Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496722/Gau-159630.inp" -scrdir="/scratch/9496722/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 159635. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r008-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; ---- M008 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.74385 -2.16222 -0.81346 6 -2.38801 -1.29626 -0.63397 1 -2.82467 -0.98298 -1.58864 1 -3.2118 -1.6096 0.01946 6 -1.58368 -0.15656 0.00988 6 -0.42305 0.24647 -0.92394 1 -0.87055 0.68199 -1.82503 1 0.09284 -0.66482 -1.24754 6 0.61651 1.23347 -0.3554 1 0.1354 1.99105 0.27331 1 1.08453 1.78045 -1.18305 6 1.72393 0.59487 0.47183 1 2.37736 1.34321 0.93052 1 1.34484 -0.09342 1.22745 6 -2.50758 1.02845 0.33422 1 -2.96717 1.43112 -0.57498 1 -1.96302 1.83397 0.83407 1 -3.31683 0.70946 1.00201 8 -0.96876 -0.63218 1.22815 1 -1.66043 -0.95196 1.82316 8 2.56231 -0.18193 -0.4507 8 3.51828 -0.83699 0.18593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0972 estimate D2E/DX2 ! ! R4 R(2,5) 1.5364 estimate D2E/DX2 ! ! R5 R(5,6) 1.5432 estimate D2E/DX2 ! ! R6 R(5,15) 1.5372 estimate D2E/DX2 ! ! R7 R(5,19) 1.4452 estimate D2E/DX2 ! ! R8 R(6,7) 1.0963 estimate D2E/DX2 ! ! R9 R(6,8) 1.096 estimate D2E/DX2 ! ! R10 R(6,9) 1.5421 estimate D2E/DX2 ! ! R11 R(9,10) 1.0958 estimate D2E/DX2 ! ! R12 R(9,11) 1.0969 estimate D2E/DX2 ! ! R13 R(9,12) 1.5227 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.0901 estimate D2E/DX2 ! ! R16 R(12,21) 1.4688 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0933 estimate D2E/DX2 ! ! R19 R(15,18) 1.0966 estimate D2E/DX2 ! ! R20 R(19,20) 0.9668 estimate D2E/DX2 ! ! R21 R(21,22) 1.3222 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5444 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2838 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.344 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5404 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2064 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.8151 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5044 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.2198 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.384 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.2327 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.0244 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.3647 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1048 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.392 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.811 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.246 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.9006 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8868 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.9811 estimate D2E/DX2 ! ! A20 A(6,9,11) 109.1844 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.9702 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.9916 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.3121 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.9828 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.0377 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.8581 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.2003 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.4195 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.5064 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.4532 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1249 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.4122 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.351 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5186 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.6217 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.6666 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8605 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.8569 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.2837 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.7831 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.5062 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.2271 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.7061 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.017 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.2122 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.8546 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.4222 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 66.3329 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -47.9213 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -171.3054 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -56.4118 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -170.666 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 65.9499 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -175.7582 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 69.9875 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -53.3966 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -61.3741 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.478 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.9311 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.9656 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.1823 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.7292 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.3375 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.1895 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.3574 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.2847 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -176.2738 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.5138 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -37.8112 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -154.2879 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 84.2044 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 83.6126 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -32.8642 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -154.3718 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -160.9408 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 82.5824 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -38.9252 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -174.4851 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -49.0971 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 69.0165 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -50.5072 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 74.8807 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -167.0056 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 63.3565 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -171.2555 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -53.1419 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -176.6576 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 63.2499 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -55.0845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.743853 -2.162221 -0.813464 2 6 0 -2.388012 -1.296263 -0.633971 3 1 0 -2.824674 -0.982984 -1.588638 4 1 0 -3.211797 -1.609604 0.019455 5 6 0 -1.583680 -0.156560 0.009883 6 6 0 -0.423051 0.246465 -0.923944 7 1 0 -0.870551 0.681993 -1.825034 8 1 0 0.092839 -0.664816 -1.247539 9 6 0 0.616508 1.233468 -0.355403 10 1 0 0.135395 1.991054 0.273308 11 1 0 1.084532 1.780451 -1.183046 12 6 0 1.723931 0.594869 0.471830 13 1 0 2.377358 1.343210 0.930522 14 1 0 1.344838 -0.093422 1.227451 15 6 0 -2.507577 1.028449 0.334220 16 1 0 -2.967172 1.431119 -0.574981 17 1 0 -1.963016 1.833966 0.834069 18 1 0 -3.316832 0.709462 1.002009 19 8 0 -0.968760 -0.632184 1.228146 20 1 0 -1.660425 -0.951961 1.823163 21 8 0 2.562306 -0.181926 -0.450696 22 8 0 3.518284 -0.836992 0.185930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094094 0.000000 3 H 1.777546 1.095539 0.000000 4 H 1.775950 1.097164 1.768751 0.000000 5 C 2.173990 1.536366 2.185935 2.182245 0.000000 6 C 2.749271 2.514988 2.778697 3.480244 1.543218 7 H 3.142528 2.763117 2.578106 3.759653 2.139777 8 H 2.409166 2.632454 2.954566 3.663129 2.156421 9 C 4.160748 3.937547 4.274957 4.783252 2.628010 10 H 4.686399 4.242310 4.590616 4.922690 2.763486 11 H 4.866314 4.671853 4.804474 5.603296 3.506344 12 C 4.612922 4.659104 5.236884 5.424551 3.423205 13 H 5.684533 5.667734 6.230448 6.386533 4.334364 14 H 4.240905 4.341185 5.109453 4.951867 3.172172 15 C 3.475749 2.521106 2.800678 2.748513 1.537214 16 H 3.803351 2.788820 2.622156 3.107924 2.185598 17 H 4.328037 3.483403 3.814075 3.752496 2.187549 18 H 3.743897 2.749922 3.133376 2.520816 2.176723 19 O 2.666450 2.433671 3.391423 2.729011 1.445168 20 H 2.902325 2.585621 3.605111 2.468322 1.981549 21 O 4.753543 5.077498 5.563826 5.966538 4.171568 22 O 5.517708 5.980594 6.588135 6.776329 5.150147 6 7 8 9 10 6 C 0.000000 7 H 1.096314 0.000000 8 H 1.096033 1.753715 0.000000 9 C 1.542108 2.162241 2.161855 0.000000 10 H 2.188348 2.669945 3.060789 1.095757 0.000000 11 H 2.166346 2.332618 2.639497 1.096918 1.751052 12 C 2.584396 3.466196 2.683933 1.522665 2.124192 13 H 3.533297 4.310361 3.741009 2.183172 2.424465 14 H 2.805255 3.850569 2.831884 2.190098 2.591945 15 C 2.557288 2.731714 3.482997 3.205857 2.813471 16 H 2.828026 2.553359 3.769475 3.595837 3.264819 17 H 2.825290 3.096991 3.847537 2.903340 2.177719 18 H 3.506798 3.738612 4.309868 4.193842 3.753845 19 O 2.387742 3.325449 2.693896 2.915709 3.002041 20 H 3.242517 4.074684 3.547619 3.834928 3.779994 21 O 3.052841 3.797324 2.639396 2.408018 3.337053 22 O 4.235543 5.060945 3.717277 3.605572 4.410149 11 12 13 14 15 11 H 0.000000 12 C 2.133788 0.000000 13 H 2.515899 1.094248 0.000000 14 H 3.064254 1.090146 1.793928 0.000000 15 C 3.971253 4.255889 4.931251 4.110664 0.000000 16 H 4.111944 4.878686 5.553221 4.915935 1.095453 17 H 3.655019 3.906425 4.369095 3.848568 1.093276 18 H 5.029263 5.069863 5.729795 4.735675 1.096626 19 O 3.981289 3.054220 3.897084 2.375500 2.434084 20 H 4.902872 3.958870 4.729515 3.181755 2.618519 21 O 2.563411 1.468788 2.065916 2.075148 5.271130 22 O 3.827303 2.313367 2.570877 2.522207 6.309743 16 17 18 19 20 16 H 0.000000 17 H 1.776524 0.000000 18 H 1.769166 1.767917 0.000000 19 O 3.391480 2.688073 2.713779 0.000000 20 H 3.624604 2.971743 2.485620 0.966800 0.000000 21 O 5.761292 5.117908 6.121208 3.935692 4.857453 22 O 6.912630 6.131782 7.055233 4.611044 5.432566 21 22 21 O 0.000000 22 O 1.322232 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.743853 -2.162221 -0.813464 2 6 0 -2.388012 -1.296263 -0.633971 3 1 0 -2.824674 -0.982984 -1.588638 4 1 0 -3.211797 -1.609604 0.019455 5 6 0 -1.583680 -0.156560 0.009883 6 6 0 -0.423051 0.246465 -0.923944 7 1 0 -0.870551 0.681993 -1.825034 8 1 0 0.092839 -0.664816 -1.247539 9 6 0 0.616508 1.233468 -0.355403 10 1 0 0.135395 1.991054 0.273308 11 1 0 1.084532 1.780451 -1.183046 12 6 0 1.723931 0.594869 0.471830 13 1 0 2.377358 1.343210 0.930522 14 1 0 1.344838 -0.093422 1.227451 15 6 0 -2.507577 1.028449 0.334220 16 1 0 -2.967172 1.431119 -0.574981 17 1 0 -1.963016 1.833966 0.834069 18 1 0 -3.316832 0.709462 1.002009 19 8 0 -0.968760 -0.632184 1.228146 20 1 0 -1.660425 -0.951961 1.823163 21 8 0 2.562306 -0.181926 -0.450696 22 8 0 3.518284 -0.836992 0.185930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0569530 0.7697624 0.7320769 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 487.6608516822 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 = 487.6464181820 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-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) = -462.043044345 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0066 = 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 ********************************************************************** 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 -- -19.36187 -19.31335 -19.25975 -10.35874 -10.33995 Alpha occ. eigenvalues -- -10.29952 -10.29250 -10.28643 -10.28467 -1.28119 Alpha occ. eigenvalues -- -1.13033 -0.97779 -0.90844 -0.85744 -0.79957 Alpha occ. eigenvalues -- -0.78082 -0.71264 -0.66581 -0.60894 -0.60390 Alpha occ. eigenvalues -- -0.58394 -0.56291 -0.55559 -0.53551 -0.51662 Alpha occ. eigenvalues -- -0.51271 -0.49451 -0.47919 -0.47208 -0.45375 Alpha occ. eigenvalues -- -0.44550 -0.43501 -0.42985 -0.40111 -0.36954 Alpha occ. eigenvalues -- -0.35993 -0.35696 Alpha virt. eigenvalues -- 0.02447 0.03343 0.03518 0.04141 0.05045 Alpha virt. eigenvalues -- 0.05359 0.05678 0.05845 0.06255 0.07696 Alpha virt. eigenvalues -- 0.07852 0.08164 0.08404 0.10040 0.10809 Alpha virt. eigenvalues -- 0.10924 0.11236 0.11371 0.12435 0.12546 Alpha virt. eigenvalues -- 0.13157 0.13343 0.13777 0.13945 0.14444 Alpha virt. eigenvalues -- 0.14622 0.14696 0.15022 0.15648 0.16087 Alpha virt. eigenvalues -- 0.16635 0.17372 0.17824 0.18679 0.18999 Alpha virt. eigenvalues -- 0.19255 0.20075 0.20704 0.21669 0.21961 Alpha virt. eigenvalues -- 0.22157 0.22460 0.22941 0.23087 0.23396 Alpha virt. eigenvalues -- 0.24163 0.24585 0.24966 0.25546 0.25622 Alpha virt. eigenvalues -- 0.26508 0.26874 0.27231 0.27941 0.28316 Alpha virt. eigenvalues -- 0.29009 0.29633 0.29835 0.30426 0.31293 Alpha virt. eigenvalues -- 0.31509 0.31928 0.32522 0.32928 0.33738 Alpha virt. eigenvalues -- 0.33979 0.34164 0.34749 0.35463 0.35900 Alpha virt. eigenvalues -- 0.36560 0.37012 0.37139 0.37340 0.37925 Alpha virt. eigenvalues -- 0.38587 0.38750 0.39030 0.39114 0.40026 Alpha virt. eigenvalues -- 0.40296 0.40695 0.40853 0.40996 0.41463 Alpha virt. eigenvalues -- 0.41757 0.42315 0.42466 0.43499 0.44152 Alpha virt. eigenvalues -- 0.44280 0.44858 0.45810 0.46064 0.46374 Alpha virt. eigenvalues -- 0.46697 0.47026 0.47595 0.47899 0.48075 Alpha virt. eigenvalues -- 0.49220 0.49568 0.50076 0.50193 0.51231 Alpha virt. eigenvalues -- 0.51916 0.52514 0.52929 0.53012 0.53449 Alpha virt. eigenvalues -- 0.54031 0.54466 0.55391 0.56101 0.56382 Alpha virt. eigenvalues -- 0.57100 0.57436 0.58090 0.58422 0.59077 Alpha virt. eigenvalues -- 0.59764 0.60162 0.60432 0.61105 0.61653 Alpha virt. eigenvalues -- 0.62276 0.62696 0.63517 0.64207 0.64846 Alpha virt. eigenvalues -- 0.65320 0.65763 0.66674 0.66904 0.67993 Alpha virt. eigenvalues -- 0.68770 0.69560 0.70260 0.71173 0.71432 Alpha virt. eigenvalues -- 0.72053 0.72910 0.74031 0.74204 0.74797 Alpha virt. eigenvalues -- 0.75277 0.76069 0.76175 0.76905 0.77621 Alpha virt. eigenvalues -- 0.78970 0.79332 0.79722 0.79831 0.80261 Alpha virt. eigenvalues -- 0.81410 0.81693 0.82326 0.82717 0.83063 Alpha virt. eigenvalues -- 0.83261 0.83698 0.84220 0.84922 0.85599 Alpha virt. eigenvalues -- 0.86236 0.87105 0.88007 0.88381 0.88489 Alpha virt. eigenvalues -- 0.89303 0.89890 0.90297 0.91033 0.91481 Alpha virt. eigenvalues -- 0.91883 0.92867 0.93497 0.93734 0.94455 Alpha virt. eigenvalues -- 0.94672 0.95835 0.96240 0.96883 0.97705 Alpha virt. eigenvalues -- 0.98316 0.98960 0.99543 0.99967 1.00564 Alpha virt. eigenvalues -- 1.02094 1.02435 1.03507 1.03782 1.03989 Alpha virt. eigenvalues -- 1.04396 1.05513 1.05605 1.05977 1.07147 Alpha virt. eigenvalues -- 1.07429 1.07848 1.08557 1.09479 1.09823 Alpha virt. eigenvalues -- 1.10364 1.11074 1.12246 1.13086 1.13649 Alpha virt. eigenvalues -- 1.14310 1.14425 1.14887 1.16011 1.16748 Alpha virt. eigenvalues -- 1.17249 1.17868 1.17887 1.18727 1.19687 Alpha virt. eigenvalues -- 1.20397 1.21469 1.22072 1.22522 1.24248 Alpha virt. eigenvalues -- 1.24650 1.24990 1.25697 1.26611 1.26983 Alpha virt. eigenvalues -- 1.27410 1.28397 1.29429 1.29938 1.30512 Alpha virt. eigenvalues -- 1.30783 1.32323 1.33157 1.34067 1.34829 Alpha virt. eigenvalues -- 1.36080 1.36231 1.37511 1.38208 1.38830 Alpha virt. eigenvalues -- 1.39144 1.40031 1.40386 1.40564 1.42059 Alpha virt. eigenvalues -- 1.42211 1.42654 1.43961 1.44565 1.45801 Alpha virt. eigenvalues -- 1.46264 1.46735 1.47136 1.48082 1.49521 Alpha virt. eigenvalues -- 1.49643 1.50682 1.50832 1.52299 1.53047 Alpha virt. eigenvalues -- 1.53802 1.54456 1.55012 1.55706 1.56510 Alpha virt. eigenvalues -- 1.57443 1.57823 1.58593 1.59118 1.59580 Alpha virt. eigenvalues -- 1.60555 1.60926 1.61255 1.61715 1.62554 Alpha virt. eigenvalues -- 1.63288 1.63712 1.64408 1.65761 1.66065 Alpha virt. eigenvalues -- 1.66825 1.67455 1.68337 1.68654 1.69273 Alpha virt. eigenvalues -- 1.69814 1.70214 1.70956 1.71243 1.72452 Alpha virt. eigenvalues -- 1.73136 1.74416 1.75141 1.75666 1.76534 Alpha virt. eigenvalues -- 1.77090 1.78222 1.78593 1.79288 1.79796 Alpha virt. eigenvalues -- 1.80997 1.81167 1.81803 1.82676 1.83812 Alpha virt. eigenvalues -- 1.85452 1.85553 1.86350 1.87595 1.88337 Alpha virt. eigenvalues -- 1.89567 1.89830 1.90446 1.92665 1.92979 Alpha virt. eigenvalues -- 1.93975 1.94981 1.95754 1.96550 1.97885 Alpha virt. eigenvalues -- 1.99016 1.99435 2.00687 2.01505 2.02120 Alpha virt. eigenvalues -- 2.02816 2.04002 2.04193 2.05091 2.06129 Alpha virt. eigenvalues -- 2.06779 2.07542 2.08030 2.08595 2.09431 Alpha virt. eigenvalues -- 2.10430 2.11047 2.11506 2.13121 2.13556 Alpha virt. eigenvalues -- 2.14707 2.15373 2.16587 2.16922 2.18124 Alpha virt. eigenvalues -- 2.19152 2.19228 2.21115 2.21583 2.22134 Alpha virt. eigenvalues -- 2.23395 2.24861 2.25412 2.26258 2.26795 Alpha virt. eigenvalues -- 2.27695 2.29376 2.31387 2.31981 2.32835 Alpha virt. eigenvalues -- 2.33255 2.35022 2.35826 2.36859 2.38177 Alpha virt. eigenvalues -- 2.38731 2.39541 2.40794 2.42999 2.44371 Alpha virt. eigenvalues -- 2.45837 2.47071 2.47687 2.48799 2.53118 Alpha virt. eigenvalues -- 2.54252 2.55242 2.55673 2.55947 2.59597 Alpha virt. eigenvalues -- 2.60144 2.61868 2.64062 2.64657 2.67601 Alpha virt. eigenvalues -- 2.70625 2.71755 2.73048 2.76143 2.77745 Alpha virt. eigenvalues -- 2.79607 2.80854 2.82682 2.84411 2.85234 Alpha virt. eigenvalues -- 2.87313 2.92247 2.93156 2.94857 2.96857 Alpha virt. eigenvalues -- 2.98650 3.01790 3.02276 3.03741 3.06116 Alpha virt. eigenvalues -- 3.08059 3.08240 3.13032 3.15776 3.17847 Alpha virt. eigenvalues -- 3.18580 3.21459 3.25195 3.28203 3.29289 Alpha virt. eigenvalues -- 3.30220 3.31847 3.32488 3.33683 3.34647 Alpha virt. eigenvalues -- 3.35144 3.36625 3.37503 3.39048 3.41539 Alpha virt. eigenvalues -- 3.43096 3.44380 3.45727 3.47602 3.47635 Alpha virt. eigenvalues -- 3.48592 3.50096 3.51071 3.52150 3.53551 Alpha virt. eigenvalues -- 3.54124 3.54649 3.55494 3.56466 3.57182 Alpha virt. eigenvalues -- 3.59072 3.60701 3.61197 3.63136 3.63676 Alpha virt. eigenvalues -- 3.64557 3.65560 3.67427 3.67714 3.67941 Alpha virt. eigenvalues -- 3.68606 3.69642 3.71139 3.72948 3.74036 Alpha virt. eigenvalues -- 3.74205 3.76112 3.77062 3.77577 3.79039 Alpha virt. eigenvalues -- 3.80284 3.81835 3.82259 3.82708 3.84412 Alpha virt. eigenvalues -- 3.85075 3.85779 3.87183 3.88148 3.89859 Alpha virt. eigenvalues -- 3.90888 3.92344 3.93012 3.95345 3.96008 Alpha virt. eigenvalues -- 3.96822 3.98212 3.98766 4.00373 4.01207 Alpha virt. eigenvalues -- 4.02402 4.04450 4.05672 4.07141 4.07989 Alpha virt. eigenvalues -- 4.09636 4.10766 4.10872 4.12027 4.12187 Alpha virt. eigenvalues -- 4.12872 4.15100 4.15732 4.17287 4.18295 Alpha virt. eigenvalues -- 4.18909 4.20964 4.22026 4.23509 4.25419 Alpha virt. eigenvalues -- 4.27474 4.28333 4.29558 4.29758 4.31340 Alpha virt. eigenvalues -- 4.33180 4.35424 4.36496 4.39607 4.40239 Alpha virt. eigenvalues -- 4.40756 4.41563 4.43609 4.45163 4.45626 Alpha virt. eigenvalues -- 4.46468 4.48130 4.49760 4.50922 4.52300 Alpha virt. eigenvalues -- 4.54025 4.54751 4.56603 4.57736 4.58212 Alpha virt. eigenvalues -- 4.60369 4.61371 4.61526 4.63859 4.64316 Alpha virt. eigenvalues -- 4.65550 4.65854 4.67910 4.69183 4.71336 Alpha virt. eigenvalues -- 4.72724 4.74893 4.75843 4.76167 4.77232 Alpha virt. eigenvalues -- 4.79750 4.81730 4.82490 4.84397 4.84563 Alpha virt. eigenvalues -- 4.87465 4.88378 4.89887 4.91298 4.93427 Alpha virt. eigenvalues -- 4.94394 4.96005 4.96670 4.99958 5.01960 Alpha virt. eigenvalues -- 5.02278 5.03389 5.04497 5.06033 5.07312 Alpha virt. eigenvalues -- 5.09538 5.12180 5.12468 5.13349 5.14577 Alpha virt. eigenvalues -- 5.17310 5.18990 5.19483 5.20527 5.21511 Alpha virt. eigenvalues -- 5.22840 5.24634 5.24997 5.25871 5.27934 Alpha virt. eigenvalues -- 5.29545 5.29899 5.31628 5.33464 5.34691 Alpha virt. eigenvalues -- 5.36892 5.37948 5.40062 5.41143 5.42589 Alpha virt. eigenvalues -- 5.45509 5.45983 5.47207 5.50037 5.50484 Alpha virt. eigenvalues -- 5.54210 5.57015 5.58646 5.59825 5.63867 Alpha virt. eigenvalues -- 5.64586 5.67134 5.70485 5.72778 5.76873 Alpha virt. eigenvalues -- 5.78700 5.79613 5.83499 5.86629 5.86982 Alpha virt. eigenvalues -- 5.90628 5.92894 5.94129 5.95863 5.98952 Alpha virt. eigenvalues -- 5.99396 6.01938 6.03400 6.05007 6.06080 Alpha virt. eigenvalues -- 6.09174 6.16597 6.19311 6.20745 6.21887 Alpha virt. eigenvalues -- 6.24540 6.32546 6.39206 6.40921 6.44822 Alpha virt. eigenvalues -- 6.50441 6.54841 6.57215 6.58348 6.58652 Alpha virt. eigenvalues -- 6.63223 6.63682 6.65412 6.66919 6.68665 Alpha virt. eigenvalues -- 6.72033 6.73431 6.75123 6.76271 6.77476 Alpha virt. eigenvalues -- 6.79752 6.86896 6.92968 6.94464 7.03109 Alpha virt. eigenvalues -- 7.06603 7.12850 7.14476 7.18894 7.21192 Alpha virt. eigenvalues -- 7.24873 7.26679 7.32502 7.41574 7.42775 Alpha virt. eigenvalues -- 7.52269 7.64115 7.75077 7.91673 7.94558 Alpha virt. eigenvalues -- 8.25826 8.30774 12.97784 14.36638 16.33563 Alpha virt. eigenvalues -- 17.22941 17.37894 17.59146 18.07436 18.14332 Alpha virt. eigenvalues -- 19.16736 Beta occ. eigenvalues -- -19.35306 -19.29645 -19.25974 -10.35874 -10.34030 Beta occ. eigenvalues -- -10.29954 -10.29249 -10.28643 -10.28467 -1.25253 Beta occ. eigenvalues -- -1.13032 -0.95034 -0.90450 -0.84942 -0.79954 Beta occ. eigenvalues -- -0.77506 -0.70972 -0.66470 -0.59762 -0.59131 Beta occ. eigenvalues -- -0.56391 -0.55828 -0.55092 -0.52747 -0.51452 Beta occ. eigenvalues -- -0.49259 -0.49123 -0.47736 -0.45873 -0.44537 Beta occ. eigenvalues -- -0.44370 -0.43175 -0.42355 -0.39804 -0.36861 Beta occ. eigenvalues -- -0.34048 Beta virt. eigenvalues -- -0.02469 0.02451 0.03364 0.03521 0.04176 Beta virt. eigenvalues -- 0.05086 0.05378 0.05698 0.05858 0.06305 Beta virt. eigenvalues -- 0.07723 0.07879 0.08180 0.08452 0.10044 Beta virt. eigenvalues -- 0.10854 0.10930 0.11307 0.11381 0.12439 Beta virt. eigenvalues -- 0.12577 0.13284 0.13390 0.13790 0.13996 Beta virt. eigenvalues -- 0.14466 0.14723 0.14814 0.15134 0.15736 Beta virt. eigenvalues -- 0.16114 0.16657 0.17496 0.17879 0.18737 Beta virt. eigenvalues -- 0.19095 0.19314 0.20290 0.20822 0.21783 Beta virt. eigenvalues -- 0.22061 0.22172 0.22811 0.23077 0.23212 Beta virt. eigenvalues -- 0.23627 0.24418 0.24754 0.25006 0.25594 Beta virt. eigenvalues -- 0.25756 0.26574 0.27071 0.27310 0.28057 Beta virt. eigenvalues -- 0.28458 0.29014 0.29661 0.29937 0.30573 Beta virt. eigenvalues -- 0.31328 0.31566 0.31985 0.32576 0.32932 Beta virt. eigenvalues -- 0.33762 0.33993 0.34186 0.34791 0.35504 Beta virt. eigenvalues -- 0.35903 0.36589 0.37037 0.37161 0.37392 Beta virt. eigenvalues -- 0.37972 0.38615 0.38787 0.39056 0.39132 Beta virt. eigenvalues -- 0.40088 0.40304 0.40707 0.40871 0.41003 Beta virt. eigenvalues -- 0.41490 0.41829 0.42341 0.42484 0.43517 Beta virt. eigenvalues -- 0.44183 0.44313 0.44910 0.45824 0.46076 Beta virt. eigenvalues -- 0.46375 0.46762 0.47063 0.47631 0.47908 Beta virt. eigenvalues -- 0.48118 0.49242 0.49589 0.50097 0.50257 Beta virt. eigenvalues -- 0.51267 0.51950 0.52541 0.52945 0.53023 Beta virt. eigenvalues -- 0.53470 0.54070 0.54522 0.55406 0.56136 Beta virt. eigenvalues -- 0.56415 0.57120 0.57498 0.58116 0.58481 Beta virt. eigenvalues -- 0.59105 0.59797 0.60207 0.60476 0.61130 Beta virt. eigenvalues -- 0.61681 0.62317 0.62777 0.63527 0.64242 Beta virt. eigenvalues -- 0.64900 0.65355 0.65804 0.66729 0.66921 Beta virt. eigenvalues -- 0.68075 0.68785 0.69593 0.70385 0.71197 Beta virt. eigenvalues -- 0.71469 0.72121 0.73004 0.74051 0.74344 Beta virt. eigenvalues -- 0.74820 0.75302 0.76103 0.76570 0.77139 Beta virt. eigenvalues -- 0.77671 0.79028 0.79392 0.79825 0.80010 Beta virt. eigenvalues -- 0.80307 0.81442 0.81802 0.82507 0.82837 Beta virt. eigenvalues -- 0.83126 0.83472 0.83730 0.84385 0.85037 Beta virt. eigenvalues -- 0.85635 0.86306 0.87148 0.88036 0.88446 Beta virt. eigenvalues -- 0.88565 0.89355 0.90008 0.90367 0.91077 Beta virt. eigenvalues -- 0.91530 0.91937 0.92897 0.93517 0.93783 Beta virt. eigenvalues -- 0.94513 0.94727 0.95892 0.96292 0.96920 Beta virt. eigenvalues -- 0.97718 0.98384 0.98983 0.99692 1.00020 Beta virt. eigenvalues -- 1.00667 1.02176 1.02734 1.03608 1.03891 Beta virt. eigenvalues -- 1.04106 1.04452 1.05547 1.05745 1.06087 Beta virt. eigenvalues -- 1.07169 1.07536 1.07873 1.08676 1.09605 Beta virt. eigenvalues -- 1.09872 1.10404 1.11096 1.12252 1.13134 Beta virt. eigenvalues -- 1.13652 1.14445 1.14575 1.14946 1.16100 Beta virt. eigenvalues -- 1.16763 1.17326 1.17886 1.17941 1.18785 Beta virt. eigenvalues -- 1.19706 1.20424 1.21495 1.22151 1.22535 Beta virt. eigenvalues -- 1.24287 1.24801 1.25007 1.25777 1.26624 Beta virt. eigenvalues -- 1.27024 1.27490 1.28428 1.29510 1.29958 Beta virt. eigenvalues -- 1.30552 1.30876 1.32359 1.33196 1.34120 Beta virt. eigenvalues -- 1.34966 1.36098 1.36323 1.37551 1.38376 Beta virt. eigenvalues -- 1.38875 1.39185 1.40302 1.40523 1.40645 Beta virt. eigenvalues -- 1.42080 1.42266 1.42706 1.44096 1.44639 Beta virt. eigenvalues -- 1.45900 1.46372 1.46761 1.47194 1.48255 Beta virt. eigenvalues -- 1.49528 1.49754 1.50722 1.50872 1.52317 Beta virt. eigenvalues -- 1.53125 1.53829 1.54474 1.55058 1.55724 Beta virt. eigenvalues -- 1.56530 1.57553 1.57872 1.58616 1.59151 Beta virt. eigenvalues -- 1.59633 1.60583 1.60968 1.61292 1.61766 Beta virt. eigenvalues -- 1.62675 1.63329 1.63766 1.64477 1.65811 Beta virt. eigenvalues -- 1.66126 1.66853 1.67499 1.68386 1.68698 Beta virt. eigenvalues -- 1.69369 1.69935 1.70252 1.71029 1.71277 Beta virt. eigenvalues -- 1.72541 1.73197 1.74459 1.75175 1.75718 Beta virt. eigenvalues -- 1.76568 1.77117 1.78282 1.78686 1.79340 Beta virt. eigenvalues -- 1.79830 1.81047 1.81225 1.81842 1.82758 Beta virt. eigenvalues -- 1.83871 1.85484 1.85648 1.86449 1.87705 Beta virt. eigenvalues -- 1.88403 1.89603 1.89894 1.90539 1.92743 Beta virt. eigenvalues -- 1.93029 1.94075 1.95059 1.95798 1.96595 Beta virt. eigenvalues -- 1.98250 1.99315 1.99637 2.00882 2.01602 Beta virt. eigenvalues -- 2.02221 2.03079 2.04091 2.04313 2.05251 Beta virt. eigenvalues -- 2.06175 2.07251 2.07671 2.08151 2.08772 Beta virt. eigenvalues -- 2.09787 2.10991 2.11326 2.11877 2.13367 Beta virt. eigenvalues -- 2.13794 2.15409 2.15727 2.16905 2.17395 Beta virt. eigenvalues -- 2.18401 2.19370 2.20018 2.21343 2.21909 Beta virt. eigenvalues -- 2.22680 2.23646 2.25094 2.25612 2.26565 Beta virt. eigenvalues -- 2.27076 2.27951 2.29480 2.31583 2.32149 Beta virt. eigenvalues -- 2.32959 2.33481 2.35206 2.36135 2.37449 Beta virt. eigenvalues -- 2.38288 2.39061 2.39783 2.40986 2.43136 Beta virt. eigenvalues -- 2.44482 2.46044 2.47356 2.47801 2.48833 Beta virt. eigenvalues -- 2.53242 2.54408 2.55376 2.55940 2.56158 Beta virt. eigenvalues -- 2.59732 2.60465 2.62114 2.64210 2.64810 Beta virt. eigenvalues -- 2.68118 2.70961 2.72011 2.73212 2.76303 Beta virt. eigenvalues -- 2.77843 2.79730 2.81035 2.83203 2.84630 Beta virt. eigenvalues -- 2.85704 2.87406 2.92360 2.93310 2.95104 Beta virt. eigenvalues -- 2.96932 2.98901 3.01824 3.03032 3.03916 Beta virt. eigenvalues -- 3.06163 3.08134 3.08308 3.13189 3.15971 Beta virt. eigenvalues -- 3.18055 3.19099 3.22700 3.25293 3.28308 Beta virt. eigenvalues -- 3.29419 3.30334 3.31966 3.32628 3.33816 Beta virt. eigenvalues -- 3.34756 3.35236 3.36924 3.37554 3.39099 Beta virt. eigenvalues -- 3.41831 3.43141 3.44429 3.45756 3.47701 Beta virt. eigenvalues -- 3.47758 3.48722 3.50166 3.51092 3.52162 Beta virt. eigenvalues -- 3.53595 3.54210 3.54694 3.55532 3.56498 Beta virt. eigenvalues -- 3.57197 3.59111 3.60758 3.61290 3.63146 Beta virt. eigenvalues -- 3.63711 3.64586 3.65579 3.67464 3.67738 Beta virt. eigenvalues -- 3.67970 3.68644 3.69670 3.71169 3.72973 Beta virt. eigenvalues -- 3.74058 3.74251 3.76164 3.77080 3.77613 Beta virt. eigenvalues -- 3.79077 3.80318 3.81907 3.82287 3.82732 Beta virt. eigenvalues -- 3.84466 3.85124 3.85798 3.87252 3.88201 Beta virt. eigenvalues -- 3.89906 3.90964 3.92368 3.93139 3.95392 Beta virt. eigenvalues -- 3.96103 3.96864 3.98284 3.98833 4.00512 Beta virt. eigenvalues -- 4.01336 4.02450 4.04480 4.05799 4.07207 Beta virt. eigenvalues -- 4.08330 4.09678 4.10839 4.11044 4.12047 Beta virt. eigenvalues -- 4.12398 4.12914 4.15239 4.15782 4.17462 Beta virt. eigenvalues -- 4.18414 4.19245 4.21132 4.22355 4.23580 Beta virt. eigenvalues -- 4.25603 4.27584 4.28418 4.29849 4.30432 Beta virt. eigenvalues -- 4.31517 4.33385 4.35707 4.36645 4.39985 Beta virt. eigenvalues -- 4.40783 4.41006 4.42001 4.43721 4.45291 Beta virt. eigenvalues -- 4.45746 4.47660 4.48294 4.50021 4.51070 Beta virt. eigenvalues -- 4.52626 4.54321 4.55166 4.56817 4.58204 Beta virt. eigenvalues -- 4.58667 4.60595 4.61559 4.61911 4.64060 Beta virt. eigenvalues -- 4.64327 4.65633 4.66008 4.67943 4.69209 Beta virt. eigenvalues -- 4.71456 4.72830 4.75050 4.75883 4.76268 Beta virt. eigenvalues -- 4.77305 4.79790 4.81831 4.82525 4.84421 Beta virt. eigenvalues -- 4.84644 4.87511 4.88464 4.89983 4.91434 Beta virt. eigenvalues -- 4.93499 4.94440 4.96105 4.96770 5.00004 Beta virt. eigenvalues -- 5.02088 5.02376 5.03402 5.04514 5.06092 Beta virt. eigenvalues -- 5.07338 5.09557 5.12211 5.12498 5.13391 Beta virt. eigenvalues -- 5.14637 5.17334 5.19020 5.19525 5.20572 Beta virt. eigenvalues -- 5.21592 5.22883 5.24667 5.25028 5.25939 Beta virt. eigenvalues -- 5.27959 5.29583 5.30016 5.31687 5.33504 Beta virt. eigenvalues -- 5.34726 5.36908 5.38008 5.40090 5.41162 Beta virt. eigenvalues -- 5.42594 5.45531 5.46000 5.47278 5.50069 Beta virt. eigenvalues -- 5.50517 5.54232 5.57041 5.58667 5.59981 Beta virt. eigenvalues -- 5.63901 5.64827 5.67367 5.70569 5.73533 Beta virt. eigenvalues -- 5.76928 5.78871 5.79655 5.83703 5.86893 Beta virt. eigenvalues -- 5.87071 5.91262 5.92995 5.94211 5.96833 Beta virt. eigenvalues -- 5.99524 5.99794 6.02231 6.03463 6.05778 Beta virt. eigenvalues -- 6.06113 6.09480 6.18021 6.22738 6.23504 Beta virt. eigenvalues -- 6.24896 6.25267 6.33436 6.39415 6.43762 Beta virt. eigenvalues -- 6.46432 6.51007 6.55840 6.57529 6.58684 Beta virt. eigenvalues -- 6.60366 6.63785 6.64606 6.65918 6.68093 Beta virt. eigenvalues -- 6.69136 6.72645 6.73772 6.77118 6.79713 Beta virt. eigenvalues -- 6.79898 6.81968 6.88715 6.96313 6.98041 Beta virt. eigenvalues -- 7.03235 7.06705 7.15824 7.17014 7.19108 Beta virt. eigenvalues -- 7.22125 7.26716 7.27709 7.33956 7.42278 Beta virt. eigenvalues -- 7.45286 7.52277 7.64131 7.76150 7.92800 Beta virt. eigenvalues -- 7.94633 8.26643 8.30958 13.00775 14.38039 Beta virt. eigenvalues -- 16.33574 17.22935 17.37895 17.59145 18.07438 Beta virt. eigenvalues -- 18.14318 19.16737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396698 0.453089 0.003931 -0.013516 -0.027168 -0.031511 2 C 0.453089 6.658261 0.433663 0.405585 -0.246926 0.013224 3 H 0.003931 0.433663 0.342695 0.008427 -0.014787 -0.010749 4 H -0.013516 0.405585 0.008427 0.363037 -0.035609 0.013308 5 C -0.027168 -0.246926 -0.014787 -0.035609 5.467121 -0.373208 6 C -0.031511 0.013224 -0.010749 0.013308 -0.373208 6.451249 7 H -0.009896 0.006202 -0.005428 0.007640 -0.142846 0.508374 8 H -0.025179 -0.104342 -0.007934 -0.001874 -0.058979 0.360406 9 C 0.003026 -0.009213 0.006192 -0.001284 0.127908 -0.146221 10 H -0.001288 -0.003057 0.000913 -0.000289 -0.022518 0.032429 11 H 0.001210 0.006508 0.001088 0.000084 -0.000440 -0.191021 12 C 0.004107 0.002420 0.000352 -0.000577 -0.007629 0.100736 13 H -0.000126 -0.001756 -0.000221 -0.000100 -0.000235 0.065608 14 H 0.000717 0.006018 0.000821 0.000006 -0.007698 -0.051463 15 C -0.004379 -0.100286 -0.019854 -0.023552 -0.203382 -0.058493 16 H -0.000342 -0.034151 -0.006783 -0.002947 -0.004118 -0.000042 17 H 0.000902 0.009296 0.000936 -0.001255 -0.073504 -0.052664 18 H -0.000906 -0.024361 -0.001767 -0.007703 -0.044474 -0.002546 19 O 0.007059 0.027526 -0.001822 -0.001690 -0.432190 0.047814 20 H 0.004409 -0.001736 -0.000549 0.000189 0.023333 -0.017004 21 O 0.000502 0.006273 0.000403 0.000198 0.004985 -0.003084 22 O 0.000160 -0.001184 0.000004 -0.000058 -0.000295 -0.011909 7 8 9 10 11 12 1 H -0.009896 -0.025179 0.003026 -0.001288 0.001210 0.004107 2 C 0.006202 -0.104342 -0.009213 -0.003057 0.006508 0.002420 3 H -0.005428 -0.007934 0.006192 0.000913 0.001088 0.000352 4 H 0.007640 -0.001874 -0.001284 -0.000289 0.000084 -0.000577 5 C -0.142846 -0.058979 0.127908 -0.022518 -0.000440 -0.007629 6 C 0.508374 0.360406 -0.146221 0.032429 -0.191021 0.100736 7 H 0.817364 -0.105933 -0.220075 0.007444 -0.113861 0.014699 8 H -0.105933 0.601286 -0.041318 -0.016017 0.002162 -0.025680 9 C -0.220075 -0.041318 6.059403 0.387168 0.533349 -0.085895 10 H 0.007444 -0.016017 0.387168 0.418720 -0.056441 -0.071311 11 H -0.113861 0.002162 0.533349 -0.056441 0.728772 -0.081309 12 C 0.014699 -0.025680 -0.085895 -0.071311 -0.081309 5.997736 13 H 0.011277 0.009308 -0.134687 0.008199 -0.116018 0.433131 14 H -0.028097 0.004968 0.090804 -0.024959 0.085284 0.155572 15 C -0.003263 0.038164 -0.040445 0.004162 -0.004705 -0.005690 16 H -0.018110 0.008835 0.007212 -0.000936 0.000949 0.000848 17 H 0.008787 -0.001791 -0.011499 -0.005576 -0.005947 0.000159 18 H -0.004709 0.001930 0.002320 -0.000267 0.001273 0.001261 19 O 0.025214 0.008455 0.013180 0.015541 -0.008703 -0.032537 20 H -0.000344 -0.002111 0.004077 0.002169 -0.000234 -0.003390 21 O -0.000540 -0.060786 0.047179 0.018071 -0.024091 -0.008255 22 O -0.002027 0.007786 0.010122 0.001438 -0.000901 -0.144289 13 14 15 16 17 18 1 H -0.000126 0.000717 -0.004379 -0.000342 0.000902 -0.000906 2 C -0.001756 0.006018 -0.100286 -0.034151 0.009296 -0.024361 3 H -0.000221 0.000821 -0.019854 -0.006783 0.000936 -0.001767 4 H -0.000100 0.000006 -0.023552 -0.002947 -0.001255 -0.007703 5 C -0.000235 -0.007698 -0.203382 -0.004118 -0.073504 -0.044474 6 C 0.065608 -0.051463 -0.058493 -0.000042 -0.052664 -0.002546 7 H 0.011277 -0.028097 -0.003263 -0.018110 0.008787 -0.004709 8 H 0.009308 0.004968 0.038164 0.008835 -0.001791 0.001930 9 C -0.134687 0.090804 -0.040445 0.007212 -0.011499 0.002320 10 H 0.008199 -0.024959 0.004162 -0.000936 -0.005576 -0.000267 11 H -0.116018 0.085284 -0.004705 0.000949 -0.005947 0.001273 12 C 0.433131 0.155572 -0.005690 0.000848 0.000159 0.001261 13 H 0.651345 -0.207290 0.003280 0.000404 0.001592 -0.000362 14 H -0.207290 0.592720 -0.007833 -0.000531 -0.000697 0.000856 15 C 0.003280 -0.007833 6.432880 0.413954 0.427845 0.442792 16 H 0.000404 -0.000531 0.413954 0.358112 -0.021762 0.025412 17 H 0.001592 -0.000697 0.427845 -0.021762 0.418575 -0.004035 18 H -0.000362 0.000856 0.442792 0.025412 -0.004035 0.343055 19 O 0.004721 -0.030873 0.096975 -0.003257 0.032079 -0.002159 20 H -0.000827 -0.000988 -0.001278 -0.002093 0.004825 -0.001328 21 O 0.006500 0.006574 -0.001679 -0.000073 -0.000119 -0.000034 22 O 0.009533 0.061672 -0.000280 0.000053 -0.000197 -0.000050 19 20 21 22 1 H 0.007059 0.004409 0.000502 0.000160 2 C 0.027526 -0.001736 0.006273 -0.001184 3 H -0.001822 -0.000549 0.000403 0.000004 4 H -0.001690 0.000189 0.000198 -0.000058 5 C -0.432190 0.023333 0.004985 -0.000295 6 C 0.047814 -0.017004 -0.003084 -0.011909 7 H 0.025214 -0.000344 -0.000540 -0.002027 8 H 0.008455 -0.002111 -0.060786 0.007786 9 C 0.013180 0.004077 0.047179 0.010122 10 H 0.015541 0.002169 0.018071 0.001438 11 H -0.008703 -0.000234 -0.024091 -0.000901 12 C -0.032537 -0.003390 -0.008255 -0.144289 13 H 0.004721 -0.000827 0.006500 0.009533 14 H -0.030873 -0.000988 0.006574 0.061672 