0.485140 5 6 0 1.314416 -0.078848 -0.019028 6 6 0 0.028060 -0.856085 -0.367564 7 1 0 0.183230 -1.896392 -0.073429 8 1 0 -0.088379 -0.852557 -1.453093 9 6 0 -1.297327 -0.442835 0.255675 10 1 0 -1.191692 -0.197795 1.310050 11 6 0 -2.378507 -1.482845 0.050981 12 1 0 -2.105409 -2.399347 0.570026 13 1 0 -3.331409 -1.134604 0.443048 14 1 0 -2.497375 -1.711385 -1.007396 15 6 0 1.521327 0.051141 1.489155 16 1 0 0.780240 0.713855 1.934026 17 1 0 1.459476 -0.919407 1.983457 18 1 0 2.504342 0.475701 1.684108 19 8 0 1.326195 1.205588 -0.622543 20 8 0 -1.823939 0.772157 -0.372936 21 8 0 -1.330750 1.862787 0.121690 22 1 0 0.613696 1.729956 -0.249869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089527 0.000000 3 H 1.089222 1.771749 0.000000 4 H 1.088426 1.769803 1.764402 0.000000 5 C 1.522942 2.167768 2.158279 2.148872 0.000000 6 C 2.478745 2.759505 2.677959 3.433531 1.542817 7 H 2.610414 2.435483 2.877861 3.642532 2.141496 8 H 2.704194 3.127946 2.444732 3.675325 2.150116 9 C 3.911544 4.166238 4.166606 4.764589 2.651254 10 H 4.214298 4.397507 4.708561 4.935328 2.839221 11 C 4.963621 5.008867 5.069200 5.938376 3.951429 12 H 5.010072 4.818110 5.210262 6.009079 4.174554 13 H 5.931419 6.017099 6.072499 6.857879 4.786629 14 H 5.081139 5.175729 4.951629 6.103720 4.262839 15 C 2.497848 2.735698 3.450469 2.745303 1.527850 16 H 3.451263 3.774985 4.296580 3.697106 2.174430 17 H 2.823163 2.621949 3.802293 3.214158 2.176586 18 H 2.661923 2.958794 3.682768 2.457890 2.150377 19 O 2.334777 3.301598 2.606051 2.540612 1.419207 20 O 4.606594 5.134664 4.695868 5.329008 3.270892 21 O 4.730339 5.395613 4.966353 5.220549 3.284304 22 H 3.188969 4.061705 3.494979 3.429436 1.953476 6 7 8 9 10 6 C 0.000000 7 H 1.092168 0.000000 8 H 1.091762 1.751238 0.000000 9 C 1.521792 2.100757 2.132913 0.000000 10 H 2.176128 2.586437 3.046470 1.087617 0.000000 11 C 2.521820 2.597883 2.811439 1.514091 2.155258 12 H 2.795072 2.429993 3.248689 2.140035 2.495866 13 H 3.467088 3.633146 3.767247 2.156651 2.491524 14 H 2.742034 2.844673 2.596054 2.155153 3.060445 15 C 2.549570 2.832853 3.473420 3.116135 2.730297 16 H 2.885793 3.346593 3.831544 2.910512 2.260303 17 H 2.753227 2.610380 3.769642 3.288208 2.828939 18 H 3.480658 3.755439 4.281180 4.163750 3.775472 19 O 2.449625 3.351145 2.631881 3.220471 3.470469 20 O 2.465989 3.352548 2.611246 1.465837 2.042789 21 O 3.078636 4.057293 3.375874 2.309754 2.382758 22 H 2.654134 3.656068 2.934285 2.937449 3.067409 11 12 13 14 15 11 C 0.000000 12 H 1.088102 0.000000 13 H 1.087662 1.766005 0.000000 14 H 1.089276 1.764990 1.769767 0.000000 15 C 4.430594 4.472461 5.103859 5.048687 0.000000 16 H 4.283577 4.458643 4.748207 5.027576 1.089179 17 H 4.333825 4.110525 5.037038 5.022858 1.090928 18 H 5.508650 5.545890 6.179750 6.086437 1.088382 19 O 4.626676 5.117977 5.320269 4.824577 2.414558 20 O 2.360568 3.320668 2.563988 2.650290 3.895902 21 O 3.506572 4.355099 3.618047 3.925628 3.645047 22 H 4.400668 5.011677 4.924398 4.700579 2.581941 16 17 18 19 20 16 H 0.000000 17 H 1.769562 0.000000 18 H 1.758325 1.768525 0.000000 19 O 2.660059 3.365205 2.690986 0.000000 20 O 3.479544 4.381186 4.801389 3.189594 0.000000 21 O 3.010130 4.357997 4.367275 2.836397 1.295131 22 H 2.414456 3.566821 2.981269 0.959949 2.621944 21 22 21 O 0.000000 22 H 1.984080 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 6 0 2.488300 -0.836794 -0.622810 2 1 0 2.604629 -1.816624 -0.160781 3 1 0 2.341913 -0.968624 -1.694069 4 1 0 3.404280 -0.268663 -0.471553 5 6 0 1.312312 -0.082123 -0.017106 6 6 0 0.023898 -0.859550 -0.357517 7 1 0 0.173181 -1.895301 -0.044842 8 1 0 -0.088104 -0.874249 -1.443419 9 6 0 -1.302140 -0.429729 0.252999 10 1 0 -1.199696 -0.166991 1.303420 11 6 0 -2.387153 -1.468314 0.061790 12 1 0 -2.120301 -2.376919 0.597694 13 1 0 -3.340064 -1.109134 0.443837 14 1 0 -2.502740 -1.714565 -0.992971 15 6 0 1.513666 0.072969 1.489456 16 1 0 0.773767 0.746545 1.919753 17 1 0 1.445432 -0.888616 2.000163 18 1 0 2.497782 0.496469 1.681133 19 8 0 1.332334 1.191637 -0.642630 20 8 0 -1.820711 0.776551 -0.398653 21 8 0 -1.324631 1.873362 0.079130 22 1 0 0.620693 1.725515 -0.282015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3133178 1.1495781 0.9459489 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 509.9057705321 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 = 509.8907149765 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006301 -0.003639 0.002211 Ang= -0.87 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) = -462.050483594 A.U. after 15 cycles NFock= 15 Conv=0.92D-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 6 -0.000027804 -0.000206159 -0.000212501 2 1 0.000044386 -0.000510819 0.000183864 3 1 0.000086165 -0.000110019 -0.000522571 4 1 0.000326008 0.000281007 0.000094033 5 6 -0.000105669 0.000622249 -0.000202564 6 6 0.000376570 0.000093748 -0.000115051 7 1 0.000240278 -0.000466210 0.000177921 8 1 -0.000032350 0.000061942 -0.000606546 9 6 0.000516268 0.000902414 0.000224698 10 1 0.000338455 0.000214569 0.001091928 11 6 0.000148935 0.000343789 -0.000242696 12 1 0.000213496 -0.000343511 0.000294635 13 1 -0.000473291 0.000206434 0.000165634 14 1 -0.000136642 -0.000138309 -0.000523668 15 6 -0.000515015 -0.000326078 -0.000147083 16 1 -0.000898865 0.000268404 0.000320673 17 1 -0.000024153 -0.000355174 0.000275469 18 1 0.000441424 0.000260940 0.000144696 19 8 0.001341629 -0.000859296 -0.000943251 20 8 -0.001151318 -0.001533291 -0.001087440 21 8 0.000618002 0.001156221 0.001069924 22 1 -0.001326510 0.000437148 0.000559895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533291 RMS 0.000563699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760064 RMS 0.000463523 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 3 2 4 5 DE= -3.41D-05 DEPred=-1.53D-04 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.55D-01 DXMaxT set to 2.09D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00254 0.00313 0.00331 0.00351 0.00443 Eigenvalues --- 0.00983 0.01256 0.03205 0.04032 0.04564 Eigenvalues --- 0.04723 0.04983 0.05393 0.05533 0.05606 Eigenvalues --- 0.05627 0.05697 0.05762 0.05964 0.06888 Eigenvalues --- 0.08115 0.09462 0.12995 0.15538 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16031 0.16084 0.16738 Eigenvalues --- 0.18814 0.20816 0.23587 0.27297 0.28661 Eigenvalues --- 0.28746 0.29322 0.30033 0.32129 0.33817 Eigenvalues --- 0.33932 0.33972 0.34116 0.34159 0.34166 Eigenvalues --- 0.34199 0.34222 0.34245 0.34272 0.34479 Eigenvalues --- 0.35965 0.40993 0.43814 0.52700 0.56426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.77211493D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56773 0.43227 Iteration 1 RMS(Cart)= 0.02952547 RMS(Int)= 0.00024271 Iteration 2 RMS(Cart)= 0.00038814 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00054 0.00039 0.00073 0.00113 2.06003 R2 2.05833 0.00051 0.00020 0.00094 0.00114 2.05947 R3 2.05683 0.00043 0.00022 0.00078 0.00100 2.05783 R4 2.87794 0.00078 -0.00113 0.00351 0.00238 2.88032 R5 2.91550 -0.00090 -0.00337 0.00276 -0.00060 2.91490 R6 2.88722 0.00044 -0.00183 0.00373 0.00189 2.88911 R7 2.68191 -0.00022 0.00037 0.00020 0.00057 2.68248 R8 2.06390 0.00053 0.00051 0.00058 0.00110 2.06499 R9 2.06313 0.00061 0.00016 0.00110 0.00126 2.06439 R10 2.87577 0.00056 -0.00137 0.00294 0.00157 2.87735 R11 2.05530 0.00114 0.00045 0.00152 0.00197 2.05727 R12 2.86122 0.00017 -0.00144 0.00277 0.00134 2.86255 R13 2.77003 -0.00011 0.00234 -0.00222 0.00011 2.77014 R14 2.05622 0.00048 0.00040 0.00068 0.00108 2.05729 R15 2.05538 0.00054 0.00024 0.00094 0.00118 2.05657 R16 2.05843 0.00055 0.00021 0.00098 0.00119 2.05962 R17 2.05825 0.00091 0.00069 0.00096 0.00164 2.05990 R18 2.06156 0.00044 0.00030 0.00072 0.00102 2.06257 R19 2.05674 0.00053 0.00030 0.00084 0.00114 2.05789 R20 1.81404 0.00144 0.00112 0.00087 0.00199 1.81603 R21 2.44744 0.00162 0.00356 -0.00159 0.00198 2.44942 A1 1.89924 -0.00010 0.00044 -0.00080 -0.00036 1.89889 A2 1.89720 0.00005 0.00044 -0.00061 -0.00016 1.89703 A3 1.93845 0.00000 -0.00019 0.00035 0.00016 1.93861 A4 1.88910 -0.00006 0.00033 -0.00075 -0.00041 1.88868 A5 1.92555 0.00026 -0.00010 0.00118 0.00108 1.92663 A6 1.91337 -0.00015 -0.00090 0.00056 -0.00034 1.91303 A7 1.88325 0.00052 0.00169 0.00042 0.00211 1.88536 A8 1.91847 0.00051 0.00207 0.00055 0.00261 1.92109 A9 1.83233 -0.00030 0.00014 0.00119 0.00132 1.83365 A10 1.95927 -0.00111 -0.00261 -0.00173 -0.00434 1.95493 A11 1.94635 0.00003 -0.00097 -0.00110 -0.00208 1.94428 A12 1.91947 0.00042 -0.00002 0.00089 0.00087 1.92034 A13 1.87607 0.00044 -0.00018 0.00078 0.00061 1.87669 A14 1.88800 0.00045 0.00193 -0.00083 0.00110 1.88911 A15 2.09075 -0.00176 -0.00484 -0.00037 -0.00521 2.08554 A16 1.86085 -0.00020 0.00160 -0.00064 0.00095 1.86180 A17 1.84637 0.00037 -0.00037 0.00095 0.00060 1.84697 A18 1.88961 0.00081 0.00240 0.00010 0.00249 1.89210 A19 1.95370 -0.00018 0.00131 -0.00241 -0.00110 1.95260 A20 1.96062 -0.00016 0.00006 0.00052 0.00059 1.96121 A21 1.94158 0.00060 0.00034 -0.00006 0.00029 1.94187 A22 1.93389 0.00024 0.00134 -0.00072 0.00063 1.93452 A23 1.83784 -0.00006 -0.00038 0.00009 -0.00030 1.83754 A24 1.82847 -0.00043 -0.00297 0.00289 -0.00008 1.82839 A25 1.91224 -0.00019 -0.00085 0.00047 -0.00037 1.91187 A26 1.93580 -0.00003 -0.00100 0.00107 0.00007 1.93587 A27 1.93200 0.00015 0.00018 0.00053 0.00071 1.93270 A28 1.89401 0.00008 0.00056 -0.00067 -0.00011 1.89391 A29 1.89036 0.00005 0.00066 -0.00061 0.00005 1.89041 A30 1.89844 -0.00005 0.00051 -0.00086 -0.00036 1.89808 A31 1.94208 -0.00023 -0.00035 -0.00036 -0.00071 1.94137 A32 1.94325 0.00010 -0.00048 0.00081 0.00033 1.94358 A33 1.90956 0.00014 -0.00024 0.00126 0.00102 1.91058 A34 1.89406 -0.00008 -0.00015 -0.00100 -0.00116 1.89291 A35 1.87972 0.00012 0.00070 -0.00009 0.00060 1.88032 A36 1.89345 -0.00005 0.00059 -0.00067 -0.00008 1.89337 A37 1.89982 -0.00061 -0.00543 0.00479 -0.00065 1.89918 A38 1.97949 -0.00097 -0.00598 0.00465 -0.00133 1.97815 D1 -1.12744 0.00027 0.00325 -0.00190 0.00135 -1.12609 D2 1.01433 -0.00045 0.00240 -0.00343 -0.00102 1.01331 D3 3.07803 0.00014 0.00349 -0.00144 0.00204 3.08007 D4 0.98006 0.00031 0.00362 -0.00189 0.00173 0.98179 D5 3.12183 -0.00040 0.00277 -0.00341 -0.00064 3.12119 D6 -1.09766 0.00018 0.00385 -0.00143 0.00242 -1.09523 D7 3.05885 0.00031 0.00341 -0.00174 0.00167 3.06053 D8 -1.08256 -0.00041 0.00256 -0.00326 -0.00070 -1.08326 D9 0.98114 0.00018 0.00364 -0.00128 0.00237 0.98350 D10 0.91420 0.00008 -0.01246 -0.02147 -0.03393 0.88027 D11 -1.08902 -0.00013 -0.01520 -0.02071 -0.03590 -1.12492 D12 3.01919 -0.00028 -0.01648 -0.01979 -0.03626 2.98293 D13 -1.20238 -0.00021 -0.01454 -0.02136 -0.03589 -1.23828 D14 3.07758 -0.00042 -0.01728 -0.02059 -0.03786 3.03972 D15 0.90261 -0.00058 -0.01855 -0.01967 -0.03823 0.86439 D16 2.91782 0.00004 -0.01184 -0.02040 -0.03223 2.88559 D17 0.91460 -0.00017 -0.01457 -0.01963 -0.03420 0.88040 D18 -1.26037 -0.00033 -0.01585 -0.01871 -0.03457 -1.29494 D19 2.97877 0.00016 0.01147 0.00549 0.01696 2.99573 D20 -1.18899 -0.00004 0.01070 0.00452 0.01522 -1.17377 D21 0.90378 0.00005 0.01098 0.00502 0.01600 0.91978 D22 -1.20817 0.00043 0.01330 0.00526 0.01856 -1.18961 D23 0.90726 0.00024 0.01253 0.00429 0.01682 0.92407 D24 3.00003 0.00033 0.01281 0.00479 0.01760 3.01763 D25 0.96972 -0.00001 0.01013 0.00324 0.01337 0.98308 D26 3.08514 -0.00021 0.00936 0.00227 0.01163 3.09677 D27 -1.10527 -0.00012 0.00964 0.00277 0.01241 -1.09287 D28 -3.11687 -0.00022 -0.01211 0.00696 -0.00515 -3.12202 D29 1.13145 -0.00067 -0.01370 0.00633 -0.00737 1.12408 D30 -1.05384 0.00042 -0.00961 0.00870 -0.00091 -1.05475 D31 -0.73139 -0.00001 0.00666 -0.01953 -0.01287 -0.74426 D32 -2.92023 -0.00007 0.00377 -0.01707 -0.01330 -2.93353 D33 1.31944 0.00018 0.00725 -0.02102 -0.01377 1.30567 D34 1.38836 -0.00031 0.00285 -0.01793 -0.01509 1.37327 D35 -0.80048 -0.00037 -0.00004 -0.01548 -0.01552 -0.81600 D36 -2.84399 -0.00012 0.00344 -0.01942 -0.01599 -2.85998 D37 -2.90560 0.00000 0.00561 -0.01816 -0.01256 -2.91816 D38 1.18875 -0.00005 0.00272 -0.01571 -0.01299 1.17576 D39 -0.85477 0.00020 0.00620 -0.01965 -0.01346 -0.86822 D40 1.12066 -0.00015 0.00132 -0.00053 0.00079 1.12145 D41 -3.07200 -0.00019 0.00085 -0.00038 0.00047 -3.07154 D42 -0.96296 -0.00018 0.00094 -0.00040 0.00053 -0.96243 D43 -1.07896 0.00002 -0.00153 0.00283 0.00131 -1.07765 D44 1.01157 -0.00002 -0.00200 0.00298 0.00098 1.01255 D45 3.12060 0.00000 -0.00191 0.00296 0.00105 3.12165 D46 -3.05261 0.00022 -0.00012 0.00154 0.00142 -3.05119 D47 -0.96209 0.00018 -0.00059 0.00168 0.00109 -0.96100 D48 1.14695 0.00019 -0.00050 0.00166 0.00116 1.14811 D49 -1.46470 -0.00029 -0.01105 0.00687 -0.00418 -1.46889 D50 0.65522 -0.00021 -0.00952 0.00398 -0.00554 0.64969 D51 2.69602 -0.00016 -0.00948 0.00448 -0.00500 2.69103 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.147331 0.001800 NO RMS Displacement 0.029555 0.001200 NO Predicted change in Energy=-7.692209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497721 -0.830451 -0.632546 2 1 0 2.613051 -1.812326 -0.173210 3 1 0 2.359552 -0.958919 -1.705914 4 1 0 3.411997 -0.260877 -0.472823 5 6 0 1.315562 -0.079460 -0.031131 6 6 0 0.029417 -0.856584 -0.379275 7 1 0 0.190292 -1.900868 -0.100549 8 1 0 -0.098323 -0.837813 -1.464049 9 6 0 -1.288658 -0.452638 0.267174 10 1 0 -1.170666 -0.235342 1.327381 11 6 0 -2.378373 -1.481315 0.045919 12 1 0 -2.105711 -2.412568 0.539510 13 1 0 -3.326140 -1.137613 0.455774 14 1 0 -2.508835 -1.682689 -1.017248 15 6 0 1.502955 0.071250 1.478689 16 1 0 0.746626 0.729320 1.906612 17 1 0 1.447038 -0.894300 1.984542 18 1 0 2.478343 0.511116 1.681235 19 8 0 1.334137 1.196421 -0.653055 20 8 0 -1.814451 0.781420 -0.324008 21 8 0 -1.313094 1.855894 0.199654 22 1 0 0.615035 1.725255 -0.297033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090123 0.000000 3 H 1.089823 1.772497 0.000000 4 H 1.088957 1.770615 1.765055 0.000000 5 C 1.524201 2.169444 2.160617 2.150127 0.000000 6 C 2.481402 2.762439 2.683277 3.435909 1.542497 7 H 2.598662 2.425465 2.858348 3.634219 2.142097 8 H 2.725967 3.157132 2.472714 3.692930 2.151144 9 C 3.910103 4.155240 4.178376 4.762408 2.647680 10 H 4.201492 4.365222 4.710296 4.923636 2.837461 11 C 4.965908 5.007185 5.078361 5.940283 3.951746 12 H 5.006835 4.809882 5.205151 6.008302 4.180207 13 H 5.932634 6.010394 6.085385 6.858094 4.785620 14 H 5.093124 5.192583 4.969839 6.113445 4.262486 15 C 2.501986 2.740244 3.454953 2.750118 1.528850 16 H 3.456377 3.777454 4.301398 3.707615 2.175468 17 H 2.820843 2.618825 3.802147 3.209506 2.178115 18 H 2.674652 2.975818 3.694306 2.471366 2.152449 19 O 2.337212 3.304304 2.608731 2.544348 1.419509 20 O 4.613909 5.133520 4.728715 5.331444 3.259428 21 O 4.736172 5.386044 5.004267 5.221057 3.272413 22 H 3.191976 4.064711 3.497581 3.434912 1.954082 6 7 8 9 10 6 C 0.000000 7 H 1.092748 0.000000 8 H 1.092430 1.752859 0.000000 9 C 1.522626 2.102351 2.135975 0.000000 10 H 2.176882 2.581699 3.050405 1.088659 0.000000 11 C 2.523595 2.606821 2.809400 1.514797 2.157117 12 H 2.797145 2.437856 3.244027 2.140810 2.497071 13 H 3.469300 3.641063 3.767546 2.157798 2.493964 14 H 2.744482 2.858885 2.593071 2.156756 3.063135 15 C 2.546413 2.847161 3.471338 3.087933 2.695393 16 H 2.873110 3.355010 3.811981 2.868303 2.223081 17 H 2.756575 2.634425 3.779432 3.260130 2.778212 18 H 3.480453 3.771950 4.283880 4.137474 3.741348 19 O 2.447872 3.347662 2.616822 3.231914 3.499444 20 O 2.466974 3.356128 2.620440 1.465897 2.043367 21 O 3.081401 4.057530 3.391111 2.309649 2.380194 22 H 2.648699 3.656198 2.905188 2.947133 3.109886 11 12 13 14 15 11 C 0.000000 12 H 1.088673 0.000000 13 H 1.088289 1.766910 0.000000 14 H 1.089906 1.765992 1.770561 0.000000 15 C 4.419050 4.480388 5.082112 5.039887 0.000000 16 H 4.256137 4.458279 4.709330 4.996476 1.090050 17 H 4.328582 4.124958 5.017924 5.028045 1.091467 18 H 5.498340 5.555629 6.157279 6.080012 1.088986 19 O 4.630504 5.126359 5.328732 4.815635 2.416369 20 O 2.361107 3.321454 2.564362 2.652280 3.841775 21 O 3.506483 4.354712 3.616495 3.928387 3.570857 22 H 4.400023 5.022334 4.929055 4.678820 2.584052 16 17 18 19 20 16 H 0.000000 17 H 1.769969 0.000000 18 H 1.759902 1.769401 0.000000 19 O 2.667442 3.367607 2.688450 0.000000 20 O 3.396688 4.332984 4.745750 3.192820 0.000000 21 O 2.902640 4.285758 4.287016 2.858295 1.296177 22 H 2.421829 3.572098 2.976508 0.961002 2.606521 21 22 21 O 0.000000 22 H 1.995356 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 6 0 2.498010 -0.868663 -0.564105 2 1 0 2.600173 -1.828261 -0.057054 3 1 0 2.376696 -1.047092 -1.632356 4 1 0 3.412800 -0.296704 -0.416287 5 6 0 1.310490 -0.084207 -0.018565 6 6 0 0.025781 -0.870554 -0.350948 7 1 0 0.176082 -1.901264 -0.020575 8 1 0 -0.084074 -0.902503 -1.437371 9 6 0 -1.300361 -0.429948 0.253702 10 1 0 -1.198497 -0.163314 1.304277 11 6 0 -2.392189 -1.462532 0.063196 12 1 0 -2.132987 -2.370724 0.604685 13 1 0 -3.344551 -1.095129 0.440549 14 1 0 -2.506382 -1.713339 -0.991295 15 6 0 1.474004 0.136847 1.485357 16 1 0 0.714556 0.818167 1.869090 17 1 0 1.404278 -0.803396 2.035250 18 1 0 2.448452 0.580968 1.683087 19 8 0 1.346558 1.160707 -0.699662 20 8 0 -1.809322 0.777344 -0.403764 21 8 0 -1.310452 1.872897 0.076826 22 1 0 0.624769 1.709351 -0.381018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3145000 1.1534664 0.9486691 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 510.1090026253 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 = 510.0939032297 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011695 0.003296 0.001125 Ang= 1.40 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) = -462.050550429 A.U. after 15 cycles NFock= 15 Conv=0.87D-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 6 -0.000135464 0.000206413 0.000010790 2 1 -0.000053070 -0.000079515 0.000091430 3 1 -0.000035354 -0.000015999 -0.000142478 4 1 0.000069731 0.000110231 0.000026618 5 6 -0.000092370 0.000212637 0.000407978 6 6 -0.000063106 -0.000048968 -0.000118666 7 1 -0.000077286 -0.000106457 0.000149292 8 1 0.000077420 0.000002991 -0.000146056 9 6 0.000152205 0.000400135 0.000278661 10 1 0.000143001 -0.000145179 0.000240402 11 6 0.000149799 0.000269334 -0.000229400 12 1 0.000117416 -0.000056581 0.000090055 13 1 -0.000087374 0.000086426 0.000063562 14 1 -0.000046485 -0.000020283 -0.000112595 15 6 -0.000028647 0.000048375 -0.000061862 16 1 -0.000143022 0.000036728 -0.000072945 17 1 0.000008492 -0.000157138 0.000011083 18 1 0.000181883 -0.000005989 -0.000022278 19 8 0.000269889 -0.000243105 -0.000559496 20 8 -0.000772750 -0.000882759 -0.000831964 21 8 0.000458885 0.000427259 0.000498419 22 1 -0.000093793 -0.000038557 0.000429449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882759 RMS 0.000259237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791705 RMS 0.000148884 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 3 2 4 5 6 DE= -6.68D-05 DEPred=-7.69D-05 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 3.5213D-01 3.7470D-01 Trust test= 8.69D-01 RLast= 1.25D-01 DXMaxT set to 3.52D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00259 0.00317 0.00334 0.00392 0.00444 Eigenvalues --- 0.01007 0.01302 0.03238 0.04025 0.04583 Eigenvalues --- 0.04787 0.05019 0.05390 0.05528 0.05602 Eigenvalues --- 0.05622 0.05695 0.05766 0.06206 0.06839 Eigenvalues --- 0.08149 0.09416 0.12938 0.15838 0.15973 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.16552 0.16829 Eigenvalues --- 0.18677 0.20440 0.24952 0.27374 0.28655 Eigenvalues --- 0.28754 0.29474 0.30266 0.32545 0.33803 Eigenvalues --- 0.33926 0.33954 0.34113 0.34160 0.34163 Eigenvalues --- 0.34205 0.34223 0.34244 0.34270 0.34481 Eigenvalues --- 0.34685 0.41189 0.46812 0.52275 0.57307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.24186859D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.73736 0.12591 0.13672 Iteration 1 RMS(Cart)= 0.00488982 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00010 -0.00017 0.00056 0.00038 2.06042 R2 2.05947 0.00015 -0.00024 0.00071 0.00047 2.05994 R3 2.05783 0.00012 -0.00019 0.00059 0.00040 2.05823 R4 2.88032 -0.00022 -0.00098 0.00072 -0.00026 2.88006 R5 2.91490 0.00002 -0.00091 0.00097 0.00007 2.91496 R6 2.88911 -0.00015 -0.00108 0.00095 -0.00013 2.88898 R7 2.68248 -0.00019 -0.00003 -0.00022 -0.00025 2.68224 R8 2.06499 0.00013 -0.00012 0.00056 0.00043 2.06543 R9 2.06439 0.00014 -0.00028 0.00074 0.00046 2.06486 R10 2.87735 -0.00008 -0.00085 0.00095 0.00011 2.87745 R11 2.05727 0.00022 -0.00038 0.00110 0.00072 2.05799 R12 2.86255 -0.00026 -0.00081 0.00034 -0.00047 2.86209 R13 2.77014 -0.00014 0.00071 -0.00088 -0.00017 2.76998 R14 2.05729 0.00012 -0.00016 0.00056 0.00041 2.05770 R15 2.05657 0.00013 -0.00023 0.00067 0.00044 2.05701 R16 2.05962 0.00012 -0.00025 0.00066 0.00042 2.06004 R17 2.05990 0.00009 -0.00021 0.00063 0.00041 2.06031 R18 2.06257 0.00014 -0.00017 0.00063 0.00046 2.06303 R19 2.05789 0.00016 -0.00020 0.00070 0.00049 2.05838 R20 1.81603 0.00021 -0.00017 0.00075 0.00058 1.81661 R21 2.44942 0.00073 0.00061 0.00059 0.00120 2.45062 A1 1.89889 0.00005 0.00023 -0.00006 0.00017 1.89906 A2 1.89703 0.00008 0.00018 0.00011 0.00029 1.89733 A3 1.93861 -0.00010 -0.00010 -0.00037 -0.00047 1.93814 A4 1.88868 0.00003 0.00021 -0.00008 0.00014 1.88882 A5 1.92663 0.00001 -0.00032 0.00050 0.00019 1.92681 A6 1.91303 -0.00005 -0.00019 -0.00010 -0.00029 1.91274 A7 1.88536 -0.00001 -0.00002 -0.00004 -0.00006 1.88530 A8 1.92109 0.00001 -0.00003 0.00036 0.00033 1.92142 A9 1.83365 -0.00006 -0.00030 -0.00038 -0.00069 1.83296 A10 1.95493 0.00002 0.00031 -0.00040 -0.00009 1.95484 A11 1.94428 0.00000 0.00024 -0.00036 -0.00013 1.94415 A12 1.92034 0.00004 -0.00024 0.00083 0.00059 1.92093 A13 1.87669 0.00006 -0.00022 0.00028 0.00006 1.87675 A14 1.88911 -0.00004 0.00032 -0.00029 0.00003 1.88913 A15 2.08554 -0.00004 -0.00016 -0.00040 -0.00056 2.08497 A16 1.86180 0.00002 0.00025 0.00022 0.00048 1.86228 A17 1.84697 -0.00007 -0.00027 -0.00046 -0.00073 1.84624 A18 1.89210 0.00007 0.00010 0.00072 0.00082 1.89293 A19 1.95260 -0.00009 0.00070 -0.00094 -0.00023 1.95237 A20 1.96121 0.00000 -0.00014 -0.00064 -0.00077 1.96043 A21 1.94187 0.00013 0.00003 0.00050 0.00054 1.94240 A22 1.93452 0.00007 0.00026 0.00000 0.00026 1.93479 A23 1.83754 0.00015 -0.00004 0.00219 0.00215 1.83969 A24 1.82839 -0.00026 -0.00092 -0.00092 -0.00184 1.82655 A25 1.91187 -0.00015 -0.00017 -0.00061 -0.00078 1.91109 A26 1.93587 -0.00007 -0.00033 0.00000 -0.00034 1.93553 A27 1.93270 0.00008 -0.00013 0.00066 0.00053 1.93323 A28 1.89391 0.00008 0.00021 0.00000 0.00020 1.89411 A29 1.89041 0.00005 0.00020 0.00012 0.00032 1.89073 A30 1.89808 0.00001 0.00025 -0.00018 0.00008 1.89816 A31 1.94137 -0.00015 0.00008 -0.00076 -0.00068 1.94069 A32 1.94358 -0.00006 -0.00024 -0.00010 -0.00034 1.94324 A33 1.91058 -0.00003 -0.00034 0.00036 0.00002 1.91060 A34 1.89291 0.00010 0.00026 -0.00007 0.00019 1.89310 A35 1.88032 0.00013 0.00006 0.00082 0.00088 1.88120 A36 1.89337 0.00003 0.00021 -0.00022 -0.00001 1.89336 A37 1.89918 -0.00056 -0.00155 -0.00113 -0.00268 1.89649 A38 1.97815 -0.00079 -0.00154 -0.00086 -0.00241 1.97575 D1 -1.12609 -0.00003 0.00067 -0.00198 -0.00130 -1.12739 D2 1.01331 -0.00001 0.00103 -0.00227 -0.00124 1.01206 D3 3.08007 0.00001 0.00057 -0.00133 -0.00077 3.07930 D4 0.98179 -0.00003 0.00069 -0.00197 -0.00128 0.98051 D5 3.12119 -0.00001 0.00104 -0.00226 -0.00122 3.11997 D6 -1.09523 0.00001 0.00058 -0.00132 -0.00074 -1.09598 D7 3.06053 -0.00002 0.00064 -0.00182 -0.00118 3.05935 D8 -1.08326 0.00000 0.00099 -0.00211 -0.00112 -1.08438 D9 0.98350 0.00002 0.00053 -0.00118 -0.00064 0.98286 D10 0.88027 0.00011 0.00497 0.00293 0.00790 0.88816 D11 -1.12492 0.00007 0.00462 0.00268 0.00730 -1.11762 D12 2.98293 0.00005 0.00431 0.00226 0.00657 2.98950 D13 -1.23828 0.00009 0.00483 0.00275 0.00758 -1.23069 D14 3.03972 0.00005 0.00448 0.00250 0.00698 3.04670 D15 0.86439 0.00003 0.00417 0.00209 0.00626 0.87064 D16 2.88559 0.00002 0.00472 0.00224 0.00697 2.89255 D17 0.88040 -0.00001 0.00437 0.00199 0.00637 0.88677 D18 -1.29494 -0.00004 0.00406 0.00157 0.00564 -1.28930 D19 2.99573 0.00000 -0.00083 0.00227 0.00145 2.99718 D20 -1.17377 -0.00002 -0.00061 0.00159 0.00098 -1.17279 D21 0.91978 -0.00004 -0.00073 0.00149 0.00076 0.92054 D22 -1.18961 0.00001 -0.00067 0.00220 0.00153 -1.18807 D23 0.92407 -0.00001 -0.00045 0.00152 0.00107 0.92514 D24 3.01763 -0.00004 -0.00057 0.00142 0.00085 3.01848 D25 0.98308 0.00005 -0.00031 0.00205 0.00175 0.98483 D26 3.09677 0.00003 -0.00009 0.00137 0.00128 3.09805 D27 -1.09287 0.00000 -0.00021 0.00127 0.00106 -1.09180 D28 -3.12202 0.00012 -0.00248 0.00975 0.00727 -3.11475 D29 1.12408 0.00017 -0.00240 0.01020 0.00780 1.13188 D30 -1.05475 0.00012 -0.00280 0.01038 0.00757 -1.04718 D31 -0.74426 -0.00007 0.00549 -0.00492 0.00057 -0.74369 D32 -2.93353 -0.00009 0.00468 -0.00368 0.00101 -2.93252 D33 1.30567 0.00015 0.00591 -0.00244 0.00347 1.30914 D34 1.37327 -0.00006 0.00486 -0.00521 -0.00034 1.37293 D35 -0.81600 -0.00009 0.00406 -0.00397 0.00010 -0.81590 D36 -2.85998 0.00015 0.00529 -0.00273 0.00256 -2.85742 D37 -2.91816 -0.00004 0.00507 -0.00485 0.00022 -2.91794 D38 1.17576 -0.00006 0.00427 -0.00361 0.00066 1.17642 D39 -0.86822 0.00018 0.00549 -0.00237 0.00312 -0.86510 D40 1.12145 -0.00001 0.00021 -0.00046 -0.00025 1.12120 D41 -3.07154 -0.00004 0.00015 -0.00086 -0.00071 -3.07225 D42 -0.96243 -0.00002 0.00016 -0.00064 -0.00048 -0.96291 D43 -1.07765 0.00006 -0.00083 0.00127 0.00044 -1.07720 D44 1.01255 0.00003 -0.00089 0.00088 -0.00001 1.01253 D45 3.12165 0.00004 -0.00088 0.00109 0.00021 3.12187 D46 -3.05119 -0.00001 -0.00041 -0.00079 -0.00120 -3.05239 D47 -0.96100 -0.00005 -0.00047 -0.00118 -0.00166 -0.96266 D48 1.14811 -0.00003 -0.00046 -0.00097 -0.00143 1.14668 D49 -1.46889 -0.00005 -0.00240 -0.00208 -0.00448 -1.47336 D50 0.64969 0.00000 -0.00156 -0.00157 -0.00312 0.64656 D51 2.69103 0.00004 -0.00169 -0.00102 -0.00270 2.68832 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.021442 0.001800 NO RMS Displacement 0.004889 0.001200 NO Predicted change in Energy=-7.796801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497313 -0.828368 -0.634763 2 1 0 2.614710 -1.810729 -0.176509 3 1 0 2.357138 -0.955819 -1.708246 4 1 0 3.411126 -0.257368 -0.476047 5 6 0 1.315480 -0.079931 -0.029887 6 6 0 0.029561 -0.857588 -0.377838 7 1 0 0.188910 -1.901012 -0.094157 8 1 0 -0.095876 -0.842908 -1.463190 9 6 0 -1.289123 -0.450296 0.265390 10 1 0 -1.172061 -0.229006 1.325267 11 6 0 -2.378142 -1.479877 0.046611 12 1 0 -2.105177 -2.409013 0.544478 13 1 0 -3.326475 -1.134635 0.454474 14 1 0 -2.507721 -1.685573 -1.016063 15 6 0 1.504664 0.067879 1.479926 16 1 0 0.746887 0.723364 1.909806 17 1 0 1.451306 -0.899256 1.983546 18 1 0 2.479776 0.509153 1.682147 19 8 0 1.332224 1.196727 -0.649964 20 8 0 -1.815899 0.779592 -0.333341 21 8 0 -1.317605 1.856556 0.189699 22 1 0 0.616460 1.725021 -0.285687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090326 0.000000 3 H 1.090073 1.772973 0.000000 4 H 1.089167 1.771138 1.765514 0.000000 5 C 1.524061 2.169137 2.160815 2.149947 0.000000 6 C 2.481262 2.762608 2.682768 3.435824 1.542532 7 H 2.602219 2.428876 2.863544 3.637317 2.142341 8 H 2.722340 3.152697 2.467808 3.690036 2.151376 9 C 3.910283 4.157639 4.176842 4.762278 2.647323 10 H 4.203006 4.369989 4.710170 4.924544 2.836639 11 C 4.965762 5.008774 5.077109 5.939976 3.950765 12 H 5.007192 4.811975 5.205650 6.008381 4.177968 13 H 5.932684 6.012729 6.083813 6.857895 4.784846 14 H 5.092206 5.192284 4.967747 6.112621 4.262334 15 C 2.502103 2.739552 3.455302 2.750674 1.528782 16 H 3.456400 3.776652 4.301496 3.708409 2.175084 17 H 2.820407 2.617275 3.801718 3.209752 2.177992 18 H 2.675321 2.975678 3.695396 2.472401 2.152595 19 O 2.336381 3.303592 2.608422 2.542926 1.419378 20 O 4.613046 5.134652 4.724008 5.330801 3.261349 21 O 4.737315 5.389451 5.001538 5.222335 3.275872 22 H 3.190495 4.062813 3.498648 3.431655 1.952413 6 7 8 9 10 6 C 0.000000 7 H 1.092978 0.000000 8 H 1.092675 1.753550 0.000000 9 C 1.522681 2.102007 2.136814 0.000000 10 H 2.177057 2.581203 3.051318 1.089042 0.000000 11 C 2.522783 2.605173 2.809620 1.514550 2.157376 12 H 2.795478 2.434904 3.243564 2.140189 2.496552 13 H 3.468786 3.639541 3.768197 2.157515 2.493981 14 H 2.744211 2.857996 2.593647 2.157084 3.063886 15 C 2.546312 2.843497 3.471771 3.090122 2.697576 16 H 2.871808 3.348814 3.813209 2.868261 2.220598 17 H 2.756669 2.629450 3.778483 3.265514 2.786507 18 H 3.480671 3.769909 4.284297 4.139124 3.742747 19 O 2.447691 3.348444 2.619336 3.228316 3.493665 20 O 2.467400 3.355906 2.620600 1.465809 2.045184 21 O 3.082780 4.058260 3.392900 2.308269 2.379131 22 H 2.650059 3.656172 2.913451 2.943967 3.100355 11 12 13 14 15 11 C 0.000000 12 H 1.088888 0.000000 13 H 1.088522 1.767401 0.000000 