Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254807/Gau-39536.inp" -scrdir="/scratch/8254807/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39541. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p051.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.29649 -1.5505 1.60726 6 1.34526 -0.45806 1.52757 1 0.62788 -0.02091 2.22957 1 2.34805 -0.13328 1.81952 6 1.04465 0.01176 0.10595 6 -0.19634 -0.65041 -0.52057 1 0.05127 -1.70378 -0.70709 1 -0.39389 -0.19551 -1.49757 6 -1.48701 -0.6375 0.30987 1 -1.29789 -1.07035 1.30074 6 -2.61801 -1.41234 -0.36675 1 -2.33989 -2.46601 -0.48289 1 -2.83567 -1.00709 -1.36007 1 -3.52777 -1.36504 0.24217 6 1.07634 1.5307 -0.02783 1 0.27128 1.96992 0.56615 1 0.93248 1.83106 -1.07094 1 2.03709 1.91975 0.32169 8 2.129 -0.54962 -0.78834 8 3.33669 -0.11321 -0.49154 8 -1.90048 0.68753 0.6965 8 -2.19315 1.4547 -0.51318 1 -3.13524 1.65175 -0.36546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5271 estimate D2E/DX2 ! ! R5 R(5,6) 1.5398 estimate D2E/DX2 ! ! R6 R(5,15) 1.5251 estimate D2E/DX2 ! ! R7 R(5,19) 1.5135 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.0957 estimate D2E/DX2 ! ! R10 R(6,9) 1.5348 estimate D2E/DX2 ! ! R11 R(9,10) 1.0977 estimate D2E/DX2 ! ! R12 R(9,11) 1.5288 estimate D2E/DX2 ! ! R13 R(9,21) 1.4409 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.0947 estimate D2E/DX2 ! ! R16 R(11,14) 1.0958 estimate D2E/DX2 ! ! R17 R(15,16) 1.0926 estimate D2E/DX2 ! ! R18 R(15,17) 1.095 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 1.318 estimate D2E/DX2 ! ! R21 R(21,22) 1.462 estimate D2E/DX2 ! ! R22 R(22,23) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7901 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.496 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.4346 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1217 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1878 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7311 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.8981 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.5797 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.1522 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.1629 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.2235 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.6191 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4527 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.2434 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.9987 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.707 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.8344 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1081 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8894 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.2334 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.2177 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.0933 estimate D2E/DX2 ! ! A23 A(10,9,21) 99.779 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.8722 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2695 estimate D2E/DX2 ! ! A26 A(9,11,13) 111.166 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2667 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.073 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.1248 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8559 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.716 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.734 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.1469 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.1074 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2972 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7965 