15 C 0.096975 -0.001278 -0.001679 -0.000280 16 H -0.003257 -0.002093 -0.000073 0.000053 17 H 0.032079 0.004825 -0.000119 -0.000197 18 H -0.002159 -0.001328 -0.000034 -0.000050 19 O 8.738294 0.202842 -0.006088 -0.000886 20 H 0.202842 0.694207 0.000687 0.000246 21 O -0.006088 0.000687 8.409042 -0.238857 22 O -0.000886 0.000246 -0.238857 8.693676 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000709 -0.002078 -0.000824 0.000275 0.000288 0.000387 2 C -0.002078 0.006523 0.001782 -0.000264 -0.001043 0.006271 3 H -0.000824 0.001782 0.000460 0.000129 -0.000667 0.001557 4 H 0.000275 -0.000264 0.000129 -0.000088 0.000290 -0.000510 5 C 0.000288 -0.001043 -0.000667 0.000290 0.007310 0.000407 6 C 0.000387 0.006271 0.001557 -0.000510 0.000407 -0.002420 7 H -0.000070 0.003759 0.001908 -0.000021 0.005045 -0.023616 8 H 0.000919 -0.007565 -0.001344 -0.000244 -0.001446 -0.005502 9 C -0.000588 -0.003175 -0.001592 0.000492 -0.001162 0.008749 10 H 0.000016 -0.000499 -0.000094 0.000011 -0.001027 -0.001472 11 H -0.000133 -0.000905 -0.000171 -0.000009 -0.003937 0.024493 12 C 0.000524 -0.001297 -0.000079 -0.000081 -0.000904 -0.006086 13 H 0.000067 0.000633 0.000026 0.000057 0.003037 -0.009953 14 H -0.000296 -0.000577 -0.000016 -0.000084 -0.004744 0.013125 15 C 0.000720 -0.001500 -0.000620 0.000072 -0.000682 -0.004861 16 H 0.000299 -0.001047 -0.000853 -0.000084 -0.004549 -0.003144 17 H -0.000116 0.000562 0.000198 0.000111 0.002460 0.000893 18 H -0.000005 -0.000405 -0.000078 -0.000002 -0.000153 0.000481 19 O 0.000422 0.000164 0.000363 -0.000381 0.000072 -0.004439 20 H -0.000114 -0.000535 -0.000138 0.000225 -0.000039 0.000031 21 O -0.000440 0.001438 0.000037 0.000147 0.001031 0.008308 22 O 0.000071 -0.000730 -0.000036 -0.000082 0.000069 -0.002597 7 8 9 10 11 12 1 H -0.000070 0.000919 -0.000588 0.000016 -0.000133 0.000524 2 C 0.003759 -0.007565 -0.003175 -0.000499 -0.000905 -0.001297 3 H 0.001908 -0.001344 -0.001592 -0.000094 -0.000171 -0.000079 4 H -0.000021 -0.000244 0.000492 0.000011 -0.000009 -0.000081 5 C 0.005045 -0.001446 -0.001162 -0.001027 -0.003937 -0.000904 6 C -0.023616 -0.005502 0.008749 -0.001472 0.024493 -0.006086 7 H 0.008109 -0.011341 0.025612 -0.000824 -0.002680 -0.001340 8 H -0.011341 0.033419 -0.015387 0.002981 0.003786 0.002375 9 C 0.025612 -0.015387 0.027592 0.004775 -0.023418 -0.017199 10 H -0.000824 0.002981 0.004775 0.004276 0.003009 -0.010070 11 H -0.002680 0.003786 -0.023418 0.003009 0.001280 -0.006302 12 C -0.001340 0.002375 -0.017199 -0.010070 -0.006302 -0.011331 13 H -0.000579 -0.003685 -0.008390 -0.007942 0.005356 0.024949 14 H 0.001512 0.004796 -0.010563 0.002722 -0.002696 0.003642 15 C -0.004465 0.002412 0.005846 0.000991 0.001762 -0.000511 16 H -0.001869 0.001306 0.002969 -0.000084 0.000435 0.000330 17 H 0.001026 -0.000488 -0.000781 0.000652 -0.000133 -0.000830 18 H -0.000109 0.000111 -0.000393 -0.000208 0.000006 0.000231 19 O -0.002500 0.001695 0.003652 0.000753 0.001202 -0.001953 20 H 0.000354 0.000153 -0.000108 -0.000035 -0.000130 0.000567 21 O 0.001759 -0.011877 0.017880 0.000817 -0.000544 0.001936 22 O 0.000125 0.003610 -0.005679 -0.000551 0.000185 0.000059 13 14 15 16 17 18 1 H 0.000067 -0.000296 0.000720 0.000299 -0.000116 -0.000005 2 C 0.000633 -0.000577 -0.001500 -0.001047 0.000562 -0.000405 3 H 0.000026 -0.000016 -0.000620 -0.000853 0.000198 -0.000078 4 H 0.000057 -0.000084 0.000072 -0.000084 0.000111 -0.000002 5 C 0.003037 -0.004744 -0.000682 -0.004549 0.002460 -0.000153 6 C -0.009953 0.013125 -0.004861 -0.003144 0.000893 0.000481 7 H -0.000579 0.001512 -0.004465 -0.001869 0.001026 -0.000109 8 H -0.003685 0.004796 0.002412 0.001306 -0.000488 0.000111 9 C -0.008390 -0.010563 0.005846 0.002969 -0.000781 -0.000393 10 H -0.007942 0.002722 0.000991 -0.000084 0.000652 -0.000208 11 H 0.005356 -0.002696 0.001762 0.000435 -0.000133 0.000006 12 C 0.024949 0.003642 -0.000511 0.000330 -0.000830 0.000231 13 H 0.019852 -0.002084 -0.001098 -0.000013 -0.000350 0.000029 14 H -0.002084 0.010859 0.001219 -0.000293 0.000499 -0.000006 15 C -0.001098 0.001219 0.000004 0.003167 -0.002787 0.000617 16 H -0.000013 -0.000293 0.003167 0.006446 -0.003518 0.000317 17 H -0.000350 0.000499 -0.002787 -0.003518 0.003317 -0.000564 18 H 0.000029 -0.000006 0.000617 0.000317 -0.000564 0.000158 19 O -0.001952 0.003457 -0.000848 0.000299 -0.000233 0.000240 20 H 0.000075 -0.000764 0.000465 -0.000008 0.000076 -0.000234 21 O -0.018164 -0.013719 -0.000086 -0.000121 0.000078 -0.000014 22 O 0.008564 0.006145 0.000253 0.000019 0.000030 0.000004 19 20 21 22 1 H 0.000422 -0.000114 -0.000440 0.000071 2 C 0.000164 -0.000535 0.001438 -0.000730 3 H 0.000363 -0.000138 0.000037 -0.000036 4 H -0.000381 0.000225 0.000147 -0.000082 5 C 0.000072 -0.000039 0.001031 0.000069 6 C -0.004439 0.000031 0.008308 -0.002597 7 H -0.002500 0.000354 0.001759 0.000125 8 H 0.001695 0.000153 -0.011877 0.003610 9 C 0.003652 -0.000108 0.017880 -0.005679 10 H 0.000753 -0.000035 0.000817 -0.000551 11 H 0.001202 -0.000130 -0.000544 0.000185 12 C -0.001953 0.000567 0.001936 0.000059 13 H -0.001952 0.000075 -0.018164 0.008564 14 H 0.003457 -0.000764 -0.013719 0.006145 15 C -0.000848 0.000465 -0.000086 0.000253 16 H 0.000299 -0.000008 -0.000121 0.000019 17 H -0.000233 0.000076 0.000078 0.000030 18 H 0.000240 -0.000234 -0.000014 0.000004 19 O -0.000724 0.000413 0.000057 0.000612 20 H 0.000413 0.000144 -0.000245 0.000081 21 O 0.000057 -0.000245 0.446562 -0.151003 22 O 0.000612 0.000081 -0.151003 0.853549 Mulliken charges and spin densities: 1 2 1 H 0.238500 0.000033 2 C -1.501054 -0.000486 3 H 0.270469 -0.000052 4 H 0.291982 -0.000040 5 C 2.072659 -0.000345 6 C -0.643230 0.000101 7 H 0.248128 -0.000207 8 H 0.408645 -0.001317 9 C -0.601303 0.009131 10 H 0.306406 -0.001805 11 H 0.242992 0.000456 12 C -0.244458 -0.023370 13 H 0.256723 0.008434 14 H 0.354417 0.012134 15 C -1.384932 0.000071 16 H 0.279366 0.000004 17 H 0.274051 0.000101 18 H 0.275802 0.000021 19 O -0.699497 0.000372 20 H 0.094899 0.000235 21 O -0.156809 0.283837 22 O -0.383757 0.712694 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.700102 -0.000545 5 C 2.072659 -0.000345 6 C 0.013543 -0.001422 9 C -0.051905 0.007781 12 C 0.366681 -0.002802 15 C -0.555713 0.000196 19 O -0.604598 0.000606 21 O -0.156809 0.283837 22 O -0.383757 0.712694 Electronic spatial extent (au): = 1657.1692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2462 Y= 1.7032 Z= 0.2204 Tot= 4.5803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9905 YY= -55.0779 ZZ= -54.5615 XY= 6.1600 XZ= -0.4768 YZ= -0.6697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4472 YY= 2.4654 ZZ= 2.9818 XY= 6.1600 XZ= -0.4768 YZ= -0.6697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.7364 YYY= -4.1474 ZZZ= 7.6662 XYY= 4.7831 XXY= 10.2606 XXZ= 9.3764 XZZ= -1.8150 YZZ= -3.3212 YYZ= 2.7620 XYZ= 4.4311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1652.8610 YYYY= -350.6313 ZZZZ= -229.3841 XXXY= 53.5605 XXXZ= -16.4473 YYYX= -2.5707 YYYZ= -2.7099 ZZZX= -17.2026 ZZZY= -15.2649 XXYY= -314.8569 XXZZ= -280.6252 YYZZ= -93.2288 XXYZ= -10.6848 YYXZ= -4.8812 ZZXY= 5.5442 N-N= 4.876464181820D+02 E-N=-2.055398068665D+03 KE= 4.590169862421D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00006 -0.00002 -0.00002 2 C(13) 0.00001 0.01294 0.00462 0.00432 3 H(1) 0.00000 0.01433 0.00511 0.00478 4 H(1) 0.00000 0.00305 0.00109 0.00102 5 C(13) 0.00004 0.04595 0.01640 0.01533 6 C(13) 0.00007 0.07860 0.02805 0.02622 7 H(1) 0.00000 -0.01172 -0.00418 -0.00391 8 H(1) 0.00010 0.43796 0.15627 0.14609 9 C(13) -0.00101 -1.13714 -0.40576 -0.37931 10 H(1) -0.00040 -1.79596 -0.64084 -0.59907 11 H(1) -0.00015 -0.65843 -0.23495 -0.21963 12 C(13) -0.01005 -11.29550 -4.03051 -3.76777 13 H(1) 0.00521 23.29312 8.31156 7.76975 14 H(1) 0.00449 20.08355 7.16631 6.69915 15 C(13) -0.00001 -0.01032 -0.00368 -0.00344 16 H(1) 0.00000 0.02089 0.00745 0.00697 17 H(1) 0.00000 -0.01343 -0.00479 -0.00448 18 H(1) 0.00001 0.03759 0.01341 0.01254 19 O(17) 0.00095 -0.57342 -0.20461 -0.19127 20 H(1) 0.00001 0.03728 0.01330 0.01244 21 O(17) 0.04009 -24.30533 -8.67275 -8.10739 22 O(17) 0.03867 -23.43915 -8.36367 -7.81846 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001703 -0.000717 -0.000987 2 Atom 0.001605 -0.000796 -0.000809 3 Atom 0.001133 -0.000617 -0.000516 4 Atom 0.001055 -0.000504 -0.000551 5 Atom 0.002685 -0.001521 -0.001165 6 Atom 0.005060 -0.002075 -0.002985 7 Atom 0.002128 -0.001242 -0.000886 8 Atom 0.007499 -0.004389 -0.003111 9 Atom 0.003794 0.000525 -0.004319 10 Atom 0.001699 0.000649 -0.002348 11 Atom 0.000920 0.002510 -0.003430 12 Atom 0.003468 -0.000672 -0.002796 13 Atom -0.005732 0.007827 -0.002095 14 Atom 0.006837 -0.008040 0.001203 15 Atom 0.001233 -0.000556 -0.000678 16 Atom 0.000923 -0.000382 -0.000541 17 Atom 0.001048 -0.000344 -0.000704 18 Atom 0.000889 -0.000433 -0.000456 19 Atom 0.003614 -0.002042 -0.001572 20 Atom 0.001659 -0.001054 -0.000605 21 Atom 0.085408 0.703095 -0.788503 22 Atom 0.144659 1.309954 -1.454613 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000921 0.000428 0.000126 2 Atom 0.000338 0.000251 0.000020 3 Atom 0.000133 0.000454 0.000030 4 Atom 0.000266 -0.000020 -0.000009 5 Atom -0.000300 -0.000319 -0.000090 6 Atom -0.002761 0.001384 -0.000203 7 Atom -0.001199 0.001644 -0.000564 8 Atom 0.000605 0.004568 0.000275 9 Atom -0.005933 -0.000459 -0.000209 10 Atom -0.003320 -0.000614 0.000425 11 Atom -0.005905 0.002634 -0.002870 12 Atom -0.012360 -0.006918 0.006428 13 Atom -0.008178 -0.003645 0.010020 14 Atom -0.005733 -0.011600 0.003564 15 Atom -0.000628 -0.000192 0.000064 16 Atom -0.000498 0.000115 -0.000046 17 Atom -0.000893 -0.000333 0.000162 18 Atom -0.000281 -0.000234 0.000043 19 Atom 0.000475 -0.001258 0.000104 20 Atom 0.000217 -0.001073 -0.000112 21 Atom 1.157302 -0.189060 -0.168521 22 Atom 2.177342 -0.287775 -0.352906 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.566 -0.202 -0.189 -0.2668 0.3907 0.8810 1 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 -0.2217 0.8648 -0.4506 Bcc 0.0021 1.109 0.396 0.370 0.9379 0.3155 0.1441 Baa -0.0009 -0.114 -0.041 -0.038 -0.1687 0.7795 0.6032 2 C(13) Bbb -0.0008 -0.111 -0.039 -0.037 0.0034 -0.6116 0.7912 Bcc 0.0017 0.225 0.080 0.075 0.9857 0.1355 0.1005 Baa -0.0006 -0.339 -0.121 -0.113 -0.2524 0.4765 0.8422 3 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 0.0572 0.8762 -0.4785 Bcc 0.0013 0.672 0.240 0.224 0.9659 0.0726 0.2484 Baa -0.0006 -0.296 -0.106 -0.099 -0.0922 0.6157 0.7826 4 H(1) Bbb -0.0005 -0.290 -0.104 -0.097 -0.1360 0.7708 -0.6225 Bcc 0.0011 0.587 0.209 0.196 0.9864 0.1638 -0.0127 Baa -0.0016 -0.211 -0.075 -0.070 0.0881 0.9564 0.2786 5 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.0573 -0.2841 0.9571 Bcc 0.0027 0.367 0.131 0.122 0.9945 -0.0684 -0.0798 Baa -0.0034 -0.452 -0.161 -0.151 -0.2999 -0.5127 0.8045 6 C(13) Bbb -0.0028 -0.381 -0.136 -0.127 0.1783 0.7983 0.5752 Bcc 0.0062 0.833 0.297 0.278 0.9372 -0.3160 0.1481 Baa -0.0017 -0.883 -0.315 -0.295 -0.0167 0.7891 0.6140 7 H(1) Bbb -0.0016 -0.847 -0.302 -0.282 -0.4801 -0.5450 0.6874 Bcc 0.0032 1.730 0.617 0.577 0.8771 -0.2833 0.3880 Baa -0.0048 -2.568 -0.916 -0.856 -0.3402 -0.1193 0.9327 8 H(1) Bbb -0.0044 -2.356 -0.841 -0.786 -0.0868 0.9917 0.0951 Bcc 0.0092 4.923 1.757 1.642 0.9363 0.0486 0.3478 Baa -0.0046 -0.622 -0.222 -0.207 0.3582 0.4453 0.8206 9 C(13) Bbb -0.0037 -0.495 -0.176 -0.165 0.4883 0.6598 -0.5712 Bcc 0.0083 1.116 0.398 0.372 0.7958 -0.6053 -0.0189 Baa -0.0024 -1.307 -0.466 -0.436 0.2569 0.1442 0.9556 10 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.6010 0.7505 -0.2748 Bcc 0.0046 2.462 0.879 0.821 0.7568 -0.6450 -0.1061 Baa -0.0047 -2.496 -0.891 -0.833 -0.3461 0.0886 0.9340 11 H(1) Bbb -0.0042 -2.254 -0.804 -0.752 0.6959 0.6920 0.1922 Bcc 0.0089 4.750 1.695 1.584 -0.6293 0.7165 -0.3011 Baa -0.0112 -1.499 -0.535 -0.500 0.6173 0.7816 -0.0899 12 C(13) Bbb -0.0070 -0.939 -0.335 -0.313 0.3741 -0.1911 0.9075 Bcc 0.0182 2.439 0.870 0.814 0.6921 -0.5938 -0.4103 Baa -0.0099 -5.298 -1.891 -1.767 0.7660 0.5451 -0.3407 13 H(1) Bbb -0.0075 -4.012 -1.432 -1.338 0.5338 -0.2441 0.8096 Bcc 0.0174 9.310 3.322 3.106 -0.3581 0.8021 0.4780 Baa -0.0100 -5.353 -1.910 -1.785 0.3847 0.9169 0.1063 14 H(1) Bbb -0.0077 -4.095 -1.461 -1.366 0.5162 -0.3092 0.7987 Bcc 0.0177 9.448 3.371 3.151 0.7652 -0.2524 -0.5923 Baa -0.0008 -0.101 -0.036 -0.034 0.2964 0.9536 -0.0520 15 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 0.1059 0.0213 0.9942 Bcc 0.0015 0.195 0.069 0.065 0.9492 -0.3002 -0.0947 Baa -0.0006 -0.297 -0.106 -0.099 0.1670 0.6652 0.7278 16 H(1) Bbb -0.0005 -0.290 -0.104 -0.097 -0.2826 -0.6749 0.6817 Bcc 0.0011 0.587 0.210 0.196 0.9446 -0.3195 0.0753 Baa -0.0008 -0.416 -0.149 -0.139 0.4419 0.8968 0.0205 17 H(1) Bbb -0.0008 -0.408 -0.146 -0.136 0.1368 -0.0900 0.9865 Bcc 0.0015 0.825 0.294 0.275 0.8865 -0.4332 -0.1625 Baa -0.0005 -0.265 -0.095 -0.089 0.2394 0.4764 0.8460 18 H(1) Bbb -0.0005 -0.260 -0.093 -0.087 0.0884 0.8570 -0.5076 Bcc 0.0010 0.526 0.188 0.175 0.9669 -0.1963 -0.1630 Baa -0.0022 0.159 0.057 0.053 -0.1764 0.8517 -0.4935 19 O(17) Bbb -0.0017 0.126 0.045 0.042 0.1518 0.5189 0.8413 Bcc 0.0039 -0.285 -0.102 -0.095 0.9726 0.0735 -0.2208 Baa -0.0011 -0.578 -0.206 -0.193 0.0916 0.9043 0.4170 20 H(1) Bbb -0.0010 -0.545 -0.195 -0.182 0.3662 -0.4200 0.8303 Bcc 0.0021 1.123 0.401 0.375 0.9260 0.0766 -0.3696 Baa -0.8562 61.956 22.107 20.666 0.5742 -0.3459 0.7421 21 O(17) Bbb -0.7616 55.107 19.663 18.382 -0.5489 0.5099 0.6624 Bcc 1.6178 -117.062 -41.771 -39.048 0.6075 0.7876 -0.1029 Baa -1.5323 110.876 39.563 36.984 0.7542 -0.5296 0.3882 22 O(17) Bbb -1.4952 108.191 38.605 36.089 -0.2527 0.3114 0.9160 Bcc 3.0275 -219.066 -78.168 -73.073 0.6060 0.7890 -0.1010 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001392339 0.002740233 0.000661722 2 6 0.000698833 0.001233952 0.000449006 3 1 0.001632734 -0.000321423 0.002770362 4 1 0.002599575 0.001444496 -0.001385123 5 6 0.002301146 -0.001600608 0.004252966 6 6 -0.000470465 0.000474976 0.001101718 7 1 0.001116251 -0.001128260 0.002773801 8 1 -0.001439897 0.002303238 0.001211619 9 6 -0.000199840 -0.001071830 0.000540950 10 1 0.001157862 -0.002564138 -0.001636773 11 1 -0.001507611 -0.002039403 0.002538855 12 6 0.003382206 -0.003316214 -0.004349948 13 1 -0.002283690 -0.001892479 -0.001425697 14 1 0.000500301 0.001819631 -0.002157911 15 6 0.000989419 -0.001175072 -0.000711562 16 1 0.001704523 -0.001556432 0.002253583 17 1 -0.001012727 -0.002389991 -0.001350836 18 1 0.002543972 0.000293872 -0.001907550 19 8 -0.009238225 0.000134225 -0.002102490 20 1 0.005494338 0.003182161 -0.006084950 21 8 0.009131117 -0.005487004 0.013405708 22 8 -0.015707481 0.010916071 -0.008847451 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707481 RMS 0.004085906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021026262 RMS 0.003133478 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00274 0.00285 0.00466 Eigenvalues --- 0.00782 0.01094 0.03053 0.03294 0.04327 Eigenvalues --- 0.04652 0.04738 0.05355 0.05390 0.05478 Eigenvalues --- 0.05478 0.05537 0.05544 0.05900 0.06429 Eigenvalues --- 0.08741 0.08964 0.11273 0.12483 0.12661 Eigenvalues --- 0.13487 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16509 Eigenvalues --- 0.21934 0.21989 0.22017 0.25000 0.28236 Eigenvalues --- 0.28333 0.28767 0.28843 0.30111 0.33998 Eigenvalues --- 0.34025 0.34058 0.34093 0.34125 0.34156 Eigenvalues --- 0.34180 0.34190 0.34326 0.34344 0.34437 Eigenvalues --- 0.34796 0.35886 0.38885 0.54036 0.61379 RFO step: Lambda=-2.66603814D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02505124 RMS(Int)= 0.00005376 Iteration 2 RMS(Cart)= 0.00010305 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06754 -0.00310 0.00000 -0.00895 -0.00895 2.05859 R2 2.07027 -0.00316 0.00000 -0.00917 -0.00917 2.06110 R3 2.07334 -0.00319 0.00000 -0.00930 -0.00930 2.06404 R4 2.90331 -0.00668 0.00000 -0.02295 -0.02295 2.88036 R5 2.91626 -0.00717 0.00000 -0.02516 -0.02516 2.89110 R6 2.90491 -0.00662 0.00000 -0.02281 -0.02281 2.88210 R7 2.73097 -0.00958 0.00000 -0.02448 -0.02448 2.70649 R8 2.07173 -0.00318 0.00000 -0.00926 -0.00926 2.06247 R9 2.07120 -0.00295 0.00000 -0.00858 -0.00858 2.06262 R10 2.91416 -0.00677 0.00000 -0.02366 -0.02366 2.89050 R11 2.07068 -0.00322 0.00000 -0.00936 -0.00936 2.06132 R12 2.07288 -0.00357 0.00000 -0.01042 -0.01042 2.06245 R13 2.87742 -0.00632 0.00000 -0.02079 -0.02079 2.85663 R14 2.06783 -0.00326 0.00000 -0.00941 -0.00941 2.05842 R15 2.06008 -0.00282 0.00000 -0.00805 -0.00805 2.05203 R16 2.77561 -0.00949 0.00000 -0.02624 -0.02624 2.74937 R17 2.07011 -0.00316 0.00000 -0.00917 -0.00917 2.06094 R18 2.06599 -0.00288 0.00000 -0.00831 -0.00831 2.05769 R19 2.07232 -0.00312 0.00000 -0.00910 -0.00910 2.06322 R20 1.82699 -0.00873 0.00000 -0.01607 -0.01607 1.81091 R21 2.49866 -0.02103 0.00000 -0.03411 -0.03411 2.46455 A1 1.89446 0.00058 0.00000 0.00338 0.00337 1.89783 A2 1.88991 0.00069 0.00000 0.00450 0.00449 1.89440 A3 1.92587 -0.00045 0.00000 -0.00270 -0.00271 1.92316 A4 1.87693 0.00079 0.00000 0.00477 0.00476 1.88169 A5 1.94092 -0.00069 0.00000 -0.00440 -0.00441 1.93651 A6 1.93409 -0.00083 0.00000 -0.00499 -0.00500 1.92909 A7 1.91121 -0.00008 0.00000 -0.00163 -0.00165 1.90956 A8 1.92370 0.00021 0.00000 -0.00098 -0.00099 1.92271 A9 1.90911 -0.00006 0.00000 0.00193 0.00193 1.91104 A10 1.95883 -0.00049 0.00000 -0.00509 -0.00509 1.95374 A11 1.85047 0.00046 0.00000 0.00527 0.00527 1.85575 A12 1.90877 -0.00002 0.00000 0.00088 0.00089 1.90966 A13 1.86933 0.00055 0.00000 0.00109 0.00109 1.87042 A14 1.89180 0.00049 0.00000 0.00071 0.00071 1.89251 A15 2.03874 -0.00211 0.00000 -0.01097 -0.01098 2.02776 A16 1.85434 -0.00015 0.00000 0.00478 0.00476 1.85911 A17 1.90067 0.00061 0.00000 0.00238 0.00236 1.90304 A18 1.90043 0.00074 0.00000 0.00337 0.00335 1.90379 A19 1.93699 0.00031 0.00000 -0.00032 -0.00033 1.93665 A20 1.90563 0.00039 0.00000 0.00132 0.00132 1.90695 A21 2.00661 -0.00164 0.00000 -0.00886 -0.00887 1.99774 A22 1.84990 -0.00004 0.00000 0.00503 0.00502 1.85492 A23 1.87295 0.00056 0.00000 0.00145 0.00143 1.87438 A24 1.88466 0.00055 0.00000 0.00255 0.00255 1.88720 A25 1.95543 -0.00014 0.00000 -0.00130 -0.00129 1.95413 A26 1.96975 -0.00031 0.00000 -0.00404 -0.00404 1.96570 A27 1.87100 -0.00080 0.00000 -0.00386 -0.00387 1.86713 A28 1.92718 0.00026 0.00000 0.00297 0.00296 1.93015 A29 1.85889 0.00061 0.00000 0.00516 0.00515 1.86404 A30 1.87541 0.00043 0.00000 0.00153 0.00152 1.87693 A31 1.93950 -0.00068 0.00000 -0.00429 -0.00430 1.93519 A32 1.94451 -0.00041 0.00000 -0.00249 -0.00250 1.94201 A33 1.92599 -0.00069 0.00000 -0.00417 -0.00418 1.92181 A34 1.89401 0.00058 0.00000 0.00345 0.00344 1.89745 A35 1.87835 0.00070 0.00000 0.00421 0.00420 1.88255 A36 1.87914 0.00060 0.00000 0.00389 0.00388 1.88302 A37 1.89997 -0.00196 0.00000 -0.01205 -0.01205 1.88792 A38 1.95227 -0.00364 0.00000 -0.01441 -0.01441 1.93786 D1 1.03470 0.00033 0.00000 0.00714 0.00714 1.04184 D2 -3.08545 -0.00020 0.00000 -0.00105 -0.00105 -3.08650 D3 -0.98622 -0.00014 0.00000 0.00065 0.00065 -0.98557 D4 -1.06861 0.00035 0.00000 0.00759 0.00759 -1.06102 D5 1.09443 -0.00018 0.00000 -0.00060 -0.00060 1.09383 D6 -3.08953 -0.00012 0.00000 0.00110 0.00110 -3.08843 D7 3.12784 0.00036 0.00000 0.00778 0.00778 3.13562 D8 -0.99230 -0.00017 0.00000 -0.00041 -0.00041 -0.99272 D9 1.10693 -0.00011 0.00000 0.00128 0.00128 1.10821 D10 1.15773 0.00007 0.00000 -0.00584 -0.00584 1.15188 D11 -0.83638 -0.00028 0.00000 -0.01229 -0.01228 -0.84866 D12 -2.98984 -0.00013 0.00000 -0.00936 -0.00936 -2.99920 D13 -0.98457 0.00019 0.00000 0.00005 0.00004 -0.98453 D14 -2.97868 -0.00016 0.00000 -0.00639 -0.00639 -2.98508 D15 1.15104 -0.00001 0.00000 -0.00346 -0.00347 1.14757 D16 -3.06756 0.00020 0.00000 -0.00150 -0.00150 -3.06906 D17 1.22151 -0.00015 0.00000 -0.00794 -0.00793 1.21358 D18 -0.93195 0.00000 0.00000 -0.00502 -0.00501 -0.93696 D19 -1.07118 0.00009 0.00000 -0.00019 -0.00020 -1.07138 D20 3.09757 0.00011 0.00000 0.00009 0.00009 3.09767 D21 1.01109 0.00008 0.00000 -0.00041 -0.00041 1.01068 D22 1.06405 -0.00020 0.00000 -0.00653 -0.00653 1.05752 D23 -1.05038 -0.00018 0.00000 -0.00624 -0.00624 -1.05662 D24 -3.13687 -0.00021 0.00000 -0.00674 -0.00674 3.13958 D25 3.11258 0.00006 0.00000 -0.00252 -0.00252 3.11006 D26 0.99814 0.00007 0.00000 -0.00223 -0.00223 0.99592 D27 -1.08834 0.00004 0.00000 -0.00273 -0.00273 -1.09107 D28 -1.01726 -0.00005 0.00000 -0.00154 -0.00154 -1.01880 D29 -3.07656 -0.00018 0.00000 -0.00351 -0.00351 -3.08007 D30 1.09107 0.00015 0.00000 -0.00101 -0.00101 1.09006 D31 -0.65993 0.00020 0.00000 0.00534 0.00533 -0.65460 D32 -2.69283 -0.00016 0.00000 -0.00139 -0.00139 -2.69422 D33 1.46964 -0.00003 0.00000 0.00043 0.00043 1.47007 D34 1.45932 -0.00007 0.00000 0.00091 0.00090 1.46021 D35 -0.57359 -0.00043 0.00000 -0.00582 -0.00582 -0.57941 D36 -2.69430 -0.00030 0.00000 -0.00401 -0.00401 -2.69830 D37 -2.80895 0.00049 0.00000 0.00970 0.00970 -2.79925 D38 1.44134 0.00012 0.00000 0.00297 0.00298 1.44431 D39 -0.67937 0.00025 0.00000 0.00478 0.00479 -0.67458 D40 -3.04534 0.00009 0.00000 0.00071 0.00071 -3.04463 D41 -0.85691 0.00007 0.00000 0.00045 0.00044 -0.85646 D42 1.20456 -0.00009 0.00000 -0.00248 -0.00248 1.20209 D43 -0.88152 -0.00021 0.00000 -0.00471 -0.00471 -0.88623 D44 1.30692 -0.00023 0.00000 -0.00496 -0.00497 1.30195 D45 -2.91480 -0.00039 0.00000 -0.00789 -0.00789 -2.92269 D46 1.10578 0.00028 0.00000 0.00306 0.00307 1.10884 D47 -2.98897 0.00027 0.00000 0.00281 0.00280 -2.98617 D48 -0.92750 0.00010 0.00000 -0.00012 -0.00012 -0.92762 D49 -3.08326 0.00015 0.00000 0.00556 0.00556 -3.07770 D50 1.10392 0.00040 0.00000 0.00636 0.00637 1.11029 D51 -0.96141 -0.00043 0.00000 -0.00054 -0.00055 -0.96196 Item Value Threshold Converged? Maximum Force 0.021026 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.115531 0.001800 NO RMS Displacement 0.025014 0.001200 NO Predicted change in Energy=-1.344311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.729778 -2.148479 -0.804515 2 6 0 -2.369698 -1.285053 -0.626463 3 1 0 -2.801952 -0.967524 -1.576162 4 1 0 -3.189120 -1.589231 0.028529 5 6 0 -1.566332 -0.157405 0.010922 6 6 0 -0.422070 0.242290 -0.922625 7 1 0 -0.872695 0.673514 -1.818259 8 1 0 0.095868 -0.664061 -1.241414 9 6 0 0.599734 1.228320 -0.354035 10 1 0 0.113396 1.974591 0.275577 11 1 0 1.065726 1.776951 -1.174409 12 6 0 1.696249 0.589431 0.467303 13 1 0 2.343382 1.332673 0.931324 14 1 0 1.311961 -0.100775 1.212348 15 6 0 -2.478683 1.021964 0.331489 16 1 0 -2.932431 1.420427 -0.576669 17 1 0 -1.931073 1.821369 0.828215 18 1 0 -3.284062 0.703686 0.996406 19 8 0 -0.955547 -0.628587 1.217640 20 1 0 -1.648775 -0.938663 1.802119 21 8 0 2.525342 -0.174800 -0.452099 22 8 0 3.457148 -0.825064 0.188048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089359 0.000000 3 H 1.771906 1.090687 0.000000 4 H 1.770988 1.092241 1.763931 0.000000 5 C 2.157783 1.524221 2.168383 2.164227 0.000000 6 C 2.727604 2.492738 2.748563 3.451917 1.529902 7 H 3.118639 2.738135 2.544336 3.727796 2.125432 8 H 2.393190 2.615877 2.932833 3.641407 2.141951 9 C 4.127023 3.899844 4.229277 4.737125 2.597165 10 H 4.643661 4.195797 4.536984 4.865025 2.727074 11 H 4.833286 4.634463 4.759462 5.557153 3.474833 12 C 4.566326 4.608898 5.180122 5.367115 3.377940 13 H 5.632245 5.611801 6.168699 6.321482 4.284079 14 H 4.184854 4.282330 5.044930 4.886375 3.119487 15 C 3.450082 2.500376 2.775193 2.723021 1.525142 16 H 3.772979 2.763833 2.591972 3.080616 2.168189 17 H 4.297210 3.458083 3.783831 3.722146 2.171762 18 H 3.714022 2.724858 3.105396 2.490637 2.159457 19 O 2.645489 2.414847 3.365920 2.706598 1.432214 20 H 2.874849 2.556898 3.569795 2.437525 1.955901 21 O 4.703791 5.022398 5.501999 5.906496 4.117826 22 O 5.444337 5.901453 6.504541 6.691956 5.070748 6 7 8 9 10 6 C 0.000000 7 H 1.091411 0.000000 8 H 1.091494 1.749277 0.000000 9 C 1.529585 2.149374 2.149983 0.000000 10 H 2.173311 2.655057 3.043691 1.090806 0.000000 11 H 2.152235 2.321549 2.627480 1.091402 1.745982 12 C 2.557280 3.439525 2.655593 1.511661 2.112072 13 H 3.503396 4.282271 3.709320 2.168720 2.411410 14 H 2.771762 3.815341 2.795912 2.174239 2.573177 15 C 2.531867 2.705926 3.456157 3.160566 2.762154 16 H 2.794568 2.518321 3.735984 3.544384 3.210994 17 H 2.799289 3.072712 3.816964 2.855592 2.123379 18 H 3.476574 3.706473 4.278142 4.145214 3.698312 19 O 2.371446 3.304393 2.674636 2.887414 2.967601 20 H 3.213049 4.038385 3.518847 3.794813 3.731303 21 O 3.013735 3.759347 2.600911 2.384603 3.311628 22 O 4.173867 5.001854 3.656157 3.560204 4.361927 11 12 13 14 15 11 H 0.000000 12 C 2.122022 0.000000 13 H 2.502778 1.089268 0.000000 14 H 3.046817 1.085889 1.788177 0.000000 15 C 3.924356 4.199474 4.869153 4.050362 0.000000 16 H 4.058283 4.817168 5.487800 4.850722 1.090602 17 H 3.604619 3.847777 4.303535 3.789388 1.088881 18 H 4.978452 5.009640 5.662859 4.670890 1.091810 19 O 3.948931 3.013071 3.848565 2.328133 2.414441 20 H 4.858270 3.912287 4.674887 3.133024 2.587577 21 O 2.541957 1.454904 2.054128 2.061106 5.204471 22 O 3.787568 2.275862 2.539442 2.485078 6.218213 16 17 18 19 20 16 H 0.000000 17 H 1.771207 0.000000 18 H 1.764065 1.762975 0.000000 19 O 3.365423 2.665630 2.691817 0.000000 20 H 3.587717 2.940401 2.453701 0.958294 0.000000 21 O 5.687491 5.048121 6.051370 3.887228 4.805022 22 O 6.815698 6.037080 6.959484 4.535476 5.356171 21 22 21 O 0.000000 22 O 1.304183 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.725886 -2.143966 -0.813634 2 6 0 -2.364699 -1.280580 -0.631462 3 1 0 -2.796683 -0.958077 -1.579607 4 1 0 -3.184413 -1.586786 0.022218 5 6 0 -1.559832 -0.156928 0.011068 6 6 0 -0.415196 0.245686 -0.920765 7 1 0 -0.865402 0.681653 -1.814312 8 1 0 0.101561 -0.659815 -1.243856 9 6 0 0.607920 1.227768 -0.347722 10 1 0 0.122604 1.971701 0.285437 11 1 0 1.074488 1.779640 -1.165591 12 6 0 1.703745 0.583678 0.470469 13 1 0 2.351872 1.323933 0.937863 14 1 0 1.318692 -0.109518 1.212338 15 6 0 -2.470660 1.022073 0.337268 16 1 0 -2.924031 1.425341 -0.568956 17 1 0 -1.921980 1.818463 0.837643 18 1 0 -3.276347 0.701704 1.000806 19 8 0 -0.949475 -0.634506 1.215486 20 1 0 -1.643012 -0.946438 1.798609 21 8 0 2.531754 -0.177291 -0.452609 22 8 0 3.462830 -0.831705 0.184362 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1017777 0.7901624 0.7512316 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 492.5951015297 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 = 492.5805724913 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002218 -0.000214 0.000471 Ang= -0.26 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) = -462.044301704 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000113537 -0.000083629 -0.000058433 2 6 -0.000575622 -0.000394303 -0.000330159 3 1 -0.000031027 -0.000184886 0.000044464 4 1 -0.000126742 -0.000209519 -0.000121677 5 6 0.001588313 -0.000708974 0.001472020 6 6 0.000014983 0.000612381 -0.000745333 7 1 0.000054857 -0.000336163 -0.000136852 8 1 0.000023279 0.000022428 -0.000238057 9 6 -0.000432493 0.000897415 0.000505983 10 1 0.000071115 0.000092335 -0.000432018 11 1 0.000113766 0.000266991 0.000188907 12 6 0.001017776 -0.000830130 -0.003177011 13 1 0.000067429 0.000024088 0.000272980 14 1 0.000132273 0.000340532 0.000123272 15 6 -0.000615730 0.000628010 -0.000080485 16 1 -0.000094347 0.000118053 0.000166696 17 1 -0.000436407 -0.000021360 0.000068067 18 1 -0.000138935 0.000211989 0.000037093 19 8 -0.002028261 -0.000104830 -0.000534665 20 1 0.000600704 -0.000134799 0.000485667 21 8 0.002660862 -0.001172204 0.005670457 22 8 -0.001752256 0.000966576 -0.003180915 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670457 RMS 0.001111307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004456855 RMS 0.000774369 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.34D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 5.0454D-01 2.7651D-01 Trust test= 9.35D-01 RLast= 9.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00274 0.00285 0.00466 Eigenvalues --- 0.00782 0.01094 0.03115 0.03351 0.04353 Eigenvalues --- 0.04692 0.04783 0.05407 0.05427 0.05490 Eigenvalues --- 0.05523 0.05578 0.05585 0.05877 0.06387 Eigenvalues --- 0.08648 0.08849 0.11243 0.12410 0.12583 Eigenvalues --- 0.13466 0.15969 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16216 0.16441 Eigenvalues --- 0.21898 0.21994 0.22177 0.24766 0.28262 Eigenvalues --- 0.28534 0.28804 0.29755 0.31923 0.34004 Eigenvalues --- 0.34039 0.34068 0.34108 0.34127 0.34167 Eigenvalues --- 0.34186 0.34276 0.34334 0.34408 0.34740 Eigenvalues --- 0.35242 0.36709 0.38887 0.53494 0.57062 RFO step: Lambda=-3.05445807D-04 EMin= 2.29422773D-03 Quartic linear search produced a step of -0.06505. Iteration 1 RMS(Cart)= 0.04416451 RMS(Int)= 0.00048229 Iteration 2 RMS(Cart)= 0.00077108 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00001 0.00058 -0.00161 -0.00103 2.05756 R2 2.06110 -0.00008 0.00060 -0.00190 -0.00130 2.05980 R3 2.06404 0.00008 0.00061 -0.00147 -0.00087 2.06317 R4 2.88036 0.00129 0.00149 -0.00004 0.00145 2.88181 R5 2.89110 0.00241 0.00164 0.00337 0.00501 2.89611 R6 2.88210 0.00153 0.00148 0.00080 0.00228 2.88438 R7 2.70649 -0.00057 0.00159 -0.00583 -0.00424 2.70226 R8 2.06247 -0.00004 0.00060 -0.00181 -0.00121 2.06126 R9 2.06262 0.00006 0.00056 -0.00140 -0.00084 2.06179 R10 2.89050 0.00162 0.00154 0.00100 0.00254 2.89304 R11 2.06132 -0.00022 0.00061 -0.00231 -0.00170 2.05963 R12 2.06245 0.00004 0.00068 -0.00179 -0.00111 2.06134 R13 2.85663 0.00166 0.00135 0.00135 0.00270 2.85933 R14 2.05842 0.00017 0.00061 -0.00125 -0.00064 2.05778 R15 2.05203 -0.00018 0.00052 -0.00195 -0.00143 2.05060 R16 2.74937 -0.00095 0.00171 -0.00725 -0.00554 2.74383 R17 2.06094 -0.00006 0.00060 -0.00183 -0.00123 2.05970 R18 2.05769 -0.00020 0.00054 -0.00207 -0.00153 2.05616 R19 2.06322 0.00006 0.00059 -0.00149 -0.00089 2.06233 R20 1.81091 -0.00010 0.00105 -0.00308 -0.00204 1.80888 R21 2.46455 -0.00330 0.00222 -0.01120 -0.00898 2.45557 A1 1.89783 -0.00017 -0.00022 -0.00057 -0.00079 1.89704 A2 1.89440 -0.00022 -0.00029 -0.00041 -0.00071 1.89369 A3 1.92316 0.00011 0.00018 0.00004 0.00022 1.92337 A4 1.88169 -0.00022 -0.00031 -0.00019 -0.00050 1.88119 A5 1.93651 0.00016 0.00029 0.00011 0.00040 1.93691 A6 1.92909 0.00031 0.00032 0.00099 0.00132 1.93041 A7 1.90956 -0.00027 0.00011 -0.00291 -0.00280 1.90676 A8 1.92271 -0.00012 0.00006 -0.00434 -0.00428 1.91842 A9 1.91104 -0.00014 -0.00013 -0.00170 -0.00182 1.90922 A10 1.95374 0.00015 0.00033 0.00049 0.00080 1.95454 A11 1.85575 0.00050 -0.00034 0.00822 0.00787 1.86362 A12 1.90966 -0.00010 -0.00006 0.00062 0.00054 1.91020 A13 1.87042 -0.00090 -0.00007 -0.00435 -0.00442 1.86599 A14 1.89251 -0.00047 -0.00005 0.00045 0.00038 1.89289 A15 2.02776 0.00229 0.00071 0.00922 0.00993 2.03769 A16 1.85911 0.00018 -0.00031 -0.00382 -0.00414 1.85497 A17 1.90304 -0.00045 -0.00015 -0.00096 -0.00110 1.90194 A18 1.90379 -0.00080 -0.00022 -0.00163 -0.00187 1.90191 A19 1.93665 -0.00038 0.00002 0.00052 0.00052 1.93717 A20 1.90695 -0.00007 -0.00009 -0.00119 -0.00127 1.90568 A21 1.99774 0.00099 0.00058 0.00366 0.00423 2.00197 A22 1.85492 -0.00002 -0.00033 -0.00285 -0.00317 1.85175 A23 1.87438 0.00006 -0.00009 0.00447 0.00436 1.87874 A24 1.88720 -0.00066 -0.00017 -0.00519 -0.00535 1.88186 A25 1.95413 -0.00027 0.00008 -0.00176 -0.00168 1.95245 A26 1.96570 -0.00032 0.00026 -0.00199 -0.00173 1.96397 A27 1.86713 0.00169 0.00025 0.00770 0.00794 1.87507 A28 1.93015 -0.00003 -0.00019 -0.00335 -0.00355 1.92660 A29 1.86404 -0.00058 -0.00034 -0.00052 -0.00085 1.86319 A30 1.87693 -0.00046 -0.00010 0.00052 0.00042 1.87735 A31 1.93519 0.00019 0.00028 0.00047 0.00075 1.93594 A32 1.94201 0.00042 0.00016 0.00213 0.00229 1.94430 A33 1.92181 0.00020 0.00027 0.00007 0.00034 1.92215 A34 1.89745 -0.00025 -0.00022 -0.00023 -0.00045 1.89700 A35 1.88255 -0.00024 -0.00027 -0.00094 -0.00121 1.88134 A36 1.88302 -0.00036 -0.00025 -0.00166 -0.00192 1.88110 A37 1.88792 0.00141 0.00078 0.00599 0.00678 1.89470 A38 1.93786 0.00446 0.00094 0.01400 0.01494 1.95280 D1 1.04184 0.00014 -0.00046 0.00492 0.00445 1.04629 D2 -3.08650 0.00006 0.00007 0.00068 0.00075 -3.08575 D3 -0.98557 -0.00023 -0.00004 -0.00235 -0.00239 -0.98796 D4 -1.06102 0.00017 -0.00049 0.00554 0.00504 -1.05598 D5 1.09383 0.00009 0.00004 0.00130 0.00134 1.09517 D6 -3.08843 -0.00020 -0.00007 -0.00173 -0.00180 -3.09023 D7 3.13562 0.00014 -0.00051 0.00506 0.00455 3.14017 D8 -0.99272 0.00006 0.00003 0.00082 0.00085 -0.99186 D9 1.10821 -0.00023 -0.00008 -0.00221 -0.00229 1.10592 D10 1.15188 -0.00028 0.00038 0.00453 0.00492 1.15680 D11 -0.84866 0.00020 0.00080 0.01097 0.01177 -0.83689 D12 -2.99920 -0.00002 0.00061 0.00613 0.00674 -2.99247 D13 -0.98453 -0.00004 0.00000 0.01177 0.01178 -0.97275 D14 -2.98508 0.00044 0.00042 0.01820 0.01863 -2.96645 D15 1.14757 0.00023 0.00023 0.01337 0.01359 1.16116 D16 -3.06906 -0.00031 0.00010 0.00558 0.00568 -3.06338 D17 1.21358 0.00017 0.00052 0.01202 0.01253 1.22611 D18 -0.93696 -0.00005 0.00033 0.00719 0.00750 -0.92946 D19 -1.07138 0.00002 0.00001 -0.00961 -0.00959 -1.08097 D20 3.09767 -0.00007 -0.00001 -0.01109 -0.01110 3.08657 D21 1.01068 -0.00003 0.00003 -0.01043 -0.01040 1.00028 D22 1.05752 -0.00031 0.00042 -0.01605 -0.01562 1.04190 D23 -1.05662 -0.00040 0.00041 -0.01754 -0.01713 -1.07375 D24 3.13958 -0.00036 0.00044 -0.01687 -0.01643 3.12315 D25 3.11006 0.00034 0.00016 -0.00519 -0.00502 3.10503 D26 0.99592 0.00025 0.00015 -0.00667 -0.00653 0.98938 D27 -1.09107 0.00029 0.00018 -0.00601 -0.00583 -1.09690 D28 -1.01880 0.00005 0.00010 0.00039 0.00049 -1.01831 D29 -3.08007 0.00016 0.00023 0.00013 0.00036 -3.07971 D30 1.09006 -0.00026 0.00007 -0.00562 -0.00556 1.08450 D31 -0.65460 -0.00002 -0.00035 0.04890 0.04855 -0.60604 D32 -2.69422 0.00028 0.00009 0.05279 0.05288 -2.64134 D33 1.47007 0.00050 -0.00003 0.05788 0.05785 1.52793 D34 1.46021 0.00005 -0.00006 0.04889 0.04883 1.50904 D35 -0.57941 0.00034 0.00038 0.05278 0.05316 -0.52625 D36 -2.69830 0.00057 0.00026 0.05787 0.05813 -2.64017 D37 -2.79925 -0.00042 -0.00063 0.04290 0.04227 -2.75698 D38 1.44431 -0.00013 -0.00019 0.04679 0.04660 1.49091 D39 -0.67458 0.00009 -0.00031 0.05188 0.05157 -0.62301 D40 -3.04463 0.00018 -0.00005 -0.00061 -0.00067 -3.04530 D41 -0.85646 -0.00033 -0.00003 -0.00807 -0.00810 -0.86457 D42 1.20209 0.00000 0.00016 -0.00368 -0.00353 1.19856 D43 -0.88623 0.00041 0.00031 0.00593 0.00624 -0.87999 D44 1.30195 -0.00010 0.00032 -0.00153 -0.00120 1.30075 D45 -2.92269 0.00023 0.00051 0.00285 0.00337 -2.91931 D46 1.10884 0.00009 -0.00020 0.00231 0.00210 1.11095 D47 -2.98617 -0.00041 -0.00018 -0.00515 -0.00533 -2.99150 D48 -0.92762 -0.00008 0.00001 -0.00077 -0.00076 -0.92838 D49 -3.07770 -0.00001 -0.00036 0.00156 0.00120 -3.07650 D50 1.11029 -0.00028 -0.00041 -0.00015 -0.00057 1.10972 D51 -0.96196 0.00030 0.00004 0.00377 0.00381 -0.95815 Item Value Threshold Converged? Maximum Force 0.004457 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.179391 0.001800 NO RMS Displacement 0.044015 0.001200 NO Predicted change in Energy=-1.627876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.729773 -2.153401 -0.773615 2 6 0 -2.372208 -1.287624 -0.621211 3 1 0 -2.779132 -0.980653 -1.584683 4 1 0 -3.208558 -1.584475 0.014702 5 6 0 -1.583202 -0.153552 0.024500 6 6 0 -0.417923 0.236564 -0.891281 7 1 0 -0.854021 0.662672 -1.795733 8 1 0 0.098326 -0.673655 -1.200115 9 6 0 0.606744 1.220916 -0.321317 10 1 0 0.127182 1.947962 0.333911 11 1 0 1.046390 1.794101 -1.138656 12 6 0 1.736360 0.579358 0.454452 13 1 0 2.382622 1.322503 0.919052 14 1 0 1.381677 -0.129440 1.195613 15 6 0 -2.507612 1.027553 0.307702 16 1 0 -2.930794 1.420923 -0.616509 17 1 0 -1.980687 1.830356 0.819323 18 1 0 -3.335032 0.712380 0.945713 19 8 0 -1.008601 -0.613076 1.250670 20 1 0 -1.713641 -0.916320 1.822706 21 8 0 2.555441 -0.152580 -0.495071 22 8 0 3.513032 -0.804938 0.093118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088816 0.000000 3 H 1.770402 1.089998 0.000000 4 H 1.769724 