14 H 1.090127 1.766549 1.770979 0.000000 15 C 4.418837 4.476719 5.083060 5.040217 0.000000 16 H 4.253419 4.450863 4.707699 4.995614 1.090268 17 H 4.330533 4.122967 5.022017 5.028901 1.091709 18 H 5.498235 5.552637 6.158065 6.080484 1.089247 19 O 4.627769 5.122869 5.325271 4.815274 2.416705 20 O 2.359170 3.319857 2.562569 2.649861 3.849755 21 O 3.503854 4.352151 3.612878 3.926438 3.581795 22 H 4.398799 5.018638 4.926683 4.682532 2.579227 16 17 18 19 20 16 H 0.000000 17 H 1.770463 0.000000 18 H 1.760857 1.769804 0.000000 19 O 2.668167 3.367892 2.688563 0.000000 20 O 3.406280 4.342939 4.752699 3.191384 0.000000 21 O 2.916337 4.298750 4.296859 2.856922 1.296811 22 H 2.416716 3.568362 2.970294 0.961306 2.610072 21 22 21 O 0.000000 22 H 1.995972 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 6 0 2.498145 -0.862111 -0.572429 2 1 0 2.604042 -1.824208 -0.070467 3 1 0 2.373266 -1.035295 -1.641388 4 1 0 3.412230 -0.288570 -0.424837 5 6 0 1.311084 -0.083322 -0.018232 6 6 0 0.026749 -0.869968 -0.351516 7 1 0 0.176885 -1.900795 -0.020678 8 1 0 -0.082538 -0.901729 -1.438248 9 6 0 -1.299348 -0.429775 0.253675 10 1 0 -1.196929 -0.163333 1.304642 11 6 0 -2.389925 -1.463336 0.063261 12 1 0 -2.128810 -2.371190 0.604829 13 1 0 -3.342527 -1.096850 0.441567 14 1 0 -2.504743 -1.714267 -0.991361 15 6 0 1.478604 0.128873 1.486455 16 1 0 0.717693 0.805473 1.876213 17 1 0 1.413168 -0.815342 2.030518 18 1 0 2.452716 0.574439 1.684029 19 8 0 1.343115 1.165240 -0.692547 20 8 0 -1.811310 0.775235 -0.405447 21 8 0 -1.315664 1.871742 0.078006 22 1 0 0.624574 1.711757 -0.362200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3153261 1.1527185 0.9485309 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 510.0775492593 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 = 510.0624528907 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001519 -0.000396 -0.000559 Ang= -0.19 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) = -462.050558221 A.U. after 14 cycles NFock= 14 Conv=0.33D-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 6 -0.000002605 0.000002952 0.000059981 2 1 -0.000010723 0.000006295 -0.000016711 3 1 -0.000006782 0.000012662 0.000034584 4 1 -0.000028181 0.000002573 0.000008510 5 6 0.000073257 -0.000007791 0.000085784 6 6 0.000016915 -0.000055004 -0.000067958 7 1 -0.000024336 0.000012780 0.000040426 8 1 0.000018876 0.000015066 0.000053885 9 6 -0.000077902 0.000151934 -0.000093817 10 1 0.000011476 -0.000021837 -0.000072490 11 6 0.000001351 -0.000084240 -0.000000624 12 1 -0.000019756 -0.000007799 -0.000007906 13 1 0.000024484 -0.000001295 -0.000003486 14 1 0.000010927 0.000023560 0.000040384 15 6 -0.000012018 0.000024105 -0.000047075 16 1 0.000013992 -0.000022220 -0.000013432 17 1 -0.000006089 0.000019818 -0.000042326 18 1 -0.000012513 -0.000028653 -0.000020476 19 8 -0.000146461 -0.000004625 -0.000090747 20 8 -0.000013586 -0.000338658 -0.000029071 21 8 0.000124438 0.000286041 0.000127431 22 1 0.000065237 0.000014336 0.000055133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338658 RMS 0.000073974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337124 RMS 0.000046258 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 3 2 4 5 6 7 DE= -7.79D-06 DEPred=-7.80D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 5.9221D-01 8.0921D-02 Trust test= 9.99D-01 RLast= 2.70D-02 DXMaxT set to 3.52D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00265 0.00300 0.00324 0.00394 0.00444 Eigenvalues --- 0.00947 0.01147 0.03240 0.04001 0.04573 Eigenvalues --- 0.04780 0.05249 0.05400 0.05532 0.05607 Eigenvalues --- 0.05614 0.05699 0.05771 0.06274 0.06834 Eigenvalues --- 0.08143 0.09408 0.12856 0.15776 0.15862 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16047 0.16684 0.16771 Eigenvalues --- 0.19348 0.20530 0.25823 0.27463 0.28593 Eigenvalues --- 0.28823 0.29464 0.30123 0.32648 0.33799 Eigenvalues --- 0.33928 0.33998 0.34110 0.34159 0.34191 Eigenvalues --- 0.34199 0.34242 0.34247 0.34273 0.34499 Eigenvalues --- 0.36579 0.41626 0.47382 0.51708 0.55840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.93312300D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11642 -0.08114 -0.01653 -0.01875 Iteration 1 RMS(Cart)= 0.00338380 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 -0.00001 0.00007 -0.00002 0.00005 2.06047 R2 2.05994 -0.00003 0.00009 -0.00008 0.00001 2.05995 R3 2.05823 -0.00002 0.00007 -0.00005 0.00003 2.05825 R4 2.88006 -0.00008 0.00010 -0.00032 -0.00022 2.87984 R5 2.91496 -0.00005 0.00013 -0.00012 0.00001 2.91497 R6 2.88898 -0.00013 0.00013 -0.00046 -0.00033 2.88865 R7 2.68224 0.00002 -0.00002 -0.00007 -0.00009 2.68214 R8 2.06543 -0.00001 0.00007 0.00001 0.00007 2.06550 R9 2.06486 -0.00006 0.00009 -0.00014 -0.00005 2.06481 R10 2.87745 -0.00007 0.00013 -0.00014 -0.00001 2.87744 R11 2.05799 -0.00007 0.00013 -0.00015 -0.00002 2.05797 R12 2.86209 0.00003 0.00006 0.00006 0.00012 2.86221 R13 2.76998 -0.00012 -0.00012 -0.00057 -0.00069 2.76929 R14 2.05770 0.00000 0.00007 0.00001 0.00008 2.05778 R15 2.05701 -0.00002 0.00008 -0.00004 0.00004 2.05705 R16 2.06004 -0.00005 0.00008 -0.00012 -0.00004 2.06000 R17 2.06031 -0.00003 0.00008 -0.00007 0.00001 2.06032 R18 2.06303 -0.00004 0.00008 -0.00009 -0.00002 2.06301 R19 2.05838 -0.00003 0.00008 -0.00005 0.00003 2.05841 R20 1.81661 -0.00002 0.00009 -0.00004 0.00005 1.81666 R21 2.45062 0.00034 0.00005 0.00054 0.00059 2.45121 A1 1.89906 0.00000 -0.00001 0.00000 -0.00001 1.89905 A2 1.89733 0.00001 0.00001 0.00018 0.00019 1.89752 A3 1.93814 0.00001 -0.00004 0.00003 -0.00001 1.93814 A4 1.88882 0.00002 -0.00001 0.00009 0.00008 1.88890 A5 1.92681 -0.00002 0.00006 -0.00012 -0.00005 1.92676 A6 1.91274 -0.00002 -0.00001 -0.00019 -0.00020 1.91254 A7 1.88530 0.00002 -0.00001 0.00000 0.00000 1.88530 A8 1.92142 -0.00005 0.00004 -0.00025 -0.00021 1.92120 A9 1.83296 0.00003 -0.00004 0.00027 0.00023 1.83319 A10 1.95484 0.00003 -0.00005 0.00001 -0.00004 1.95481 A11 1.94415 -0.00005 -0.00005 -0.00032 -0.00037 1.94378 A12 1.92093 0.00002 0.00010 0.00029 0.00039 1.92132 A13 1.87675 0.00006 0.00004 0.00033 0.00037 1.87711 A14 1.88913 0.00000 -0.00004 -0.00022 -0.00027 1.88887 A15 2.08497 -0.00009 -0.00004 -0.00033 -0.00037 2.08460 A16 1.86228 0.00000 0.00002 0.00041 0.00043 1.86271 A17 1.84624 0.00000 -0.00005 -0.00032 -0.00037 1.84587 A18 1.89293 0.00004 0.00008 0.00023 0.00031 1.89324 A19 1.95237 -0.00001 -0.00012 -0.00055 -0.00067 1.95170 A20 1.96043 -0.00001 -0.00007 -0.00017 -0.00024 1.96020 A21 1.94240 -0.00002 0.00006 0.00039 0.00045 1.94285 A22 1.93479 0.00000 -0.00001 -0.00010 -0.00011 1.93468 A23 1.83969 -0.00002 0.00026 -0.00002 0.00024 1.83993 A24 1.82655 0.00007 -0.00009 0.00053 0.00044 1.82699 A25 1.91109 0.00004 -0.00007 0.00026 0.00019 1.91128 A26 1.93553 -0.00002 0.00001 -0.00015 -0.00014 1.93539 A27 1.93323 -0.00002 0.00008 -0.00015 -0.00007 1.93316 A28 1.89411 -0.00001 0.00000 -0.00001 -0.00001 1.89410 A29 1.89073 0.00000 0.00001 0.00007 0.00008 1.89081 A30 1.89816 0.00001 -0.00003 -0.00002 -0.00004 1.89812 A31 1.94069 0.00001 -0.00009 0.00002 -0.00007 1.94062 A32 1.94324 -0.00004 -0.00001 -0.00040 -0.00040 1.94283 A33 1.91060 -0.00002 0.00005 -0.00006 -0.00001 1.91058 A34 1.89310 0.00001 -0.00001 0.00008 0.00007 1.89316 A35 1.88120 0.00002 0.00009 0.00036 0.00046 1.88166 A36 1.89336 0.00002 -0.00003 0.00002 -0.00001 1.89335 A37 1.89649 -0.00001 -0.00010 -0.00022 -0.00032 1.89618 A38 1.97575 0.00003 -0.00007 0.00014 0.00007 1.97582 D1 -1.12739 -0.00001 -0.00025 0.00141 0.00117 -1.12623 D2 1.01206 0.00001 -0.00029 0.00127 0.00098 1.01305 D3 3.07930 0.00002 -0.00017 0.00164 0.00147 3.08078 D4 0.98051 -0.00001 -0.00024 0.00136 0.00112 0.98163 D5 3.11997 0.00000 -0.00028 0.00122 0.00094 3.12090 D6 -1.09598 0.00002 -0.00017 0.00159 0.00142 -1.09455 D7 3.05935 -0.00001 -0.00023 0.00129 0.00106 3.06041 D8 -1.08438 0.00000 -0.00027 0.00115 0.00088 -1.08350 D9 0.98286 0.00002 -0.00015 0.00152 0.00137 0.98423 D10 0.88816 0.00000 0.00026 -0.00017 0.00009 0.88826 D11 -1.11762 -0.00003 0.00024 -0.00070 -0.00046 -1.11808 D12 2.98950 -0.00002 0.00020 -0.00056 -0.00036 2.98914 D13 -1.23069 0.00003 0.00025 0.00014 0.00038 -1.23031 D14 3.04670 0.00000 0.00023 -0.00040 -0.00017 3.04653 D15 0.87064 0.00001 0.00018 -0.00025 -0.00007 0.87057 D16 2.89255 0.00003 0.00019 -0.00001 0.00017 2.89273 D17 0.88677 0.00000 0.00017 -0.00055 -0.00038 0.88638 D18 -1.28930 0.00001 0.00012 -0.00040 -0.00028 -1.28958 D19 2.99718 0.00001 0.00027 -0.00107 -0.00080 2.99638 D20 -1.17279 0.00001 0.00019 -0.00123 -0.00104 -1.17383 D21 0.92054 -0.00001 0.00018 -0.00149 -0.00131 0.91923 D22 -1.18807 0.00002 0.00026 -0.00123 -0.00097 -1.18905 D23 0.92514 0.00001 0.00017 -0.00139 -0.00121 0.92393 D24 3.01848 0.00000 0.00016 -0.00165 -0.00149 3.01699 D25 0.98483 -0.00002 0.00024 -0.00142 -0.00119 0.98364 D26 3.09805 -0.00002 0.00015 -0.00158 -0.00143 3.09662 D27 -1.09180 -0.00003 0.00014 -0.00185 -0.00170 -1.09351 D28 -3.11475 0.00006 0.00119 0.00554 0.00673 -3.10801 D29 1.13188 0.00005 0.00124 0.00554 0.00678 1.13866 D30 -1.04718 0.00004 0.00127 0.00555 0.00681 -1.04036 D31 -0.74369 -0.00002 -0.00068 -0.00497 -0.00564 -0.74934 D32 -2.93252 0.00000 -0.00052 -0.00427 -0.00479 -2.93731 D33 1.30914 -0.00006 -0.00040 -0.00509 -0.00549 1.30365 D34 1.37293 -0.00001 -0.00070 -0.00502 -0.00572 1.36721 D35 -0.81590 0.00001 -0.00053 -0.00433 -0.00486 -0.82076 D36 -2.85742 -0.00005 -0.00042 -0.00514 -0.00556 -2.86298 D37 -2.91794 0.00001 -0.00066 -0.00460 -0.00526 -2.92320 D38 1.17642 0.00003 -0.00050 -0.00391 -0.00441 1.17201 D39 -0.86510 -0.00003 -0.00038 -0.00472 -0.00510 -0.87021 D40 1.12120 -0.00001 -0.00006 -0.00110 -0.00115 1.12005 D41 -3.07225 -0.00001 -0.00010 -0.00103 -0.00114 -3.07338 D42 -0.96291 -0.00002 -0.00008 -0.00125 -0.00133 -0.96425 D43 -1.07720 0.00001 0.00016 -0.00017 0.00000 -1.07721 D44 1.01253 0.00002 0.00012 -0.00010 0.00002 1.01255 D45 3.12187 0.00000 0.00014 -0.00032 -0.00018 3.12169 D46 -3.05239 0.00000 -0.00008 -0.00038 -0.00046 -3.05285 D47 -0.96266 0.00000 -0.00013 -0.00031 -0.00044 -0.96310 D48 1.14668 -0.00001 -0.00010 -0.00054 -0.00064 1.14604 D49 -1.47336 0.00002 -0.00019 -0.00203 -0.00222 -1.47558 D50 0.64656 -0.00002 -0.00015 -0.00248 -0.00263 0.64393 D51 2.68832 0.00001 -0.00008 -0.00237 -0.00245 2.68587 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.018267 0.001800 NO RMS Displacement 0.003384 0.001200 NO Predicted change in Energy=-1.200138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497342 -0.828835 -0.634208 2 1 0 2.614843 -1.810580 -0.174604 3 1 0 2.357616 -0.957749 -1.707581 4 1 0 3.410784 -0.257126 -0.475819 5 6 0 1.315088 -0.080045 -0.030888 6 6 0 0.029733 -0.859479 -0.376963 7 1 0 0.189535 -1.902257 -0.091024 8 1 0 -0.095855 -0.846736 -1.462297 9 6 0 -1.288841 -0.451686 0.266161 10 1 0 -1.171708 -0.233846 1.326735 11 6 0 -2.378990 -1.479468 0.044140 12 1 0 -2.107224 -2.410540 0.539131 13 1 0 -3.326940 -1.134318 0.453029 14 1 0 -2.508776 -1.681584 -1.019175 15 6 0 1.504478 0.070850 1.478417 16 1 0 0.746800 0.727319 1.906982 17 1 0 1.450776 -0.895398 1.983679 18 1 0 2.479898 0.511959 1.679599 19 8 0 1.330241 1.195151 -0.653898 20 8 0 -1.813312 0.780438 -0.329096 21 8 0 -1.315728 1.855460 0.199365 22 1 0 0.617715 1.725384 -0.286038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090352 0.000000 3 H 1.090078 1.772993 0.000000 4 H 1.089181 1.771290 1.765580 0.000000 5 C 1.523944 2.169048 2.160677 2.149713 0.000000 6 C 2.481171 2.761945 2.683140 3.435711 1.542537 7 H 2.602548 2.428479 2.864598 3.637439 2.142648 8 H 2.722264 3.151989 2.468199 3.690163 2.151164 9 C 3.909998 4.156876 4.177129 4.761813 2.647036 10 H 4.202527 4.367846 4.710332 4.924325 2.837419 11 C 4.966095 5.009577 5.077022 5.940199 3.950978 12 H 5.008048 4.813241 5.205105 6.009636 4.179515 13 H 5.932761 6.012989 6.083879 6.857780 4.784777 14 H 5.092798 5.194364 4.967858 6.112733 4.261874 15 C 2.501679 2.739556 3.454915 2.749656 1.528607 16 H 3.455960 3.776707 4.301075 3.707248 2.174886 17 H 2.820118 2.617402 3.801532 3.209073 2.177543 18 H 2.674273 2.974973 3.694317 2.470600 2.152444 19 O 2.336456 3.303686 2.607820 2.543518 1.419329 20 O 4.611354 5.132816 4.724209 5.328156 3.258258 21 O 4.737065 5.387865 5.004402 5.220998 3.274201 22 H 3.190337 4.062509 3.499606 3.430394 1.952180 6 7 8 9 10 6 C 0.000000 7 H 1.093016 0.000000 8 H 1.092650 1.753842 0.000000 9 C 1.522675 2.101745 2.137018 0.000000 10 H 2.176571 2.578104 3.051523 1.089032 0.000000 11 C 2.522630 2.606596 2.807563 1.514614 2.157349 12 H 2.794925 2.435273 3.239877 2.140414 2.496699 13 H 3.468670 3.640236 3.767105 2.157487 2.493840 14 H 2.744507 2.862000 2.591431 2.157076 3.063820 15 C 2.546138 2.843478 3.471430 3.089537 2.697742 16 H 2.872023 3.349215 3.813103 2.868131 2.222880 17 H 2.755592 2.628476 3.777458 3.263779 2.783280 18 H 3.480459 3.769523 4.283931 4.138818 3.743656 19 O 2.447349 3.348428 2.618504 3.227720 3.496382 20 O 2.467475 3.356326 2.623260 1.465446 2.045044 21 O 3.084365 4.058396 3.398687 2.308269 2.378424 22 H 2.652453 3.658025 2.916945 2.946102 3.105101 11 12 13 14 15 11 C 0.000000 12 H 1.088929 0.000000 13 H 1.088543 1.767445 0.000000 14 H 1.090107 1.766618 1.770953 0.000000 15 C 4.420629 4.481511 5.083940 5.041348 0.000000 16 H 4.255661 4.456750 4.709037 4.996396 1.090273 17 H 4.332443 4.128164 5.022603 5.031230 1.091700 18 H 5.499937 5.557279 6.159064 6.081273 1.089264 19 O 4.625932 5.122548 5.323631 4.811142 2.416853 20 O 2.359338 3.320022 2.563022 2.649798 3.844262 21 O 3.503765 4.352087 3.612214 3.926688 3.574125 22 H 4.400039 5.021162 4.927923 4.681866 2.576264 16 17 18 19 20 16 H 0.000000 17 H 1.770502 0.000000 18 H 1.761168 1.769805 0.000000 19 O 2.667841 3.367750 2.689548 0.000000 20 O 3.399564 4.337238 4.747483 3.187383 0.000000 21 O 2.905629 4.290052 4.289856 2.857485 1.297125 22 H 2.412910 3.565685 2.967129 0.961333 2.608576 21 22 21 O 0.000000 22 H 1.997684 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 6 0 2.498237 -0.865596 -0.566718 2 1 0 2.603394 -1.824998 -0.059415 3 1 0 2.374759 -1.044551 -1.634893 4 1 0 3.412027 -0.291091 -0.420955 5 6 0 1.310533 -0.083850 -0.018415 6 6 0 0.026759 -0.873079 -0.347752 7 1 0 0.176628 -1.901852 -0.010339 8 1 0 -0.081660 -0.911165 -1.434343 9 6 0 -1.299642 -0.429455 0.254243 10 1 0 -1.198090 -0.162180 1.305072 11 6 0 -2.391479 -1.461746 0.063658 12 1 0 -2.132373 -2.369541 0.606373 13 1 0 -3.343944 -1.093425 0.440588 14 1 0 -2.505556 -1.713387 -0.990854 15 6 0 1.476920 0.137475 1.484905 16 1 0 0.716005 0.816849 1.869814 17 1 0 1.410259 -0.803527 2.034343 18 1 0 2.451328 0.583279 1.680569 19 8 0 1.342108 1.160348 -0.700669 20 8 0 -1.808278 0.775428 -0.406876 21 8 0 -1.313504 1.872040 0.078072 22 1 0 0.626640 1.710556 -0.369704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3156794 1.1534466 0.9490314 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 510.1393947746 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 = 510.1242934153 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001661 0.000150 0.000226 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050560106 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 6 0.000031786 0.000003615 0.000008548 2 1 -0.000002992 0.000030171 -0.000021961 3 1 0.000003457 0.000005749 0.000032516 4 1 -0.000018996 -0.000023637 -0.000007671 5 6 0.000022601 -0.000116009 0.000075631 6 6 -0.000013172 0.000007006 -0.000059397 7 1 -0.000016377 0.000030953 0.000007804 8 1 0.000006785 -0.000001759 0.000044108 9 6 -0.000001767 0.000009120 0.000012588 10 1 -0.000011039 -0.000002015 -0.000056545 11 6 -0.000026877 -0.000040403 0.000011277 12 1 -0.000014493 0.000024525 -0.000023289 13 1 0.000029212 -0.000014000 -0.000007392 14 1 0.000008237 0.000012636 0.000031751 15 6 -0.000000732 0.000042767 -0.000002231 16 1 0.000028626 -0.000023290 -0.000001993 17 1 0.000003578 0.000026882 -0.000018996 18 1 -0.000033984 -0.000014853 0.000003795 19 8 -0.000156598 0.000075459 -0.000020068 20 8 0.000027053 -0.000058753 -0.000020046 21 8 0.000026688 0.000026987 0.000037314 22 1 0.000109003 -0.000001150 -0.000025743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156598 RMS 0.000038399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091464 RMS 0.000024224 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 3 2 4 5 6 7 8 DE= -1.89D-06 DEPred=-1.20D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.9221D-01 6.2752D-02 Trust test= 1.57D+00 RLast= 2.09D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00149 0.00267 0.00323 0.00393 0.00443 Eigenvalues --- 0.00821 0.01180 0.03265 0.04055 0.04671 Eigenvalues --- 0.04776 0.05239 0.05405 0.05531 0.05603 Eigenvalues --- 0.05615 0.05701 0.05774 0.06305 0.06817 Eigenvalues --- 0.08142 0.09397 0.12764 0.15848 0.15935 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16024 0.16203 0.16759 0.17466 Eigenvalues --- 0.19342 0.21112 0.25590 0.27420 0.28780 Eigenvalues --- 0.29100 0.30041 0.30173 0.32862 0.33832 Eigenvalues --- 0.33927 0.33997 0.34130 0.34163 0.34196 Eigenvalues --- 0.34217 0.34246 0.34269 0.34276 0.34570 Eigenvalues --- 0.36743 0.42363 0.46545 0.53858 0.57273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.96334125D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87255 -0.80585 -0.01662 -0.02459 -0.02549 Iteration 1 RMS(Cart)= 0.00661265 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 -0.00004 0.00010 -0.00018 -0.00008 2.06039 R2 2.05995 -0.00003 0.00008 -0.00012 -0.00004 2.05991 R3 2.05825 -0.00003 0.00009 -0.00013 -0.00005 2.05821 R4 2.87984 0.00000 -0.00003 -0.00002 -0.00004 2.87979 R5 2.91497 -0.00001 0.00018 0.00001 0.00020 2.91517 R6 2.88865 -0.00002 -0.00009 -0.00003 -0.00013 2.88852 R7 2.68214 0.00009 -0.00009 0.00023 0.00014 2.68228 R8 2.06550 -0.00003 0.00012 -0.00015 -0.00003 2.06547 R9 2.06481 -0.00004 0.00004 -0.00016 -0.00012 2.06469 R10 2.87744 -0.00005 0.00016 -0.00024 -0.00009 2.87735 R11 2.05797 -0.00006 0.00010 -0.00017 -0.00007 2.05790 R12 2.86221 0.00001 0.00023 -0.00010 0.00013 2.86233 R13 2.76929 -0.00005 -0.00074 -0.00029 -0.00103 2.76826 R14 2.05778 -0.00004 0.00013 -0.00019 -0.00006 2.05772 R15 2.05705 -0.00003 0.00011 -0.00014 -0.00003 2.05702 R16 2.06000 -0.00003 0.00004 -0.00013 -0.00009 2.05992 R17 2.06032 -0.00004 0.00008 -0.00016 -0.00008 2.06023 R18 2.06301 -0.00003 0.00005 -0.00012 -0.00008 2.06294 R19 2.05841 -0.00004 0.00010 -0.00015 -0.00005 2.05836 R20 1.81666 -0.00009 0.00012 -0.00033 -0.00021 1.81644 R21 2.45121 0.00005 0.00049 -0.00009 0.00040 2.45161 A1 1.89905 0.00000 -0.00004 -0.00007 -0.00011 1.89894 A2 1.89752 -0.00001 0.00015 -0.00003 0.00012 1.89764 A3 1.93814 0.00001 -0.00002 -0.00004 -0.00006 1.93808 A4 1.88890 0.00000 0.00004 -0.00005 -0.00001 1.88889 A5 1.92676 -0.00001 0.00003 -0.00006 -0.00004 1.92672 A6 1.91254 0.00002 -0.00015 0.00024 0.00009 1.91263 A7 1.88530 0.00000 0.00000 -0.00002 -0.00002 1.88528 A8 1.92120 -0.00001 -0.00015 0.00017 0.00001 1.92122 A9 1.83319 0.00001 0.00022 -0.00034 -0.00013 1.83307 A10 1.95481 0.00002 -0.00010 0.00042 0.00032 1.95512 A11 1.94378 -0.00002 -0.00038 -0.00028 -0.00066 1.94313 A12 1.92132 0.00000 0.00043 0.00001 0.00043 1.92175 A13 1.87711 0.00002 0.00036 0.00018 0.00054 1.87766 A14 1.88887 -0.00001 -0.00029 -0.00015 -0.00043 1.88843 A15 2.08460 -0.00001 -0.00034 0.00015 -0.00018 2.08442 A16 1.86271 0.00000 0.00036 0.00005 0.00041 1.86312 A17 1.84587 -0.00001 -0.00032 -0.00030 -0.00063 1.84524 A18 1.89324 0.00001 0.00031 0.00007 0.00037 1.89361 A19 1.95170 0.00001 -0.00073 0.00008 -0.00065 1.95104 A20 1.96020 0.00001 -0.00023 0.00007 -0.00017 1.96003 A21 1.94285 -0.00004 0.00042 -0.00027 0.00015 1.94300 A22 1.93468 -0.00001 -0.00012 0.00010 -0.00002 1.93466 A23 1.83993 -0.00001 0.00036 0.00000 0.00036 1.84029 A24 1.82699 0.00004 0.00043 0.00000 0.00044 1.82743 A25 1.91128 0.00002 0.00015 -0.00002 0.00013 1.91141 A26 1.93539 0.00000 -0.00008 0.00003 -0.00006 1.93533 A27 1.93316 -0.00001 0.00000 -0.00007 -0.00007 1.93309 A28 1.89410 -0.00001 -0.00004 0.00002 -0.00002 1.89408 A29 1.89081 0.00000 0.00005 0.00000 0.00005 1.89086 A30 1.89812 0.00000 -0.00008 0.00005 -0.00003 1.89808 A31 1.94062 0.00002 -0.00012 0.00010 -0.00001 1.94061 A32 1.94283 -0.00001 -0.00033 -0.00012 -0.00045 1.94238 A33 1.91058 0.00001 0.00005 0.00018 0.00023 1.91081 A34 1.89316 0.00000 0.00002 -0.00002 0.00000 1.89316 A35 1.88166 -0.00001 0.00045 -0.00003 0.00042 1.88208 A36 1.89335 0.00000 -0.00005 -0.00011 -0.00015 1.89320 A37 1.89618 0.00008 -0.00017 0.00058 0.00041 1.89659 A38 1.97582 -0.00006 0.00019 -0.00068 -0.00049 1.97533 D1 -1.12623 -0.00001 0.00081 0.00010 0.00090 -1.12532 D2 1.01305 0.00001 0.00058 0.00071 0.00129 1.01434 D3 3.08078 0.00001 0.00113 0.00061 0.00174 3.08251 D4 0.98163 -0.00002 0.00076 -0.00006 0.00070 0.98233 D5 3.12090 0.00001 0.00054 0.00055 0.00109 3.12199 D6 -1.09455 0.00001 0.00109 0.00045 0.00153 -1.09302 D7 3.06041 -0.00002 0.00073 0.00000 0.00073 3.06114 D8 -1.08350 0.00001 0.00051 0.00061 0.00111 -1.08239 D9 0.98423 0.00001 0.00105 0.00050 0.00156 0.98579 D10 0.88826 0.00001 -0.00036 -0.00035 -0.00070 0.88755 D11 -1.11808 0.00000 -0.00082 -0.00042 -0.00124 -1.11932 D12 2.98914 0.00000 -0.00072 -0.00050 -0.00122 2.98792 D13 -1.23031 0.00000 -0.00010 -0.00081 -0.00091 -1.23122 D14 3.04653 -0.00001 -0.00056 -0.00088 -0.00145 3.04509 D15 0.87057 0.00000 -0.00046 -0.00096 -0.00142 0.86915 D16 2.89273 0.00000 -0.00030 -0.00092 -0.00122 2.89151 D17 0.88638 -0.00001 -0.00076 -0.00099 -0.00176 0.88463 D18 -1.28958 -0.00001 -0.00066 -0.00107 -0.00173 -1.29131 D19 2.99638 0.00000 -0.00043 0.00078 0.00035 2.99672 D20 -1.17383 0.00000 -0.00071 0.00073 0.00002 -1.17381 D21 0.91923 -0.00001 -0.00094 0.00063 -0.00031 0.91892 D22 -1.18905 0.00001 -0.00060 0.00114 0.00054 -1.18850 D23 0.92393 0.00001 -0.00088 0.00110 0.00022 0.92415 D24 3.01699 0.00001 -0.00111 0.00100 -0.00011 3.01688 D25 0.98364 0.00000 -0.00085 0.00109 0.00024 0.98388 D26 3.09662 0.00000 -0.00113 0.00104 -0.00009 3.09653 D27 -1.09351 -0.00001 -0.00136 0.00095 -0.00041 -1.09392 D28 -3.10801 0.00003 0.00682 0.00381 0.01063 -3.09739 D29 1.13866 0.00004 0.00688 0.00417 0.01104 1.14971 D30 -1.04036 0.00002 0.00697 0.00382 0.01079 -1.02957 D31 -0.74934 -0.00001 -0.00592 -0.00379 -0.00971 -0.75905 D32 -2.93731 -0.00001 -0.00500 -0.00403 -0.00903 -2.94635 D33 1.30365 -0.00004 -0.00567 -0.00391 -0.00958 1.29407 D34 1.36721 0.00000 -0.00593 -0.00370 -0.00963 1.35758 D35 -0.82076 0.00000 -0.00501 -0.00395 -0.00896 -0.82972 D36 -2.86298 -0.00003 -0.00568 -0.00382 -0.00950 -2.87248 D37 -2.92320 0.00001 -0.00554 -0.00376 -0.00930 -2.93250 D38 1.17201 0.00000 -0.00461 -0.00401 -0.00862 1.16339 D39 -0.87021 -0.00003 -0.00529 -0.00388 -0.00917 -0.87938 D40 1.12005 0.00001 -0.00106 -0.00096 -0.00202 1.11803 D41 -3.07338 0.00001 -0.00107 -0.00093 -0.00200 -3.07538 D42 -0.96425 0.00001 -0.00122 -0.00090 -0.00212 -0.96637 D43 -1.07721 -0.00001 0.00018 -0.00119 -0.00101 -1.07821 D44 1.01255 0.00000 0.00018 -0.00116 -0.00098 1.01156 D45 3.12169 0.00000 0.00002 -0.00113 -0.00111 3.12058 D46 -3.05285 -0.00001 -0.00041 -0.00124 -0.00164 -3.05450 D47 -0.96310 -0.00001 -0.00041 -0.00121 -0.00162 -0.96472 D48 1.14604 -0.00001 -0.00057 -0.00118 -0.00175 1.14429 D49 -1.47558 0.00001 -0.00179 -0.00251 -0.00430 -1.47988 D50 0.64393 -0.00001 -0.00222 -0.00256 -0.00478 0.63915 D51 2.68587 -0.00001 -0.00201 -0.00245 -0.00446 2.68142 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.035801 0.001800 NO RMS Displacement 0.006614 0.001200 NO Predicted change in Energy=-1.167740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497408 -0.830188 -0.633210 2 1 0 2.615486 -1.810388 -0.170566 3 1 0 2.357830 -0.962641 -1.706150 4 1 0 3.410416 -0.257335 -0.476623 5 6 0 1.314530 -0.080423 -0.032389 6 6 0 0.029850 -0.862607 -0.375211 7 1 0 0.190585 -1.904392 -0.086263 8 1 0 -0.096320 -0.852737 -1.460443 9 6 0 -1.288541 -0.454657 0.268080 10 1 0 -1.171799 -0.243290 1.329969 11 6 0 -2.380917 -1.478660 0.039188 12 1 0 -2.111352 -2.413566 0.528046 13 1 0 -3.328142 -1.134098 0.450203 14 1 0 -2.511000 -1.673392 -1.025420 15 6 0 1.504406 0.076832 1.476138 16 1 0 0.745925 0.733801 1.902400 17 1 0 1.452072 -0.887613 1.984891 18 1 0 2.479431 0.519651 1.675336 19 8 0 1.327605 1.192055 -0.661145 20 8 0 -1.808584 0.781742 -0.320820 21 8 0 -1.312243 1.852285 0.218311 22 1 0 0.620827 1.726534 -0.288668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090310 0.000000 3 H 1.090057 1.772873 0.000000 4 H 1.089157 1.771316 1.765539 0.000000 5 C 1.523921 2.168953 2.160615 2.149740 0.000000 6 C 2.481221 2.761464 2.683448 3.435821 1.542641 7 H 2.602787 2.428186 2.864940 3.637649 2.143133 8 H 2.722544 3.151947 2.468866 3.690475 2.150885 9 C 3.909829 4.155941 4.177518 4.761693 2.646944 10 H 4.202571 4.364737 4.711026 4.925512 2.839784 11 C 4.966960 5.011794 5.076239 5.941148 3.951774 12 H 5.009618 4.816106 5.202922 6.012372 4.182620 13 H 5.933227 6.014103 6.083546 6.858271 4.785136 14 H 5.094014 5.199077 4.967300 6.113066 4.261261 15 C 2.501617 2.740025 3.454821 2.749149 1.528540 16 H 3.455875 3.776949 4.300905 3.706968 2.174783 17 H 2.819659 2.617450 3.801290 3.208023 2.177129 18 H 2.674279 2.975726 3.694106 2.470094 2.152535 19 O 2.336382 3.303629 2.606935 2.544186 1.419403 20 O 4.608413 5.129728 4.724512 5.323713 3.252746 21 O 4.736474 5.384557 5.009669 5.218902 3.270802 22 H 3.190155 4.062318 3.501156 3.428246 1.952433 6 7 8 9 10 6 C 0.000000 7 H 1.092998 0.000000 8 H 1.092586 1.754043 0.000000 9 C 1.522630 2.101215 2.137207 0.000000 10 H 2.176041 2.573143 3.051963 1.088996 0.000000 11 C 2.522508 2.609523 2.803580 1.514681 2.157364 12 H 2.793939 2.436298 3.232744 2.140542 2.497186 13 H 3.468591 3.641784 3.764891 2.157494 2.493460 14 H 2.745189 2.869485 2.587161 2.157050 3.063741 15 C 2.546439 2.844727 3.471301 3.089083 2.699243 16 H 2.872071 3.350111 3.812505 2.867488 2.227117 17 H 2.755616 2.629614 3.777441 3.262798 2.780067 18 H 3.480780 3.770681 4.283812 4.138510 3.746043 19 O 2.446949 3.348326 2.616794 3.227901 3.503109 20 O 2.467120 3.356637 2.627187 1.464900 2.044820 21 O 3.086117 4.057571 3.407906 2.307600 2.376329 22 H 2.657139 3.661926 2.922326 2.951821 3.116680 11 12 13 14 15 11 C 0.000000 12 H 1.088897 0.000000 13 H 1.088527 1.767392 0.000000 14 H 1.090061 1.766588 1.770882 0.000000 15 C 4.424942 4.491621 5.086493 5.044261 0.000000 16 H 4.259540 4.467527 4.711257 4.997427 1.090229 17 H 4.338997 4.141125 5.026576 5.038389 1.091660 18 H 5.503927 5.567344 6.161472 6.083414 1.089240 19 O 4.623453 5.122607 5.321848 4.803996 2.417221 20 O 2.359362 3.319975 2.563977 2.649063 3.834300 21 O 3.502762 4.351091 3.610555 3.926102 3.559195 22 H 4.403546 5.027151 4.931886 4.680880 2.572307 16 17 18 19 20 16 H 0.000000 17 H 1.770432 0.000000 18 H 1.761381 1.769656 0.000000 19 O 2.668354 3.367791 2.690348 0.000000 20 O 3.386816 4.328385 4.737130 3.181173 0.000000 21 O 2.884999 4.274258 4.275001 2.859746 1.297335 22 H 2.408723 3.562836 2.961130 0.961219 2.606856 21 22 21 O 0.000000 22 H 2.002399 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 6 0 2.498178 -0.873184 -0.555700 2 1 0 2.602116 -1.826786 -0.037418 3 1 0 2.376586 -1.064275 -1.621966 4 1 0 3.411809 -0.297245 -0.414859 5 6 0 1.309596 -0.085122 -0.018517 6 6 0 0.026330 -0.878486 -0.340298 7 1 0 0.175579 -1.903440 0.008755 8 1 0 -0.080766 -0.928227 -1.426485 9 6 0 -1.300585 -0.428649 0.255810 10 1 0 -1.201147 -0.159262 1.306265 11 6 0 -2.395060 -1.458124 0.064593 12 1 0 -2.139841 -2.365828 0.609233 13 1 0 -3.347197 -1.086389 0.438943 14 1 0 -2.507687 -1.710984 -0.989736 15 6 0 1.474007 0.154656 1.482119 16 1 0 0.712234 0.838183 1.857741 17 1 0 1.406852 -0.779775 2.042523 18 1 0 2.448100 0.602808 1.673809 19 8 0 1.341492 1.150403 -0.716490 20 8 0 -1.802635 0.775820 -0.409871 21 8 0 -1.309236 1.872064 0.077862 22 1 0 0.631601 1.708379 -0.386853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3166023 1.1544435 0.9498756 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 510.2349203976 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 = 510.2198121724 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003338 0.000285 0.000525 Ang= 0.39 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) = -462.050560892 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 6 0.000018072 0.000003982 -0.000013881 2 1 0.000004845 0.000011189 -0.000006445 3 1 0.000001116 0.000003746 0.000012612 4 1 -0.000008321 -0.000018554 -0.000004513 5 6 -0.000017754 -0.000146540 0.000067476 6 6 -0.000020173 0.000066986 0.000008447 7 1 0.000012513 0.000004023 -0.000012034 8 1 0.000000990 -0.000006939 0.000014107 9 6 0.000043516 -0.000176780 0.000061426 10 1 -0.000023412 0.000024836 -0.000026963 11 6 -0.000011066 -0.000013225 