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6166 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.5403 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.0402 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 46.7806 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 178.7817 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.0918 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -74.0857 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 57.9154 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.042 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 166.9711 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -61.0278 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 57.0988 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -69.6789 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 174.9212 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 50.3805 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 159.0902 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 43.6903 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -80.8504 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 44.3806 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -71.0194 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 164.4399 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.033 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.7133 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.3251 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.8367 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -52.4169 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.8052 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 177.1155 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.8619 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.5264 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.3503 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.5407 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.9576 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -54.125 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.7048 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 56.4683 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 66.2617 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -55.3181 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 176.8551 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.734 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 59.6862 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -68.1406 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 61.8308 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -58.0122 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -178.8368 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -60.2034 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 179.9537 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 59.1291 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -169.6321 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 70.5249 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -50.2997 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 62.6519 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 179.3685 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -65.3628 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 118.7461 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.296494 -1.550496 1.607258 2 6 0 1.345257 -0.458060 1.527567 3 1 0 0.627882 -0.020912 2.229571 4 1 0 2.348046 -0.133275 1.819524 5 6 0 1.044652 0.011760 0.105951 6 6 0 -0.196337 -0.650412 -0.520568 7 1 0 0.051267 -1.703781 -0.707090 8 1 0 -0.393892 -0.195510 -1.497574 9 6 0 -1.487013 -0.637504 0.309870 10 1 0 -1.297886 -1.070355 1.300740 11 6 0 -2.618007 -1.412339 -0.366747 12 1 0 -2.339889 -2.466006 -0.482885 13 1 0 -2.835672 -1.007089 -1.360069 14 1 0 -3.527769 -1.365042 0.242171 15 6 0 1.076335 1.530696 -0.027833 16 1 0 0.271277 1.969920 0.566147 17 1 0 0.932482 1.831064 -1.070938 18 1 0 2.037092 1.919745 0.321685 19 8 0 2.128999 -0.549619 -0.788340 20 8 0 3.336685 -0.113207 -0.491538 21 8 0 -1.900477 0.687525 0.696495 22 8 0 -2.193146 1.454695 -0.513181 23 1 0 -3.135241 1.651745 -0.365459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096424 0.000000 3 H 1.781556 1.094776 0.000000 4 H 1.777451 1.093760 1.771928 0.000000 5 C 2.181282 1.527117 2.164377 2.157824 0.000000 6 C 2.750698 2.570675 2.939196 3.495332 1.539822 7 H 2.632545 2.867041 3.433440 3.758385 2.142646 8 H 3.785944 3.499293 3.868607 4.304095 2.164177 9 C 3.203854 3.088161 2.922023 4.152226 2.621537 10 H 2.656181 2.722602 2.381730 3.800010 2.843585 11 C 4.386240 4.495168 4.383233 5.574717 3.958102 12 H 4.293034 4.653393 4.705695 5.720092 4.235702 13 H 5.116162 5.110777 5.084709 6.143639 4.271321 14 H 5.017108 5.120668 4.798529 6.207294 4.777151 15 C 3.495102 2.539043 2.775693 2.792629 1.525145 16 H 3.811602 2.823623 2.618694 3.210507 2.155059 17 H 4.328994 3.487506 3.796835 3.770573 2.169681 18 H 3.774090 2.754404 3.064645 2.560294 2.161454 19 O 2.726483 2.446643 3.411843 2.649958 1.513510 20 O 3.260847 2.856833 3.840647 2.513726 2.371924 21 O 4.007350 3.540881 3.040527 4.470442 3.078829 22 O 5.070012 4.510386 4.202178 5.346549 3.598433 23 H 5.812593 5.301857 4.867551 6.166594 4.514785 6 7 8 9 10 6 C 0.000000 7 H 1.098037 0.000000 8 H 1.095675 1.760089 0.000000 9 C 1.534809 2.130131 2.158038 0.000000 10 H 2.169545 2.500565 3.068081 1.097703 0.000000 11 C 2.543360 2.706621 2.775992 1.528832 2.154109 12 H 2.809380 2.519699 3.157792 2.167782 2.492976 13 H 2.792502 3.040753 2.576792 2.178112 3.073873 14 H 3.491548 3.718244 3.770372 2.167621 2.485918 15 C 2.572880 3.460346 2.702128 3.374298 3.763974 16 H 2.875022 3.894306 3.064389 3.155301 3.499310 17 H 2.781162 3.661155 2.459327 3.722152 4.360921 18 H 3.507606 4.258147 3.700499 4.354191 4.584902 19 O 2.342872 2.378164 2.644501 3.780123 4.047093 20 O 3.573748 3.656550 3.864723 4.917846 5.060399 21 O 2.485037 3.390826 2.804191 1.440879 1.954065 22 O 2.901513 3.879557 2.632398 2.356551 3.235379 23 H 3.736461 4.640054 3.494142 2.900584 3.682651 11 12 13 14 15 11 C 0.000000 12 H 1.095925 0.000000 13 H 1.094666 1.773046 0.000000 14 H 1.095758 1.774510 1.781657 0.000000 15 C 4.735449 5.277432 4.849640 5.445730 0.000000 16 H 4.545099 5.253199 4.714448 5.065539 1.092634 17 H 4.860198 5.433142 4.726277 5.642091 1.094981 18 H 5.765992 6.248208 5.927772 6.462494 1.093881 19 O 4.843149 4.872043 5.018377 5.807400 2.452383 20 O 6.096038 6.144854 6.296933 7.016135 2.833129 21 O 2.460643 3.395405 2.824139 2.658481 3.177577 22 O 2.902040 3.923563 2.681499 3.209781 3.306183 23 H 3.107434 4.195503 2.854538 3.102305 4.226821 16 17 18 19 20 16 H 0.000000 17 H 1.771022 0.000000 18 H 1.783363 1.779726 0.000000 19 O 3.410842 2.679397 2.708941 0.000000 20 O 3.854198 3.145805 2.546206 1.317973 0.000000 21 O 2.525479 3.529470 4.142861 4.468997 5.429591 22 O 2.739304 3.197233 4.336841 4.772203 5.747853 23 H 3.545912 4.132339 5.224655 5.721630 6.709454 21 22 23 21 O 0.000000 22 O 1.462026 0.000000 23 H 1.892646 0.973752 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.296494 -1.550496 1.607258 2 6 0 1.345257 -0.458060 1.527567 3 1 0 0.627882 -0.020912 2.229571 4 1 0 2.348046 -0.133275 1.819524 5 6 0 1.044652 0.011760 0.105951 6 6 0 -0.196337 -0.650412 -0.520568 7 1 0 0.051267 -1.703781 -0.707090 8 1 0 -0.393892 -0.195510 -1.497574 9 6 0 -1.487013 -0.637504 0.309870 10 1 0 -1.297886 -1.070355 1.300740 11 6 0 -2.618007 -1.412339 -0.366747 12 1 0 -2.339889 -2.466006 -0.482885 13 1 0 -2.835672 -1.007089 -1.360069 14 1 0 -3.527769 -1.365042 0.242171 15 6 0 1.076335 1.530696 -0.027833 16 1 0 0.271277 1.969920 0.566147 17 1 0 0.932482 1.831064 -1.070938 18 1 0 2.037092 1.919745 0.321685 19 8 0 2.128999 -0.549619 -0.788340 20 8 0 3.336685 -0.113207 -0.491538 21 8 0 -1.900477 0.687525 0.696495 22 8 0 -2.193146 1.454695 -0.513181 23 1 0 -3.135241 1.651745 -0.365459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3095633 0.7506145 0.6882728 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.3567863555 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.3406308736 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.183299716 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35977 -19.32387 -19.32067 -19.31496 -10.36498 Alpha occ. eigenvalues -- -10.36140 -10.29961 -10.29167 -10.28648 -10.27601 Alpha occ. eigenvalues -- -1.28113 -1.22836 -1.03055 -0.98335 -0.88856 Alpha occ. eigenvalues -- -0.86236 -0.80072 -0.79691 -0.70856 -0.66618 Alpha occ. eigenvalues -- -0.61517 -0.59615 -0.59465 -0.58115 -0.57805 Alpha occ. eigenvalues -- -0.54693 -0.52728 -0.52122 -0.51368 -0.48416 Alpha occ. eigenvalues -- -0.48012 -0.47768 -0.46959 -0.46028 -0.44463 Alpha occ. eigenvalues -- -0.43039 -0.42089 -0.40570 -0.36492 -0.35819 Alpha occ. eigenvalues -- -0.35660 Alpha virt. eigenvalues -- 0.02358 0.03354 0.03715 0.04099 0.05036 Alpha virt. eigenvalues -- 0.05327 0.05678 0.05842 0.06391 0.07343 Alpha virt. eigenvalues -- 0.07508 0.07998 0.08373 0.09313 0.10397 Alpha virt. eigenvalues -- 0.10658 0.10979 0.11441 0.11613 0.12158 Alpha virt. eigenvalues -- 0.12540 0.13342 0.13620 0.13786 0.14173 Alpha virt. eigenvalues -- 0.14360 0.14796 0.15124 0.15587 0.15865 Alpha virt. eigenvalues -- 0.16615 0.17250 0.17530 0.17640 0.18420 Alpha virt. eigenvalues -- 0.18465 0.19030 0.19811 0.20028 0.20583 Alpha virt. eigenvalues -- 0.21219 0.21888 0.22036 0.22255 0.23149 Alpha virt. eigenvalues -- 0.23486 0.23938 0.24240 0.24540 0.24915 Alpha virt. eigenvalues -- 0.25694 0.25949 0.26830 0.27227 0.27418 Alpha virt. eigenvalues -- 0.27864 0.28380 0.28954 0.29470 0.29893 Alpha virt. eigenvalues -- 0.30149 0.30744 0.31021 0.31146 0.31900 Alpha virt. eigenvalues -- 0.32156 0.32572 0.32910 0.33745 0.34553 Alpha virt. eigenvalues -- 0.34799 0.35543 0.35691 0.35935 0.36609 Alpha virt. eigenvalues -- 0.36900 0.37250 0.37897 0.38149 0.38228 Alpha virt. eigenvalues -- 0.38907 0.39402 0.40248 0.40548 0.40885 Alpha virt. eigenvalues -- 0.41048 0.41181 0.41921 0.42219 0.42601 Alpha virt. eigenvalues -- 0.42993 0.43542 0.43699 0.44086 0.44371 Alpha virt. eigenvalues -- 0.44662 0.45382 0.46390 0.46434 0.46555 Alpha virt. eigenvalues -- 0.47240 0.48017 0.48406 0.48759 0.49082 Alpha virt. eigenvalues -- 0.49391 0.49879 0.50301 0.51419 0.51888 Alpha virt. eigenvalues -- 0.52319 0.52451 0.53052 0.53203 0.53739 Alpha virt. eigenvalues -- 0.54131 0.54838 0.55638 0.55904 0.56447 Alpha virt. eigenvalues -- 0.57191 0.57404 0.58007 0.58785 0.59415 Alpha virt. eigenvalues -- 0.59706 0.60116 0.60413 0.61536 0.61722 Alpha virt. eigenvalues -- 0.62352 0.63026 0.63521 0.64259 0.64678 Alpha virt. eigenvalues -- 0.65102 0.65411 0.66649 0.67379 0.68685 Alpha virt. eigenvalues -- 0.68913 0.69506 0.69982 0.70217 0.71203 Alpha virt. eigenvalues -- 0.71847 0.72312 0.73380 0.73797 0.74632 Alpha virt. eigenvalues -- 0.75281 0.75683 0.76388 0.76757 0.77077 Alpha virt. eigenvalues -- 0.77325 0.78142 0.78456 0.78995 0.80079 Alpha virt. eigenvalues -- 0.80374 