1.091781 1.762679 0.000000 5 C 2.158209 1.524989 2.168827 2.165506 0.000000 6 C 2.728870 2.493053 2.745493 3.453205 1.532553 7 H 3.121208 2.736429 2.539904 3.724404 2.123953 8 H 2.390292 2.610675 2.919229 3.638798 2.144231 9 C 4.129153 3.906003 4.231685 4.747594 2.608566 10 H 4.636386 4.198598 4.550214 4.869000 2.727180 11 H 4.839743 4.631586 4.746875 5.554241 3.472901 12 C 4.581507 4.639289 5.194359 5.415511 3.426588 13 H 5.644362 5.638579 6.181983 6.366291 4.325127 14 H 4.201833 4.328267 5.076115 4.958017 3.187883 15 C 3.448586 2.498250 2.772676 2.720268 1.526350 16 H 3.773981 2.765550 2.593826 3.083504 2.169301 17 H 4.297759 3.456910 3.783983 3.717008 2.173851 18 H 3.707512 2.717038 3.094881 2.481596 2.160412 19 O 2.643940 2.412131 3.362903 2.703894 1.429973 20 H 2.876023 2.558184 3.570673 2.439279 1.957645 21 O 4.737503 5.058257 5.507325 5.961029 4.171130 22 O 5.482389 5.948050 6.514385 6.767097 5.138153 6 7 8 9 10 6 C 0.000000 7 H 1.090773 0.000000 8 H 1.091050 1.745707 0.000000 9 C 1.530931 2.149273 2.149459 0.000000 10 H 2.174193 2.673970 3.037589 1.089908 0.000000 11 H 2.152053 2.307259 2.644320 1.090814 1.742719 12 C 2.563091 3.432251 2.644011 1.513091 2.115906 13 H 3.507081 4.275663 3.700477 2.168543 2.412592 14 H 2.779864 3.817583 2.771764 2.173719 2.575245 15 C 2.535749 2.700359 3.458111 3.183123 2.791054 16 H 2.791546 2.505694 3.728729 3.555463 3.245348 17 H 2.812218 3.077561 3.830208 2.892624 2.166234 18 H 3.480011 3.697758 4.279441 4.171519 3.726646 19 O 2.378811 3.306358 2.689852 2.905858 2.947773 20 H 3.220831 4.040453 3.532642 3.814289 3.716080 21 O 3.024782 3.739089 2.608836 2.390418 3.316010 22 O 4.184038 4.979236 3.653753 3.566840 4.370402 11 12 13 14 15 11 H 0.000000 12 C 2.118881 0.000000 13 H 2.498417 1.088931 0.000000 14 H 3.043229 1.085133 1.785081 0.000000 15 C 3.912861 4.270095 4.937118 4.153744 0.000000 16 H 4.028634 4.861843 5.531729 4.927963 1.089949 17 H 3.605301 3.938853 4.393896 3.909973 1.088072 18 H 4.971074 5.096867 5.750176 4.797756 1.091337 19 O 3.965649 3.096881 3.918779 2.439337 2.414102 20 H 4.871737 4.001460 4.754817 3.254754 2.589261 21 O 2.545782 1.451971 2.050726 2.058317 5.260386 22 O 3.789010 2.281097 2.546762 2.492883 6.297001 16 17 18 19 20 16 H 0.000000 17 H 1.769732 0.000000 18 H 1.762379 1.760709 0.000000 19 O 3.364274 2.664841 2.694831 0.000000 20 H 3.590813 2.936379 2.459815 0.957217 0.000000 21 O 5.708716 5.122121 6.125495 3.995255 4.917362 22 O 6.854263 6.136212 7.065774 4.671392 5.506541 21 22 21 O 0.000000 22 O 1.299430 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.721820 -2.177942 -0.722310 2 6 0 -2.363717 -1.306076 -0.606818 3 1 0 -2.755684 -1.028779 -1.585370 4 1 0 -3.210108 -1.580389 0.025922 5 6 0 -1.580650 -0.154155 0.014049 6 6 0 -0.401021 0.203625 -0.896549 7 1 0 -0.822646 0.601949 -1.820320 8 1 0 0.116833 -0.717294 -1.168807 9 6 0 0.618316 1.202877 -0.343198 10 1 0 0.131558 1.951617 0.281585 11 1 0 1.071530 1.748668 -1.171802 12 6 0 1.734581 0.583304 0.468913 13 1 0 2.376336 1.339122 0.919093 14 1 0 1.367006 -0.100672 1.226922 15 6 0 -2.505412 1.037772 0.246150 16 1 0 -2.913938 1.402714 -0.696141 17 1 0 -1.983478 1.855025 0.739690 18 1 0 -3.342962 0.745190 0.881699 19 8 0 -1.025303 -0.576030 1.262422 20 1 0 -1.739493 -0.859105 1.833442 21 8 0 2.565071 -0.180561 -0.444880 22 8 0 3.512017 -0.816433 0.177599 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1300447 0.7714706 0.7353882 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.8253816507 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.8109083640 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.016386 0.003461 -0.000044 Ang= 1.92 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) = -462.044347366 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000164251 -0.000371192 -0.000085041 2 6 -0.000213799 -0.000230278 -0.000543264 3 1 -0.000222364 -0.000039837 -0.000380696 4 1 -0.000260868 -0.000130325 0.000163736 5 6 0.000444580 -0.000451076 0.001007374 6 6 -0.000149416 -0.000043239 0.000008524 7 1 -0.000141873 -0.000125596 -0.000376531 8 1 0.000092952 -0.000418914 -0.000115287 9 6 0.000088423 0.000223716 -0.000305322 10 1 -0.000082099 0.000061668 0.000563563 11 1 0.000137595 0.000463908 -0.000295236 12 6 -0.000222318 -0.000261658 -0.000878432 13 1 0.000100248 0.000256288 0.000590140 14 1 -0.000454103 -0.000596239 0.001017667 15 6 -0.000049278 0.000398168 -0.000245708 16 1 -0.000207004 0.000210919 -0.000244880 17 1 0.000374380 0.000442703 0.000177518 18 1 -0.000282095 -0.000048549 0.000264529 19 8 0.001686290 0.000739089 -0.000951710 20 1 -0.000449135 -0.000219583 0.000646834 21 8 -0.000499712 0.000268880 -0.000206880 22 8 0.000145343 -0.000128853 0.000189103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686290 RMS 0.000438503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120679 RMS 0.000545893 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.57D-05 DEPred=-1.63D-04 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.65D-01 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00270 0.00285 0.00305 0.00466 Eigenvalues --- 0.00781 0.01093 0.03084 0.03488 0.04416 Eigenvalues --- 0.04689 0.04821 0.05297 0.05396 0.05416 Eigenvalues --- 0.05517 0.05570 0.05580 0.06336 0.06690 Eigenvalues --- 0.08693 0.08938 0.11274 0.12494 0.12658 Eigenvalues --- 0.13493 0.15610 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16044 0.16584 Eigenvalues --- 0.20094 0.21957 0.22816 0.26813 0.28331 Eigenvalues --- 0.28787 0.29381 0.29947 0.32806 0.34004 Eigenvalues --- 0.34040 0.34065 0.34109 0.34125 0.34167 Eigenvalues --- 0.34186 0.34281 0.34331 0.34401 0.34708 Eigenvalues --- 0.36357 0.38100 0.38822 0.52537 0.55135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.28677187D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60388 0.39612 Iteration 1 RMS(Cart)= 0.02585593 RMS(Int)= 0.00016915 Iteration 2 RMS(Cart)= 0.00028509 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 0.00040 0.00041 0.00007 0.00048 2.05804 R2 2.05980 0.00041 0.00052 -0.00010 0.00042 2.06022 R3 2.06317 0.00033 0.00034 0.00006 0.00040 2.06357 R4 2.88181 0.00121 -0.00058 0.00344 0.00286 2.88468 R5 2.89611 -0.00093 -0.00198 0.00142 -0.00056 2.89554 R6 2.88438 0.00087 -0.00090 0.00330 0.00239 2.88678 R7 2.70226 0.00007 0.00168 -0.00246 -0.00078 2.70148 R8 2.06126 0.00032 0.00048 -0.00018 0.00030 2.06156 R9 2.06179 0.00043 0.00033 0.00023 0.00056 2.06234 R10 2.89304 -0.00009 -0.00101 0.00156 0.00055 2.89359 R11 2.05963 0.00042 0.00067 -0.00033 0.00034 2.05997 R12 2.06134 0.00052 0.00044 0.00023 0.00067 2.06201 R13 2.85933 -0.00014 -0.00107 0.00156 0.00049 2.85982 R14 2.05778 0.00049 0.00025 0.00046 0.00071 2.05849 R15 2.05060 0.00123 0.00057 0.00116 0.00173 2.05233 R16 2.74383 -0.00026 0.00220 -0.00379 -0.00160 2.74223 R17 2.05970 0.00036 0.00049 -0.00013 0.00036 2.06007 R18 2.05616 0.00059 0.00061 0.00006 0.00066 2.05682 R19 2.06233 0.00038 0.00035 0.00012 0.00048 2.06281 R20 1.80888 0.00079 0.00081 -0.00038 0.00043 1.80930 R21 2.45557 0.00026 0.00356 -0.00530 -0.00174 2.45383 A1 1.89704 -0.00014 0.00031 -0.00088 -0.00057 1.89647 A2 1.89369 -0.00008 0.00028 -0.00092 -0.00064 1.89306 A3 1.92337 0.00008 -0.00009 0.00042 0.00034 1.92371 A4 1.88119 -0.00011 0.00020 -0.00071 -0.00051 1.88068 A5 1.93691 0.00023 -0.00016 0.00118 0.00102 1.93793 A6 1.93041 0.00000 -0.00052 0.00081 0.00029 1.93070 A7 1.90676 0.00042 0.00111 -0.00001 0.00110 1.90786 A8 1.91842 -0.00007 0.00170 -0.00013 0.00156 1.91998 A9 1.90922 0.00041 0.00072 0.00218 0.00290 1.91212 A10 1.95454 -0.00016 -0.00032 -0.00123 -0.00154 1.95299 A11 1.86362 -0.00092 -0.00312 -0.00197 -0.00509 1.85853 A12 1.91020 0.00032 -0.00021 0.00122 0.00100 1.91121 A13 1.86599 0.00114 0.00175 0.00226 0.00403 1.87002 A14 1.89289 0.00065 -0.00015 -0.00150 -0.00167 1.89122 A15 2.03769 -0.00312 -0.00393 -0.00238 -0.00632 2.03137 A16 1.85497 -0.00052 0.00164 -0.00184 -0.00020 1.85477 A17 1.90194 0.00105 0.00044 0.00445 0.00489 1.90683 A18 1.90191 0.00098 0.00074 -0.00096 -0.00023 1.90168 A19 1.93717 0.00054 -0.00020 -0.00103 -0.00125 1.93592 A20 1.90568 0.00058 0.00050 0.00373 0.00424 1.90992 A21 2.00197 -0.00170 -0.00168 -0.00225 -0.00393 1.99804 A22 1.85175 -0.00023 0.00125 -0.00085 0.00041 1.85216 A23 1.87874 0.00004 -0.00173 -0.00155 -0.00328 1.87546 A24 1.88186 0.00088 0.00212 0.00206 0.00418 1.88604 A25 1.95245 0.00016 0.00067 -0.00044 0.00023 1.95268 A26 1.96397 -0.00008 0.00069 -0.00201 -0.00132 1.96265 A27 1.87507 -0.00032 -0.00315 0.00463 0.00149 1.87656 A28 1.92660 -0.00021 0.00141 -0.00390 -0.00249 1.92411 A29 1.86319 0.00025 0.00034 0.00123 0.00156 1.86475 A30 1.87735 0.00021 -0.00017 0.00101 0.00085 1.87820 A31 1.93594 0.00018 -0.00030 0.00117 0.00087 1.93682 A32 1.94430 -0.00016 -0.00091 0.00075 -0.00016 1.94414 A33 1.92215 0.00008 -0.00013 0.00066 0.00053 1.92268 A34 1.89700 -0.00005 0.00018 -0.00072 -0.00054 1.89645 A35 1.88134 -0.00008 0.00048 -0.00080 -0.00032 1.88102 A36 1.88110 0.00003 0.00076 -0.00119 -0.00043 1.88067 A37 1.89470 0.00037 -0.00268 0.00571 0.00303 1.89773 A38 1.95280 -0.00019 -0.00592 0.00913 0.00321 1.95601 D1 1.04629 -0.00020 -0.00176 0.00073 -0.00103 1.04526 D2 -3.08575 -0.00016 -0.00030 -0.00090 -0.00120 -3.08695 D3 -0.98796 0.00044 0.00095 0.00188 0.00283 -0.98514 D4 -1.05598 -0.00023 -0.00200 0.00079 -0.00120 -1.05718 D5 1.09517 -0.00020 -0.00053 -0.00084 -0.00138 1.09380 D6 -3.09023 0.00041 0.00071 0.00194 0.00265 -3.08758 D7 3.14017 -0.00024 -0.00180 0.00038 -0.00142 3.13875 D8 -0.99186 -0.00020 -0.00034 -0.00125 -0.00159 -0.99345 D9 1.10592 0.00040 0.00091 0.00153 0.00244 1.10836 D10 1.15680 0.00002 -0.00195 0.00685 0.00490 1.16170 D11 -0.83689 -0.00027 -0.00466 0.00857 0.00391 -0.83298 D12 -2.99247 0.00017 -0.00267 0.01284 0.01017 -2.98229 D13 -0.97275 -0.00008 -0.00466 0.00784 0.00318 -0.96957 D14 -2.96645 -0.00036 -0.00738 0.00957 0.00219 -2.96425 D15 1.16116 0.00008 -0.00538 0.01384 0.00846 1.16962 D16 -3.06338 0.00021 -0.00225 0.00832 0.00607 -3.05731 D17 1.22611 -0.00007 -0.00496 0.01005 0.00508 1.23120 D18 -0.92946 0.00037 -0.00297 0.01432 0.01135 -0.91812 D19 -1.08097 0.00009 0.00380 0.00225 0.00605 -1.07492 D20 3.08657 0.00014 0.00440 0.00185 0.00625 3.09282 D21 1.00028 0.00016 0.00412 0.00242 0.00654 1.00682 D22 1.04190 0.00047 0.00619 0.00131 0.00749 1.04940 D23 -1.07375 0.00052 0.00679 0.00091 0.00770 -1.06605 D24 3.12315 0.00053 0.00651 0.00148 0.00799 3.13114 D25 3.10503 -0.00057 0.00199 -0.00112 0.00087 3.10591 D26 0.98938 -0.00051 0.00259 -0.00151 0.00107 0.99046 D27 -1.09690 -0.00050 0.00231 -0.00094 0.00137 -1.09554 D28 -1.01831 -0.00010 -0.00019 -0.00412 -0.00432 -1.02263 D29 -3.07971 -0.00030 -0.00014 -0.00415 -0.00430 -3.08400 D30 1.08450 0.00026 0.00220 -0.00219 0.00002 1.08452 D31 -0.60604 -0.00005 -0.01923 -0.01188 -0.03111 -0.63715 D32 -2.64134 -0.00043 -0.02095 -0.01250 -0.03344 -2.67478 D33 1.52793 -0.00084 -0.02292 -0.01642 -0.03933 1.48860 D34 1.50904 0.00009 -0.01934 -0.00701 -0.02636 1.48268 D35 -0.52625 -0.00029 -0.02106 -0.00763 -0.02869 -0.55495 D36 -2.64017 -0.00069 -0.02303 -0.01155 -0.03458 -2.67475 D37 -2.75698 0.00058 -0.01674 -0.00730 -0.02405 -2.78102 D38 1.49091 0.00020 -0.01846 -0.00792 -0.02638 1.46453 D39 -0.62301 -0.00020 -0.02043 -0.01184 -0.03226 -0.65527 D40 -3.04530 0.00038 0.00026 0.00695 0.00721 -3.03809 D41 -0.86457 0.00017 0.00321 -0.00015 0.00305 -0.86151 D42 1.19856 0.00018 0.00140 0.00289 0.00428 1.20284 D43 -0.87999 -0.00007 -0.00247 0.00285 0.00039 -0.87960 D44 1.30075 -0.00028 0.00048 -0.00425 -0.00377 1.29697 D45 -2.91931 -0.00027 -0.00134 -0.00121 -0.00254 -2.92186 D46 1.11095 0.00012 -0.00083 0.00212 0.00129 1.11224 D47 -2.99150 -0.00009 0.00211 -0.00499 -0.00288 -2.99438 D48 -0.92838 -0.00008 0.00030 -0.00194 -0.00164 -0.93002 D49 -3.07650 0.00013 -0.00048 0.00318 0.00271 -3.07379 D50 1.10972 -0.00003 0.00022 0.00058 0.00081 1.11053 D51 -0.95815 -0.00003 -0.00151 0.00397 0.00246 -0.95569 Item Value Threshold Converged? Maximum Force 0.003121 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.094061 0.001800 NO RMS Displacement 0.025930 0.001200 NO Predicted change in Energy=-7.859129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.718345 -2.151621 -0.785830 2 6 0 -2.364266 -1.290350 -0.621310 3 1 0 -2.787719 -0.984089 -1.578112 4 1 0 -3.189385 -1.595422 0.025651 5 6 0 -1.573027 -0.151775 0.017286 6 6 0 -0.422527 0.249240 -0.911878 7 1 0 -0.869052 0.680591 -1.808917 8 1 0 0.092464 -0.657933 -1.232593 9 6 0 0.605487 1.228619 -0.338603 10 1 0 0.124883 1.963585 0.307258 11 1 0 1.062154 1.793436 -1.152901 12 6 0 1.713847 0.577946 0.460394 13 1 0 2.360358 1.316024 0.933524 14 1 0 1.336045 -0.120603 1.201199 15 6 0 -2.499896 1.024949 0.317026 16 1 0 -2.943195 1.415640 -0.599081 17 1 0 -1.968016 1.831634 0.818050 18 1 0 -3.313449 0.705937 0.971190 19 8 0 -0.973201 -0.608332 1.231948 20 1 0 -1.663866 -0.916611 1.819009 21 8 0 2.540015 -0.170996 -0.468207 22 8 0 3.477283 -0.834295 0.138168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089067 0.000000 3 H 1.770424 1.090219 0.000000 4 H 1.769694 1.091993 1.762703 0.000000 5 C 2.159976 1.526505 2.171063 2.167210 0.000000 6 C 2.731147 2.495019 2.749382 3.455031 1.532256 7 H 3.128807 2.744210 2.550630 3.732268 2.126836 8 H 2.389505 2.609433 2.919112 3.637664 2.142954 9 C 4.126285 3.904429 4.236307 4.744359 2.603472 10 H 4.639747 4.200738 4.552653 4.871366 2.727954 11 H 4.840391 4.640332 4.766232 5.563176 3.478126 12 C 4.558898 4.614285 5.182620 5.380912 3.395936 13 H 5.622860 5.615405 6.172643 6.332488 4.297144 14 H 4.171645 4.287441 5.047337 4.902705 3.140911 15 C 3.452204 2.501896 2.776801 2.725186 1.527616 16 H 3.776306 2.767316 2.596415 3.085028 2.171188 17 H 4.301289 3.460572 3.787057 3.723487 2.175121 18 H 3.714447 2.724366 3.103469 2.491123 2.162099 19 O 2.647340 2.415528 3.366022 2.709422 1.429559 20 H 2.883298 2.566204 3.578831 2.450332 1.959447 21 O 4.707164 5.032730 5.502523 5.924434 4.141641 22 O 5.439087 5.908341 6.497561 6.710919 5.097654 6 7 8 9 10 6 C 0.000000 7 H 1.090930 0.000000 8 H 1.091346 1.745940 0.000000 9 C 1.531221 2.153235 2.149764 0.000000 10 H 2.173690 2.666867 3.040485 1.090088 0.000000 11 H 2.155669 2.323432 2.637396 1.091166 1.743414 12 C 2.560327 3.439721 2.649997 1.513352 2.113824 13 H 3.505422 4.284139 3.705659 2.169221 2.410164 14 H 2.773888 3.816434 2.785420 2.173731 2.570969 15 C 2.535230 2.701457 3.457418 3.180367 2.787579 16 H 2.795013 2.511189 3.730451 3.563140 3.245736 17 H 2.808053 3.071414 3.827357 2.885202 2.158367 18 H 3.480222 3.701988 4.279842 4.164951 3.720835 19 O 2.373744 3.304396 2.685529 2.886742 2.945437 20 H 3.218365 4.042850 3.530423 3.795690 3.712215 21 O 3.024913 3.760910 2.609962 2.391259 3.315214 22 O 4.181526 4.997664 3.656103 3.567932 4.369818 11 12 13 14 15 11 H 0.000000 12 C 2.122461 0.000000 13 H 2.503283 1.089306 0.000000 14 H 3.046366 1.086047 1.784591 0.000000 15 C 3.929308 4.239811 4.907837 4.099817 0.000000 16 H 4.061067 4.848945 5.521456 4.890087 1.090140 17 H 3.614974 3.905864 4.360506 3.856793 1.088422 18 H 4.984006 5.054800 5.706638 4.727988 1.091589 19 O 3.949515 3.036903 3.860676 2.360391 2.415675 20 H 4.858785 3.935541 4.686483 3.164614 2.593175 21 O 2.551837 1.451126 2.051427 2.058883 5.239044 22 O 3.795349 2.282096 2.550291 2.494853 6.262224 16 17 18 19 20 16 H 0.000000 17 H 1.769827 0.000000 18 H 1.762531 1.760919 0.000000 19 O 3.366008 2.667284 2.696676 0.000000 20 H 3.594891 2.940625 2.464262 0.957442 0.000000 21 O 5.709653 5.097777 6.091299 3.927401 4.843544 22 O 6.843120 6.100877 7.012866 4.588488 5.409567 21 22 21 O 0.000000 22 O 1.298509 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.704424 -2.167618 -0.764058 2 6 0 -2.352863 -1.305345 -0.615461 3 1 0 -2.770289 -1.012629 -1.579126 4 1 0 -3.181868 -1.603173 0.029905 5 6 0 -1.567861 -0.156970 0.013208 6 6 0 -0.411717 0.233584 -0.913402 7 1 0 -0.852828 0.652137 -1.819142 8 1 0 0.106934 -0.676900 -1.218453 9 6 0 0.610760 1.222315 -0.346311 10 1 0 0.124562 1.965012 0.286385 11 1 0 1.072036 1.776990 -1.164970 12 6 0 1.714717 0.584296 0.468824 13 1 0 2.356778 1.329749 0.936419 14 1 0 1.333023 -0.104944 1.216323 15 6 0 -2.498679 1.022048 0.290884 16 1 0 -2.936368 1.399695 -0.633355 17 1 0 -1.971549 1.836276 0.784675 18 1 0 -3.316146 0.710398 0.943717 19 8 0 -0.975576 -0.596216 1.237912 20 1 0 -1.669717 -0.897818 1.824341 21 8 0 2.548419 -0.175556 -0.444046 22 8 0 3.482621 -0.829070 0.177495 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1085326 0.7824247 0.7441778 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 491.7782002341 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 = 491.7636964319 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007846 -0.001922 -0.000984 Ang= -0.93 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) = -462.044416486 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000159000 -0.000177654 -0.000019467 2 6 -0.000042538 0.000080718 0.000051551 3 1 -0.000066840 0.000098426 -0.000207252 4 1 -0.000157576 -0.000041509 0.000141947 5 6 -0.000044935 -0.000035433 0.000250032 6 6 0.000270162 -0.000117554 -0.000114070 7 1 -0.000064083 0.000131519 -0.000136926 8 1 0.000178152 -0.000177359 -0.000124808 9 6 -0.000034847 -0.000180155 -0.000128168 10 1 -0.000105896 0.000151683 0.000307935 11 1 0.000019901 0.000068192 -0.000235188 12 6 0.000326850 -0.000322165 0.000290507 13 1 0.000160723 0.000263826 0.000216535 14 1 -0.000069236 -0.000025986 0.000219894 15 6 -0.000029350 -0.000063080 -0.000059268 16 1 -0.000077951 0.000048273 -0.000191206 17 1 0.000252665 0.000215125 0.000080759 18 1 -0.000173016 -0.000077398 0.000163273 19 8 0.000346997 0.000076025 -0.000305327 20 1 -0.000485149 -0.000151511 0.000327363 21 8 -0.000914180 0.000607536 -0.001361494 22 8 0.000551149 -0.000371520 0.000833377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361494 RMS 0.000306482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042002 RMS 0.000199666 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.91D-05 DEPred=-7.86D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 5.0454D-01 2.9745D-01 Trust test= 8.79D-01 RLast= 9.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00239 0.00275 0.00285 0.00330 0.00466 Eigenvalues --- 0.00778 0.01088 0.03204 0.03649 0.04375 Eigenvalues --- 0.04692 0.04826 0.05260 0.05396 0.05413 Eigenvalues --- 0.05509 0.05566 0.05574 0.06341 0.06806 Eigenvalues --- 0.08663 0.08928 0.11279 0.12472 0.12606 Eigenvalues --- 0.13503 0.15609 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16260 0.16688 Eigenvalues --- 0.21892 0.22403 0.24859 0.27206 0.28326 Eigenvalues --- 0.28767 0.28877 0.29924 0.32870 0.34001 Eigenvalues --- 0.34044 0.34061 0.34108 0.34123 0.34173 Eigenvalues --- 0.34187 0.34265 0.34343 0.34386 0.34715 Eigenvalues --- 0.35471 0.37303 0.38678 0.54233 0.55557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.22135037D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70317 0.16418 0.13266 Iteration 1 RMS(Cart)= 0.00926355 RMS(Int)= 0.00002182 Iteration 2 RMS(Cart)= 0.00004527 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00024 0.00000 0.00064 0.00063 2.05867 R2 2.06022 0.00023 0.00005 0.00058 0.00063 2.06084 R3 2.06357 0.00022 0.00000 0.00058 0.00058 2.06415 R4 2.88468 0.00010 -0.00104 0.00177 0.00073 2.88540 R5 2.89554 0.00039 -0.00050 0.00143 0.00093 2.89648 R6 2.88678 0.00011 -0.00101 0.00168 0.00067 2.88745 R7 2.70148 -0.00001 0.00079 -0.00061 0.00018 2.70166 R8 2.06156 0.00019 0.00007 0.00045 0.00052 2.06208 R9 2.06234 0.00027 -0.00005 0.00075 0.00070 2.06304 R10 2.89359 0.00013 -0.00050 0.00099 0.00049 2.89408 R11 2.05997 0.00033 0.00012 0.00070 0.00082 2.06079 R12 2.06201 0.00022 -0.00005 0.00069 0.00064 2.06264 R13 2.85982 0.00008 -0.00050 0.00082 0.00031 2.86014 R14 2.05849 0.00037 -0.00013 0.00104 0.00091 2.05940 R15 2.05233 0.00019 -0.00032 0.00101 0.00069 2.05302 R16 2.74223 0.00001 0.00121 -0.00104 0.00017 2.74240 R17 2.06007 0.00021 0.00006 0.00051 0.00057 2.06063 R18 2.05682 0.00032 0.00001 0.00082 0.00083 2.05764 R19 2.06281 0.00025 -0.00002 0.00068 0.00066 2.06346 R20 1.80930 0.00060 0.00014 0.00085 0.00099 1.81029 R21 2.45383 0.00098 0.00171 -0.00033 0.00138 2.45521 A1 1.89647 0.00003 0.00027 -0.00022 0.00006 1.89652 A2 1.89306 0.00002 0.00028 -0.00027 0.00001 1.89307 A3 1.92371 -0.00002 -0.00013 0.00008 -0.00005 1.92366 A4 1.88068 0.00004 0.00022 -0.00014 0.00007 1.88076 A5 1.93793 -0.00004 -0.00036 0.00032 -0.00003 1.93790 A6 1.93070 -0.00002 -0.00026 0.00021 -0.00005 1.93065 A7 1.90786 0.00007 0.00005 0.00057 0.00061 1.90847 A8 1.91998 0.00007 0.00010 0.00010 0.00021 1.92019 A9 1.91212 -0.00009 -0.00062 0.00089 0.00027 1.91239 A10 1.95299 -0.00020 0.00035 -0.00160 -0.00125 1.95175 A11 1.85853 0.00015 0.00047 -0.00024 0.00022 1.85875 A12 1.91121 0.00000 -0.00037 0.00032 -0.00005 1.91116 A13 1.87002 -0.00003 -0.00061 -0.00015 -0.00076 1.86926 A14 1.89122 0.00017 0.00044 0.00140 0.00184 1.89307 A15 2.03137 -0.00012 0.00056 -0.00195 -0.00139 2.02998 A16 1.85477 -0.00001 0.00061 -0.00046 0.00015 1.85492 A17 1.90683 -0.00005 -0.00131 0.00032 -0.00099 1.90585 A18 1.90168 0.00004 0.00032 0.00092 0.00124 1.90293 A19 1.93592 -0.00002 0.00030 -0.00014 0.00016 1.93608 A20 1.90992 -0.00016 -0.00109 0.00064 -0.00045 1.90947 A21 1.99804 0.00026 0.00060 -0.00037 0.00023 1.99828 A22 1.85216 0.00008 0.00030 0.00017 0.00047 1.85264 A23 1.87546 -0.00012 0.00040 -0.00108 -0.00068 1.87478 A24 1.88604 -0.00005 -0.00053 0.00083 0.00030 1.88633 A25 1.95268 0.00008 0.00016 0.00000 0.00015 1.95284 A26 1.96265 0.00011 0.00062 -0.00042 0.00021 1.96286 A27 1.87656 -0.00056 -0.00149 -0.00026 -0.00175 1.87481 A28 1.92411 -0.00010 0.00121 -0.00169 -0.00048 1.92363 A29 1.86475 0.00022 -0.00035 0.00119 0.00084 1.86559 A30 1.87820 0.00025 -0.00031 0.00138 0.00107 1.87927 A31 1.93682 -0.00002 -0.00036 0.00033 -0.00003 1.93679 A32 1.94414 -0.00013 -0.00026 -0.00045 -0.00071 1.94344 A33 1.92268 0.00003 -0.00020 0.00052 0.00032 1.92300 A34 1.89645 0.00005 0.00022 -0.00030 -0.00008 1.89638 A35 1.88102 0.00002 0.00026 -0.00007 0.00018 1.88120 A36 1.88067 0.00007 0.00038 -0.00003 0.00035 1.88102 A37 1.89773 -0.00013 -0.00180 0.00152 -0.00027 1.89745 A38 1.95601 -0.00104 -0.00293 0.00018 -0.00276 1.95325 D1 1.04526 0.00011 -0.00029 0.00191 0.00163 1.04689 D2 -3.08695 -0.00004 0.00026 0.00035 0.00061 -3.08634 D3 -0.98514 -0.00006 -0.00052 0.00138 0.00085 -0.98428 D4 -1.05718 0.00011 -0.00031 0.00192 0.00161 -1.05557 D5 1.09380 -0.00004 0.00023 0.00036 0.00059 1.09439 D6 -3.08758 -0.00006 -0.00055 0.00139 0.00084 -3.08674 D7 3.13875 0.00011 -0.00018 0.00176 0.00157 3.14033 D8 -0.99345 -0.00004 0.00036 0.00020 0.00056 -0.99290 D9 1.10836 -0.00006 -0.00042 0.00122 0.00080 1.10916 D10 1.16170 0.00003 -0.00211 -0.00752 -0.00962 1.15207 D11 -0.83298 -0.00002 -0.00272 -0.00759 -0.01031 -0.84330 D12 -2.98229 -0.00013 -0.00391 -0.00854 -0.01245 -2.99475 D13 -0.96957 0.00003 -0.00251 -0.00698 -0.00948 -0.97906 D14 -2.96425 -0.00003 -0.00312 -0.00705 -0.01017 -2.97442 D15 1.16962 -0.00014 -0.00431 -0.00800 -0.01231 1.15731 D16 -3.05731 0.00005 -0.00256 -0.00630 -0.00886 -3.06617 D17 1.23120 -0.00001 -0.00317 -0.00638 -0.00955 1.22165 D18 -0.91812 -0.00012 -0.00436 -0.00733 -0.01169 -0.92980 D19 -1.07492 -0.00003 -0.00052 0.00662 0.00609 -1.06883 D20 3.09282 0.00001 -0.00038 0.00708 0.00670 3.09952 D21 1.00682 0.00000 -0.00056 0.00707 0.00651 1.01333 D22 1.04940 -0.00002 -0.00015 0.00633 0.00617 1.05557 D23 -1.06605 0.00002 -0.00001 0.00679 0.00678 -1.05927 D24 3.13114 0.00001 -0.00019 0.00678 0.00659 3.13773 D25 3.10591 0.00004 0.00041 0.00525 0.00566 3.11157 D26 0.99046 0.00009 0.00055 0.00572 0.00626 0.99672 D27 -1.09554 0.00007 0.00037 0.00570 0.00607 -1.08946 D28 -1.02263 0.00002 0.00122 -0.00233 -0.00111 -1.02374 D29 -3.08400 -0.00011 0.00123 -0.00333 -0.00211 -3.08611 D30 1.08452 0.00004 0.00073 -0.00145 -0.00072 1.08380 D31 -0.63715 0.00015 0.00279 0.01031 0.01310 -0.62405 D32 -2.67478 0.00017 0.00291 0.00980 0.01271 -2.66208 D33 1.48860 0.00017 0.00400 0.00850 0.01250 1.50109 D34 1.48268 0.00000 0.00135 0.00898 0.01033 1.49301 D35 -0.55495 0.00001 0.00147 0.00847 0.00993 -0.54501 D36 -2.67475 0.00002 0.00255 0.00717 0.00972 -2.66503 D37 -2.78102 -0.00002 0.00153 0.00912 0.01065 -2.77037 D38 1.46453 -0.00001 0.00165 0.00861 0.01026 1.47479 D39 -0.65527 0.00000 0.00274 0.00731 0.01005 -0.64523 D40 -3.03809 -0.00006 -0.00205 0.00186 -0.00019 -3.03828 D41 -0.86151 -0.00004 0.00017 -0.00072 -0.00055 -0.86206 D42 1.20284 -0.00003 -0.00080 0.00058 -0.00023 1.20262 D43 -0.87960 0.00000 -0.00094 0.00060 -0.00034 -0.87994 D44 1.29697 0.00002 0.00128 -0.00197 -0.00070 1.29628 D45 -2.92186 0.00003 0.00031 -0.00068 -0.00037 -2.92223 D46 1.11224 0.00001 -0.00066 0.00067 0.00001 1.11225 D47 -2.99438 0.00003 0.00156 -0.00190 -0.00034 -2.99472 D48 -0.93002 0.00004 0.00059 -0.00061 -0.00002 -0.93004 D49 -3.07379 0.00001 -0.00096 0.00286 0.00190 -3.07189 D50 1.11053 0.00009 -0.00016 0.00236 0.00220 1.11273 D51 -0.95569 -0.00004 -0.00124 0.00300 0.00176 -0.95392 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.028902 0.001800 NO RMS Displacement 0.009265 0.001200 NO Predicted change in Energy=-1.143827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.731277 -2.154868 -0.787418 2 6 0 -2.372014 -1.289110 -0.623969 3 1 0 -2.790944 -0.979172 -1.581955 4 1 0 -3.201097 -1.589113 0.020809 5 6 0 -1.574575 -0.156098 0.017723 6 6 0 -0.419644 0.240110 -0.908817 7 1 0 -0.863103 0.666668 -1.809997 8 1 0 0.098620 -0.667899 -1.223081 9 6 0 0.602851 1.225733 -0.335682 10 1 0 0.118456 1.956296 0.313072 11 1 0 1.053833 1.795113 -1.150422 12 6 0 1.717390 0.581600 0.460330 13 1 0 2.360047 1.323703 0.933527 14 1 0 1.345970 -0.120617 1.201430 15 6 0 -2.494369 1.026785 0.316824 16 1 0 -2.937968 1.417620 -0.599435 17 1 0 -1.955754 1.831969 0.814002 18 1 0 -3.308137 0.714303 0.974443 19 8 0 -0.979977 -0.617585 1.233205 20 1 0 -1.674355 -0.921237 1.819152 21 8 0 2.545461 -0.159626 -0.472897 22 8 0 3.487178 -0.819001 0.132426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089401 0.000000 3 H 1.771000 1.090551 0.000000 4 H 1.770220 1.092300 1.763266 0.000000 5 C 2.160529 1.526890 2.171629 2.167744 0.000000 6 C 2.733320 2.496277 2.750059 3.456406 1.532750 7 H 3.124173 2.740173 2.545067 3.729158 2.126899 8 H 2.397791 2.617035 2.928355 3.644727 2.145022 9 C 4.132878 3.906068 4.234696 4.745574 2.602986 10 H 4.640502 4.196802 4.546725 4.865673 2.723196 11 H 4.846747 4.639613 4.760796 5.561402 3.475675 12 C 4.575853 4.625850 5.189605 5.394135 3.402518 13 H 5.639241 5.625388 6.177668 6.343806 4.302297 14 H 4.190840 4.303587 5.059487 4.922009 3.151509 15 C 3.453197 2.502685 2.777981 2.725805 1.527971 16 H 3.775461 2.765374 2.594528 3.081296 2.171708 17 H 4.302302 3.461527 3.786907 3.726102 2.175263 18 H 3.717900 2.728536 3.109746 2.495316 2.162903 19 O 2.647755 2.416156 3.366819 2.710562 1.429655 20 H 2.884319 2.567275 3.580175 2.451742 1.959730 21 O 4.729736 5.047784 5.511704 5.942231 4.149147 22 O 5.464698 5.926489 6.509959 6.733391 5.106265 6 7 8 9 10 6 C 0.000000 7 H 1.091208 0.000000 8 H 1.091715 1.746554 0.000000 9 C 1.531481 2.152947 2.151179 0.000000 10 H 2.174364 2.670959 3.040816 1.090524 0.000000 11 H 2.155815 2.320144 2.642752 1.091503 1.744341 12 C 2.560877 3.438105 2.648686 1.513518 2.113779 13 H 3.506435 4.283376 3.705602 2.169845 2.410367 14 H 2.775006 3.816873 2.780945 2.174304 2.570903 15 C 2.534864 2.704456 3.459315 3.171454 2.773240 16 H 2.797178 2.516834 3.736201 3.555810 3.234898 17 H 2.803882 3.072000 3.823546 2.869801 2.137460 18 H 3.480649 3.705883 4.283175 4.156178 3.704254 19 O 2.374420 3.305155 2.683141 2.892158 2.945856 20 H 3.219447 4.043550 3.530270 3.799798 3.709804 21 O 3.023519 3.753520 2.609243 2.389933 3.314397 22 O 4.179613 4.990507 3.652746 3.566427 4.368432 11 12 13 14 15 11 H 0.000000 12 C 2.123074 0.000000 13 H 2.504250 1.089789 0.000000 14 H 3.047388 1.086412 1.784988 0.000000 15 C 3.915722 4.237652 4.902432 4.104543 0.000000 16 H 4.047290 4.847101 5.516136 4.895040 1.090441 17 H 3.594153 3.896215 4.347270 3.855396 1.088859 18 H 4.970913 5.053497 5.700995 4.733849 1.091937 19 O 3.954639 3.051421 3.874812 2.378659 2.416008 20 H 4.862092 3.950804 4.701115 3.185112 2.593107 21 O 2.550490 1.451217 2.052479 2.060017 5.237473 22 O 3.794794 2.280648 2.550170 2.493046 6.262574 16 17 18 19 20 16 H 0.000000 17 H 1.770376 0.000000 18 H 1.763171 1.761777 0.000000 19 O 3.366654 2.669867 2.694663 0.000000 20 H 3.593958 2.944428 2.461252 0.957966 0.000000 21 O 5.707163 5.087583 6.092877 3.943251 4.862139 22 O 6.842558 6.092430 7.016859 4.605188 5.431107 21 22 21 O 0.000000 22 O 1.299239 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.724792 -2.169578 -0.756706 2 6 0 -2.365266 -1.300028 -0.613630 3 1 0 -2.776390 -1.006605 -1.580161 4 1 0 -3.199726 -1.587148 0.030076 5 6 0 -1.570775 -0.156984 0.013769 6 6 0 -0.408177 0.220775 -0.910885 7 1 0 -0.844059 0.631853 -1.822891 8 1 0 0.110900 -0.693524 -1.204925 9 6 0 0.611631 1.214873 -0.347685 10 1 0 0.123584 1.957680 0.284209 11 1 0 1.069751 1.768884 -1.169011 12 6 0 1.718998 0.583317 0.468166 13 1 0 2.359320 1.332745 0.932907 14 1 0 1.340769 -0.104953 1.218845 15 6 0 -2.490783 1.032506 0.284681 16 1 0 -2.926753 1.407598 -0.641763 17 1 0 -1.954574 1.845599 0.771480 18 1 0 -3.310046 0.733114 0.941566 19 8 0 -0.986200 -0.597605 1.241791 20 1 0 -1.685519 -0.889638 1.827768 21 8 0 2.552850 -0.175779 -0.445341 22 8 0 3.488820 -0.825712 0.178814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1136143 0.7799695 0.7423209 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 491.5335669193 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 = 491.5190703488 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001681 0.000167 0.000839 Ang= 0.22 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) = -462.044423453 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039405 -0.000006717 0.000006612 2 6 0.000025832 0.000078765 0.000041650 3 1 0.000013875 0.000031306 0.000000608 4 1 0.000006569 0.000006484 0.000029559 5 6 -0.000035744 -0.000007750 0.000110055 6 6 -0.000006159 0.000013883 -0.000045322 7 1 -0.000010587 0.000008673 -0.000013480 8 1 -0.000033084 -0.000026476 0.000041458 9 6 0.000034641 0.000043061 -0.000028020 10 1 0.000108717 -0.000029850 -0.000005774 11 1 0.000005392 -0.000004417 0.000029441 12 6 0.000023339 -0.000069621 -0.000050254 13 1 0.000016681 0.000010705 0.000029426 14 1 -0.000081430 -0.000042455 0.000052272 15 6 -0.000068171 -0.000044316 -0.000010744 16 1 0.000013685 -0.000007987 -0.000031105 17 1 -0.000083603 -0.000029291 0.000015710 18 1 -0.000001632 -0.000033288 -0.000003920 19 8 0.000165148 0.000036675 -0.000178222 20 1 -0.000076450 0.000029766 0.000014195 21 8 -0.000403012 0.000300798 -0.000288350 22 8 0.000346589 -0.000257947 0.000284206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403012 RMS 0.000107153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512490 RMS 0.000084525 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.97D-06 DEPred=-1.14D-05 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 5.0454D-01 1.5119D-01 Trust test= 6.09D-01 RLast= 5.