0.000025888 12 1 -0.000006872 0.000003939 -0.000017953 13 1 0.000018840 -0.000009328 -0.000000962 14 1 0.000004580 0.000002048 0.000007740 15 6 -0.000018437 0.000021226 -0.000026316 16 1 0.000044652 -0.000035207 0.000025833 17 1 0.000003146 0.000009082 0.000002542 18 1 -0.000016438 0.000001483 -0.000002587 19 8 -0.000078982 0.000127162 0.000012224 20 8 0.000057809 0.000192203 -0.000015441 21 8 -0.000079400 -0.000042521 -0.000056371 22 1 0.000070779 -0.000022812 -0.000054829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192203 RMS 0.000049630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162874 RMS 0.000032227 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 3 2 4 5 6 7 8 9 DE= -7.85D-07 DEPred=-1.17D-06 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.9221D-01 1.0600D-01 Trust test= 6.72D-01 RLast= 3.53D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00178 0.00287 0.00326 0.00431 0.00495 Eigenvalues --- 0.00755 0.01148 0.03267 0.04097 0.04669 Eigenvalues --- 0.04808 0.05212 0.05403 0.05530 0.05589 Eigenvalues --- 0.05614 0.05701 0.05771 0.06339 0.06800 Eigenvalues --- 0.08147 0.09403 0.12903 0.15899 0.15916 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16008 0.16031 0.16216 0.16699 0.17154 Eigenvalues --- 0.19235 0.20949 0.26171 0.27646 0.28739 Eigenvalues --- 0.29133 0.30319 0.30539 0.33394 0.33813 Eigenvalues --- 0.33928 0.34001 0.34122 0.34164 0.34199 Eigenvalues --- 0.34211 0.34244 0.34272 0.34291 0.34497 Eigenvalues --- 0.35112 0.42662 0.47623 0.53072 0.56839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.23668116D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60252 0.50924 -0.10791 -0.02560 0.02176 Iteration 1 RMS(Cart)= 0.00282390 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000397 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 2.06039 -0.00001 0.00001 -0.00004 -0.00002 2.06036 R2 2.05991 -0.00001 -0.00001 -0.00003 -0.00004 2.05987 R3 2.05821 -0.00002 0.00000 -0.00004 -0.00004 2.05817 R4 2.87979 0.00002 -0.00006 0.00009 0.00003 2.87982 R5 2.91517 -0.00002 -0.00006 -0.00014 -0.00020 2.91497 R6 2.88852 0.00000 -0.00003 -0.00001 -0.00004 2.88849 R7 2.68228 0.00011 -0.00008 0.00023 0.00015 2.68244 R8 2.06547 -0.00001 0.00000 -0.00002 -0.00002 2.06545 R9 2.06469 -0.00001 0.00002 -0.00005 -0.00003 2.06465 R10 2.87735 -0.00002 0.00000 -0.00008 -0.00008 2.87727 R11 2.05790 -0.00002 -0.00001 -0.00004 -0.00005 2.05785 R12 2.86233 0.00000 -0.00007 0.00005 -0.00002 2.86232 R13 2.76826 0.00016 0.00033 0.00008 0.00041 2.76867 R14 2.05772 -0.00001 0.00001 -0.00004 -0.00003 2.05769 R15 2.05702 -0.00002 -0.00001 -0.00004 -0.00005 2.05697 R16 2.05992 -0.00001 0.00001 -0.00003 -0.00002 2.05989 R17 2.06023 -0.00004 0.00000 -0.00006 -0.00006 2.06017 R18 2.06294 -0.00001 0.00001 -0.00003 -0.00003 2.06291 R19 2.05836 -0.00001 0.00000 -0.00004 -0.00004 2.05832 R20 1.81644 -0.00009 0.00005 -0.00012 -0.00007 1.81637 R21 2.45161 -0.00009 -0.00013 0.00003 -0.00010 2.45151 A1 1.89894 0.00000 0.00005 -0.00005 0.00000 1.89894 A2 1.89764 -0.00001 -0.00002 -0.00003 -0.00005 1.89759 A3 1.93808 0.00001 0.00002 0.00003 0.00005 1.93812 A4 1.88889 0.00000 0.00002 -0.00003 -0.00001 1.88888 A5 1.92672 -0.00001 -0.00001 -0.00001 -0.00003 1.92670 A6 1.91263 0.00002 -0.00005 0.00009 0.00004 1.91267 A7 1.88528 -0.00001 -0.00004 0.00004 0.00000 1.88529 A8 1.92122 -0.00002 -0.00008 0.00007 -0.00001 1.92121 A9 1.83307 0.00000 0.00004 -0.00003 0.00001 1.83308 A10 1.95512 0.00003 -0.00004 0.00002 -0.00002 1.95510 A11 1.94313 -0.00001 0.00026 -0.00025 0.00002 1.94314 A12 1.92175 0.00000 -0.00014 0.00014 0.00000 1.92175 A13 1.87766 -0.00005 -0.00019 0.00000 -0.00019 1.87747 A14 1.88843 -0.00001 0.00012 -0.00002 0.00010 1.88853 A15 2.08442 0.00010 0.00014 -0.00005 0.00009 2.08451 A16 1.86312 0.00001 -0.00013 0.00004 -0.00010 1.86302 A17 1.84524 0.00000 0.00019 0.00003 0.00022 1.84546 A18 1.89361 -0.00005 -0.00016 0.00002 -0.00014 1.89347 A19 1.95104 0.00003 0.00021 0.00009 0.00029 1.95134 A20 1.96003 -0.00002 0.00002 -0.00001 0.00001 1.96004 A21 1.94300 -0.00002 -0.00002 -0.00017 -0.00018 1.94282 A22 1.93466 -0.00001 -0.00002 0.00005 0.00003 1.93469 A23 1.84029 0.00000 -0.00010 -0.00007 -0.00017 1.84011 A24 1.82743 0.00001 -0.00013 0.00012 -0.00001 1.82741 A25 1.91141 0.00001 -0.00003 0.00009 0.00006 1.91147 A26 1.93533 0.00000 0.00000 -0.00001 0.00000 1.93533 A27 1.93309 -0.00001 0.00001 -0.00006 -0.00005 1.93304 A28 1.89408 0.00000 0.00001 0.00000 0.00001 1.89408 A29 1.89086 -0.00001 -0.00001 -0.00003 -0.00004 1.89082 A30 1.89808 0.00000 0.00002 0.00001 0.00003 1.89811 A31 1.94061 0.00007 0.00001 0.00027 0.00028 1.94088 A32 1.94238 0.00000 0.00013 -0.00010 0.00003 1.94241 A33 1.91081 -0.00001 -0.00012 0.00004 -0.00008 1.91074 A34 1.89316 -0.00003 0.00003 -0.00014 -0.00010 1.89306 A35 1.88208 -0.00002 -0.00012 -0.00001 -0.00013 1.88194 A36 1.89320 0.00000 0.00006 -0.00007 -0.00001 1.89319 A37 1.89659 0.00006 -0.00019 0.00037 0.00018 1.89677 A38 1.97533 0.00013 0.00022 0.00006 0.00029 1.97562 D1 -1.12532 -0.00001 -0.00026 0.00044 0.00017 -1.12515 D2 1.01434 0.00001 -0.00038 0.00053 0.00015 1.01448 D3 3.08251 0.00000 -0.00057 0.00072 0.00015 3.08266 D4 0.98233 -0.00001 -0.00020 0.00039 0.00019 0.98252 D5 3.12199 0.00001 -0.00032 0.00048 0.00016 3.12215 D6 -1.09302 0.00000 -0.00051 0.00067 0.00016 -1.09285 D7 3.06114 -0.00001 -0.00021 0.00039 0.00018 3.06132 D8 -1.08239 0.00001 -0.00033 0.00049 0.00016 -1.08223 D9 0.98579 0.00000 -0.00052 0.00068 0.00016 0.98594 D10 0.88755 0.00000 0.00106 0.00105 0.00211 0.88966 D11 -1.11932 0.00002 0.00125 0.00101 0.00227 -1.11706 D12 2.98792 0.00002 0.00126 0.00104 0.00230 2.99023 D13 -1.23122 0.00001 0.00121 0.00092 0.00213 -1.22909 D14 3.04509 0.00003 0.00141 0.00088 0.00229 3.04738 D15 0.86915 0.00003 0.00141 0.00091 0.00233 0.87148 D16 2.89151 -0.00001 0.00123 0.00090 0.00213 2.89364 D17 0.88463 0.00001 0.00142 0.00087 0.00229 0.88692 D18 -1.29131 0.00001 0.00143 0.00090 0.00233 -1.28898 D19 2.99672 0.00000 -0.00059 0.00172 0.00113 2.99785 D20 -1.17381 0.00001 -0.00045 0.00167 0.00121 -1.17260 D21 0.91892 0.00000 -0.00037 0.00154 0.00117 0.92009 D22 -1.18850 -0.00001 -0.00072 0.00184 0.00112 -1.18739 D23 0.92415 0.00000 -0.00058 0.00178 0.00120 0.92535 D24 3.01688 -0.00001 -0.00050 0.00166 0.00116 3.01804 D25 0.98388 0.00001 -0.00051 0.00164 0.00112 0.98501 D26 3.09653 0.00002 -0.00037 0.00158 0.00121 3.09774 D27 -1.09392 0.00001 -0.00029 0.00146 0.00116 -1.09275 D28 -3.09739 0.00000 -0.00333 0.00140 -0.00193 -3.09932 D29 1.14971 0.00001 -0.00344 0.00149 -0.00195 1.14776 D30 -1.02957 -0.00002 -0.00348 0.00154 -0.00194 -1.03151 D31 -0.75905 0.00002 0.00351 -0.00046 0.00305 -0.75600 D32 -2.94635 0.00002 0.00335 -0.00058 0.00277 -2.94358 D33 1.29407 0.00002 0.00351 -0.00061 0.00290 1.29697 D34 1.35758 0.00001 0.00352 -0.00048 0.00304 1.36062 D35 -0.82972 0.00001 0.00335 -0.00060 0.00276 -0.82696 D36 -2.87248 0.00002 0.00351 -0.00062 0.00289 -2.86959 D37 -2.93250 0.00000 0.00338 -0.00041 0.00297 -2.92953 D38 1.16339 0.00000 0.00322 -0.00053 0.00269 1.16608 D39 -0.87938 0.00001 0.00338 -0.00056 0.00282 -0.87655 D40 1.11803 0.00001 0.00065 -0.00073 -0.00008 1.11795 D41 -3.07538 0.00001 0.00065 -0.00068 -0.00003 -3.07541 D42 -0.96637 0.00001 0.00068 -0.00071 -0.00003 -0.96640 D43 -1.07821 -0.00001 0.00037 -0.00087 -0.00050 -1.07871 D44 1.01156 -0.00001 0.00037 -0.00082 -0.00045 1.01111 D45 3.12058 -0.00001 0.00040 -0.00085 -0.00045 3.12013 D46 -3.05450 -0.00001 0.00057 -0.00087 -0.00030 -3.05480 D47 -0.96472 -0.00001 0.00057 -0.00082 -0.00026 -0.96498 D48 1.14429 -0.00001 0.00059 -0.00085 -0.00026 1.14403 D49 -1.47988 -0.00003 0.00154 -0.00263 -0.00110 -1.48098 D50 0.63915 -0.00001 0.00171 -0.00267 -0.00096 0.63820 D51 2.68142 -0.00001 0.00160 -0.00260 -0.00100 2.68042 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.013988 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-4.890304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497303 -0.829441 -0.633971 2 1 0 2.615436 -1.810439 -0.173063 3 1 0 2.357390 -0.960023 -1.707075 4 1 0 3.410425 -0.257008 -0.476684 5 6 0 1.314671 -0.080552 -0.031534 6 6 0 0.029911 -0.862080 -0.375079 7 1 0 0.190091 -1.903838 -0.085758 8 1 0 -0.095499 -0.852548 -1.460384 9 6 0 -1.288788 -0.453273 0.266932 10 1 0 -1.172566 -0.238589 1.328183 11 6 0 -2.380451 -1.478619 0.040729 12 1 0 -2.110343 -2.412043 0.532078 13 1 0 -3.327920 -1.133584 0.450716 14 1 0 -2.510268 -1.676288 -1.023357 15 6 0 1.505107 0.074288 1.477152 16 1 0 0.746284 0.729659 1.905179 17 1 0 1.454126 -0.891074 1.984272 18 1 0 2.479741 0.517822 1.676559 19 8 0 1.327585 1.192998 -0.658302 20 8 0 -1.809551 0.781257 -0.325782 21 8 0 -1.315149 1.853858 0.210908 22 1 0 0.619941 1.726431 -0.286069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090297 0.000000 3 H 1.090036 1.772847 0.000000 4 H 1.089134 1.771254 1.765497 0.000000 5 C 1.523937 2.168992 2.160595 2.149763 0.000000 6 C 2.481152 2.761365 2.683461 3.435741 1.542536 7 H 2.603477 2.428712 2.866468 3.638053 2.142893 8 H 2.721417 3.150225 2.467604 3.689694 2.150853 9 C 3.909937 4.156736 4.177093 4.761732 2.646885 10 H 4.203224 4.367311 4.711034 4.925616 2.839041 11 C 4.966803 5.011457 5.076504 5.940901 3.951422 12 H 5.009461 4.815822 5.204114 6.011710 4.181414 13 H 5.933149 6.014209 6.083496 6.858116 4.784881 14 H 5.093577 5.197484 4.967353 6.112922 4.261483 15 C 2.501603 2.740116 3.454778 2.749085 1.528521 16 H 3.456030 3.776892 4.301054 3.707348 2.174940 17 H 2.819080 2.616862 3.800879 3.207094 2.177124 18 H 2.674692 2.976628 3.694317 2.470423 2.152446 19 O 2.336471 3.303733 2.606900 2.544352 1.419485 20 O 4.608505 5.130372 4.722650 5.324371 3.254237 21 O 4.738006 5.387393 5.008406 5.221072 3.273633 22 H 3.190299 4.062538 3.500717 3.428872 1.952595 6 7 8 9 10 6 C 0.000000 7 H 1.092989 0.000000 8 H 1.092568 1.753958 0.000000 9 C 1.522585 2.101335 2.137050 0.000000 10 H 2.176187 2.574707 3.051742 1.088968 0.000000 11 C 2.522471 2.608543 2.804695 1.514672 2.157359 12 H 2.793923 2.435568 3.234429 2.140569 2.497421 13 H 3.468527 3.641084 3.765612 2.157466 2.493294 14 H 2.745124 2.867544 2.588561 2.156994 3.063685 15 C 2.546321 2.843402 3.471323 3.090114 2.700003 16 H 2.871654 3.347907 3.813003 2.867873 2.225401 17 H 2.756042 2.628402 3.777364 3.265655 2.784906 18 H 3.480663 3.769973 4.283712 4.139068 3.746047 19 O 2.446941 3.348446 2.617778 3.226712 3.499474 20 O 2.467105 3.356474 2.625761 1.465117 2.044855 21 O 3.086889 4.058822 3.406670 2.307962 2.376335 22 H 2.656397 3.661112 2.922670 2.949604 3.111300 11 12 13 14 15 11 C 0.000000 12 H 1.088881 0.000000 13 H 1.088501 1.767362 0.000000 14 H 1.090048 1.766538 1.770868 0.000000 15 C 4.424070 4.488484 5.086323 5.043838 0.000000 16 H 4.257832 4.462736 4.710230 4.997002 1.090198 17 H 4.338958 4.138557 5.027780 5.037739 1.091647 18 H 5.503016 5.564424 6.161068 6.083079 1.089218 19 O 4.623388 5.121784 5.321337 4.805744 2.417270 20 O 2.359512 3.320175 2.564177 2.648989 3.838924 21 O 3.502747 4.351252 3.610203 3.926022 3.567084 22 H 4.402442 5.025015 4.930328 4.681911 2.573334 16 17 18 19 20 16 H 0.000000 17 H 1.770331 0.000000 18 H 1.761254 1.769622 0.000000 19 O 2.669087 3.367873 2.689778 0.000000 20 O 3.392954 4.334124 4.740970 3.181466 0.000000 21 O 2.895493 4.283498 4.281858 2.859423 1.297283 22 H 2.410619 3.563937 2.961672 0.961180 2.607175 21 22 21 O 0.000000 22 H 2.001948 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 6 0 2.498392 -0.869233 -0.560933 2 1 0 2.603505 -1.825349 -0.047570 3 1 0 2.375576 -1.055044 -1.627971 4 1 0 3.411897 -0.293565 -0.418356 5 6 0 1.310046 -0.084476 -0.018371 6 6 0 0.026906 -0.876972 -0.342280 7 1 0 0.176572 -1.902921 0.003631 8 1 0 -0.080440 -0.923566 -1.428563 9 6 0 -1.300001 -0.429137 0.255240 10 1 0 -1.200216 -0.159850 1.305658 11 6 0 -2.393352 -1.459874 0.064464 12 1 0 -2.136532 -2.367590 0.608300 13 1 0 -3.345587 -1.089547 0.439886 14 1 0 -2.506589 -1.712255 -0.989902 15 6 0 1.476289 0.148080 1.483181 16 1 0 0.714068 0.828391 1.863608 17 1 0 1.411633 -0.789232 2.039023 18 1 0 2.449893 0.596944 1.675572 19 8 0 1.340309 1.154526 -0.710394 20 8 0 -1.804112 0.775127 -0.409732 21 8 0 -1.312819 1.872015 0.078542 22 1 0 0.629517 1.709917 -0.378455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3160432 1.1539540 0.9495126 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 510.1867241877 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 = 510.1716200233 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001310 -0.000196 -0.000368 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050561281 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 6 0.000008209 0.000012017 -0.000000224 2 1 0.000001138 0.000002792 -0.000001544 3 1 -0.000000672 0.000004605 0.000003898 4 1 0.000003134 -0.000007020 0.000000009 5 6 -0.000021842 -0.000065194 0.000019111 6 6 -0.000003052 0.000024009 -0.000001215 7 1 0.000007571 -0.000003026 -0.000011236 8 1 -0.000005997 -0.000004520 0.000001656 9 6 0.000019770 -0.000089817 0.000049577 10 1 -0.000013152 0.000017589 -0.000011114 11 6 -0.000009784 0.000003910 0.000016925 12 1 0.000001349 0.000000623 -0.000007178 13 1 0.000002977 -0.000004023 -0.000000135 14 1 0.000001226 0.000000108 -0.000002494 15 6 -0.000004489 0.000007663 -0.000025242 16 1 0.000004950 0.000006591 0.000008698 17 1 -0.000002062 0.000002124 0.000002077 18 1 -0.000004550 0.000006176 0.000000899 19 8 -0.000012092 0.000042905 0.000012547 20 8 0.000031786 0.000106401 -0.000019243 21 8 -0.000019888 -0.000062675 -0.000014509 22 1 0.000015469 -0.000001239 -0.000021260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106401 RMS 0.000024390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064494 RMS 0.000013160 Search for a local minimum. Step number 10 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 3 2 4 5 6 7 8 9 10 DE= -3.90D-07 DEPred=-4.89D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 1.22D-02 DXMaxT set to 3.52D-01 ITU= 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00174 0.00302 0.00322 0.00429 0.00541 Eigenvalues --- 0.00773 0.01243 0.03273 0.04049 0.04677 Eigenvalues --- 0.04793 0.05303 0.05416 0.05528 0.05612 Eigenvalues --- 0.05639 0.05702 0.05771 0.06324 0.06955 Eigenvalues --- 0.08136 0.09409 0.12867 0.15770 0.15953 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16107 0.16304 0.16791 0.16970 Eigenvalues --- 0.19050 0.20811 0.26036 0.27979 0.28821 Eigenvalues --- 0.29234 0.29889 0.30470 0.32842 0.33831 Eigenvalues --- 0.33927 0.33994 0.34131 0.34162 0.34207 Eigenvalues --- 0.34222 0.34246 0.34271 0.34309 0.34535 Eigenvalues --- 0.35527 0.41310 0.49921 0.52738 0.57634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.82707389D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11144 0.05290 -0.32264 0.13122 0.02708 Iteration 1 RMS(Cart)= 0.00062476 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00000 -0.00003 0.00003 -0.00001 2.06035 R2 2.05987 0.00000 -0.00002 0.00001 -0.00001 2.05986 R3 2.05817 0.00000 -0.00003 0.00002 -0.00001 2.05816 R4 2.87982 0.00000 0.00004 -0.00005 -0.00002 2.87981 R5 2.91497 -0.00001 0.00001 -0.00006 -0.00005 2.91492 R6 2.88849 -0.00001 0.00003 -0.00013 -0.00010 2.88839 R7 2.68244 0.00004 0.00006 0.00010 0.00016 2.68260 R8 2.06545 0.00000 -0.00003 0.00004 0.00001 2.06546 R9 2.06465 0.00000 -0.00003 0.00002 -0.00001 2.06464 R10 2.87727 -0.00001 -0.00002 -0.00005 -0.00007 2.87720 R11 2.05785 -0.00001 -0.00003 0.00000 -0.00004 2.05781 R12 2.86232 0.00000 0.00001 -0.00002 -0.00001 2.86231 R13 2.76867 0.00005 -0.00001 0.00022 0.00021 2.76888 R14 2.05769 0.00000 -0.00004 0.00003 -0.00001 2.05768 R15 2.05697 0.00000 -0.00003 0.00001 -0.00002 2.05695 R16 2.05989 0.00000 -0.00002 0.00002 0.00000 2.05989 R17 2.06017 0.00000 -0.00003 0.00002 -0.00001 2.06016 R18 2.06291 0.00000 -0.00002 0.00002 0.00000 2.06291 R19 2.05832 0.00000 -0.00003 0.00003 0.00000 2.05832 R20 1.81637 -0.00002 -0.00007 0.00000 -0.00007 1.81630 R21 2.45151 -0.00006 -0.00007 0.00001 -0.00006 2.45145 A1 1.89894 0.00000 -0.00002 0.00003 0.00001 1.89895 A2 1.89759 -0.00001 -0.00002 0.00000 -0.00002 1.89757 A3 1.93812 0.00000 0.00001 -0.00001 0.00000 1.93813 A4 1.88888 0.00000 -0.00002 0.00002 0.00000 1.88888 A5 1.92670 -0.00001 -0.00001 -0.00006 -0.00007 1.92663 A6 1.91267 0.00001 0.00006 0.00002 0.00008 1.91275 A7 1.88529 0.00000 0.00000 0.00005 0.00005 1.88534 A8 1.92121 0.00000 0.00003 -0.00003 -0.00001 1.92120 A9 1.83308 -0.00001 -0.00004 -0.00009 -0.00013 1.83295 A10 1.95510 0.00000 0.00006 0.00007 0.00012 1.95523 A11 1.94314 0.00001 -0.00004 0.00006 0.00002 1.94316 A12 1.92175 -0.00001 -0.00001 -0.00006 -0.00007 1.92168 A13 1.87747 0.00001 0.00001 0.00005 0.00006 1.87753 A14 1.88853 0.00001 -0.00002 -0.00001 -0.00003 1.88851 A15 2.08451 -0.00003 0.00005 -0.00010 -0.00005 2.08446 A16 1.86302 -0.00001 -0.00002 -0.00003 -0.00005 1.86297 A17 1.84546 0.00001 0.00000 0.00013 0.00013 1.84559 A18 1.89347 0.00000 -0.00003 -0.00004 -0.00007 1.89340 A19 1.95134 0.00001 0.00004 0.00013 0.00017 1.95151 A20 1.96004 0.00002 0.00003 0.00008 0.00011 1.96015 A21 1.94282 -0.00004 -0.00008 -0.00028 -0.00036 1.94246 A22 1.93469 -0.00001 0.00001 0.00007 0.00008 1.93477 A23 1.84011 0.00000 -0.00006 -0.00009 -0.00015 1.83996 A24 1.82741 0.00002 0.00005 0.00006 0.00011 1.82753 A25 1.91147 0.00000 0.00002 0.00001 0.00003 1.91150 A26 1.93533 0.00000 0.00002 -0.00001 0.00001 1.93534 A27 1.93304 0.00000 -0.00002 -0.00003 -0.00005 1.93299 A28 1.89408 0.00000 -0.00001 0.00003 0.00002 1.89411 A29 1.89082 0.00000 -0.00002 -0.00001 -0.00003 1.89079 A30 1.89811 0.00000 0.00000 0.00001 0.00002 1.89813 A31 1.94088 0.00001 0.00006 0.00011 0.00017 1.94105 A32 1.94241 0.00000 0.00000 -0.00002 -0.00002 1.94238 A33 1.91074 0.00000 0.00003 -0.00009 -0.00006 1.91068 A34 1.89306 -0.00001 -0.00003 0.00000 -0.00002 1.89303 A35 1.88194 -0.00001 -0.00004 -0.00003 -0.00007 1.88187 A36 1.89319 0.00000 -0.00002 0.00002 0.00000 1.89319 A37 1.89677 0.00003 0.00021 -0.00003 0.00018 1.89695 A38 1.97562 -0.00004 0.00000 -0.00012 -0.00012 1.97550 D1 -1.12515 0.00000 0.00002 0.00057 0.00059 -1.12456 D2 1.01448 0.00001 0.00011 0.00067 0.00077 1.01525 D3 3.08266 0.00000 0.00009 0.00053 0.00062 3.08327 D4 0.98252 0.00000 -0.00001 0.00056 0.00055 0.98308 D5 3.12215 0.00001 0.00008 0.00065 0.00073 3.12289 D6 -1.09285 0.00000 0.00007 0.00051 0.00058 -1.09228 D7 3.06132 0.00000 0.00000 0.00056 0.00056 3.06188 D8 -1.08223 0.00001 0.00009 0.00065 0.00074 -1.08149 D9 0.98594 0.00000 0.00007 0.00051 0.00059 0.98653 D10 0.88966 0.00000 -0.00011 0.00011 0.00000 0.88966 D11 -1.11706 0.00000 -0.00008 0.00012 0.00004 -1.11702 D12 2.99023 0.00000 -0.00007 0.00026 0.00019 2.99042 D13 -1.22909 -0.00001 -0.00018 0.00007 -0.00010 -1.22919 D14 3.04738 -0.00001 -0.00014 0.00008 -0.00006 3.04732 D15 0.87148 0.00000 -0.00013 0.00022 0.00009 0.87157 D16 2.89364 0.00000 -0.00018 0.00006 -0.00012 2.89352 D17 0.88692 0.00000 -0.00015 0.00007 -0.00008 0.88684 D18 -1.28898 0.00000 -0.00013 0.00021 0.00008 -1.28890 D19 2.99785 -0.00001 0.00027 -0.00047 -0.00020 2.99766 D20 -1.17260 0.00000 0.00028 -0.00040 -0.00013 -1.17272 D21 0.92009 0.00000 0.00027 -0.00044 -0.00018 0.91991 D22 -1.18739 0.00000 0.00033 -0.00038 -0.00006 -1.18745 D23 0.92535 0.00000 0.00033 -0.00032 0.00001 0.92536 D24 3.01804 0.00000 0.00032 -0.00036 -0.00004 3.01800 D25 0.98501 0.00000 0.00031 -0.00030 0.00000 0.98501 D26 3.09774 0.00000 0.00031 -0.00024 0.00007 3.09781 D27 -1.09275 0.00000 0.00030 -0.00028 0.00002 -1.09273 D28 -3.09932 0.00000 0.00027 0.00019 0.00046 -3.09885 D29 1.14776 0.00000 0.00031 0.00016 0.00047 1.14823 D30 -1.03151 0.00000 0.00027 0.00007 0.00035 -1.03116 D31 -0.75600 0.00001 -0.00038 -0.00019 -0.00056 -0.75656 D32 -2.94358 0.00000 -0.00045 -0.00045 -0.00090 -2.94448 D33 1.29697 -0.00002 -0.00048 -0.00040 -0.00087 1.29610 D34 1.36062 0.00001 -0.00033 -0.00008 -0.00041 1.36021 D35 -0.82696 0.00000 -0.00040 -0.00034 -0.00074 -0.82770 D36 -2.86959 -0.00002 -0.00043 -0.00029 -0.00072 -2.87031 D37 -2.92953 0.00001 -0.00037 -0.00006 -0.00043 -2.92996 D38 1.16608 0.00000 -0.00044 -0.00032 -0.00076 1.16531 D39 -0.87655 -0.00002 -0.00047 -0.00027 -0.00074 -0.87729 D40 1.11795 0.00001 -0.00015 -0.00039 -0.00054 1.11741 D41 -3.07541 0.00001 -0.00013 -0.00036 -0.00049 -3.07590 D42 -0.96640 0.00001 -0.00013 -0.00037 -0.00049 -0.96689 D43 -1.07871 -0.00001 -0.00023 -0.00069 -0.00092 -1.07963 D44 1.01111 -0.00001 -0.00021 -0.00065 -0.00087 1.01025 D45 3.12013 -0.00001 -0.00021 -0.00066 -0.00087 3.11925 D46 -3.05480 -0.00001 -0.00020 -0.00065 -0.00085 -3.05565 D47 -0.96498 -0.00001 -0.00018 -0.00061 -0.00079 -0.96577 D48 1.14403 -0.00001 -0.00018 -0.00062 -0.00080 1.14324 D49 -1.48098 0.00001 -0.00036 -0.00123 -0.00159 -1.48257 D50 0.63820 -0.00001 -0.00039 -0.00128 -0.00167 0.63653 D51 2.68042 -0.00001 -0.00038 -0.00121 -0.00159 2.67883 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003363 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-7.077930D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497340 -0.829472 -0.633882 2 1 0 2.615368 -1.810563 -0.173158 3 1 0 2.357587 -0.959824 -1.707027 4 1 0 3.410468 -0.257127 -0.476337 5 6 0 1.314583 -0.080708 -0.031558 6 6 0 0.029963 -0.862551 -0.374783 7 1 0 0.190309 -1.904226 -0.085232 8 1 0 -0.095498 -0.853339 -1.460078 9 6 0 -1.288733 -0.453626 0.267068 10 1 0 -1.172807 -0.238990 1.328340 11 6 0 -2.380726 -1.478503 0.040351 12 1 0 -2.110808 -2.412363 0.530965 13 1 0 -3.328026 -1.133485 0.450719 14 1 0 -2.510738 -1.675377 -1.023860 15 6 0 1.505205 0.074767 1.476988 16 1 0 0.746452 0.730206 1.905016 17 1 0 1.454464 -0.890412 1.984481 18 1 0 2.479820 0.518505 1.676016 19 8 0 1.327293 1.192707 -0.658803 20 8 0 -1.808676 0.781352 -0.325712 21 8 0 -1.315286 1.853523 0.212688 22 1 0 0.619917 1.726419 -0.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090292 0.000000 3 H 1.090029 1.772841 0.000000 4 H 1.089129 1.771233 1.765486 0.000000 5 C 1.523928 2.168984 2.160532 2.149811 0.000000 6 C 2.481165 2.761105 2.683686 3.435792 1.542507 7 H 2.603556 2.428459 2.866916 3.638039 2.142916 8 H 2.721393 3.149800 2.467782 3.689853 2.150804 9 C 3.909901 4.156571 4.177192 4.761697 2.646790 10 H 4.203447 4.367449 4.711341 4.925810 2.839275 11 C 4.967027 5.011667 5.076806 5.941099 3.951494 12 H 5.009734 4.816087 5.204328 6.012004 4.181668 13 H 5.933268 6.014282 6.083767 6.858188 4.784845 14 H 5.093965 5.197974 4.967828 6.113256 4.261538 15 C 2.501550 2.740422 3.454690 2.748756 1.528470 16 H 3.456040 3.777190 4.301025 3.707109 2.175011 17 H 2.819066 2.617209 3.801011 3.206654 2.177062 18 H 2.674505 2.976974 3.693965 2.469886 2.152358 19 O 2.336416 3.303728 2.606467 2.544589 1.419572 20 O 4.607765 5.129665 4.722020 5.323588 3.253371 21 O 4.738276 5.387434 5.009014 5.221336 3.273701 22 H 3.190288 4.062625 3.500449 3.428943 1.952765 6 7 8 9 10 6 C 0.000000 7 H 1.092995 0.000000 8 H 1.092562 1.753925 0.000000 9 C 1.522548 2.101410 2.136964 0.000000 10 H 2.176261 2.574739 3.051769 1.088948 0.000000 11 C 2.522529 2.609067 2.804350 1.514669 2.157401 12 H 2.793778 2.435783 3.233617 2.140584 2.497840 13 H 3.468566 3.641424 3.765483 2.157464 2.493052 14 H 2.745387 2.868632 2.588322 2.156957 3.063676 15 C 2.546362 2.843571 3.471310 3.090178 2.700424 16 H 2.871883 3.348226 3.813182 2.868155 2.226084 17 H 2.756103 2.628615 3.777399 3.265796 2.785215 18 H 3.480645 3.770077 4.283610 4.139103 3.746513 19 O 2.447001 3.348538 2.617763 3.226645 3.499856 20 O 2.466864 3.356501 2.625639 1.465229 2.044826 21 O 3.087373 4.059095 3.407805 2.307942 2.375624 22 H 2.656801 3.661513 2.923035 2.949921 3.112004 11 12 13 14 15 11 C 0.000000 12 H 1.088876 0.000000 13 H 1.088493 1.767367 0.000000 14 H 1.090049 1.766514 1.770873 0.000000 15 C 4.424594 4.489579 5.086573 5.044308 0.000000 16 H 4.258476 4.464044 4.710594 4.997442 1.090191 17 H 4.339836 4.140073 5.028292 5.038761 1.091647 18 H 5.503485 5.565518 6.161291 6.083430 1.089216 19 O 4.623157 5.121778 5.321109 4.805169 2.417239 20 O 2.359701 3.320390 2.564736 2.648739 3.838072 21 O 3.502465 4.351084 3.609709 3.925722 3.566174 22 H 4.402527 5.025406 4.930403 4.681542 2.573279 16 17 18 19 20 16 H 0.000000 17 H 1.770310 0.000000 18 H 1.761200 1.769619 0.000000 19 O 2.669166 3.367863 2.689656 0.000000 20 O 3.392262 4.333574 4.739958 3.180324 0.000000 21 O 2.894232 4.282516 4.280938 2.859964 1.297251 22 H 2.410689 3.563967 2.961414 0.961144 2.606290 21 22 21 O 0.000000 22 H 2.002600 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 6 0 2.498409 -0.869689 -0.560137 2 1 0 2.603316 -1.825572 -0.046309 3 1 0 2.375855 -1.055975 -1.627115 4 1 0 3.411929 -0.294048 -0.417587 5 6 0 1.309923 -0.084640 -0.018327 6 6 0 0.026908 -0.877582 -0.341504 7 1 0 0.176647 -1.903215 0.005331 8 1 0 -0.080382 -0.925211 -1.427741 9 6 0 -1.300031 -0.429172 0.255415 10 1 0 -1.200637 -0.159239 1.305683 11 6 0 -2.393734 -1.459537 0.064666 12 1 0 -2.137198 -2.367378 0.608418 13 1 0 -3.345827 -1.088909 0.440129 14 1 0 -2.507064 -1.711823 -0.989712 15 6 0 1.476215 0.149529 1.482916 16 1 0 0.714060 0.830201 1.862812 17 1 0 1.411687 -0.787207 2.039740 18 1 0 2.449811 0.598654 1.674720 19 8 0 1.340125 1.153741 -0.711642 20 8 0 -1.803187 0.775116 -0.410484 21 8 0 -1.312931 1.871968 0.078826 22 1 0 0.629598 1.709668 -0.380139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3160959 1.1540188 0.9495868 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 510.1926570176 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 = 510.1775528161 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 0.000016 0.000027 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050561402 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 6 0.000003220 -0.000000561 -0.000003319 2 1 0.000002197 -0.000000293 0.000001246 3 1 -0.000000351 0.000000015 -0.000000421 4 1 0.000001223 -0.000000712 -0.000000274 5 6 -0.000006384 -0.000003403 -0.000001062 6 6 -0.000002327 0.000006450 -0.000002046 7 1 0.000004629 0.000001506 -0.000004145 8 1 -0.000003856 -0.000003510 -0.000004090 9 6 -0.000001053 -0.000042303 0.000020253 10 1 -0.000000613 0.000007422 -0.000001574 11 6 0.000002386 0.000009128 0.000006392 12 1 0.000002668 -0.000001477 -0.000001573 13 1 -0.000000894 -0.000001934 0.000000079 14 1 -0.000000478 -0.000001072 -0.000001852 15 6 0.000001584 -0.000001086 0.000002267 16 1 -0.000006728 0.000003703 -0.000001850 17 1 0.000000047 0.000000858 0.000003909 18 1 -0.000000801 0.000003187 0.000003550 19 8 -0.000001090 0.000002383 0.000002883 20 8 0.000017283 0.000048657 -0.000005683 21 8 -0.000011306 -0.000031699 -0.000010148 22 1 0.000000644 0.000004738 -0.000002543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048657 RMS 0.000010090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033811 RMS 0.000006306 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -1.21D-07 DEPred=-7.08D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.72D-03 DXMaxT set to 3.52D-01 ITU= 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00165 0.00308 0.00332 0.00397 0.00539 Eigenvalues --- 0.00739 0.01135 0.03213 0.03942 0.04660 Eigenvalues --- 0.04823 0.05307 0.05437 0.05531 0.05619 Eigenvalues --- 0.05638 0.05702 0.05757 0.06374 0.06973 Eigenvalues --- 0.08175 0.09411 0.12721 0.15436 0.15960 Eigenvalues --- 0.15988 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.16010 0.16165 0.16439 0.16758 0.16959 Eigenvalues --- 0.19174 0.20502 0.26467 0.27774 0.28790 Eigenvalues --- 0.29201 0.29361 0.30924 0.32190 0.33852 Eigenvalues --- 0.33926 0.34018 0.34132 0.34165 0.34207 Eigenvalues --- 0.34218 0.34246 0.34272 0.34335 0.34577 Eigenvalues --- 0.36070 0.41226 0.49030 0.52975 0.56275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.21839066D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31705 -0.28311 0.02977 -0.14700 0.08329 Iteration 1 RMS(Cart)= 0.00029119 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 0.00000 -0.00001 0.00001 0.00000 2.06036 R2 2.05986 0.00000 -0.00001 0.00001 0.00000 2.05986 R3 2.05816 0.00000 -0.00001 0.00001 0.00000 2.05815 R4 2.87981 0.00001 0.00001 0.00000 0.00002 2.87982 R5 2.91492 0.00000 -0.00001 0.00000 -0.00002 2.91490 R6 2.88839 0.00001 -0.00001 0.00001 -0.00001 2.88838 R7 2.68260 0.00001 0.00007 -0.00001 0.00007 2.68267 R8 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R9 2.06464 0.00000 -0.00001 0.00002 0.00001 2.06465 R10 2.87720 -0.00001 -0.00003 -0.00001 -0.00004 2.87715 R11 2.05781 0.00000 -0.00002 0.00000 -0.00002 2.05780 R12 2.86231 -0.00001 0.00000 -0.00003 -0.00003 2.86228 R13 2.76888 0.00002 0.00007 0.00007 0.00014 2.76902 R14 2.05768 0.00000 -0.00001 0.00002 0.00000 2.05768 R15 2.05695 0.00000 -0.00001 0.00001 0.00000 2.05695 R16 2.05989 