0.81460 0.81676 0.81939 0.82992 Alpha virt. eigenvalues -- 0.83473 0.84543 0.84940 0.85394 0.86398 Alpha virt. eigenvalues -- 0.86817 0.87251 0.87528 0.88141 0.88611 Alpha virt. eigenvalues -- 0.89392 0.89658 0.90287 0.90760 0.91420 Alpha virt. eigenvalues -- 0.91793 0.92471 0.92681 0.93237 0.93538 Alpha virt. eigenvalues -- 0.94163 0.94483 0.95576 0.95785 0.96861 Alpha virt. eigenvalues -- 0.97047 0.97729 0.98130 0.98694 0.99007 Alpha virt. eigenvalues -- 1.00213 1.00316 1.01154 1.01563 1.01921 Alpha virt. eigenvalues -- 1.02745 1.03799 1.03901 1.04918 1.05485 Alpha virt. eigenvalues -- 1.06014 1.06330 1.07265 1.07580 1.08123 Alpha virt. eigenvalues -- 1.08861 1.09328 1.09855 1.10303 1.11359 Alpha virt. eigenvalues -- 1.11510 1.11617 1.12964 1.13847 1.14301 Alpha virt. eigenvalues -- 1.14417 1.15131 1.15837 1.16299 1.17049 Alpha virt. eigenvalues -- 1.17775 1.18434 1.18841 1.19701 1.20818 Alpha virt. eigenvalues -- 1.21494 1.22003 1.23060 1.23377 1.23988 Alpha virt. eigenvalues -- 1.24273 1.25435 1.26021 1.26890 1.27970 Alpha virt. eigenvalues -- 1.28830 1.29105 1.30038 1.30557 1.31662 Alpha virt. eigenvalues -- 1.32508 1.33653 1.34070 1.34290 1.34817 Alpha virt. eigenvalues -- 1.35488 1.36299 1.36674 1.37154 1.37768 Alpha virt. eigenvalues -- 1.38851 1.39322 1.40954 1.41217 1.41705 Alpha virt. eigenvalues -- 1.42532 1.42990 1.43133 1.44597 1.44720 Alpha virt. eigenvalues -- 1.45014 1.46810 1.47389 1.47811 1.48273 Alpha virt. eigenvalues -- 1.50713 1.51126 1.52007 1.52601 1.53356 Alpha virt. eigenvalues -- 1.54267 1.54894 1.55166 1.55856 1.56397 Alpha virt. eigenvalues -- 1.56829 1.58008 1.59089 1.59272 1.59819 Alpha virt. eigenvalues -- 1.60232 1.60851 1.61071 1.61779 1.62303 Alpha virt. eigenvalues -- 1.63144 1.63564 1.63748 1.65419 1.65569 Alpha virt. eigenvalues -- 1.66069 1.66515 1.67088 1.67850 1.68530 Alpha virt. eigenvalues -- 1.69197 1.69341 1.70218 1.71031 1.71701 Alpha virt. eigenvalues -- 1.72337 1.73342 1.73685 1.75107 1.75492 Alpha virt. eigenvalues -- 1.76229 1.76752 1.77344 1.78911 1.79148 Alpha virt. eigenvalues -- 1.80022 1.80337 1.81165 1.81384 1.82064 Alpha virt. eigenvalues -- 1.82882 1.84219 1.84650 1.85246 1.85846 Alpha virt. eigenvalues -- 1.86370 1.87298 1.87607 1.88887 1.89667 Alpha virt. eigenvalues -- 1.90943 1.91322 1.92292 1.92765 1.94092 Alpha virt. eigenvalues -- 1.95103 1.95770 1.96306 1.97749 1.98853 Alpha virt. eigenvalues -- 1.98914 2.00479 2.00603 2.01302 2.02304 Alpha virt. eigenvalues -- 2.02961 2.04394 2.05282 2.05365 2.06639 Alpha virt. eigenvalues -- 2.07036 2.08361 2.09047 2.10248 2.10481 Alpha virt. eigenvalues -- 2.11546 2.12350 2.13457 2.14323 2.14890 Alpha virt. eigenvalues -- 2.15849 2.17871 2.18436 2.19315 2.20097 Alpha virt. eigenvalues -- 2.20388 2.21175 2.22497 2.23034 2.23574 Alpha virt. eigenvalues -- 2.23893 2.25010 2.26118 2.27277 2.27968 Alpha virt. eigenvalues -- 2.28549 2.30083 2.30490 2.31139 2.32252 Alpha virt. eigenvalues -- 2.32342 2.34694 2.35873 2.36756 2.38108 Alpha virt. eigenvalues -- 2.38568 2.40067 2.40825 2.42388 2.43129 Alpha virt. eigenvalues -- 2.44320 2.46022 2.46318 2.46878 2.49775 Alpha virt. eigenvalues -- 2.50918 2.51751 2.53845 2.54776 2.55110 Alpha virt. eigenvalues -- 2.56631 2.57903 2.59762 2.61040 2.63322 Alpha virt. eigenvalues -- 2.64595 2.65287 2.67333 2.69972 2.70511 Alpha virt. eigenvalues -- 2.70909 2.72571 2.73774 2.77482 2.78178 Alpha virt. eigenvalues -- 2.78971 2.80236 2.81641 2.83722 2.86249 Alpha virt. eigenvalues -- 2.88560 2.90315 2.91910 2.95346 2.96053 Alpha virt. eigenvalues -- 2.97269 2.99303 3.01759 3.02572 3.04929 Alpha virt. eigenvalues -- 3.05969 3.06940 3.10225 3.13432 3.14869 Alpha virt. eigenvalues -- 