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00238 0.00285 0.00303 0.00438 0.00468 Eigenvalues --- 0.00769 0.01074 0.03361 0.03785 0.04425 Eigenvalues --- 0.04692 0.04825 0.05240 0.05399 0.05435 Eigenvalues --- 0.05510 0.05567 0.05577 0.06616 0.06861 Eigenvalues --- 0.08661 0.08933 0.11246 0.12334 0.12597 Eigenvalues --- 0.13473 0.15886 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16208 0.16350 0.16999 Eigenvalues --- 0.21472 0.23161 0.24242 0.25808 0.28390 Eigenvalues --- 0.28770 0.29189 0.30045 0.32677 0.33104 Eigenvalues --- 0.34015 0.34052 0.34074 0.34118 0.34149 Eigenvalues --- 0.34183 0.34230 0.34294 0.34347 0.34597 Eigenvalues --- 0.35529 0.37196 0.39190 0.52672 0.56136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.86076036D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63456 0.28793 0.01645 0.06107 Iteration 1 RMS(Cart)= 0.00845466 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 0.00003 -0.00020 0.00046 0.00026 2.05893 R2 2.06084 0.00000 -0.00018 0.00038 0.00020 2.06104 R3 2.06415 0.00001 -0.00019 0.00040 0.00021 2.06436 R4 2.88540 -0.00016 -0.00058 0.00046 -0.00012 2.88529 R5 2.89648 -0.00001 -0.00060 0.00102 0.00041 2.89689 R6 2.88745 -0.00001 -0.00057 0.00078 0.00021 2.88765 R7 2.70166 -0.00012 0.00025 -0.00049 -0.00024 2.70142 R8 2.06208 0.00002 -0.00014 0.00034 0.00020 2.06228 R9 2.06304 -0.00001 -0.00025 0.00047 0.00022 2.06326 R10 2.89408 0.00001 -0.00038 0.00060 0.00022 2.89430 R11 2.06079 -0.00007 -0.00022 0.00036 0.00013 2.06093 R12 2.06264 -0.00002 -0.00022 0.00038 0.00016 2.06280 R13 2.86014 -0.00004 -0.00032 0.00036 0.00005 2.86018 R14 2.05940 0.00003 -0.00035 0.00072 0.00037 2.05977 R15 2.05302 0.00009 -0.00030 0.00066 0.00036 2.05339 R16 2.74240 -0.00005 0.00040 -0.00055 -0.00015 2.74225 R17 2.06063 0.00002 -0.00016 0.00037 0.00021 2.06084 R18 2.05764 -0.00006 -0.00026 0.00042 0.00016 2.05781 R19 2.06346 0.00001 -0.00022 0.00046 0.00023 2.06369 R20 1.81029 0.00005 -0.00027 0.00065 0.00038 1.81067 R21 2.45521 0.00051 0.00018 0.00068 0.00086 2.45606 A1 1.89652 0.00003 0.00007 0.00007 0.00014 1.89667 A2 1.89307 0.00003 0.00009 -0.00001 0.00008 1.89314 A3 1.92366 -0.00003 -0.00002 -0.00015 -0.00017 1.92349 A4 1.88076 0.00004 0.00004 0.00016 0.00021 1.88096 A5 1.93790 -0.00003 -0.00009 -0.00004 -0.00014 1.93776 A6 1.93065 -0.00003 -0.00008 -0.00002 -0.00010 1.93055 A7 1.90847 -0.00003 -0.00014 0.00003 -0.00011 1.90836 A8 1.92019 -0.00016 0.00006 -0.00062 -0.00055 1.91964 A9 1.91239 0.00007 -0.00021 0.00015 -0.00006 1.91233 A10 1.95175 0.00021 0.00053 0.00015 0.00067 1.95242 A11 1.85875 -0.00014 -0.00017 -0.00014 -0.00031 1.85845 A12 1.91116 0.00004 -0.00009 0.00045 0.00036 1.91152 A13 1.86926 0.00002 0.00023 0.00017 0.00041 1.86967 A14 1.89307 -0.00008 -0.00057 0.00016 -0.00041 1.89266 A15 2.02998 0.00003 0.00039 -0.00060 -0.00020 2.02978 A16 1.85492 0.00001 0.00021 -0.00011 0.00011 1.85503 A17 1.90585 0.00006 0.00005 0.00057 0.00062 1.90647 A18 1.90293 -0.00005 -0.00032 -0.00016 -0.00048 1.90244 A19 1.93608 0.00015 0.00001 0.00054 0.00055 1.93663 A20 1.90947 0.00008 -0.00009 0.00027 0.00019 1.90965 A21 1.99828 -0.00029 -0.00004 -0.00066 -0.00070 1.99758 A22 1.85264 -0.00005 -0.00001 0.00024 0.00023 1.85286 A23 1.87478 0.00001 0.00024 -0.00080 -0.00057 1.87421 A24 1.88633 0.00011 -0.00011 0.00047 0.00036 1.88669 A25 1.95284 0.00003 0.00003 0.00018 0.00021 1.95304 A26 1.96286 -0.00007 0.00013 -0.00047 -0.00034 1.96252 A27 1.87481 -0.00001 0.00004 -0.00060 -0.00056 1.87425 A28 1.92363 0.00001 0.00059 -0.00078 -0.00019 1.92344 A29 1.86559 0.00000 -0.00038 0.00078 0.00041 1.86600 A30 1.87927 0.00003 -0.00048 0.00101 0.00052 1.87980 A31 1.93679 -0.00005 -0.00010 -0.00008 -0.00019 1.93660 A32 1.94344 0.00010 0.00013 0.00010 0.00023 1.94366 A33 1.92300 -0.00006 -0.00018 -0.00002 -0.00020 1.92281 A34 1.89638 -0.00001 0.00010 0.00000 0.00009 1.89647 A35 1.88120 0.00003 0.00003 0.00003 0.00006 1.88126 A36 1.88102 -0.00002 0.00002 -0.00002 0.00001 1.88103 A37 1.89745 -0.00009 -0.00055 0.00017 -0.00037 1.89708 A38 1.95325 -0.00012 -0.00015 -0.00099 -0.00114 1.95211 D1 1.04689 -0.00010 -0.00079 0.00023 -0.00055 1.04633 D2 -3.08634 0.00005 -0.00018 0.00003 -0.00015 -3.08648 D3 -0.98428 0.00005 -0.00038 0.00030 -0.00009 -0.98437 D4 -1.05557 -0.00010 -0.00080 0.00027 -0.00053 -1.05610 D5 1.09439 0.00005 -0.00019 0.00007 -0.00012 1.09427 D6 -3.08674 0.00005 -0.00040 0.00033 -0.00007 -3.08681 D7 3.14033 -0.00010 -0.00074 0.00011 -0.00064 3.13969 D8 -0.99290 0.00004 -0.00013 -0.00010 -0.00023 -0.99312 D9 1.10916 0.00004 -0.00034 0.00017 -0.00017 1.10899 D10 1.15207 -0.00001 0.00284 0.00781 0.01064 1.16272 D11 -0.84330 0.00000 0.00275 0.00777 0.01051 -0.83278 D12 -2.99475 0.00010 0.00335 0.00828 0.01163 -2.98312 D13 -0.97906 0.00007 0.00250 0.00847 0.01097 -0.96809 D14 -2.97442 0.00008 0.00241 0.00843 0.01084 -2.96359 D15 1.15731 0.00018 0.00301 0.00894 0.01195 1.16926 D16 -3.06617 -0.00002 0.00242 0.00792 0.01034 -3.05583 D17 1.22165 -0.00001 0.00233 0.00788 0.01021 1.23186 D18 -0.92980 0.00009 0.00293 0.00840 0.01133 -0.91847 D19 -1.06883 0.00001 -0.00211 0.00127 -0.00084 -1.06966 D20 3.09952 -0.00002 -0.00225 0.00127 -0.00098 3.09853 D21 1.01333 -0.00001 -0.00225 0.00124 -0.00101 1.01232 D22 1.05557 0.00001 -0.00188 0.00098 -0.00090 1.05467 D23 -1.05927 -0.00002 -0.00203 0.00098 -0.00105 -1.06032 D24 3.13773 -0.00002 -0.00202 0.00095 -0.00107 3.13665 D25 3.11157 0.00000 -0.00183 0.00119 -0.00064 3.11092 D26 0.99672 -0.00003 -0.00197 0.00118 -0.00079 0.99593 D27 -1.08946 -0.00003 -0.00197 0.00115 -0.00081 -1.09028 D28 -1.02374 -0.00001 0.00071 -0.00246 -0.00175 -1.02549 D29 -3.08611 0.00007 0.00108 -0.00250 -0.00142 -3.08753 D30 1.08380 -0.00013 0.00060 -0.00284 -0.00224 1.08156 D31 -0.62405 -0.00003 -0.00534 0.00578 0.00044 -0.62361 D32 -2.66208 -0.00011 -0.00528 0.00500 -0.00028 -2.66235 D33 1.50109 -0.00012 -0.00505 0.00465 -0.00040 1.50069 D34 1.49301 0.00006 -0.00471 0.00603 0.00132 1.49433 D35 -0.54501 -0.00002 -0.00465 0.00526 0.00060 -0.54441 D36 -2.66503 -0.00003 -0.00442 0.00490 0.00048 -2.66455 D37 -2.77037 0.00008 -0.00461 0.00613 0.00152 -2.76885 D38 1.47479 0.00000 -0.00455 0.00536 0.00081 1.47559 D39 -0.64523 0.00000 -0.00432 0.00500 0.00068 -0.64455 D40 -3.03828 0.00001 -0.00045 0.00083 0.00038 -3.03789 D41 -0.86206 0.00000 0.00046 -0.00043 0.00003 -0.86203 D42 1.20262 -0.00001 -0.00003 0.00015 0.00012 1.20273 D43 -0.87994 0.00001 -0.00029 0.00047 0.00018 -0.87976 D44 1.29628 0.00000 0.00062 -0.00079 -0.00017 1.29610 D45 -2.92223 0.00000 0.00013 -0.00021 -0.00008 -2.92231 D46 1.11225 0.00001 -0.00023 0.00058 0.00034 1.11259 D47 -2.99472 0.00000 0.00067 -0.00069 -0.00001 -2.99473 D48 -0.93004 0.00000 0.00018 -0.00010 0.00008 -0.92997 D49 -3.07189 0.00005 -0.00098 0.00283 0.00186 -3.07003 D50 1.11273 0.00001 -0.00083 0.00252 0.00169 1.11442 D51 -0.95392 -0.00002 -0.00107 0.00250 0.00143 -0.95249 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.024759 0.001800 NO RMS Displacement 0.008455 0.001200 NO Predicted change in Energy=-4.109355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.719933 -2.154338 -0.780293 2 6 0 -2.365608 -1.291409 -0.620451 3 1 0 -2.785143 -0.986739 -1.579980 4 1 0 -3.193765 -1.593618 0.024674 5 6 0 -1.574831 -0.152116 0.018207 6 6 0 -0.420458 0.246467 -0.908372 7 1 0 -0.864196 0.677654 -1.807336 8 1 0 0.095898 -0.661264 -1.226961 9 6 0 0.604923 1.227171 -0.331658 10 1 0 0.123508 1.955361 0.322081 11 1 0 1.056166 1.799806 -1.144082 12 6 0 1.718666 0.575820 0.459625 13 1 0 2.363912 1.313632 0.936449 14 1 0 1.345810 -0.129363 1.197463 15 6 0 -2.501818 1.026637 0.311923 16 1 0 -2.945697 1.412132 -0.606589 17 1 0 -1.968856 1.836433 0.807893 18 1 0 -3.315257 0.711365 0.968821 19 8 0 -0.979245 -0.606392 1.235771 20 1 0 -1.673203 -0.910204 1.822458 21 8 0 2.543183 -0.162304 -0.479068 22 8 0 3.482536 -0.829159 0.122695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089537 0.000000 3 H 1.771287 1.090655 0.000000 4 H 1.770468 1.092411 1.763573 0.000000 5 C 2.160451 1.526828 2.171556 2.167699 0.000000 6 C 2.732929 2.496311 2.750198 3.456547 1.532969 7 H 3.131658 2.745932 2.551849 3.733876 2.127470 8 H 2.392912 2.612269 2.920780 3.641120 2.144997 9 C 4.128054 3.905215 4.237010 4.744877 2.603107 10 H 4.637146 4.198283 4.553465 4.867032 2.723628 11 H 4.845031 4.640941 4.765553 5.562664 3.476069 12 C 4.562359 4.618918 5.185160 5.387729 3.401744 13 H 5.625994 5.619478 6.175507 6.338076 4.301776 14 H 4.172628 4.292992 5.051144 4.911946 3.149810 15 C 3.452952 2.502242 2.777275 2.725259 1.528081 16 H 3.775232 2.765110 2.593811 3.081325 2.171754 17 H 4.302388 3.461354 3.786629 3.725463 2.175588 18 H 3.717084 2.727403 3.108210 2.493816 2.162949 19 O 2.647502 2.415950 3.366658 2.710252 1.429529 20 H 2.885197 2.567595 3.580342 2.451772 1.959514 21 O 4.715199 5.038958 5.502978 5.934222 4.147942 22 O 5.444004 5.913267 6.496749 6.720640 5.103554 6 7 8 9 10 6 C 0.000000 7 H 1.091312 0.000000 8 H 1.091832 1.746802 0.000000 9 C 1.531596 2.153579 2.151014 0.000000 10 H 2.174910 2.672547 3.040891 1.090595 0.000000 11 H 2.156117 2.320974 2.643076 1.091587 1.744615 12 C 2.560419 3.438119 2.647324 1.513543 2.113430 13 H 3.506412 4.284098 3.704651 2.170164 2.410119 14 H 2.774075 3.816310 2.779034 2.174238 2.570290 15 C 2.535714 2.700899 3.459090 3.179033 2.784774 16 H 2.797621 2.512747 3.732979 3.566049 3.252314 17 H 2.805547 3.066344 3.826529 2.879951 2.151312 18 H 3.481357 3.703497 4.282704 4.162345 3.713611 19 O 2.374229 3.304922 2.687749 2.885893 2.934872 20 H 3.219424 4.043660 3.534210 3.794529 3.700104 21 O 3.022345 3.752340 2.607203 2.389398 3.313786 22 O 4.177731 4.988947 3.649531 3.565892 4.367652 11 12 13 14 15 11 H 0.000000 12 C 2.123424 0.000000 13 H 2.505030 1.089986 0.000000 14 H 3.047691 1.086605 1.785188 0.000000 15 C 3.921351 4.247062 4.914033 4.113970 0.000000 16 H 4.056365 4.857213 5.530155 4.903860 1.090551 17 H 3.600320 3.912577 4.366088 3.873387 1.088946 18 H 4.975782 5.061427 5.711106 4.741798 1.092060 19 O 3.949226 3.046105 3.866883 2.373795 2.416300 20 H 4.857362 3.945929 4.693480 3.180372 2.592233 21 O 2.550165 1.451137 2.052855 2.060472 5.243213 22 O 3.795189 2.280071 2.550504 2.492076 6.268356 16 17 18 19 20 16 H 0.000000 17 H 1.770595 0.000000 18 H 1.763396 1.761951 0.000000 19 O 3.366848 2.670169 2.695311 0.000000 20 H 3.593433 2.942918 2.460595 0.958165 0.000000 21 O 5.711648 5.099972 6.097623 3.942764 4.861511 22 O 6.846709 6.106763 7.021335 4.603917 5.429310 21 22 21 O 0.000000 22 O 1.299692 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.706704 -2.175209 -0.744792 2 6 0 -2.354373 -1.309711 -0.608675 3 1 0 -2.765388 -1.025289 -1.578056 4 1 0 -3.188148 -1.599227 0.035033 5 6 0 -1.570176 -0.156793 0.013433 6 6 0 -0.407709 0.223538 -0.910695 7 1 0 -0.843558 0.635681 -1.822361 8 1 0 0.112117 -0.690143 -1.205763 9 6 0 0.611749 1.216820 -0.345113 10 1 0 0.123941 1.957954 0.289048 11 1 0 1.069965 1.772928 -1.165080 12 6 0 1.718699 0.582904 0.469519 13 1 0 2.359104 1.330959 0.936814 14 1 0 1.339631 -0.107198 1.218369 15 6 0 -2.500569 1.026990 0.274315 16 1 0 -2.936352 1.393047 -0.655952 17 1 0 -1.972665 1.847313 0.758246 18 1 0 -3.319726 0.724668 0.930195 19 8 0 -0.985360 -0.585308 1.245471 20 1 0 -1.684410 -0.877522 1.832003 21 8 0 2.552186 -0.173758 -0.446211 22 8 0 3.486482 -0.827239 0.177690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1128292 0.7805118 0.7427048 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 491.5685916790 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 = 491.5540940967 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001543 0.000282 -0.000674 Ang= 0.20 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) = -462.044426787 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040018 0.000053958 0.000014963 2 6 0.000004072 -0.000003493 0.000009598 3 1 0.000037273 -0.000006649 0.000049295 4 1 0.000042229 0.000024024 -0.000036635 5 6 -0.000027473 -0.000012211 -0.000008607 6 6 -0.000023503 -0.000012798 -0.000041264 7 1 0.000031950 -0.000037832 0.000043608 8 1 -0.000034194 0.000069865 0.000031640 9 6 -0.000080617 0.000145264 0.000039347 10 1 -0.000031195 -0.000051082 -0.000037460 11 1 -0.000013572 -0.000041634 0.000078214 12 6 -0.000055964 0.000006121 -0.000074881 13 1 -0.000039246 -0.000073495 -0.000064524 14 1 0.000024526 0.000036869 -0.000083235 15 6 0.000042173 0.000002270 0.000002377 16 1 0.000037873 -0.000037211 0.000050479 17 1 -0.000014301 -0.000028576 -0.000040966 18 1 0.000053697 0.000004807 -0.000037636 19 8 -0.000112223 -0.000056829 0.000043999 20 1 0.000089128 0.000071524 -0.000088302 21 8 -0.000051399 0.000089175 0.000155694 22 8 0.000160784 -0.000142069 -0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160784 RMS 0.000059271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263983 RMS 0.000056135 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.33D-06 DEPred=-4.11D-06 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 5.0454D-01 1.0043D-01 Trust test= 8.11D-01 RLast= 3.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00284 0.00298 0.00466 0.00475 Eigenvalues --- 0.00755 0.01048 0.03365 0.03798 0.04396 Eigenvalues --- 0.04692 0.04782 0.05232 0.05398 0.05438 Eigenvalues --- 0.05511 0.05569 0.05576 0.06737 0.06847 Eigenvalues --- 0.08709 0.08941 0.11258 0.12510 0.12699 Eigenvalues --- 0.13423 0.15871 0.15941 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16069 0.16355 0.17953 Eigenvalues --- 0.22587 0.23336 0.23865 0.27254 0.28585 Eigenvalues --- 0.28908 0.29633 0.30302 0.32559 0.34009 Eigenvalues --- 0.34047 0.34066 0.34116 0.34144 0.34182 Eigenvalues --- 0.34227 0.34288 0.34346 0.34558 0.35305 Eigenvalues --- 0.36802 0.38325 0.39176 0.50855 0.56253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.74475812D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84557 0.11037 0.05182 -0.01103 0.00327 Iteration 1 RMS(Cart)= 0.00259095 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 -0.00007 -0.00006 -0.00002 -0.00008 2.05884 R2 2.06104 -0.00006 -0.00005 -0.00004 -0.00009 2.06095 R3 2.06436 -0.00006 -0.00005 -0.00003 -0.00008 2.06428 R4 2.88529 -0.00009 0.00000 -0.00022 -0.00022 2.88507 R5 2.89689 -0.00010 -0.00013 -0.00001 -0.00013 2.89676 R6 2.88765 -0.00012 -0.00005 -0.00019 -0.00024 2.88742 R7 2.70142 -0.00005 0.00004 -0.00030 -0.00027 2.70115 R8 2.06228 -0.00006 -0.00005 -0.00005 -0.00010 2.06218 R9 2.06326 -0.00008 -0.00006 -0.00007 -0.00012 2.06314 R10 2.89430 -0.00008 -0.00006 -0.00008 -0.00014 2.89416 R11 2.06093 -0.00004 -0.00005 -0.00001 -0.00006 2.06087 R12 2.06280 -0.00008 -0.00004 -0.00011 -0.00015 2.06265 R13 2.86018 0.00002 -0.00003 0.00012 0.00009 2.86027 R14 2.05977 -0.00010 -0.00009 -0.00002 -0.00011 2.05966 R15 2.05339 -0.00009 -0.00007 -0.00002 -0.00009 2.05330 R16 2.74225 -0.00001 0.00002 -0.00021 -0.00019 2.74207 R17 2.06084 -0.00007 -0.00005 -0.00007 -0.00012 2.06072 R18 2.05781 -0.00005 -0.00005 0.00000 -0.00005 2.05776 R19 2.06369 -0.00006 -0.00006 -0.00002 -0.00008 2.06362 R20 1.81067 -0.00014 -0.00009 -0.00002 -0.00011 1.81056 R21 2.45606 0.00018 -0.00018 0.00053 0.00035 2.45642 A1 1.89667 0.00001 -0.00003 0.00008 0.00005 1.89672 A2 1.89314 0.00000 -0.00001 0.00005 0.00003 1.89318 A3 1.92349 0.00000 0.00003 -0.00008 -0.00005 1.92344 A4 1.88096 0.00001 -0.00004 0.00014 0.00011 1.88107 A5 1.93776 -0.00002 0.00003 -0.00014 -0.00011 1.93765 A6 1.93055 0.00000 0.00002 -0.00004 -0.00002 1.93052 A7 1.90836 0.00004 0.00001 0.00025 0.00025 1.90862 A8 1.91964 0.00002 0.00010 -0.00012 -0.00001 1.91963 A9 1.91233 -0.00002 0.00003 0.00007 0.00010 1.91242 A10 1.95242 -0.00006 -0.00006 -0.00032 -0.00038 1.95204 A11 1.85845 0.00002 -0.00003 0.00004 0.00002 1.85846 A12 1.91152 0.00001 -0.00005 0.00009 0.00004 1.91156 A13 1.86967 0.00005 0.00002 0.00022 0.00024 1.86990 A14 1.89266 0.00005 -0.00003 0.00018 0.00015 1.89280 A15 2.02978 -0.00016 0.00001 -0.00082 -0.00081 2.02896 A16 1.85503 -0.00003 -0.00001 0.00008 0.00007 1.85510 A17 1.90647 0.00005 -0.00001 0.00040 0.00039 1.90685 A18 1.90244 0.00004 0.00002 0.00002 0.00004 1.90249 A19 1.93663 -0.00003 -0.00010 -0.00012 -0.00023 1.93640 A20 1.90965 0.00006 0.00003 0.00039 0.00042 1.91007 A21 1.99758 -0.00009 0.00005 -0.00064 -0.00059 1.99699 A22 1.85286 -0.00001 -0.00004 0.00027 0.00022 1.85309 A23 1.87421 0.00007 0.00008 0.00007 0.00014 1.87436 A24 1.88669 0.00000 -0.00002 0.00011 0.00009 1.88678 A25 1.95304 -0.00002 -0.00003 0.00007 0.00004 1.95308 A26 1.96252 -0.00005 0.00004 -0.00036 -0.00032 1.96221 A27 1.87425 0.00017 0.00015 0.00039 0.00054 1.87479 A28 1.92344 0.00003 0.00004 -0.00011 -0.00006 1.92337 A29 1.86600 -0.00008 -0.00008 -0.00006 -0.00014 1.86586 A30 1.87980 -0.00006 -0.00012 0.00008 -0.00004 1.87976 A31 1.93660 -0.00002 0.00003 -0.00023 -0.00019 1.93641 A32 1.94366 0.00000 -0.00001 0.00007 0.00006 1.94373 A33 1.92281 -0.00002 0.00002 -0.00010 -0.00008 1.92272 A34 1.89647 0.00001 -0.00001 0.00001 0.00000 1.89647 A35 1.88126 0.00002 -0.00002 0.00010 0.00008 1.88135 A36 1.88103 0.00002 -0.00001 0.00016 0.00014 1.88117 A37 1.89708 -0.00003 0.00007 -0.00019 -0.00012 1.89696 A38 1.95211 0.00026 0.00027 0.00040 0.00067 1.95278 D1 1.04633 0.00003 -0.00001 0.00147 0.00146 1.04779 D2 -3.08648 -0.00001 -0.00002 0.00115 0.00114 -3.08535 D3 -0.98437 0.00000 0.00001 0.00123 0.00124 -0.98313 D4 -1.05610 0.00003 -0.00001 0.00151 0.00150 -1.05461 D5 1.09427 -0.00001 -0.00002 0.00120 0.00118 1.09544 D6 -3.08681 0.00000 0.00000 0.00128 0.00128 -3.08553 D7 3.13969 0.00003 0.00000 0.00145 0.00145 3.14114 D8 -0.99312 -0.00001 0.00000 0.00114 0.00113 -0.99199 D9 1.10899 0.00000 0.00002 0.00122 0.00124 1.11022 D10 1.16272 0.00001 -0.00120 0.00248 0.00128 1.16400 D11 -0.83278 -0.00001 -0.00118 0.00218 0.00101 -0.83178 D12 -2.98312 0.00000 -0.00119 0.00261 0.00142 -2.98170 D13 -0.96809 -0.00001 -0.00129 0.00267 0.00138 -0.96671 D14 -2.96359 -0.00003 -0.00127 0.00237 0.00110 -2.96249 D15 1.16926 -0.00001 -0.00128 0.00280 0.00151 1.17078 D16 -3.05583 0.00001 -0.00118 0.00271 0.00153 -3.05429 D17 1.23186 -0.00001 -0.00116 0.00242 0.00126 1.23312 D18 -0.91847 0.00001 -0.00117 0.00284 0.00167 -0.91680 D19 -1.06966 0.00000 -0.00006 0.00188 0.00182 -1.06785 D20 3.09853 0.00000 -0.00006 0.00197 0.00191 3.10044 D21 1.01232 -0.00001 -0.00005 0.00179 0.00175 1.01407 D22 1.05467 0.00002 -0.00002 0.00189 0.00187 1.05654 D23 -1.06032 0.00002 -0.00002 0.00198 0.00196 -1.05836 D24 3.13665 0.00001 -0.00001 0.00181 0.00180 3.13845 D25 3.11092 0.00000 -0.00013 0.00181 0.00168 3.11261 D26 0.99593 0.00001 -0.00012 0.00190 0.00177 0.99771 D27 -1.09028 0.00000 -0.00011 0.00172 0.00161 -1.08867 D28 -1.02549 -0.00001 0.00028 -0.00195 -0.00166 -1.02715 D29 -3.08753 -0.00005 0.00028 -0.00230 -0.00202 -3.08955 D30 1.08156 0.00001 0.00040 -0.00199 -0.00160 1.07996 D31 -0.62361 0.00001 -0.00104 0.00382 0.00277 -0.62084 D32 -2.66235 0.00000 -0.00095 0.00333 0.00238 -2.65998 D33 1.50069 0.00001 -0.00098 0.00334 0.00236 1.50305 D34 1.49433 -0.00001 -0.00102 0.00383 0.00281 1.49714 D35 -0.54441 -0.00002 -0.00093 0.00335 0.00242 -0.54199 D36 -2.66455 0.00000 -0.00096 0.00336 0.00240 -2.66215 D37 -2.76885 0.00002 -0.00103 0.00416 0.00313 -2.76572 D38 1.47559 0.00001 -0.00093 0.00367 0.00274 1.47833 D39 -0.64455 0.00002 -0.00097 0.00369 0.00272 -0.64183 D40 -3.03789 0.00003 0.00001 0.00087 0.00088 -3.03702 D41 -0.86203 0.00002 0.00007 0.00051 0.00058 -0.86145 D42 1.20273 0.00002 0.00004 0.00066 0.00070 1.20343 D43 -0.87976 -0.00002 -0.00003 0.00033 0.00029 -0.87946 D44 1.29610 -0.00003 0.00003 -0.00004 0.00000 1.29610 D45 -2.92231 -0.00002 0.00000 0.00011 0.00011 -2.92220 D46 1.11259 0.00001 -0.00005 0.00072 0.00067 1.11326 D47 -2.99473 0.00000 0.00001 0.00036 0.00037 -2.99436 D48 -0.92997 0.00001 -0.00002 0.00051 0.00049 -0.92948 D49 -3.07003 0.00002 -0.00035 0.00195 0.00159 -3.06844 D50 1.11442 -0.00001 -0.00035 0.00168 0.00133 1.11575 D51 -0.95249 0.00002 -0.00029 0.00179 0.00150 -0.95099 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.009039 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-6.652748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.718959 -2.155049 -0.777085 2 6 0 -2.364817 -1.291875 -0.619631 3 1 0 -2.782816 -0.988657 -1.580236 4 1 0 -3.193904 -1.592942 0.024764 5 6 0 -1.574957 -0.151681 0.018279 6 6 0 -0.420385 0.246958 -0.907911 7 1 0 -0.863616 0.678426 -1.806924 8 1 0 0.096174 -0.660599 -1.226441 9 6 0 0.604408 1.227246 -0.329636 10 1 0 0.122605 1.953048 0.326419 11 1 0 1.054737 1.802422 -1.140662 12 6 0 1.719010 0.574286 0.459200 13 1 0 2.363691 1.311039 0.938286 14 1 0 1.346691 -0.133371 1.194868 15 6 0 -2.502543 1.026896 0.310153 16 1 0 -2.947298 1.409909 -0.608901 17 1 0 -1.969867 1.838218 0.803874 18 1 0 -3.315209 0.712326 0.968276 19 8 0 -0.979838 -0.604315 1.236518 20 1 0 -1.674107 -0.906406 1.823627 21 8 0 2.544221 -0.160335 -0.481477 22 8 0 3.483372 -0.829972 0.117912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089492 0.000000 3 H 1.771246 1.090608 0.000000 4 H 1.770421 1.092370 1.763569 0.000000 5 C 2.160283 1.526713 2.171337 2.167549 0.000000 6 C 2.733687 2.496383 2.749517 3.456519 1.532898 7 H 3.133809 2.746881 2.552231 3.734225 2.127546 8 H 2.393744 2.612126 2.919139 3.641345 2.144995 9 C 4.127731 3.904659 4.236450 4.744073 2.602329 10 H 4.635249 4.196642 4.553068 4.864594 2.721497 11 H 4.846355 4.641067 4.765519 5.562165 3.475192 12 C 4.560406 4.617801 5.183486 5.387239 3.401714 13 H 5.623548 5.617923 6.173985 6.336757 4.301036 14 H 4.168212 4.290668 5.048321 4.910855 3.149718 15 C 3.452660 2.502032 2.777512 2.724514 1.527956 16 H 3.774391 2.763881 2.593004 3.078873 2.171460 17 H 4.302159 3.461190 3.786303 3.725338 2.175503 18 H 3.717007 2.727914 3.109935 2.493831 2.162748 19 O 2.646823 2.415822 3.366385 2.710687 1.429388 20 H 2.885276 2.568108 3.580821 2.452962 1.959265 21 O 4.716033 5.039655 5.501882 5.935884 4.149392 22 O 5.442526 5.912583 6.494151 6.721370 5.104576 6 7 8 9 10 6 C 0.000000 7 H 1.091258 0.000000 8 H 1.091766 1.746753 0.000000 9 C 1.531524 2.153759 2.150934 0.000000 10 H 2.174661 2.673658 3.040267 1.090565 0.000000 11 H 2.156300 2.321067 2.644367 1.091507 1.744674 12 C 2.559912 3.437459 2.645737 1.513591 2.113558 13 H 3.505965 4.283910 3.703381 2.170190 2.410191 14 H 2.772885 3.815132 2.775698 2.174023 2.570163 15 C 2.535224 2.699912 3.458625 3.178461 2.783778 16 H 2.797705 2.512381 3.732436 3.567348 3.254862 17 H 2.804142 3.063524 3.825544 2.878372 2.149322 18 H 3.480898 3.703133 4.282433 4.160903 3.710786 19 O 2.374074 3.304765 2.688333 2.883971 2.929806 20 H 3.219218 4.043450 3.535141 3.792182 3.694087 21 O 3.022685 3.751490 2.607330 2.389834 3.314107 22 O 4.177488 4.987641 3.648161 3.566634 4.368458 11 12 13 14 15 11 H 0.000000 12 C 2.123473 0.000000 13 H 2.505362 1.089927 0.000000 14 H 3.047496 1.086558 1.785061 0.000000 15 C 3.919254 4.248362 4.914826 4.116497 0.000000 16 H 4.056245 4.859377 5.532645 4.906490 1.090489 17 H 3.595933 3.914606 4.367575 3.878092 1.088921 18 H 4.973164 5.061776 5.710452 4.743402 1.092020 19 O 3.947514 3.045834 3.864803 2.374081 2.416119 20 H 4.855034 3.945549 4.690917 3.180903 2.591248 21 O 2.550588 1.451039 2.052622 2.060325 5.244618 22 O 3.796284 2.280655 2.551593 2.492085 6.270254 16 17 18 19 20 16 H 0.000000 17 H 1.770523 0.000000 18 H 1.763368 1.761990 0.000000 19 O 3.366537 2.670825 2.694338 0.000000 20 H 3.592147 2.942845 2.458686 0.958105 0.000000 21 O 5.713027 5.101307 6.098872 3.945582 4.864608 22 O 6.848273 6.109631 7.022998 4.606782 5.432761 21 22 21 O 0.000000 22 O 1.299879 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.704900 -2.177762 -0.738381 2 6 0 -2.353019 -1.311997 -0.606527 3 1 0 -2.761954 -1.030791 -1.577671 4 1 0 -3.188047 -1.599496 0.036391 5 6 0 -1.570391 -0.156956 0.013332 6 6 0 -0.407248 0.222150 -0.910331 7 1 0 -0.842125 0.632923 -1.823015 8 1 0 0.113179 -0.691731 -1.203472 9 6 0 0.611022 1.216250 -0.344242 10 1 0 0.122238 1.956007 0.290726 11 1 0 1.068683 1.773648 -1.163535 12 6 0 1.718503 0.582319 0.469746 13 1 0 2.357855 1.330309 0.938446 14 1 0 1.339696 -0.109125 1.217421 15 6 0 -2.501807 1.026828 0.269787 16 1 0 -2.937971 1.388708 -0.661861 17 1 0 -1.974661 1.849572 0.750368 18 1 0 -3.320536 0.726154 0.926890 19 8 0 -0.986709 -0.581585 1.247089 20 1 0 -1.686369 -0.871240 1.834065 21 8 0 2.553444 -0.172238 -0.446241 22 8 0 3.487333 -0.827271 0.177031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1141313 0.7802894 0.7425115 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 491.5748719688 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 = 491.5603741693 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000760 0.000113 -0.000116 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044427601 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023560 0.000031431 0.000004171 2 6 0.000002213 -0.000013898 0.000007470 3 1 0.000016205 -0.000009484 0.000022140 4 1 0.000020683 0.000007973 -0.000028048 5 6 -0.000039949 0.000020965 -0.000066903 6 6 -0.000019237 -0.000016198 -0.000021483 7 1 0.000016537 -0.000030070 0.000024200 8 1 -0.000016526 0.000033675 0.000006592 9 6 0.000007788 0.000063528 0.000010048 10 1 0.000018530 -0.000040114 -0.000022008 11 1 -0.000002625 -0.000013522 0.000041127 12 6 -0.000014102 0.000012386 0.000049823 13 1 -0.000024680 -0.000037013 -0.000032530 14 1 0.000019010 0.000020691 -0.000042651 15 6 0.000018633 0.000009300 0.000018136 16 1 0.000013657 -0.000012382 0.000027231 17 1 -0.000025814 -0.000016507 -0.000023270 18 1 0.000023438 0.000013619 -0.000022512 19 8 -0.000054644 -0.000064893 0.000076933 20 1 0.000057671 0.000041400 -0.000041342 21 8 0.000043144 -0.000013016 0.000028876 22 8 -0.000036371 0.000012130 -0.000015999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076933 RMS 0.000030344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080959 RMS 0.000018436 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.14D-07 DEPred=-6.65D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00283 0.00298 0.00461 0.00472 Eigenvalues --- 0.00731 0.01012 0.03368 0.03804 0.04424 Eigenvalues --- 0.04696 0.04815 0.05273 0.05399 0.05439 Eigenvalues --- 0.05511 0.05567 0.05570 0.06728 0.06837 Eigenvalues --- 0.08721 0.08940 0.11264 0.12478 0.12571 Eigenvalues --- 0.13454 0.15818 0.15918 0.15999 0.16000 Eigenvalues --- 0.16002 0.16007 0.16341 0.16457 0.17814 Eigenvalues --- 0.22557 0.23409 0.24100 0.27714 0.28532 Eigenvalues --- 0.28905 0.29627 0.31133 0.33738 0.33970 Eigenvalues --- 0.34040 0.34049 0.34082 0.34151 0.34177 Eigenvalues --- 0.34187 0.34295 0.34343 0.34431 0.35000 Eigenvalues --- 0.36734 0.36915 0.39679 0.53990 0.59425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.65878678D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51540 -0.44799 -0.04873 -0.02734 0.00866 Iteration 1 RMS(Cart)= 0.00407647 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 -0.00004 -0.00002 -0.00010 -0.00012 2.05873 R2 2.06095 -0.00003 -0.00003 -0.00007 -0.00010 2.06085 R3 2.06428 -0.00003 -0.00002 -0.00009 -0.00010 2.06418 R4 2.88507 -0.00002 -0.00013 0.00005 -0.00008 2.88499 R5 2.89676 -0.00001 -0.00002 0.00001 0.00000 2.89675 R6 2.88742 -0.00002 -0.00012 0.00007 -0.00005 2.88737 R7 2.70115 0.00004 -0.00014 0.00009 -0.00005 2.70110 R8 2.06218 -0.00004 -0.00003 -0.00011 -0.00015 2.06203 R9 2.06314 -0.00004 -0.00004 -0.00008 -0.00012 2.06302 R10 2.89416 0.00002 -0.00005 0.00017 0.00012 2.89428 R11 2.06087 -0.00005 -0.00001 -0.00017 -0.00017 2.06070 R12 2.06265 -0.00004 -0.00006 -0.00008 -0.00015 2.06250 R13 2.86027 -0.00002 0.00005 -0.00010 -0.00005 2.86022 R14 2.05966 -0.00005 -0.00002 -0.00012 -0.00014 2.05952 R15 2.05330 -0.00005 -0.00002 -0.00008 -0.00010 2.05319 R16 2.74207 0.00000 -0.00009 -0.00014 -0.00023 2.74184 R17 2.06072 -0.00003 -0.00004 -0.00009 -0.00012 2.06060 R18 2.05776 -0.00004 0.00000 -0.00009 -0.00009 2.05767 R19 2.06362 -0.00003 -0.00002 -0.00008 -0.00010 2.06352 R20 1.81056 -0.00008 -0.00002 -0.00014 -0.00016 1.81040 R21 2.45642 -0.00004 0.00028 -0.00023 0.00005 2.45646 A1 1.89672 0.00000 0.00004 -0.00008 -0.00003 1.89669 A2 1.89318 0.00000 0.00003 -0.00004 -0.00001 1.89317 A3 1.92344 0.00000 -0.00004 -0.00004 -0.00008 1.92336 A4 1.88107 0.00000 0.00007 -0.00002 0.00005 1.88112 A5 1.93765 0.00000 -0.00008 0.00005 -0.00003 1.93762 A6 1.93052 0.00001 -0.00002 0.00012 0.00010 1.93062 A7 1.90862 0.00000 0.00013 0.00006 0.00018 1.90880 A8 1.91963 0.00001 -0.00005 0.00011 0.00006 1.91969 A9 1.91242 -0.00001 0.00002 0.00003 0.00005 1.91247 A10 1.95204 -0.00002 -0.00016 -0.00014 -0.00030 1.95173 A11 1.85846 0.00001 0.00004 -0.00010 -0.00006 1.85840 A12 1.91156 0.00000 0.00004 0.00004 0.00007 1.91163 A13 1.86990 0.00000 0.00010 0.00004 0.00014 1.87004 A14 1.89280 0.00001 0.00010 0.00007 0.00016 1.89297 A15 2.02896 -0.00002 -0.00040 -0.00025 -0.00065 2.02831 A16 1.85510 -0.00001 0.00005 -0.00017 -0.00012 1.85498 A17 1.90685 0.00002 0.00018 0.00035 0.00053 1.90738 A18 1.90249 0.00000 0.00002 -0.00003 -0.00002 1.90247 A19 1.93640 0.00000 -0.00007 -0.00002 -0.00008 1.93632 A20 1.91007 0.00002 0.00018 0.00041 0.00059 1.91066 A21 1.99699 -0.00002 -0.00031 -0.00027 -0.00059 1.99640 A22 1.85309 0.00000 0.00014 0.00006 0.00020 1.85328 A23 1.87436 0.00001 0.00005 -0.00020 -0.00015 1.87421 A24 1.88678 -0.00001 0.00004 0.00004 0.00008 1.88687 A25 1.95308 0.00000 0.00004 0.00007 0.00010 1.95319 A26 1.96221 0.00000 -0.00017 -0.00003 -0.00020 1.96200 A27 1.87479 0.00001 0.00020 -0.00008 0.00012 1.87490 A28 1.92337 0.00001 -0.00003 0.00000 -0.00004 1.92334 A29 1.86586 -0.00001 -0.00004 0.00003 -0.00002 1.86584 A30 1.87976 -0.00001 0.00003 0.00002 0.00005 1.87981 A31 1.93641 -0.00001 -0.00012 -0.00004 -0.00016 1.93625 A32 1.94373 0.00002 0.00004 0.00019 0.00023 1.94395 A33 1.92272 0.00000 -0.00006 0.00006 0.00001 1.92273 A34 1.89647 -0.00001 0.00001 -0.00011 -0.00010 1.89637 A35 1.88135 0.00000 0.00005 -0.00009 -0.00003 1.88131 A36 1.88117 -0.00001 0.00008 -0.00003 0.00005 1.88122 A37 1.89696 0.00001 -0.00012 0.00021 0.00009 1.89705 A38 1.95278 0.00000 0.00019 -0.00014 0.00005 1.95283 D1 1.04779 0.00001 0.00075 0.00071 0.00146 1.04925 D2 -3.08535 0.00000 0.00060 0.00064 0.00124 -3.08410 D3 -0.98313 0.00000 0.00062 0.00078 0.00140 -0.98173 D4 -1.05461 0.00001 0.00078 0.00080 0.00158 -1.05303 D5 1.09544 0.00000 0.00062 0.00074 0.00136 1.09680 D6 -3.08553 0.00000 0.00065 0.00087 0.00152 -3.08401 D7 3.14114 0.00001 0.00075 0.00072 0.00147 -3.14058 D8 -0.99199 0.00000 0.00059 0.00065 0.00125 -0.99074 D9 1.11022 0.00000 0.00062 0.00079 0.00141 1.11163 D10 1.16400 0.00000 0.00115 0.00125 0.00241 1.16640 D11 -0.83178 0.00001 0.00100 0.00140 0.00240 -0.82938 D12 -2.98170 0.00001 0.00119 0.00157 0.00276 -2.97894 D13 -0.96671 -0.00001 0.00124 0.00116 0.00241 -0.96431 D14 -2.96249 0.00000 0.00109 0.00131 0.00240 -2.96009 D15 1.17078 0.00000 0.00128 0.00148 0.00276 1.17354 D16 -3.05429 0.00000 0.00127 0.00126 0.00253 -3.05177 D17 1.23312 0.00000 0.00112 0.00140 0.00252 1.23564 D18 -0.91680 0.00000 0.00131 0.00158 0.00288 -0.91392 D19 -1.06785 0.00000 0.00094 0.00118 0.00212 -1.06573 D20 3.10044 0.00000 0.00099 0.00121 0.00220 3.10264 D21 1.01407 0.00000 0.00090 0.00109 0.00199 1.01605 D22 1.05654 0.00000 0.00095 0.00123 0.00219 1.05873 D23 -1.05836 0.00001 0.00100 0.00127 0.00227 -1.05609 D24 3.13845 0.00000 0.00091 0.00114 0.00205 3.14050 D25 3.11261 0.00001 0.00092 0.00105 0.00197 3.11458 D26 0.99771 0.00001 0.00097 0.00108 0.00205 0.99976 D27 -1.08867 0.00000 0.00088 0.00096 0.00184 -1.08683 D28 -1.02715 -0.00001 -0.00096 -0.00156 -0.00252 -1.02967 D29 -3.08955 -0.00002 -0.00114 -0.00159 -0.00273 -3.09227 D30 1.07996 0.00000 -0.00099 -0.00138 -0.00237 1.07759 D31 -0.62084 0.00001 0.00197 0.00242 0.00440 -0.61644 D32 -2.65998 0.00000 0.00173 0.00211 0.00385 -2.65613 D33 1.50305 0.00001 0.00176 0.00194 0.00370 1.50675 D34 1.49714 0.00001 0.00196 0.00257 0.00453 1.50167 D35 -0.54199 0.00000 0.00172 0.00226 0.00398 -0.53801 D36 -2.66215 0.00001 0.00175 0.00209 0.00384 -2.65831 D37 -2.76572 0.00001 0.00213 0.00255 0.00467 -2.76105 D38 1.47833 0.00000 0.00189 0.00223 0.00412 1.48246 D39 -0.64183 0.00001 0.00191 0.00206 0.00398 -0.63785 D40 -3.03702 0.00000 0.00041 0.00066 0.00107 -3.03594 D41 -0.86145 0.00001 0.00026 0.00068 0.00095 -0.86051 D42 1.20343 0.00001 0.00033 0.00064 0.00097 1.20440 D43 -0.87946 -0.00001 0.00015 0.00030 0.00045 -0.87901 D44 1.29610 0.00000 0.00001 0.00032 0.00033 1.29643 D45 -2.92220 0.00000 0.00007 0.00028 0.00035 -2.92186 D46 1.11326 -0.00001 0.00036 0.00029 0.00064 1.11391 D47 -2.99436 0.00000 0.00021 0.00031 0.00052 -2.99384 D48 -0.92948 0.00000 0.00027 0.00027 0.00054 -0.92894 D49 -3.06844 0.00001 0.00096 0.00142 0.00238 -3.06606 D50 1.11575 0.00001 0.00083 0.00137 0.00221 1.11796 D51 -0.95099 0.00001 0.00088 0.00135 0.00223 -0.94876 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.015065 0.001800 NO RMS Displacement 0.004076 0.001200 NO Predicted change in Energy=-2.775859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.716854 -2.155922 -0.772436 2 6 0 -2.363460 -1.292760 -0.618454 3 1 0 -2.779305 -0.991948 -1.580689 4 1 0 -3.193850 -1.592762 0.024665 5 6 0 -1.575539 -0.150795 0.018586 6 6 0 -0.420242 0.247811 -0.906710 7 1 0 -0.862586 0.679758 -1.805836 8 1 0 0.096307 -0.659644 -1.225323 9 6 0 0.604302 1.227228 -0.326355 10 1 0 0.122649 1.949692 0.333333 11 1 0 1.053168 1.806086 -1.135467 12 6 0 1.720272 0.571947 0.458560 13 1 0 2.364519 1.307099 0.940509 14 1 0 1.349166 -0.139335 1.191259 15 6 0 -2.504537 1.027410 0.307323 16 1 0 -2.949992 1.407009 -0.612729 17 1 0 -1.972956 1.840992 0.798392 18 1 0 -3.316611 0.713708 0.966507 19 8 0 -0.981395 -0.600836 1.238230 20 1 0 -1.676099 -0.900589 1.825886 21 8 0 2.545501 -0.157512 -0.485924 22 8 0 3.484132 -0.831064 0.109940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089431 0.000000 3 H 1.771133 1.090555 0.000000 4 H 1.770321 1.092314 1.763515 0.000000 5 C 2.160144 1.526670 2.171237 2.167541 0.000000 6 C 2.734441 2.496506 2.748895 3.456597 1.532896 7 H 3.136682 2.748331 2.553253 3.734953 2.127589 8 H 2.394057 2.611432 2.916480 3.641196 2.145066 9 C 4.127040 3.904264 4.236378 4.743577 2.601853 10 H 4.632770 4.195250 4.553906 4.862449 2.719366 11 H 4.847919 4.641497 4.766032 5.561945 3.474381 12 C 4.557461 4.616704 5.181746 5.387283 3.402690 13 H 5.619991 5.616352 6.172599 6.335884 4.301099 14 H 4.162115 4.288245 5.045286 4.910436 3.151062 15 C 3.452525 2.502030 2.778110 2.724032 1.527931 16 H 3.773674 2.762753 2.592504 3.076421 2.171275 17 H 4.302140 3.461263 3.786261 3.725573 2.175604 18 H 3.717247 2.728830 3.112261 2.494382 2.162695 19 O 2.646123 2.415810 3.366266 2.711386 1.429362 20 H 2.885966 2.569253 3.581921 2.455009 1.959244 21 O 4.716291 5.040262 5.499850 5.938079 4.151812 22 O 5.439126 5.910842 6.489587 6.721822 5.106014 6 7 8 9 10 6 C 0.000000 7 H 1.091180 0.000000 8 H 1.091702 1.746559 0.000000 9 C 1.531588 2.154147 2.150928 0.000000 10 H 2.174588 2.675717 3.039529 1.090473 0.000000 11 H 2.156731 2.321233 2.646409 1.091430 1.744667 12 C 2.559458 3.436607 2.643774 1.513563 2.113354 13 H 3.505596 4.283710 3.701850 2.170181 2.409890 14 H 2.771672 3.813836 2.771326 2.173815 2.569906 15 C 2.534942 2.698574 3.458257 3.179049 2.784490 16 H 2.798177 2.511904 3.731791 3.570341 3.260469 17 H 2.802948 3.059965 3.824978 2.878198 2.149338 18 H 3.480654 3.702604 4.282315 4.160379 3.709052 19 O 2.373997 3.304599 2.689608 2.881698 2.922831 20 H 3.219173 4.043353 3.536856 3.789456 3.686096 21 O 3.022744 3.749433 2.607182 2.389816 3.313865 22 O 4.176324 4.984650 3.645500 3.566558 4.368303 11 12 13 14 15 11 H 0.000000 12 C 2.123452 0.000000 13 H 2.505655 1.089852 0.000000 14 H 3.047283 1.086504 1.784934 0.000000 15 C 3.917300 4.251979 4.918013 4.122337 0.000000 16 H 4.056822 4.863779 5.537739 4.912058 1.090423 17 H 3.591442 3.919936 4.372520 3.887485 1.088872 18 H 4.970568 5.064414 5.712094 4.748438 1.091969 19 O 3.945524 3.046688 3.863158 2.376279 2.416141 20 H 4.852277 3.946299 4.688749 3.183470 2.590274 21 O 2.550428 1.450918 2.052450 2.060216 5.247491 22 O 3.796733 2.280609 2.552473 2.491148 6.273519 16 17 18 19 20 16 H 0.000000 17 H 1.770367 0.000000 18 H 1.763253 1.761942 0.000000 19 O 3.366432 2.671924 2.693528 0.000000 20 H 3.590913 2.942810 2.456779 0.958021 0.000000 21 O 5.715264 5.104894 6.101879 3.950726 4.870167 22 O 6.850487 6.115035 7.026388 4.611613 5.438500 21 22 21 O 0.000000 22 O 1.299905 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.701337 -2.181785 -0.727982 2 6 0 -2.350610 -1.315943 -0.602992 3 1 0 -2.756395 -1.040321 -1.576994 4 1 0 -3.187539 -1.600719 0.038572 5 6 0 -1.570997 -0.156978 0.013228 6 6 0 -0.406251 0.219673 -0.909415 7 1 0 -0.839374 0.627954 -1.823956 8 1 0 0.114805 -0.694827 -1.199247 9 6 0 0.610780 1.215052 -0.343172 10 1 0 0.121155 1.953347 0.292688 11 1 0 1.067664 1.773806 -1.161873 12 6 0 1.718993 0.581601 0.470141 13 1 0 2.357107 1.329727 0.940135 14 1 0 1.340849 -0.111363 1.216666 15 6 0 -2.504481 1.026813 0.261862 16 1 0 -2.940426 1.382227 -0.672298 17 1 0 -1.979220 1.853409 0.737763 18 1 0 -3.323252 0.728777 0.920031 19 8 0 -0.989524 -0.574971 1.250260 20 1 0 -1.690176 -0.860707 1.837837 21 8 0 2.555259 -0.170424 -0.446528 22 8 0 3.488208 -0.827210 0.176361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1157737 0.7798417 0.7421391 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 491.5586051354 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 = 491.5441085185 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001408 0.000216 -0.000153 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044427844 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002341 0.000002966 -0.000002165 2 6 0.000005603 0.000003146 0.000014938 3 1 -0.000002147 0.000001349 -0.000008537 4 1 -0.000002679 0.000000145 -0.000006265 5 6 -0.000037028 0.000038340 -0.000067673 6 6 0.000000983 -0.000002111 0.000016391 7 1 0.000002332 -0.000002105 -0.000004550 8 1 0.000004694 -0.000004278 -0.000005342 9 6 0.000009787 -0.000002018 0.000002059 10 1 -0.000000323 0.000000665 0.000002768 11 1 0.000000958 0.000001742 -0.000000722 12 6 -0.000049729 0.000032354 0.000054612 13 1 0.000000845 -0.000001002 -0.000001701 14 1 0.000002263 -0.000008643 0.000000133 15 6 0.000016116 -0.000018755 0.000014804 16 1 -0.000003806 0.000005124 -0.000006247 17 1 0.000002187 0.000002500 -0.000003028 18 1 -0.000006845 0.000004226 -0.000001670 19 8 0.000027899 -0.000030266 0.000039863 20 1 -0.000004483 0.000008644 0.000000437 21 8 0.000076377 -0.000057172 -0.000016934 22 8 -0.000045345 0.000025149 -0.000021170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076377 RMS 0.000021953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060247 RMS 0.000010324 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.43D-07 DEPred=-2.78D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 1.76D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00283 0.00300 0.00455 0.00471 Eigenvalues --- 0.00709 0.00987 0.03373 0.03817 0.04469 Eigenvalues --- 0.04691 0.04803 0.05258 0.05396 0.05436 Eigenvalues --- 0.05506 0.05565 0.05570 0.06747 0.06875 Eigenvalues --- 0.08730 0.08955 0.11265 0.12477 0.12566 Eigenvalues --- 0.13470 0.15818 0.15908 0.16000 0.16001 Eigenvalues --- 0.16002 0.16053 0.16354 0.16473 0.17779 Eigenvalues --- 0.22569 0.23309 0.23972 0.27608 0.28636 Eigenvalues --- 0.28901 0.29553 0.31367 0.33391 0.33941 Eigenvalues --- 0.34050 0.34056 0.34094 0.34161 0.34186 Eigenvalues --- 0.34275 0.34307 0.34337 0.34573 0.35002 Eigenvalues --- 0.36136 0.37319 0.39480 0.53939 0.63055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.90689853D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06729 -0.05630 -0.01772 0.00859 -0.00187 Iteration 1 RMS(Cart)= 0.00037867 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00000 -0.00001 0.00000 -0.00001 2.05872 R2 2.06085 0.00001 -0.00001 0.00002 0.00001 2.06086 R3 2.06418 0.00000 -0.00001 0.00000 -0.00001 2.06417 R4 2.88499 -0.00001 -0.00001 -0.00005 -0.00005 2.88494 R5 2.89675 -0.00001 0.00000 -0.00001 -0.00002 2.89674 R6 2.88737 -0.00001 -0.00001 -0.00005 -0.00005 2.88732 R7 2.70110 0.00005 0.00000 0.00014 0.00014 2.70124 R8 2.06203 0.00000 -0.00001 0.00001 0.00000 2.06203 R9 2.06302 0.00001 -0.00001 0.00002 0.00001 2.06303 R10 2.89428 0.00000 0.00001 0.00000 0.00000 2.89428 R11 2.06070 0.00000 -0.00001 0.00001 -0.00001 2.06069 R12 2.06250 0.00000 -0.00001 0.00001 -0.00001 2.06250 R13 2.86022 -0.00001 0.00000 -0.00002 -0.00002 2.86020 R14 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05951 R15 2.05319 0.00000 -0.00001 0.00001 0.00000 2.05319 R16 