0.00000 0.00000 0.00001 0.00000 2.05990 R17 2.06016 0.00001 -0.00001 0.00002 0.00000 2.06017 R18 2.06291 0.00000 0.00000 0.00001 0.00001 2.06292 R19 2.05832 0.00000 -0.00001 0.00001 0.00000 2.05832 R20 1.81630 0.00000 -0.00004 0.00002 -0.00002 1.81628 R21 2.45145 -0.00003 -0.00005 -0.00002 -0.00007 2.45138 A1 1.89895 0.00000 0.00000 0.00001 0.00000 1.89895 A2 1.89757 0.00000 -0.00002 0.00000 -0.00001 1.89756 A3 1.93813 0.00000 0.00000 0.00001 0.00001 1.93814 A4 1.88888 0.00000 -0.00001 0.00001 0.00000 1.88888 A5 1.92663 0.00000 -0.00002 -0.00002 -0.00004 1.92659 A6 1.91275 0.00000 0.00005 -0.00001 0.00004 1.91279 A7 1.88534 0.00000 0.00001 -0.00001 0.00000 1.88534 A8 1.92120 0.00001 0.00002 0.00003 0.00005 1.92125 A9 1.83295 0.00000 -0.00007 0.00002 -0.00004 1.83291 A10 1.95523 -0.00001 0.00006 -0.00005 0.00001 1.95524 A11 1.94316 0.00000 -0.00001 0.00002 0.00002 1.94318 A12 1.92168 0.00000 -0.00003 -0.00001 -0.00003 1.92165 A13 1.87753 0.00000 0.00002 -0.00002 0.00000 1.87752 A14 1.88851 0.00001 -0.00001 0.00006 0.00004 1.88855 A15 2.08446 -0.00002 0.00001 -0.00009 -0.00008 2.08438 A16 1.86297 0.00000 -0.00003 0.00000 -0.00003 1.86294 A17 1.84559 0.00001 0.00004 0.00004 0.00009 1.84568 A18 1.89340 0.00001 -0.00003 0.00001 -0.00001 1.89339 A19 1.95151 0.00000 0.00008 -0.00002 0.00006 1.95157 A20 1.96015 0.00001 0.00004 0.00004 0.00009 1.96024 A21 1.94246 -0.00002 -0.00015 -0.00010 -0.00025 1.94222 A22 1.93477 0.00000 0.00003 0.00003 0.00007 1.93484 A23 1.83996 0.00000 -0.00005 -0.00002 -0.00007 1.83989 A24 1.82753 0.00001 0.00003 0.00007 0.00009 1.82762 A25 1.91150 0.00000 0.00000 0.00000 0.00000 1.91150 A26 1.93534 0.00000 0.00001 0.00001 0.00002 1.93536 A27 1.93299 0.00000 -0.00002 0.00000 -0.00002 1.93297 A28 1.89411 0.00000 0.00001 0.00001 0.00002 1.89412 A29 1.89079 0.00000 -0.00001 -0.00001 -0.00002 1.89076 A30 1.89813 0.00000 0.00001 -0.00001 0.00000 1.89813 A31 1.94105 -0.00001 0.00007 -0.00008 -0.00001 1.94104 A32 1.94238 0.00001 0.00000 0.00002 0.00002 1.94241 A33 1.91068 0.00001 0.00000 0.00003 0.00002 1.91070 A34 1.89303 0.00000 -0.00002 0.00000 -0.00002 1.89301 A35 1.88187 0.00000 -0.00004 0.00002 -0.00001 1.88186 A36 1.89319 0.00000 -0.00001 0.00001 0.00000 1.89319 A37 1.89695 0.00001 0.00012 -0.00001 0.00011 1.89706 A38 1.97550 -0.00001 -0.00007 0.00003 -0.00003 1.97546 D1 -1.12456 0.00000 0.00015 -0.00010 0.00005 -1.12451 D2 1.01525 0.00000 0.00025 -0.00015 0.00009 1.01535 D3 3.08327 0.00000 0.00019 -0.00013 0.00006 3.08333 D4 0.98308 0.00000 0.00013 -0.00010 0.00004 0.98312 D5 3.12289 0.00000 0.00023 -0.00015 0.00008 3.12297 D6 -1.09228 0.00000 0.00017 -0.00013 0.00004 -1.09223 D7 3.06188 0.00000 0.00014 -0.00010 0.00004 3.06192 D8 -1.08149 0.00000 0.00024 -0.00016 0.00008 -1.08141 D9 0.98653 0.00000 0.00018 -0.00014 0.00004 0.98657 D10 0.88966 0.00000 0.00002 -0.00005 -0.00003 0.88963 D11 -1.11702 0.00000 0.00005 -0.00007 -0.00002 -1.11703 D12 2.99042 0.00000 0.00009 -0.00007 0.00003 2.99045 D13 -1.22919 -0.00001 -0.00005 -0.00005 -0.00010 -1.22929 D14 3.04732 -0.00001 -0.00002 -0.00006 -0.00008 3.04723 D15 0.87157 0.00000 0.00002 -0.00006 -0.00004 0.87153 D16 2.89352 0.00000 -0.00006 -0.00002 -0.00008 2.89345 D17 0.88684 0.00000 -0.00003 -0.00003 -0.00006 0.88678 D18 -1.28890 0.00000 0.00002 -0.00003 -0.00002 -1.28892 D19 2.99766 0.00000 0.00006 0.00018 0.00025 2.99791 D20 -1.17272 0.00000 0.00009 0.00014 0.00023 -1.17249 D21 0.91991 0.00000 0.00007 0.00019 0.00026 0.92017 D22 -1.18745 0.00000 0.00013 0.00016 0.00029 -1.18715 D23 0.92536 0.00000 0.00016 0.00011 0.00027 0.92563 D24 3.01800 0.00000 0.00014 0.00016 0.00030 3.01830 D25 0.98501 0.00000 0.00015 0.00014 0.00030 0.98531 D26 3.09781 0.00000 0.00018 0.00010 0.00028 3.09809 D27 -1.09273 0.00000 0.00016 0.00014 0.00031 -1.09243 D28 -3.09885 0.00000 0.00020 0.00024 0.00044 -3.09842 D29 1.14823 0.00000 0.00022 0.00023 0.00045 1.14869 D30 -1.03116 0.00001 0.00017 0.00029 0.00045 -1.03071 D31 -0.75656 0.00000 -0.00022 0.00014 -0.00008 -0.75664 D32 -2.94448 0.00000 -0.00037 0.00008 -0.00029 -2.94476 D33 1.29610 -0.00001 -0.00033 0.00003 -0.00030 1.29580 D34 1.36021 0.00000 -0.00016 0.00010 -0.00007 1.36015 D35 -0.82770 0.00000 -0.00031 0.00003 -0.00027 -0.82797 D36 -2.87031 -0.00001 -0.00027 -0.00001 -0.00028 -2.87059 D37 -2.92996 0.00000 -0.00019 0.00012 -0.00007 -2.93002 D38 1.16531 0.00000 -0.00033 0.00006 -0.00027 1.16504 D39 -0.87729 -0.00001 -0.00030 0.00001 -0.00029 -0.87758 D40 1.11741 0.00000 -0.00021 -0.00019 -0.00040 1.11701 D41 -3.07590 0.00001 -0.00019 -0.00018 -0.00037 -3.07626 D42 -0.96689 0.00001 -0.00018 -0.00018 -0.00036 -0.96725 D43 -1.07963 0.00000 -0.00037 -0.00022 -0.00060 -1.08023 D44 1.01025 0.00000 -0.00035 -0.00021 -0.00056 1.00969 D45 3.11925 0.00000 -0.00035 -0.00021 -0.00056 3.11870 D46 -3.05565 -0.00001 -0.00035 -0.00024 -0.00059 -3.05624 D47 -0.96577 -0.00001 -0.00033 -0.00023 -0.00056 -0.96633 D48 1.14324 -0.00001 -0.00032 -0.00023 -0.00055 1.14268 D49 -1.48257 0.00000 -0.00063 -0.00025 -0.00088 -1.48345 D50 0.63653 0.00000 -0.00065 -0.00035 -0.00100 0.63553 D51 2.67883 0.00000 -0.00062 -0.00029 -0.00091 2.67792 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.059986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5425 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5285 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4196 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5225 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0889 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5147 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4652 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0916 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,22) 0.9611 -DE/DX = 0.0 ! ! R21 R(20,21) 1.2973 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7227 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0466 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2248 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3878 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5926 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.0218 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.0767 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.0203 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0263 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.3348 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.1044 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5743 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2034 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.4309 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7403 -DE/DX = 0.0 ! ! A17 A(7,6,9) 105.7447 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4839 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.8133 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.3082 -DE/DX = 0.0 ! ! A21 A(6,9,20) 111.2949 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8544 -DE/DX = 0.0 ! ! A23 A(10,9,20) 105.4222 -DE/DX = 0.0 ! ! A24 A(11,9,20) 104.7096 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.521 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.887 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.7523 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5244 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3341 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7547 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.2142 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.2904 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.4739 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4629 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8233 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4719 -DE/DX = 0.0 ! ! A37 A(5,19,22) 108.687 -DE/DX = 0.0 ! ! A38 A(9,20,21) 113.1878 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.4325 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.1697 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.6586 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.3262 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.9284 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.5828 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.4329 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -61.9649 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 56.5239 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 50.9738 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -64.0004 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 171.3385 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.4276 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 174.5983 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 49.9372 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.7866 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 50.8124 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -73.8487 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.7531 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.1921 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.7072 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -68.0356 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 53.0192 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 172.9185 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 56.437 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 177.4917 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.609 -DE/DX = 0.0 ! ! D28 D(1,5,19,22) -177.5513 -DE/DX = 0.0 ! ! D29 D(6,5,19,22) 65.7888 -DE/DX = 0.0 ! ! D30 D(15,5,19,22) -59.0812 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -43.3478 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -168.7061 -DE/DX = 0.0 ! ! D33 D(5,6,9,20) 74.2612 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 77.9346 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -47.4237 -DE/DX = 0.0 ! ! D36 D(7,6,9,20) -164.4565 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -167.8741 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 66.7676 -DE/DX = 0.0 ! ! D39 D(8,6,9,20) -50.2652 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.0228 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -176.236 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -55.3988 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -61.8583 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 57.883 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 178.7201 -DE/DX = 0.0 ! ! D46 D(20,9,11,12) -175.0758 -DE/DX = 0.0 ! ! D47 D(20,9,11,13) -55.3346 -DE/DX = 0.0 ! ! D48 D(20,9,11,14) 65.5026 -DE/DX = 0.0 ! ! D49 D(6,9,20,21) -84.9448 -DE/DX = 0.0 ! ! D50 D(10,9,20,21) 36.4704 -DE/DX = 0.0 ! ! D51 D(11,9,20,21) 153.4854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.497340 -0.829472 -0.633882 2 1 0 2.615368 -1.810563 -0.173158 3 1 0 2.357587 -0.959824 -1.707027 4 1 0 3.410468 -0.257127 -0.476337 5 6 0 1.314583 -0.080708 -0.031558 6 6 0 0.029963 -0.862551 -0.374783 7 1 0 0.190309 -1.904226 -0.085232 8 1 0 -0.095498 -0.853339 -1.460078 9 6 0 -1.288733 -0.453626 0.267068 10 1 0 -1.172807 -0.238990 1.328340 11 6 0 -2.380726 -1.478503 0.040351 12 1 0 -2.110808 -2.412363 0.530965 13 1 0 -3.328026 -1.133485 0.450719 14 1 0 -2.510738 -1.675377 -1.023860 15 6 0 1.505205 0.074767 1.476988 16 1 0 0.746452 0.730206 1.905016 17 1 0 1.454464 -0.890412 1.984481 18 1 0 2.479820 0.518505 1.676016 19 8 0 1.327293 1.192707 -0.658803 20 8 0 -1.808676 0.781352 -0.325712 21 8 0 -1.315286 1.853523 0.212688 22 1 0 0.619917 1.726419 -0.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090292 0.000000 3 H 1.090029 1.772841 0.000000 4 H 1.089129 1.771233 1.765486 0.000000 5 C 1.523928 2.168984 2.160532 2.149811 0.000000 6 C 2.481165 2.761105 2.683686 3.435792 1.542507 7 H 2.603556 2.428459 2.866916 3.638039 2.142916 8 H 2.721393 3.149800 2.467782 3.689853 2.150804 9 C 3.909901 4.156571 4.177192 4.761697 2.646790 10 H 4.203447 4.367449 4.711341 4.925810 2.839275 11 C 4.967027 5.011667 5.076806 5.941099 3.951494 12 H 5.009734 4.816087 5.204328 6.012004 4.181668 13 H 5.933268 6.014282 6.083767 6.858188 4.784845 14 H 5.093965 5.197974 4.967828 6.113256 4.261538 15 C 2.501550 2.740422 3.454690 2.748756 1.528470 16 H 3.456040 3.777190 4.301025 3.707109 2.175011 17 H 2.819066 2.617209 3.801011 3.206654 2.177062 18 H 2.674505 2.976974 3.693965 2.469886 2.152358 19 O 2.336416 3.303728 2.606467 2.544589 1.419572 20 O 4.607765 5.129665 4.722020 5.323588 3.253371 21 O 4.738276 5.387434 5.009014 5.221336 3.273701 22 H 3.190288 4.062625 3.500449 3.428943 1.952765 6 7 8 9 10 6 C 0.000000 7 H 1.092995 0.000000 8 H 1.092562 1.753925 0.000000 9 C 1.522548 2.101410 2.136964 0.000000 10 H 2.176261 2.574739 3.051769 1.088948 0.000000 11 C 2.522529 2.609067 2.804350 1.514669 2.157401 12 H 2.793778 2.435783 3.233617 2.140584 2.497840 13 H 3.468566 3.641424 3.765483 2.157464 2.493052 14 H 2.745387 2.868632 2.588322 2.156957 3.063676 15 C 2.546362 2.843571 3.471310 3.090178 2.700424 16 H 2.871883 3.348226 3.813182 2.868155 2.226084 17 H 2.756103 2.628615 3.777399 3.265796 2.785215 18 H 3.480645 3.770077 4.283610 4.139103 3.746513 19 O 2.447001 3.348538 2.617763 3.226645 3.499856 20 O 2.466864 3.356501 2.625639 1.465229 2.044826 21 O 3.087373 4.059095 3.407805 2.307942 2.375624 22 H 2.656801 3.661513 2.923035 2.949921 3.112004 11 12 13 14 15 11 C 0.000000 12 H 1.088876 0.000000 13 H 1.088493 1.767367 0.000000 14 H 1.090049 1.766514 1.770873 0.000000 15 C 4.424594 4.489579 5.086573 5.044308 0.000000 16 H 4.258476 4.464044 4.710594 4.997442 1.090191 17 H 4.339836 4.140073 5.028292 5.038761 1.091647 18 H 5.503485 5.565518 6.161291 6.083430 1.089216 19 O 4.623157 5.121778 5.321109 4.805169 2.417239 20 O 2.359701 3.320390 2.564736 2.648739 3.838072 21 O 3.502465 4.351084 3.609709 3.925722 3.566174 22 H 4.402527 5.025406 4.930403 4.681542 2.573279 16 17 18 19 20 16 H 0.000000 17 H 1.770310 0.000000 18 H 1.761200 1.769619 0.000000 19 O 2.669166 3.367863 2.689656 0.000000 20 O 3.392262 4.333574 4.739958 3.180324 0.000000 21 O 2.894232 4.282516 4.280938 2.859964 1.297251 22 H 2.410689 3.563967 2.961414 0.961144 2.606290 21 22 21 O 0.000000 22 H 2.002600 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 6 0 2.498409 -0.869689 -0.560137 2 1 0 2.603316 -1.825572 -0.046309 3 1 0 2.375855 -1.055975 -1.627115 4 1 0 3.411929 -0.294048 -0.417587 5 6 0 1.309923 -0.084640 -0.018327 6 6 0 0.026908 -0.877582 -0.341504 7 1 0 0.176647 -1.903215 0.005331 8 1 0 -0.080382 -0.925211 -1.427741 9 6 0 -1.300031 -0.429172 0.255415 10 1 0 -1.200637 -0.159239 1.305683 11 6 0 -2.393734 -1.459537 0.064666 12 1 0 -2.137198 -2.367378 0.608418 13 1 0 -3.345827 -1.088909 0.440129 14 1 0 -2.507064 -1.711823 -0.989712 15 6 0 1.476215 0.149529 1.482916 16 1 0 0.714060 0.830201 1.862812 17 1 0 1.411687 -0.787207 2.039740 18 1 0 2.449811 0.598654 1.674720 19 8 0 1.340125 1.153741 -0.711642 20 8 0 -1.803187 0.775116 -0.410484 21 8 0 -1.312931 1.871968 0.078826 22 1 0 0.629598 1.709668 -0.380139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3160959 1.1540188 0.9495868 ********************************************************************** 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 -- -19.38381 -19.33199 -19.24024 -10.36539 -10.34949 Alpha occ. eigenvalues -- -10.29871 -10.29806 -10.27637 -10.27239 -1.31955 Alpha occ. eigenvalues -- -1.12271 -1.00410 -0.90442 -0.86486 -0.80390 Alpha occ. eigenvalues -- -0.79515 -0.71933 -0.67003 -0.63552 -0.61017 Alpha occ. eigenvalues -- -0.60330 -0.57747 -0.54965 -0.53612 -0.51210 Alpha occ. eigenvalues -- -0.50547 -0.49466 -0.49095 -0.47065 -0.46626 Alpha occ. eigenvalues -- -0.45277 -0.44602 -0.43288 -0.40009 -0.37691 Alpha occ. eigenvalues -- -0.37226 -0.35475 Alpha virt. eigenvalues -- 0.02536 0.03486 0.03527 0.04301 0.05075 Alpha virt. eigenvalues -- 0.05335 0.05862 0.06099 0.06547 0.07462 Alpha virt. eigenvalues -- 0.07755 0.08032 0.09601 0.10496 0.10892 Alpha virt. eigenvalues -- 0.10984 0.11232 0.11645 0.11838 0.12744 Alpha virt. eigenvalues -- 0.12817 0.13342 0.13851 0.13978 0.14459 Alpha virt. eigenvalues -- 0.14901 0.15093 0.15286 0.15792 0.16621 Alpha virt. eigenvalues -- 0.16937 0.17720 0.17912 0.18054 0.18456 Alpha virt. eigenvalues -- 0.19755 0.20787 0.20952 0.21272 0.21973 Alpha virt. eigenvalues -- 0.22376 0.22664 0.23123 0.23898 0.24487 Alpha virt. eigenvalues -- 0.24707 0.25025 0.25733 0.26139 0.26574 Alpha virt. eigenvalues -- 0.26728 0.27387 0.27483 0.28104 0.28982 Alpha virt. eigenvalues -- 0.29132 0.29630 0.30245 0.30407 0.30986 Alpha virt. eigenvalues -- 0.31389 0.31837 0.32101 0.32841 0.33395 Alpha virt. eigenvalues -- 0.33531 0.34370 0.34618 0.35273 0.35813 Alpha virt. eigenvalues -- 0.36243 0.36724 0.37243 0.37580 0.38071 Alpha virt. eigenvalues -- 0.38664 0.38797 0.39221 0.39566 0.40148 Alpha virt. eigenvalues -- 0.40497 0.40755 0.41524 0.41890 0.42079 Alpha virt. eigenvalues -- 0.42718 0.43101 0.43510 0.43762 0.44084 Alpha virt. eigenvalues -- 0.44287 0.44873 0.45399 0.45610 0.45792 Alpha virt. eigenvalues -- 0.46770 0.47132 0.47405 0.48046 0.48328 Alpha virt. eigenvalues -- 0.48848 0.49737 0.49876 0.50423 0.50871 Alpha virt. eigenvalues -- 0.51372 0.52209 0.52479 0.52981 0.53321 Alpha virt. eigenvalues -- 0.54259 0.54880 0.55639 0.55990 0.56228 Alpha virt. eigenvalues -- 0.57265 0.57611 0.58129 0.58759 0.59034 Alpha virt. eigenvalues -- 0.59431 0.59825 0.60252 0.61055 0.61741 Alpha virt. eigenvalues -- 0.62400 0.62414 0.63068 0.63634 0.64137 Alpha virt. eigenvalues -- 0.64401 0.65532 0.67101 0.67561 0.68058 Alpha virt. eigenvalues -- 0.68257 0.69610 0.69963 0.71564 0.71781 Alpha virt. eigenvalues -- 0.72746 0.73496 0.74348 0.74527 0.75149 Alpha virt. eigenvalues -- 0.75340 0.75895 0.76644 0.77093 0.78716 Alpha virt. eigenvalues -- 0.79678 0.80019 0.80333 0.80571 0.81028 Alpha virt. eigenvalues -- 0.81890 0.82487 0.83080 0.83316 0.83535 Alpha virt. eigenvalues -- 0.84242 0.85349 0.85481 0.86649 0.87102 Alpha virt. eigenvalues -- 0.87435 0.88140 0.88446 0.89470 0.89669 Alpha virt. eigenvalues -- 0.90516 0.90722 0.91346 0.92259 0.92679 Alpha virt. eigenvalues -- 0.93159 0.93551 0.94217 0.94976 0.95295 Alpha virt. eigenvalues -- 0.96248 0.96527 0.96988 0.98121 0.98303 Alpha virt. eigenvalues -- 0.98852 0.99802 1.00146 1.01294 1.01767 Alpha virt. eigenvalues -- 1.02227 1.02528 1.03155 1.04312 1.05173 Alpha virt. eigenvalues -- 1.05464 1.05755 1.06460 1.06648 1.07674 Alpha virt. eigenvalues -- 1.08118 1.08984 1.09653 1.10429 1.10601 Alpha virt. eigenvalues -- 1.11197 1.11524 1.12607 1.13213 1.13740 Alpha virt. eigenvalues -- 1.14275 1.14975 1.16174 1.16758 1.17423 Alpha virt. eigenvalues -- 1.17866 1.18403 1.19733 1.20545 1.20680 Alpha virt. eigenvalues -- 1.21308 1.21659 1.22899 1.22922 1.24006 Alpha virt. eigenvalues -- 1.24597 1.26342 1.26885 1.27371 1.27755 Alpha virt. eigenvalues -- 1.28566 1.29601 1.30250 1.30879 1.32191 Alpha virt. eigenvalues -- 1.32545 1.33513 1.34143 1.34547 1.35399 Alpha virt. eigenvalues -- 1.36056 1.37064 1.37344 1.38477 1.39439 Alpha virt. eigenvalues -- 1.39956 1.40056 1.40778 1.42516 1.42609 Alpha virt. eigenvalues -- 1.42905 1.44002 1.44758 1.45342 1.45906 Alpha virt. eigenvalues -- 1.46552 1.47978 1.48647 1.48826 1.49514 Alpha virt. eigenvalues -- 1.50486 1.51181 1.52244 1.52744 1.53797 Alpha virt. eigenvalues -- 1.54537 1.55130 1.55768 1.56548 1.57790 Alpha virt. eigenvalues -- 1.58197 1.58646 1.58953 1.59914 1.60588 Alpha virt. eigenvalues -- 1.61136 1.61280 1.61739 1.62138 1.62919 Alpha virt. eigenvalues -- 1.63224 1.63906 1.65154 1.65591 1.66089 Alpha virt. eigenvalues -- 1.66828 1.67598 1.67876 1.68787 1.69098 Alpha virt. eigenvalues -- 1.70243 1.70605 1.71937 1.72822 1.73312 Alpha virt. eigenvalues -- 1.74692 1.75052 1.75638 1.76319 1.77142 Alpha virt. eigenvalues -- 1.77340 1.78707 1.79322 1.80046 1.80296 Alpha virt. eigenvalues -- 1.80568 1.81906 1.82697 1.83817 1.84748 Alpha virt. eigenvalues -- 1.85040 1.85861 1.86327 1.88186 1.89182 Alpha virt. eigenvalues -- 1.89727 1.90819 1.91200 1.92326 1.93129 Alpha virt. eigenvalues -- 1.94751 1.95223 1.95596 1.96711 1.96945 Alpha virt. eigenvalues -- 1.97906 1.98663 1.99850 2.01085 2.02455 Alpha virt. eigenvalues -- 2.02894 2.03339 2.04336 2.06501 2.07337 Alpha virt. eigenvalues -- 2.07971 2.08354 2.08841 2.09971 2.10772 Alpha virt. eigenvalues -- 2.10965 2.13012 2.13809 2.14729 2.15559 Alpha virt. eigenvalues -- 2.16216 2.16700 2.18077 2.19904 2.20000 Alpha virt. eigenvalues -- 2.20564 2.21330 2.21794 2.23681 2.25596 Alpha virt. eigenvalues -- 2.25821 2.26909 2.29288 2.30765 2.31279 Alpha virt. eigenvalues -- 2.32673 2.32851 2.34685 2.35643 2.36674 Alpha virt. eigenvalues -- 2.37467 2.38894 2.39730 2.40326 2.40509 Alpha virt. eigenvalues -- 2.42033 2.44518 2.45766 2.48600 2.48881 Alpha virt. eigenvalues -- 2.50348 2.51947 2.52517 2.55438 2.55897 Alpha virt. eigenvalues -- 2.58841 2.59724 2.60704 2.61598 2.63025 Alpha virt. eigenvalues -- 2.66071 2.68192 2.68545 2.69817 2.71988 Alpha virt. eigenvalues -- 2.73948 2.75507 2.78190 2.79875 2.81539 Alpha virt. eigenvalues -- 2.84758 2.86741 2.89817 2.92907 2.93182 Alpha virt. eigenvalues -- 2.95992 2.96537 2.97761 3.00194 3.01685 Alpha virt. eigenvalues -- 3.04240 3.05912 3.07179 3.10926 3.11699 Alpha virt. eigenvalues -- 3.12357 3.14940 3.16010 3.19470 3.21896 Alpha virt. eigenvalues -- 3.23417 3.24842 3.26859 3.28263 3.29413 Alpha virt. eigenvalues -- 3.30658 3.31450 3.33389 3.34886 3.36290 Alpha virt. eigenvalues -- 3.37488 3.38708 3.40023 3.42164 3.44151 Alpha virt. eigenvalues -- 3.44644 3.46196 3.46553 3.46907 3.48428 Alpha virt. eigenvalues -- 3.50139 3.50651 3.52825 3.53237 3.53944 Alpha virt. eigenvalues -- 3.55247 3.56280 3.56929 3.58142 3.59269 Alpha virt. eigenvalues -- 3.59942 3.60563 3.61669 3.62137 3.63647 Alpha virt. eigenvalues -- 3.64923 3.66199 3.66833 3.67751 3.69489 Alpha virt. eigenvalues -- 3.70955 3.71527 3.72867 3.73380 3.73997 Alpha virt. eigenvalues -- 3.74495 3.74926 3.76247 3.78327 3.79989 Alpha virt. eigenvalues -- 3.80334 3.80926 3.82456 3.83345 3.85899 Alpha virt. eigenvalues -- 3.86761 3.88368 3.89226 3.90955 3.91183 Alpha virt. eigenvalues -- 3.92945 3.93976 3.96342 3.96662 3.97754 Alpha virt. eigenvalues -- 3.98064 3.99575 4.00492 4.02353 4.03242 Alpha virt. eigenvalues -- 4.03867 4.04119 4.05200 4.05769 4.08005 Alpha virt. eigenvalues -- 4.09325 4.10243 4.11534 4.12406 4.13226 Alpha virt. eigenvalues -- 4.14216 4.15551 4.16305 4.17344 4.20061 Alpha virt. eigenvalues -- 4.22403 4.23559 4.24446 4.25279 4.26348 Alpha virt. eigenvalues -- 4.28277 4.28684 4.30047 4.31187 4.34886 Alpha virt. eigenvalues -- 4.36553 4.37685 4.38929 4.40658 4.41364 Alpha virt. eigenvalues -- 4.42178 4.44010 4.45953 4.46422 4.48022 Alpha virt. eigenvalues -- 4.48994 4.50408 4.52695 4.54104 4.54863 Alpha virt. eigenvalues -- 4.55471 4.57796 4.58687 4.59527 4.61389 Alpha virt. eigenvalues -- 4.62951 4.63871 4.64259 4.65819 4.66415 Alpha virt. eigenvalues -- 4.68200 4.69739 4.70365 4.72372 4.72678 Alpha virt. eigenvalues -- 4.75725 4.76510 4.78188 4.79126 4.80392 Alpha virt. eigenvalues -- 4.82457 4.83502 4.86146 4.86953 4.89891 Alpha virt. eigenvalues -- 4.90839 4.91699 4.94119 4.94709 4.96077 Alpha virt. eigenvalues -- 4.97960 4.98143 4.99790 5.01708 5.03090 Alpha virt. eigenvalues -- 5.04994 5.07087 5.08743 5.10630 5.11642 Alpha virt. eigenvalues -- 5.13431 5.14476 5.15734 5.16540 5.17835 Alpha virt. eigenvalues -- 5.18449 5.19231 5.20063 5.20998 5.24455 Alpha virt. eigenvalues -- 5.25151 5.25424 5.27849 5.28858 5.30743 Alpha virt. eigenvalues -- 5.31852 5.32304 5.33337 5.36187 5.38420 Alpha virt. eigenvalues -- 5.38959 5.41167 5.43269 5.43771 5.46503 Alpha virt. eigenvalues -- 5.48908 5.51700 5.52075 5.54009 5.56162 Alpha virt. eigenvalues -- 5.57846 5.59370 5.60751 5.63647 5.64629 Alpha virt. eigenvalues -- 5.65536 5.70621 5.73178 5.77815 5.80325 Alpha virt. eigenvalues -- 5.83728 5.86419 5.87246 5.88020 5.90296 Alpha virt. eigenvalues -- 5.90546 5.93602 5.95733 5.96214 5.97385 Alpha virt. eigenvalues -- 6.00069 6.01241 6.03057 6.05702 6.10773 Alpha virt. eigenvalues -- 6.14912 6.18533 6.23220 6.27174 6.34994 Alpha virt. eigenvalues -- 6.37961 6.44180 6.46839 6.49262 6.51629 Alpha virt. eigenvalues -- 6.53959 6.57521 6.58460 6.58840 6.61698 Alpha virt. eigenvalues -- 6.63582 6.64441 6.66185 6.68629 6.72012 Alpha virt. eigenvalues -- 6.73683 6.75001 6.78904 6.83241 6.84400 Alpha virt. eigenvalues -- 6.88867 6.94318 7.01355 7.03336 7.11170 Alpha virt. eigenvalues -- 7.14054 7.16190 7.19054 7.24921 7.27341 Alpha virt. eigenvalues -- 7.28543 7.31157 7.38465 7.41299 7.48190 Alpha virt. eigenvalues -- 7.57950 7.73476 7.82565 7.95836 8.02968 Alpha virt. eigenvalues -- 8.35646 8.43901 14.08777 15.36628 16.82421 Alpha virt. eigenvalues -- 17.58927 17.82500 17.98857 18.23809 18.35301 Alpha virt. eigenvalues -- 19.64069 Beta occ. eigenvalues -- -19.37414 -19.31600 -19.24000 -10.36573 -10.34950 Beta occ. eigenvalues -- -10.29866 -10.29776 -10.27638 -10.27239 -1.29076 Beta occ. eigenvalues -- -1.12201 -0.97937 -0.89807 -0.85334 -0.80305 Beta occ. eigenvalues -- -0.79505 -0.71347 -0.66690 -0.61976 -0.60189 Beta occ. eigenvalues -- -0.57557 -0.56681 -0.54345 -0.51752 -0.50738 Beta occ. eigenvalues -- -0.50194 -0.49355 -0.47665 -0.46987 -0.46502 Beta occ. eigenvalues -- -0.45016 -0.43867 -0.43132 -0.39639 -0.35994 Beta occ. eigenvalues -- -0.35289 Beta virt. eigenvalues -- -0.04598 0.02541 0.03492 0.03554 0.04312 Beta virt. eigenvalues -- 0.05080 0.05378 0.05862 0.06125 0.06563 Beta virt. eigenvalues -- 0.07495 0.07776 0.08030 0.09617 0.10514 Beta virt. eigenvalues -- 0.10917 0.11033 0.11272 0.11716 0.11861 Beta virt. eigenvalues -- 0.12813 0.12830 0.13386 0.13869 0.14035 Beta virt. eigenvalues -- 0.14546 0.14919 0.15250 0.15490 0.15817 Beta virt. eigenvalues -- 0.16788 0.16952 0.17761 0.17945 0.18143 Beta virt. eigenvalues -- 0.18493 0.19827 0.20879 0.21014 0.21605 Beta virt. eigenvalues -- 0.22087 0.22449 0.22899 0.23162 0.23954 Beta virt. eigenvalues -- 0.24544 0.24829 0.25101 0.25898 0.26358 Beta virt. eigenvalues -- 0.26732 0.26763 0.27410 0.27555 0.28401 Beta virt. eigenvalues -- 0.29038 0.29210 0.29839 0.30248 0.30514 Beta virt. eigenvalues -- 0.31030 0.31411 0.31878 0.32216 0.32904 Beta virt. eigenvalues -- 0.33402 0.33531 0.34433 0.34733 0.35315 Beta virt. eigenvalues -- 0.35869 0.36286 0.36734 0.37258 0.37685 Beta virt. eigenvalues -- 0.38085 0.38783 0.38839 0.39246 0.39601 Beta virt. eigenvalues -- 0.40184 0.40574 0.40786 0.41546 0.41918 Beta virt. eigenvalues -- 0.42101 0.42757 0.43145 0.43583 0.43861 Beta virt. eigenvalues -- 0.44122 0.44300 0.44902 0.45454 0.45684 Beta virt. eigenvalues -- 0.45812 0.46765 0.47134 0.47451 0.48098 Beta virt. eigenvalues -- 0.48361 0.48876 0.49799 0.49896 0.50424 Beta virt. eigenvalues -- 0.50881 0.51398 0.52227 0.52491 0.52990 Beta virt. eigenvalues -- 0.53339 0.54285 0.54891 0.55668 0.56052 Beta virt. eigenvalues -- 0.56262 0.57291 0.57648 0.58148 0.58809 Beta virt. eigenvalues -- 0.59074 0.59450 0.59831 0.60298 0.61211 Beta virt. eigenvalues -- 0.61806 0.62415 0.62448 0.63135 0.63697 Beta virt. eigenvalues -- 0.64216 0.64427 0.65577 0.67131 0.67611 Beta virt. eigenvalues -- 0.68107 0.68275 0.69631 0.70002 0.71592 Beta virt. eigenvalues -- 0.71798 0.72846 0.73542 0.74373 0.74617 Beta virt. eigenvalues -- 0.75212 0.75451 0.75979 0.76710 0.77188 Beta virt. eigenvalues -- 0.78747 0.79741 0.80035 0.80429 0.80607 Beta virt. eigenvalues -- 0.81059 0.81921 0.82539 0.83162 0.83443 Beta virt. eigenvalues -- 0.83609 0.84283 0.85379 0.85527 0.86727 Beta virt. eigenvalues -- 0.87146 0.87599 0.88166 0.88532 0.89513 Beta virt. eigenvalues -- 0.89749 0.90537 0.90756 0.91353 0.92337 Beta virt. eigenvalues -- 0.92761 0.93218 0.93600 0.94297 0.95018 Beta virt. eigenvalues -- 0.95333 0.96308 0.96575 0.97109 0.98315 Beta virt. eigenvalues -- 0.98354 0.98899 0.99870 1.00242 1.01431 Beta virt. eigenvalues -- 1.01870 1.02421 1.02603 1.03208 1.04350 Beta virt. eigenvalues -- 1.05200 1.05562 1.05922 1.06532 1.06961 Beta virt. eigenvalues -- 1.07823 1.08181 1.09027 1.09715 1.10467 Beta virt. eigenvalues -- 1.10615 1.11294 1.11649 1.12659 1.13253 Beta virt. eigenvalues -- 1.13795 1.14284 1.15007 1.16202 1.16790 Beta virt. eigenvalues -- 1.17478 1.17951 1.18445 1.19830 1.20635 Beta virt. eigenvalues -- 1.20707 1.21389 1.21680 1.22950 1.23041 Beta virt. eigenvalues -- 1.24048 1.24693 1.26362 1.26931 1.27408 Beta virt. eigenvalues -- 1.27809 1.28861 1.29669 1.30310 1.30901 Beta virt. eigenvalues -- 1.32251 1.32681 1.33579 1.34193 1.34589 Beta virt. eigenvalues -- 1.35456 1.36108 1.37130 1.37374 1.38515 Beta