3.16650 3.17709 3.18830 3.20931 3.24410 Alpha virt. eigenvalues -- 3.25343 3.26641 3.28357 3.29689 3.31688 Alpha virt. eigenvalues -- 3.32602 3.33546 3.33769 3.36515 3.37320 Alpha virt. eigenvalues -- 3.38532 3.40065 3.40915 3.43709 3.45285 Alpha virt. eigenvalues -- 3.45735 3.46318 3.47281 3.48318 3.49960 Alpha virt. eigenvalues -- 3.50560 3.52131 3.54043 3.54827 3.55403 Alpha virt. eigenvalues -- 3.56507 3.57401 3.58039 3.59049 3.59998 Alpha virt. eigenvalues -- 3.60413 3.61466 3.63493 3.64615 3.64891 Alpha virt. eigenvalues -- 3.65205 3.66729 3.67820 3.68016 3.69281 Alpha virt. eigenvalues -- 3.71325 3.72276 3.72588 3.73800 3.75613 Alpha virt. eigenvalues -- 3.76128 3.76597 3.77632 3.78864 3.80038 Alpha virt. eigenvalues -- 3.80305 3.82363 3.83575 3.84104 3.86144 Alpha virt. eigenvalues -- 3.86585 3.87365 3.88595 3.90783 3.91478 Alpha virt. eigenvalues -- 3.93072 3.94409 3.94607 3.95711 3.96591 Alpha virt. eigenvalues -- 3.97884 3.98912 4.00716 4.01163 4.02338 Alpha virt. eigenvalues -- 4.03355 4.04115 4.05052 4.05614 4.06607 Alpha virt. eigenvalues -- 4.07553 4.08056 4.10190 4.10628 4.10867 Alpha virt. eigenvalues -- 4.12873 4.14109 4.15398 4.16466 4.17434 Alpha virt. eigenvalues -- 4.19005 4.19953 4.21782 4.24051 4.24449 Alpha virt. eigenvalues -- 4.25247 4.26620 4.27469 4.28698 4.30331 Alpha virt. eigenvalues -- 4.32408 4.34688 4.35672 4.36360 4.39398 Alpha virt. eigenvalues -- 4.39988 4.41337 4.42620 4.45436 4.45640 Alpha virt. eigenvalues -- 4.47008 4.48694 4.50652 4.50673 4.51666 Alpha virt. eigenvalues -- 4.52989 4.54810 4.54931 4.56238 4.57390 Alpha virt. eigenvalues -- 4.58400 4.59149 4.60423 4.61839 4.63325 Alpha virt. eigenvalues -- 4.64816 4.65169 4.66959 4.68748 4.69085 Alpha virt. eigenvalues -- 4.70265 4.70731 4.71593 4.74718 4.75869 Alpha virt. eigenvalues -- 4.76003 4.79221 4.79692 4.81187 4.82401 Alpha virt. eigenvalues -- 4.84047 4.85467 4.86672 4.88496 4.89944 Alpha virt. eigenvalues -- 4.90372 4.92543 4.94957 4.95835 4.97910 Alpha virt. eigenvalues -- 4.99149 4.99941 5.01128 5.04005 5.04654 Alpha virt. eigenvalues -- 5.06729 5.07213 5.08244 5.10263 5.11109 Alpha virt. eigenvalues -- 5.11607 5.13859 5.14065 5.15295 5.17210 Alpha virt. eigenvalues -- 5.19419 5.19746 5.20814 5.23079 5.23989 Alpha virt. eigenvalues -- 5.24048 5.25637 5.27330 5.28166 5.29498 Alpha virt. eigenvalues -- 5.31743 5.32425 5.33798 5.34624 5.36674 Alpha virt. eigenvalues -- 5.39092 5.41252 5.42589 5.45403 5.46802 Alpha virt. eigenvalues -- 5.48588 5.50681 5.51724 5.54475 5.54683 Alpha virt. eigenvalues -- 5.57070 5.58874 5.61340 5.61503 5.63697 Alpha virt. eigenvalues -- 5.66021 5.70617 5.76174 5.80114 5.82377 Alpha virt. eigenvalues -- 5.84737 5.85958 5.87455 5.89146 5.90326 Alpha virt. eigenvalues -- 5.92261 5.94226 5.95199 5.98999 6.00975 Alpha virt. eigenvalues -- 6.03007 6.04578 6.06644 6.07792 6.12419 Alpha virt. eigenvalues -- 6.13406 6.19604 6.25633 6.27949 6.29791 Alpha virt. eigenvalues -- 6.31391 6.34831 6.36036 6.41346 6.42850 Alpha virt. eigenvalues -- 6.45673 6.49374 6.52007 6.52451 6.55896 Alpha virt. eigenvalues -- 6.60337 6.62036 6.64397 6.65280 6.65960 Alpha virt. eigenvalues -- 6.68112 6.68703 6.71001 6.74835 6.76412 Alpha virt. eigenvalues -- 6.77584 6.80356 6.80743 6.82168 6.84429 Alpha virt. eigenvalues -- 6.87820 6.89501 6.90665 6.96815 6.97805 Alpha virt. eigenvalues -- 6.98361 7.02336 7.05497 7.09804 7.11547 Alpha virt. eigenvalues -- 7.15595 7.17280 7.18231 7.23910 7.26340 Alpha virt. eigenvalues -- 7.32718 7.34558 7.39676 7.49928 7.51113 Alpha virt. eigenvalues -- 7.55649 7.71011 7.83624 7.86005 7.97522 Alpha virt. eigenvalues -- 8.12805 8.31908 8.38792 13.55405 15.09719 Alpha virt. eigenvalues -- 15.21508 15.66159 17.38696 17.57086 17.74071 Alpha virt. eigenvalues -- 17.78465 18.76996 19.80597 Beta occ. eigenvalues -- -19.35081 -19.32387 -19.32067 -19.29806 -10.36532 Beta occ. eigenvalues -- -10.36142 -10.29961 -10.29167 -10.28631 -10.27586 Beta occ. eigenvalues -- -1.25199 -1.22835 -1.03042 -0.96182 -0.87775 Beta occ. eigenvalues -- -0.85204 -0.79966 -0.79608 -0.70645 -0.65940 Beta occ. eigenvalues -- -0.61423 -0.59313 -0.59067 -0.57005 -0.54591 Beta occ. eigenvalues -- -0.54278 -0.52077 -0.51526 -0.49843 -0.48174 Beta occ. eigenvalues -- -0.47967 -0.47097 -0.46111 -0.45436 -0.44283 Beta occ. eigenvalues -- -0.42108 -0.41740 -0.40537 -0.36381 -0.33866 Beta virt. eigenvalues -- -0.02450 0.02358 0.03363 0.03722 0.04111 Beta virt. eigenvalues -- 0.05070 0.05357 0.05686 0.05856 0.06376 Beta virt. eigenvalues -- 0.07343 0.07553 0.08034 0.08398 0.09352 Beta virt. eigenvalues -- 0.10424 0.10663 0.10995 0.11446 0.11629 Beta virt. eigenvalues -- 0.12216 0.12571 0.13525 0.13639 0.13936 Beta virt. eigenvalues -- 0.14177 0.14368 0.14791 0.15150 0.15684 Beta virt. eigenvalues -- 0.15880 0.16748 0.17265 0.17554 0.17683 Beta virt. eigenvalues -- 0.18439 0.18646 0.19196 0.19904 0.20094 Beta virt. eigenvalues -- 0.20629 0.21253 0.22003 0.22032 0.22416 Beta virt. eigenvalues -- 0.23484 0.23514 0.24129 0.24413 0.24630 Beta virt. eigenvalues -- 0.24966 0.25834 0.26140 0.26845 0.27299 Beta virt. eigenvalues -- 0.27611 0.27919 0.28423 0.29060 0.29544 Beta virt. eigenvalues -- 0.29986 0.30208 0.30833 0.31040 0.31211 Beta virt. eigenvalues -- 0.31979 0.32304 0.32651 0.32927 0.33789 Beta virt. eigenvalues -- 0.34573 0.34887 0.35584 0.35745 0.35989 Beta virt. eigenvalues -- 0.36659 0.36913 0.37262 0.37901 0.38150 Beta virt. eigenvalues -- 0.38243 0.38909 0.39419 0.40269 0.40570 Beta virt. eigenvalues -- 0.40897 0.41123 0.41176 0.41933 0.42269 Beta virt. eigenvalues -- 0.42612 0.43033 0.43554 0.43709 0.44096 Beta virt. eigenvalues -- 0.44439 0.44703 0.45401 0.46401 0.46465 Beta virt. eigenvalues -- 0.46598 0.47251 0.48032 0.48409 0.48774 Beta virt. eigenvalues -- 0.49096 0.49425 0.49893 0.50327 0.51458 Beta virt. eigenvalues -- 0.51902 0.52334 0.52459 0.53083 0.53226 Beta virt. eigenvalues -- 0.53764 0.54151 0.54850 0.55662 0.55924 Beta virt. eigenvalues -- 0.56471 0.57206 0.57431 0.58003 0.58798 Beta virt. eigenvalues -- 0.59472 0.59708 0.60154 0.60451 0.61582 Beta virt. eigenvalues -- 0.61748 0.62360 0.63124 0.63575 0.64289 Beta virt. eigenvalues -- 0.64678 0.65144 0.65442 0.66659 0.67429 Beta virt. eigenvalues -- 0.68776 0.69010 0.69671 0.70096 0.70346 Beta virt. eigenvalues -- 0.71233 0.71856 0.72365 0.73411 0.73854 Beta virt. eigenvalues -- 0.74764 0.75395 0.75701 0.76445 0.76786 Beta virt. eigenvalues -- 0.77115 0.77349 0.78191 0.78530 0.79155 Beta virt. eigenvalues -- 0.80210 0.80529 0.81700 0.81754 0.82042 Beta virt. eigenvalues -- 0.83029 0.83568 0.84620 0.85093 0.85426 Beta virt. eigenvalues -- 0.86465 0.86887 0.87310 0.87567 0.88224 Beta virt. eigenvalues -- 0.88685 0.89457 0.89713 0.90387 0.90807 Beta virt. eigenvalues -- 0.91446 0.91902 0.92541 0.92716 0.93331 Beta virt. eigenvalues -- 0.93573 0.94210 0.94535 0.95640 0.95806 Beta virt. eigenvalues -- 0.96909 0.97058 0.97778 0.98202 0.98737 Beta virt. eigenvalues -- 0.99108 1.00252 1.00355 1.01272 1.01601 Beta virt. eigenvalues -- 1.01983 1.02775 1.03844 1.03973 1.05008 Beta virt. eigenvalues -- 1.05514 1.06134 1.06357 1.07290 1.07714 Beta virt. eigenvalues -- 1.08169 1.08863 1.09493 1.09898 1.10385 Beta virt. eigenvalues -- 1.11435 1.11525 1.11656 1.13033 1.13915 Beta virt. eigenvalues -- 1.14341 1.14525 1.15158 1.15854 1.16316 Beta virt. eigenvalues -- 1.17065 