2.74184 0.00006 -0.00002 0.00018 0.00017 2.74200 R17 2.06060 0.00001 -0.00001 0.00002 0.00001 2.06061 R18 2.05767 0.00000 -0.00001 0.00000 0.00000 2.05767 R19 2.06352 0.00000 -0.00001 0.00001 0.00001 2.06353 R20 1.81040 0.00000 -0.00001 0.00001 -0.00001 1.81039 R21 2.45646 -0.00006 0.00000 -0.00004 -0.00004 2.45643 A1 1.89669 0.00000 0.00000 -0.00001 -0.00001 1.89668 A2 1.89317 0.00000 0.00000 0.00001 0.00001 1.89318 A3 1.92336 -0.00001 0.00000 -0.00006 -0.00006 1.92330 A4 1.88112 0.00000 0.00000 0.00000 0.00000 1.88112 A5 1.93762 0.00000 0.00000 0.00001 0.00001 1.93762 A6 1.93062 0.00001 0.00001 0.00004 0.00005 1.93067 A7 1.90880 0.00000 0.00002 0.00004 0.00006 1.90885 A8 1.91969 0.00000 0.00001 0.00004 0.00005 1.91974 A9 1.91247 0.00000 0.00001 -0.00007 -0.00006 1.91241 A10 1.95173 0.00000 -0.00003 0.00007 0.00004 1.95177 A11 1.85840 0.00000 0.00000 -0.00007 -0.00007 1.85833 A12 1.91163 0.00000 0.00000 -0.00003 -0.00002 1.91161 A13 1.87004 0.00001 0.00001 0.00003 0.00004 1.87008 A14 1.89297 0.00001 0.00002 0.00002 0.00004 1.89301 A15 2.02831 -0.00002 -0.00005 -0.00006 -0.00011 2.02820 A16 1.85498 0.00000 -0.00001 -0.00003 -0.00004 1.85494 A17 1.90738 0.00001 0.00003 0.00003 0.00007 1.90745 A18 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A19 1.93632 0.00000 -0.00001 0.00000 -0.00001 1.93631 A20 1.91066 0.00000 0.00004 0.00002 0.00006 1.91072 A21 1.99640 -0.00001 -0.00004 -0.00007 -0.00011 1.99629 A22 1.85328 0.00000 0.00001 0.00001 0.00003 1.85331 A23 1.87421 0.00000 -0.00001 0.00001 0.00000 1.87421 A24 1.88687 0.00001 0.00000 0.00004 0.00004 1.88691 A25 1.95319 0.00000 0.00001 0.00001 0.00002 1.95321 A26 1.96200 0.00001 -0.00001 0.00004 0.00002 1.96203 A27 1.87490 -0.00001 0.00001 -0.00005 -0.00003 1.87487 A28 1.92334 0.00000 0.00000 0.00005 0.00005 1.92339 A29 1.86584 0.00000 0.00000 -0.00003 -0.00003 1.86580 A30 1.87981 0.00000 0.00000 -0.00004 -0.00004 1.87977 A31 1.93625 0.00000 -0.00001 -0.00002 -0.00003 1.93622 A32 1.94395 0.00000 0.00001 0.00000 0.00001 1.94396 A33 1.92273 0.00001 0.00000 0.00005 0.00005 1.92278 A34 1.89637 0.00000 -0.00001 -0.00002 -0.00003 1.89634 A35 1.88131 0.00000 0.00000 -0.00003 -0.00003 1.88128 A36 1.88122 0.00000 0.00001 0.00002 0.00003 1.88125 A37 1.89705 0.00000 0.00001 -0.00005 -0.00004 1.89701 A38 1.95283 -0.00001 0.00001 -0.00002 0.00000 1.95282 D1 1.04925 0.00000 0.00012 -0.00001 0.00011 1.04936 D2 -3.08410 0.00000 0.00010 0.00013 0.00023 -3.08387 D3 -0.98173 0.00000 0.00011 0.00009 0.00020 -0.98153 D4 -1.05303 0.00000 0.00013 0.00003 0.00016 -1.05287 D5 1.09680 0.00000 0.00011 0.00018 0.00028 1.09708 D6 -3.08401 0.00000 0.00012 0.00013 0.00025 -3.08377 D7 -3.14058 0.00000 0.00012 0.00000 0.00012 -3.14046 D8 -0.99074 0.00000 0.00010 0.00014 0.00024 -0.99050 D9 1.11163 0.00000 0.00011 0.00009 0.00020 1.11183 D10 1.16640 0.00000 0.00009 0.00004 0.00013 1.16653 D11 -0.82938 0.00000 0.00008 0.00004 0.00013 -0.82925 D12 -2.97894 0.00000 0.00010 0.00007 0.00017 -2.97877 D13 -0.96431 0.00000 0.00009 -0.00009 -0.00001 -0.96431 D14 -2.96009 0.00000 0.00008 -0.00009 -0.00001 -2.96009 D15 1.17354 0.00000 0.00010 -0.00006 0.00004 1.17358 D16 -3.05177 0.00000 0.00010 -0.00006 0.00004 -3.05172 D17 1.23564 0.00000 0.00010 -0.00005 0.00004 1.23569 D18 -0.91392 0.00000 0.00011 -0.00002 0.00009 -0.91383 D19 -1.06573 0.00000 0.00018 0.00008 0.00026 -1.06547 D20 3.10264 0.00000 0.00019 0.00012 0.00031 3.10295 D21 1.01605 0.00000 0.00017 0.00006 0.00023 1.01629 D22 1.05873 0.00000 0.00019 0.00021 0.00039 1.05912 D23 -1.05609 0.00001 0.00019 0.00025 0.00044 -1.05565 D24 3.14050 0.00000 0.00018 0.00019 0.00037 3.14087 D25 3.11458 0.00000 0.00017 0.00015 0.00032 3.11490 D26 0.99976 0.00000 0.00017 0.00019 0.00037 1.00013 D27 -1.08683 0.00000 0.00016 0.00014 0.00029 -1.08654 D28 -1.02967 -0.00001 -0.00018 -0.00058 -0.00076 -1.03044 D29 -3.09227 -0.00001 -0.00020 -0.00056 -0.00076 -3.09303 D30 1.07759 0.00000 -0.00016 -0.00059 -0.00075 1.07684 D31 -0.61644 0.00000 0.00035 0.00006 0.00040 -0.61604 D32 -2.65613 0.00000 0.00031 0.00003 0.00034 -2.65579 D33 1.50675 0.00000 0.00030 0.00001 0.00032 1.50707 D34 1.50167 0.00000 0.00035 0.00009 0.00043 1.50211 D35 -0.53801 0.00000 0.00031 0.00006 0.00037 -0.53764 D36 -2.65831 0.00000 0.00030 0.00005 0.00035 -2.65797 D37 -2.76105 0.00000 0.00036 0.00007 0.00043 -2.76062 D38 1.48246 0.00000 0.00032 0.00005 0.00037 1.48282 D39 -0.63785 0.00000 0.00031 0.00003 0.00034 -0.63751 D40 -3.03594 0.00000 0.00008 0.00009 0.00017 -3.03578 D41 -0.86051 0.00000 0.00007 0.00020 0.00027 -0.86024 D42 1.20440 0.00000 0.00007 0.00014 0.00021 1.20461 D43 -0.87901 0.00000 0.00003 0.00005 0.00008 -0.87893 D44 1.29643 0.00000 0.00002 0.00016 0.00018 1.29661 D45 -2.92186 0.00000 0.00002 0.00010 0.00013 -2.92173 D46 1.11391 0.00000 0.00005 0.00008 0.00013 1.11404 D47 -2.99384 0.00000 0.00004 0.00019 0.00023 -2.99361 D48 -0.92894 0.00000 0.00004 0.00014 0.00018 -0.92876 D49 -3.06606 0.00000 0.00017 0.00043 0.00060 -3.06546 D50 1.11796 0.00000 0.00016 0.00045 0.00061 1.11857 D51 -0.94876 0.00000 0.00016 0.00043 0.00059 -0.94817 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.602183D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5329 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5279 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4294 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5316 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5136 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0865 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4509 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.2999 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6722 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4706 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2007 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7803 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0172 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6165 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3661 -DE/DX = 0.0 ! ! A8 A(2,5,15) 109.99 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5766 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8262 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4785 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.5284 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1453 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.459 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.2137 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2824 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2851 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0035 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.9427 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.4729 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.3852 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1854 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.3841 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.1094 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9094 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4146 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.4241 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.1991 -DE/DX = 0.0 ! ! A29 A(13,12,21) 106.9046 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.7051 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9391 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3802 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1644 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6539 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7913 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.786 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6931 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8887 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1177 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.706 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.2489 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.3343 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.842 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.7009 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -179.9417 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.7654 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.6917 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 66.8299 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -47.5198 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -170.6806 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -55.2507 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -169.6004 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 67.2388 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -174.8533 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 70.797 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -52.3637 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.0616 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.7682 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.2155 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.6605 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.5097 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.9376 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 178.4522 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 57.282 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.2707 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.9959 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.1743 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.7416 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -35.3196 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -152.1849 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 86.3306 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 86.0396 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -30.8256 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -152.3101 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -158.1963 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 84.9384 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -36.546 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -173.9468 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -49.3033 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 69.0068 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -50.3636 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 74.2799 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -167.41 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 63.8221 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -171.5344 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -53.2243 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -175.6723 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 64.0543 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -54.3598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.716854 -2.155922 -0.772436 2 6 0 -2.363460 -1.292760 -0.618454 3 1 0 -2.779305 -0.991948 -1.580689 4 1 0 -3.193850 -1.592762 0.024665 5 6 0 -1.575539 -0.150795 0.018586 6 6 0 -0.420242 0.247811 -0.906710 7 1 0 -0.862586 0.679758 -1.805836 8 1 0 0.096307 -0.659644 -1.225323 9 6 0 0.604302 1.227228 -0.326355 10 1 0 0.122649 1.949692 0.333333 11 1 0 1.053168 1.806086 -1.135467 12 6 0 1.720272 0.571947 0.458560 13 1 0 2.364519 1.307099 0.940509 14 1 0 1.349166 -0.139335 1.191259 15 6 0 -2.504537 1.027410 0.307323 16 1 0 -2.949992 1.407009 -0.612729 17 1 0 -1.972956 1.840992 0.798392 18 1 0 -3.316611 0.713708 0.966507 19 8 0 -0.981395 -0.600836 1.238230 20 1 0 -1.676099 -0.900589 1.825886 21 8 0 2.545501 -0.157512 -0.485924 22 8 0 3.484132 -0.831064 0.109940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089431 0.000000 3 H 1.771133 1.090555 0.000000 4 H 1.770321 1.092314 1.763515 0.000000 5 C 2.160144 1.526670 2.171237 2.167541 0.000000 6 C 2.734441 2.496506 2.748895 3.456597 1.532896 7 H 3.136682 2.748331 2.553253 3.734953 2.127589 8 H 2.394057 2.611432 2.916480 3.641196 2.145066 9 C 4.127040 3.904264 4.236378 4.743577 2.601853 10 H 4.632770 4.195250 4.553906 4.862449 2.719366 11 H 4.847919 4.641497 4.766032 5.561945 3.474381 12 C 4.557461 4.616704 5.181746 5.387283 3.402690 13 H 5.619991 5.616352 6.172599 6.335884 4.301099 14 H 4.162115 4.288245 5.045286 4.910436 3.151062 15 C 3.452525 2.502030 2.778110 2.724032 1.527931 16 H 3.773674 2.762753 2.592504 3.076421 2.171275 17 H 4.302140 3.461263 3.786261 3.725573 2.175604 18 H 3.717247 2.728830 3.112261 2.494382 2.162695 19 O 2.646123 2.415810 3.366266 2.711386 1.429362 20 H 2.885966 2.569253 3.581921 2.455009 1.959244 21 O 4.716291 5.040262 5.499850 5.938079 4.151812 22 O 5.439126 5.910842 6.489587 6.721822 5.106014 6 7 8 9 10 6 C 0.000000 7 H 1.091180 0.000000 8 H 1.091702 1.746559 0.000000 9 C 1.531588 2.154147 2.150928 0.000000 10 H 2.174588 2.675717 3.039529 1.090473 0.000000 11 H 2.156731 2.321233 2.646409 1.091430 1.744667 12 C 2.559458 3.436607 2.643774 1.513563 2.113354 13 H 3.505596 4.283710 3.701850 2.170181 2.409890 14 H 2.771672 3.813836 2.771326 2.173815 2.569906 15 C 2.534942 2.698574 3.458257 3.179049 2.784490 16 H 2.798177 2.511904 3.731791 3.570341 3.260469 17 H 2.802948 3.059965 3.824978 2.878198 2.149338 18 H 3.480654 3.702604 4.282315 4.160379 3.709052 19 O 2.373997 3.304599 2.689608 2.881698 2.922831 20 H 3.219173 4.043353 3.536856 3.789456 3.686096 21 O 3.022744 3.749433 2.607182 2.389816 3.313865 22 O 4.176324 4.984650 3.645500 3.566558 4.368303 11 12 13 14 15 11 H 0.000000 12 C 2.123452 0.000000 13 H 2.505655 1.089852 0.000000 14 H 3.047283 1.086504 1.784934 0.000000 15 C 3.917300 4.251979 4.918013 4.122337 0.000000 16 H 4.056822 4.863779 5.537739 4.912058 1.090423 17 H 3.591442 3.919936 4.372520 3.887485 1.088872 18 H 4.970568 5.064414 5.712094 4.748438 1.091969 19 O 3.945524 3.046688 3.863158 2.376279 2.416141 20 H 4.852277 3.946299 4.688749 3.183470 2.590274 21 O 2.550428 1.450918 2.052450 2.060216 5.247491 22 O 3.796733 2.280609 2.552473 2.491148 6.273519 16 17 18 19 20 16 H 0.000000 17 H 1.770367 0.000000 18 H 1.763253 1.761942 0.000000 19 O 3.366432 2.671924 2.693528 0.000000 20 H 3.590913 2.942810 2.456779 0.958021 0.000000 21 O 5.715264 5.104894 6.101879 3.950726 4.870167 22 O 6.850487 6.115035 7.026388 4.611613 5.438500 21 22 21 O 0.000000 22 O 1.299905 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.701337 -2.181785 -0.727982 2 6 0 -2.350610 -1.315943 -0.602992 3 1 0 -2.756395 -1.040321 -1.576994 4 1 0 -3.187539 -1.600719 0.038572 5 6 0 -1.570997 -0.156978 0.013228 6 6 0 -0.406251 0.219673 -0.909415 7 1 0 -0.839374 0.627954 -1.823956 8 1 0 0.114805 -0.694827 -1.199247 9 6 0 0.610780 1.215052 -0.343172 10 1 0 0.121155 1.953347 0.292688 11 1 0 1.067664 1.773806 -1.161873 12 6 0 1.718993 0.581601 0.470141 13 1 0 2.357107 1.329727 0.940135 14 1 0 1.340849 -0.111363 1.216666 15 6 0 -2.504481 1.026813 0.261862 16 1 0 -2.940426 1.382227 -0.672298 17 1 0 -1.979220 1.853409 0.737763 18 1 0 -3.323252 0.728777 0.920031 19 8 0 -0.989524 -0.574971 1.250260 20 1 0 -1.690176 -0.860707 1.837837 21 8 0 2.555259 -0.170424 -0.446528 22 8 0 3.488208 -0.827210 0.176361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1157737 0.7798417 0.7421391 ********************************************************************** 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 -- -19.36355 -19.31054 -19.25947 -10.35445 -10.33666 Alpha occ. eigenvalues -- -10.29557 -10.28881 -10.28351 -10.28152 -1.29761 Alpha occ. eigenvalues -- -1.13758 -0.98098 -0.91174 -0.85884 -0.80119 Alpha occ. eigenvalues -- -0.78151 -0.71458 -0.66937 -0.61529 -0.60841 Alpha occ. eigenvalues -- -0.58775 -0.56895 -0.55885 -0.53826 -0.51896 Alpha occ. eigenvalues -- -0.51501 -0.49608 -0.47954 -0.47254 -0.45421 Alpha occ. eigenvalues -- -0.44709 -0.43550 -0.42986 -0.40070 -0.36924 Alpha occ. eigenvalues -- -0.35746 -0.35340 Alpha virt. eigenvalues -- 0.02458 0.03353 0.03528 0.04134 0.05062 Alpha virt. eigenvalues -- 0.05361 0.05684 0.05874 0.06248 0.07715 Alpha virt. eigenvalues -- 0.07881 0.08179 0.08413 0.10020 0.10818 Alpha virt. eigenvalues -- 0.10979 0.11300 0.11414 0.12463 0.12547 Alpha virt. eigenvalues -- 0.13326 0.13350 0.13763 0.14042 0.14509 Alpha virt. eigenvalues -- 0.14667 0.14827 0.15227 0.15713 0.16206 Alpha virt. eigenvalues -- 0.16668 0.17390 0.17900 0.18697 0.19139 Alpha virt. eigenvalues -- 0.19343 0.20289 0.20944 0.21874 0.22135 Alpha virt. eigenvalues -- 0.22236 0.22911 0.23087 0.23275 0.23637 Alpha virt. eigenvalues -- 0.24410 0.24711 0.25233 0.25733 0.25830 Alpha virt. eigenvalues -- 0.26660 0.27056 0.27379 0.28213 0.28492 Alpha virt. eigenvalues -- 0.29088 0.29720 0.30060 0.30607 0.31366 Alpha virt. eigenvalues -- 0.31761 0.31944 0.32780 0.33031 0.33902 Alpha virt. eigenvalues -- 0.34183 0.34293 0.34909 0.35765 0.36089 Alpha virt. eigenvalues -- 0.36646 0.37104 0.37477 0.37615 0.38167 Alpha virt. eigenvalues -- 0.38783 0.38911 0.39146 0.39359 0.40134 Alpha virt. eigenvalues -- 0.40604 0.40893 0.41049 0.41243 0.41675 Alpha virt. eigenvalues -- 0.41936 0.42588 0.42674 0.43732 0.44426 Alpha virt. eigenvalues -- 0.44532 0.45066 0.46012 0.46258 0.46566 Alpha virt. eigenvalues -- 0.46745 0.47333 0.47771 0.47889 0.48199 Alpha virt. eigenvalues -- 0.49516 0.49694 0.50329 0.50587 0.51381 Alpha virt. eigenvalues -- 0.52295 0.52677 0.53143 0.53229 0.53833 Alpha virt. eigenvalues -- 0.54183 0.54665 0.55667 0.56051 0.56513 Alpha virt. eigenvalues -- 0.57284 0.57490 0.58404 0.58666 0.59266 Alpha virt. eigenvalues -- 0.60126 0.60319 0.60872 0.61470 0.61811 Alpha virt. eigenvalues -- 0.62616 0.62767 0.63641 0.64345 0.65099 Alpha virt. eigenvalues -- 0.65765 0.66030 0.66812 0.67130 0.68304 Alpha virt. eigenvalues -- 0.69139 0.69801 0.70584 0.71104 0.71360 Alpha virt. eigenvalues -- 0.71966 0.73154 0.73925 0.74496 0.75009 Alpha virt. eigenvalues -- 0.75395 0.76176 0.76418 0.77024 0.77759 Alpha virt. eigenvalues -- 0.78984 0.79509 0.79951 0.80080 0.80695 Alpha virt. eigenvalues -- 0.81612 0.81920 0.82403 0.83014 0.83049 Alpha virt. eigenvalues -- 0.83531 0.84026 0.84342 0.85067 0.85843 Alpha virt. eigenvalues -- 0.86774 0.87544 0.88046 0.88504 0.88827 Alpha virt. eigenvalues -- 0.89582 0.90224 0.90510 0.91460 0.91626 Alpha virt. eigenvalues -- 0.92095 0.93134 0.93575 0.94078 0.94947 Alpha virt. eigenvalues -- 0.95232 0.96226 0.96569 0.97242 0.97755 Alpha virt. eigenvalues -- 0.98746 0.99140 0.99865 1.00464 1.01144 Alpha virt. eigenvalues -- 1.02444 1.02681 1.03962 1.04272 1.04435 Alpha virt. eigenvalues -- 1.04609 1.05649 1.05884 1.06431 1.06833 Alpha virt. eigenvalues -- 1.07523 1.08149 1.09043 1.10014 1.10046 Alpha virt. eigenvalues -- 1.10766 1.11671 1.13004 1.13582 1.14013 Alpha virt. eigenvalues -- 1.14434 1.14726 1.15227 1.16278 1.17285 Alpha virt. eigenvalues -- 1.17324 1.18388 1.18569 1.19178 1.19869 Alpha virt. eigenvalues -- 1.20596 1.22246 1.22599 1.22821 1.24763 Alpha virt. eigenvalues -- 1.25189 1.25519 1.26252 1.26861 1.27635 Alpha virt. eigenvalues -- 1.27965 1.28601 1.29859 1.30712 1.31090 Alpha virt. eigenvalues -- 1.31497 1.32923 1.33534 1.34845 1.35318 Alpha virt. eigenvalues -- 1.36096 1.36454 1.37681 1.38670 1.39221 Alpha virt. eigenvalues -- 1.39442 1.40315 1.40747 1.41119 1.42285 Alpha virt. eigenvalues -- 1.42800 1.43241 1.44480 1.45305 1.45912 Alpha virt. eigenvalues -- 1.46714 1.47462 1.47885 1.48599 1.49650 Alpha virt. eigenvalues -- 1.50727 1.51080 1.51543 1.52556 1.53257 Alpha virt. eigenvalues -- 1.54346 1.54890 1.55636 1.56670 1.57203 Alpha virt. eigenvalues -- 1.57820 1.58266 1.59151 1.59799 1.59946 Alpha virt. eigenvalues -- 1.60776 1.60924 1.61637 1.62249 1.62534 Alpha virt. eigenvalues -- 1.63797 1.64087 1.64808 1.65981 1.66833 Alpha virt. eigenvalues -- 1.67443 1.67930 1.68930 1.69212 1.69637 Alpha virt. eigenvalues -- 1.70341 1.70743 1.71338 1.71830 1.73113 Alpha virt. eigenvalues -- 1.73838 1.75207 1.75687 1.76138 1.77069 Alpha virt. eigenvalues -- 1.77794 1.78822 1.79005 1.79873 1.80589 Alpha virt. eigenvalues -- 1.81763 1.81893 1.82364 1.83457 1.84551 Alpha virt. eigenvalues -- 1.86290 1.86838 1.87307 1.88541 1.89353 Alpha virt. eigenvalues -- 1.90187 1.90764 1.91528 1.93253 1.93592 Alpha virt. eigenvalues -- 1.94473 1.95709 1.96697 1.97139 1.98496 Alpha virt. eigenvalues -- 1.99751 2.00476 2.01388 2.02471 2.02908 Alpha virt. eigenvalues -- 2.03675 2.04447 2.05511 2.06161 2.07090 Alpha virt. eigenvalues -- 2.07773 2.08484 2.08895 2.09418 2.10507 Alpha virt. eigenvalues -- 2.11295 2.11556 2.12100 2.14057 2.14313 Alpha virt. eigenvalues -- 2.15592 2.16128 2.17104 2.17866 2.18680 Alpha virt. eigenvalues -- 2.19543 2.20469 2.22015 2.22439 2.23102 Alpha virt. eigenvalues -- 2.24430 2.25829 2.26081 2.26572 2.27415 Alpha virt. eigenvalues -- 2.28662 2.30127 2.32340 2.32421 2.33787 Alpha virt. eigenvalues -- 2.34075 2.35901 2.36876 2.37450 2.38833 Alpha virt. eigenvalues -- 2.39262 2.40092 2.41859 2.44041 2.45110 Alpha virt. eigenvalues -- 2.46782 2.48063 2.48745 2.49344 2.53827 Alpha virt. eigenvalues -- 2.55558 2.56635 2.57080 2.57844 2.60168 Alpha virt. eigenvalues -- 2.61619 2.62952 2.64941 2.66077 2.69533 Alpha virt. eigenvalues -- 2.72054 2.72763 2.74401 2.77308 2.79186 Alpha virt. eigenvalues -- 2.81304 2.81787 2.83733 2.85999 2.87939 Alpha virt. eigenvalues -- 2.88961 2.92696 2.94040 2.96361 2.98036 Alpha virt. eigenvalues -- 2.99668 3.01917 3.03516 3.05232 3.07548 Alpha virt. eigenvalues -- 3.08759 3.09477 3.13328 3.16411 3.18814 Alpha virt. eigenvalues -- 3.19763 3.22444 3.26127 3.28901 3.29911 Alpha virt. eigenvalues -- 3.30908 3.32969 3.33473 3.34715 3.35395 Alpha virt. eigenvalues -- 3.35822 3.37938 3.38850 3.40027 3.43304 Alpha virt. eigenvalues -- 3.43759 3.44972 3.45852 3.48038 3.48543 Alpha virt. eigenvalues -- 3.49278 3.50604 3.51653 3.52919 3.54406 Alpha virt. eigenvalues -- 3.54943 3.55302 3.56131 3.57502 3.58058 Alpha virt. eigenvalues -- 3.60198 3.61667 3.62266 3.63887 3.64854 Alpha virt. eigenvalues -- 3.65589 3.66241 3.67521 3.68404 3.68988 Alpha virt. eigenvalues -- 3.69902 3.70819 3.72090 3.73539 3.74628 Alpha virt. eigenvalues -- 3.74868 3.77239 3.77755 3.78300 3.79885 Alpha virt. eigenvalues -- 3.81218 3.82790 3.83257 3.83893 3.85477 Alpha virt. eigenvalues -- 3.85974 3.87085 3.88104 3.89170 3.91119 Alpha virt. eigenvalues -- 3.91880 3.93478 3.94605 3.96306 3.97591 Alpha virt. eigenvalues -- 3.98960 3.99718 4.00037 4.01622 4.02712 Alpha virt. eigenvalues -- 4.03547 4.05775 4.06885 4.08329 4.09379 Alpha virt. eigenvalues -- 4.11037 4.12024 4.12279 4.13421 4.13873 Alpha virt. eigenvalues -- 4.14564 4.16507 4.17232 4.18658 4.19651 Alpha virt. eigenvalues -- 4.20778 4.22578 4.23367 4.25127 4.27268 Alpha virt. eigenvalues -- 4.28864 4.30010 4.30771 4.31094 4.32696 Alpha virt. eigenvalues -- 4.34316 4.36752 4.38159 4.41001 4.41924 Alpha virt. eigenvalues -- 4.42405 4.43395 4.45090 4.46531 4.47829 Alpha virt. eigenvalues -- 4.49063 4.49346 4.51786 4.52607 4.53698 Alpha virt. eigenvalues -- 4.55889 4.56880 4.58870 4.60224 4.60426 Alpha virt. eigenvalues -- 4.62076 4.62782 4.63513 4.65686 4.66471 Alpha virt. eigenvalues -- 4.67169 4.67842 4.69207 4.71402 4.73103 Alpha virt. eigenvalues -- 4.74056 4.76505 4.77439 4.77892 4.79177 Alpha virt. eigenvalues -- 4.81755 4.83450 4.84685 4.86593 4.87080 Alpha virt. eigenvalues -- 4.89464 4.90616 4.91764 4.93473 4.95617 Alpha virt. eigenvalues -- 4.95983 4.97509 4.98920 5.01850 5.03254 Alpha virt. eigenvalues -- 5.04420 5.05433 5.06267 5.08449 5.09383 Alpha virt. eigenvalues -- 5.11584 5.14371 5.14673 5.15254 5.15906 Alpha virt. eigenvalues -- 5.19613 5.21062 5.21572 5.22766 5.23422 Alpha virt. eigenvalues -- 5.25114 5.27023 5.27394 5.28093 5.30426 Alpha virt. eigenvalues -- 5.31944 5.32669 5.34215 5.34931 5.36910 Alpha virt. eigenvalues -- 5.39143 5.40110 5.42225 5.43995 5.45120 Alpha virt. eigenvalues -- 5.47687 5.48398 5.50027 5.52657 5.52838 Alpha virt. eigenvalues -- 5.57384 5.59884 5.61302 5.63155 5.66222 Alpha virt. eigenvalues -- 5.67358 5.70205 5.73318 5.75881 5.79329 Alpha virt. eigenvalues -- 5.81588 5.82869 5.86578 5.89013 5.89398 Alpha virt. eigenvalues -- 5.93057 5.95075 5.95982 5.98324 6.00773 Alpha virt. eigenvalues -- 6.02333 6.05634 6.06806 6.07849 6.09059 Alpha virt. eigenvalues -- 6.11986 6.17733 6.19629 6.22237 6.22942 Alpha virt. eigenvalues -- 6.24931 6.34622 6.40850 6.41708 6.45031 Alpha virt. eigenvalues -- 6.51731 6.55249 6.58094 6.59333 6.60353 Alpha virt. eigenvalues -- 6.64351 6.64636 6.66486 6.68524 6.69738 Alpha virt. eigenvalues -- 6.72906 6.74810 6.76366 6.77614 6.78834 Alpha virt. eigenvalues -- 6.81444 6.89493 6.94611 6.95692 7.05814 Alpha virt. eigenvalues -- 7.09307 7.17078 7.18038 7.21414 7.26072 Alpha virt. eigenvalues -- 7.27923 7.28383 7.35886 7.43885 7.44916 Alpha virt. eigenvalues -- 7.54324 7.65962 7.77684 7.95423 7.97418 Alpha virt. eigenvalues -- 8.28185 8.34628 13.19280 14.64977 16.62520 Alpha virt. eigenvalues -- 17.45626 17.63865 17.82559 18.29602 18.41310 Alpha virt. eigenvalues -- 19.37687 Beta occ. eigenvalues -- -19.35457 -19.29384 -19.25946 -10.35445 -10.33701 Beta occ. eigenvalues -- -10.29558 -10.28880 -10.28351 -10.28152 -1.26919 Beta occ. eigenvalues -- -1.13756 -0.95507 -0.90784 -0.85069 -0.80117 Beta occ. eigenvalues -- -0.77525 -0.71136 -0.66806 -0.60104 -0.59510 Beta occ. eigenvalues -- -0.56818 -0.56356 -0.55423 -0.53083 -0.51622 Beta occ. eigenvalues -- -0.49480 -0.49408 -0.47784 -0.45973 -0.44695 Beta occ. eigenvalues -- -0.44552 -0.43160 -0.42467 -0.39784 -0.36854 Beta occ. eigenvalues -- -0.33817 Beta virt. eigenvalues -- -0.02123 0.02462 0.03377 0.03531 0.04177 Beta virt. eigenvalues -- 0.05109 0.05382 0.05706 0.05891 0.06313 Beta virt. eigenvalues -- 0.07743 0.07911 0.08216 0.08458 0.10028 Beta virt. eigenvalues -- 0.10858 0.10985 0.11369 0.11430 0.12471 Beta virt. eigenvalues -- 0.12583 0.13349 0.13460 0.13773 0.14084 Beta virt. eigenvalues -- 0.14536 0.14777 0.14900 0.15325 0.15819 Beta virt. eigenvalues -- 0.16249 0.16695 0.17520 0.17962 0.18753 Beta virt. eigenvalues -- 0.19217 0.19381 0.20431 0.21148 0.21927 Beta virt. eigenvalues -- 0.22206 0.22267 0.22991 0.23182 0.23471 Beta virt. eigenvalues -- 0.23896 0.24792 0.24876 0.25336 0.25794 Beta virt. eigenvalues -- 0.25994 0.26720 0.27303 0.27458 0.28359 Beta virt. eigenvalues -- 0.28640 0.29101 0.29749 0.30188 0.30820 Beta virt. eigenvalues -- 0.31406 0.31859 0.32010 0.32861 0.33041 Beta virt. eigenvalues -- 0.33942 0.34208 0.34315 0.34953 0.35815 Beta virt. eigenvalues -- 0.36097 0.36676 0.37128 0.37507 0.37668 Beta virt. eigenvalues -- 0.38211 0.38834 0.38963 0.39172 0.39394 Beta virt. eigenvalues -- 0.40199 0.40615 0.40908 0.41068 0.41249 Beta virt. eigenvalues -- 0.41707 0.42011 0.42620 0.42694 0.43755 Beta virt. eigenvalues -- 0.44434 0.44595 0.45120 0.46021 0.46277 Beta virt. eigenvalues -- 0.46574 0.46816 0.47374 0.47816 0.47898 Beta virt. eigenvalues -- 0.48244 0.49535 0.49741 0.50354 0.50635 Beta virt. eigenvalues -- 0.51425 0.52339 0.52712 0.53156 0.53250 Beta virt. eigenvalues -- 0.53871 0.54224 0.54706 0.55681 0.56087 Beta virt. eigenvalues -- 0.56545 0.57302 0.57563 0.58434 0.58716 Beta virt. eigenvalues -- 0.59299 0.60184 0.60352 0.60906 0.61487 Beta virt. eigenvalues -- 0.61856 0.62645 0.62870 0.63653 0.64386 Beta virt. eigenvalues -- 0.65134 0.65807 0.66074 0.66873 0.67157 Beta virt. eigenvalues -- 0.68384 0.69155 0.69852 0.70727 0.71142 Beta virt. eigenvalues -- 0.71409 0.72013 0.73246 0.73948 0.74658 Beta virt. eigenvalues -- 0.75047 0.75421 0.76415 0.76721 0.77107 Beta virt. eigenvalues -- 0.77797 0.79036 0.79565 0.79970 0.80322 Beta virt. eigenvalues -- 0.80758 0.81657 0.82010 0.82572 0.83097 Beta virt. eigenvalues -- 0.83148 0.83710 0.84045 0.84526 0.85201 Beta virt. eigenvalues -- 0.85879 0.86821 0.87581 0.88065 0.88584 Beta virt. eigenvalues -- 0.88909 0.89641 0.90340 0.90560 0.91492 Beta virt. eigenvalues -- 0.91692 0.92147 0.93163 0.93601 0.94130 Beta virt. eigenvalues -- 0.95006 0.95301 0.96312 0.96590 0.97285 Beta virt. eigenvalues -- 0.97773 0.98819 0.99203 0.99960 1.00515 Beta virt. eigenvalues -- 1.01282 1.02549 1.02938 1.04040 1.04341 Beta virt. eigenvalues -- 1.04539 1.04665 1.05786 1.05926 1.06587 Beta virt. eigenvalues -- 1.06851 1.07640 1.08175 1.09168 1.10054 Beta virt. eigenvalues -- 1.10186 1.10797 1.11692 1.13013 1.13635 Beta virt. eigenvalues -- 1.14077 1.14551 1.14791 1.15294 1.16383 Beta virt. eigenvalues -- 1.17301 1.17414 1.18483 1.18601 1.19229 Beta virt. eigenvalues -- 1.19889 1.20606 1.22280 1.22652 1.22835 Beta virt. eigenvalues -- 1.24805 1.25292 1.25594 1.26335 1.26905 Beta virt. eigenvalues -- 1.27705 1.27987 1.28673 1.29915 1.30725 Beta virt. eigenvalues -- 1.31131 1.31603 1.32947 1.33579 1.34911 Beta virt. eigenvalues -- 1.35440 1.36163 1.36491 1.37773 1.38794 Beta virt. eigenvalues -- 1.39269 1.39572 1.40373 1.40801 1.41427 Beta virt. eigenvalues -- 1.42339 1.42820 1.43288 1.44672 1.45363 Beta virt. eigenvalues -- 1.46017 1.46791 1.47476 1.47969 1.48760 Beta virt. eigenvalues -- 1.49664 1.50800 1.51107 1.51619 1.52569 Beta virt. eigenvalues -- 1.53341 1.54374 1.54906 1.55687 1.56679 Beta virt. eigenvalues -- 1.57240 1.57904 1.58320 1.59162 1.59850 Beta virt. eigenvalues -- 1.59983 1.60837 1.60953 1.61666 1.62292 Beta virt. eigenvalues -- 1.62669 1.63825 1.64143 1.64875 1.66010 Beta virt. eigenvalues -- 1.66910 1.67467 1.67998 1.68969 1.69268 Beta virt. eigenvalues -- 1.69715 1.70504 1.70789 1.71406 1.71869 Beta virt. eigenvalues -- 1.73209 1.73892 1.75253 1.75718 1.76180 Beta virt. eigenvalues -- 1.77101 1.77822 1.78874 1.79115 1.79958 Beta virt. eigenvalues -- 1.80617 1.81794 1.81935 1.82428 1.83551 Beta virt. eigenvalues -- 1.84586 1.86357 1.86929 1.87386 1.88681 Beta virt. eigenvalues -- 1.89387 1.90215 1.90832 1.91639 1.93289 Beta virt. eigenvalues -- 1.93664 1.94580 1.95799 1.96755 1.97182 Beta virt. eigenvalues -- 1.98924 2.00063 2.00596 2.01628 2.02540 Beta virt. eigenvalues -- 2.02985 2.03953 2.04566 2.05633 2.06329 Beta virt. eigenvalues -- 2.07134 2.08248 2.08557 2.09020 2.09751 Beta virt. eigenvalues -- 2.10756 2.11620 2.12046 2.12348 2.14315 Beta virt. eigenvalues -- 2.14533 2.16153 2.16496 2.17402 2.18376 Beta virt. eigenvalues -- 2.18828 2.19863 2.21278 2.22229 2.22855 Beta virt. eigenvalues -- 2.23509 2.24699 2.25981 2.26289 2.26968 Beta virt. eigenvalues -- 2.27682 2.28894 2.30277 2.32436 2.32702 Beta virt. eigenvalues -- 2.33904 2.34297 2.36066 2.37229 2.38046 Beta virt. eigenvalues -- 2.38997 2.39512 2.40211 2.42163 2.44158 Beta virt. eigenvalues -- 2.45224 2.46990 2.48190 2.48966 2.49449 Beta virt. eigenvalues -- 2.53937 2.55699 2.56786 2.57143 2.58268 Beta virt. eigenvalues -- 2.60278 2.61951 2.63235 2.65065 2.66255 Beta virt. eigenvalues -- 2.70047 2.72350 2.73104 2.74517 2.77511 Beta virt. eigenvalues -- 2.79281 2.81476 2.81924 2.84291 2.86192 Beta virt. eigenvalues -- 2.88346 2.89183 2.92806 2.94194 2.96599 Beta virt. eigenvalues -- 2.98117 2.99966 3.02617 3.03551 3.05464 Beta virt. eigenvalues -- 3.07612 3.08839 3.09548 3.13413 3.16645 Beta virt. eigenvalues -- 3.19066 3.20174 3.23649 3.26202 3.28967 Beta virt. eigenvalues -- 3.30050 3.31017 3.33037 3.33600 3.34782 Beta virt. eigenvalues -- 3.35490 3.35901 3.38036 3.39205 3.40088 Beta virt. eigenvalues -- 3.43612 3.43919 3.45027 3.45914 3.48182 Beta virt. eigenvalues -- 3.48641 3.49430 3.50657 3.51669 3.52939 Beta virt. eigenvalues -- 3.54447 3.55026 3.55379 3.56168 3.57541 Beta virt. eigenvalues -- 3.58091 3.60245 3.61719 3.62365 3.63906 Beta virt. eigenvalues -- 3.64886 3.65616 3.66265 3.67556 3.68429 Beta virt. eigenvalues -- 3.69022 3.69942 3.70857 3.72118 3.73568 Beta virt. eigenvalues -- 3.74639 3.74918 3.77278 3.77804 3.78327 Beta virt. eigenvalues -- 3.79921 3.81247 3.82860 3.83299 3.83924 Beta virt. eigenvalues -- 3.85542 3.86022 3.87112 3.88175 3.89232 Beta virt. eigenvalues -- 3.91167 3.91919 3.93520 3.94739 3.96362 Beta virt. eigenvalues -- 3.97688 3.98982 3.99792 4.00111 4.01794 Beta virt. eigenvalues -- 4.02827 4.03625 4.05797 4.06963 4.08407 Beta virt. eigenvalues -- 4.09685 4.11125 4.12042 4.12551 4.13502 Beta virt. eigenvalues -- 4.14014 4.14637 4.16635 4.17273 4.18813 Beta virt. eigenvalues -- 4.19984 4.20872 4.22893 4.23686 4.25200 Beta virt. eigenvalues -- 4.27429 4.28978 4.30235 4.31171 4.31269 Beta virt. eigenvalues -- 4.32898 4.34574 4.37114 4.38314 4.41243 Beta virt. eigenvalues -- 4.41992 4.42906 4.43798 4.45444 4.46604 Beta virt. eigenvalues -- 4.47931 4.49324 4.50489 4.52038 4.52675 Beta virt. eigenvalues -- 4.53898 4.56217 4.57227 4.59009 4.60743 Beta virt. eigenvalues -- 4.60779 4.62186 4.62819 4.64312 4.65761 Beta virt. eigenvalues -- 4.66846 4.67253 4.67994 4.69248 4.71434 Beta virt. eigenvalues -- 4.73182 4.74255 4.76665 4.77513 4.77989 Beta virt. eigenvalues -- 4.79239 4.81811 4.83515 4.84764 4.86665 Beta virt. eigenvalues -- 4.87117 4.89513 4.90713 4.91859 4.93595 Beta virt. eigenvalues -- 4.95691 4.96076 4.97626 4.99030 5.01917 Beta virt. eigenvalues -- 5.03357 5.04521 5.05451 5.06287 5.08518 Beta virt. eigenvalues -- 5.09420 5.11602 5.14419 5.14706 5.15280 Beta virt. eigenvalues -- 5.15980 5.19644 5.21076 5.21620 5.22807 Beta virt. eigenvalues -- 5.23509 5.25166 5.27065 5.27417 5.28170 Beta virt. eigenvalues -- 5.30448 5.32050 5.32730 5.34298 5.34982 Beta virt. eigenvalues -- 5.36948 5.39159 5.40174 5.42254 5.44019 Beta virt. eigenvalues -- 5.45131 5.47720 5.48409 5.50097 5.52693 Beta virt. eigenvalues -- 5.52864 5.57408 5.59918 5.61331 5.63276 Beta virt. eigenvalues -- 5.66285 5.67612 5.70387 5.73406 5.76738 Beta virt. eigenvalues -- 5.79353 5.81738 5.82899 5.86778 5.89177 Beta virt. eigenvalues -- 5.89619 5.93793 5.95269 5.96184 5.99277 Beta virt. eigenvalues -- 6.01457 6.02824 6.05945 6.07011 6.08163 Beta virt. eigenvalues -- 6.09111 6.12185 6.19570 6.23608 6.24490 Beta virt. eigenvalues -- 6.25131 6.25837 6.35457 6.41092 6.44447 Beta virt. eigenvalues -- 6.46635 6.52171 6.56155 6.58338 6.59408 Beta virt. eigenvalues -- 6.62454 6.64444 6.65865 6.66992 6.69816 Beta virt. eigenvalues -- 6.70340 6.73585 6.75077 6.78453 6.80958 Beta virt. eigenvalues -- 6.81356 6.83383 6.91305 6.97295 7.00059 Beta virt. eigenvalues -- 7.05940 7.09388 7.19378 7.20809 7.21943 Beta virt. eigenvalues -- 7.27001 7.28569 7.30706 7.37242 7.44424 Beta virt. eigenvalues -- 7.47565 7.54331 7.65985 7.78732 7.96136 Beta virt. eigenvalues -- 7.97923 8.29093 8.34765 13.22211 14.66395 Beta virt. eigenvalues -- 16.62530 17.45622 17.63867 17.82559 18.29595 Beta virt. eigenvalues -- 18.41306 19.37687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.400489 0.454454 0.004441 -0.014130 -0.030700 -0.032185 2 C 0.454454 6.696514 0.435141 0.410783 -0.304464 0.020808 3 H 0.004441 0.435141 0.343062 0.008729 -0.014821 -0.011699 4 H -0.014130 0.410783 0.008729 0.365211 -0.033925 0.012832 5 C -0.030700 -0.304464 -0.014821 -0.033925 5.575100 -0.416634 6 C -0.032185 0.020808 -0.011699 0.012832 -0.416634 6.518305 7 H -0.010824 0.007877 -0.006499 0.008009 -0.139694 0.517475 8 H -0.025207 -0.098409 -0.008013 -0.001759 -0.066629 0.353242 9 C 0.003074 -0.018907 0.005851 -0.001433 0.120200 -0.177223 10 H -0.001451 -0.005119 0.000848 -0.000408 -0.030134 0.036421 11 H 0.001264 0.005995 0.001173 0.000065 -0.006969 -0.195592 12 C 0.003812 0.003407 0.000551 -0.000687 0.004228 0.101634 13 H -0.000099 -0.001338 -0.000198 -0.000113 0.003508 0.065225 14 H 0.001009 0.005894 0.000864 0.000005 -0.012641 -0.052924 15 C -0.003365 -0.084004 -0.017914 -0.024630 -0.245156 -0.054370 16 H -0.000080 -0.033723 -0.007333 -0.003610 -0.001841 -0.001107 17 H 0.000792 0.010848 0.001171 -0.000717 -0.078615 -0.050664 18 H -0.000807 -0.025107 -0.001852 -0.009108 -0.046962 -0.005050 19 O 0.007309 0.038609 -0.001939 -0.002941 -0.481124 0.056215 20 H 0.005603 -0.002004 -0.001082 