virt. eigenvalues -- 1.39508 1.40055 1.40167 1.40814 1.42603 Beta virt. eigenvalues -- 1.42827 1.43058 1.44073 1.44906 1.45453 Beta virt. eigenvalues -- 1.45963 1.46681 1.48004 1.48689 1.48869 Beta virt. eigenvalues -- 1.49539 1.50587 1.51198 1.52322 1.52834 Beta virt. eigenvalues -- 1.53885 1.54579 1.55161 1.55871 1.56581 Beta virt. eigenvalues -- 1.57811 1.58236 1.58670 1.58973 1.59971 Beta virt. eigenvalues -- 1.60684 1.61185 1.61357 1.61779 1.62184 Beta virt. eigenvalues -- 1.62940 1.63279 1.63932 1.65187 1.65622 Beta virt. eigenvalues -- 1.66147 1.66907 1.67658 1.67926 1.68837 Beta virt. eigenvalues -- 1.69148 1.70284 1.70640 1.72030 1.72906 Beta virt. eigenvalues -- 1.73363 1.74835 1.75123 1.75731 1.76403 Beta virt. eigenvalues -- 1.77296 1.77368 1.78772 1.79382 1.80097 Beta virt. eigenvalues -- 1.80336 1.80623 1.81947 1.82801 1.83911 Beta virt. eigenvalues -- 1.84824 1.85211 1.86134 1.86381 1.88281 Beta virt. eigenvalues -- 1.89317 1.89812 1.90928 1.91310 1.92372 Beta virt. eigenvalues -- 1.93241 1.94814 1.95266 1.95672 1.96817 Beta virt. eigenvalues -- 1.97100 1.97974 1.98801 2.00035 2.01265 Beta virt. eigenvalues -- 2.02513 2.03017 2.03475 2.04419 2.06660 Beta virt. eigenvalues -- 2.07410 2.08006 2.08412 2.08997 2.10295 Beta virt. eigenvalues -- 2.10833 2.11152 2.13340 2.13894 2.14901 Beta virt. eigenvalues -- 2.15839 2.16478 2.16883 2.18186 2.20118 Beta virt. eigenvalues -- 2.20402 2.20662 2.21499 2.22114 2.24184 Beta virt. eigenvalues -- 2.25902 2.26035 2.27052 2.29613 2.31003 Beta virt. eigenvalues -- 2.31403 2.32918 2.33258 2.34971 2.35951 Beta virt. eigenvalues -- 2.36865 2.37676 2.39330 2.40252 2.40492 Beta virt. eigenvalues -- 2.41126 2.42258 2.44642 2.46081 2.48799 Beta virt. eigenvalues -- 2.49395 2.50610 2.52398 2.52797 2.55760 Beta virt. eigenvalues -- 2.56066 2.59232 2.59947 2.60871 2.61869 Beta virt. eigenvalues -- 2.63230 2.66388 2.68512 2.68820 2.70131 Beta virt. eigenvalues -- 2.72256 2.74334 2.75896 2.78412 2.80238 Beta virt. eigenvalues -- 2.81862 2.85222 2.87168 2.90239 2.93255 Beta virt. eigenvalues -- 2.93430 2.96198 2.96756 2.97928 3.00423 Beta virt. eigenvalues -- 3.01885 3.04649 3.06020 3.07403 3.11126 Beta virt. eigenvalues -- 3.11934 3.12768 3.15100 3.16100 3.19570 Beta virt. eigenvalues -- 3.22400 3.23486 3.25009 3.26929 3.28709 Beta virt. eigenvalues -- 3.29477 3.30753 3.31870 3.33424 3.35288 Beta virt. eigenvalues -- 3.36457 3.38048 3.38823 3.40209 3.42198 Beta virt. eigenvalues -- 3.44236 3.44751 3.46304 3.46612 3.47008 Beta virt. eigenvalues -- 3.48471 3.50245 3.50725 3.52879 3.53355 Beta virt. eigenvalues -- 3.54044 3.55299 3.56352 3.57008 3.58200 Beta virt. eigenvalues -- 3.59352 3.60026 3.60619 3.61717 3.62186 Beta virt. eigenvalues -- 3.63694 3.64939 3.66230 3.66866 3.67784 Beta virt. eigenvalues -- 3.69526 3.71003 3.71547 3.72995 3.73413 Beta virt. eigenvalues -- 3.74041 3.74580 3.75007 3.76268 3.78402 Beta virt. eigenvalues -- 3.80047 3.80371 3.80953 3.82483 3.83371 Beta virt. eigenvalues -- 3.85959 3.86802 3.88395 3.89278 3.91000 Beta virt. eigenvalues -- 3.91263 3.92984 3.94014 3.96418 3.96759 Beta virt. eigenvalues -- 3.97795 3.98105 3.99722 4.00532 4.02454 Beta virt. eigenvalues -- 4.03327 4.03906 4.04206 4.05290 4.05850 Beta virt. eigenvalues -- 4.08052 4.09423 4.10272 4.11651 4.12441 Beta virt. eigenvalues -- 4.13325 4.14344 4.15618 4.16392 4.17412 Beta virt. eigenvalues -- 4.20201 4.22491 4.23635 4.24556 4.25378 Beta virt. eigenvalues -- 4.26504 4.28415 4.28750 4.30100 4.31311 Beta virt. eigenvalues -- 4.34982 4.36673 4.38119 4.39084 4.40754 Beta virt. eigenvalues -- 4.41782 4.42370 4.44025 4.46152 4.46526 Beta virt. eigenvalues -- 4.48093 4.49229 4.50578 4.52788 4.54795 Beta virt. eigenvalues -- 4.55147 4.55518 4.58048 4.58865 4.59602 Beta virt. eigenvalues -- 4.61685 4.63043 4.64010 4.64960 4.65892 Beta virt. eigenvalues -- 4.66590 4.68366 4.69948 4.70568 4.72599 Beta virt. eigenvalues -- 4.73087 4.76276 4.76879 4.78298 4.79327 Beta virt. eigenvalues -- 4.80699 4.82762 4.83597 4.86239 4.87082 Beta virt. eigenvalues -- 4.90187 4.90913 4.92013 4.94198 4.94808 Beta virt. eigenvalues -- 4.96180 4.98015 4.98183 5.00055 5.01803 Beta virt. eigenvalues -- 5.03194 5.05091 5.07210 5.08846 5.10677 Beta virt. eigenvalues -- 5.11681 5.13535 5.14550 5.15769 5.16596 Beta virt. eigenvalues -- 5.17876 5.18559 5.19277 5.20105 5.21154 Beta virt. eigenvalues -- 5.24527 5.25257 5.25470 5.27942 5.28925 Beta virt. eigenvalues -- 5.30786 5.31900 5.32335 5.33402 5.36291 Beta virt. eigenvalues -- 5.38459 5.39088 5.41201 5.43415 5.43872 Beta virt. eigenvalues -- 5.46534 5.48985 5.51787 5.52096 5.54033 Beta virt. eigenvalues -- 5.56224 5.57961 5.59442 5.60911 5.63678 Beta virt. eigenvalues -- 5.64667 5.65569 5.70734 5.73258 5.78326 Beta virt. eigenvalues -- 5.80475 5.83778 5.86585 5.87341 5.88174 Beta virt. eigenvalues -- 5.90371 5.91054 5.93854 5.95892 5.96385 Beta virt. eigenvalues -- 5.97766 6.00883 6.02265 6.03306 6.05793 Beta virt. eigenvalues -- 6.11405 6.15311 6.18738 6.24394 6.28942 Beta virt. eigenvalues -- 6.37528 6.38672 6.45923 6.47222 6.50508 Beta virt. eigenvalues -- 6.52761 6.56006 6.57890 6.59053 6.60274 Beta virt. eigenvalues -- 6.62304 6.64383 6.66157 6.67198 6.69831 Beta virt. eigenvalues -- 6.73495 6.74197 6.75798 6.79224 6.84495 Beta virt. eigenvalues -- 6.88764 6.91945 6.97018 7.04357 7.07046 Beta virt. eigenvalues -- 7.11410 7.15011 7.19124 7.20027 7.26427 Beta virt. eigenvalues -- 7.28282 7.30228 7.32653 7.38937 7.42822 Beta virt. eigenvalues -- 7.50563 7.58459 7.73739 7.83426 7.97083 Beta virt. eigenvalues -- 8.03209 8.36000 8.44733 14.11368 15.38113 Beta virt. eigenvalues -- 16.82458 17.58934 17.82499 17.98871 18.23815 Beta virt. eigenvalues -- 18.35304 19.64085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.289256 0.474168 0.470758 0.445013 -0.744443 -0.062357 2 H 0.474168 0.374909 0.006751 -0.004933 -0.088518 0.014838 3 H 0.470758 0.006751 0.411161 -0.012037 -0.057083 -0.028655 4 H 0.445013 -0.004933 -0.012037 0.424794 -0.080114 -0.000486 5 C -0.744443 -0.088518 -0.057083 -0.080114 6.256559 -0.235386 6 C -0.062357 0.014838 -0.028655 -0.000486 -0.235386 6.849488 7 H -0.052633 -0.022801 0.000787 -0.005334 -0.034405 0.030899 8 H -0.123616 -0.001769 -0.042044 -0.005700 -0.159804 0.492030 9 C -0.033491 -0.009703 0.011221 -0.001945 -0.019303 -0.398187 10 H 0.002669 0.000253 0.000189 -0.001054 -0.044784 -0.051201 11 C -0.010913 -0.001502 0.001164 -0.000082 -0.006328 0.019596 12 H -0.001248 0.000405 -0.000316 0.000072 0.004208 0.028406 13 H -0.000092 -0.000005 0.000099 -0.000064 -0.001686 0.001752 14 H -0.000239 -0.000496 0.000217 0.000135 0.006921 -0.035497 15 C -0.103903 -0.013055 0.001460 -0.032600 -0.312533 -0.027951 16 H 0.042450 0.003041 -0.000042 0.002634 -0.067468 -0.021416 17 H -0.043660 -0.003290 -0.003483 -0.002507 0.038184 -0.001431 18 H -0.059304 -0.007656 0.000728 -0.022041 -0.055092 -0.007439 19 O 0.024860 0.001751 0.019438 0.023031 -0.839576 0.269275 20 O -0.002404 -0.000134 -0.001053 0.000719 0.005265 0.169238 21 O -0.005861 0.000144 0.000843 -0.001351 -0.032364 0.023484 22 H -0.041795 -0.001681 -0.004883 -0.006585 0.102548 -0.056496 7 8 9 10 11 12 1 C -0.052633 -0.123616 -0.033491 0.002669 -0.010913 -0.001248 2 H -0.022801 -0.001769 -0.009703 0.000253 -0.001502 0.000405 3 H 0.000787 -0.042044 0.011221 0.000189 0.001164 -0.000316 4 H -0.005334 -0.005700 -0.001945 -0.001054 -0.000082 0.000072 5 C -0.034405 -0.159804 -0.019303 -0.044784 -0.006328 0.004208 6 C 0.030899 0.492030 -0.398187 -0.051201 0.019596 0.028406 7 H 0.693041 -0.094188 0.100445 0.012858 0.010722 -0.023815 8 H -0.094188 0.718777 -0.153994 0.034363 -0.089823 0.006832 9 C 0.100445 -0.153994 6.352891 0.431465 -0.490650 -0.023199 10 H 0.012858 0.034363 0.431465 0.626274 -0.204145 0.009744 11 C 0.010722 -0.089823 -0.490650 -0.204145 6.625267 0.384803 12 H -0.023815 0.006832 -0.023199 0.009744 0.384803 0.368192 13 H -0.009554 -0.005242 -0.073760 -0.034928 0.452923 0.001104 14 H 0.013885 -0.029634 -0.041640 -0.022558 0.454260 -0.012044 15 C 0.014758 0.023450 -0.040371 0.009366 -0.006473 0.003228 16 H -0.013284 0.001938 -0.035932 -0.020929 -0.004033 0.002226 17 H 0.003024 0.005476 -0.007222 -0.003715 0.004256 0.000235 18 H 0.009631 0.002297 0.014985 0.008599 -0.000640 -0.000471 19 O 0.010454 -0.005447 0.007650 0.012675 -0.002864 -0.000627 20 O -0.002731 0.013651 -0.226124 -0.096044 0.057848 -0.007518 21 O -0.007873 0.001743 -0.046671 -0.021080 0.010815 -0.000579 22 H -0.000329 0.014166 0.002037 -0.007510 0.006512 -0.000301 13 14 15 16 17 18 1 C -0.000092 -0.000239 -0.103903 0.042450 -0.043660 -0.059304 2 H -0.000005 -0.000496 -0.013055 0.003041 -0.003290 -0.007656 3 H 0.000099 0.000217 0.001460 -0.000042 -0.003483 0.000728 4 H -0.000064 0.000135 -0.032600 0.002634 -0.002507 -0.022041 5 C -0.001686 0.006921 -0.312533 -0.067468 0.038184 -0.055092 6 C 0.001752 -0.035497 -0.027951 -0.021416 -0.001431 -0.007439 7 H -0.009554 0.013885 0.014758 -0.013284 0.003024 0.009631 8 H -0.005242 -0.029634 0.023450 0.001938 0.005476 0.002297 9 C -0.073760 -0.041640 -0.040371 -0.035932 -0.007222 0.014985 10 H -0.034928 -0.022558 0.009366 -0.020929 -0.003715 0.008599 11 C 0.452923 0.454260 -0.006473 -0.004033 0.004256 -0.000640 12 H 0.001104 -0.012044 0.003228 0.002226 0.000235 -0.000471 13 H 0.402218 -0.001746 -0.000574 -0.000581 0.000314 0.000067 14 H -0.001746 0.401802 -0.002318 -0.001142 0.000211 0.000004 15 C -0.000574 -0.002318 6.564257 0.343242 0.351320 0.538624 16 H -0.000581 -0.001142 0.343242 0.488462 -0.027699 -0.053939 17 H 0.000314 0.000211 0.351320 -0.027699 0.360815 0.000005 18 H 0.000067 0.000004 0.538624 -0.053939 0.000005 0.488778 19 O 0.000656 -0.000984 0.095619 0.003674 0.002362 -0.012192 20 O 0.025932 0.022651 0.011516 0.000997 0.000588 -0.002166 21 O -0.003106 -0.002646 0.016989 -0.025601 0.004925 0.005526 22 H 0.000349 0.000690 0.013961 0.007453 -0.005085 0.013618 19 20 21 22 1 C 0.024860 -0.002404 -0.005861 -0.041795 2 H 0.001751 -0.000134 0.000144 -0.001681 3 H 0.019438 -0.001053 0.000843 -0.004883 4 H 0.023031 0.000719 -0.001351 -0.006585 5 C -0.839576 0.005265 -0.032364 0.102548 6 C 0.269275 0.169238 0.023484 -0.056496 7 H 0.010454 -0.002731 -0.007873 -0.000329 8 H -0.005447 0.013651 0.001743 0.014166 9 C 0.007650 -0.226124 -0.046671 0.002037 10 H 0.012675 -0.096044 -0.021080 -0.007510 11 C -0.002864 0.057848 0.010815 0.006512 12 H -0.000627 -0.007518 -0.000579 -0.000301 13 H 0.000656 0.025932 -0.003106 0.000349 14 H -0.000984 0.022651 -0.002646 0.000690 15 C 0.095619 0.011516 0.016989 0.013961 16 H 0.003674 0.000997 -0.025601 0.007453 17 H 0.002362 0.000588 0.004925 -0.005085 18 H -0.012192 -0.002166 0.005526 0.013618 19 O 9.359058 0.008463 -0.022626 0.054713 20 O 0.008463 8.591780 -0.315917 -0.001613 21 O -0.022626 -0.315917 8.821631 0.005207 22 H 0.054713 -0.001613 0.005207 0.693481 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004951 0.003491 -0.000151 0.000365 0.000023 0.004333 2 H 0.003491 0.008093 -0.000523 -0.002268 -0.002233 -0.002843 3 H -0.000151 -0.000523 0.000008 0.000080 -0.001779 0.001178 4 H 0.000365 -0.002268 0.000080 0.000689 0.002036 -0.000270 5 C 0.000023 -0.002233 -0.001779 0.002036 0.008040 0.005880 6 C 0.004333 -0.002843 0.001178 -0.000270 0.005880 -0.013123 7 H -0.007689 -0.001647 0.000623 0.000404 -0.010443 0.008855 8 H -0.000766 -0.002343 0.000244 0.000310 -0.000441 -0.032405 9 C -0.005489 -0.001089 -0.000071 0.001205 0.007128 0.026041 10 H -0.000918 0.000115 -0.000140 0.000206 0.002561 0.013840 11 C 0.000267 0.000016 0.000147 -0.000091 -0.003163 0.019175 12 H 0.000306 -0.000067 0.000049 -0.000018 0.001020 -0.009284 13 H 0.000091 -0.000054 0.000034 0.000012 -0.000332 0.003711 14 H -0.000161 0.000099 -0.000028 -0.000004 -0.000543 0.006408 15 C 0.000655 0.001380 -0.000025 -0.001410 -0.004483 -0.007523 16 H 0.000320 0.000736 0.000011 -0.000349 0.006948 0.002837 17 H -0.000016 -0.000020 0.000004 -0.000111 -0.001637 -0.000691 18 H -0.000582 -0.000822 0.000002 0.000722 -0.002791 0.000178 19 O -0.000729 0.000291 0.000416 -0.001252 -0.000245 -0.004424 20 O 0.001978 -0.000209 0.000156 0.000022 0.000532 -0.031748 21 O -0.000287 0.000145 0.000013 -0.000064 -0.002805 0.011987 22 H 0.000114 -0.000013 -0.000066 0.000057 -0.002371 -0.001436 7 8 9 10 11 12 1 C -0.007689 -0.000766 -0.005489 -0.000918 0.000267 0.000306 2 H -0.001647 -0.002343 -0.001089 0.000115 0.000016 -0.000067 3 H 0.000623 0.000244 -0.000071 -0.000140 0.000147 0.000049 4 H 0.000404 0.000310 0.001205 0.000206 -0.000091 -0.000018 5 C -0.010443 -0.000441 0.007128 0.002561 -0.003163 0.001020 6 C 0.008855 -0.032405 0.026041 0.013840 0.019175 -0.009284 7 H 0.013701 0.013610 -0.009856 -0.004750 -0.006509 0.003520 8 H 0.013610 0.019423 0.006640 0.003143 -0.009928 -0.000045 9 C -0.009856 0.006640 0.036306 0.001695 -0.049913 0.007777 10 H -0.004750 0.003143 0.001695 -0.000351 -0.012176 0.001588 11 C -0.006509 -0.009928 -0.049913 -0.012176 0.042695 -0.001601 12 H 0.003520 -0.000045 0.007777 0.001588 -0.001601 -0.002676 13 H -0.001339 -0.001655 -0.024575 -0.001836 0.015193 -0.001954 14 H -0.002749 -0.000219 -0.001706 -0.000526 -0.000452 0.002504 15 C 0.003607 -0.001815 0.005924 0.002663 0.000497 -0.000974 16 H -0.001896 -0.002648 -0.005692 -0.000119 0.001875 -0.000508 17 H 0.000792 -0.000078 0.000614 0.000687 0.000067 -0.000118 18 H 0.000259 0.000670 0.001420 -0.000438 -0.000110 0.000078 19 O 0.001817 -0.000275 0.003220 0.000201 -0.000503 -0.000013 20 O 0.004682 0.017276 -0.033213 -0.004726 0.016187 0.000105 21 O -0.001558 -0.007986 0.023280 -0.000396 -0.004436 0.000545 22 H 0.000321 0.001458 0.000407 0.000338 -0.000676 0.000122 13 14 15 16 17 18 1 C 0.000091 -0.000161 0.000655 0.000320 -0.000016 -0.000582 2 H -0.000054 0.000099 0.001380 0.000736 -0.000020 -0.000822 3 H 0.000034 -0.000028 -0.000025 0.000011 0.000004 0.000002 4 H 0.000012 -0.000004 -0.001410 -0.000349 -0.000111 0.000722 5 C -0.000332 -0.000543 -0.004483 0.006948 -0.001637 -0.002791 6 C 0.003711 0.006408 -0.007523 0.002837 -0.000691 0.000178 7 H -0.001339 -0.002749 0.003607 -0.001896 0.000792 0.000259 8 H -0.001655 -0.000219 -0.001815 -0.002648 -0.000078 0.000670 9 C -0.024575 -0.001706 0.005924 -0.005692 0.000614 0.001420 10 H -0.001836 -0.000526 0.002663 -0.000119 0.000687 -0.000438 11 C 0.015193 -0.000452 0.000497 0.001875 0.000067 -0.000110 12 H -0.001954 0.002504 -0.000974 -0.000508 -0.000118 0.000078 13 H 0.006802 0.000412 0.000064 0.000259 -0.000034 -0.000001 14 H 0.000412 -0.003305 0.000480 0.000354 0.000034 -0.000047 15 C 0.000064 0.000480 0.002881 -0.006084 0.000751 0.001473 16 H 0.000259 0.000354 -0.006084 0.008175 0.000649 -0.003681 17 H -0.000034 0.000034 0.000751 0.000649 -0.000662 -0.000048 18 H -0.000001 -0.000047 0.001473 -0.003681 -0.000048 0.003023 19 O -0.000060 0.000007 0.001536 -0.001801 0.000070 0.000948 20 O 0.008677 -0.000968 -0.001124 -0.001330 -0.000106 0.000528 21 O -0.000976 -0.000224 -0.001878 0.003634 -0.000439 -0.000985 22 H -0.000131 -0.000166 0.000740 -0.000634 0.000000 0.000088 19 20 21 22 1 C -0.000729 0.001978 -0.000287 0.000114 2 H 0.000291 -0.000209 0.000145 -0.000013 3 H 0.000416 0.000156 0.000013 -0.000066 4 H -0.001252 0.000022 -0.000064 0.000057 5 C -0.000245 0.000532 -0.002805 -0.002371 6 C -0.004424 -0.031748 0.011987 -0.001436 7 H 0.001817 0.004682 -0.001558 0.000321 8 H -0.000275 0.017276 -0.007986 0.001458 9 C 0.003220 -0.033213 0.023280 0.000407 10 H 0.000201 -0.004726 -0.000396 0.000338 11 C -0.000503 0.016187 -0.004436 -0.000676 12 H -0.000013 0.000105 0.000545 0.000122 13 H -0.000060 0.008677 -0.000976 -0.000131 14 H 0.000007 -0.000968 -0.000224 -0.000166 15 C 0.001536 -0.001124 -0.001878 0.000740 16 H -0.001801 -0.001330 0.003634 -0.000634 17 H 0.000070 -0.000106 -0.000439 0.000000 18 H 0.000948 0.000528 -0.000985 0.000088 19 O 0.010914 0.001850 -0.005728 0.002928 20 O 0.001850 0.511289 -0.168204 0.002777 21 O -0.005728 -0.168204 0.824913 -0.003450 22 H 0.002928 0.002777 -0.003450 -0.004530 Mulliken charges and spin densities: 1 2 1 C -1.463217 0.000108 2 H 0.279283 0.000237 3 H 0.224783 0.000179 4 H 0.280436 0.000270 5 C 2.365201 0.000904 6 C -0.972505 0.000676 7 H 0.366443 0.003756 8 H 0.396538 0.002170 9 C 0.681500 -0.009948 10 H 0.359492 0.000660 11 C -1.210712 0.006561 12 H 0.260665 0.000356 13 H 0.245923 0.002307 14 H 0.250170 -0.000799 15 C -1.448011 -0.002665 16 H 0.375949 0.001055 17 H 0.326376 -0.000292 18 H 0.138080 -0.000114 19 O -1.009360 0.009168 20 O -0.252943 0.324433 21 O -0.405633 0.665101 22 H 0.211544 -0.004124 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.678716 0.000794 5 C 2.365201 0.000904 6 C -0.209525 0.006602 9 C 1.040992 -0.009287 11 C -0.453954 0.008425 15 C -0.607606 -0.002016 19 O -0.797817 0.005043 20 O -0.252943 0.324433 21 O -0.405633 0.665101 Electronic spatial extent (au): = 1364.6549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8035 Y= -3.3788 Z= 1.6264 Tot= 3.8350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9426 YY= -58.0124 ZZ= -56.7056 XY= 1.8230 XZ= 0.6486 YZ= 1.6146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2776 YY= -0.7922 ZZ= 0.5146 XY= 1.8230 XZ= 0.6486 YZ= 1.6146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1434 YYY= 6.7777 ZZZ= -3.9234 XYY= -1.7609 XXY= -6.3515 XXZ= 5.0726 XZZ= -5.6623 YZZ= 1.3664 YYZ= 1.7962 XYZ= 1.8469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.6448 YYYY= -455.8058 ZZZZ= -250.0806 XXXY= 2.7580 XXXZ= -2.8636 YYYX= 2.4216 YYYZ= -8.4811 ZZZX= -1.5971 ZZZY= 1.1554 XXYY= -268.6065 XXZZ= -221.4814 YYZZ= -117.6549 XXYZ= 6.4423 YYXZ= 3.1715 ZZXY= -4.0739 N-N= 5.101775528161D+02 E-N=-2.100326174709D+03 KE= 4.593265536452D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00023 -0.26127 -0.09323 -0.08715 2 H(1) 0.00020 0.88732 0.31662 0.29598 3 H(1) 0.00000 -0.01841 -0.00657 -0.00614 4 H(1) 0.00021 0.93719 0.33441 0.31261 5 C(13) -0.00045 -0.51037 -0.18211 -0.17024 6 C(13) 0.01195 13.43686 4.79460 4.48205 7 H(1) 0.00032 1.43879 0.51340 0.47993 8 H(1) -0.00016 -0.71137 -0.25383 -0.23729 9 C(13) -0.01018 -11.44027 -4.08217 -3.81606 10 H(1) 0.00228 10.16949 3.62873 3.39218 11 C(13) 0.00168 1.89077 0.67467 0.63069 12 H(1) 0.00002 0.09072 0.03237 0.03026 13 H(1) -0.00002 -0.10537 -0.03760 -0.03515 14 H(1) -0.00014 -0.64205 -0.22910 -0.21416 15 C(13) -0.00025 -0.27704 -0.09885 -0.09241 16 H(1) -0.00002 -0.07097 -0.02532 -0.02367 17 H(1) 0.00001 0.06512 0.02324 0.02172 18 H(1) 0.00001 0.02552 0.00910 0.00851 19 O(17) -0.00081 0.48997 0.17483 0.16344 20 O(17) 0.04371 -26.49662 -9.45465 -8.83832 21 O(17) 0.03966 -24.04038 -8.57821 -8.01901 22 H(1) -0.00101 -4.49371 -1.60347 -1.49894 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001808 -0.000063 -0.001745 2 Atom 0.000841 0.000222 -0.001063 3 Atom 0.001158 -0.000204 -0.000954 4 Atom 0.001758 -0.000641 -0.001117 5 Atom 0.004752 -0.000202 -0.004551 6 Atom 0.011683 0.002272 -0.013955 7 Atom -0.001240 0.004497 -0.003257 8 Atom -0.001425 0.002632 -0.001207 9 Atom -0.003648 0.013030 -0.009382 10 Atom -0.008720 0.006435 0.002284 11 Atom -0.006278 0.012991 -0.006713 12 Atom -0.002466 0.004393 -0.001926 13 Atom 0.000317 0.004118 -0.004435 14 Atom -0.003241 0.006602 -0.003361 15 Atom 0.002406 -0.001492 -0.000914 16 Atom 0.002314 -0.003535 0.001221 17 Atom 0.000585 -0.000271 -0.000313 18 Atom 0.002134 -0.001404 -0.000730 19 Atom 0.038617 -0.021078 -0.017539 20 Atom 0.583529 -0.860685 0.277156 21 Atom 0.966833 -1.447433 0.480600 22 Atom 0.033130 -0.014867 -0.018263 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001661 -0.000419 -0.000005 2 Atom -0.001504 0.000090 -0.000119 3 Atom -0.001559 -0.000986 0.000661 4 Atom -0.001005 -0.000090 0.000079 5 Atom -0.004145 0.000177 -0.000572 6 Atom -0.019566 -0.004336 0.003099 7 Atom -0.003132 0.000106 -0.001157 8 Atom -0.006030 -0.003581 0.005054 9 Atom -0.005440 0.002419 -0.008088 10 Atom -0.003292 0.004478 -0.013900 11 Atom 0.004849 -0.000179 0.000039 12 Atom 0.000940 -0.000151 -0.001738 13 Atom 0.006808 -0.002170 -0.002659 14 Atom 0.003348 0.000696 0.002747 15 Atom -0.002266 0.003092 -0.001566 16 Atom -0.002608 0.006381 -0.002444 17 Atom -0.001861 0.001854 -0.001397 18 Atom -0.000980 0.001839 -0.000443 19 Atom -0.020725 -0.026571 0.008675 20 Atom -0.115565 -1.309991 0.046891 21 Atom -0.132544 -2.135609 0.094024 22 Atom -0.006587 -0.009048 0.002599 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.246 -0.088 -0.082 0.1963 0.1871 0.9625 1 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 0.4657 0.8460 -0.2594 Bcc 0.0028 0.377 0.134 0.126 0.8629 -0.4992 -0.0789 Baa -0.0011 -0.579 -0.207 -0.193 0.2153 0.3310 0.9188 2 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 0.5956 0.7011 -0.3921 Bcc 0.0021 1.106 0.395 0.369 0.7739 -0.6316 0.0462 Baa -0.0014 -0.722 -0.258 -0.241 0.2127 -0.2541 0.9435 3 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.5716 0.8155 0.0908 Bcc 0.0026 1.375 0.491 0.459 0.7925 -0.5200 -0.3187 Baa -0.0011 -0.606 -0.216 -0.202 -0.0773 -0.3076 0.9484 4 H(1) Bbb -0.0010 -0.529 -0.189 -0.177 0.3350 0.8879 0.3153 Bcc 0.0021 1.135 0.405 0.379 0.9391 -0.3420 -0.0344 Baa -0.0046 -0.624 -0.223 -0.208 0.0631 0.1850 0.9807 5 C(13) Bbb -0.0025 -0.332 -0.118 -0.111 0.4919 0.8493 -0.1918 Bcc 0.0071 0.955 0.341 0.319 0.8684 -0.4945 0.0374 Baa -0.0147 -1.969 -0.703 -0.657 0.1970 0.0483 0.9792 6 C(13) Bbb -0.0131 -1.759 -0.628 -0.587 0.5945 0.7883 -0.1585 Bcc 0.0278 3.728 1.330 1.243 0.7796 -0.6134 -0.1265 Baa -0.0035 -1.886 -0.673 -0.629 0.2965 0.2485 0.9222 7 H(1) Bbb -0.0025 -1.319 -0.471 -0.440 0.8694 0.3295 -0.3683 Bcc 0.0060 3.205 1.144 1.069 -0.3954 0.9109 -0.1183 Baa -0.0058 -3.073 -1.097 -1.025 0.8040 0.5940 -0.0269 8 H(1) Bbb -0.0045 -2.422 -0.864 -0.808 0.3008 -0.3673 0.8801 Bcc 0.0103 5.496 1.961 1.833 -0.5129 0.7157 0.4740 Baa -0.0121 -1.617 -0.577 -0.539 -0.0878 0.2884 0.9535 9 C(13) Bbb -0.0053 -0.707 -0.252 -0.236 0.9583 0.2857 0.0018 Bcc 0.0173 2.324 0.829 0.775 -0.2719 0.9139 -0.3015 Baa -0.0110 -5.842 -2.085 -1.949 0.7046 -0.3570 -0.6133 10 H(1) Bbb -0.0085 -4.539 -1.620 -1.514 0.6840 0.5719 0.4529 Bcc 0.0195 10.382 3.704 3.463 -0.1891 0.7386 -0.6471 Baa -0.0075 -1.003 -0.358 -0.335 0.9459 -0.2246 0.2341 11 C(13) Bbb -0.0067 -0.895 -0.319 -0.299 -0.2277 0.0542 0.9722 Bcc 0.0141 1.898 0.677 0.633 0.2310 0.9729 -0.0001 Baa -0.0026 -1.397 -0.498 -0.466 0.9355 -0.1980 -0.2926 12 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 0.3298 0.1925 0.9242 Bcc 0.0050 2.647 0.944 0.883 0.1267 0.9611 -0.2454 Baa -0.0053 -2.816 -1.005 -0.939 0.3458 0.0149 0.9382 13 H(1) Bbb -0.0048 -2.571 -0.917 -0.858 0.7296 -0.6329 -0.2589 Bcc 0.0101 5.387 1.922 1.797 0.5899 0.7741 -0.2298 Baa -0.0043 -2.315 -0.826 -0.772 0.8334 -0.3603 0.4192 14 H(1) Bbb -0.0040 -2.124 -0.758 -0.708 -0.4745 -0.0775 0.8768 Bcc 0.0083 4.439 1.584 1.481 0.2834 0.9296 0.2355 Baa -0.0029 -0.385 -0.137 -0.128 -0.2751 0.4891 0.8277 15 C(13) Bbb -0.0025 -0.334 -0.119 -0.112 0.5448 0.7887 -0.2849 Bcc 0.0054 0.719 0.257 0.240 0.7922 -0.3725 0.4834 Baa -0.0046 -2.480 -0.885 -0.827 -0.5814 0.2990 0.7567 16 H(1) Bbb -0.0045 -2.416 -0.862 -0.806 0.3996 0.9150 -0.0545 Bcc 0.0092 4.896 1.747 1.633 0.7087 -0.2707 0.6515 Baa -0.0018 -0.959 -0.342 -0.320 0.7373 0.4039 -0.5414 17 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 0.0745 0.7480 0.6595 Bcc 0.0035 1.859 0.663 0.620 0.6714 -0.5266 0.5215 Baa -0.0017 -0.893 -0.319 -0.298 0.4181 0.7931 -0.4430 18 H(1) Bbb -0.0016 -0.857 -0.306 -0.286 -0.2393 0.5666 0.7885 Bcc 0.0033 1.749 0.624 0.584 0.8763 -0.2237 0.4266 Baa -0.0283 2.050 0.731 0.684 0.1984 -0.4651 0.8627 19 O(17) Bbb -0.0274 1.985 0.708 0.662 0.4078 0.8396 0.3588 Bcc 0.0558 -4.035 -1.440 -1.346 0.8913 -0.2806 -0.3563 Baa -0.9205 66.609 23.768 22.218 0.5479 0.6071 0.5755 20 O(17) Bbb -0.8340 60.349 21.534 20.130 -0.3770 0.7933 -0.4780 Bcc 1.7545 -126.957 -45.302 -42.348 0.7468 -0.0449 -0.6636 Baa -1.4624 105.818 37.758 35.297 0.3195 0.8962 0.3078 21 O(17) Bbb -1.4168 102.515 36.580 34.195 0.5848 -0.4421 0.6801 Bcc 2.8791 -208.333 -74.338 -69.492 0.7456 -0.0373 -0.6653 Baa -0.0203 -10.818 -3.860 -3.608 0.1224 -0.3048 0.9445 22 H(1) Bbb -0.0154 -8.192 -2.923 -2.733 0.1805 0.9426 0.2808 Bcc 0.0356 19.010 6.783 6.341 0.9759 -0.1361 -0.1704 --------------------------------------------------------------------------------- 1\1\GINC-NODE224\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\02-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M003\\0,2\C,2.49734048 82,-0.8294721529,-0.6338820512\H,2.6153684068,-1.8105630079,-0.1731575 932\H,2.3575868745,-0.9598238289,-1.7070271127\H,3.4104684219,-0.25712 67434,-0.4763373625\C,1.3145829095,-0.0807083134,-0.0315578268\C,0.029 963122,-0.8625505985,-0.3747827902\H,0.1903093508,-1.9042261441,-0.085 2315125\H,-0.0954981853,-0.8533393862,-1.4600781645\C,-1.2887330817,-0 .4536256762,0.2670675967\H,-1.1728068287,-0.2389898035,1.3283400885\C, -2.3807255523,-1.4785032113,0.0403508336\H,-2.1108076162,-2.4123626181 ,0.5309647377\H,-3.3280256944,-1.133485173,0.4507191501\H,-2.510737556 4,-1.6753769402,-1.0238601134\C,1.5052054459,0.0747668081,1.4769879776 \H,0.7464520352,0.7302064066,1.9050159907\H,1.4544641146,-0.8904115303 ,1.9844811194\H,2.4798204192,0.5185053822,1.6760160512\O,1.3272925834, 1.1927068847,-0.6588027248\O,-1.8086759821,0.781351763,-0.3257116933\O ,-1.315285766,1.853523084,0.2126880745\H,0.6199170911,1.7264187993,-0. 286552675\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0505614\S2=0.754 659\S2-1=0.