0.000906 0.024594 -0.020017 21 O 0.000333 0.005903 0.000406 0.000215 0.001826 -0.001550 22 O 0.000196 -0.001333 -0.000011 -0.000060 -0.000722 -0.013336 7 8 9 10 11 12 1 H -0.010824 -0.025207 0.003074 -0.001451 0.001264 0.003812 2 C 0.007877 -0.098409 -0.018907 -0.005119 0.005995 0.003407 3 H -0.006499 -0.008013 0.005851 0.000848 0.001173 0.000551 4 H 0.008009 -0.001759 -0.001433 -0.000408 0.000065 -0.000687 5 C -0.139694 -0.066629 0.120200 -0.030134 -0.006969 0.004228 6 C 0.517475 0.353242 -0.177223 0.036421 -0.195592 0.101634 7 H 0.864228 -0.118238 -0.226318 0.005396 -0.124208 0.013442 8 H -0.118238 0.599201 -0.020127 -0.016503 0.008625 -0.030359 9 C -0.226318 -0.020127 6.100281 0.385133 0.529508 -0.099990 10 H 0.005396 -0.016503 0.385133 0.437235 -0.062113 -0.072528 11 H -0.124208 0.008625 0.529508 -0.062113 0.759130 -0.087730 12 C 0.013442 -0.030359 -0.099990 -0.072528 -0.087730 6.015497 13 H 0.013227 0.007215 -0.132267 0.006076 -0.122835 0.441796 14 H -0.032330 0.011195 0.091553 -0.027054 0.092535 0.150758 15 C -0.012449 0.036768 -0.029257 0.005862 -0.001085 -0.009049 16 H -0.021651 0.008918 0.009424 -0.000126 0.001543 0.000369 17 H 0.011373 -0.003075 -0.013736 -0.007252 -0.006599 0.000291 18 H -0.005319 0.002129 0.003089 -0.000320 0.001358 0.000993 19 O 0.026201 0.009527 0.015636 0.016208 -0.007563 -0.036863 20 H -0.000130 -0.002433 0.003524 0.002451 -0.000369 -0.003231 21 O -0.002182 -0.059718 0.043960 0.020630 -0.025348 -0.006013 22 O -0.002140 0.009244 0.009251 0.001956 -0.000732 -0.145362 13 14 15 16 17 18 1 H -0.000099 0.001009 -0.003365 -0.000080 0.000792 -0.000807 2 C -0.001338 0.005894 -0.084004 -0.033723 0.010848 -0.025107 3 H -0.000198 0.000864 -0.017914 -0.007333 0.001171 -0.001852 4 H -0.000113 0.000005 -0.024630 -0.003610 -0.000717 -0.009108 5 C 0.003508 -0.012641 -0.245156 -0.001841 -0.078615 -0.046962 6 C 0.065225 -0.052924 -0.054370 -0.001107 -0.050664 -0.005050 7 H 0.013227 -0.032330 -0.012449 -0.021651 0.011373 -0.005319 8 H 0.007215 0.011195 0.036768 0.008918 -0.003075 0.002129 9 C -0.132267 0.091553 -0.029257 0.009424 -0.013736 0.003089 10 H 0.006076 -0.027054 0.005862 -0.000126 -0.007252 -0.000320 11 H -0.122835 0.092535 -0.001085 0.001543 -0.006599 0.001358 12 C 0.441796 0.150758 -0.009049 0.000369 0.000291 0.000993 13 H 0.662149 -0.216799 0.002274 0.000228 0.001559 -0.000349 14 H -0.216799 0.606746 -0.005768 -0.000388 -0.000394 0.000751 15 C 0.002274 -0.005768 6.451259 0.415309 0.429712 0.449248 16 H 0.000228 -0.000388 0.415309 0.358553 -0.022678 0.026129 17 H 0.001559 -0.000394 0.429712 -0.022678 0.427525 -0.005499 18 H -0.000349 0.000751 0.449248 0.026129 -0.005499 0.347843 19 O 0.004449 -0.033993 0.096233 -0.004377 0.032392 -0.000632 20 H -0.000896 -0.000838 -0.003786 -0.002480 0.006611 -0.001846 21 O 0.003310 0.001861 -0.001062 -0.000004 -0.000069 -0.000039 22 O 0.002500 0.069487 -0.000226 0.000057 -0.000157 -0.000058 19 20 21 22 1 H 0.007309 0.005603 0.000333 0.000196 2 C 0.038609 -0.002004 0.005903 -0.001333 3 H -0.001939 -0.001082 0.000406 -0.000011 4 H -0.002941 0.000906 0.000215 -0.000060 5 C -0.481124 0.024594 0.001826 -0.000722 6 C 0.056215 -0.020017 -0.001550 -0.013336 7 H 0.026201 -0.000130 -0.002182 -0.002140 8 H 0.009527 -0.002433 -0.059718 0.009244 9 C 0.015636 0.003524 0.043960 0.009251 10 H 0.016208 0.002451 0.020630 0.001956 11 H -0.007563 -0.000369 -0.025348 -0.000732 12 C -0.036863 -0.003231 -0.006013 -0.145362 13 H 0.004449 -0.000896 0.003310 0.002500 14 H -0.033993 -0.000838 0.001861 0.069487 15 C 0.096233 -0.003786 -0.001062 -0.000226 16 H -0.004377 -0.002480 -0.000004 0.000057 17 H 0.032392 0.006611 -0.000069 -0.000157 18 H -0.000632 -0.001846 -0.000039 -0.000058 19 O 8.786627 0.194613 -0.005286 -0.000882 20 H 0.194613 0.720106 0.000714 0.000276 21 O -0.005286 0.000714 8.458812 -0.293360 22 O -0.000882 0.000276 -0.293360 8.767733 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000845 -0.002482 -0.001106 0.000412 0.000409 0.000306 2 C -0.002482 0.007835 0.002355 -0.000381 -0.001888 0.006144 3 H -0.001106 0.002355 0.000877 0.000085 -0.000926 0.001811 4 H 0.000412 -0.000381 0.000085 -0.000183 0.000367 -0.000510 5 C 0.000409 -0.001888 -0.000926 0.000367 0.009484 -0.000274 6 C 0.000306 0.006144 0.001811 -0.000510 -0.000274 -0.000395 7 H -0.000082 0.004150 0.002011 -0.000020 0.003497 -0.026576 8 H 0.001179 -0.008421 -0.001595 -0.000295 -0.000464 -0.004579 9 C -0.000636 -0.002561 -0.001644 0.000517 -0.000726 0.007133 10 H 0.000015 -0.000436 -0.000100 0.000018 -0.001096 -0.001201 11 H -0.000148 -0.000949 -0.000173 -0.000008 -0.003935 0.026943 12 C 0.000656 -0.001423 -0.000119 -0.000092 -0.000814 -0.006764 13 H 0.000080 0.000647 0.000021 0.000058 0.002736 -0.010563 14 H -0.000375 -0.000579 0.000009 -0.000080 -0.004226 0.013570 15 C 0.000875 -0.002317 -0.001019 0.000117 -0.001859 -0.004603 16 H 0.000367 -0.001295 -0.000994 -0.000104 -0.004590 -0.003349 17 H -0.000139 0.000700 0.000226 0.000123 0.002990 0.001220 18 H -0.000009 -0.000379 -0.000093 0.000043 -0.000039 0.000260 19 O 0.000502 0.000056 0.000399 -0.000434 -0.000305 -0.004547 20 H -0.000171 -0.000259 -0.000129 0.000249 0.000114 0.000153 21 O -0.000514 0.001774 0.000075 0.000162 0.000779 0.009345 22 O 0.000097 -0.000851 -0.000045 -0.000092 0.000315 -0.003150 7 8 9 10 11 12 1 H -0.000082 0.001179 -0.000636 0.000015 -0.000148 0.000656 2 C 0.004150 -0.008421 -0.002561 -0.000436 -0.000949 -0.001423 3 H 0.002011 -0.001595 -0.001644 -0.000100 -0.000173 -0.000119 4 H -0.000020 -0.000295 0.000517 0.000018 -0.000008 -0.000092 5 C 0.003497 -0.000464 -0.000726 -0.001096 -0.003935 -0.000814 6 C -0.026576 -0.004579 0.007133 -0.001201 0.026943 -0.006764 7 H 0.012935 -0.014661 0.029261 -0.000592 -0.002847 -0.001904 8 H -0.014661 0.038742 -0.018996 0.003004 0.004309 0.002771 9 C 0.029261 -0.018996 0.029966 0.004963 -0.026026 -0.016951 10 H -0.000592 0.003004 0.004963 0.002497 0.003774 -0.009648 11 H -0.002847 0.004309 -0.026026 0.003774 -0.001126 -0.005669 12 C -0.001904 0.002771 -0.016951 -0.009648 -0.005669 -0.012926 13 H -0.000860 -0.003736 -0.006513 -0.007991 0.006995 0.024933 14 H 0.001686 0.005319 -0.012251 0.002878 -0.003723 0.005264 15 C -0.005044 0.003111 0.005112 0.001047 0.001882 -0.000242 16 H -0.002346 0.001514 0.002638 -0.000133 0.000479 0.000316 17 H 0.001227 -0.000636 -0.000743 0.000597 -0.000115 -0.000846 18 H -0.000071 0.000130 -0.000220 -0.000203 -0.000009 0.000243 19 O -0.002790 0.001985 0.003618 0.000925 0.001362 -0.002111 20 H 0.000527 -0.000059 -0.000142 -0.000070 -0.000170 0.000545 21 O 0.002205 -0.014339 0.019171 0.000554 -0.000600 0.001578 22 O 0.000128 0.004368 -0.005870 -0.000540 0.000203 0.000903 13 14 15 16 17 18 1 H 0.000080 -0.000375 0.000875 0.000367 -0.000139 -0.000009 2 C 0.000647 -0.000579 -0.002317 -0.001295 0.000700 -0.000379 3 H 0.000021 0.000009 -0.001019 -0.000994 0.000226 -0.000093 4 H 0.000058 -0.000080 0.000117 -0.000104 0.000123 0.000043 5 C 0.002736 -0.004226 -0.001859 -0.004590 0.002990 -0.000039 6 C -0.010563 0.013570 -0.004603 -0.003349 0.001220 0.000260 7 H -0.000860 0.001686 -0.005044 -0.002346 0.001227 -0.000071 8 H -0.003736 0.005319 0.003111 0.001514 -0.000636 0.000130 9 C -0.006513 -0.012251 0.005112 0.002638 -0.000743 -0.000220 10 H -0.007991 0.002878 0.001047 -0.000133 0.000597 -0.000203 11 H 0.006995 -0.003723 0.001882 0.000479 -0.000115 -0.000009 12 C 0.024933 0.005264 -0.000242 0.000316 -0.000846 0.000243 13 H 0.015291 0.001637 -0.001052 0.000001 -0.000402 0.000041 14 H 0.001637 0.007108 0.001028 -0.000312 0.000549 -0.000040 15 C -0.001052 0.001028 0.002220 0.004289 -0.003660 0.000550 16 H 0.000001 -0.000312 0.004289 0.006697 -0.003691 0.000384 17 H -0.000402 0.000549 -0.003660 -0.003691 0.003306 -0.000597 18 H 0.000041 -0.000040 0.000550 0.000384 -0.000597 0.000046 19 O -0.002104 0.003593 -0.000506 0.000363 -0.000265 0.000219 20 H 0.000103 -0.000884 0.000159 -0.000126 0.000129 -0.000216 21 O -0.018891 -0.014149 -0.000196 -0.000145 0.000103 -0.000018 22 O 0.008324 0.006430 0.000258 0.000019 0.000027 0.000005 19 20 21 22 1 H 0.000502 -0.000171 -0.000514 0.000097 2 C 0.000056 -0.000259 0.001774 -0.000851 3 H 0.000399 -0.000129 0.000075 -0.000045 4 H -0.000434 0.000249 0.000162 -0.000092 5 C -0.000305 0.000114 0.000779 0.000315 6 C -0.004547 0.000153 0.009345 -0.003150 7 H -0.002790 0.000527 0.002205 0.000128 8 H 0.001985 -0.000059 -0.014339 0.004368 9 C 0.003618 -0.000142 0.019171 -0.005870 10 H 0.000925 -0.000070 0.000554 -0.000540 11 H 0.001362 -0.000170 -0.000600 0.000203 12 C -0.002111 0.000545 0.001578 0.000903 13 H -0.002104 0.000103 -0.018891 0.008324 14 H 0.003593 -0.000884 -0.014149 0.006430 15 C -0.000506 0.000159 -0.000196 0.000258 16 H 0.000363 -0.000126 -0.000145 0.000019 17 H -0.000265 0.000129 0.000103 0.000027 18 H 0.000219 -0.000216 -0.000018 0.000005 19 O -0.000818 0.000664 -0.000004 0.000606 20 H 0.000664 -0.000056 -0.000208 0.000067 21 O -0.000004 -0.000208 0.462333 -0.160256 22 O 0.000606 0.000067 -0.160256 0.854886 Mulliken charges and spin densities: 1 2 1 H 0.236071 0.000079 2 C -1.521827 -0.000560 3 H 0.269123 -0.000074 4 H 0.286767 -0.000050 5 C 2.181575 -0.000449 6 C -0.649805 0.000374 7 H 0.234751 -0.000165 8 H 0.404407 -0.001349 9 C -0.601226 0.009099 10 H 0.304793 -0.001740 11 H 0.239947 0.000449 12 C -0.244966 -0.022300 13 H 0.261376 0.008755 14 H 0.350469 0.012452 15 C -1.394544 0.000150 16 H 0.278865 -0.000018 17 H 0.267182 0.000104 18 H 0.271410 0.000028 19 O -0.708418 0.000408 20 H 0.079716 0.000220 21 O -0.143341 0.288756 22 O -0.402323 0.705833 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.729866 -0.000606 5 C 2.181575 -0.000449 6 C -0.010647 -0.001140 9 C -0.056486 0.007807 12 C 0.366879 -0.001093 15 C -0.577088 0.000264 19 O -0.628703 0.000629 21 O -0.143341 0.288756 22 O -0.402323 0.705833 Electronic spatial extent (au): = 1635.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1981 Y= 1.6601 Z= 0.1975 Tot= 4.5187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9196 YY= -55.1811 ZZ= -54.5401 XY= 6.0199 XZ= -0.5987 YZ= -0.5737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3727 YY= 2.3658 ZZ= 3.0069 XY= 6.0199 XZ= -0.5987 YZ= -0.5737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.4908 YYY= -3.7483 ZZZ= 7.6714 XYY= 5.1543 XXY= 10.4923 XXZ= 9.5034 XZZ= -2.0885 YZZ= -2.9100 YYZ= 2.5488 XYZ= 4.2670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1631.4706 YYYY= -345.8807 ZZZZ= -223.7314 XXXY= 53.4556 XXXZ= -18.6082 YYYX= -3.1913 YYYZ= -2.0434 ZZZX= -17.8435 ZZZY= -14.2355 XXYY= -312.0465 XXZZ= -275.6749 YYZZ= -92.7576 XXYZ= -9.7927 YYXZ= -4.7144 ZZXY= 5.1553 N-N= 4.915441085185D+02 E-N=-2.063357323667D+03 KE= 4.593146410622D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00012 -0.00004 -0.00004 2 C(13) 0.00001 0.01457 0.00520 0.00486 3 H(1) 0.00000 0.01364 0.00487 0.00455 4 H(1) 0.00000 0.00271 0.00097 0.00090 5 C(13) 0.00006 0.06193 0.02210 0.02066 6 C(13) 0.00009 0.10427 0.03721 0.03478 7 H(1) -0.00001 -0.03109 -0.01109 -0.01037 8 H(1) 0.00010 0.46263 0.16508 0.15432 9 C(13) -0.00098 -1.09955 -0.39235 -0.36677 10 H(1) -0.00039 -1.75561 -0.62644 -0.58561 11 H(1) -0.00016 -0.69718 -0.24877 -0.23256 12 C(13) -0.01059 -11.90984 -4.24973 -3.97269 13 H(1) 0.00570 25.46579 9.08683 8.49447 14 H(1) 0.00481 21.48789 7.66741 7.16759 15 C(13) -0.00001 -0.00582 -0.00208 -0.00194 16 H(1) 0.00001 0.02506 0.00894 0.00836 17 H(1) 0.00000 -0.01356 -0.00484 -0.00452 18 H(1) 0.00001 0.05259 0.01877 0.01754 19 O(17) 0.00105 -0.63393 -0.22620 -0.21146 20 H(1) 0.00001 0.04241 0.01513 0.01414 21 O(17) 0.04006 -24.28118 -8.66413 -8.09933 22 O(17) 0.03995 -24.21488 -8.64047 -8.07722 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001762 -0.000721 -0.001041 2 Atom 0.001659 -0.000818 -0.000841 3 Atom 0.001181 -0.000642 -0.000539 4 Atom 0.001080 -0.000515 -0.000565 5 Atom 0.002780 -0.001591 -0.001189 6 Atom 0.005336 -0.002150 -0.003187 7 Atom 0.002241 -0.001336 -0.000905 8 Atom 0.008042 -0.004605 -0.003438 9 Atom 0.004005 0.000502 -0.004508 10 Atom 0.001808 0.000607 -0.002415 11 Atom 0.001003 0.002550 -0.003552 12 Atom 0.003617 -0.001137 -0.002480 13 Atom -0.005778 0.007698 -0.001920 14 Atom 0.007029 -0.008357 0.001328 15 Atom 0.001273 -0.000571 -0.000702 16 Atom 0.000958 -0.000403 -0.000555 17 Atom 0.001069 -0.000343 -0.000725 18 Atom 0.000908 -0.000440 -0.000469 19 Atom 0.003708 -0.002111 -0.001597 20 Atom 0.001658 -0.001063 -0.000595 21 Atom 0.095524 0.716129 -0.811652 22 Atom 0.152887 1.303929 -1.456816 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000988 0.000396 0.000120 2 Atom 0.000371 0.000245 0.000021 3 Atom 0.000166 0.000478 0.000039 4 Atom 0.000278 -0.000026 -0.000010 5 Atom -0.000291 -0.000379 -0.000085 6 Atom -0.002910 0.001428 -0.000184 7 Atom -0.001213 0.001759 -0.000578 8 Atom 0.000841 0.004692 0.000361 9 Atom -0.006222 -0.000455 -0.000244 10 Atom -0.003415 -0.000665 0.000470 11 Atom -0.006085 0.002683 -0.002900 12 Atom -0.013442 -0.008012 0.007426 13 Atom -0.008299 -0.003857 0.010355 14 Atom -0.005691 -0.012042 0.003467 15 Atom -0.000647 -0.000177 0.000057 16 Atom -0.000503 0.000146 -0.000056 17 Atom -0.000911 -0.000307 0.000150 18 Atom -0.000287 -0.000223 0.000040 19 Atom 0.000372 -0.001290 0.000091 20 Atom 0.000175 -0.001084 -0.000097 21 Atom 1.181310 -0.156892 -0.136151 22 Atom 2.168989 -0.230582 -0.273209 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.588 -0.210 -0.196 -0.2527 0.3751 0.8919 1 H(1) Bbb -0.0011 -0.564 -0.201 -0.188 -0.2431 0.8676 -0.4337 Bcc 0.0022 1.153 0.411 0.385 0.9365 0.3265 0.1281 Baa -0.0009 -0.119 -0.042 -0.040 -0.1719 0.7793 0.6026 2 C(13) Bbb -0.0009 -0.114 -0.041 -0.038 0.0127 -0.6099 0.7924 Bcc 0.0017 0.233 0.083 0.078 0.9850 0.1439 0.0950 Baa -0.0007 -0.355 -0.127 -0.118 -0.2628 0.4108 0.8730 3 H(1) Bbb -0.0007 -0.349 -0.125 -0.117 0.0271 0.9076 -0.4189 Bcc 0.0013 0.704 0.251 0.235 0.9645 0.0864 0.2497 Baa -0.0006 -0.304 -0.108 -0.101 -0.0855 0.5848 0.8066 4 H(1) Bbb -0.0006 -0.298 -0.106 -0.099 -0.1441 0.7938 -0.5908 Bcc 0.0011 0.601 0.215 0.201 0.9859 0.1668 -0.0164 Baa -0.0016 -0.220 -0.078 -0.073 0.0853 0.9637 0.2531 5 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.0729 -0.2594 0.9630 Bcc 0.0028 0.380 0.136 0.127 0.9937 -0.0637 -0.0923 Baa -0.0036 -0.480 -0.171 -0.160 -0.2901 -0.4840 0.8256 6 C(13) Bbb -0.0030 -0.397 -0.142 -0.132 0.1922 0.8156 0.5457 Bcc 0.0065 0.877 0.313 0.293 0.9375 -0.3170 0.1436 Baa -0.0017 -0.927 -0.331 -0.309 -0.0241 0.7967 0.6038 7 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.4789 -0.5394 0.6926 Bcc 0.0034 1.818 0.649 0.607 0.8776 -0.2725 0.3945 Baa -0.0051 -2.731 -0.975 -0.911 -0.3261 -0.1247 0.9371 8 H(1) Bbb -0.0047 -2.484 -0.886 -0.829 -0.1012 0.9902 0.0966 Bcc 0.0098 5.215 1.861 1.740 0.9399 0.0634 0.3355 Baa -0.0049 -0.651 -0.232 -0.217 0.3659 0.4619 0.8079 9 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 0.4798 0.6502 -0.5891 Bcc 0.0087 1.170 0.418 0.390 0.7974 -0.6032 -0.0163 Baa -0.0025 -1.346 -0.480 -0.449 0.2407 0.1178 0.9634 10 H(1) Bbb -0.0022 -1.197 -0.427 -0.399 0.6015 0.7609 -0.2433 Bcc 0.0048 2.543 0.907 0.848 0.7618 -0.6381 -0.1123 Baa -0.0048 -2.561 -0.914 -0.854 -0.3442 0.0840 0.9351 11 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 0.6937 0.6940 0.1930 Bcc 0.0091 4.876 1.740 1.627 -0.6327 0.7151 -0.2972 Baa -0.0125 -1.672 -0.597 -0.558 0.6100 0.7866 -0.0956 12 C(13) Bbb -0.0077 -1.032 -0.368 -0.344 0.3976 -0.1994 0.8956 Bcc 0.0202 2.704 0.965 0.902 0.6855 -0.5843 -0.4344 Baa -0.0101 -5.384 -1.921 -1.796 0.7581 0.5540 -0.3441 13 H(1) Bbb -0.0077 -4.115 -1.468 -1.373 0.5439 -0.2461 0.8022 Bcc 0.0178 9.499 3.390 3.169 -0.3597 0.7953 0.4879 Baa -0.0103 -5.495 -1.961 -1.833 0.3933 0.9093 0.1362 14 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 0.5091 -0.3387 0.7913 Bcc 0.0182 9.712 3.465 3.240 0.7656 -0.2419 -0.5961 Baa -0.0008 -0.104 -0.037 -0.035 0.2993 0.9539 -0.0233 15 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0877 -0.0032 0.9961 Bcc 0.0015 0.200 0.072 0.067 0.9501 -0.3002 -0.0846 Baa -0.0006 -0.307 -0.110 -0.103 0.1512 0.6713 0.7256 16 H(1) Bbb -0.0006 -0.300 -0.107 -0.100 -0.2881 -0.6723 0.6820 Bcc 0.0011 0.607 0.217 0.202 0.9456 -0.3121 0.0917 Baa -0.0008 -0.421 -0.150 -0.141 0.4465 0.8933 0.0514 17 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 0.1093 -0.1115 0.9877 Bcc 0.0016 0.836 0.298 0.279 0.8881 -0.4354 -0.1475 Baa -0.0005 -0.270 -0.096 -0.090 0.2304 0.4751 0.8492 18 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 0.0951 0.8576 -0.5055 Bcc 0.0010 0.535 0.191 0.178 0.9684 -0.1973 -0.1524 Baa -0.0022 0.161 0.057 0.054 -0.1518 0.8836 -0.4430 19 O(17) Bbb -0.0018 0.131 0.047 0.044 0.1719 0.4650 0.8685 Bcc 0.0040 -0.291 -0.104 -0.097 0.9734 0.0557 -0.2225 Baa -0.0011 -0.580 -0.207 -0.193 0.0980 0.9131 0.3958 20 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 0.3659 -0.4029 0.8389 Bcc 0.0021 1.124 0.401 0.375 0.9255 0.0626 -0.3736 Baa -0.8635 62.483 22.295 20.842 0.5521 -0.3476 0.7579 21 O(17) Bbb -0.7806 56.483 20.155 18.841 -0.5687 0.5077 0.6471 Bcc 1.6441 -118.966 -42.450 -39.683 0.6097 0.7883 -0.0827 Baa -1.5226 110.176 39.314 36.751 0.7464 -0.5344 0.3965 22 O(17) Bbb -1.4784 106.979 38.173 35.684 -0.2705 0.3007 0.9146 Bcc 3.0011 -217.155 -77.486 -72.435 0.6080 0.7899 -0.0799 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M008\\0,2\H,-1.7168535 886,-2.1559223555,-0.7724357099\C,-2.3634599908,-1.292759523,-0.618453 7953\H,-2.7793046332,-0.9919482505,-1.5806886212\H,-3.1938497677,-1.59 27617599,0.0246653964\C,-1.5755388689,-0.1507950461,0.0185861322\C,-0. 4202424914,0.2478112048,-0.9067096942\H,-0.8625862445,0.6797579996,-1. 805835802\H,0.096307005,-0.6596441052,-1.225323244\C,0.6043023647,1.22 72284889,-0.32635472\H,0.1226485443,1.94969163,0.333333402\H,1.0531676 991,1.8060862593,-1.1354669201\C,1.720271812,0.5719465523,0.4585597519 \H,2.3645188995,1.3070989049,0.9405087674\H,1.349166044,-0.1393353345, 1.1912594427\C,-2.5045366507,1.0274100143,0.3073232223\H,-2.949991742, 1.4070093885,-0.6127286902\H,-1.9729562179,1.8409917444,0.7983920626\H ,-3.3166105628,0.7137081975,0.9665074922\O,-0.98139468,-0.6008364842,1 .2382298138\H,-1.6760985437,-0.9005886395,1.8258860059\O,2.5455007585, -0.1575122713,-0.4859241552\O,3.4841318552,-0.8310636148,0.1099398625\ \Version=EM64L-G09RevD.01\State=2-A\HF=-462.0444278\S2=0.754581\S2-1=0 .\S2A=0.750014\RMSD=5.002e-09\RMSF=2.195e-05\Dipole=-1.6497598,0.65294 22,0.1121515\Quadrupole=-3.9900574,1.7701045,2.219953,4.4874884,-0.264 5396,-0.4862059\PG=C01 [X(C6H13O3)]\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 5 days 0 hours 17 minutes 16.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 22:00:29 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r008-avtz.chk" ---- M008 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.7168535886,-2.1559223555,-0.7724357099 C,0,-2.3634599908,-1.292759523,-0.6184537953 H,0,-2.7793046332,-0.9919482505,-1.5806886212 H,0,-3.1938497677,-1.5927617599,0.0246653964 C,0,-1.5755388689,-0.1507950461,0.0185861322 C,0,-0.4202424914,0.2478112048,-0.9067096942 H,0,-0.8625862445,0.6797579996,-1.805835802 H,0,0.096307005,-0.6596441052,-1.225323244 C,0,0.6043023647,1.2272284889,-0.32635472 H,0,0.1226485443,1.94969163,0.333333402 H,0,1.0531676991,1.8060862593,-1.1354669201 C,0,1.720271812,0.5719465523,0.4585597519 H,0,2.3645188995,1.3070989049,0.9405087674 H,0,1.349166044,-0.1393353345,1.1912594427 C,0,-2.5045366507,1.0274100143,0.3073232223 H,0,-2.949991742,1.4070093885,-0.6127286902 H,0,-1.9729562179,1.8409917444,0.7983920626 H,0,-3.3166105628,0.7137081975,0.9665074922 O,0,-0.98139468,-0.6008364842,1.2382298138 H,0,-1.6760985437,-0.9005886395,1.8258860059 O,0,2.5455007585,-0.1575122713,-0.4859241552 O,0,3.4841318552,-0.8310636148,0.1099398625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5329 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5279 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4294 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5316 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5136 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4509 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.958 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.2999 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6722 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4706 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2007 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.7803 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0172 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6165 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3661 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 109.99 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5766 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8262 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4785 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.5284 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1453 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.459 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.2137 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2824 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2851 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0035 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.9427 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.4729 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.3852 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1854 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.3841 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.1094 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9094 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.4146 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.4241 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.1991 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 106.9046 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.7051 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9391 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.3802 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1644 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6539 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7913 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.786 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6931 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8887 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.1177 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -176.706 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.2489 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.3343 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.842 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.7009 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -179.9417 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.7654 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 63.6917 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 66.8299 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -47.5198 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -170.6806 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -55.2507 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -169.6004 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 67.2388 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -174.8533 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 70.797 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -52.3637 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.0616 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 177.7682 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.2155 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.6605 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.5097 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.9376 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 178.4522 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 57.282 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -62.2707 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -58.9959 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -177.1743 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.7416 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -35.3196 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -152.1849 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 86.3306 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 86.0396 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -30.8256 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -152.3101 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -158.1963 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 84.9384 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -36.546 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -173.9468 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -49.3033 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 69.0068 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -50.3636 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 74.2799 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -167.41 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 63.8221 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -171.5344 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -53.2243 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -175.6723 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 64.0543 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -54.3598 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.716854 -2.155922 -0.772436 2 6 0 -2.363460 -1.292760 -0.618454 3 1 0 -2.779305 -0.991948 -1.580689 4 1 0 -3.193850 -1.592762 0.024665 5 6 0 -1.575539 -0.150795 0.018586 6 6 0 -0.420242 0.247811 -0.906710 7 1 0 -0.862586 0.679758 -1.805836 8 1 0 0.096307 -0.659644 -1.225323 9 6 0 0.604302 1.227228 -0.326355 10 1 0 0.122649 1.949692 0.333333 11 1 0 1.053168 1.806086 -1.135467 12 6 0 1.720272 0.571947 0.458560 13 1 0 2.364519 1.307099 0.940509 14 1 0 1.349166 -0.139335 1.191259 15 6 0 -2.504537 1.027410 0.307323 16 1 0 -2.949992 1.407009 -0.612729 17 1 0 -1.972956 1.840992 0.798392 18 1 0 -3.316611 0.713708 0.966507 19 8 0 -0.981395 -0.600836 1.238230 20 1 0 -1.676099 -0.900589 1.825886 21 8 0 2.545501 -0.157512 -0.485924 22 8 0 3.484132 -0.831064 0.109940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089431 0.000000 3 H 1.771133 1.090555 0.000000 4 H 1.770321 1.092314 1.763515 0.000000 5 C 2.160144 1.526670 2.171237 2.167541 0.000000 6 C 2.734441 2.496506 2.748895 3.456597 1.532896 7 H 3.136682 2.748331 2.553253 3.734953 2.127589 8 H 2.394057 2.611432 2.916480 3.641196 2.145066 9 C 4.127040 3.904264 4.236378 4.743577 2.601853 10 H 4.632770 4.195250 4.553906 4.862449 2.719366 11 H 4.847919 4.641497 4.766032 5.561945 3.474381 12 C 4.557461 4.616704 5.181746 5.387283 3.402690 13 H 5.619991 5.616352 6.172599 6.335884 4.301099 14 H 4.162115 4.288245 5.045286 4.910436 3.151062 15 C 3.452525 2.502030 2.778110 2.724032 1.527931 16 H 3.773674 2.762753 2.592504 3.076421 2.171275 17 H 4.302140 3.461263 3.786261 3.725573 2.175604 18 H 3.717247 2.728830 3.112261 2.494382 2.162695 19 O 2.646123 2.415810 3.366266 2.711386 1.429362 20 H 2.885966 2.569253 3.581921 2.455009 1.959244 21 O 4.716291 5.040262 5.499850 5.938079 4.151812 22 O 5.439126 5.910842 6.489587 6.721822 5.106014 6 7 8 9 10 6 C 0.000000 7 H 1.091180 0.000000 8 H 1.091702 1.746559 0.000000 9 C 1.531588 2.154147 2.150928 0.000000 10 H 2.174588 2.675717 3.039529 1.090473 0.000000 11 H 2.156731 2.321233 2.646409 1.091430 1.744667 12 C 2.559458 3.436607 2.643774 1.513563 2.113354 13 H 3.505596 4.283710 3.701850 2.170181 2.409890 14 H 2.771672 3.813836 2.771326 2.173815 2.569906 15 C 2.534942 2.698574 3.458257 3.179049 2.784490 16 H 2.798177 2.511904 3.731791 3.570341 3.260469 17 H 2.802948 3.059965 3.824978 2.878198 2.149338 18 H 3.480654 3.702604 4.282315 4.160379 3.709052 19 O 2.373997 3.304599 2.689608 2.881698 2.922831 20 H 3.219173 4.043353 3.536856 3.789456 3.686096 21 O 3.022744 3.749433 2.607182 2.389816 3.313865 22 O 4.176324 4.984650 3.645500 3.566558 4.368303 11 12 13 14 15 11 H 0.000000 12 C 2.123452 0.000000 13 H 2.505655 1.089852 0.000000 14 H 3.047283 1.086504 1.784934 0.000000 15 C 3.917300 4.251979 4.918013 4.122337 0.000000 16 H 4.056822 4.863779 5.537739 4.912058 1.090423 17 H 3.591442 3.919936 4.372520 3.887485 1.088872 18 H 4.970568 5.064414 5.712094 4.748438 1.091969 19 O 3.945524 3.046688 3.863158 2.376279 2.416141 20 H 4.852277 3.946299 4.688749 3.183470 2.590274 21 O 2.550428 1.450918 2.052450 2.060216 5.247491 22 O 3.796733 2.280609 2.552473 2.491148 6.273519 16 17 18 19 20 16 H 0.000000 17 H 1.770367 0.000000 18 H 1.763253 1.761942 0.000000 19 O 3.366432 2.671924 2.693528 0.000000 20 H 3.590913 2.942810 2.456779 0.958021 0.000000 21 O 5.715264 5.104894 6.101879 3.950726 4.870167 22 O 6.850487 6.115035 7.026388 4.611613 5.438500 21 22 21 O 0.000000 22 O 1.299905 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.701337 -2.181785 -0.727982 2 6 0 -2.350610 -1.315943 -0.602992 3 1 0 -2.756395 -1.040321 -1.576994 4 1 0 -3.187539 -1.600719 0.038572 5 6 0 -1.570997 -0.156978 0.013228 6 6 0 -0.406251 0.219673 -0.909415 7 1 0 -0.839374 0.627954 -1.823956 8 1 0 0.114805 -0.694827 -1.199247 9 6 0 0.610780 1.215052 -0.343172 10 1 0 0.121155 1.953347 0.292688 11 1 0 1.067664 1.773806 -1.161873 12 6 0 1.718993 0.581601 0.470141 13 1 0 2.357107 1.329727 0.940135 14 1 0 1.340849 -0.111363 1.216666 15 6 0 -2.504481 1.026813 0.261862 16 1 0 -2.940426 1.382227 -0.672298 17 1 0 -1.979220 1.853409 0.737763 18 1 0 -3.323252 0.728777 0.920031 19 8 0 -0.989524 -0.574971 1.250260 20 1 0 -1.690176 -0.860707 1.837837 21 8 0 2.555259 -0.170424 -0.446528 22 8 0 3.488208 -0.827210 0.176361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1157737 0.7798417 0.7421391 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 491.5586051354 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 = 491.5441085185 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r008-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044427843 A.U. after 2 cycles NFock= 2 Conv=0.68D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12522562D+03 **** Warning!!: The largest beta MO coefficient is 0.12368389D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.72D+01 1.24D+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= 6.25D+00 3.17D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.49D-01 1.20D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-02 1.06D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-04 1.45D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-06 1.15D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.50D-08 8.98D-06. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.41D-10 6.57D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.37D-12 7.08D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.70D-14 8.26D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.21D-15 4.46D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.39D-15 7.92D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.56D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 515 with 69 vectors. Isotropic polarizability for W= 0.000000 89.69 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 -- -19.36355 -19.31054 -19.25947 -10.35445 -10.33666 Alpha occ. eigenvalues -- -10.29557 -10.28881 -10.28351 -10.28152 -1.29761 Alpha occ. eigenvalues -- -1.13758 -0.98098 -0.91174 -0.85884 -0.80119 Alpha occ. eigenvalues -- -0.78151 -0.71458 -0.66937 -0.61529 -0.60841 Alpha occ. eigenvalues -- -0.58775 -0.56895 -0.55885 -0.53826 -0.51896 Alpha occ. eigenvalues -- -0.51501 -0.49608 -0.47954 -0.47254 -0.45421 Alpha occ. eigenvalues -- -0.44709 -0.43550 -0.42986 -0.40070 -0.36924 Alpha occ. eigenvalues -- -0.35746 -0.35340 Alpha virt. eigenvalues -- 0.02458 0.03353 0.03528 0.04134 0.05062 Alpha virt. eigenvalues -- 0.05361 0.05684 0.05874 0.06248 0.07715 Alpha virt. eigenvalues -- 0.07881 0.08179 0.08413 0.10020 0.10818 Alpha virt. eigenvalues -- 0.10979 0.11300 0.11414 0.12463 0.12547 Alpha virt. eigenvalues -- 0.13326 0.13350 0.13763 0.14042 0.14509 Alpha virt. eigenvalues -- 0.14667 0.14827 0.15227 0.15713 0.16206 Alpha virt. eigenvalues -- 0.16668 0.17390 0.17900 0.18697 0.19139 Alpha virt. eigenvalues -- 0.19343 0.20289 0.20944 0.21874 0.22135 Alpha virt. eigenvalues -- 0.22236 0.22911 0.23087 0.23275 0.23637 Alpha virt. eigenvalues -- 0.24410 0.24711 0.25233 0.25733 0.25830 Alpha virt. eigenvalues -- 0.26660 0.27056 0.27379 0.28213 0.28492 Alpha virt. eigenvalues -- 0.29088 0.29720 0.30060 0.30607 0.31366 Alpha virt. eigenvalues -- 0.31761 0.31944 0.32780 0.33031 0.33902 Alpha virt. eigenvalues -- 0.34183 0.34293 0.34909 0.35765 0.36089 Alpha virt. eigenvalues -- 0.36646 0.37104 0.37477 0.37615 0.38167 Alpha virt. eigenvalues -- 0.38783 0.38911 0.39146 0.39359 0.40134 Alpha virt. eigenvalues -- 0.40604 0.40893 0.41049 0.41243 0.41675 Alpha virt. eigenvalues -- 0.41936 0.42588 0.42674 0.43732 0.44426 Alpha virt. eigenvalues -- 0.44532 0.45066 0.46012 0.46258 0.46566 Alpha virt. eigenvalues -- 0.46745 0.47333 0.47771 0.47889 0.48199 Alpha virt. eigenvalues -- 0.49516 0.49694 0.50329 0.50587 0.51381 Alpha virt. eigenvalues -- 0.52295 0.52677 0.53143 0.53229 0.53833 Alpha virt. eigenvalues -- 0.54183 0.54665 0.55667 0.56051 0.56513 Alpha virt. eigenvalues -- 0.57284 0.57490 0.58404 0.58666 0.59266 Alpha virt. eigenvalues -- 0.60126 0.60319 0.60872 0.61470 0.61811 Alpha virt. eigenvalues -- 0.62616 0.62767 0.63641 0.64345 0.65099 Alpha virt. eigenvalues -- 0.65765 0.66030 0.66812 0.67130 0.68304 Alpha virt. eigenvalues -- 0.69139 0.69801 0.70584 0.71104 0.71360 Alpha virt. eigenvalues -- 0.71966 0.73154 0.73925 0.74496 0.75009 Alpha virt. eigenvalues -- 0.75395 0.76176 0.76418 0.77024 0.77759 Alpha virt. eigenvalues -- 0.78984 0.79509 0.79951 0.80080 0.80695 Alpha virt. eigenvalues -- 0.81612 0.81920 0.82403 0.83014 0.83049 Alpha virt. eigenvalues -- 0.83531 0.84026 0.84342 0.85067 0.85843 Alpha virt. eigenvalues -- 0.86774 0.87544 0.88046 0.88504 0.88827 Alpha virt. eigenvalues -- 0.89582 0.90224 0.90510 0.91460 0.91626 Alpha virt. eigenvalues -- 0.92095 0.93134 0.93575 0.94078 0.94947 Alpha virt. eigenvalues -- 0.95232 0.96226 0.96569 0.97242 0.97755 Alpha virt. eigenvalues -- 0.98746 0.99140 0.99865 1.00464 1.01144 Alpha virt. eigenvalues -- 1.02444 1.02681 1.03962 1.04272 1.04435 Alpha virt. eigenvalues -- 1.04609 1.05649 1.05884 1.06431 1.06833 Alpha virt. eigenvalues -- 1.07523 1.08149 1.09043 1.10014 1.10046 Alpha virt. eigenvalues -- 1.10766 1.11671 1.13004 1.13582 1.14013 Alpha virt. eigenvalues -- 1.14434 1.14726 1.15227 1.16278 1.17285 Alpha virt. eigenvalues -- 1.17324 1.18388 1.18569 1.19178 1.19869 Alpha virt. eigenvalues -- 1.20596 1.22246 1.22599 1.22821 1.24763 Alpha virt. eigenvalues -- 1.25189 1.25519 1.26252 1.26861 1.27635 Alpha virt. eigenvalues -- 1.27965 1.28601 1.29859 1.30712 1.31090 Alpha virt. eigenvalues -- 1.31497 1.32923 1.33534 1.34845 1.35318 Alpha virt. eigenvalues -- 1.36096 1.36454 1.37681 1.38670 1.39221 Alpha virt. eigenvalues -- 1.39442 1.40315 1.40747 1.41119 1.42285 Alpha virt. eigenvalues -- 1.42800 1.43241 1.44480 1.45305 1.45912 Alpha virt. eigenvalues -- 1.46714 1.47462 1.47885 1.48599 1.49650 Alpha virt. eigenvalues -- 1.50727 1.51080 1.51543 1.52556 1.53257 Alpha virt. eigenvalues -- 1.54346 1.54890 1.55636 1.56670 1.57203 Alpha virt. eigenvalues -- 1.57820 1.58266 1.59151 1.59799 1.59946 Alpha virt. eigenvalues -- 1.60776 1.60924 1.61637 1.62249 1.62534 Alpha virt. eigenvalues -- 1.63797 1.64087 1.64808 1.65981 1.66833 Alpha virt. eigenvalues -- 1.67443 1.67930 1.68930 1.69212 1.69637 Alpha virt. eigenvalues -- 1.70341 1.70743 1.71338 1.71830 1.73113 Alpha virt. eigenvalues -- 1.73838 1.75207 1.75687 1.76138 1.77069 Alpha virt. eigenvalues -- 1.77794 1.78822 1.79005 1.79873 1.80589 Alpha virt. eigenvalues -- 1.81763 1.81893 1.82364 1.83457 1.84551 Alpha virt. eigenvalues -- 1.86290 1.86838 1.87307 1.88541 1.89353 Alpha virt. eigenvalues -- 1.90187 1.90764 1.91528 1.93253 1.93592 Alpha virt. eigenvalues -- 1.94473 1.95709 1.96697 1.97139 1.98496 Alpha virt. eigenvalues -- 1.99751 2.00476 2.01388 2.02471 2.02908 Alpha virt. eigenvalues -- 2.03675 2.04447 2.05511 2.06161 2.07090 Alpha virt. eigenvalues -- 2.07773 2.08484 2.08895 2.09418 2.10507 Alpha virt. eigenvalues -- 2.11295 2.11556 2.12100 2.14057 2.14313 Alpha virt. eigenvalues -- 2.15592 2.16128 2.17104 2.17866 2.18680 Alpha virt. eigenvalues -- 2.19543 2.20469 2.22015 2.22439 2.23102 Alpha virt. eigenvalues -- 2.24430 2.25829 2.26081 2.26572 2.27415 Alpha virt. eigenvalues -- 2.28662 2.30127 2.32340 2.32421 2.33787 Alpha virt. eigenvalues -- 2.34075 2.35901 2.36876 2.37450 2.38833 Alpha virt. eigenvalues -- 2.39262 2.40092 2.41859 2.44041 2.45110 Alpha virt. eigenvalues -- 2.46782 2.48063 2.48745 2.49344 2.53827 Alpha virt. eigenvalues -- 2.55558 2.56635 2.57080 2.57844 2.60168 Alpha virt. eigenvalues -- 2.61619 2.62952 2.64941 2.66077 2.69533 Alpha virt. eigenvalues -- 2.72054 2.72763 2.74401 2.77308 2.79186 Alpha virt. eigenvalues -- 2.81304 2.81787 2.83733 2.85999 2.87939 Alpha virt. eigenvalues -- 2.88961 2.92696 2.94040 2.96361 2.98036 Alpha virt. eigenvalues -- 2.99668 3.01917 3.03516 3.05232 3.07548 Alpha virt. eigenvalues -- 3.08759 3.09477 3.13328 3.16411 3.18814 Alpha virt. eigenvalues -- 3.19763 3.22444 3.26127 3.28901 3.29911 Alpha virt. eigenvalues -- 3.30908 3.32969 3.33473 3.34715 3.35395 Alpha virt. eigenvalues -- 3.35822 3.37938 3.38850 3.40027 3.43304 Alpha virt. eigenvalues -- 3.43759 3.44972 3.45852 3.48038 3.48543 Alpha virt. eigenvalues -- 3.49278 3.50604 3.51653 3.52919 3.54406 Alpha virt. eigenvalues -- 3.54943 3.55302 3.56131 3.57502 3.58058 Alpha virt. eigenvalues -- 3.60198 3.61667 3.62266 3.63887 3.64854 Alpha virt. eigenvalues -- 3.65589 3.66241 3.67521 3.68404 3.68988 Alpha virt. eigenvalues -- 3.69902 3.70819 3.72090 3.73539 3.74628 Alpha virt. eigenvalues -- 3.74868 3.77239 3.77755 3.78300 3.79885 Alpha virt. eigenvalues -- 3.81218 3.82790 3.83257 3.83893 3.85477 Alpha virt. eigenvalues -- 3.85974 3.87085 3.88104 3.89170 3.91119 Alpha virt. eigenvalues -- 3.91880 3.93478 3.94605 3.96306 3.97591 Alpha virt. eigenvalues -- 3.98960 3.99718 4.00037 4.01622 4.02712 Alpha virt. eigenvalues -- 4.03547 4.05775 4.06885 4.08329 4.09379 Alpha virt. eigenvalues -- 4.11037 4.12024 4.12279 4.13421 4.13873 Alpha virt. eigenvalues -- 4.14564 4.16507 4.17232 4.18658 4.19651 Alpha virt. eigenvalues -- 4.20778 4.22578 4.23367 4.25127 4.27268 Alpha virt. eigenvalues -- 4.28864 4.30010 4.30771 4.31094 4.32696 Alpha virt. eigenvalues -- 4.34316 4.36752 4.38159 4.41001 4.41924 Alpha virt. eigenvalues -- 4.42405 4.43395 4.45090 4.46531 4.47829 Alpha virt. eigenvalues -- 4.49063 4.49346 4.51786 4.52607 4.53698 Alpha virt. eigenvalues -- 4.55889 4.56880 4.58870 4.60224 4.60426 Alpha virt. eigenvalues -- 4.62076 4.62782 4.63513 4.65686 4.66471 Alpha virt. eigenvalues -- 4.67169 4.67842 4.69207 4.71402 4.73103 Alpha virt. eigenvalues -- 4.74056 4.76505 4.77439 4.77892 4.79177 Alpha virt. eigenvalues -- 4.81755 4.83450 4.84685 4.86593 4.87080 Alpha virt. eigenvalues -- 4.89464 4.90616 4.91764 4.93473 4.95617 Alpha virt. eigenvalues -- 4.95983 4.97509 4.98920 5.01850 5.03254 Alpha virt. eigenvalues -- 5.04420 5.05433 5.06267 5.08449 5.09383 Alpha virt. eigenvalues -- 5.11584 5.14371 5.14673 5.15254 5.15906 Alpha virt. eigenvalues -- 5.19613 5.21062 5.21572 5.22766 5.23422 Alpha virt. eigenvalues -- 5.25114 5.27023 5.27394 5.28093 5.30426 Alpha virt. eigenvalues -- 5.31944 5.32669 5.34215 5.34931 5.36910 Alpha virt. eigenvalues -- 5.39143 5.40110 5.42225 5.43995 5.45120 Alpha virt. eigenvalues -- 5.47687 5.48398 5.50027 5.52657 5.52838 Alpha virt. eigenvalues -- 5.57384 5.59884 5.61302 5.63155 5.66222 Alpha virt. eigenvalues -- 5.67358 5.70205 5.73318 5.75881 5.79329 Alpha virt. eigenvalues -- 5.81588 5.82869 5.86578 5.89013 5.89398 Alpha virt. eigenvalues -- 5.93057 5.95075 5.95982 5.98324 6.00773 Alpha virt. eigenvalues -- 6.02333 6.05634 6.06806 6.07849 6.09059 Alpha virt. eigenvalues -- 6.11986 6.17733 6.19629 6.22237 6.22942 Alpha virt. eigenvalues -- 6.24931 6.34622 6.40850 6.41708 6.45031 Alpha virt. eigenvalues -- 6.51731 6.55249 6.58094 6.59333 6.60353 Alpha virt. eigenvalues -- 6.64351 6.64636 6.66486 6.68524 6.69738 Alpha virt. eigenvalues -- 6.72906 6.74810 6.76366 6.77614 6.78834 Alpha virt. eigenvalues -- 6.81444 6.89493 6.94611 6.95692 7.05814 Alpha virt. eigenvalues -- 7.09307 7.17078 7.18038 7.21414 7.26072 Alpha virt. eigenvalues -- 7.27923 7.28383 7.35886 7.43885 7.44916 Alpha virt. eigenvalues -- 7.54324 7.65962 7.77684 7.95423 7.97418 Alpha virt. eigenvalues -- 8.28185 8.34628 13.19280 14.64977 16.62520 Alpha virt. eigenvalues -- 17.45626 17.63865 17.82559 18.29602 18.41310 Alpha virt. eigenvalues -- 19.37687 Beta occ. eigenvalues -- -19.35457 -19.29384 -19.25946 -10.35445 -10.33701 Beta occ. eigenvalues -- -10.29558 -10.28880 -10.28351 -10.28152 -1.26919 Beta occ. eigenvalues -- -1.13756 -0.95507 -0.90784 -0.85069 -0.80117 Beta occ. eigenvalues -- -0.77525 -0.71136 -0.66806 -0.60104 -0.59510 Beta occ. eigenvalues -- -0.56818 -0.56356 -0.55423 -0.53083 -0.51622 Beta occ. eigenvalues -- -0.49480 -0.49408 -0.47784 -0.45973 -0.44695 Beta occ. eigenvalues -- -0.44552 -0.43160 -0.42467 -0.39784 -0.36854 Beta occ. eigenvalues -- -0.33817 Beta virt. eigenvalues -- -0.02123 0.02462 0.03377 0.03531 0.04177 Beta virt. eigenvalues -- 0.05109 0.05382 0.05706 0.05891 0.06313 Beta virt. eigenvalues -- 0.07743 0.07911 0.08216 0.08458 0.10028 Beta virt. eigenvalues -- 0.10858 0.10985 0.11369 0.11430 0.12471 Beta virt. eigenvalues -- 0.12583 0.13349 0.13460 0.13773 0.14084 Beta virt. eigenvalues -- 0.14536 0.14777 0.14900 0.15325 0.15819 Beta virt. eigenvalues -- 0.16249 0.16695 0.17521 0.17962 0.18753 Beta virt. eigenvalues -- 0.19217 0.19381 0.20431 0.21148 0.21927 Beta virt. eigenvalues -- 0.22206 0.22267 0.22991 0.23182 0.23471 Beta virt. eigenvalues -- 0.23896 0.24792 0.24876 0.25336 0.25794 Beta virt. eigenvalues -- 0.25994 0.26720 0.27303 0.27458 0.28359 Beta virt. eigenvalues -- 0.28640 0.29101 0.29749 0.30188 0.30820 Beta virt. eigenvalues -- 0.31406 0.31859 0.32010 0.32861 0.33041 Beta virt. eigenvalues -- 0.33942 0.34208 0.34315 0.34953 0.35815 Beta virt. eigenvalues -- 0.36097 0.36676 0.37128 0.37507 0.37668 Beta virt. eigenvalues -- 0.38211 0.38834 0.38963 0.39172 0.39394 Beta virt. eigenvalues -- 0.40199 0.40615 0.40908 0.41068 0.41249 Beta virt. eigenvalues -- 0.41707 0.42011 0.42620 0.42694 0.43755 Beta virt. eigenvalues -- 0.44434 0.44595 0.45120 0.46021 0.46277 Beta virt. eigenvalues -- 0.46574 0.46816 0.47374 0.47816 0.47898 Beta virt. eigenvalues -- 0.48244 0.49535 0.49741 0.50354 0.50635 Beta virt. eigenvalues -- 0.51425 0.52339 0.52712 0.53156 0.53250 Beta virt. eigenvalues -- 0.53871 0.54224 0.54706 0.55681 0.56087 Beta virt. eigenvalues -- 0.56545 0.57302 0.57563 0.58434 0.58716 Beta virt. eigenvalues -- 0.59299 0.60184 0.60352 0.60906 0.61487 Beta virt. eigenvalues -- 0.61856 0.62645 0.62870 0.63653 0.64386 Beta virt. eigenvalues -- 0.65134 0.65807 0.66074 0.66873 0.67157 Beta virt. eigenvalues -- 0.68384 0.69155 0.69852 0.70727 0.71142 Beta virt. eigenvalues -- 0.71409 0.72013 0.73246 0.73948 0.74658 Beta virt. eigenvalues -- 0.75047 0.75421 0.76415 0.76721 0.77107 Beta virt. eigenvalues -- 0.77797 0.79036 0.79565 0.79970 0.80322 Beta virt. eigenvalues -- 0.80758 0.81657 0.82010 0.82572 0.83097 Beta virt. eigenvalues -- 0.83148 0.83710 0.84045 0.84526 0.85201 Beta virt. eigenvalues -- 0.85879 0.86821 0.87581 0.88065 0.88584 Beta virt. eigenvalues -- 0.88909 0.89641 0.90340 0.90560 0.91492 Beta virt. eigenvalues -- 0.91692 0.92147 0.93163 0.93601 0.94130 Beta virt. eigenvalues -- 0.95006 0.95301 0.96312 0.96590 0.97285 Beta virt. eigenvalues -- 0.97773 0.98819 0.99203 0.99960 1.00515 Beta virt. eigenvalues -- 1.01282 1.02549 1.02938 1.04040 1.04341 Beta virt. eigenvalues -- 1.04539 1.04665 1.05786 1.05926 1.06587 Beta virt. eigenvalues -- 1.06851 1.07640 1.08175 1.09168 1.10054 Beta virt. eigenvalues -- 1.10186 1.10797 1.11692 1.13013 1.13635 Beta virt. eigenvalues -- 1.14077 1.14551 1.14791 1.15294 1.16383 Beta virt. eigenvalues -- 1.17301 1.17414 1.18483 1.18601 1.19229 Beta virt. eigenvalues -- 1.19889 1.20606 1.22280 1.22652 1.22835 Beta virt. eigenvalues -- 1.24805 1.25292 1.25594 1.26335 1.26905 Beta virt. eigenvalues -- 1.27705 1.27987 1.28673 1.29915 1.30725 Beta virt. eigenvalues -- 1.31131 1.31603 1.32947 1.33579 1.34911 Beta virt. eigenvalues -- 1.35440 1.36163 1.36491 1.37773 1.38794 Beta virt. eigenvalues -- 1.39269 1.39572 1.40373 1.40801 1.41427 Beta virt. eigenvalues -- 1.42339 1.42820 1.43288 1.44672 1.45363 Beta virt. eigenvalues -- 1.46017 1.46791 1.47476 1.47969 1.48760 Beta virt. eigenvalues -- 1.49664 1.50800 1.51107 1.51619 1.52569 Beta virt. eigenvalues -- 1.53341 1.54374 1.54906 1.55687 1.56679 Beta virt. eigenvalues -- 1.57240 1.57904 1.58320 1.59162 1.59850 Beta virt. eigenvalues -- 1.59983 1.60837 1.60953 1.61666 1.62292 Beta virt. eigenvalues -- 1.62669 1.63825 1.64143 1.64875 1.66010 Beta virt. eigenvalues -- 1.66910 1.67467 1.67998 1.68969 1.69268 Beta virt. eigenvalues -- 1.69715 1.70504 1.70789 1.71406 1.71869 Beta virt. eigenvalues -- 1.73209 1.73892 1.75253 1.75718 1.76180 Beta virt. eigenvalues -- 1.77101 1.77822 1.78874 1.79115 1.79958 Beta virt. eigenvalues -- 1.80617 1.81794 1.81935 1.82428 1.83551 Beta virt. eigenvalues -- 1.84586 1.86357 1.86929 1.87386 1.88681 Beta virt. eigenvalues -- 1.89387 1.90215 1.90832 1.91639 1.93289 Beta virt. eigenvalues -- 1.93664 1.94580 1.95799 1.96755 1.97182 Beta virt. eigenvalues -- 1.98924 2.00063 2.00596 2.01628 2.02540 Beta virt. eigenvalues -- 2.02985 2.03953 2.04566 2.05633 2.06329 Beta virt. eigenvalues -- 2.07134 2.08248 2.08557 2.09020 2.09751 Beta virt. eigenvalues -- 2.10756 2.11620 2.12046 2.12348 2.14315 Beta virt. eigenvalues -- 2.14533 2.16153 2.16496 2.17402 2.18376 Beta virt. eigenvalues -- 2.18828 2.19863 2.21278 2.22229 2.22855 Beta virt. eigenvalues -- 2.23509 2.24699 2.25981 2.26289 2.26968 Beta virt. eigenvalues -- 2.27682 2.28894 2.30277 2.32436 2.32702 Beta virt. eigenvalues -- 2.33904 2.34297 2.36066 2.37229 2.38046 Beta virt. eigenvalues -- 2.38997 2.39512 2.40211 2.42163 2.44158 Beta virt. eigenvalues -- 2.45224 2.46990 2.48190 2.48966 2.49449 Beta virt. eigenvalues -- 2.53937 2.55699 2.56786 2.57143 2.58268 Beta virt. eigenvalues -- 2.60278 2.61951 2.63235 2.65065 2.66255 Beta virt. eigenvalues -- 2.70047 2.72350 2.73104 2.74517 2.77511 Beta virt. eigenvalues -- 2.79281 2.81476 2.81924 2.84291 2.86192 Beta virt. eigenvalues -- 2.88346 2.89183 2.92806 2.94194 2.96599 Beta virt. eigenvalues -- 2.98117 2.99966 3.02617 3.03551 3.05464 Beta virt. eigenvalues -- 3.07612 3.08839 3.09548 3.13413 3.16645 Beta virt. eigenvalues -- 3.19066 3.20174 3.23649 3.26202 3.28967 Beta virt. eigenvalues -- 3.30050 3.31017 3.33037 3.33600 3.34782 Beta virt. eigenvalues -- 3.35490 3.35901 3.38036 3.39205 3.40088 Beta virt. eigenvalues -- 3.43612 3.43919 3.45027 3.45914 3.48182 Beta virt. eigenvalues -- 3.48641 3.49430 3.50657 3.51669 3.52939 Beta virt. eigenvalues -- 3.54447 3.55026 3.55379 3.56168 3.57541 Beta virt. eigenvalues -- 3.58091 3.60245 3.61719 3.62365 3.63906 Beta virt. eigenvalues -- 3.64886 3.65616 3.66265 3.67556 3.68429 Beta virt. eigenvalues -- 3.69022 3.69942 3.70857 3.72118 3.73568 Beta virt. eigenvalues -- 3.74639 3.74918 3.77278 3.77804 3.78327 Beta virt. eigenvalues -- 3.79921 3.81247 3.82860 3.83299 3.83924 Beta virt. eigenvalues -- 3.85542 3.86022 3.87112 3.88175 3.89232 Beta virt. eigenvalues -- 3.91167 3.91919 3.93520 3.94739 3.96362 Beta virt. eigenvalues -- 3.97688 3.98982 3.99792 4.00111 4.01794 Beta virt. eigenvalues -- 4.02827 4.03625 4.05797 4.06963 4.08407 Beta virt. eigenvalues -- 4.09685 4.11125 4.12042 4.12551 4.13502 Beta virt. eigenvalues -- 4.14014 4.14637 4.16635 4.17273 4.18813 Beta virt. eigenvalues -- 4.19984 4.20872 4.22893 4.23686 4.25200 Beta virt. eigenvalues -- 4.27429 4.28978 4.30235 4.31171 4.31269 Beta virt. eigenvalues -- 4.32898 4.34574 4.37114 4.38314 4.41243 Beta virt. eigenvalues -- 4.41992 4.42906 4.43798 4.45444 4.46604 Beta virt. eigenvalues -- 4.47931 4.49324 4.50489 4.52038 4.52675 Beta virt. eigenvalues -- 4.53898 4.56217 4.57227 4.59009 4.60743 Beta virt. eigenvalues -- 4.60779 4.62186 4.62819 4.64312 4.65761 Beta virt. eigenvalues -- 4.66846 4.67253 4.67994 4.69248 4.71434 Beta virt. eigenvalues -- 4.73182 4.74255 4.76665 4.77513 4.77989 Beta virt. eigenvalues -- 4.79239 4.81811 4.83515 4.84764 4.86665 Beta virt. eigenvalues -- 4.87117 4.89513 4.90713 4.91859 4.93595 Beta virt. eigenvalues -- 4.95691 4.96076 4.97626 4.99030 5.01917 Beta virt. eigenvalues -- 5.03357 5.04521 5.05451 5.06287 5.08518 Beta virt. eigenvalues -- 5.09420 5.11602 5.14419 5.14706 5.15280 Beta virt. eigenvalues -- 5.15980 5.19644 5.21076 5.21620 5.22807 Beta virt. eigenvalues -- 5.23509 5.25166 5.27065 5.27417 5.28170 Beta virt. eigenvalues -- 5.30448 5.32050 5.32730 5.34298 5.34982 Beta virt. eigenvalues -- 5.36948 5.39159 5.40174 5.42254 5.44019 Beta virt. eigenvalues -- 5.45131 5.47720 5.48409 5.50097 5.52693 Beta virt. eigenvalues -- 5.52864 5.57408 5.59918 5.61331 5.63276 Beta virt. eigenvalues -- 5.66285 5.67612 5.70387 5.73406 5.76738 Beta virt. eigenvalues -- 5.79353 5.81738 5.82898 5.86778 5.89177 Beta virt. eigenvalues -- 5.89619 5.93793 5.95269 5.96184 5.99277 Beta virt. eigenvalues -- 6.01457 6.02824 6.05945 6.07011 6.08163 Beta virt. eigenvalues -- 6.09111 6.12185 6.19570 6.23608 6.24490 Beta virt. eigenvalues -- 6.25131 6.25837 6.35457 6.41092 6.44447 Beta virt. eigenvalues -- 6.46635 6.52171 6.56155 6.58338 6.59408 Beta virt. eigenvalues -- 6.62454 6.64444 6.65865 6.66992 6.69816 Beta virt. eigenvalues -- 6.70340 6.73585 6.75077 6.78453 6.80958 Beta virt. eigenvalues -- 6.81356 6.83383 6.91305 6.97295 7.00059 Beta virt. eigenvalues -- 7.05940 7.09388 7.19378 7.20809 7.21943 Beta virt. eigenvalues -- 7.27001 7.28569 7.30706 7.37242 7.44424 Beta virt. eigenvalues -- 7.47565 7.54331 7.65985 7.78732 7.96136 Beta virt. eigenvalues -- 7.97923 8.29093 8.34765 13.22211 14.66395 Beta virt. eigenvalues -- 16.62530 17.45622 17.63867 17.82559 18.29595 Beta virt. eigenvalues -- 18.41306 19.37687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.400490 0.454454 0.004441 -0.014130 -0.030701 -0.032185 2 C 0.454454 6.696515 0.435141 0.410783 -0.304464 0.020808 3 H 0.004441 0.435141 0.343062 0.008729 -0.014821 -0.011699 4 H -0.014130 0.410783 0.008729 0.365211 -0.033925 0.012832 5 C -0.030701 -0.304464 -0.014821 -0.033925 5.575097 -0.416633 6 C -0.032185 0.020808 -0.011699 0.012832 -0.416633 6.518305 7 H -0.010824 0.007877 -0.006499 0.008009 -0.139693 0.517474 8 H -0.025207 -0.098409 -0.008013 -0.001759 -0.066629 0.353242 9 C 0.003074 -0.018907 0.005851 -0.001433 0.120199 -0.177223 10 H -0.001451 -0.005119 0.000848 -0.000408 -0.030134 0.036421 11 H 0.001264 0.005995 0.001173 0.000065 -0.006969 -0.195592 12 C 0.003812 0.003407 0.000551 -0.000687 0.004229 0.101634 13 H -0.000099 -0.001338 -0.000198 -0.000113 0.003509 0.065225 14 H 0.001009 0.005894 0.000864 0.000005 -0.012641 -0.052924 15 C -0.003365 -0.084004 -0.017914 -0.024630 -0.245156 -0.054370 16 H -0.000080 -0.033723 -0.007333 -0.003610 -0.001841 -0.001107 17 H 0.000792 0.010848 0.001171 -0.000717 -0.078615 -0.050664 18 H -0.000807 -0.025107 -0.001852 -0.009108 -0.046962 -0.005050 19 O 0.007309 0.038608 -0.001939 -0.002941 -0.481123 0.056215 20 H 0.005603 -0.002004 -0.001082 0.000906 0.024594 -0.020017 21 O 0.000333 0.005903 0.000406 0.000215 0.001826 -0.001550 22 O 0.000196 -0.001333 -0.000011 -0.000060 -0.000722 -0.013336 7 8 9 10 11 12 1 H -0.010824 -0.025207 0.003074 -0.001451 0.001264 0.003812 2 C 0.007877 -0.098409 -0.018907 -0.005119 0.005995 0.003407 3 H -0.006499 -0.008013 0.005851 0.000848 0.001173 0.000551 4 H 0.008009 -0.001759 -0.001433 -0.000408 0.000065 -0.000687 5 C -0.139693 -0.066629 0.120199 -0.030134 -0.006969 0.004229 6 C 0.517474 0.353242 -0.177223 0.036421 -0.195592 0.101634 7 H 0.864227 -0.118237 -0.226319 0.005396 -0.124207 0.013443 8 H -0.118237 0.599201 -0.020127 -0.016503 0.008624 -0.030360 9 C -0.226319 -0.020127 6.100282 0.385133 0.529508 -0.099990 10 H 0.005396 -0.016503 0.385133 0.437235 -0.062113 -0.072528 11 H -0.124207 0.008624 0.529508 -0.062113 0.759130 -0.087731 12 C 0.013443 -0.030360 -0.099990 -0.072528 -0.087731 6.015498 13 H 0.013227 0.007215 -0.132267 0.006076 -0.122835 0.441796 14 H -0.032330 0.011195 0.091554 -0.027054 0.092535 0.150758 15 C -0.012449 0.036768 -0.029257 0.005862 -0.001084 -0.009049 16 H -0.021651 0.008918 0.009424 -0.000126 0.001543 0.000369 17 H 0.011373 -0.003075 -0.013736 -0.007252 -0.006599 0.000291 18 H -0.005319 0.002129 0.003089 -0.000320 0.001358 0.000993 19 O 0.026201 0.009527 0.015636 0.016208 -0.007563 -0.036863 20 H -0.000130 -0.002433 0.003524 0.002451 -0.000369 -0.003231 21 O -0.002182 -0.059718 0.043960 0.020630 -0.025347 -0.006013 22 O -0.002140 0.009244 0.009251 0.001956 -0.000732 -0.145362 13 14 15 16 17 18 1 H -0.000099 0.001009 -0.003365 -0.000080 0.000792 -0.000807 2 C -0.001338 0.005894 -0.084004 -0.033723 0.010848 -0.025107 3 H -0.000198 0.000864 -0.017914 -0.007333 0.001171 -0.001852 4 H -0.000113 0.000005 -0.024630 -0.003610 -0.000717 -0.009108 5 C 0.003509 -0.012641 -0.245156 -0.001841 -0.078615 -0.046962 6 C 0.065225 -0.052924 -0.054370 -0.001107 -0.050664 -0.005050 7 H 0.013227 -0.032330 -0.012449 -0.021651 0.011373 -0.005319 8 H 0.007215 0.011195 0.036768 0.008918 -0.003075 0.002129 9 C -0.132267 0.091554 -0.029257 0.009424 -0.013736 0.003089 10 H 0.006076 -0.027054 0.005862 -0.000126 -0.007252 -0.000320 11 H -0.122835 0.092535 -0.001084 0.001543 -0.006599 0.001358 12 C 0.441796 0.150758 -0.009049 0.000369 0.000291 0.000993 13 H 0.662150 -0.216799 0.002274 0.000228 0.001559 -0.000349 14 H -0.216799 0.606747 -0.005768 -0.000388 -0.000394 0.000751 15 C 0.002274 -0.005768 6.451259 0.415309 0.429712 0.449248 16 H 0.000228 -0.000388 0.415309 0.358553 -0.022677 0.026129 17 H 0.001559 -0.000394 0.429712 -0.022677 0.427525 -0.005499 18 H -0.000349 0.000751 0.449248 0.026129 -0.005499 0.347843 19 O 0.004449 -0.033993 0.096233 -0.004377 0.032392 -0.000632 20 H -0.000896 -0.000838 -0.003786 -0.002480 0.006611 -0.001846 21 O 0.003310 0.001861 -0.001062 -0.000004 -0.000069 -0.000039 22 O 0.002500 0.069487 -0.000226 0.000057 -0.000157 -0.000058 19 20 21 22 1 H 0.007309 0.005603 0.000333 0.000196 2 C 0.038608 -0.002004 0.005903 -0.001333 3 H -0.001939 -0.001082 0.000406 -0.000011 4 H -0.002941 0.000906 0.000215 -0.000060 5 C -0.481123 0.024594 0.001826 -0.000722 6 C 0.056215 -0.020017 -0.001550 -0.013336 7 H 0.026201 -0.000130 -0.002182 -0.002140 8 H 0.009527 -0.002433 -0.059718 0.009244 9 C 0.015636 0.003524 0.043960 0.009251 10 H 0.016208 0.002451 0.020630 0.001956 11 H -0.007563 -0.000369 -0.025347 -0.000732 12 C -0.036863 -0.003231 -0.006013 -0.145362 13 H 0.004449 -0.000896 0.003310 0.002500 14 H -0.033993 -0.000838 0.001861 0.069487 15 C 0.096233 -0.003786 -0.001062 -0.000226 16 H -0.004377 -0.002480 -0.000004 0.000057 17 H 0.032392 0.006611 -0.000069 -0.000157 18 H -0.000632 -0.001846 -0.000039 -0.000058 19 O 8.786627 0.194613 -0.005286 -0.000882 20 H 0.194613 0.720106 0.000714 0.000276 21 O -0.005286 0.000714 8.458813 -0.293361 22 O -0.000882 0.000276 -0.293361 8.767733 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000845 -0.002482 -0.001106 0.000412 0.000409 0.000306 2 C -0.002482 0.007836 0.002355 -0.000381 -0.001888 0.006144 3 H -0.001106 0.002355 0.000877 0.000085 -0.000926 0.001811 4 H 0.000412 -0.000381 0.000085 -0.000183 0.000367 -0.000510 5 C 0.000409 -0.001888 -0.000926 0.000367 0.009484 -0.000274 6 C 0.000306 0.006144 0.001811 -0.000510 -0.000274 -0.000395 7 H -0.000082 0.004150 0.002011 -0.000020 0.003497 -0.026575 8 H 0.001179 -0.008421 -0.001595 -0.000295 -0.000464 -0.004579 9 C -0.000636 -0.002561 -0.001644 0.000517 -0.000726 0.007133 10 H 0.000015 -0.000436 -0.000100 0.000018 -0.001096 -0.001201 11 H -0.000148 -0.000949 -0.000173 -0.000008 -0.003934 0.026943 12 C 0.000656 -0.001423 -0.000119 -0.000092 -0.000814 -0.006764 13 H 0.000080 0.000647 0.000021 0.000058 0.002736 -0.010563 14 H -0.000375 -0.000579 0.000009 -0.000080 -0.004226 0.013570 15 C 0.000875 -0.002317 -0.001019 0.000117 -0.001859 -0.004603 16 H 0.000367 -0.001295 -0.000994 -0.000104 -0.004590 -0.003349 17 H -0.000139 0.000700 0.000226 0.000123 0.002990 0.001220 18 H -0.000009 -0.000379 -0.000093 0.000043 -0.000039 0.000260 19 O 0.000502 0.000056 0.000399 -0.000434 -0.000305 -0.004547 20 H -0.000171 -0.000259 -0.000129 0.000249 0.000114 0.000153 21 O -0.000514 0.001774 0.000075 0.000162 0.000779 0.009345 22 O 0.000097 -0.000851 -0.000045 -0.000092 0.000315 -0.003150 7 8 9 10 11 12 1 H -0.000082 0.001179 -0.000636 0.000015 -0.000148 0.000656 2 C 0.004150 -0.008421 -0.002561 -0.000436 -0.000949 -0.001423 3 H 0.002011 -0.001595 -0.001644 -0.000100 -0.000173 -0.000119 4 H -0.000020 -0.000295 0.000517 0.000018 -0.000008 -0.000092 5 C 0.003497 -0.000464 -0.000726 -0.001096 -0.003934 -0.000814 6 C -0.026575 -0.004579 0.007133 -0.001201 0.026943 -0.006764 7 H 0.012935 -0.014661 0.029261 -0.000592 -0.002847 -0.001904 8 H -0.014661 0.038741 -0.018996 0.003004 0.004309 0.002771 9 C 0.029261 -0.018996 0.029966 0.004962 -0.026026 -0.016951 10 H -0.000592 0.003004 0.004962 0.002497 0.003774 -0.009648 11 H -0.002847 0.004309 -0.026026 0.003774 -0.001126 -0.005669 12 C -0.001904 0.002771 -0.016951 -0.009648 -0.005669 -0.012926 13 H -0.000860 -0.003736 -0.006513 -0.007991 0.006995 0.024933 14 H 0.001686 0.005319 -0.012251 0.002878 -0.003723 0.005264 15 C -0.005044 0.003111 0.005112 0.001047 0.001882 -0.000242 16 H -0.002346 0.001514 0.002638 -0.000133 0.000479 0.000316 17 H 0.001227 -0.000636 -0.000743 0.000597 -0.000115 -0.000846 18 H -0.000071 0.000130 -0.000220 -0.000203 -0.000009 0.000243 19 O -0.002790 0.001985 0.003618 0.000925 0.001362 -0.002111 20 H 0.000527 -0.000059 -0.000142 -0.000070 -0.000170 0.000545 21 O 0.002205 -0.014339 0.019171 0.000554 -0.000600 0.001578 22 O 0.000128 0.004368 -0.005870 -0.000540 0.000203 0.000903 13 14 15 16 17 18 1 H 0.000080 -0.000375 0.000875 0.000367 -0.000139 -0.000009 2 C 0.000647 -0.000579 -0.002317 -0.001295 0.000700 -0.000379 3 H 0.000021 0.000009 -0.001019 -0.000994 0.000226 -0.000093 4 H 0.000058 -0.000080 0.000117 -0.000104 0.000123 0.000043 5 C 0.002736 -0.004226 -0.001859 -0.004590 0.002990 -0.000039 6 C -0.010563 0.013570 -0.004603 -0.003349 0.001220 0.000260 7 H -0.000860 0.001686 -0.005044 -0.002346 0.001227 -0.000071 8 H -0.003736 0.005319 0.003111 0.001514 -0.000636 0.000130 9 C -0.006513 -0.012251 0.005112 0.002638 -0.000743 -0.000220 10 H -0.007991 0.002878 0.001047 -0.000133 0.000597 -0.000203 11 H 0.006995 -0.003723 0.001882 0.000479 -0.000115 -0.000009 12 C 0.024933 0.005264 -0.000242 0.000316 -0.000846 0.000243 13 H 0.015291 0.001637 -0.001052 0.000001 -0.000402 0.000041 14 H 0.001637 0.007108 0.001028 -0.000312 0.000549 -0.000040 15 C -0.001052 0.001028 0.002220 0.004289 -0.003660 0.000550 16 H 0.000001 -0.000312 0.004289 0.006697 -0.003691 0.000384 17 H -0.000402 0.000549 -0.003660 -0.003691 0.003306 -0.000597 18 H 0.000041 -0.000040 0.000550 0.000384 -0.000597 0.000046 19 O -0.002104 0.003593 -0.000506 0.000363 -0.000265 0.000219 20 H 0.000103 -0.000884 0.000159 -0.000126 0.000129 -0.000216 21 O -0.018891 -0.014149 -0.000196 -0.000145 0.000103 -0.000018 22 O 0.008324 0.006430 0.000258 0.000019 0.000027 0.000005 19 20 21 22 1 H 0.000502 -0.000171 -0.000514 0.000097 2 C 0.000056 -0.000259 0.001774 -0.000851 3 H 0.000399 -0.000129 0.000075 -0.000045 4 H -0.000434 0.000249 0.000162 -0.000092 5 C -0.000305 0.000114 0.000779 0.000315 6 C -0.004547 0.000153 0.009345 -0.003150 7 H -0.002790 0.000527 0.002205 0.000128 8 H 0.001985 -0.000059 -0.014339 0.004368 9 C 0.003618 -0.000142 0.019171 -0.005870 10 H 0.000925 -0.000070 0.000554 -0.000540 11 H 0.001362 -0.000170 -0.000600 0.000203 12 C -0.002111 0.000545 0.001578 0.000903 13 H -0.002104 0.000103 -0.018891 0.008324 14 H 0.003593 -0.000884 -0.014149 0.006430 15 C -0.000506 0.000159 -0.000196 0.000258 16 H 0.000363 -0.000126 -0.000145 0.000019 17 H -0.000265 0.000129 0.000103 0.000027 18 H 0.000219 -0.000216 -0.000018 0.000005 19 O -0.000818 0.000664 -0.000004 0.000606 20 H 0.000664 -0.000056 -0.000208 0.000067 21 O -0.000004 -0.000208 0.462333 -0.160256 22 O 0.000606 0.000067 -0.160256 0.854886 Mulliken charges and spin densities: 1 2 1 H 0.236071 0.000079 2 C -1.521827 -0.000560 3 H 0.269123 -0.000074 4 H 0.286767 -0.000050 5 C 2.181575 -0.000449 6 C -0.649805 0.000374 7 H 0.234751 -0.000165 8 H 0.404407 -0.001349 9 C -0.601226 0.009099 10 H 0.304793 -0.001740 11 H 0.239947 0.000448 12 C -0.244966 -0.022300 13 H 0.261376 0.008755 14 H 0.350470 0.012452 15 C -1.394544 0.000150 16 H 0.278865 -0.000018 17 H 0.267182 0.000104 18 H 0.271410 0.000028 19 O -0.708418 0.000408 20 H 0.079716 0.000220 21 O -0.143341 0.288756 22 O -0.402323 0.705833 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.729866 -0.000606 5 C 2.181575 -0.000449 6 C -0.010647 -0.001140 9 C -0.056487 0.007807 12 C 0.366880 -0.001093 15 C -0.577088 0.000264 19 O -0.628702 0.000629 21 O -0.143341 0.288756 22 O -0.402323 0.705833 APT charges: 1 1 H -0.002791 2 C -0.013385 3 H -0.000677 4 H -0.026694 5 C 0.502515 6 C 0.037154 7 H -0.023968 8 H -0.009481 9 C 0.066690 10 H -0.007300 11 H -0.024959 12 C 0.389247 13 H -0.035211 14 H 0.024830 15 C -0.022696 16 H -0.002438 17 H -0.003314 18 H -0.022227 19 O -0.628922 20 H 0.228480 21 O -0.319800 22 O -0.105052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.043548 5 C 0.502515 6 C 0.003705 9 C 0.034431 12 C 0.378866 15 C -0.050675 19 O -0.400442 21 O -0.319800 22 O -0.105052 Electronic spatial extent (au): = 1635.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1981 Y= 1.6601 Z= 0.1975 Tot= 4.5187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9196 YY= -55.1811 ZZ= -54.5401 XY= 6.0199 XZ= -0.5987 YZ= -0.5737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3727 YY= 2.3658 ZZ= 3.0069 XY= 6.0199 XZ= -0.5987 YZ= -0.5737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.4908 YYY= -3.7483 ZZZ= 7.6714 XYY= 5.1543 XXY= 10.4923 XXZ= 9.5034 XZZ= -2.0885 YZZ= -2.9100 YYZ= 2.5488 XYZ= 4.2670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1631.4706 YYYY= -345.8807 ZZZZ= -223.7314 XXXY= 53.4556 XXXZ= -18.6082 YYYX= -3.1913 YYYZ= -2.0434 ZZZX= -17.8435 ZZZY= -14.2355 XXYY= -312.0464 XXZZ= -275.6749 YYZZ= -92.7576 XXYZ= -9.7927 YYXZ= -4.7144 ZZXY= 5.1553 N-N= 4.915441085185D+02 E-N=-2.063357322593D+03 KE= 4.593146402195D+02 Exact polarizability: 103.014 -3.866 85.565 2.153 -0.105 80.488 Approx polarizability: 96.566 -5.005 91.494 2.068 -1.976 91.871 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00012 -0.00004 -0.00004 2 C(13) 0.00001 0.01456 0.00520 0.00486 3 H(1) 0.00000 0.01364 0.00487 0.00455 4 H(1) 0.00000 0.00271 0.00097 0.00090 5 C(13) 0.00006 0.06193 0.02210 0.02066 6 C(13) 0.00009 0.10427 0.03721 0.03478 7 H(1) -0.00001 -0.03109 -0.01109 -0.01037 8 H(1) 0.00010 0.46263 0.16508 0.15432 9 C(13) -0.00098 -1.09956 -0.39235 -0.36677 10 H(1) -0.00039 -1.75560 -0.62644 -0.58561 11 H(1) -0.00016 -0.69719 -0.24877 -0.23256 12 C(13) -0.01059 -11.90983 -4.24972 -3.97269 13 H(1) 0.00570 25.46574 9.08681 8.49446 14 H(1) 0.00481 21.48793 7.66743 7.16760 15 C(13) -0.00001 -0.00582 -0.00208 -0.00194 16 H(1) 0.00001 0.02506 0.00894 0.00836 17 H(1) 0.00000 -0.01356 -0.00484 -0.00452 18 H(1) 0.00001 0.05259 0.01877 0.01754 19 O(17) 0.00105 -0.63394 -0.22620 -0.21146 20 H(1) 0.00001 0.04241 0.01513 0.01414 21 O(17) 0.04005 -24.28115 -8.66412 -8.09932 22 O(17) 0.03995 -24.21488 -8.64047 -8.07722 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001762 -0.000721 -0.001041 2 Atom 0.001659 -0.000818 -0.000841 3 Atom 0.001181 -0.000642 -0.000539 4 Atom 0.001080 -0.000515 -0.000565 5 Atom 0.002780 -0.001591 -0.001189 6 Atom 0.005336 -0.002150 -0.003187 7 Atom 0.002241 -0.001336 -0.000905 8 Atom 0.008042 -0.004605 -0.003438 9 Atom 0.004005 0.000502 -0.004508 10 Atom 0.001808 0.000607 -0.002415 11 Atom 0.001003 0.002550 -0.003552 12 Atom 0.003617 -0.001137 -0.002480 13 Atom -0.005778 0.007698 -0.001920 14 Atom 0.007029 -0.008357 0.001328 15 Atom 0.001273 -0.000571 -0.000702 16 Atom 0.000958 -0.000403 -0.000555 17 Atom 0.001069 -0.000343 -0.000725 18 Atom 0.000908 -0.000440 -0.000469 19 Atom 0.003708 -0.002111 -0.001597 20 Atom 0.001658 -0.001063 -0.000595 21 Atom 0.095523 0.716130 -0.811652 22 Atom 0.152886 1.303929 -1.456816 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000988 0.000396 0.000120 2 Atom 0.000371 0.000245 0.000021 3 Atom 0.000166 0.000478 0.000039 4 Atom 0.000278 -0.000026 -0.000010 5 Atom -0.000291 -0.000379 -0.000085 6 Atom -0.002910 0.001428 -0.000184 7 Atom -0.001213 0.001759 -0.000578 8 Atom 0.000841 0.004692 0.000361 9 Atom -0.006222 -0.000455 -0.000244 10 Atom -0.003415 -0.000665 0.000470 11 Atom -0.006085 0.002683 -0.002900 12 Atom -0.013442 -0.008012 0.007426 13 Atom -0.008299 -0.003857 0.010355 14 Atom -0.005691 -0.012042 0.003467 15 Atom -0.000647 -0.000177 0.000057 16 Atom -0.000503 0.000146 -0.000056 17 Atom -0.000911 -0.000307 0.000150 18 Atom -0.000287 -0.000223 0.000040 19 Atom 0.000372 -0.001290 0.000091 20 Atom 0.000175 -0.001084 -0.000097 21 Atom 1.181309 -0.156892 -0.136151 22 Atom 2.168988 -0.230582 -0.273208 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.588 -0.210 -0.196 -0.2527 0.3751 0.8919 1 H(1) Bbb -0.0011 -0.564 -0.201 -0.188 -0.2431 0.8676 -0.4337 Bcc 0.0022 1.153 0.411 0.385 0.9365 0.3265 0.1281 Baa -0.0009 -0.119 -0.042 -0.040 -0.1719 0.7793 0.6026 2 C(13) Bbb -0.0009 -0.114 -0.041 -0.038 0.0127 -0.6099 0.7924 Bcc 0.0017 0.233 0.083 0.078 0.9850 0.1439 0.0950 Baa -0.0007 -0.355 -0.127 -0.118 -0.2628 0.4108 0.8730 3 H(1) Bbb -0.0007 -0.349 -0.125 -0.117 0.0271 0.9076 -0.4189 Bcc 0.0013 0.704 0.251 0.235 0.9645 0.0864 0.2497 Baa -0.0006 -0.304 -0.108 -0.101 -0.0855 0.5848 0.8066 4 H(1) Bbb -0.0006 -0.298 -0.106 -0.099 -0.1441 0.7938 -0.5908 Bcc 0.0011 0.601 0.215 0.201 0.9859 0.1668 -0.0164 Baa -0.0016 -0.220 -0.078 -0.073 0.0853 0.9637 0.2531 5 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.0729 -0.2594 0.9630 Bcc 0.0028 0.380 0.136 0.127 0.9937 -0.0637 -0.0923 Baa -0.0036 -0.480 -0.171 -0.160 -0.2901 -0.4840 0.8256 6 C(13) Bbb -0.0030 -0.397 -0.142 -0.132 0.1922 0.8156 0.5457 Bcc 0.0065 0.877 0.313 0.293 0.9375 -0.3170 0.1436 Baa -0.0017 -0.927 -0.331 -0.309 -0.0241 0.7967 0.6038 7 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.4789 -0.5394 0.6926 Bcc 0.0034 1.818 0.649 0.607 0.8776 -0.2725 0.3945 Baa -0.0051 -2.731 -0.975 -0.911 -0.3261 -0.1247 0.9371 8 H(1) Bbb -0.0047 -2.484 -0.886 -0.829 -0.1012 0.9902 0.0966 Bcc 0.0098 5.215 1.861 1.740 0.9399 0.0634 0.3355 Baa -0.0049 -0.651 -0.232 -0.217 0.3659 0.4619 0.8079 9 C(13) Bbb -0.0039 -0.519 -0.185 -0.173 0.4798 0.6502 -0.5891 Bcc 0.0087 1.170 0.418 0.390 0.7974 -0.6032 -0.0163 Baa -0.0025 -1.346 -0.480 -0.449 0.2407 0.1178 0.9634 10 H(1) Bbb -0.0022 -1.197 -0.427 -0.399 0.6015 0.7609 -0.2433 Bcc 0.0048 2.543 0.907 0.848 0.7618 -0.6381 -0.1123 Baa -0.0048 -2.561 -0.914 -0.854 -0.3442 0.0840 0.9351 11 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 0.6937 0.6940 0.1930 Bcc 0.0091 4.876 1.740 1.627 -0.6327 0.7151 -0.2972 Baa -0.0125 -1.672 -0.597 -0.558 0.6100 0.7866 -0.0956 12 C(13) Bbb -0.0077 -1.032 -0.368 -0.344 0.3976 -0.1994 0.8956 Bcc 0.0202 2.704 0.965 0.902 0.6855 -0.5843 -0.4344 Baa -0.0101 -5.384 -1.921 -1.796 0.7581 0.5540 -0.3441 13 H(1) Bbb -0.0077 -4.115 -1.468 -1.373 0.5439 -0.2461 0.8022 Bcc 0.0178 9.499 3.390 3.169 -0.3597 0.7953 0.4879 Baa -0.0103 -5.495 -1.961 -1.833 0.3933 0.9093 0.1362 14 H(1) Bbb -0.0079 -4.217 -1.505 -1.407 0.5091 -0.3387 0.7913 Bcc 0.0182 9.712 3.465 3.240 0.7656 -0.2419 -0.5961 Baa -0.0008 -0.104 -0.037 -0.035 0.2993 0.9539 -0.0233 15 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0877 -0.0032 0.9961 Bcc 0.0015 0.200 0.072 0.067 0.9501 -0.3002 -0.0846 Baa -0.0006 -0.307 -0.110 -0.103 0.1512 0.6713 0.7256 16 H(1) Bbb -0.0006 -0.300 -0.107 -0.100 -0.2881 -0.6723 0.6820 Bcc 0.0011 0.607 0.217 0.202 0.9456 -0.3121 0.0917 Baa -0.0008 -0.421 -0.150 -0.141 0.4465 0.8933 0.0514 17 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 0.1093 -0.1115 0.9877 Bcc 0.0016 0.836 0.298 0.279 0.8881 -0.4354 -0.1475 Baa -0.0005 -0.270 -0.096 -0.090 0.2304 0.4751 0.8492 18 H(1) Bbb -0.0005 -0.264 -0.094 -0.088 0.0951 0.8576 -0.5055 Bcc 0.0010 0.535 0.191 0.178 0.9684 -0.1973 -0.1524 Baa -0.0022 0.161 0.057 0.054 -0.1518 0.8836 -0.4430 19 O(17) Bbb -0.0018 0.131 0.047 0.044 0.1719 0.4650 0.8685 Bcc 0.0040 -0.291 -0.104 -0.097 0.9734 0.0557 -0.2225 Baa -0.0011 -0.580 -0.207 -0.193 0.0980 0.9131 0.3958 20 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 0.3659 -0.4029 0.8389 Bcc 0.0021 1.124 0.401 0.375 0.9255 0.0626 -0.3736 Baa -0.8635 62.483 22.295 20.842 0.5521 -0.3476 0.7579 21 O(17) Bbb -0.7806 56.483 20.155 18.841 -0.5687 0.5077 0.6471 Bcc 1.6441 -118.966 -42.450 -39.683 0.6097 0.7883 -0.0827 Baa -1.5226 110.176 39.314 36.751 0.7464 -0.5345 0.3965 22 O(17) Bbb -1.4784 106.979 38.173 35.684 -0.2705 0.3007 0.9146 Bcc 3.0011 -217.155 -77.486 -72.435 0.6080 0.7899 -0.0799 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0007 0.0005 2.4112 4.4124 10.0817 Low frequencies --- 33.8485 49.5449 92.5766 Diagonal vibrational polarizability: 18.5532275 54.3133189 22.2879994 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 -- 33.8464 49.5378 92.5719 Red. masses -- 3.7577 6.4686 5.9735 Frc consts -- 0.0025 0.0094 0.0302 IR Inten -- 1.1471 1.1857 0.1895 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.06 -0.19 0.32 -0.04 0.07 0.24 0.02 0.02 2 6 -0.06 0.06 -0.03 0.23 -0.11 0.02 0.16 -0.04 -0.03 3 1 -0.16 0.17 0.04 0.22 -0.19 0.00 0.18 -0.09 -0.05 4 1 0.00 0.02 0.04 0.24 -0.18 0.00 0.15 -0.10 -0.06 5 6 0.04 -0.02 0.00 0.08 -0.01 0.00 0.03 0.04 -0.01 6 6 -0.03 0.00 -0.07 0.04 0.11 0.00 -0.01 0.16 -0.01 7 1 -0.10 -0.02 -0.05 0.00 0.13 0.03 -0.05 0.29 0.06 8 1 -0.03 0.00 -0.09 0.10 0.16 -0.06 -0.03 0.21 -0.17 9 6 0.00 0.04 -0.18 -0.01 0.14 0.03 0.02 0.08 0.06 10 1 0.01 0.15 -0.30 -0.04 0.09 0.07 0.05 0.05 0.13 11 1 0.02 -0.09 -0.26 -0.04 0.20 0.05 0.03 0.12 0.10 12 6 -0.03 0.13 -0.07 0.02 0.14 0.00 0.00 -0.01 0.01 13 1 0.00 0.19 -0.21 0.06 0.14 -0.05 0.23 -0.07 -0.22 14 1 -0.05 0.28 0.05 0.04 0.17 0.03 -0.05 0.21 0.19 15 6 0.10 0.00 0.18 -0.05 -0.11 -0.03 -0.08 -0.06 -0.01 16 1 0.08 0.13 0.24 -0.12 -0.20 -0.04 -0.19 -0.15 0.01 17 1 0.16 -0.09 0.26 -0.14 -0.02 -0.09 -0.13 0.02 -0.09 18 1 0.12 -0.05 0.18 0.00 -0.17 0.00 0.00 -0.11 0.07 19 8 0.12 -0.15 -0.08 0.12 0.09 0.02 0.06 0.08 -0.01 20 1 0.16 -0.18 -0.06 0.15 -0.01 0.00 0.09 -0.04 -0.04 21 8 -0.06 -0.06 0.06 -0.05 0.09 -0.02 -0.30 -0.38 0.04 22 8 -0.08 0.02 0.18 -0.35 -0.32 -0.01 0.11 0.14 -0.03 4 5 6 A A A Frequencies -- 150.1986 221.2245 234.5979 Red. masses -- 2.5912 2.5498 1.2606 Frc consts -- 0.0344 0.0735 0.0409 IR Inten -- 4.6882 2.1030 0.2786 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.07 0.02 0.03 -0.14 0.14 0.11 -0.32 2 6 -0.01 0.02 -0.05 -0.01 -0.02 0.09 0.03 -0.01 -0.01 3 1 0.04 0.08 -0.06 -0.30 0.01 0.22 -0.25 0.09 0.14 4 1 -0.04 0.03 -0.09 0.19 -0.12 0.31 0.23 -0.26 0.14 5 6 0.02 -0.03 0.02 0.06 -0.01 -0.04 -0.02 0.01 0.01 6 6 0.11 -0.12 0.11 0.04 -0.03 -0.06 -0.02 0.03 0.01 7 1 0.19 -0.30 -0.02 0.05 -0.04 -0.07 -0.04 0.03 0.01 8 1 0.19 -0.14 0.32 0.08 -0.02 -0.04 -0.04 0.03 -0.01 9 6 -0.01 0.04 0.04 -0.04 -0.02 0.04 0.01 0.01 -0.02 10 1 -0.06 0.00 0.05 -0.11 -0.04 0.01 0.04 0.01 -0.01 11 1 -0.10 0.07 0.01 0.05 0.00 0.11 0.00 0.00 -0.04 12 6 0.08 0.16 0.01 -0.14 -0.09 0.10 0.03 -0.01 -0.04 13 1 0.18 0.20 -0.21 -0.17 -0.15 0.24 0.03 0.00 -0.05 14 1 0.14 0.29 0.17 -0.19 -0.18 -0.02 0.03 0.00 -0.04 15 6 0.08 0.03 -0.06 0.13 0.05 -0.07 -0.07 -0.02 0.02 16 1 0.32 0.17 -0.12 0.37 0.22 -0.11 0.26 0.26 -0.03 17 1 0.06 -0.07 0.14 0.13 -0.07 0.15 -0.17 -0.18 0.42 18 1 -0.09 0.04 -0.27 -0.04 0.06 -0.27 -0.30 -0.16 -0.33 19 8 -0.09 -0.08 0.06 0.11 0.02 -0.05 -0.03 0.04 0.02 20 1 -0.16 0.03 0.04 0.14 0.08 0.00 -0.04 0.04 0.02 21 8 -0.12 -0.03 -0.01 -0.11 0.04 0.04 0.05 -0.02 -0.02 22 8 -0.04 0.01 -0.09 -0.05 0.04 -0.06 0.03 -0.02 0.03 7 8 9 A A A Frequencies -- 255.1518 271.5491 287.8398 Red. masses -- 1.5209 1.0568 1.4243 Frc consts -- 0.0583 0.0459 0.0695 IR Inten -- 1.8273 92.3924 0.6642 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.07 0.32 -0.01 0.00 0.02 -0.17 -0.15 0.41 2 6 0.10 -0.01 -0.03 -0.01 0.00 0.04 -0.06 -0.02 0.05 3 1 0.46 -0.13 -0.21 -0.05 -0.01 0.05 0.21 -0.18 -0.11 4 1 -0.14 0.15 -0.28 0.01 0.01 0.06 -0.26 0.27 -0.08 5 6 0.02 0.01 0.04 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 -0.03 7 1 -0.07 0.00 0.02 0.00 0.01 0.01 0.00 0.07 -0.01 8 1 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.03 0.02 -0.07 9 6 0.02 0.01 -0.09 0.01 0.00 0.00 -0.05 -0.01 0.07 10 1 0.06 0.13 -0.20 0.01 0.01 -0.01 -0.08 -0.15 0.22 11 1 0.12 -0.14 -0.13 0.01 -0.01 -0.01 -0.15 0.17 0.14 12 6 -0.08 -0.06 0.00 0.01 0.01 0.00 0.05 0.02 -0.03 13 1 -0.11 -0.12 0.13 0.01 0.01 -0.01 0.06 0.07 -0.11 14 1 -0.17 -0.12 -0.10 0.01 0.02 0.01 0.12 0.06 0.04 15 6 0.04 0.02 0.05 0.00 0.02 -0.03 -0.01 0.00 -0.01 16 1 0.23 0.20 0.03 0.03 0.02 -0.05 0.22 0.21 -0.04 17 1 0.02 -0.11 0.28 0.00 0.02 -0.03 -0.07 -0.13 0.28 18 1 -0.10 -0.03 -0.14 -0.01 0.04 -0.04 -0.18 -0.08 -0.25 19 8 -0.05 0.00 0.07 -0.01 0.02 0.01 0.07 0.01 -0.07 20 1 -0.08 -0.08 -0.01 0.07 -0.92 -0.35 0.12 0.02 -0.01 21 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 22 8 -0.02 0.02 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.04 10 11 12 A A A Frequencies -- 339.7386 357.5752 399.4970 Red. masses -- 2.8302 2.4490 2.3795 Frc consts -- 0.1925 0.1845 0.2238 IR Inten -- 2.0077 10.8500 0.3662 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.02 -0.03 -0.05 -0.10 0.21 -0.28 -0.02 -0.04 2 6 0.07 -0.05 0.02 -0.05 -0.08 0.11 -0.08 0.13 0.03 3 1 -0.01 -0.07 0.05 -0.13 -0.24 0.10 -0.02 0.29 0.05 4 1 0.14 -0.15 0.06 0.01 0.01 0.23 -0.15 0.29 0.01 5 6 0.02 -0.02 0.03 -0.02 -0.03 -0.01 0.08 -0.01 0.08 6 6 -0.03 0.06 0.00 -0.05 0.14 -0.02 0.05 0.04 0.06 7 1 -0.12 0.11 0.07 -0.16 0.36 0.13 -0.01 -0.02 0.06 8 1 0.01 0.12 -0.12 -0.08 0.22 -0.32 0.09 0.06 0.06 9 6 -0.08 0.06 0.06 0.09 0.06 -0.03 0.05 0.08 -0.02 10 1 -0.06 -0.17 0.35 0.16 0.24 -0.18 0.08 0.11 -0.03 11 1 -0.25 0.35 0.16 0.19 -0.14 -0.11 0.07 0.03 -0.05 12 6 -0.02 -0.06 -0.16 0.04 0.06 0.06 -0.03 -0.05 -0.05 13 1 0.00 -0.13 -0.07 0.06 0.07 0.02 0.00 -0.18 0.12 14 1 -0.03 -0.12 -0.22 0.02 0.11 0.10 -0.14 -0.13 -0.17 15 6 0.14 0.08 -0.05 0.03 0.02 -0.08 -0.08 -0.10 -0.12 16 1 0.14 0.01 -0.07 0.14 0.00 -0.14 0.06 -0.31 -0.27 17 1 0.27 0.09 -0.20 0.06 0.01 -0.10 -0.32 0.06 -0.13 18 1 0.15 0.29 0.05 -0.06 0.13 -0.14 -0.18 -0.16 -0.28 19 8 -0.07 -0.09 0.06 -0.08 -0.15 -0.02 0.09 -0.08 0.07 20 1 -0.15 0.00 0.01 -0.16 0.15 0.04 0.09 -0.01 0.10 21 8 0.04 -0.04 -0.12 0.00 0.02 0.06 0.00 -0.01 -0.05 22 8 -0.05 0.05 0.13 0.04 -0.04 -0.06 -0.03 0.03 0.04 13 14 15 A A A Frequencies -- 436.2156 464.1255 530.5314 Red. masses -- 2.0258 2.8626 3.3035 Frc consts -- 0.2271 0.3633 0.5478 IR Inten -- 0.5949 8.2719 11.9862 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.04 0.26 -0.35 -0.18 -0.12 -0.06 -0.10 -0.07 2 6 -0.01 -0.03 0.09 -0.12 -0.02 -0.02 -0.08 -0.11 -0.06 3 1 -0.12 -0.28 0.07 -0.16 0.11 0.03 -0.06 -0.09 -0.06 4 1 0.07 0.08 0.25 -0.14 0.19 0.05 -0.09 -0.13 -0.08 5 6 0.00 0.06 -0.09 0.09 -0.10 -0.07 -0.08 -0.05 -0.01 6 6 0.13 0.00 0.01 0.07 0.03 -0.11 0.00 0.02 0.12 7 1 0.29 -0.25 -0.18 -0.05 0.21 0.03 0.08 0.16 0.14 8 1 0.21 -0.06 0.34 0.10 0.13 -0.37 -0.07 0.02 0.02 9 6 0.07 0.11 -0.01 0.03 0.03 0.00 0.16 -0.08 0.08 10 1 0.05 0.07 0.02 -0.03 -0.06 0.06 0.32 0.23 -0.16 11 1 0.08 0.13 0.02 0.03 0.14 0.07 0.30 -0.43 -0.09 12 6 -0.01 -0.03 -0.03 0.01 0.01 0.00 0.13 -0.07 0.02 13 1 0.04 -0.18 0.14 0.02 -0.01 0.02 0.21 -0.10 -0.04 14 1 -0.14 -0.10 -0.16 -0.02 0.01 -0.01 0.26 -0.12 0.03 15 6 -0.06 -0.01 0.07 0.12 -0.17 0.04 0.01 0.01 0.00 16 1 -0.20 0.08 0.17 -0.01 -0.03 0.16 0.05 0.10 0.02 17 1 -0.08 -0.03 0.14 0.16 -0.25 0.13 0.17 -0.09 -0.01 18 1 0.05 -0.18 0.12 0.22 -0.29 0.11 -0.01 0.13 0.03 19 8 -0.08 -0.03 -0.09 -0.11 0.15 0.11 0.04 0.07 -0.04 20 1 -0.14 0.02 -0.14 -0.22 0.00 -0.09 0.15 -0.01 0.05 21 8 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.06 0.04 -0.13 22 8 -0.02 0.02 0.03 -0.01 0.01 0.00 -0.16 0.13 0.08 16 17 18 A A A Frequencies -- 543.2115 724.0626 829.1298 Red. masses -- 2.8336 2.7811 2.3980 Frc consts -- 0.4926 0.8591 0.9713 IR Inten -- 5.5322 0.6922 7.8678 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.14 -0.13 0.03 0.08 0.11 0.10 0.11 0.05 2 6 -0.11 -0.14 -0.09 0.08 0.12 0.05 0.03 0.06 0.04 3 1 -0.04 -0.05 -0.09 0.00 0.05 0.07 0.07 0.07 0.03 4 1 -0.16 -0.16 -0.16 0.13 0.23 0.17 0.02 -0.01 0.00 5 6 -0.09 -0.09 0.01 0.04 0.02 -0.05 -0.06 -0.01 0.05 6 6 -0.04 0.05 0.12 -0.10 0.04 0.15 -0.07 -0.03 0.08 7 1 0.03 -0.22 -0.03 -0.05 -0.05 0.09 -0.12 0.01 0.13 8 1 0.14 0.07 0.37 -0.01 0.06 0.25 -0.25 -0.11 0.02 9 6 -0.04 0.21 -0.02 -0.14 -0.02 0.07 0.13 -0.02 -0.09 10 1 0.09 0.30 -0.02 0.08 0.35 -0.20 0.13 -0.37 0.32 11 1 -0.07 0.09 -0.11 -0.02 -0.44 -0.15 -0.23 0.36 -0.02 12 6 -0.07 0.02 -0.02 -0.06 0.00 0.00 0.09 -0.01 -0.08 13 1 -0.04 -0.13 0.18 -0.05 0.10 -0.17 0.02 -0.14 0.23 14 1 -0.27 -0.03 -0.17 0.16 0.00 0.11 -0.29 0.02 -0.23 15 6 0.05 0.00 -0.01 0.12 -0.15 -0.04 0.06 -0.11 -0.01 16 1 0.12 0.07 -0.01 0.07 -0.12 0.00 0.16 -0.12 -0.06 17 1 0.26 -0.10 -0.07 0.13 -0.18 0.00 0.16 -0.14 -0.06 18 1 0.01 0.23 0.04 0.17 -0.23 -0.02 0.01 0.02 -0.02 19 8 0.07 0.08 -0.01 -0.06 0.04 -0.12 -0.04 0.04 -0.11 20 1 0.21 -0.04 0.10 -0.08 0.05 -0.15 0.07 0.00 0.00 21 8 0.05 -0.04 0.03 0.04 -0.02 -0.04 -0.06 0.05 0.11 22 8 0.09 -0.07 -0.02 0.02 -0.02 0.01 -0.02 0.01 -0.03 19 20 21 A A A Frequencies -- 872.7572 901.9597 934.2168 Red. masses -- 1.9660 2.2214 1.5045 Frc consts -- 0.8823 1.0647 0.7736 IR Inten -- 3.6974 8.0773 0.7086 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.14 -0.01 -0.09 -0.10 0.06 -0.23 -0.20 -0.17 2 6 0.00 -0.05 -0.04 -0.04 -0.05 -0.08 0.10 0.01 0.07 3 1 -0.12 -0.10 -0.01 -0.21 -0.27 -0.07 0.13 0.42 0.17 4 1 0.05 0.11 0.10 0.06 0.09 0.12 -0.03 0.27 0.01 5 6 0.08 -0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.10 -0.02 6 6 0.10 -0.06 0.19 0.00 0.14 0.05 0.03 0.02 0.00 7 1 -0.12 0.37 0.48 0.16 -0.11 -0.13 0.07 -0.01 -0.03 8 1 0.00 0.06 -0.37 0.03 0.06 0.36 0.10 0.05 0.03 9 6 -0.01 -0.05 -0.01 0.03 -0.10 -0.03 0.01 -0.02 0.00 10 1 -0.06 -0.08 -0.01 0.27 -0.15 0.23 0.10 0.00 0.06 11 1 -0.20 -0.07 -0.12 0.03 0.01 0.04 0.03 -0.01 0.02 12 6 -0.07 0.05 -0.06 -0.06 -0.10 -0.13 -0.03 -0.03 -0.04 13 1 -0.11 0.00 0.06 -0.24 0.26 -0.43 -0.07 0.08 -0.14 14 1 -0.22 0.04 -0.15 0.10 0.14 0.17 0.03 0.04 0.05 15 6 -0.03 0.09 -0.01 0.02 -0.01 0.00 -0.11 0.01 -0.03 16 1 -0.20 0.14 0.09 0.02 -0.05 -0.02 -0.10 0.36 0.10 17 1 -0.17 0.12 0.11 -0.04 0.04 0.00 0.33 -0.27 -0.03 18 1 0.07 -0.14 0.01 0.02 -0.07 -0.03 -0.07 0.32 0.16 19 8 0.00 0.02 -0.04 0.03 -0.02 0.08 -0.01 -0.01 -0.02 20 1 0.02 0.02 -0.03 -0.06 -0.01 -0.02 0.01 0.02 0.02 21 8 0.00 -0.01 0.01 -0.03 0.06 0.10 0.00 0.01 0.02 22 8 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 956.2722 980.6215 1011.0634 Red. masses -- 2.1288 2.0565 1.5437 Frc consts -- 1.1469 1.1651 0.9297 IR Inten -- 12.5188 15.6556 5.1010 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.12 -0.05 -0.29 -0.31 -0.23 -0.23 -0.25 0.04 2 6 -0.05 -0.02 0.06 0.03 -0.10 0.01 0.06 -0.01 -0.09 3 1 0.18 0.15 0.01 0.05 0.24 0.09 -0.26 -0.18 0.00 4 1 -0.15 -0.29 -0.20 -0.10 0.09 -0.07 0.18 0.39 0.26 5 6 -0.03 -0.02 0.12 0.14 -0.03 0.08 0.03 0.02 0.01 6 6 0.14 0.03 -0.01 -0.07 0.00 -0.02 -0.02 0.02 0.01 7 1 0.18 0.16 0.04 -0.23 -0.25 -0.05 -0.01 -0.03 -0.02 8 1 0.14 0.06 -0.09 0.05 0.03 0.11 -0.20 -0.11 0.10 9 6 0.04 -0.04 0.01 -0.04 0.05 -0.01 0.03 -0.04 -0.03 10 1 -0.01 -0.08 0.01 0.04 0.08 0.01 -0.14 -0.16 -0.01 11 1 0.18 0.03 0.13 -0.01 0.00 -0.04 0.02 0.12 0.08 12 6 -0.15 0.01 -0.02 0.09 -0.08 0.00 -0.04 0.07 0.09 13 1 -0.20 0.22 -0.28 0.10 -0.06 -0.03 -0.01 0.01 0.13 14 1 0.02 0.12 0.15 0.17 -0.06 0.06 -0.07 0.00 0.00 15 6 0.02 -0.04 0.08 0.02 0.08 0.07 -0.03 -0.03 0.08 16 1 0.28 -0.33 -0.15 0.05 -0.21 -0.06 0.28 -0.16 -0.12 17 1 -0.06 0.13 -0.11 -0.34 0.34 0.02 0.10 0.02 -0.15 18 1 -0.18 0.18 -0.07 -0.07 -0.05 -0.10 -0.23 0.36 0.00 19 8 -0.06 0.04 -0.11 -0.05 0.03 -0.09 0.00 0.01 0.00 20 1 0.05 0.00 -0.01 -0.18 0.07 -0.24 -0.04 0.01 -0.05 21 8 0.03 -0.01 -0.03 -0.02 0.03 0.05 0.03 -0.04 -0.07 22 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1046.9972 1068.2433 1118.1890 Red. masses -- 1.9041 1.6323 2.3521 Frc consts -- 1.2298 1.0975 1.7327 IR Inten -- 14.8668 13.0340 4.3948 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.09 -0.15 -0.07 -0.07 -0.18 0.00 0.00 0.04 2 6 0.00 -0.06 0.04 0.00 -0.06 0.06 0.03 0.03 -0.02 3 1 0.11 0.20 0.06 0.15 0.24 0.07 -0.04 -0.03 0.00 4 1 -0.12 -0.07 -0.13 -0.16 -0.10 -0.16 0.07 0.10 0.07 5 6 0.02 0.03 0.01 0.01 0.05 -0.03 0.01 -0.04 -0.04 6 6 -0.09 0.02 0.04 -0.01 0.10 -0.02 -0.10 -0.14 -0.08 7 1 -0.14 -0.13 0.00 0.40 0.14 -0.18 -0.08 -0.06 -0.06 8 1 -0.23 -0.11 0.19 -0.05 0.00 0.21 -0.05 -0.10 -0.12 9 6 0.12 -0.01 -0.04 -0.03 -0.13 0.04 0.11 0.03 0.19 10 1 0.05 -0.21 0.16 0.01 -0.03 -0.05 0.57 0.28 0.26 11 1 0.19 0.26 0.19 -0.21 -0.21 -0.12 0.27 -0.21 0.10 12 6 -0.11 0.05 0.10 0.03 0.12 -0.03 -0.08 0.09 -0.11 13 1 -0.08 0.13 -0.07 -0.08 -0.05 0.38 -0.15 0.07 0.00 14 1 -0.06 0.11 0.17 -0.23 -0.07 -0.34 -0.28 0.14 -0.17 15 6 0.05 0.03 -0.09 0.02 0.00 0.01 0.00 0.03 0.04 16 1 -0.27 0.18 0.12 0.03 -0.06 -0.02 0.05 -0.12 -0.04 17 1 -0.08 -0.03 0.16 -0.04 0.05 -0.01 -0.11 0.13 -0.03 18 1 0.26 -0.37 0.01 0.00 -0.04 -0.03 -0.09 0.00 -0.07 19 8 0.00 -0.02 -0.01 0.01 -0.02 0.02 0.01 0.01 0.02 20 1 -0.02 0.01 -0.02 -0.17 0.05 -0.16 -0.08 0.02 -0.07 21 8 0.04 -0.03 -0.09 -0.01 -0.02 -0.01 0.00 0.00 0.01 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1162.0763 1186.5679 1207.3789 Red. masses -- 1.4508 1.6508 1.8964 Frc consts -- 1.1543 1.3694 1.6288 IR Inten -- 51.9508 16.9300 18.2839 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.13 -0.03 0.19 0.21 0.16 -0.09 -0.10 -0.02 2 6 -0.06 0.00 0.03 -0.06 0.06 -0.02 -0.02 -0.04 -0.03 3 1 0.10 -0.01 -0.04 0.00 -0.21 -0.11 -0.09 -0.12 -0.03 4 1 -0.11 -0.25 -0.14 0.06 -0.16 0.03 -0.03 -0.07 -0.04 5 6 0.09 0.06 -0.06 0.11 -0.12 0.05 0.06 0.13 0.15 6 6 -0.02 -0.05 0.05 -0.02 0.06 0.00 0.04 -0.01 -0.04 7 1 -0.07 0.04 0.11 -0.28 -0.32 -0.04 -0.17 -0.03 0.05 8 1 -0.16 -0.10 -0.04 0.41 0.27 0.07 -0.24 -0.19 0.03 9 6 0.01 0.04 -0.01 0.00 -0.08 -0.03 -0.02 0.01 0.06 10 1 0.00 0.01 0.02 0.23 -0.09 0.17 -0.16 0.11 -0.17 11 1 -0.06 0.04 -0.04 -0.03 -0.01 0.00 0.35 -0.02 0.23 12 6 -0.02 -0.03 0.01 0.02 0.06 0.04 0.02 0.04 -0.09 13 1 0.08 -0.04 -0.11 -0.23 0.15 0.24 -0.26 0.14 0.14 14 1 -0.01 0.07 0.12 0.06 -0.13 -0.11 0.27 -0.26 -0.25 15 6 -0.06 -0.04 0.01 -0.05 0.02 -0.02 -0.03 -0.05 -0.07 16 1 0.11 0.08 -0.02 -0.08 0.15 0.05 -0.03 0.20 0.04 17 1 0.18 -0.12 -0.11 0.03 -0.04 0.01 0.21 -0.25 0.03 18 1 -0.12 0.26 0.07 -0.03 0.10 0.05 0.11 0.05 0.15 19 8 0.06 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 -0.03 20 1 -0.49 0.16 -0.54 -0.07 0.03 -0.10 0.03 0.00 0.02 21 8 0.01 0.01 0.00 0.00 -0.03 -0.02 -0.04 0.00 0.03 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.01 31 32 33 A A A Frequencies -- 1253.2590 1280.6236 1288.1468 Red. masses -- 1.4948 7.7488 1.6248 Frc consts -- 1.3833 7.4873 1.5884 IR Inten -- 16.4684 23.5543 8.3825 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.05 0.03 -0.07 -0.08 -0.08 -0.10 -0.11 -0.13 2 6 -0.02 -0.01 -0.03 0.02 -0.03 0.01 0.02 -0.05 0.01 3 1 -0.08 -0.13 -0.04 -0.02 0.06 0.04 -0.04 0.05 0.05 4 1 0.01 -0.06 0.00 -0.06 0.04 -0.06 -0.10 0.04 -0.10 5 6 0.07 0.05 0.13 -0.04 0.10 -0.02 -0.04 0.17 -0.02 6 6 0.01 0.01 -0.06 0.02 -0.05 0.00 0.04 -0.05 -0.01 7 1 0.03 -0.03 -0.09 -0.09 0.01 0.08 -0.20 -0.08 0.08 8 1 0.06 0.01 0.03 0.11 0.05 -0.14 0.28 0.15 -0.21 9 6 -0.01 -0.04 0.05 -0.03 0.03 -0.01 -0.03 0.01 -0.04 10 1 0.12 0.04 0.05 0.26 0.10 0.14 0.51 0.07 0.33 11 1 -0.24 -0.16 -0.15 -0.03 0.04 -0.01 -0.28 -0.04 -0.21 12 6 -0.02 -0.01 0.01 -0.03 0.04 0.00 0.02 -0.01 0.07 13 1 0.45 -0.32 -0.15 -0.19 0.12 0.10 -0.21 0.18 0.10 14 1 -0.47 0.37 0.15 0.40 -0.32 -0.12 0.05 -0.04 0.07 15 6 -0.03 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.03 0.02 16 1 -0.03 0.13 0.02 0.08 -0.07 -0.04 0.13 -0.08 -0.06 17 1 0.11 -0.14 0.03 0.08 -0.04 -0.05 0.16 -0.08 -0.08 18 1 0.07 0.02 0.10 0.00 -0.04 -0.01 0.00 -0.07 -0.01 19 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.01 20 1 0.09 -0.03 0.09 0.01 -0.01 0.02 0.10 -0.04 0.12 21 8 0.05 0.01 0.00 0.33 -0.26 0.23 -0.04 0.01 -0.06 22 8 -0.02 0.02 -0.02 -0.32 0.22 -0.22 0.03 -0.02 0.03 34 35 36 A A A Frequencies -- 1335.1663 1357.8612 1388.8975 Red. masses -- 1.3298 1.3482 1.3971 Frc consts -- 1.3967 1.4646 1.5879 IR Inten -- 0.7825 33.3425 2.3441 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 0.12 -0.03 -0.05 0.06 0.02 0.04 -0.08 2 6 0.01 0.02 -0.04 0.03 -0.01 -0.02 -0.03 0.00 0.02 3 1 -0.07 -0.06 -0.02 -0.13 0.04 0.06 0.14 -0.02 -0.06 4 1 0.09 0.00 0.08 -0.01 0.12 0.00 0.01 -0.07 0.02 5 6 0.00 -0.05 0.12 -0.11 0.03 0.06 0.09 0.00 -0.05 6 6 -0.03 -0.04 -0.02 -0.03 -0.03 0.02 -0.02 -0.01 0.02 7 1 0.59 0.37 -0.13 0.07 0.03 0.01 0.17 0.16 0.01 8 1 -0.10 -0.09 -0.01 0.46 0.29 -0.11 -0.12 -0.08 0.06 9 6 0.01 0.05 -0.03 -0.03 -0.04 -0.04 -0.07 -0.01 -0.07 10 1 0.22 0.07 0.12 0.01 -0.07 0.02 0.34 -0.02 0.26 11 1 -0.28 0.07 -0.18 0.37 0.07 0.25 0.24 0.02 0.12 12 6 -0.02 -0.02 0.03 -0.02 0.04 -0.02 -0.06 0.07 0.00 13 1 -0.17 0.12 0.04 0.29 -0.23 -0.01 0.41 -0.33 -0.01 14 1 0.25 -0.13 0.07 0.03 -0.02 -0.06 0.35 -0.23 -0.06 15 6 0.00 0.02 -0.03 0.01 0.01 -0.02 -0.03 0.00 0.02 16 1 -0.10 0.02 0.02 -0.03 -0.11 -0.03 0.08 0.07 -0.01 17 1 -0.02 -0.05 0.11 0.07 -0.09 0.07 0.03 0.04 -0.10 18 1 0.07 -0.05 0.03 0.06 -0.12 -0.01 -0.03 0.01 0.01 19 8 0.01 0.01 -0.01 0.05 0.00 0.00 -0.04 0.00 0.00 20 1 -0.15 0.06 -0.18 -0.29 0.10 -0.33 0.22 -0.07 0.25 21 8 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 1409.4902 1416.6476 1418.9375 Red. masses -- 1.2981 1.4787 1.6014 Frc consts -- 1.5194 1.7484 1.8996 IR Inten -- 19.5805 25.6973 4.5652 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.18 0.22 -0.12 -0.08 0.02 0.07 0.05 -0.06 2 6 -0.05 -0.09 -0.05 0.04 0.03 0.01 -0.01 -0.03 0.00 3 1 0.09 0.45 0.05 -0.16 -0.10 0.05 0.04 0.03 -0.01 4 1 0.07 0.30 0.26 -0.05 -0.07 -0.14 -0.03 0.08 0.03 5 6 -0.01 0.04 0.02 -0.09 -0.03 0.02 0.04 0.05 -0.02 6 6 0.00 -0.01 -0.01 0.10 0.06 -0.04 -0.10 -0.03 0.01 7 1 -0.01 0.01 0.01 -0.36 -0.22 0.05 0.07 -0.07 -0.10 8 1 0.05 0.02 -0.01 -0.22 -0.14 0.03 0.36 0.26 -0.07 9 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.15 0.00 0.06 10 1 0.04 -0.02 0.06 0.10 -0.02 0.09 -0.37 -0.10 -0.24 11 1 0.01 -0.05 -0.03 -0.30 -0.11 -0.22 -0.39 0.04 -0.21 12 6 0.00 0.00 0.00 -0.08 0.05 -0.01 -0.09 0.03 -0.03 13 1 0.01 -0.01 0.01 0.24 -0.22 -0.03 0.11 -0.10 -0.10 14 1 0.01 0.00 0.01 0.36 -0.21 -0.02 0.36 -0.23 -0.04 15 6 0.05 -0.08 -0.02 0.05 -0.02 -0.01 -0.03 0.00 0.01 16 1 -0.13 0.30 0.20 -0.21 0.03 0.12 0.17 -0.01 -0.09 17 1 -0.31 0.18 -0.04 -0.15 0.06 0.06 0.07 -0.04 -0.03 18 1 -0.10 0.32 -0.01 -0.09 0.13 -0.11 0.08 -0.05 0.10 19 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 20 1 -0.01 0.00 -0.01 -0.14 0.04 -0.16 0.10 -0.03 0.12 21 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1428.8458 1479.0367 1483.8991 Red. masses -- 1.2639 1.0789 1.0607 Frc consts -- 1.5203 1.3906 1.3761 IR Inten -- 4.6423 5.2918 2.4798 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.13 0.22 -0.03 0.00 -0.10 -0.04 -0.09 0.36 2 6 -0.04 -0.05 -0.04 -0.02 0.00 0.00 0.02 0.01 -0.02 3 1 0.11 0.36 0.02 0.16 -0.03 -0.08 -0.26 0.18 0.15 4 1 0.10 0.17 0.24 0.07 0.01 0.11 -0.04 -0.20 -0.17 5 6 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.06 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.03 7 1 -0.16 -0.14 0.01 -0.08 0.12 0.09 0.12 -0.22 -0.14 8 1 -0.25 -0.14 -0.01 0.09 -0.01 0.14 -0.13 0.03 -0.27 9 6 -0.01 -0.01 0.01 0.01 -0.07 0.01 0.00 -0.03 0.00 10 1 0.09 0.06 0.00 0.19 0.39 -0.35 0.10 0.20 -0.17 11 1 -0.10 0.00 -0.03 -0.22 0.48 0.23 -0.09 0.24 0.13 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.05 0.00 0.02 -0.02 -0.02 0.02 0.00 -0.04 14 1 0.05 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 15 6 -0.05 0.09 0.01 0.02 0.00 0.01 -0.02 -0.02 0.02 16 1 0.13 -0.32 -0.22 -0.28 -0.10 0.11 0.19 0.30 0.04 17 1 0.32 -0.21 0.09 0.12 -0.06 -0.01 -0.01 0.19 -0.33 18 1 0.13 -0.33 0.04 -0.21 0.05 -0.25 0.05 -0.21 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.02 -0.07 0.01 -0.01 0.01 0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1490.8041 1498.7415 1507.8025 Red. masses -- 1.0612 1.0667 1.0831 Frc consts -- 1.3895 1.4118 1.4508 IR Inten -- 3.6819 6.0329 9.4506 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.17 0.28 0.25 0.16 0.01 -0.08 -0.04 -0.08 2 6 -0.01 0.02 -0.03 0.03 -0.02 0.01 -0.01 0.01 0.00 3 1 0.09 0.20 -0.01 -0.38 -0.05 0.16 0.16 -0.03 -0.08 4 1 0.20 -0.30 0.11 -0.29 0.24 -0.29 0.09 -0.03 0.11 5 6 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 6 6 -0.01 -0.02 -0.04 0.00 -0.01 -0.05 0.01 0.01 0.01 7 1 -0.15 0.27 0.17 -0.16 0.34 0.20 0.01 -0.08 -0.04 8 1 0.17 -0.02 0.34 0.10 -0.09 0.42 -0.02 0.02 -0.09 9 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.14 -0.16 0.09 0.05 0.07 -0.06 0.00 0.03 -0.04 11 1 0.04 -0.17 -0.11 -0.04 0.09 0.03 0.00 0.04 0.03 12 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.07 13 1 -0.02 0.00 0.03 -0.03 -0.05 0.11 -0.15 -0.27 0.56 14 1 0.03 0.02 0.03 0.06 0.08 0.10 0.28 0.40 0.47 15 6 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 16 1 -0.04 0.12 0.09 0.17 0.08 -0.06 0.09 0.07 -0.02 17 1 0.20 0.06 -0.32 -0.05 0.06 -0.05 -0.06 0.05 -0.03 18 1 -0.11 -0.24 -0.23 0.11 -0.08 0.12 0.06 -0.02 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1510.9103 1517.8036 3041.2620 Red. masses -- 1.0885 1.0790 1.0369 Frc consts -- 1.4641 1.4646 5.6508 IR Inten -- 3.1320 14.5365 15.0202 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.08 -0.12 -0.14 -0.16 0.41 -0.28 0.35 0.05 2 6 -0.01 0.02 0.00 0.01 0.01 -0.02 -0.03 -0.03 -0.01 3 1 0.29 -0.05 -0.14 -0.12 0.27 0.11 0.17 -0.13 0.44 4 1 0.20 -0.07 0.23 0.06 -0.34 -0.09 0.50 0.16 -0.39 5 6 -0.06 -0.01 0.00 0.03 0.02 -0.05 0.00 0.00 0.00 6 6 0.02 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.15 0.10 0.10 -0.04 0.07 0.06 -0.01 0.01 -0.03 8 1 0.05 -0.04 0.15 0.08 0.02 0.09 0.01 -0.02 -0.01 9 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.10 0.11 -0.06 0.04 0.04 -0.03 0.01 -0.01 -0.01 11 1 -0.08 0.11 0.04 -0.01 0.07 0.04 -0.01 -0.01 0.01 12 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.05 0.06 -0.16 -0.01 -0.03 0.05 0.00 0.00 0.00 14 1 -0.07 -0.11 -0.13 0.03 0.03 0.05 0.00 0.00 0.00 15 6 -0.02 -0.02 -0.02 0.00 0.00 -0.03 0.02 -0.01 0.00 16 1 0.40 0.20 -0.12 -0.02 -0.28 -0.11 -0.08 0.06 -0.17 17 1 -0.29 0.15 0.01 -0.17 -0.14 0.43 0.08 0.12 0.07 18 1 0.30 -0.03 0.37 0.06 0.35 0.21 -0.19 -0.08 0.15 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.03 -0.09 0.08 -0.03 0.09 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3047.1173 3059.2359 3067.8297 Red. masses -- 1.0383 1.0616 1.0638 Frc consts -- 5.6798 5.8540 5.8991 IR Inten -- 22.5098 18.2838 12.2773 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.14 0.02 -0.02 0.03 0.01 -0.01 0.01 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 -0.05 0.16 0.01 -0.01 0.03 0.01 -0.01 0.02 4 1 0.18 0.06 -0.14 0.07 0.02 -0.05 0.02 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 -0.02 -0.06 0.01 -0.02 -0.02 7 1 -0.05 0.05 -0.10 0.26 -0.25 0.53 0.05 -0.04 0.09 8 1 0.06 -0.11 -0.03 -0.31 0.54 0.16 -0.18 0.32 0.10 9 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.06 -0.02 10 1 -0.03 0.04 0.04 -0.05 0.07 0.07 0.25 -0.34 -0.31 11 1 0.01 0.01 -0.01 0.15 0.18 -0.28 -0.30 -0.35 0.54 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.12 0.14 0.08 14 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.02 15 6 -0.04 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.19 -0.16 0.44 0.02 -0.02 0.04 0.03 -0.02 0.06 17 1 -0.21 -0.31 -0.18 -0.04 -0.05 -0.03 -0.02 -0.02 -0.01 18 1 0.47 0.19 -0.39 0.07 0.03 -0.05 0.07 0.02 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3085.5695 3102.7840 3111.0447 Red. masses -- 1.0639 1.1020 1.1004 Frc consts -- 5.9678 6.2510 6.2750 IR Inten -- 21.8054 14.4148 1.5156 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.05 0.06 0.01 -0.12 0.17 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.05 3 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.16 -0.11 0.36 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.34 -0.11 0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.05 0.06 -0.04 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.29 -0.27 0.62 -0.01 0.01 -0.01 8 1 0.04 -0.08 -0.02 0.28 -0.50 -0.16 0.02 -0.05 -0.01 9 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.03 0.01 0.04 10 1 0.01 -0.02 -0.01 -0.03 0.04 0.03 0.21 -0.31 -0.26 11 1 0.10 0.12 -0.17 -0.10 -0.13 0.19 0.11 0.15 -0.21 12 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.51 0.60 0.36 0.02 0.02 0.01 -0.06 -0.07 -0.04 14 1 -0.16 -0.28 0.28 0.01 0.02 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.03 16 1 0.00 0.00 0.00 -0.04 0.04 -0.10 -0.13 0.09 -0.26 17 1 0.00 0.01 0.00 0.00 0.01 0.01 0.10 0.16 0.10 18 1 0.00 0.00 0.00 0.08 0.03 -0.06 0.29 0.11 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3113.3599 3118.5380 3135.6859 Red. masses -- 1.0987 1.0996 1.1027 Frc consts -- 6.2744 6.3008 6.3879 IR Inten -- 24.8495 47.7411 21.0026 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.10 0.00 0.15 -0.20 -0.02 -0.47 0.62 0.09 2 6 0.02 0.01 -0.04 -0.03 0.00 0.05 0.06 -0.06 0.03 3 1 0.13 -0.09 0.30 -0.14 0.09 -0.31 -0.19 0.13 -0.49 4 1 -0.25 -0.08 0.19 0.32 0.11 -0.24 -0.08 -0.04 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 7 1 -0.03 0.03 -0.07 -0.04 0.04 -0.09 -0.02 0.02 -0.05 8 1 -0.10 0.17 0.05 -0.03 0.05 0.02 -0.03 0.05 0.02 9 6 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 0.46 0.39 -0.03 0.05 0.04 -0.03 0.04 0.04 11 1 -0.15 -0.20 0.28 -0.01 -0.01 0.01 -0.01 -0.01 0.01 12 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 0.09 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.03 -0.03 -0.04 0.05 -0.02 -0.01 -0.01 16 1 -0.10 0.08 -0.22 -0.21 0.16 -0.43 0.03 -0.03 0.08 17 1 0.00 -0.01 0.00 0.12 0.19 0.12 0.11 0.17 0.10 18 1 0.12 0.04 -0.09 0.41 0.15 -0.33 0.04 0.02 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.8780 3170.6154 3887.4524 Red. masses -- 1.1012 1.1032 1.0663 Frc consts -- 6.3967 6.5341 9.4940 IR Inten -- 28.6789 4.0753 20.8262 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 -0.04 0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.06 0.08 0.07 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 -0.02 -0.02 0.03 -0.03 -0.05 0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.05 0.07 -0.04 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.24 -0.27 -0.17 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.31 -0.58 0.62 0.00 0.00 0.00 15 6 -0.05 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.20 -0.18 0.44 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.39 0.60 0.34 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.30 -0.62 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 579.227312314.240442431.80992 X 0.99987 0.01410 0.00840 Y -0.01459 0.99801 0.06127 Z -0.00752 -0.06139 0.99809 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14953 0.03743 0.03562 Rotational constants (GHZ): 3.11577 0.77984 0.74214 Zero-point vibrational energy 501320.2 (Joules/Mol) 119.81841 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.70 71.27 133.19 216.10 318.29 (Kelvin) 337.53 367.11 390.70 414.14 488.81 514.47 574.79 627.62 667.77 763.32 781.56 1041.76 1192.93 1255.70 1297.72 1344.13 1375.86 1410.89 1454.69 1506.39 1536.96 1608.82 1671.97 1707.20 1737.15 1803.16 1842.53 1853.35 1921.00 1953.66 1998.31 2027.94 2038.24 2041.53 2055.79 2128.00 2135.00 2144.93 2156.35 2169.39 2173.86 2183.78 4375.69 4384.12 4401.55 4413.92 4439.44 4464.21 4476.09 4479.42 4486.87 4511.55 4517.58 4561.80 5593.17 Zero-point correction= 0.190943 (Hartree/Particle) Thermal correction to Energy= 0.201956 Thermal correction to Enthalpy= 0.202900 Thermal correction to Gibbs Free Energy= 0.153178 Sum of electronic and zero-point Energies= -461.853485 Sum of electronic and thermal Energies= -461.842472 Sum of electronic and thermal Enthalpies= -461.841528 Sum of electronic and thermal Free Energies= -461.891250 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.729 39.628 104.649 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.568 Vibrational 124.952 33.667 33.134 Vibration 1 0.594 1.983 5.590 Vibration 2 0.595 1.978 4.836 Vibration 3 0.602 1.954 3.605 Vibration 4 0.618 1.902 2.670 Vibration 5 0.648 1.809 1.949 Vibration 6 0.654 1.788 1.843 Vibration 7 0.666 1.754 1.695 Vibration 8 0.675 1.726 1.586 Vibration 9 0.685 1.696 1.487 Vibration 10 0.720 1.596 1.213 Vibration 11 0.733 1.560 1.133 Vibration 12 0.766 1.471 0.965 Vibration 13 0.797 1.391 0.839 Vibration 14 0.822 1.330 0.754 Vibration 15 0.885 1.182 0.586 Vibration 16 0.898 1.155 0.558 Q Log10(Q) Ln(Q) Total Bot 0.349406D-70 -70.456670 -162.232478 Total V=0 0.234815D+18 17.370726 39.997576 Vib (Bot) 0.447924D-84 -84.348796 -194.220280 Vib (Bot) 1 0.611571D+01 0.786447 1.810861 Vib (Bot) 2 0.417322D+01 0.620471 1.428688 Vib (Bot) 3 0.222002D+01 0.346358 0.797518 Vib (Bot) 4 0.134993D+01 0.130311 0.300052 Vib (Bot) 5 0.893671D+00 -0.048822 -0.112417 Vib (Bot) 6 0.837854D+00 -0.076831 -0.176911 Vib (Bot) 7 0.763041D+00 -0.117452 -0.270444 Vib (Bot) 8 0.711137D+00 -0.148047 -0.340890 Vib (Bot) 9 0.665154D+00 -0.177078 -0.407736 Vib (Bot) 10 0.546643D+00 -0.262296 -0.603959 Vib (Bot) 11 0.513419D+00 -0.289528 -0.666663 Vib (Bot) 12 0.446316D+00 -0.350357 -0.806728 Vib (Bot) 13 0.397488D+00 -0.400675 -0.922589 Vib (Bot) 14 0.365217D+00 -0.437449 -1.007263 Vib (Bot) 15 0.301301D+00 -0.520999 -1.199645 Vib (Bot) 16 0.290777D+00 -0.536440 -1.235199 Vib (V=0) 0.301024D+04 3.478600 8.009773 Vib (V=0) 1 0.663612D+01 0.821914 1.892527 Vib (V=0) 2 0.470307D+01 0.672381 1.548215 Vib (V=0) 3 0.277563D+01 0.443362 1.020879 Vib (V=0) 4 0.193955D+01 0.287701 0.662457 Vib (V=0) 5 0.152404D+01 0.182995 0.421362 Vib (V=0) 6 0.147570D+01 0.169000 0.389136 Vib (V=0) 7 0.141227D+01 0.149917 0.345196 Vib (V=0) 8 0.136932D+01 0.136505 0.314314 Vib (V=0) 9 0.133212D+01 0.124545 0.286775 Vib (V=0) 10 0.124082D+01 0.093710 0.215775 Vib (V=0) 11 0.121666D+01 0.085169 0.196108 Vib (V=0) 12 0.117022D+01 0.068268 0.157194 Vib (V=0) 13 0.113875D+01 0.056427 0.129928 Vib (V=0) 14 0.111918D+01 0.048900 0.112596 Vib (V=0) 15 0.108377D+01 0.034935 0.080442 Vib (V=0) 16 0.107840D+01 0.032781 0.075482 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.646309D+06 5.810440 13.379032 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002346 0.000002962 -0.000002167 2 6 0.000005598 0.000003139 0.000014940 3 1 -0.000002149 0.000001351 -0.000008546 4 1 -0.000002670 0.000000147 -0.000006265 5 6 -0.000037045 0.000038338 -0.000067679 6 6 0.000001003 -0.000002083 0.000016442 7 1 0.000002322 -0.000002086 -0.000004576 8 1 0.000004698 -0.000004311 -0.000005360 9 6 0.000009814 -0.000002020 0.000002059 10 1 -0.000000329 0.000000675 0.000002771 11 1 0.000000951 0.000001741 -0.000000727 12 6 -0.000049712 0.000032354 0.000054626 13 1 0.000000832 -0.000001012 -0.000001709 14 1 0.000002261 -0.000008643 0.000000125 15 6 0.000016083 -0.000018746 0.000014816 16 1 -0.000003801 0.000005122 -0.000006250 17 1 0.000002195 0.000002496 -0.000003033 18 1 -0.000006837 0.000004226 -0.000001679 19 8 0.000027897 -0.000030280 0.000039879 20 1 -0.000004480 0.000008652 0.000000433 21 8 0.000076321 -0.000057150 -0.000016919 22 8 -0.000045299 0.000025127 -0.000021182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076321 RMS 0.000021950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060238 RMS 0.000010322 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 --- 0.00120 0.00211 0.00228 0.00261 0.00282 Eigenvalues --- 0.00345 0.00451 0.03367 0.03742 0.03865 Eigenvalues --- 0.04196 0.04420 0.04479 0.04534 0.04601 Eigenvalues --- 0.04618 0.04823 0.06184 0.06815 0.07023 Eigenvalues --- 0.07487 0.07734 0.09269 0.10846 0.11805 Eigenvalues --- 0.12156 0.12460 0.12714 0.12981 0.14226 Eigenvalues --- 0.14353 0.14477 0.16457 0.18211 0.19050 Eigenvalues --- 0.21028 0.22803 0.24347 0.26610 0.27497 Eigenvalues --- 0.28015 0.28701 0.30058 0.33337 0.33445 Eigenvalues --- 0.33579 0.33724 0.33750 0.33972 0.34061 Eigenvalues --- 0.34081 0.34234 0.34576 0.34588 0.35004 Eigenvalues --- 0.35209 0.36411 0.39503 0.53939 0.54389 Angle between quadratic step and forces= 77.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043557 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00000 0.00000 0.00000 0.00000 2.05872 R2 2.06085 0.00001 0.00000 0.00003 0.00003 2.06088 R3 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06416 R4 2.88499 -0.00001 0.00000 -0.00004 -0.00004 2.88495 R5 2.89675 -0.00001 0.00000 -0.00004 -0.00004 2.89671 R6 2.88737 -0.00001 0.00000 -0.00009 -0.00009 2.88728 R7 2.70110 0.00005 0.00000 0.00023 0.00023 2.70133 R8 2.06203 0.00000 0.00000 0.00001 0.00001 2.06204 R9 2.06302 0.00001 0.00000 0.00002 0.00002 2.06304 R10 2.89428 0.00000 0.00000 0.00000 0.00000 2.89428 R11 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R12 2.06250 0.00000 0.00000 0.00001 0.00001 2.06251 R13 2.86022 -0.00001 0.00000 -0.00005 -0.00005 2.86017 R14 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R15 2.05319 0.00000 0.00000 -0.00001 -0.00001 2.05318 R16 2.74184 0.00006 0.00000 0.00030 0.00030 2.74214 R17 2.06060 0.00001 0.00000 0.00003 0.00003 2.06063 R18 2.05767 0.00000 0.00000 0.00000 0.00000 2.05767 R19 2.06352 0.00000 0.00000 0.00002 0.00002 2.06354 R20 1.81040 0.00000 0.00000 0.00000 0.00000 1.81040 R21 2.45646 -0.00006 0.00000 -0.00013 -0.00013 2.45633 A1 1.89669 0.00000 0.00000 -0.00001 -0.00001 1.89668 A2 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A3 1.92336 -0.00001 0.00000 -0.00007 -0.00007 1.92329 A4 1.88112 0.00000 0.00000 0.00001 0.00001 1.88113 A5 1.93762 0.00000 0.00000 0.00003 0.00003 1.93765 A6 1.93062 0.00001 0.00000 0.00005 0.00005 1.93067 A7 1.90880 0.00000 0.00000 0.00005 0.00005 1.90885 A8 1.91969 0.00000 0.00000 0.00009 0.00009 1.91978 A9 1.91247 0.00000 0.00000 -0.00010 -0.00010 1.91237 A10 1.95173 0.00000 0.00000 0.00009 0.00009 1.95182 A11 1.85840 0.00000 0.00000 -0.00010 -0.00010 1.85830 A12 1.91163 0.00000 0.00000 -0.00003 -0.00003 1.91160 A13 1.87004 0.00001 0.00000 0.00003 0.00003 1.87007 A14 1.89297 0.00001 0.00000 0.00001 0.00001 1.89298 A15 2.02831 -0.00002 0.00000 -0.00004 -0.00004 2.02827 A16 1.85498 0.00000 0.00000 -0.00006 -0.00006 1.85491 A17 1.90738 0.00001 0.00000 0.00007 0.00007 1.90745 A18 1.90247 0.00000 0.00000 0.00000 0.00000 1.90247 A19 1.93632 0.00000 0.00000 0.00001 0.00001 1.93633 A20 1.91066 0.00000 0.00000 0.00004 0.00004 1.91070 A21 1.99640 -0.00001 0.00000 -0.00009 -0.00009 1.99631 A22 1.85328 0.00000 0.00000 -0.00001 -0.00001 1.85327 A23 1.87421 0.00000 0.00000 0.00003 0.00003 1.87423 A24 1.88687 0.00001 0.00000 0.00002 0.00002 1.88689 A25 1.95319 0.00000 0.00000 0.00004 0.00004 1.95323 A26 1.96200 0.00001 0.00000 0.00012 0.00012 1.96212 A27 1.87490 -0.00001 0.00000 -0.00008 -0.00008 1.87482 A28 1.92334 0.00000 0.00000 0.00009 0.00009 1.92343 A29 1.86584 0.00000 0.00000 -0.00009 -0.00009 1.86574 A30 1.87981 0.00000 0.00000 -0.00010 -0.00010 1.87971 A31 1.93625 0.00000 0.00000 -0.00002 -0.00002 1.93623 A32 1.94395 0.00000 0.00000 0.00004 0.00004 1.94399 A33 1.92273 0.00001 0.00000 0.00007 0.00007 1.92280 A34 1.89637 0.00000 0.00000 -0.00005 -0.00005 1.89632 A35 1.88131 0.00000 0.00000 -0.00008 -0.00008 1.88123 A36 1.88122 0.00000 0.00000 0.00003 0.00003 1.88126 A37 1.89705 0.00000 0.00000 -0.00007 -0.00007 1.89698 A38 1.95283 -0.00001 0.00000 0.00000 0.00000 1.95282 D1 1.04925 0.00000 0.00000 -0.00003 -0.00003 1.04922 D2 -3.08410 0.00000 0.00000 0.00017 0.00017 -3.08393 D3 -0.98173 0.00000 0.00000 0.00013 0.00013 -0.98160 D4 -1.05303 0.00000 0.00000 0.00002 0.00002 -1.05302 D5 1.09680 0.00000 0.00000 0.00021 0.00021 1.09701 D6 -3.08401 0.00000 0.00000 0.00017 0.00017 -3.08384 D7 -3.14058 0.00000 0.00000 -0.00005 -0.00005 -3.14062 D8 -0.99074 0.00000 0.00000 0.00015 0.00015 -0.99059 D9 1.11163 0.00000 0.00000 0.00011 0.00011 1.11174 D10 1.16640 0.00000 0.00000 -0.00007 -0.00007 1.16633 D11 -0.82938 0.00000 0.00000 -0.00002 -0.00002 -0.82940 D12 -2.97894 0.00000 0.00000 0.00001 0.00001 -2.97893 D13 -0.96431 0.00000 0.00000 -0.00028 -0.00028 -0.96458 D14 -2.96009 0.00000 0.00000 -0.00022 -0.00022 -2.96031 D15 1.17354 0.00000 0.00000 -0.00020 -0.00020 1.17334 D16 -3.05177 0.00000 0.00000 -0.00023 -0.00023 -3.05199 D17 1.23564 0.00000 0.00000 -0.00017 -0.00017 1.23547 D18 -0.91392 0.00000 0.00000 -0.00015 -0.00015 -0.91407 D19 -1.06573 0.00000 0.00000 0.00005 0.00005 -1.06568 D20 3.10264 0.00000 0.00000 0.00010 0.00010 3.10274 D21 1.01605 0.00000 0.00000 -0.00002 -0.00002 1.01604 D22 1.05873 0.00000 0.00000 0.00023 0.00023 1.05896 D23 -1.05609 0.00001 0.00000 0.00028 0.00028 -1.05581 D24 3.14050 0.00000 0.00000 0.00017 0.00017 3.14067 D25 3.11458 0.00000 0.00000 0.00014 0.00014 3.11472 D26 0.99976 0.00000 0.00000 0.00019 0.00019 0.99995 D27 -1.08683 0.00000 0.00000 0.00007 0.00007 -1.08676 D28 -1.02967 -0.00001 0.00000 -0.00211 -0.00211 -1.03178 D29 -3.09227 -0.00001 0.00000 -0.00205 -0.00205 -3.09433 D30 1.07759 0.00000 0.00000 -0.00208 -0.00208 1.07552 D31 -0.61644 0.00000 0.00000 0.00027 0.00027 -0.61618 D32 -2.65613 0.00000 0.00000 0.00025 0.00025 -2.65588 D33 1.50675 0.00000 0.00000 0.00025 0.00025 1.50700 D34 1.50167 0.00000 0.00000 0.00032 0.00032 1.50200 D35 -0.53801 0.00000 0.00000 0.00031 0.00031 -0.53770 D36 -2.65831 0.00000 0.00000 0.00031 0.00031 -2.65800 D37 -2.76105 0.00000 0.00000 0.00028 0.00028 -2.76076 D38 1.48246 0.00000 0.00000 0.00026 0.00026 1.48272 D39 -0.63785 0.00000 0.00000 0.00027 0.00027 -0.63758 D40 -3.03594 0.00000 0.00000 0.00023 0.00023 -3.03571 D41 -0.86051 0.00000 0.00000 0.00048 0.00048 -0.86003 D42 1.20440 0.00000 0.00000 0.00037 0.00037 1.20477 D43 -0.87901 0.00000 0.00000 0.00021 0.00021 -0.87880 D44 1.29643 0.00000 0.00000 0.00046 0.00046 1.29689 D45 -2.92186 0.00000 0.00000 0.00035 0.00035 -2.92150 D46 1.11391 0.00000 0.00000 0.00023 0.00023 1.11413 D47 -2.99384 0.00000 0.00000 0.00047 0.00047 -2.99337 D48 -0.92894 0.00000 0.00000 0.00037 0.00037 -0.92857 D49 -3.06606 0.00000 0.00000 0.00128 0.00128 -3.06478 D50 1.11796 0.00000 0.00000 0.00133 0.00133 1.11928 D51 -0.94876 0.00000 0.00000 0.00132 0.00132 -0.94744 Item Value Threshold Converged? 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 7 days 5 hours 55 minutes 41.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 17:29:19 2018.