\S2A=0.750014\RMSD=3.016e-09\RMSF=1.009e-05\Dipole=-0.29904 95,-1.36299,0.573844\Quadrupole=0.2100266,-0.6981806,0.488154,1.351891 7,0.5517665,1.1231276\PG=C01 [X(C6H13O3)]\\@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 6 days 14 hours 30 minutes 0.3 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 18:52:46 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: "42-mha-16ooh-b03-avtz.chk" ---- M003 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.4973404882,-0.8294721529,-0.6338820512 H,0,2.6153684068,-1.8105630079,-0.1731575932 H,0,2.3575868745,-0.9598238289,-1.7070271127 H,0,3.4104684219,-0.2571267434,-0.4763373625 C,0,1.3145829095,-0.0807083134,-0.0315578268 C,0,0.029963122,-0.8625505985,-0.3747827902 H,0,0.1903093508,-1.9042261441,-0.0852315125 H,0,-0.0954981853,-0.8533393862,-1.4600781645 C,0,-1.2887330817,-0.4536256762,0.2670675967 H,0,-1.1728068287,-0.2389898035,1.3283400885 C,0,-2.3807255523,-1.4785032113,0.0403508336 H,0,-2.1108076162,-2.4123626181,0.5309647377 H,0,-3.3280256944,-1.133485173,0.4507191501 H,0,-2.5107375564,-1.6753769402,-1.0238601134 C,0,1.5052054459,0.0747668081,1.4769879776 H,0,0.7464520352,0.7302064066,1.9050159907 H,0,1.4544641146,-0.8904115303,1.9844811194 H,0,2.4798204192,0.5185053822,1.6760160512 O,0,1.3272925834,1.1927068847,-0.6588027248 O,0,-1.8086759821,0.781351763,-0.3257116933 O,0,-1.315285766,1.853523084,0.2126880745 H,0,0.6199170911,1.7264187993,-0.286552675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5239 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5425 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5285 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4196 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5225 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5147 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4652 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,22) 0.9611 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.2973 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8018 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7227 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0466 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2248 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3878 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5926 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.0218 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.0767 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.0203 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0263 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.3348 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.1044 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5743 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2034 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 119.4309 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7403 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 105.7447 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4839 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.8133 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.3082 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 111.2949 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.8544 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 105.4222 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 104.7096 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.521 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.887 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.7523 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5244 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3341 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7547 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.2142 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.2904 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.4739 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.4629 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8233 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4719 calculate D2E/DX2 analytically ! ! A37 A(5,19,22) 108.687 calculate D2E/DX2 analytically ! ! A38 A(9,20,21) 113.1878 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.4325 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.1697 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.6586 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.3262 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.9284 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.5828 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.4329 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -61.9649 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 56.5239 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 50.9738 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -64.0004 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 171.3385 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.4276 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 174.5983 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 49.9372 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 165.7866 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 50.8124 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -73.8487 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 171.7531 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -67.1921 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.7072 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -68.0356 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 53.0192 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 172.9185 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 56.437 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.4917 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -62.609 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,22) -177.5513 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,22) 65.7888 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,22) -59.0812 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -43.3478 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -168.7061 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,20) 74.2612 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 77.9346 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -47.4237 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,20) -164.4565 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -167.8741 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 66.7676 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,20) -50.2652 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 64.0228 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -176.236 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -55.3988 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -61.8583 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 57.883 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 178.7201 calculate D2E/DX2 analytically ! ! D46 D(20,9,11,12) -175.0758 calculate D2E/DX2 analytically ! ! D47 D(20,9,11,13) -55.3346 calculate D2E/DX2 analytically ! ! D48 D(20,9,11,14) 65.5026 calculate D2E/DX2 analytically ! ! D49 D(6,9,20,21) -84.9448 calculate D2E/DX2 analytically ! ! D50 D(10,9,20,21) 36.4704 calculate D2E/DX2 analytically ! ! D51 D(11,9,20,21) 153.4854 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 6 0 2.497340 -0.829472 -0.633882 2 1 0 2.615368 -1.810563 -0.173158 3 1 0 2.357587 -0.959824 -1.707027 4 1 0 3.410468 -0.257127 -0.476337 5 6 0 1.314583 -0.080708 -0.031558 6 6 0 0.029963 -0.862551 -0.374783 7 1 0 0.190309 -1.904226 -0.085232 8 1 0 -0.095498 -0.853339 -1.460078 9 6 0 -1.288733 -0.453626 0.267068 10 1 0 -1.172807 -0.238990 1.328340 11 6 0 -2.380726 -1.478503 0.040351 12 1 0 -2.110808 -2.412363 0.530965 13 1 0 -3.328026 -1.133485 0.450719 14 1 0 -2.510738 -1.675377 -1.023860 15 6 0 1.505205 0.074767 1.476988 16 1 0 0.746452 0.730206 1.905016 17 1 0 1.454464 -0.890412 1.984481 18 1 0 2.479820 0.518505 1.676016 19 8 0 1.327293 1.192707 -0.658803 20 8 0 -1.808676 0.781352 -0.325712 21 8 0 -1.315286 1.853523 0.212688 22 1 0 0.619917 1.726419 -0.286553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090292 0.000000 3 H 1.090029 1.772841 0.000000 4 H 1.089129 1.771233 1.765486 0.000000 5 C 1.523928 2.168984 2.160532 2.149811 0.000000 6 C 2.481165 2.761105 2.683686 3.435792 1.542507 7 H 2.603556 2.428459 2.866916 3.638039 2.142916 8 H 2.721393 3.149800 2.467782 3.689853 2.150804 9 C 3.909901 4.156571 4.177192 4.761697 2.646790 10 H 4.203447 4.367449 4.711341 4.925810 2.839275 11 C 4.967027 5.011667 5.076806 5.941099 3.951494 12 H 5.009734 4.816087 5.204328 6.012004 4.181668 13 H 5.933268 6.014282 6.083767 6.858188 4.784845 14 H 5.093965 5.197974 4.967828 6.113256 4.261538 15 C 2.501550 2.740422 3.454690 2.748756 1.528470 16 H 3.456040 3.777190 4.301025 3.707109 2.175011 17 H 2.819066 2.617209 3.801011 3.206654 2.177062 18 H 2.674505 2.976974 3.693965 2.469886 2.152358 19 O 2.336416 3.303728 2.606467 2.544589 1.419572 20 O 4.607765 5.129665 4.722020 5.323588 3.253371 21 O 4.738276 5.387434 5.009014 5.221336 3.273701 22 H 3.190288 4.062625 3.500449 3.428943 1.952765 6 7 8 9 10 6 C 0.000000 7 H 1.092995 0.000000 8 H 1.092562 1.753925 0.000000 9 C 1.522548 2.101410 2.136964 0.000000 10 H 2.176261 2.574739 3.051769 1.088948 0.000000 11 C 2.522529 2.609067 2.804350 1.514669 2.157401 12 H 2.793778 2.435783 3.233617 2.140584 2.497840 13 H 3.468566 3.641424 3.765483 2.157464 2.493052 14 H 2.745387 2.868632 2.588322 2.156957 3.063676 15 C 2.546362 2.843571 3.471310 3.090178 2.700424 16 H 2.871883 3.348226 3.813182 2.868155 2.226084 17 H 2.756103 2.628615 3.777399 3.265796 2.785215 18 H 3.480645 3.770077 4.283610 4.139103 3.746513 19 O 2.447001 3.348538 2.617763 3.226645 3.499856 20 O 2.466864 3.356501 2.625639 1.465229 2.044826 21 O 3.087373 4.059095 3.407805 2.307942 2.375624 22 H 2.656801 3.661513 2.923035 2.949921 3.112004 11 12 13 14 15 11 C 0.000000 12 H 1.088876 0.000000 13 H 1.088493 1.767367 0.000000 14 H 1.090049 1.766514 1.770873 0.000000 15 C 4.424594 4.489579 5.086573 5.044308 0.000000 16 H 4.258476 4.464044 4.710594 4.997442 1.090191 17 H 4.339836 4.140073 5.028292 5.038761 1.091647 18 H 5.503485 5.565518 6.161291 6.083430 1.089216 19 O 4.623157 5.121778 5.321109 4.805169 2.417239 20 O 2.359701 3.320390 2.564736 2.648739 3.838072 21 O 3.502465 4.351084 3.609709 3.925722 3.566174 22 H 4.402527 5.025406 4.930403 4.681542 2.573279 16 17 18 19 20 16 H 0.000000 17 H 1.770310 0.000000 18 H 1.761200 1.769619 0.000000 19 O 2.669166 3.367863 2.689656 0.000000 20 O 3.392262 4.333574 4.739958 3.180324 0.000000 21 O 2.894232 4.282516 4.280938 2.859964 1.297251 22 H 2.410689 3.563967 2.961414 0.961144 2.606290 21 22 21 O 0.000000 22 H 2.002600 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 6 0 2.498409 -0.869689 -0.560137 2 1 0 2.603316 -1.825572 -0.046309 3 1 0 2.375855 -1.055975 -1.627115 4 1 0 3.411929 -0.294048 -0.417587 5 6 0 1.309923 -0.084640 -0.018327 6 6 0 0.026908 -0.877582 -0.341504 7 1 0 0.176647 -1.903215 0.005331 8 1 0 -0.080382 -0.925211 -1.427741 9 6 0 -1.300031 -0.429172 0.255415 10 1 0 -1.200637 -0.159239 1.305683 11 6 0 -2.393734 -1.459537 0.064666 12 1 0 -2.137198 -2.367378 0.608418 13 1 0 -3.345827 -1.088909 0.440129 14 1 0 -2.507064 -1.711823 -0.989712 15 6 0 1.476215 0.149529 1.482916 16 1 0 0.714060 0.830201 1.862812 17 1 0 1.411687 -0.787207 2.039740 18 1 0 2.449811 0.598654 1.674720 19 8 0 1.340125 1.153741 -0.711642 20 8 0 -1.803187 0.775116 -0.410484 21 8 0 -1.312931 1.871968 0.078826 22 1 0 0.629598 1.709668 -0.380139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3160959 1.1540188 0.9495868 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 510.1926570176 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 = 510.1775528161 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-16ooh-b03-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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050561402 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 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 0.11301581D+03 **** Warning!!: The largest beta MO coefficient is 0.10260568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.14D+01 1.62D+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= 7.59D+00 3.54D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.66D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 9.60D-03 8.45D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.21D-04 8.45D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.17D-06 6.79D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-08 6.38D-06. 40 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-10 5.84D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-12 5.95D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.83D-14 7.73D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 9.24D-15 7.40D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.89D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 69 vectors. Isotropic polarizability for W= 0.000000 88.80 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 -- -19.38381 -19.33199 -19.24024 -10.36539 -10.34949 Alpha occ. eigenvalues -- -10.29871 -10.29806 -10.27637 -10.27239 -1.31955 Alpha occ. eigenvalues -- -1.12271 -1.00410 -0.90442 -0.86486 -0.80390 Alpha occ. eigenvalues -- -0.79515 -0.71933 -0.67003 -0.63552 -0.61017 Alpha occ. eigenvalues -- -0.60330 -0.57747 -0.54965 -0.53612 -0.51210 Alpha occ. eigenvalues -- -0.50547 -0.49466 -0.49095 -0.47065 -0.46626 Alpha occ. eigenvalues -- -0.45277 -0.44602 -0.43288 -0.40009 -0.37691 Alpha occ. eigenvalues -- -0.37226 -0.35475 Alpha virt. eigenvalues -- 0.02536 0.03486 0.03527 0.04301 0.05075 Alpha virt. eigenvalues -- 0.05335 0.05862 0.06099 0.06547 0.07462 Alpha virt. eigenvalues -- 0.07755 0.08032 0.09601 0.10496 0.10892 Alpha virt. eigenvalues -- 0.10984 0.11232 0.11645 0.11838 0.12744 Alpha virt. eigenvalues -- 0.12817 0.13342 0.13851 0.13978 0.14459 Alpha virt. eigenvalues -- 0.14901 0.15093 0.15286 0.15792 0.16621 Alpha virt. eigenvalues -- 0.16937 0.17720 0.17912 0.18054 0.18456 Alpha virt. eigenvalues -- 0.19755 0.20787 0.20952 0.21272 0.21973 Alpha virt. eigenvalues -- 0.22376 0.22664 0.23123 0.23898 0.24487 Alpha virt. eigenvalues -- 0.24707 0.25025 0.25733 0.26139 0.26574 Alpha virt. eigenvalues -- 0.26728 0.27387 0.27483 0.28104 0.28982 Alpha virt. eigenvalues -- 0.29132 0.29630 0.30245 0.30407 0.30986 Alpha virt. eigenvalues -- 0.31389 0.31837 0.32101 0.32841 0.33395 Alpha virt. eigenvalues -- 0.33531 0.34370 0.34618 0.35273 0.35813 Alpha virt. eigenvalues -- 0.36243 0.36724 0.37243 0.37580 0.38071 Alpha virt. eigenvalues -- 0.38664 0.38797 0.39221 0.39566 0.40148 Alpha virt. eigenvalues -- 0.40497 0.40755 0.41524 0.41890 0.42079 Alpha virt. eigenvalues -- 0.42718 0.43101 0.43510 0.43762 0.44084 Alpha virt. eigenvalues -- 0.44287 0.44873 0.45399 0.45610 0.45792 Alpha virt. eigenvalues -- 0.46770 0.47132 0.47405 0.48046 0.48328 Alpha virt. eigenvalues -- 0.48848 0.49737 0.49876 0.50423 0.50871 Alpha virt. eigenvalues -- 0.51372 0.52209 0.52479 0.52981 0.53321 Alpha virt. eigenvalues -- 0.54259 0.54880 0.55639 0.55990 0.56228 Alpha virt. eigenvalues -- 0.57265 0.57611 0.58129 0.58759 0.59034 Alpha virt. eigenvalues -- 0.59431 0.59825 0.60252 0.61055 0.61741 Alpha virt. eigenvalues -- 0.62400 0.62414 0.63068 0.63634 0.64137 Alpha virt. eigenvalues -- 0.64401 0.65532 0.67101 0.67561 0.68058 Alpha virt. eigenvalues -- 0.68257 0.69610 0.69963 0.71564 0.71781 Alpha virt. eigenvalues -- 0.72746 0.73496 0.74348 0.74527 0.75149 Alpha virt. eigenvalues -- 0.75340 0.75895 0.76644 0.77093 0.78716 Alpha virt. eigenvalues -- 0.79678 0.80019 0.80333 0.80571 0.81028 Alpha virt. eigenvalues -- 0.81890 0.82487 0.83080 0.83316 0.83535 Alpha virt. eigenvalues -- 0.84242 0.85349 0.85481 0.86649 0.87102 Alpha virt. eigenvalues -- 0.87435 0.88140 0.88446 0.89470 0.89669 Alpha virt. eigenvalues -- 0.90516 0.90722 0.91346 0.92259 0.92679 Alpha virt. eigenvalues -- 0.93159 0.93551 0.94217 0.94976 0.95295 Alpha virt. eigenvalues -- 0.96248 0.96527 0.96988 0.98121 0.98303 Alpha virt. eigenvalues -- 0.98852 0.99802 1.00146 1.01294 1.01767 Alpha virt. eigenvalues -- 1.02227 1.02528 1.03155 1.04312 1.05173 Alpha virt. eigenvalues -- 1.05464 1.05755 1.06460 1.06648 1.07674 Alpha virt. eigenvalues -- 1.08118 1.08984 1.09653 1.10429 1.10601 Alpha virt. eigenvalues -- 1.11197 1.11524 1.12607 1.13213 1.13740 Alpha virt. eigenvalues -- 1.14275 1.14975 1.16174 1.16758 1.17423 Alpha virt. eigenvalues -- 1.17866 1.18403 1.19733 1.20545 1.20680 Alpha virt. eigenvalues -- 1.21308 1.21659 1.22899 1.22922 1.24006 Alpha virt. eigenvalues -- 1.24597 1.26342 1.26885 1.27371 1.27755 Alpha virt. eigenvalues -- 1.28566 1.29601 1.30250 1.30879 1.32191 Alpha virt. eigenvalues -- 1.32545 1.33513 1.34143 1.34547 1.35399 Alpha virt. eigenvalues -- 1.36056 1.37064 1.37344 1.38477 1.39439 Alpha virt. eigenvalues -- 1.39956 1.40056 1.40778 1.42516 1.42609 Alpha virt. eigenvalues -- 1.42905 1.44002 1.44758 1.45342 1.45906 Alpha virt. eigenvalues -- 1.46552 1.47978 1.48647 1.48826 1.49514 Alpha virt. eigenvalues -- 1.50486 1.51181 1.52244 1.52744 1.53797 Alpha virt. eigenvalues -- 1.54537 1.55130 1.55768 1.56548 1.57790 Alpha virt. eigenvalues -- 1.58197 1.58646 1.58953 1.59914 1.60588 Alpha virt. eigenvalues -- 1.61136 1.61280 1.61739 1.62138 1.62919 Alpha virt. eigenvalues -- 1.63224 1.63906 1.65154 1.65591 1.66089 Alpha virt. eigenvalues -- 1.66828 1.67598 1.67876 1.68787 1.69098 Alpha virt. eigenvalues -- 1.70243 1.70605 1.71937 1.72822 1.73312 Alpha virt. eigenvalues -- 1.74692 1.75052 1.75638 1.76319 1.77142 Alpha virt. eigenvalues -- 1.77340 1.78707 1.79322 1.80046 1.80296 Alpha virt. eigenvalues -- 1.80568 1.81906 1.82697 1.83817 1.84748 Alpha virt. eigenvalues -- 1.85040 1.85861 1.86327 1.88186 1.89182 Alpha virt. eigenvalues -- 1.89727 1.90819 1.91200 1.92326 1.93129 Alpha virt. eigenvalues -- 1.94751 1.95223 1.95596 1.96711 1.96945 Alpha virt. eigenvalues -- 1.97906 1.98663 1.99850 2.01085 2.02455 Alpha virt. eigenvalues -- 2.02894 2.03339 2.04336 2.06501 2.07337 Alpha virt. eigenvalues -- 2.07971 2.08354 2.08841 2.09971 2.10772 Alpha virt. eigenvalues -- 2.10965 2.13012 2.13809 2.14729 2.15559 Alpha virt. eigenvalues -- 2.16216 2.16700 2.18077 2.19904 2.20000 Alpha virt. eigenvalues -- 2.20564 2.21330 2.21794 2.23681 2.25596 Alpha virt. eigenvalues -- 2.25821 2.26909 2.29288 2.30765 2.31279 Alpha virt. eigenvalues -- 2.32673 2.32851 2.34685 2.35643 2.36673 Alpha virt. eigenvalues -- 2.37467 2.38894 2.39730 2.40326 2.40509 Alpha virt. eigenvalues -- 2.42033 2.44518 2.45766 2.48600 2.48881 Alpha virt. eigenvalues -- 2.50348 2.51947 2.52517 2.55438 2.55897 Alpha virt. eigenvalues -- 2.58841 2.59724 2.60704 2.61598 2.63025 Alpha virt. eigenvalues -- 2.66071 2.68192 2.68545 2.69817 2.71988 Alpha virt. eigenvalues -- 2.73948 2.75507 2.78190 2.79875 2.81539 Alpha virt. eigenvalues -- 2.84758 2.86741 2.89817 2.92907 2.93182 Alpha virt. eigenvalues -- 2.95992 2.96537 2.97761 3.00194 3.01685 Alpha virt. eigenvalues -- 3.04240 3.05912 3.07179 3.10926 3.11699 Alpha virt. eigenvalues -- 3.12357 3.14940 3.16010 3.19470 3.21896 Alpha virt. eigenvalues -- 3.23417 3.24842 3.26859 3.28263 3.29413 Alpha virt. eigenvalues -- 3.30658 3.31450 3.33389 3.34886 3.36290 Alpha virt. eigenvalues -- 3.37488 3.38708 3.40023 3.42164 3.44151 Alpha virt. eigenvalues -- 3.44644 3.46196 3.46553 3.46907 3.48428 Alpha virt. eigenvalues -- 3.50139 3.50651 3.52825 3.53237 3.53944 Alpha virt. eigenvalues -- 3.55247 3.56280 3.56929 3.58142 3.59269 Alpha virt. eigenvalues -- 3.59942 3.60563 3.61669 3.62137 3.63647 Alpha virt. eigenvalues -- 3.64923 3.66199 3.66833 3.67751 3.69489 Alpha virt. eigenvalues -- 3.70955 3.71527 3.72867 3.73380 3.73997 Alpha virt. eigenvalues -- 3.74495 3.74926 3.76247 3.78327 3.79989 Alpha virt. eigenvalues -- 3.80334 3.80926 3.82456 3.83345 3.85899 Alpha virt. eigenvalues -- 3.86761 3.88368 3.89226 3.90955 3.91183 Alpha virt. eigenvalues -- 3.92945 3.93976 3.96342 3.96662 3.97754 Alpha virt. eigenvalues -- 3.98064 3.99575 4.00492 4.02353 4.03242 Alpha virt. eigenvalues -- 4.03867 4.04119 4.05200 4.05769 4.08005 Alpha virt. eigenvalues -- 4.09325 4.10243 4.11534 4.12406 4.13226 Alpha virt. eigenvalues -- 4.14216 4.15551 4.16305 4.17344 4.20061 Alpha virt. eigenvalues -- 4.22403 4.23559 4.24446 4.25279 4.26348 Alpha virt. eigenvalues -- 4.28277 4.28684 4.30047 4.31187 4.34886 Alpha virt. eigenvalues -- 4.36553 4.37685 4.38929 4.40658 4.41364 Alpha virt. eigenvalues -- 4.42178 4.44010 4.45953 4.46422 4.48022 Alpha virt. eigenvalues -- 4.48994 4.50408 4.52695 4.54104 4.54863 Alpha virt. eigenvalues -- 4.55471 4.57796 4.58687 4.59527 4.61389 Alpha virt. eigenvalues -- 4.62951 4.63871 4.64259 4.65819 4.66415 Alpha virt. eigenvalues -- 4.68200 4.69739 4.70365 4.72372 4.72678 Alpha virt. eigenvalues -- 4.75725 4.76510 4.78188 4.79126 4.80392 Alpha virt. eigenvalues -- 4.82457 4.83502 4.86146 4.86953 4.89891 Alpha virt. eigenvalues -- 4.90839 4.91699 4.94119 4.94709 4.96077 Alpha virt. eigenvalues -- 4.97960 4.98143 4.99790 5.01708 5.03090 Alpha virt. eigenvalues -- 5.04994 5.07087 5.08743 5.10630 5.11642 Alpha virt. eigenvalues -- 5.13431 5.14476 5.15734 5.16540 5.17835 Alpha virt. eigenvalues -- 5.18449 5.19231 5.20063 5.20998 5.24455 Alpha virt. eigenvalues -- 5.25151 5.25424 5.27849 5.28858 5.30743 Alpha virt. eigenvalues -- 5.31852 5.32304 5.33337 5.36187 5.38420 Alpha virt. eigenvalues -- 5.38959 5.41167 5.43269 5.43771 5.46503 Alpha virt. eigenvalues -- 5.48908 5.51700 5.52075 5.54009 5.56162 Alpha virt. eigenvalues -- 5.57846 5.59370 5.60751 5.63647 5.64629 Alpha virt. eigenvalues -- 5.65536 5.70621 5.73178 5.77815 5.80325 Alpha virt. eigenvalues -- 5.83728 5.86419 5.87246 5.88020 5.90296 Alpha virt. eigenvalues -- 5.90546 5.93602 5.95733 5.96214 5.97385 Alpha virt. eigenvalues -- 6.00069 6.01241 6.03057 6.05702 6.10773 Alpha virt. eigenvalues -- 6.14912 6.18533 6.23220 6.27174 6.34994 Alpha virt. eigenvalues -- 6.37961 6.44180 6.46839 6.49262 6.51629 Alpha virt. eigenvalues -- 6.53959 6.57521 6.58460 6.58840 6.61698 Alpha virt. eigenvalues -- 6.63582 6.64441 6.66185 6.68629 6.72012 Alpha virt. eigenvalues -- 6.73683 6.75001 6.78904 6.83241 6.84400 Alpha virt. eigenvalues -- 6.88866 6.94318 7.01355 7.03336 7.11170 Alpha virt. eigenvalues -- 7.14054 7.16190 7.19054 7.24921 7.27341 Alpha virt. eigenvalues -- 7.28543 7.31157 7.38465 7.41299 7.48190 Alpha virt. eigenvalues -- 7.57950 7.73476 7.82565 7.95836 8.02968 Alpha virt. eigenvalues -- 8.35646 8.43901 14.08777 15.36628 16.82421 Alpha virt. eigenvalues -- 17.58927 17.82500 17.98857 18.23809 18.35301 Alpha virt. eigenvalues -- 19.64069 Beta occ. eigenvalues -- -19.37414 -19.31600 -19.24000 -10.36573 -10.34950 Beta occ. eigenvalues -- -10.29866 -10.29776 -10.27638 -10.27239 -1.29076 Beta occ. eigenvalues -- -1.12201 -0.97937 -0.89807 -0.85334 -0.80305 Beta occ. eigenvalues -- -0.79505 -0.71347 -0.66690 -0.61976 -0.60189 Beta occ. eigenvalues -- -0.57557 -0.56681 -0.54345 -0.51752 -0.50738 Beta occ. eigenvalues -- -0.50194 -0.49355 -0.47665 -0.46987 -0.46502 Beta occ. eigenvalues -- -0.45016 -0.43867 -0.43132 -0.39639 -0.35994 Beta occ. eigenvalues -- -0.35289 Beta virt. eigenvalues -- -0.04598 0.02541 0.03492 0.03554 0.04312 Beta virt. eigenvalues -- 0.05080 0.05378 0.05862 0.06125 0.06563 Beta virt. eigenvalues -- 0.07495 0.07776 0.08030 0.09617 0.10514 Beta virt. eigenvalues -- 0.10917 0.11033 0.11272 0.11716 0.11861 Beta virt. eigenvalues -- 0.12813 0.12830 0.13386 0.13869 0.14035 Beta virt. eigenvalues -- 0.14546 0.14919 0.15250 0.15490 0.15817 Beta virt. eigenvalues -- 0.16788 0.16952 0.17761 0.17945 0.18143 Beta virt. eigenvalues -- 0.18493 0.19827 0.20879 0.21014 0.21605 Beta virt. eigenvalues -- 0.22087 0.22449 0.22899 0.23162 0.23954 Beta virt. eigenvalues -- 0.24544 0.24829 0.25101 0.25898 0.26358 Beta virt. eigenvalues -- 0.26732 0.26763 0.27410 0.27555 0.28401 Beta virt. eigenvalues -- 0.29038 0.29210 0.29839 0.30248 0.30514 Beta virt. eigenvalues -- 0.31030 0.31411 0.31878 0.32216 0.32904 Beta virt. eigenvalues -- 0.33402 0.33531 0.34433 0.34733 0.35315 Beta virt. eigenvalues -- 0.35869 0.36286 0.36734 0.37258 0.37685 Beta virt. eigenvalues -- 0.38085 0.38783 0.38839 0.39246 0.39601 Beta virt. eigenvalues -- 0.40184 0.40574 0.40786 0.41546 0.41918 Beta virt. eigenvalues -- 0.42101 0.42757 0.43145 0.43583 0.43861 Beta virt. eigenvalues -- 0.44122 0.44300 0.44902 0.45454 0.45684 Beta virt. eigenvalues -- 0.45812 0.46765 0.47134 0.47451 0.48098 Beta virt. eigenvalues -- 0.48361 0.48876 0.49799 0.49896 0.50424 Beta virt. eigenvalues -- 0.50881 0.51398 0.52227 0.52491 0.52990 Beta virt. eigenvalues -- 0.53339 0.54285 0.54891 0.55668 0.56052 Beta virt. eigenvalues -- 0.56262 0.57291 0.57648 0.58148 0.58809 Beta virt. eigenvalues -- 0.59074 0.59450 0.59831 0.60298 0.61211 Beta virt. eigenvalues -- 0.61806 0.62414 0.62448 0.63135 0.63697 Beta virt. eigenvalues -- 0.64216 0.64427 0.65577 0.67131 0.67611 Beta virt. eigenvalues -- 0.68107 0.68275 0.69631 0.70002 0.71592 Beta virt. eigenvalues -- 0.71798 0.72846 0.73542 0.74373 0.74617 Beta virt. eigenvalues -- 0.75212 0.75451 0.75979 0.76710 0.77188 Beta virt. eigenvalues -- 0.78747 0.79741 0.80035 0.80429 0.80607 Beta virt. eigenvalues -- 0.81059 0.81921 0.82539 0.83162 0.83443 Beta virt. eigenvalues -- 0.83609 0.84283 0.85379 0.85527 0.86727 Beta virt. eigenvalues -- 0.87146 0.87599 0.88166 0.88532 0.89513 Beta virt. eigenvalues -- 0.89749 0.90537 0.90756 0.91353 0.92337 Beta virt. eigenvalues -- 0.92761 0.93218 0.93600 0.94297 0.95018 Beta virt. eigenvalues -- 0.95333 0.96308 0.96575 0.97109 0.98315 Beta virt. eigenvalues -- 0.98354 0.98899 0.99870 1.00242 1.01431 Beta virt. eigenvalues -- 1.01870 1.02421 1.02603 1.03208 1.04350 Beta virt. eigenvalues -- 1.05200 1.05562 1.05922 1.06532 1.06961 Beta virt. eigenvalues -- 1.07823 1.08181 1.09027 1.09715 1.10467 Beta virt. eigenvalues -- 1.10615 1.11294 1.11649 1.12659 1.13253 Beta virt. eigenvalues -- 1.13795 1.14284 1.15007 1.16202 1.16790 Beta virt. eigenvalues -- 1.17478 1.17951 1.18445 1.19830 1.20635 Beta virt. eigenvalues -- 1.20707 1.21389 1.21680 1.22950 1.23041 Beta virt. eigenvalues -- 1.24048 1.24693 1.26362 1.26931 1.27408 Beta virt. eigenvalues -- 1.27809 1.28861 1.29669 1.30310 1.30901 Beta virt. eigenvalues -- 1.32251 1.32681 1.33579 1.34193 1.34589 Beta virt. eigenvalues -- 1.35456 1.36108 1.37130 1.37374 1.38515 Beta virt. eigenvalues -- 1.39508 1.40055 1.40167 1.40814 1.42603 Beta virt. eigenvalues -- 1.42827 1.43058 1.44073 1.44906 1.45453 Beta virt. eigenvalues -- 1.45963 1.46681 1.48004 1.48689 1.48869 Beta virt. eigenvalues -- 1.49539 1.50587 1.51198 1.52322 1.52834 Beta virt. eigenvalues -- 1.53885 1.54579 1.55161 1.55871 1.56581 Beta virt. eigenvalues -- 1.57811 1.58236 1.58670 1.58973 1.59971 Beta virt. eigenvalues -- 1.60684 1.61185 1.61357 1.61779 1.62184 Beta virt. eigenvalues -- 1.62940 1.63279 1.63932 1.65187 1.65622 Beta virt. eigenvalues -- 1.66147 1.66907 1.67658 1.67926 1.68837 Beta virt. eigenvalues -- 1.69148 1.70284 1.70640 1.72030 1.72906 Beta virt. eigenvalues -- 1.73363 1.74835 1.75123 1.75731 1.76403 Beta virt. eigenvalues -- 1.77296 1.77368 1.78772 1.79382 1.80097 Beta virt. eigenvalues -- 1.80336 1.80623 1.81947 1.82801 1.83911 Beta virt. eigenvalues -- 1.84824 1.85211 1.86134 1.86381 1.88281 Beta virt. eigenvalues -- 1.89317 1.89812 1.90928 1.91310 1.92372 Beta virt. eigenvalues -- 1.93241 1.94814 1.95266 1.95672 1.96817 Beta virt. eigenvalues -- 1.97100 1.97974 1.98801 2.00035 2.01265 Beta virt. eigenvalues -- 2.02513 2.03017 2.03475 2.04419 2.06660 Beta virt. eigenvalues -- 2.07410 2.08006 2.08412 2.08997 2.10295 Beta virt. eigenvalues -- 2.10833 2.11152 2.13340 2.13894 2.14901 Beta virt. eigenvalues -- 2.15839 2.16478 2.16883 2.18186 2.20118 Beta virt. eigenvalues -- 2.20402 2.20662 2.21499 2.22114 2.24184 Beta virt. eigenvalues -- 2.25902 2.26035 2.27052 2.29613 2.31003 Beta virt. eigenvalues -- 2.31403 2.32918 2.33258 2.34971 2.35951 Beta virt. eigenvalues -- 2.36865 2.37676 2.39330 2.40252 2.40492 Beta virt. eigenvalues -- 2.41126 2.42258 2.44642 2.46081 2.48799 Beta virt. eigenvalues -- 2.49395 2.50610 2.52398 2.52797 2.55760 Beta virt. eigenvalues -- 2.56066 2.59232 2.59947 2.60871 2.61869 Beta virt. eigenvalues -- 2.63230 2.66388 2.68512 2.68820 2.70131 Beta virt. eigenvalues -- 2.72256 2.74334 2.75896 2.78412 2.80238 Beta virt. eigenvalues -- 2.81862 2.85222 2.87168 2.90239 2.93255 Beta virt. eigenvalues -- 2.93430 2.96198 2.96756 2.97928 3.00423 Beta virt. eigenvalues -- 3.01885 3.04649 3.06020 3.07403 3.11126 Beta virt. eigenvalues -- 3.11934 3.12768 3.15100 3.16100 3.19570 Beta virt. eigenvalues -- 3.22400 3.23486 3.25009 3.26929 3.28709 Beta virt. eigenvalues -- 3.29477 3.30753 3.31870 3.33424 3.35288 Beta virt. eigenvalues -- 3.36457 3.38048 3.38823 3.40209 3.42198 Beta virt. eigenvalues -- 3.44236 3.44751 3.46304 3.46612 3.47008 Beta virt. eigenvalues -- 3.48471 3.50245 3.50725 3.52879 3.53355 Beta virt. eigenvalues -- 3.54044 3.55299 3.56352 3.57008 3.58200 Beta virt. eigenvalues -- 3.59352 3.60026 3.60619 3.61717 3.62186 Beta virt. eigenvalues -- 3.63694 3.64939 3.66230 3.66866 3.67784 Beta virt. eigenvalues -- 3.69526 3.71003 3.71547 3.72995 3.73413 Beta virt. eigenvalues -- 3.74041 3.74580 3.75007 3.76268 3.78402 Beta virt. eigenvalues -- 3.80047 3.80371 3.80953 3.82483 3.83371 Beta virt. eigenvalues -- 3.85959 3.86802 3.88395 3.89278 3.91000 Beta virt. eigenvalues -- 3.91263 3.92984 3.94014 3.96418 3.96759 Beta virt. eigenvalues -- 3.97795 3.98105 3.99722 4.00532 4.02454 Beta virt. eigenvalues -- 4.03327 4.03906 4.04206 4.05290 4.05850 Beta virt. eigenvalues -- 4.08052 4.09423 4.10272 4.11651 4.12441 Beta virt. eigenvalues -- 4.13325 4.14344 4.15618 4.16392 4.17412 Beta virt. eigenvalues -- 4.20201 4.22491 4.23635 4.24556 4.25378 Beta virt. eigenvalues -- 4.26504 4.28415 4.28750 4.30100 4.31311 Beta virt. eigenvalues -- 4.34982 4.36673 4.38119 4.39084 4.40754 Beta virt. eigenvalues -- 4.41782 4.42370 4.44025 4.46152 4.46526 Beta virt. eigenvalues -- 4.48093 4.49229 4.50578 4.52788 4.54795 Beta virt. eigenvalues -- 4.55147 4.55518 4.58048 4.58865 4.59602 Beta virt. eigenvalues -- 4.61685 4.63043 4.64010 4.64960 4.65892 Beta virt. eigenvalues -- 4.66590 4.68366 4.69948 4.70568 4.72599 Beta virt. eigenvalues -- 4.73087 4.76276 4.76879 4.78298 4.79327 Beta virt. eigenvalues -- 4.80699 4.82762 4.83597 4.86239 4.87082 Beta virt. eigenvalues -- 4.90187 4.90913 4.92013 4.94198 4.94808 Beta virt. eigenvalues -- 4.96180 4.98015 4.98183 5.00055 5.01803 Beta virt. eigenvalues -- 5.03194 5.05091 5.07210 5.08846 5.10677 Beta virt. eigenvalues -- 5.11681 5.13535 5.14550 5.15769 5.16596 Beta virt. eigenvalues -- 5.17876 5.18559 5.19277 5.20105 5.21154 Beta virt. eigenvalues -- 5.24527 5.25257 5.25470 5.27942 5.28925 Beta virt. eigenvalues -- 5.30786 5.31900 5.32335 5.33402 5.36291 Beta virt. eigenvalues -- 5.38459 5.39088 5.41201 5.43415 5.43872 Beta virt. eigenvalues -- 5.46534 5.48985 5.51787 5.52096 5.54033 Beta virt. eigenvalues -- 5.56224 5.57961 5.59442 5.60911 5.63678 Beta virt. eigenvalues -- 5.64667 5.65569 5.70734 5.73258 5.78326 Beta virt. eigenvalues -- 5.80475 5.83778 5.86585 5.87341 5.88174 Beta virt. eigenvalues -- 5.90371 5.91054 5.93854 5.95892 5.96385 Beta virt. eigenvalues -- 5.97766 6.00883 6.02265 6.03306 6.05793 Beta virt. eigenvalues -- 6.11405 6.15311 6.18738 6.24394 6.28942 Beta virt. eigenvalues -- 6.37528 6.38672 6.45923 6.47222 6.50508 Beta virt. eigenvalues -- 6.52761 6.56006 6.57890 6.59053 6.60274 Beta virt. eigenvalues -- 6.62304 6.64383 6.66157 6.67198 6.69831 Beta virt. eigenvalues -- 6.73495 6.74197 6.75798 6.79224 6.84495 Beta virt. eigenvalues -- 6.88764 6.91945 6.97018 7.04357 7.07046 Beta virt. eigenvalues -- 7.11410 7.15011 7.19124 7.20027 7.26427 Beta virt. eigenvalues -- 7.28282 7.30228 7.32653 7.38937 7.42822 Beta virt. eigenvalues -- 7.50563 7.58459 7.73739 7.83426 7.97083 Beta virt. eigenvalues -- 8.03209 8.36000 8.44733 14.11368 15.38113 Beta virt. eigenvalues -- 16.82458 17.58934 17.82499 17.98871 18.23815 Beta virt. eigenvalues -- 18.35304 19.64085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.289256 0.474167 0.470757 0.445013 -0.744442 -0.062357 2 H 0.474167 0.374909 0.006751 -0.004933 -0.088518 0.014838 3 H 0.470757 0.006751 0.411161 -0.012037 -0.057084 -0.028655 4 H 0.445013 -0.004933 -0.012037 0.424794 -0.080114 -0.000486 5 C -0.744442 -0.088518 -0.057084 -0.080114 6.256559 -0.235386 6 C -0.062357 0.014838 -0.028655 -0.000486 -0.235386 6.849488 7 H -0.052633 -0.022801 0.000787 -0.005334 -0.034406 0.030899 8 H -0.123615 -0.001769 -0.042044 -0.005700 -0.159804 0.492030 9 C -0.033491 -0.009703 0.011221 -0.001945 -0.019303 -0.398187 10 H 0.002669 0.000253 0.000189 -0.001054 -0.044784 -0.051201 11 C -0.010913 -0.001502 0.001164 -0.000082 -0.006329 0.019596 12 H -0.001248 0.000405 -0.000316 0.000072 0.004208 0.028406 13 H -0.000092 -0.000005 0.000099 -0.000064 -0.001686 0.001752 14 H -0.000239 -0.000496 0.000217 0.000135 0.006921 -0.035497 15 C -0.103903 -0.013055 0.001460 -0.032600 -0.312533 -0.027951 16 H 0.042450 0.003041 -0.000042 0.002634 -0.067467 -0.021416 17 H -0.043660 -0.003290 -0.003483 -0.002507 0.038184 -0.001431 18 H -0.059304 -0.007656 0.000728 -0.022041 -0.055092 -0.007439 19 O 0.024860 0.001751 0.019438 0.023031 -0.839576 0.269276 20 O -0.002404 -0.000134 -0.001053 0.000719 0.005265 0.169238 21 O -0.005861 0.000144 0.000843 -0.001351 -0.032364 0.023484 22 H -0.041795 -0.001681 -0.004883 -0.006585 0.102548 -0.056496 7 8 9 10 11 12 1 C -0.052633 -0.123615 -0.033491 0.002669 -0.010913 -0.001248 2 H -0.022801 -0.001769 -0.009703 0.000253 -0.001502 0.000405 3 H 0.000787 -0.042044 0.011221 0.000189 0.001164 -0.000316 4 H -0.005334 -0.005700 -0.001945 -0.001054 -0.000082 0.000072 5 C -0.034406 -0.159804 -0.019303 -0.044784 -0.006329 0.004208 6 C 0.030899 0.492030 -0.398187 -0.051201 0.019596 0.028406 7 H 0.693041 -0.094188 0.100445 0.012858 0.010722 -0.023815 8 H -0.094188 0.718778 -0.153994 0.034363 -0.089823 0.006832 9 C 0.100445 -0.153994 6.352891 0.431465 -0.490650 -0.023199 10 H 0.012858 0.034363 0.431465 0.626274 -0.204145 0.009744 11 C 0.010722 -0.089823 -0.490650 -0.204145 6.625267 0.384803 12 H -0.023815 0.006832 -0.023199 0.009744 0.384803 0.368192 13 H -0.009554 -0.005242 -0.073760 -0.034928 0.452923 0.001104 14 H 0.013885 -0.029634 -0.041640 -0.022558 0.454260 -0.012044 15 C 0.014758 0.023450 -0.040371 0.009366 -0.006472 0.003228 16 H -0.013284 0.001938 -0.035932 -0.020929 -0.004033 0.002226 17 H 0.003024 0.005476 -0.007222 -0.003715 0.004256 0.000235 18 H 0.009631 0.002297 0.014985 0.008599 -0.000640 -0.000471 19 O 0.010454 -0.005448 0.007650 0.012675 -0.002864 -0.000627 20 O -0.002731 0.013651 -0.226124 -0.096044 0.057848 -0.007518 21 O -0.007873 0.001743 -0.046671 -0.021080 0.010815 -0.000579 22 H -0.000329 0.014166 0.002037 -0.007510 0.006512 -0.000301 13 14 15 16 17 18 1 C -0.000092 -0.000239 -0.103903 0.042450 -0.043660 -0.059304 2 H -0.000005 -0.000496 -0.013055 0.003041 -0.003290 -0.007656 3 H 0.000099 0.000217 0.001460 -0.000042 -0.003483 0.000728 4 H -0.000064 0.000135 -0.032600 0.002634 -0.002507 -0.022041 5 C -0.001686 0.006921 -0.312533 -0.067467 0.038184 -0.055092 6 C 0.001752 -0.035497 -0.027951 -0.021416 -0.001431 -0.007439 7 H -0.009554 0.013885 0.014758 -0.013284 0.003024 0.009631 8 H -0.005242 -0.029634 0.023450 0.001938 0.005476 0.002297 9 C -0.073760 -0.041640 -0.040371 -0.035932 -0.007222 0.014985 10 H -0.034928 -0.022558 0.009366 -0.020929 -0.003715 0.008599 11 C 0.452923 0.454260 -0.006472 -0.004033 0.004256 -0.000640 12 H 0.001104 -0.012044 0.003228 0.002226 0.000235 -0.000471 13 H 0.402218 -0.001746 -0.000574 -0.000581 0.000314 0.000067 14 H -0.001746 0.401802 -0.002318 -0.001142 0.000211 0.000004 15 C -0.000574 -0.002318 6.564257 0.343242 0.351319 0.538624 16 H -0.000581 -0.001142 0.343242 0.488462 -0.027699 -0.053939 17 H 0.000314 0.000211 0.351319 -0.027699 0.360815 0.000005 18 H 0.000067 0.000004 0.538624 -0.053939 0.000005 0.488778 19 O 0.000656 -0.000984 0.095619 0.003673 0.002361 -0.012192 20 O 0.025932 0.022651 0.011516 0.000997 0.000588 -0.002166 21 O -0.003106 -0.002646 0.016989 -0.025601 0.004925 0.005526 22 H 0.000349 0.000690 0.013961 0.007453 -0.005085 0.013618 19 20 21 22 1 C 0.024860 -0.002404 -0.005861 -0.041795 2 H 0.001751 -0.000134 0.000144 -0.001681 3 H 0.019438 -0.001053 0.000843 -0.004883 4 H 0.023031 0.000719 -0.001351 -0.006585 5 C -0.839576 0.005265 -0.032364 0.102548 6 C 0.269276 0.169238 0.023484 -0.056496 7 H 0.010454 -0.002731 -0.007873 -0.000329 8 H -0.005448 0.013651 0.001743 0.014166 9 C 0.007650 -0.226124 -0.046671 0.002037 10 H 0.012675 -0.096044 -0.021080 -0.007510 11 C -0.002864 0.057848 0.010815 0.006512 12 H -0.000627 -0.007518 -0.000579 -0.000301 13 H 0.000656 0.025932 -0.003106 0.000349 14 H -0.000984 0.022651 -0.002646 0.000690 15 C 0.095619 0.011516 0.016989 0.013961 16 H 0.003673 0.000997 -0.025601 0.007453 17 H 0.002361 0.000588 0.004925 -0.005085 18 H -0.012192 -0.002166 0.005526 0.013618 19 O 9.359058 0.008463 -0.022626 0.054713 20 O 0.008463 8.591780 -0.315917 -0.001613 21 O -0.022626 -0.315917 8.821631 0.005207 22 H 0.054713 -0.001613 0.005207 0.693481 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004951 0.003491 -0.000151 0.000365 0.000023 0.004333 2 H 0.003491 0.008093 -0.000523 -0.002268 -0.002233 -0.002843 3 H -0.000151 -0.000523 0.000008 0.000080 -0.001779 0.001178 4 H 0.000365 -0.002268 0.000080 0.000689 0.002036 -0.000270 5 C 0.000023 -0.002233 -0.001779 0.002036 0.008040 0.005880 6 C 0.004333 -0.002843 0.001178 -0.000270 0.005880 -0.013123 7 H -0.007689 -0.001647 0.000623 0.000404 -0.010443 0.008855 8 H -0.000766 -0.002343 0.000244 0.000310 -0.000440 -0.032405 9 C -0.005489 -0.001089 -0.000071 0.001205 0.007128 0.026041 10 H -0.000918 0.000115 -0.000140 0.000206 0.002561 0.013840 11 C 0.000267 0.000016 0.000147 -0.000091 -0.003163 0.019175 12 H 0.000306 -0.000067 0.000049 -0.000018 0.001020 -0.009284 13 H 0.000091 -0.000054 0.000034 0.000012 -0.000332 0.003711 14 H -0.000161 0.000099 -0.000028 -0.000004 -0.000543 0.006408 15 C 0.000655 0.001380 -0.000025 -0.001410 -0.004483 -0.007523 16 H 0.000320 0.000736 0.000011 -0.000349 0.006948 0.002837 17 H -0.000016 -0.000020 0.000004 -0.000111 -0.001637 -0.000691 18 H -0.000582 -0.000822 0.000002 0.000722 -0.002791 0.000178 19 O -0.000729 0.000291 0.000416 -0.001252 -0.000245 -0.004424 20 O 0.001978 -0.000209 0.000156 0.000022 0.000532 -0.031748 21 O -0.000287 0.000145 0.000013 -0.000064 -0.002805 0.011987 22 H 0.000114 -0.000013 -0.000066 0.000057 -0.002371 -0.001436 7 8 9 10 11 12 1 C -0.007689 -0.000766 -0.005489 -0.000918 0.000267 0.000306 2 H -0.001647 -0.002343 -0.001089 0.000115 0.000016 -0.000067 3 H 0.000623 0.000244 -0.000071 -0.000140 0.000147 0.000049 4 H 0.000404 0.000310 0.001205 0.000206 -0.000091 -0.000018 5 C -0.010443 -0.000440 0.007128 0.002561 -0.003163 0.001020 6 C 0.008855 -0.032405 0.026041 0.013840 0.019175 -0.009284 7 H 0.013701 0.013610 -0.009856 -0.004750 -0.006509 0.003520 8 H 0.013610 0.019423 0.006640 0.003143 -0.009928 -0.000045 9 C -0.009856 0.006640 0.036306 0.001695 -0.049913 0.007777 10 H -0.004750 0.003143 0.001695 -0.000351 -0.012176 0.001588 11 C -0.006509 -0.009928 -0.049913 -0.012176 0.042695 -0.001601 12 H 0.003520 -0.000045 0.007777 0.001588 -0.001601 -0.002676 13 H -0.001339 -0.001655 -0.024575 -0.001836 0.015193 -0.001954 14 H -0.002749 -0.000219 -0.001706 -0.000526 -0.000452 0.002504 15 C 0.003607 -0.001815 0.005924 0.002663 0.000497 -0.000974 16 H -0.001896 -0.002648 -0.005692 -0.000119 0.001875 -0.000508 17 H 0.000792 -0.000078 0.000614 0.000687 0.000067 -0.000118 18 H 0.000259 0.000670 0.001420 -0.000438 -0.000110 0.000078 19 O 0.001817 -0.000275 0.003220 0.000201 -0.000503 -0.000013 20 O 0.004682 0.017276 -0.033213 -0.004726 0.016188 0.000105 21 O -0.001558 -0.007986 0.023280 -0.000396 -0.004436 0.000545 22 H 0.000321 0.001458 0.000407 0.000338 -0.000676 0.000122 13 14 15 16 17 18 1 C 0.000091 -0.000161 0.000655 0.000320 -0.000016 -0.000582 2 H -0.000054 0.000099 0.001380 0.000736 -0.000020 -0.000822 3 H 0.000034 -0.000028 -0.000025 0.000011 0.000004 0.000002 4 H 0.000012 -0.000004 -0.001410 -0.000349 -0.000111 0.000722 5 C -0.000332 -0.000543 -0.004483 0.006948 -0.001637 -0.002791 6 C 0.003711 0.006408 -0.007523 0.002837 -0.000691 0.000178 7 H -0.001339 -0.002749 0.003607 -0.001896 0.000792 0.000259 8 H -0.001655 -0.000219 -0.001815 -0.002648 -0.000078 0.000670 9 C -0.024575 -0.001706 0.005924 -0.005692 0.000614 0.001420 10 H -0.001836 -0.000526 0.002663 -0.000119 0.000687 -0.000438 11 C 0.015193 -0.000452 0.000497 0.001875 0.000067 -0.000110 12 H -0.001954 0.002504 -0.000974 -0.000508 -0.000118 0.000078 13 H 0.006802 0.000412 0.000064 0.000259 -0.000034 -0.000001 14 H 0.000412 -0.003305 0.000480 0.000354 0.000034 -0.000047 15 C 0.000064 0.000480 0.002881 -0.006084 0.000751 0.001473 16 H 0.000259 0.000354 -0.006084 0.008175 0.000649 -0.003681 17 H -0.000034 0.000034 0.000751 0.000649 -0.000662 -0.000048 18 H -0.000001 -0.000047 0.001473 -0.003681 -0.000048 0.003023 19 O -0.000060 0.000007 0.001536 -0.001801 0.000070 0.000948 20 O 0.008677 -0.000968 -0.001124 -0.001330 -0.000106 0.000528 21 O -0.000976 -0.000224 -0.001878 0.003634 -0.000439 -0.000985 22 H -0.000131 -0.000166 0.000740 -0.000634 0.000000 0.000088 19 20 21 22 1 C -0.000729 0.001978 -0.000287 0.000114 2 H 0.000291 -0.000209 0.000145 -0.000013 3 H 0.000416 0.000156 0.000013 -0.000066 4 H -0.001252 0.000022 -0.000064 0.000057 5 C -0.000245 0.000532 -0.002805 -0.002371 6 C -0.004424 -0.031748 0.011987 -0.001436 7 H 0.001817 0.004682 -0.001558 0.000321 8 H -0.000275 0.017276 -0.007986 0.001458 9 C 0.003220 -0.033213 0.023280 0.000407 10 H 0.000201 -0.004726 -0.000396 0.000338 11 C -0.000503 0.016188 -0.004436 -0.000676 12 H -0.000013 0.000105 0.000545 0.000122 13 H -0.000060 0.008677 -0.000976 -0.000131 14 H 0.000007 -0.000968 -0.000224 -0.000166 15 C 0.001536 -0.001124 -0.001878 0.000740 16 H -0.001801 -0.001330 0.003634 -0.000634 17 H 0.000070 -0.000106 -0.000439 0.000000 18 H 0.000948 0.000528 -0.000985 0.000088 19 O 0.010914 0.001850 -0.005728 0.002928 20 O 0.001850 0.511289 -0.168204 0.002777 21 O -0.005728 -0.168204 0.824913 -0.003450 22 H 0.002928 0.002777 -0.003450 -0.004530 Mulliken charges and spin densities: 1 2 1 C -1.463218 0.000109 2 H 0.279283 0.000237 3 H 0.224783 0.000179 4 H 0.280436 0.000270 5 C 2.365201 0.000904 6 C -0.972505 0.000676 7 H 0.366443 0.003756 8 H 0.396538 0.002170 9 C 0.681500 -0.009948 10 H 0.359492 0.000660 11 C -1.210712 0.006561 12 H 0.260665 0.000356 13 H 0.245923 0.002307 14 H 0.250170 -0.000799 15 C -1.448011 -0.002665 16 H 0.375949 0.001055 17 H 0.326376 -0.000292 18 H 0.138080 -0.000114 19 O -1.009360 0.009168 20 O -0.252943 0.324433 21 O -0.405633 0.665101 22 H 0.211544 -0.004124 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.678715 0.000794 5 C 2.365201 0.000904 6 C -0.209525 0.006602 9 C 1.040992 -0.009287 11 C -0.453954 0.008425 15 C -0.607606 -0.002016 19 O -0.797816 0.005043 20 O -0.252943 0.324433 21 O -0.405633 0.665101 APT charges: 1 1 C 0.011342 2 H -0.004812 3 H -0.007167 4 H -0.007202 5 C 0.498759 6 C -0.048382 7 H -0.006143 8 H -0.007499 9 C 0.398153 10 H -0.018621 11 C 0.007168 12 H 0.009933 13 H -0.000817 14 H 0.008315 15 C -0.033807 16 H -0.003634 17 H -0.008571 18 H -0.002693 19 O -0.646008 20 O -0.264446 21 O -0.166418 22 H 0.292549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007837 5 C 0.498759 6 C -0.062024 9 C 0.379532 11 C 0.024599 15 C -0.048705 19 O -0.353459 20 O -0.264446 21 O -0.166418 Electronic spatial extent (au): = 1364.6549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8035 Y= -3.3788 Z= 1.6264 Tot= 3.8350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9426 YY= -58.0124 ZZ= -56.7056 XY= 1.8230 XZ= 0.6486 YZ= 1.6146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2776 YY= -0.7922 ZZ= 0.5146 XY= 1.8230 XZ= 0.6486 YZ= 1.6146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1434 YYY= 6.7777 ZZZ= -3.9234 XYY= -1.7609 XXY= -6.3515 XXZ= 5.0727 XZZ= -5.6623 YZZ= 1.3664 YYZ= 1.7962 XYZ= 1.8469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.6447 YYYY= -455.8058 ZZZZ= -250.0806 XXXY= 2.7580 XXXZ= -2.8636 YYYX= 2.4216 YYYZ= -8.4811 ZZZX= -1.5971 ZZZY= 1.1554 XXYY= -268.6065 XXZZ= -221.4814 YYZZ= -117.6548 XXYZ= 6.4423 YYXZ= 3.1715 ZZXY= -4.0739 N-N= 5.101775528161D+02 E-N=-2.100326175500D+03 KE= 4.593265535980D+02 Exact polarizability: 95.513 2.429 91.488 0.393 2.196 79.388 Approx polarizability: 91.693 1.891 100.815 1.033 1.705 89.365 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00023 -0.26127 -0.09323 -0.08715 2 H(1) 0.00020 0.88732 0.31662 0.29598 3 H(1) 0.00000 -0.01841 -0.00657 -0.00614 4 H(1) 0.00021 0.93718 0.33441 0.31261 5 C(13) -0.00045 -0.51037 -0.18211 -0.17024 6 C(13) 0.01195 13.43685 4.79460 4.48205 7 H(1) 0.00032 1.43880 0.51340 0.47993 8 H(1) -0.00016 -0.71136 -0.25383 -0.23729 9 C(13) -0.01018 -11.44026 -4.08217 -3.81606 10 H(1) 0.00228 10.16950 3.62873 3.39218 11 C(13) 0.00168 1.89076 0.67467 0.63069 12 H(1) 0.00002 0.09072 0.03237 0.03026 13 H(1) -0.00002 -0.10536 -0.03760 -0.03514 14 H(1) -0.00014 -0.64204 -0.22910 -0.21416 15 C(13) -0.00025 -0.27703 -0.09885 -0.09241 16 H(1) -0.00002 -0.07097 -0.02532 -0.02367 17 H(1) 0.00001 0.06512 0.02324 0.02172 18 H(1) 0.00001 0.02552 0.00910 0.00851 19 O(17) -0.00081 0.48998 0.17484 0.16344 20 O(17) 0.04371 -26.49663 -9.45466 -8.83832 21 O(17) 0.03966 -24.04039 -8.57821 -8.01901 22 H(1) -0.00101 -4.49367 -1.60345 -1.49893 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001808 -0.000063 -0.001745 2 Atom 0.000841 0.000222 -0.001063 3 Atom 0.001158 -0.000204 -0.000954 4 Atom 0.001758 -0.000641 -0.001117 5 Atom 0.004752 -0.000202 -0.004551 6 Atom 0.011683 0.002272 -0.013955 7 Atom -0.001240 0.004497 -0.003257 8 Atom -0.001425 0.002632 -0.001207 9 Atom -0.003648 0.013030 -0.009382 10 Atom -0.008720 0.006435 0.002284 11 Atom -0.006278 0.012991 -0.006713 12 Atom -0.002466 0.004393 -0.001926 13 Atom 0.000317 0.004118 -0.004435 14 Atom -0.003241 0.006602 -0.003361 15 Atom 0.002406 -0.001492 -0.000914 16 Atom 0.002314 -0.003535 0.001221 17 Atom 0.000585 -0.000271 -0.000313 18 Atom 0.002134 -0.001404 -0.000730 19 Atom 0.038617 -0.021078 -0.017539 20 Atom 0.583528 -0.860685 0.277156 21 Atom 0.966834 -1.447434 0.480600 22 Atom 0.033130 -0.014867 -0.018263 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001661 -0.000419 -0.000005 2 Atom -0.001504 0.000090 -0.000119 3 Atom -0.001559 -0.000986 0.000661 4 Atom -0.001005 -0.000090 0.000079 5 Atom -0.004145 0.000177 -0.000572 6 Atom -0.019566 -0.004336 0.003099 7 Atom -0.003132 0.000106 -0.001157 8 Atom -0.006030 -0.003581 0.005054 9 Atom -0.005440 0.002419 -0.008088 10 Atom -0.003292 0.004478 -0.013900 11 Atom 0.004849 -0.000179 0.000039 12 Atom 0.000940 -0.000151 -0.001738 13 Atom 0.006808 -0.002170 -0.002659 14 Atom 0.003348 0.000696 0.002747 15 Atom -0.002266 0.003092 -0.001566 16 Atom -0.002608 0.006381 -0.002444 17 Atom -0.001861 0.001854 -0.001397 18 Atom -0.000980 0.001839 -0.000443 19 Atom -0.020725 -0.026571 0.008675 20 Atom -0.115565 -1.309991 0.046891 21 Atom -0.132544 -2.135609 0.094024 22 Atom -0.006586 -0.009048 0.002599 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.246 -0.088 -0.082 0.1963 0.1871 0.9625 1 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 0.4657 0.8460 -0.2594 Bcc 0.0028 0.377 0.134 0.126 0.8629 -0.4992 -0.0789 Baa -0.0011 -0.579 -0.207 -0.193 0.2153 0.3310 0.9188 2 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 0.5956 0.7011 -0.3921 Bcc 0.0021 1.106 0.395 0.369 0.7739 -0.6316 0.0462 Baa -0.0014 -0.722 -0.258 -0.241 0.2127 -0.2541 0.9435 3 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.5716 0.8155 0.0908 Bcc 0.0026 1.375 0.491 0.459 0.7925 -0.5200 -0.3187 Baa -0.0011 -0.606 -0.216 -0.202 -0.0773 -0.3076 0.9484 4 H(1) Bbb -0.0010 -0.529 -0.189 -0.177 0.3350 0.8879 0.3153 Bcc 0.0021 1.135 0.405 0.379 0.9391 -0.3420 -0.0344 Baa -0.0046 -0.624 -0.223 -0.208 0.0631 0.1850 0.9807 5 C(13) Bbb -0.0025 -0.332 -0.118 -0.111 0.4919 0.8493 -0.1918 Bcc 0.0071 0.955 0.341 0.319 0.8684 -0.4945 0.0374 Baa -0.0147 -1.969 -0.703 -0.657 0.1970 0.0483 0.9792 6 C(13) Bbb -0.0131 -1.759 -0.628 -0.587 0.5945 0.7883 -0.1585 Bcc 0.0278 3.728 1.330 1.243 0.7796 -0.6134 -0.1265 Baa -0.0035 -1.886 -0.673 -0.629 0.2965 0.2485 0.9222 7 H(1) Bbb -0.0025 -1.319 -0.471 -0.440 0.8694 0.3295 -0.3683 Bcc 0.0060 3.205 1.144 1.069 -0.3954 0.9109 -0.1183 Baa -0.0058 -3.073 -1.097 -1.025 0.8040 0.5940 -0.0269 8 H(1) Bbb -0.0045 -2.422 -0.864 -0.808 0.3008 -0.3673 0.8801 Bcc 0.0103 5.496 1.961 1.833 -0.5129 0.7157 0.4740 Baa -0.0121 -1.617 -0.577 -0.539 -0.0878 0.2884 0.9535 9 C(13) Bbb -0.0053 -0.707 -0.252 -0.236 0.9583 0.2857 0.0018 Bcc 0.0173 2.324 0.829 0.775 -0.2719 0.9139 -0.3015 Baa -0.0110 -5.842 -2.085 -1.949 0.7046 -0.3570 -0.6133 10 H(1) Bbb -0.0085 -4.539 -1.620 -1.514 0.6840 0.5719 0.4529 Bcc 0.0195 10.382 3.704 3.463 -0.1891 0.7386 -0.6471 Baa -0.0075 -1.003 -0.358 -0.335 0.9459 -0.2246 0.2341 11 C(13) Bbb -0.0067 -0.895 -0.319 -0.299 -0.2277 0.0542 0.9722 Bcc 0.0141 1.898 0.677 0.633 0.2310 0.9729 -0.0001 Baa -0.0026 -1.397 -0.498 -0.466 0.9355 -0.1980 -0.2926 12 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 0.3298 0.1925 0.9242 Bcc 0.0050 2.647 0.944 0.883 0.1267 0.9611 -0.2454 Baa -0.0053 -2.816 -1.005 -0.939 0.3458 0.0149 0.9382 13 H(1) Bbb -0.0048 -2.571 -0.917 -0.858 0.7296 -0.6329 -0.2589 Bcc 0.0101 5.387 1.922 1.797 0.5899 0.7741 -0.2298 Baa -0.0043 -2.315 -0.826 -0.772 0.8334 -0.3603 0.4192 14 H(1) Bbb -0.0040 -2.124 -0.758 -0.708 -0.4745 -0.0775 0.8768 Bcc 0.0083 4.439 1.584 1.481 0.2834 0.9296 0.2355 Baa -0.0029 -0.385 -0.137 -0.128 -0.2751 0.4891 0.8277 15 C(13) Bbb -0.0025 -0.334 -0.119 -0.112 0.5448 0.7887 -0.2849 Bcc 0.0054 0.719 0.257 0.240 0.7922 -0.3725 0.4834 Baa -0.0046 -2.480 -0.885 -0.827 -0.5814 0.2990 0.7567 16 H(1) Bbb -0.0045 -2.416 -0.862 -0.806 0.3996 0.9151 -0.0545 Bcc 0.0092 4.896 1.747 1.633 0.7087 -0.2707 0.6515 Baa -0.0018 -0.959 -0.342 -0.320 0.7373 0.4039 -0.5414 17 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 0.0745 0.7480 0.6595 Bcc 0.0035 1.859 0.663 0.620 0.6714 -0.5266 0.5215 Baa -0.0017 -0.893 -0.319 -0.298 0.4181 0.7931 -0.4430 18 H(1) Bbb -0.0016 -0.857 -0.306 -0.286 -0.2393 0.5666 0.7885 Bcc 0.0033 1.749 0.624 0.584 0.8763 -0.2237 0.4266 Baa -0.0283 2.050 0.731 0.684 0.1984 -0.4651 0.8627 19 O(17) Bbb -0.0274 1.985 0.708 0.662 0.4078 0.8396 0.3588 Bcc 0.0558 -4.035 -1.440 -1.346 0.8913 -0.2806 -0.3563 Baa -0.9205 66.609 23.768 22.218 0.5479 0.6071 0.5755 20 O(17) Bbb -0.8340 60.349 21.534 20.130 -0.3770 0.7933 -0.4780 Bcc 1.7545 -126.957 -45.302 -42.348 0.7468 -0.0449 -0.6636 Baa -1.4624 105.818 37.758 35.297 0.3195 0.8962 0.3078 21 O(17) Bbb -1.4168 102.515 36.580 34.195 0.5848 -0.4421 0.6801 Bcc 2.8791 -208.333 -74.338 -69.492 0.7456 -0.0373 -0.6653 Baa -0.0203 -10.818 -3.860 -3.608 0.1224 -0.3048 0.9445 22 H(1) Bbb -0.0154 -8.192 -2.923 -2.733 0.1805 0.9426 0.2808 Bcc 0.0356 19.010 6.783 6.341 0.9759 -0.1361 -0.1704 --------------------------------------------------------------------------------- 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 --- -9.8181 -4.9121 -0.0005 -0.0002 0.0007 6.6915 Low frequencies --- 51.4957 92.4896 144.1744 Diagonal vibrational polarizability: 19.0025520 9.8386746 8.2521727 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 -- 51.4646 92.4712 144.1739 Red. masses -- 4.6436 4.6393 3.9389 Frc consts -- 0.0072 0.0234 0.0482 IR Inten -- 0.3848 1.6651 2.4945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.10 -0.02 -0.06 0.10 0.05 -0.09 0.08 2 1 0.03 0.04 0.23 -0.08 -0.01 0.21 -0.03 -0.06 0.15 3 1 0.04 -0.18 0.13 0.04 -0.16 0.12 0.13 -0.15 0.08 4 1 0.00 0.01 0.04 0.00 -0.09 0.10 0.06 -0.11 0.13 5 6 -0.02 0.01 -0.02 -0.01 0.04 -0.03 0.03 -0.02 -0.05 6 6 0.01 -0.08 0.05 -0.03 0.12 -0.13 0.02 0.05 -0.17 7 1 0.03 -0.03 0.17 -0.01 0.05 -0.33 -0.01 0.00 -0.32 8 1 0.03 -0.20 0.06 -0.07 0.32 -0.14 0.00 0.22 -0.17 9 6 -0.01 -0.05 -0.02 -0.02 -0.04 0.02 0.06 0.04 -0.05 10 1 -0.07 -0.14 0.01 0.04 -0.19 0.06 0.17 0.11 -0.08 11 6 -0.05 0.02 -0.19 0.04 -0.10 -0.04 0.06 0.00 0.15 12 1 -0.12 -0.06 -0.29 0.14 -0.15 -0.17 0.15 0.07 0.22 13 1 -0.05 0.02 -0.19 0.04 -0.22 0.06 0.10 0.02 0.23 14 1 -0.01 0.15 -0.22 0.00 0.02 -0.06 -0.05 -0.11 0.19 15 6 -0.04 0.22 -0.06 -0.12 0.08 -0.02 -0.11 -0.03 -0.03 16 1 -0.08 0.22 -0.15 -0.07 0.19 -0.12 -0.03 0.12 -0.14 17 1 0.00 0.29 0.06 -0.30 0.11 0.01 -0.36 -0.01 -0.03 18 1 -0.07 0.29 -0.11 -0.08 -0.04 0.05 -0.05 -0.21 0.09 19 8 -0.05 -0.09 -0.21 0.14 0.02 -0.07 0.15 -0.02 -0.04 20 8 0.12 0.03 0.04 -0.21 0.00 0.24 0.02 0.01 -0.07 21 8 0.01 -0.03 0.29 0.20 -0.04 -0.07 -0.26 0.04 0.15 22 1 0.03 0.00 -0.20 0.08 0.02 -0.20 0.16 0.03 -0.10 4 5 6 A A A Frequencies -- 178.5975 217.0099 234.9101 Red. masses -- 3.5681 1.0973 1.0349 Frc consts -- 0.0671 0.0304 0.0336 IR Inten -- 0.8765 0.3570 0.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.15 -0.04 -0.02 0.00 -0.01 0.01 -0.01 0.01 2 1 -0.14 -0.14 0.00 -0.03 0.00 -0.02 -0.29 -0.22 -0.33 3 1 -0.19 -0.18 -0.02 -0.02 0.02 -0.01 0.22 0.43 -0.09 4 1 0.01 -0.26 -0.15 -0.01 -0.01 0.00 0.08 -0.24 0.45 5 6 0.06 0.01 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.09 0.11 -0.01 0.01 -0.01 0.00 0.00 -0.01 7 1 -0.03 0.09 0.14 -0.02 0.00 -0.03 -0.01 0.00 0.00 8 1 0.01 0.04 0.11 -0.02 0.03 -0.01 0.00 -0.01 -0.01 9 6 -0.06 0.04 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.17 0.02 0.05 -0.02 0.01 -0.01 0.00 0.00 -0.01 11 6 0.06 -0.06 -0.15 0.02 -0.03 0.01 0.00 0.00 0.02 12 1 0.04 -0.03 -0.10 -0.20 0.20 0.49 0.01 0.00 0.02 13 1 -0.04 -0.15 -0.34 -0.10 0.15 -0.49 0.00 0.00 0.03 14 1 0.29 -0.08 -0.17 0.39 -0.49 0.08 -0.02 -0.01 0.02 15 6 0.21 0.05 0.01 -0.03 0.00 0.00 -0.01 0.02 -0.01 16 1 0.23 0.04 0.07 -0.02 0.01 -0.01 -0.18 -0.19 0.04 17 1 0.31 0.07 0.05 -0.05 0.00 -0.01 0.28 -0.01 -0.02 18 1 0.22 0.09 -0.11 -0.02 -0.02 0.01 -0.12 0.29 -0.05 19 8 0.12 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.01 -0.02 20 8 -0.13 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.01 21 8 -0.19 0.04 0.00 0.04 -0.01 0.03 0.00 0.00 0.01 22 1 0.13 0.02 -0.02 0.00 0.01 0.00 0.05 0.02 0.01 7 8 9 A A A Frequencies -- 266.7134 279.6983 304.2092 Red. masses -- 1.8600 1.7174 2.7635 Frc consts -- 0.0780 0.0792 0.1507 IR Inten -- 1.1029 1.6252 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.07 -0.07 -0.04 0.00 -0.12 -0.08 0.00 2 1 0.31 0.15 0.26 0.03 0.08 0.21 -0.14 -0.05 0.06 3 1 0.14 -0.21 0.11 -0.22 -0.30 0.07 -0.20 -0.16 0.02 4 1 0.02 0.23 -0.07 -0.07 0.02 -0.26 -0.07 -0.13 -0.11 5 6 0.03 -0.06 -0.01 -0.02 0.04 0.01 -0.06 -0.01 0.01 6 6 0.02 -0.02 -0.05 -0.03 0.04 -0.05 -0.01 0.02 0.01 7 1 -0.05 -0.04 -0.08 0.01 0.02 -0.13 -0.04 0.02 0.01 8 1 0.02 0.03 -0.05 -0.01 0.13 -0.05 -0.02 0.02 0.01 9 6 0.02 0.02 -0.01 -0.03 -0.03 -0.04 0.05 0.07 0.01 10 1 0.05 -0.02 -0.01 -0.03 0.01 -0.05 0.03 0.09 0.01 11 6 0.00 0.04 -0.01 -0.06 -0.02 0.05 0.24 -0.10 -0.01 12 1 -0.07 0.08 0.08 -0.02 -0.01 0.05 0.52 -0.09 -0.13 13 1 -0.01 0.11 -0.11 -0.02 0.00 0.13 0.16 -0.40 0.10 14 1 0.07 -0.03 0.00 -0.16 -0.05 0.07 0.24 -0.02 -0.02 15 6 0.02 -0.07 -0.01 0.02 0.04 0.00 -0.10 -0.03 0.01 16 1 -0.20 -0.38 0.10 -0.21 -0.28 0.11 -0.22 -0.19 0.04 17 1 0.44 -0.13 -0.07 0.47 -0.01 -0.03 0.08 -0.06 -0.03 18 1 -0.14 0.30 -0.07 -0.14 0.43 -0.12 -0.18 0.15 0.03 19 8 -0.06 -0.07 -0.03 0.07 0.07 0.05 -0.13 -0.02 -0.01 20 8 -0.09 0.04 0.07 0.04 -0.03 -0.07 0.07 0.08 -0.02 21 8 -0.05 0.07 -0.03 0.05 -0.08 0.04 0.04 0.09 0.00 22 1 -0.08 -0.11 -0.02 0.07 0.08 0.02 -0.09 -0.02 0.07 10 11 12 A A A Frequencies -- 352.1375 376.2608 408.4540 Red. masses -- 2.3536 2.7256 2.7034 Frc consts -- 0.1720 0.2273 0.2657 IR Inten -- 0.8395 1.5465 1.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.11 -0.05 -0.08 -0.07 -0.06 0.00 0.13 2 1 0.18 0.07 -0.12 -0.10 -0.10 -0.10 -0.26 0.04 0.25 3 1 -0.12 0.04 -0.10 -0.19 -0.07 -0.06 0.10 -0.11 0.13 4 1 -0.03 0.15 -0.26 0.02 -0.17 -0.17 -0.01 -0.12 0.24 5 6 0.02 0.01 -0.02 0.02 -0.03 0.01 -0.04 0.12 -0.05 6 6 0.00 -0.02 0.12 0.06 -0.04 -0.07 -0.01 0.07 0.03 7 1 0.06 0.06 0.35 0.07 -0.11 -0.29 0.10 0.06 -0.06 8 1 -0.06 -0.28 0.14 0.00 0.20 -0.07 -0.14 0.14 0.04 9 6 -0.01 0.01 0.08 0.14 -0.07 0.08 0.03 -0.02 0.14 10 1 -0.09 0.01 0.09 0.20 -0.14 0.09 0.00 -0.02 0.14 11 6 0.00 0.01 -0.01 0.01 0.12 -0.04 0.00 0.05 -0.03 12 1 -0.02 -0.02 -0.05 -0.29 0.04 -0.03 -0.16 -0.02 -0.08 13 1 -0.02 -0.02 -0.06 0.04 0.34 -0.19 -0.02 0.11 -0.15 14 1 0.08 0.06 -0.04 0.11 0.19 -0.07 0.13 0.17 -0.07 15 6 -0.18 -0.06 0.00 -0.08 0.11 0.00 0.04 -0.14 -0.03 16 1 -0.38 -0.25 -0.06 -0.16 0.10 -0.16 0.07 -0.25 0.23 17 1 -0.09 -0.12 -0.10 -0.02 0.19 0.15 0.07 -0.32 -0.32 18 1 -0.31 0.13 0.21 -0.14 0.25 -0.02 0.07 -0.24 0.05 19 8 0.17 0.00 -0.04 -0.04 0.01 0.10 -0.03 0.09 -0.12 20 8 0.01 -0.02 0.03 0.07 -0.09 0.10 0.10 -0.10 0.02 21 8 -0.03 0.02 -0.01 -0.08 0.04 -0.08 -0.03 -0.02 -0.04 22 1 0.15 0.06 -0.18 -0.05 -0.04 0.15 0.00 0.13 -0.13 13 14 15 A A A Frequencies -- 439.7249 478.5188 507.8252 Red. masses -- 2.0153 2.2271 1.2423 Frc consts -- 0.2296 0.3005 0.1888 IR Inten -- 2.9313 6.8319 122.5394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 -0.08 0.00 -0.03 0.01 0.00 0.01 2 1 0.20 0.03 -0.18 -0.11 -0.04 -0.10 -0.01 0.00 0.02 3 1 -0.08 0.24 -0.05 -0.28 0.07 -0.02 0.08 0.01 0.00 4 1 -0.07 0.22 -0.06 0.02 -0.12 -0.16 -0.01 0.00 0.08 5 6 -0.02 -0.05 0.09 0.04 0.06 0.09 -0.02 -0.02 -0.02 6 6 -0.07 0.08 -0.02 0.10 0.04 -0.01 -0.03 -0.02 -0.01 7 1 -0.11 -0.08 -0.49 0.07 0.06 0.06 -0.01 -0.01 0.00 8 1 -0.14 0.58 -0.03 0.25 0.00 -0.02 -0.07 -0.03 0.00 9 6 -0.04 0.00 0.10 0.07 0.01 -0.10 -0.02 -0.02 0.03 10 1 -0.09 0.03 0.09 0.10 0.02 -0.11 -0.01 -0.01 0.03 11 6 -0.01 -0.02 -0.01 0.03 0.08 0.01 -0.01 -0.03 0.00 12 1 0.01 -0.05 -0.07 -0.04 0.09 0.05 0.01 -0.03 -0.01 13 1 -0.05 -0.11 -0.04 0.10 0.22 0.06 -0.03 -0.07 -0.01 14 1 0.08 0.05 -0.04 -0.09 0.03 0.03 0.02 -0.02 -0.01 15 6 0.02 0.01 0.09 0.00 -0.02 0.15 0.01 0.00 -0.04 16 1 0.03 0.02 0.09 -0.04 -0.09 0.20 0.04 0.04 -0.06 17 1 0.05 0.03 0.12 -0.01 -0.10 0.02 0.04 0.03 0.02 18 1 0.03 0.03 0.04 -0.02 -0.04 0.27 0.01 0.02 -0.12 19 8 0.02 -0.13 -0.06 -0.03 -0.03 -0.09 0.04 0.03 0.07 20 8 0.07 -0.02 -0.03 -0.08 -0.01 0.00 0.04 0.01 0.00 21 8 -0.01 0.00 -0.01 0.01 -0.07 0.03 0.00 0.04 0.00 22 1 0.06 -0.04 -0.16 -0.36 -0.20 -0.52 -0.61 -0.36 -0.65 16 17 18 A A A Frequencies -- 529.8110 564.5534 780.5501 Red. masses -- 3.7928 2.9681 3.2684 Frc consts -- 0.6273 0.5574 1.1733 IR Inten -- 2.3195 7.9201 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.09 -0.04 0.13 -0.12 -0.06 -0.11 0.07 0.06 2 1 0.10 -0.07 0.01 -0.04 -0.11 -0.02 -0.05 0.06 0.03 3 1 0.22 -0.14 -0.04 0.04 -0.17 -0.04 -0.14 0.14 0.06 4 1 0.15 -0.11 0.01 0.27 -0.31 -0.14 -0.16 0.14 0.07 5 6 0.09 -0.05 -0.05 0.17 0.06 0.00 0.02 -0.01 0.04 6 6 -0.04 0.14 0.08 0.07 0.07 0.05 0.15 0.17 0.13 7 1 -0.13 0.08 -0.05 0.10 0.01 -0.16 0.17 0.13 0.00 8 1 -0.17 0.24 0.08 0.07 0.28 0.04 0.27 0.30 0.12 9 6 -0.05 0.16 0.10 -0.08 -0.07 0.02 0.04 -0.04 -0.04 10 1 -0.16 0.32 0.06 -0.20 -0.12 0.04 -0.16 -0.10 0.00 11 6 0.08 0.13 -0.01 -0.15 -0.14 0.01 -0.02 -0.04 -0.02 12 1 0.07 0.08 -0.10 -0.11 -0.11 0.05 -0.12 -0.01 0.08 13 1 0.02 0.05 -0.09 -0.12 -0.13 0.08 0.11 0.18 0.12 14 1 0.23 0.27 -0.06 -0.23 -0.20 0.04 -0.26 -0.12 0.03 15 6 -0.05 0.01 -0.08 -0.02 0.00 0.05 -0.02 -0.04 -0.25 16 1 -0.15 0.00 -0.28 -0.17 -0.09 -0.09 -0.07 -0.05 -0.35 17 1 -0.12 0.05 -0.01 -0.16 -0.06 -0.06 -0.09 -0.05 -0.29 18 1 -0.12 0.08 0.06 -0.09 0.02 0.38 -0.04 -0.03 -0.18 19 8 -0.08 0.01 0.06 -0.10 0.06 -0.05 -0.01 -0.14 0.08 20 8 -0.08 -0.07 -0.09 0.05 0.06 -0.01 0.00 0.01 0.00 21 8 0.04 -0.21 0.06 0.00 0.10 -0.01 0.00 0.01 0.00 22 1 -0.24 -0.19 0.07 -0.14 -0.06 0.08 0.00 -0.13 0.05 19 20 21 A A A Frequencies -- 815.0599 885.3167 917.4582 Red. masses -- 2.9545 1.9840 1.9110 Frc consts -- 1.1564 0.9162 0.9477 IR Inten -- 3.3967 2.2106 8.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.02 -0.05 -0.04 0.02 -0.07 -0.03 2 1 0.15 -0.03 -0.03 0.14 -0.02 -0.02 0.24 -0.06 -0.05 3 1 0.15 -0.03 -0.04 0.19 -0.05 -0.06 0.23 -0.02 -0.06 4 1 -0.04 0.07 0.03 -0.08 0.10 0.07 -0.14 0.15 0.11 5 6 -0.03 -0.01 -0.01 -0.07 -0.01 -0.04 -0.08 -0.06 0.01 6 6 -0.08 0.20 -0.04 0.00 0.16 -0.05 -0.04 -0.01 0.14 7 1 -0.15 0.35 0.43 0.14 0.29 0.30 -0.03 -0.12 -0.19 8 1 0.04 -0.26 -0.03 -0.05 -0.24 -0.02 -0.11 0.28 0.13 9 6 -0.04 0.10 -0.13 0.08 -0.09 0.06 0.03 -0.10 -0.05 10 1 0.00 -0.26 -0.03 0.17 0.05 0.02 -0.26 -0.20 0.01 11 6 -0.02 0.01 -0.05 0.01 -0.09 0.04 0.10 0.03 -0.05 12 1 0.24 0.21 0.16 -0.45 -0.31 -0.12 0.03 0.14 0.16 13 1 0.03 -0.04 0.15 0.07 0.23 -0.10 0.32 0.34 0.22 14 1 -0.25 -0.28 0.05 0.03 0.21 -0.04 -0.30 -0.16 0.05 15 6 -0.01 0.00 0.05 -0.03 -0.01 0.07 -0.01 -0.02 0.03 16 1 0.03 0.04 0.04 0.08 0.08 0.13 0.03 0.03 0.02 17 1 0.04 0.04 0.13 0.10 0.06 0.21 0.03 0.04 0.13 18 1 0.00 0.02 -0.05 0.01 0.01 -0.17 0.00 0.00 -0.10 19 8 -0.02 -0.03 0.01 -0.01 -0.03 0.01 0.01 0.10 -0.04 20 8 0.15 -0.14 0.14 -0.03 0.06 -0.07 -0.02 0.02 -0.01 21 8 -0.03 0.00 -0.04 0.01 0.01 0.01 0.00 0.01 0.00 22 1 -0.03 -0.04 0.00 0.02 0.00 0.03 0.00 0.11 -0.06 22 23 24 A A A Frequencies -- 948.4522 968.0321 1002.2186 Red. masses -- 1.4760 2.1144 1.7662 Frc consts -- 0.7823 1.1674 1.0452 IR Inten -- 0.4479 5.7516 16.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.05 0.05 0.05 -0.02 0.03 0.01 -0.10 2 1 0.31 -0.23 -0.29 -0.24 0.07 0.08 -0.21 0.13 0.18 3 1 -0.29 0.21 0.04 -0.04 -0.11 0.02 0.32 -0.28 -0.08 4 1 0.13 -0.06 -0.25 0.24 -0.22 -0.10 0.08 -0.12 0.11 5 6 -0.06 0.03 0.08 0.03 0.11 -0.04 -0.09 0.06 -0.06 6 6 0.01 0.00 0.00 -0.15 0.00 -0.01 0.12 -0.02 0.02 7 1 0.02 0.00 0.01 -0.15 0.02 0.05 0.36 -0.03 -0.12 8 1 0.07 0.01 -0.01 -0.32 -0.10 0.01 0.07 0.12 0.02 9 6 0.00 0.01 0.00 0.01 -0.09 -0.01 -0.03 0.00 0.03 10 1 0.05 0.02 -0.01 -0.08 -0.19 0.02 -0.15 0.01 0.04 11 6 -0.01 0.00 0.01 0.09 0.02 -0.02 -0.03 0.06 -0.02 12 1 0.01 -0.01 -0.02 -0.05 0.04 0.08 0.25 0.17 0.05 13 1 -0.04 -0.04 -0.03 0.25 0.29 0.12 -0.10 -0.18 0.04 14 1 0.05 0.02 0.00 -0.14 -0.02 0.02 0.03 -0.12 0.02 15 6 -0.08 0.05 -0.07 0.02 0.09 -0.01 -0.08 0.01 0.05 16 1 0.15 0.03 0.41 -0.03 -0.09 0.22 0.14 0.09 0.34 17 1 0.11 -0.13 -0.35 -0.06 -0.14 -0.41 0.14 0.00 0.05 18 1 0.08 -0.20 -0.33 0.05 -0.08 0.27 0.04 -0.08 -0.30 19 8 -0.01 0.02 0.00 0.01 -0.12 0.07 0.01 -0.08 0.05 20 8 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.05 -0.04 0.01 -0.08 0.02 0.07 0.07 -0.08 25 26 27 A A A Frequencies -- 1021.8606 1058.2931 1104.1018 Red. masses -- 1.3141 1.8615 1.8888 Frc consts -- 0.8085 1.2284 1.3566 IR Inten -- 1.1554 17.4921 3.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.04 0.03 0.04 -0.07 -0.06 0.00 0.04 2 1 -0.30 0.03 0.01 -0.21 0.11 0.14 0.05 -0.02 -0.04 3 1 -0.34 0.00 0.10 0.16 -0.21 -0.04 -0.12 0.14 0.03 4 1 0.33 -0.30 -0.21 0.12 -0.14 0.05 -0.14 0.14 0.00 5 6 0.03 -0.02 0.01 -0.04 -0.01 0.03 0.07 -0.05 -0.12 6 6 -0.01 0.01 -0.01 -0.03 -0.04 0.10 0.07 -0.03 -0.03 7 1 -0.05 0.02 0.04 -0.38 -0.15 -0.10 0.01 -0.05 -0.06 8 1 -0.15 -0.05 0.01 0.10 0.24 0.07 -0.34 -0.06 0.01 9 6 -0.01 0.00 0.02 0.08 0.14 -0.10 0.05 0.13 0.07 10 1 -0.12 -0.05 0.05 0.21 0.28 -0.15 -0.25 0.19 0.08 11 6 0.02 -0.01 -0.02 -0.02 -0.12 0.02 -0.02 -0.08 -0.08 12 1 -0.02 0.03 0.05 -0.37 -0.28 -0.09 -0.15 -0.01 0.11 13 1 0.09 0.10 0.07 0.03 0.13 -0.10 0.13 0.13 0.12 14 1 -0.12 -0.06 0.01 -0.10 0.10 -0.03 -0.38 -0.21 0.00 15 6 -0.05 -0.10 0.00 -0.03 0.01 -0.01 -0.04 0.06 0.05 16 1 0.10 0.14 -0.14 0.03 0.01 0.11 0.08 0.02 0.35 17 1 0.13 0.14 0.40 0.02 -0.03 -0.07 0.08 -0.05 -0.10 18 1 -0.02 0.04 -0.42 0.01 -0.04 -0.09 0.05 -0.10 -0.01 19 8 0.00 0.01 -0.03 0.01 0.00 0.01 0.02 0.01 -0.01 20 8 0.00 0.00 -0.01 0.02 -0.04 0.04 -0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.03 0.04 -0.02 0.04 0.13 -0.14 -0.12 -0.32 0.26 28 29 30 A A A Frequencies -- 1160.5925 1172.4563 1207.4613 Red. masses -- 2.0816 1.8718 1.9721 Frc consts -- 1.6520 1.5160 1.6940 IR Inten -- 17.0363 30.6074 36.3737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.05 -0.04 0.01 -0.01 0.04 -0.07 2 1 -0.02 0.01 0.00 0.12 -0.09 -0.09 -0.18 0.14 0.16 3 1 -0.04 0.02 0.01 -0.01 0.01 0.00 0.15 -0.20 -0.04 4 1 0.00 0.01 0.00 0.07 -0.05 -0.08 0.01 -0.06 0.15 5 6 0.03 0.00 -0.03 -0.12 0.07 0.05 0.03 -0.13 0.14 6 6 -0.08 0.04 0.09 0.02 -0.03 -0.06 0.02 0.02 -0.08 7 1 -0.15 0.00 0.00 0.18 0.02 0.01 -0.44 0.03 0.18 8 1 -0.31 0.09 0.11 -0.13 -0.08 -0.04 0.44 -0.11 -0.10 9 6 0.22 -0.06 0.00 0.08 0.09 0.10 0.01 0.00 0.14 10 1 0.52 0.01 -0.05 0.00 0.17 0.09 0.08 -0.26 0.21 11 6 -0.13 0.04 -0.05 -0.03 -0.04 -0.09 0.00 0.00 -0.05 12 1 0.32 0.17 -0.01 -0.03 0.07 0.11 0.03 0.10 0.11 13 1 -0.25 -0.41 0.04 0.06 -0.01 0.13 0.05 -0.03 0.13 14 1 0.03 -0.31 0.02 -0.31 -0.26 0.00 -0.13 -0.15 0.01 15 6 -0.02 -0.01 0.00 0.08 -0.02 -0.02 -0.03 0.05 -0.03 16 1 0.03 0.03 0.05 -0.12 -0.08 -0.32 -0.01 -0.03 0.12 17 1 0.04 0.00 0.03 -0.16 0.03 0.03 0.02 -0.09 -0.25 18 1 -0.01 0.00 -0.04 -0.05 0.13 0.24 0.05 -0.12 -0.04 19 8 0.01 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.05 -0.03 20 8 -0.03 0.04 -0.03 -0.02 0.02 -0.01 -0.01 0.04 -0.04 21 8 -0.01 -0.03 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.01 22 1 -0.04 -0.11 0.10 0.16 0.44 -0.37 0.00 0.04 -0.02 31 32 33 A A A Frequencies -- 1263.5515 1295.9435 1310.4819 Red. masses -- 2.8490 7.2932 1.6053 Frc consts -- 2.6800 7.2167 1.6243 IR Inten -- 29.1628 9.4551 7.5268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.05 0.01 -0.01 0.05 0.00 -0.01 0.03 2 1 0.29 0.06 0.14 0.03 -0.08 -0.11 0.05 -0.07 -0.09 3 1 0.33 0.10 -0.12 -0.07 0.10 0.03 -0.01 0.07 0.01 4 1 -0.28 0.20 0.20 0.02 0.03 -0.15 0.01 0.02 -0.12 5 6 0.21 0.24 0.13 -0.04 0.06 -0.14 -0.02 0.08 -0.11 6 6 -0.05 -0.07 -0.05 -0.01 -0.03 0.05 -0.04 -0.03 0.03 7 1 -0.22 -0.08 0.00 -0.09 -0.08 -0.07 -0.11 -0.04 0.02 8 1 -0.16 -0.08 -0.04 0.53 0.15 -0.02 0.62 0.19 -0.04 9 6 -0.01 0.02 0.02 -0.08 0.01 0.00 -0.06 0.03 0.07 10 1 0.02 0.07 0.01 0.26 -0.09 0.01 0.53 -0.13 0.06 11 6 0.02 -0.01 -0.02 0.04 -0.04 0.01 0.02 -0.01 -0.05 12 1 -0.05 0.00 0.04 -0.16 -0.07 0.03 -0.03 0.08 0.12 13 1 0.06 0.04 0.03 0.07 0.07 0.00 0.10 0.06 0.11 14 1 -0.09 -0.03 0.00 -0.07 0.05 0.00 -0.11 -0.05 -0.02 15 6 -0.08 -0.08 -0.03 0.00 -0.03 0.02 0.00 -0.03 0.00 16 1 0.14 0.21 -0.11 0.05 0.03 0.04 0.08 0.06 0.05 17 1 0.18 0.01 0.11 0.00 0.06 0.16 0.02 0.07 0.17 18 1 -0.04 0.03 -0.43 -0.05 0.07 0.08 -0.07 0.09 0.07 19 8 -0.02 -0.04 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 20 8 0.01 0.01 0.01 0.17 0.39 0.16 -0.03 -0.06 -0.05 21 8 -0.01 -0.02 -0.01 -0.17 -0.36 -0.16 0.03 0.06 0.03 22 1 0.04 0.08 -0.06 -0.04 -0.11 0.07 -0.04 -0.15 0.12 34 35 36 A A A Frequencies -- 1320.7487 1368.8375 1376.8947 Red. masses -- 1.2965 1.3412 1.2719 Frc consts -- 1.3325 1.4806 1.4207 IR Inten -- 23.0821 7.9564 18.9231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.02 -0.02 0.01 0.01 -0.02 -0.01 2 1 0.00 0.05 0.04 -0.14 -0.01 0.05 -0.14 0.05 0.13 3 1 0.06 -0.10 -0.01 -0.13 0.11 0.01 -0.18 0.10 0.00 4 1 0.06 -0.10 0.07 -0.10 0.16 -0.01 -0.11 0.14 0.12 5 6 0.00 -0.03 0.09 0.03 -0.03 -0.06 0.07 -0.07 -0.01 6 6 -0.08 0.00 0.00 0.05 0.04 0.00 0.02 0.01 0.03 7 1 0.60 0.09 -0.02 -0.40 -0.04 -0.03 0.30 0.01 -0.07 8 1 0.05 0.00 -0.01 0.07 -0.10 0.00 -0.31 -0.01 0.06 9 6 -0.04 -0.02 0.01 -0.05 -0.11 0.02 -0.08 0.04 -0.01 10 1 0.28 0.54 -0.17 0.03 0.67 -0.19 0.55 -0.33 0.02 11 6 0.01 -0.02 -0.05 -0.01 0.01 -0.04 0.02 -0.02 0.00 12 1 0.04 0.07 0.08 0.11 0.11 0.07 -0.02 0.02 0.06 13 1 0.11 0.11 0.07 0.09 0.07 0.13 0.03 0.06 -0.04 14 1 -0.09 -0.04 -0.03 0.07 -0.01 -0.03 -0.07 0.07 -0.02 15 6 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.02 0.02 -0.01 16 1 0.00 -0.01 -0.01 0.03 0.02 0.07 0.03 0.02 0.08 17 1 -0.02 -0.01 -0.05 0.06 0.01 0.01 0.12 0.00 -0.02 18 1 -0.01 0.01 -0.01 0.00 -0.03 0.06 0.02 -0.10 0.07 19 8 0.02 0.02 -0.03 -0.02 0.00 0.03 -0.03 0.00 0.02 20 8 0.01 0.00 0.03 0.01 -0.01 0.03 0.00 0.01 -0.01 21 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.09 -0.24 0.20 0.10 0.29 -0.22 0.10 0.32 -0.26 37 38 39 A A A Frequencies -- 1408.9840 1423.7176 1427.1257 Red. masses -- 1.2974 1.4283 1.4014 Frc consts -- 1.5176 1.7057 1.6817 IR Inten -- 10.8965 31.5766 18.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.03 -0.03 0.01 0.02 0.01 -0.01 0.01 2 1 0.22 -0.07 -0.21 0.06 -0.01 -0.04 -0.14 0.00 0.06 3 1 0.25 -0.15 0.02 0.07 0.01 0.00 -0.08 0.12 0.00 4 1 0.13 -0.20 -0.14 0.02 -0.04 -0.06 -0.07 0.13 -0.04 5 6 -0.01 -0.01 -0.02 0.05 -0.03 -0.03 0.06 -0.04 -0.06 6 6 0.06 0.02 0.02 -0.07 -0.01 0.00 -0.10 -0.01 0.01 7 1 -0.16 -0.05 -0.09 0.19 0.03 0.00 0.29 0.04 -0.02 8 1 -0.19 -0.09 0.04 0.24 0.03 -0.03 0.40 0.04 -0.04 9 6 -0.06 -0.01 0.00 0.07 0.03 0.00 0.04 0.00 0.00 10 1 0.30 -0.01 -0.03 -0.22 -0.08 0.06 -0.19 0.05 0.01 11 6 0.00 -0.01 -0.01 -0.10 -0.10 0.00 0.04 0.05 0.01 12 1 0.05 0.06 0.09 0.46 0.16 0.15 -0.24 -0.13 -0.16 13 1 0.05 0.06 0.03 0.14 0.43 0.06 -0.09 -0.22 -0.03 14 1 0.01 0.08 -0.04 0.32 0.33 -0.14 -0.13 -0.25 0.09 15 6 0.02 0.01 0.10 -0.02 0.01 0.02 -0.01 0.02 0.09 16 1 -0.17 0.05 -0.35 -0.02 0.03 -0.04 -0.12 0.08 -0.27 17 1 -0.13 -0.24 -0.35 0.12 -0.02 -0.03 0.05 -0.19 -0.27 18 1 0.08 0.06 -0.39 0.05 -0.11 -0.02 0.10 -0.06 -0.29 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.05 0.17 -0.14 0.06 0.19 -0.15 40 41 42 A A A Frequencies -- 1429.5417 1459.3700 1485.7762 Red. masses -- 1.3410 1.0890 1.0562 Frc consts -- 1.6146 1.3665 1.3737 IR Inten -- 19.7553 2.8289 1.9316 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.05 0.01 0.00 0.00 -0.04 -0.02 -0.02 2 1 -0.36 0.06 0.26 -0.07 -0.06 -0.09 0.30 0.26 0.43 3 1 -0.35 0.20 -0.03 -0.03 -0.09 0.02 0.00 0.46 -0.10 4 1 -0.18 0.31 0.15 -0.05 0.08 0.02 0.17 -0.32 -0.02 5 6 -0.06 0.05 0.03 0.00 0.00 0.00 0.01 -0.02 -0.03 6 6 0.02 0.00 0.00 0.02 -0.06 -0.04 0.00 -0.01 0.00 7 1 -0.06 -0.03 -0.05 -0.03 0.18 0.64 -0.01 0.03 0.11 8 1 -0.02 -0.05 0.00 -0.17 0.66 -0.04 0.01 0.12 -0.01 9 6 0.01 0.02 0.01 -0.02 -0.02 0.00 -0.01 0.00 0.00 10 1 0.02 -0.06 0.03 0.04 0.05 -0.03 0.03 0.01 0.00 11 6 -0.03 -0.04 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 12 1 0.14 0.08 0.09 0.02 -0.02 -0.04 0.01 -0.04 -0.08 13 1 0.05 0.14 0.03 0.04 0.06 0.05 0.03 0.05 0.04 14 1 0.09 0.15 -0.06 0.07 -0.04 0.00 0.06 -0.09 0.02 15 6 0.03 -0.01 0.05 0.00 0.01 0.02 0.03 0.01 0.00 16 1 -0.08 -0.01 -0.17 -0.05 0.01 -0.09 -0.11 -0.23 0.18 17 1 -0.25 -0.12 -0.18 0.06 -0.03 -0.04 -0.31 0.07 0.07 18 1 0.00 0.18 -0.28 0.04 -0.07 -0.03 0.04 0.04 -0.18 19 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.07 -0.23 0.19 0.00 0.00 0.00 0.02 0.06 -0.05 43 44 45 A A A Frequencies -- 1494.3671 1498.9858 1506.2667 Red. masses -- 1.0444 1.0524 1.0737 Frc consts -- 1.3741 1.3933 1.4353 IR Inten -- 4.0049 4.5198 9.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 -0.03 0.01 -0.01 -0.01 2 1 -0.04 0.02 0.07 0.35 0.06 0.00 0.06 0.08 0.14 3 1 0.08 0.11 -0.03 -0.39 -0.15 0.05 -0.04 0.13 -0.03 4 1 0.01 0.00 -0.12 0.06 -0.21 0.50 0.05 -0.08 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.02 0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 7 1 0.03 0.02 0.05 0.00 0.01 0.04 -0.02 -0.03 -0.09 8 1 -0.01 0.06 0.00 0.04 0.05 -0.01 -0.05 -0.08 0.01 9 6 0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.01 10 1 -0.07 0.01 -0.02 -0.08 -0.01 0.00 0.03 -0.05 0.00 11 6 0.03 -0.02 -0.03 0.00 0.00 -0.01 -0.03 0.01 -0.02 12 1 -0.29 0.23 0.53 -0.12 0.06 0.15 -0.22 -0.09 -0.09 13 1 -0.09 -0.43 0.13 -0.01 -0.13 0.10 0.16 0.00 0.45 14 1 -0.06 0.47 -0.12 0.06 0.12 -0.04 0.43 -0.20 -0.01 15 6 0.00 0.02 0.00 0.00 -0.03 0.01 -0.02 0.01 0.01 16 1 -0.13 -0.12 -0.03 0.24 0.27 0.01 -0.08 0.09 -0.28 17 1 0.05 0.05 0.07 0.00 -0.12 -0.17 0.41 -0.02 0.00 18 1 0.09 -0.17 -0.03 -0.15 0.29 0.08 0.09 -0.28 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.02 0.05 -0.04 -0.03 -0.09 0.08 46 47 48 A A A Frequencies -- 1506.7335 1520.7687 3045.7985 Red. masses -- 1.0682 1.0566 1.0422 Frc consts -- 1.4288 1.4398 5.6964 IR Inten -- 0.5678 8.2516 19.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.01 0.02 -0.02 0.00 0.00 0.00 2 1 -0.13 -0.12 -0.21 0.17 -0.05 -0.16 0.00 -0.04 0.02 3 1 0.07 -0.20 0.04 -0.31 -0.28 0.08 -0.01 -0.01 -0.04 4 1 -0.08 0.14 -0.04 -0.04 -0.02 0.41 0.04 0.02 0.01 5 6 0.05 -0.01 0.01 0.01 0.04 -0.02 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 0.02 7 1 0.09 0.00 -0.04 -0.05 -0.03 -0.06 0.05 -0.35 0.12 8 1 -0.02 -0.03 0.00 0.07 -0.05 0.00 -0.03 -0.01 -0.31 9 6 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 -0.07 0.01 0.03 0.02 0.00 0.00 0.01 0.04 11 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 -0.05 0.00 0.04 -0.01 -0.03 -0.01 0.03 -0.02 13 1 0.14 -0.07 0.44 -0.01 0.03 -0.05 0.02 -0.01 -0.01 14 1 0.40 -0.11 -0.03 -0.05 -0.03 0.01 0.00 0.01 0.03 15 6 0.02 -0.01 -0.01 0.01 0.03 0.00 0.00 0.00 0.04 16 1 0.03 -0.16 0.28 -0.36 -0.37 -0.02 0.32 -0.28 -0.15 17 1 -0.40 0.06 0.05 -0.04 0.16 0.23 0.04 0.52 -0.30 18 1 -0.05 0.22 -0.18 0.22 -0.37 -0.19 -0.38 -0.18 -0.06 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.07 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3048.3699 3054.4641 3061.5101 Red. masses -- 1.0495 1.0397 1.0364 Frc consts -- 5.7459 5.7151 5.7232 IR Inten -- 5.5027 19.5726 14.6117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.03 -0.02 -0.02 0.00 0.00 0.00 2 1 0.03 -0.29 0.16 -0.04 0.45 -0.25 0.00 0.03 -0.02 3 1 -0.04 -0.05 -0.30 0.06 0.08 0.49 0.00 0.01 0.04 4 1 0.22 0.15 0.04 -0.37 -0.24 -0.06 -0.03 -0.02 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 -0.05 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.01 7 1 -0.08 0.53 -0.19 -0.04 0.28 -0.10 -0.02 0.10 -0.03 8 1 0.05 0.01 0.48 0.03 0.01 0.27 0.01 0.00 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 12 1 0.02 -0.05 0.03 0.02 -0.06 0.04 -0.13 0.43 -0.27 13 1 -0.04 0.02 0.02 -0.06 0.02 0.02 0.46 -0.19 -0.19 14 1 0.00 -0.01 -0.06 -0.01 -0.02 -0.08 0.06 0.14 0.62 15 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 16 1 0.15 -0.13 -0.07 0.13 -0.11 -0.06 0.01 -0.01 -0.01 17 1 0.02 0.23 -0.13 0.01 0.19 -0.11 0.00 0.01 -0.01 18 1 -0.17 -0.08 -0.03 -0.14 -0.07 -0.02 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3094.6156 3110.3191 3122.3580 Red. masses -- 1.0992 1.0905 1.1006 Frc consts -- 6.2019 6.2158 6.3219 IR Inten -- 3.0901 7.7375 13.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 2 1 0.00 0.04 -0.02 0.00 0.04 -0.02 0.01 -0.13 0.07 3 1 -0.01 -0.01 -0.05 -0.01 -0.01 -0.06 0.01 0.02 0.07 4 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.09 -0.05 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.04 -0.07 -0.01 0.02 -0.03 0.00 0.00 0.00 7 1 0.08 -0.57 0.18 0.03 -0.21 0.07 0.00 0.02 -0.01 8 1 0.06 0.03 0.67 0.03 0.01 0.31 0.00 0.00 0.00 9 6 0.00 0.01 0.03 -0.01 -0.02 -0.07 0.00 0.00 -0.01 10 1 -0.04 -0.10 -0.38 0.08 0.22 0.82 0.01 0.03 0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 12 1 0.00 0.00 0.00 -0.04 0.13 -0.07 -0.01 0.02 -0.01 13 1 -0.05 0.02 0.02 0.11 -0.05 -0.04 0.03 -0.01 -0.01 14 1 0.00 0.00 0.01 -0.02 -0.05 -0.21 0.00 -0.01 -0.05 15 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.09 0.01 16 1 -0.04 0.04 0.02 0.08 -0.07 -0.04 -0.43 0.36 0.21 17 1 0.00 0.05 -0.03 -0.01 -0.08 0.05 0.04 0.58 -0.35 18 1 0.01 0.00 0.00 0.04 0.02 0.01 0.31 0.12 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3131.0434 3133.9431 3138.9392 Red. masses -- 1.1026 1.1027 1.1022 Frc consts -- 6.3684 6.3810 6.3985 IR Inten -- 26.8159 10.3305 32.7405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.02 0.02 0.01 -0.05 -0.06 -0.02 2 1 0.06 -0.60 0.32 0.01 -0.11 0.06 -0.04 0.27 -0.16 3 1 0.08 0.13 0.68 -0.01 -0.02 -0.15 0.03 0.05 0.35 4 1 -0.02 0.00 -0.02 -0.26 -0.17 -0.04 0.66 0.41 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 8 1 0.01 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 -0.02 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.01 0.03 -0.02 0.01 -0.05 0.03 0.01 -0.03 0.02 13 1 0.00 0.00 0.00 -0.05 0.02 0.02 0.00 0.00 0.00 14 1 0.00 -0.01 -0.03 0.01 0.02 0.08 0.00 0.01 0.03 15 6 0.00 0.01 0.00 -0.08 0.00 0.01 -0.03 -0.01 0.00 16 1 0.08 -0.06 -0.04 0.38 -0.35 -0.19 0.10 -0.10 -0.05 17 1 -0.01 -0.10 0.06 -0.01 0.08 -0.04 0.00 0.10 -0.06 18 1 -0.04 -0.01 -0.01 0.64 0.30 0.12 0.29 0.14 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3142.5119 3147.8539 3825.5089 Red. masses -- 1.1013 1.1030 1.0662 Frc consts -- 6.4075 6.4397 9.1935 IR Inten -- 21.2347 14.3808 91.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.06 0.02 0.01 -0.04 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.08 0.28 0.00 -0.01 -0.03 0.00 0.00 0.00 11 6 0.01 0.01 -0.09 -0.06 0.07 0.00 0.00 0.00 0.00 12 1 0.12 -0.43 0.24 0.15 -0.54 0.33 0.00 0.00 0.00 13 1 -0.31 0.13 0.11 0.65 -0.25 -0.26 0.00 0.00 0.00 14 1 0.08 0.17 0.69 -0.02 -0.01 -0.08 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.05 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 -0.06 -0.03 -0.01 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 0.05 -0.04 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.73 0.59 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 779.216951563.875051900.55422 X 0.99958 0.02863 0.00384 Y -0.02873 0.99912 0.03061 Z -0.00296 -0.03070 0.99952 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11115 0.05538 0.04557 Rotational constants (GHZ): 2.31610 1.15402 0.94959 Zero-point vibrational energy 500180.9 (Joules/Mol) 119.54610 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.05 133.05 207.43 256.96 312.23 (Kelvin) 337.98 383.74 402.42 437.69 506.65 541.35 587.67 632.67 688.48 730.65 762.28 812.27 1123.04 1172.69 1273.77 1320.02 1364.61 1392.78 1441.97 1470.23 1522.65 1588.55 1669.83 1686.90 1737.27 1817.97 1864.57 1885.49 1900.26 1969.45 1981.04 2027.21 2048.41 2053.31 2056.79 2099.71 2137.70 2150.06 2156.70 2167.18 2167.85 2188.04 4382.22 4385.92 4394.69 4404.82 4452.46 4475.05 4492.37 4504.87 4509.04 4516.23 4521.37 4529.05 5504.05 Zero-point correction= 0.190509 (Hartree/Particle) Thermal correction to Energy= 0.201302 Thermal correction to Enthalpy= 0.202246 Thermal correction to Gibbs Free Energy= 0.154211 Sum of electronic and zero-point Energies= -461.860053 Sum of electronic and thermal Energies= -461.849259 Sum of electronic and thermal Enthalpies= -461.848315 Sum of electronic and thermal Free Energies= -461.896351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.319 40.026 101.099 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.228 Vibrational 124.542 34.065 29.924 Vibration 1 0.596 1.977 4.760 Vibration 2 0.602 1.955 3.607 Vibration 3 0.616 1.909 2.748 Vibration 4 0.629 1.869 2.343 Vibration 5 0.646 1.815 1.984 Vibration 6 0.655 1.787 1.841 Vibration 7 0.672 1.734 1.617 Vibration 8 0.680 1.711 1.536 Vibration 9 0.695 1.666 1.394 Vibration 10 0.729 1.571 1.157 Vibration 11 0.747 1.521 1.054 Vibration 12 0.773 1.452 0.932 Vibration 13 0.800 1.384 0.827 Vibration 14 0.835 1.298 0.714 Vibration 15 0.863 1.233 0.639 Vibration 16 0.885 1.184 0.588 Vibration 17 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.116976D-70 -70.931903 -163.326743 Total V=0 0.496473D+17 16.695896 38.443721 Vib (Bot) 0.177907D-84 -84.749806 -195.143640 Vib (Bot) 1 0.401622D+01 0.603818 1.390342 Vib (Bot) 2 0.222248D+01 0.346838 0.798624 Vib (Bot) 3 0.140874D+01 0.148831 0.342696 Vib (Bot) 4 0.112514D+01 0.051208 0.117910 Vib (Bot) 5 0.912632D+00 -0.039704 -0.091422 Vib (Bot) 6 0.836624D+00 -0.077469 -0.178380 Vib (Bot) 7 0.725812D+00 -0.139176 -0.320465 Vib (Bot) 8 0.687499D+00 -0.162728 -0.374694 Vib (Bot) 9 0.623662D+00 -0.205050 -0.472146 Vib (Bot) 10 0.523214D+00 -0.281321 -0.647765 Vib (Bot) 11 0.481785D+00 -0.317147 -0.730257 Vib (Bot) 12 0.433651D+00 -0.362859 -0.835515 Vib (Bot) 13 0.393221D+00 -0.405363 -0.933384 Vib (Bot) 14 0.349953D+00 -0.455991 -1.049957 Vib (Bot) 15 0.321387D+00 -0.492972 -1.135110 Vib (Bot) 16 0.301914D+00 -0.520117 -1.197614 Vib (Bot) 17 0.274079D+00 -0.562124 -1.294337 Vib (V=0) 0.755080D+03 2.877993 6.626824 Vib (V=0) 1 0.454723D+01 0.657747 1.514517 Vib (V=0) 2 0.277803D+01 0.443737 1.021742 Vib (V=0) 3 0.199484D+01 0.299908 0.690565 Vib (V=0) 4 0.173124D+01 0.238357 0.548837 Vib (V=0) 5 0.154062D+01 0.187697 0.432187 Vib (V=0) 6 0.147465D+01 0.168689 0.388420 Vib (V=0) 7 0.138136D+01 0.140308 0.323071 Vib (V=0) 8 0.135009D+01 0.130363 0.300172 Vib (V=0) 9 0.129935D+01 0.113725 0.261861 Vib (V=0) 10 0.122371D+01 0.087678 0.201885 Vib (V=0) 11 0.119435D+01 0.077130 0.177599 Vib (V=0) 12 0.116186D+01 0.065152 0.150019 Vib (V=0) 13 0.113610D+01 0.055416 0.127601 Vib (V=0) 14 0.111030D+01 0.045441 0.104631 Vib (V=0) 15 0.109438D+01 0.039169 0.090189 Vib (V=0) 16 0.108408D+01 0.035062 0.080734 Vib (V=0) 17 0.107019D+01 0.029462 0.067839 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.544774D+06 5.736217 13.208127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003152 -0.000000543 -0.000003295 2 1 0.000002194 -0.000000302 0.000001251 3 1 -0.000000358 0.000000011 -0.000000440 4 1 0.000001244 -0.000000703 -0.000000272 5 6 -0.000006352 -0.000003416 -0.000001090 6 6 -0.000002332 0.000006404 -0.000002030 7 1 0.000004633 0.000001511 -0.000004146 8 1 -0.000003849 -0.000003513 -0.000004112 9 6 -0.000001070 -0.000042310 0.000020252 10 1 -0.000000609 0.000007424 -0.000001567 11 6 0.000002396 0.000009139 0.000006398 12 1 0.000002672 -0.000001468 -0.000001576 13 1 -0.000000873 -0.000001939 0.000000072 14 1 -0.000000473 -0.000001068 -0.000001849 15 6 0.000001598 -0.000001089 0.000002304 16 1 -0.000006735 0.000003705 -0.000001851 17 1 0.000000046 0.000000860 0.000003904 18 1 -0.000000796 0.000003187 0.000003552 19 8 -0.000001080 0.000002389 0.000002878 20 8 0.000017268 0.000048682 -0.000005699 21 8 -0.000011301 -0.000031720 -0.000010137 22 1 0.000000626 0.000004759 -0.000002545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048682 RMS 0.000010092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033821 RMS 0.000006308 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 --- 0.00155 0.00235 0.00284 0.00341 0.00458 Eigenvalues --- 0.00558 0.01179 0.03498 0.03689 0.03834 Eigenvalues --- 0.04378 0.04455 0.04490 0.04536 0.04562 Eigenvalues --- 0.04569 0.04750 0.05644 0.06406 0.06942 Eigenvalues --- 0.07202 0.08012 0.10978 0.12163 0.12539 Eigenvalues --- 0.12554 0.13033 0.13675 0.14183 0.14446 Eigenvalues --- 0.14859 0.14977 0.17117 0.17464 0.18119 Eigenvalues --- 0.19374 0.20135 0.23784 0.24601 0.26969 Eigenvalues --- 0.28223 0.29663 0.30967 0.32826 0.33386 Eigenvalues --- 0.33785 0.33794 0.34045 0.34145 0.34233 Eigenvalues --- 0.34264 0.34515 0.34611 0.34672 0.34730 Eigenvalues --- 0.34979 0.38380 0.46875 0.52801 0.54134 Angle between quadratic step and forces= 77.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042705 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 0.00000 0.00000 0.00000 0.00000 2.06036 R2 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R3 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R4 2.87981 0.00001 0.00000 0.00002 0.00002 2.87983 R5 2.91492 0.00000 0.00000 0.00001 0.00001 2.91493 R6 2.88839 0.00001 0.00000 0.00002 0.00002 2.88841 R7 2.68260 0.00001 0.00000 0.00003 0.00003 2.68263 R8 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R9 2.06464 0.00000 0.00000 0.00001 0.00001 2.06466 R10 2.87720 -0.00001 0.00000 -0.00004 -0.00004 2.87716 R11 2.05781 0.00000 0.00000 -0.00001 -0.00001 2.05780 R12 2.86231 -0.00001 0.00000 -0.00006 -0.00006 2.86225 R13 2.76888 0.00002 0.00000 0.00015 0.00015 2.76903 R14 2.05768 0.00000 0.00000 0.00001 0.00001 2.05768 R15 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R16 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R17 2.06016 0.00001 0.00000 0.00001 0.00001 2.06017 R18 2.06291 0.00000 0.00000 0.00000 0.00000 2.06292 R19 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 R20 1.81630 0.00000 0.00000 -0.00001 -0.00001 1.81628 R21 2.45145 -0.00003 0.00000 -0.00007 -0.00007 2.45138 A1 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A2 1.89757 0.00000 0.00000 -0.00001 -0.00001 1.89756 A3 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A4 1.88888 0.00000 0.00000 0.00000 0.00000 1.88888 A5 1.92663 0.00000 0.00000 -0.00002 -0.00002 1.92661 A6 1.91275 0.00000 0.00000 0.00002 0.00002 1.91277 A7 1.88534 0.00000 0.00000 0.00000 0.00000 1.88533 A8 1.92120 0.00001 0.00000 0.00005 0.00005 1.92125 A9 1.83295 0.00000 0.00000 -0.00003 -0.00003 1.83292 A10 1.95523 -0.00001 0.00000 0.00000 0.00000 1.95522 A11 1.94316 0.00000 0.00000 0.00001 0.00001 1.94317 A12 1.92168 0.00000 0.00000 -0.00002 -0.00002 1.92166 A13 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A14 1.88851 0.00001 0.00000 0.00003 0.00003 1.88854 A15 2.08446 -0.00002 0.00000 -0.00010 -0.00010 2.08436 A16 1.86297 0.00000 0.00000 -0.00002 -0.00002 1.86295 A17 1.84559 0.00001 0.00000 0.00011 0.00011 1.84570 A18 1.89340 0.00001 0.00000 -0.00001 -0.00001 1.89339 A19 1.95151 0.00000 0.00000 0.00005 0.00005 1.95156 A20 1.96015 0.00001 0.00000 0.00011 0.00011 1.96026 A21 1.94246 -0.00002 0.00000 -0.00027 -0.00027 1.94219 A22 1.93477 0.00000 0.00000 0.00008 0.00008 1.93485 A23 1.83996 0.00000 0.00000 -0.00008 -0.00008 1.83989 A24 1.82753 0.00001 0.00000 0.00009 0.00009 1.82762 A25 1.91150 0.00000 0.00000 -0.00001 -0.00001 1.91150 A26 1.93534 0.00000 0.00000 0.00003 0.00003 1.93537 A27 1.93299 0.00000 0.00000 -0.00001 -0.00001 1.93298 A28 1.89411 0.00000 0.00000 0.00002 0.00002 1.89412 A29 1.89079 0.00000 0.00000 -0.00003 -0.00003 1.89076 A30 1.89813 0.00000 0.00000 0.00000 0.00000 1.89812 A31 1.94105 -0.00001 0.00000 -0.00005 -0.00005 1.94101 A32 1.94238 0.00001 0.00000 0.00003 0.00003 1.94241 A33 1.91068 0.00001 0.00000 0.00003 0.00003 1.91071 A34 1.89303 0.00000 0.00000 -0.00001 -0.00001 1.89302 A35 1.88187 0.00000 0.00000 0.00000 0.00000 1.88188 A36 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A37 1.89695 0.00001 0.00000 0.00011 0.00011 1.89706 A38 1.97550 -0.00001 0.00000 -0.00006 -0.00006 1.97544 D1 -1.12456 0.00000 0.00000 -0.00003 -0.00003 -1.12459 D2 1.01525 0.00000 0.00000 -0.00001 -0.00001 1.01525 D3 3.08327 0.00000 0.00000 -0.00002 -0.00002 3.08325 D4 0.98308 0.00000 0.00000 -0.00004 -0.00004 0.98304 D5 3.12289 0.00000 0.00000 -0.00002 -0.00002 3.12287 D6 -1.09228 0.00000 0.00000 -0.00003 -0.00003 -1.09231 D7 3.06188 0.00000 0.00000 -0.00003 -0.00003 3.06185 D8 -1.08149 0.00000 0.00000 -0.00001 -0.00001 -1.08150 D9 0.98653 0.00000 0.00000 -0.00003 -0.00003 0.98650 D10 0.88966 0.00000 0.00000 -0.00011 -0.00011 0.88955 D11 -1.11702 0.00000 0.00000 -0.00010 -0.00010 -1.11712 D12 2.99042 0.00000 0.00000 -0.00003 -0.00003 2.99039 D13 -1.22919 -0.00001 0.00000 -0.00017 -0.00017 -1.22936 D14 3.04732 -0.00001 0.00000 -0.00016 -0.00016 3.04715 D15 0.87157 0.00000 0.00000 -0.00009 -0.00009 0.87148 D16 2.89352 0.00000 0.00000 -0.00015 -0.00015 2.89337 D17 0.88684 0.00000 0.00000 -0.00014 -0.00014 0.88671 D18 -1.28890 0.00000 0.00000 -0.00007 -0.00007 -1.28897 D19 2.99766 0.00000 0.00000 0.00011 0.00011 2.99776 D20 -1.17272 0.00000 0.00000 0.00008 0.00008 -1.17265 D21 0.91991 0.00000 0.00000 0.00011 0.00011 0.92003 D22 -1.18745 0.00000 0.00000 0.00013 0.00013 -1.18731 D23 0.92536 0.00000 0.00000 0.00010 0.00010 0.92546 D24 3.01800 0.00000 0.00000 0.00014 0.00014 3.01814 D25 0.98501 0.00000 0.00000 0.00013 0.00013 0.98514 D26 3.09781 0.00000 0.00000 0.00010 0.00010 3.09791 D27 -1.09273 0.00000 0.00000 0.00014 0.00014 -1.09260 D28 -3.09885 0.00000 0.00000 0.00057 0.00057 -3.09829 D29 1.14823 0.00000 0.00000 0.00059 0.00059 1.14882 D30 -1.03116 0.00001 0.00000 0.00060 0.00060 -1.03056 D31 -0.75656 0.00000 0.00000 -0.00027 -0.00027 -0.75683 D32 -2.94448 0.00000 0.00000 -0.00051 -0.00051 -2.94498 D33 1.29610 -0.00001 0.00000 -0.00052 -0.00052 1.29559 D34 1.36021 0.00000 0.00000 -0.00025 -0.00025 1.35997 D35 -0.82770 0.00000 0.00000 -0.00048 -0.00048 -0.82818 D36 -2.87031 -0.00001 0.00000 -0.00049 -0.00049 -2.87080 D37 -2.92996 0.00000 0.00000 -0.00022 -0.00022 -2.93018 D38 1.16531 0.00000 0.00000 -0.00046 -0.00046 1.16485 D39 -0.87729 -0.00001 0.00000 -0.00047 -0.00047 -0.87776 D40 1.11741 0.00000 0.00000 -0.00046 -0.00046 1.11695 D41 -3.07590 0.00001 0.00000 -0.00043 -0.00043 -3.07633 D42 -0.96689 0.00001 0.00000 -0.00042 -0.00042 -0.96731 D43 -1.07963 0.00000 0.00000 -0.00068 -0.00068 -1.08031 D44 1.01025 0.00000 0.00000 -0.00065 -0.00065 1.00960 D45 3.11925 0.00000 0.00000 -0.00064 -0.00064 3.11862 D46 -3.05565 -0.00001 0.00000 -0.00068 -0.00068 -3.05632 D47 -0.96577 -0.00001 0.00000 -0.00064 -0.00064 -0.96641 D48 1.14324 -0.00001 0.00000 -0.00063 -0.00063 1.14260 D49 -1.48257 0.00000 0.00000 -0.00106 -0.00106 -1.48363 D50 0.63653 0.00000 0.00000 -0.00121 -0.00120 0.63532 D51 2.67883 0.00000 0.00000 -0.00111 -0.00111 2.67772 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 Tue Apr 3 05:26:14 2018.