1.17802 1.18498 1.18959 1.19728 Beta virt. eigenvalues -- 1.20833 1.21516 1.22033 1.23070 1.23403 Beta virt. eigenvalues -- 1.24021 1.24302 1.25489 1.26046 1.26952 Beta virt. eigenvalues -- 1.27977 1.28845 1.29153 1.30084 1.30593 Beta virt. eigenvalues -- 1.31713 1.32544 1.33728 1.34104 1.34349 Beta virt. eigenvalues -- 1.34845 1.35509 1.36354 1.36720 1.37249 Beta virt. eigenvalues -- 1.37926 1.38937 1.39342 1.41054 1.41300 Beta virt. eigenvalues -- 1.41785 1.42561 1.43054 1.43187 1.44749 Beta virt. eigenvalues -- 1.44802 1.45345 1.46847 1.47427 1.47866 Beta virt. eigenvalues -- 1.48319 1.50827 1.51185 1.52025 1.52640 Beta virt. eigenvalues -- 1.53396 1.54390 1.55008 1.55236 1.55921 Beta virt. eigenvalues -- 1.56467 1.56889 1.58048 1.59141 1.59322 Beta virt. eigenvalues -- 1.59856 1.60304 1.60896 1.61139 1.61882 Beta virt. eigenvalues -- 1.62467 1.63247 1.63610 1.63896 1.65462 Beta virt. eigenvalues -- 1.65621 1.66147 1.66576 1.67152 1.67872 Beta virt. eigenvalues -- 1.68689 1.69270 1.69390 1.70345 1.71066 Beta virt. eigenvalues -- 1.71739 1.72391 1.73426 1.73950 1.75164 Beta virt. eigenvalues -- 1.75560 1.76298 1.76841 1.77417 1.78989 Beta virt. eigenvalues -- 1.79154 1.80095 1.80415 1.81298 1.81447 Beta virt. eigenvalues -- 1.82123 1.82947 1.84260 1.84703 1.85291 Beta virt. eigenvalues -- 1.85890 1.86477 1.87378 1.87722 1.89003 Beta virt. eigenvalues -- 1.89753 1.91015 1.91520 1.92368 1.92833 Beta virt. eigenvalues -- 1.94191 1.95149 1.95934 1.96384 1.97831 Beta virt. eigenvalues -- 1.98921 1.99058 2.00554 2.00747 2.01417 Beta virt. eigenvalues -- 2.02517 2.03140 2.04471 2.05343 2.05464 Beta virt. eigenvalues -- 2.06887 2.07250 2.08408 2.09358 2.10509 Beta virt. eigenvalues -- 2.10540 2.11867 2.12826 2.13571 2.14529 Beta virt. eigenvalues -- 2.14955 2.16537 2.18122 2.19188 2.19548 Beta virt. eigenvalues -- 2.20307 2.20845 2.21500 2.22762 2.23376 Beta virt. eigenvalues -- 2.23942 2.24269 2.25157 2.26524 2.27577 Beta virt. eigenvalues -- 2.28242 2.28985 2.30216 2.30761 2.31237 Beta virt. eigenvalues -- 2.32429 2.32709 2.34801 2.36008 2.36868 Beta virt. eigenvalues -- 2.38335 2.38791 2.40401 2.41097 2.42550 Beta virt. eigenvalues -- 2.43324 2.44410 2.46191 2.46443 2.47004 Beta virt. eigenvalues -- 2.49889 2.51127 2.52109 2.54136 2.54916 Beta virt. eigenvalues -- 2.55277 2.56765 2.58144 2.60022 2.61274 Beta virt. eigenvalues -- 2.63747 2.64860 2.65658 2.67506 2.70419 Beta virt. eigenvalues -- 2.70955 2.71197 2.72707 2.73950 2.77627 Beta virt. eigenvalues -- 2.78526 2.79088 2.80343 2.81831 2.83826 Beta virt. eigenvalues -- 2.86362 2.88633 2.90420 2.92128 2.95431 Beta virt. eigenvalues -- 2.96355 2.97449 2.99487 3.01965 3.02744 Beta virt. eigenvalues -- 3.05055 3.06163 3.07036 3.10664 3.13652 Beta virt. eigenvalues -- 3.14971 3.16834 3.17821 3.19061 3.21043 Beta virt. eigenvalues -- 3.24495 3.26076 3.26882 3.28723 3.29763 Beta virt. eigenvalues -- 3.32094 3.32810 3.33656 3.33938 3.36724 Beta virt. eigenvalues -- 3.37550 3.38602 3.40140 3.41171 3.43858 Beta virt. eigenvalues -- 3.45353 3.45865 3.46493 3.47400 3.48394 Beta virt. eigenvalues -- 3.49983 3.50686 3.52171 3.54133 3.54924 Beta virt. eigenvalues -- 3.55455 3.56520 3.57456 3.58075 3.59106 Beta virt. eigenvalues -- 3.60049 3.60477 3.61502 3.63512 3.64697 Beta virt. eigenvalues -- 3.64925 3.65266 3.66787 3.67876 3.68071 Beta virt. eigenvalues -- 3.69302 3.71340 3.72312 3.72623 3.73873 Beta virt. eigenvalues -- 3.75655 3.76180 3.76661 3.77695 3.78913 Beta virt. eigenvalues -- 3.80081 3.80384 3.82383 3.83635 3.84144 Beta virt. eigenvalues -- 3.86161 3.86645 3.87400 3.88614 3.90827 Beta virt. eigenvalues -- 3.91549 3.93130 3.94469 3.94656 3.95755 Beta virt. eigenvalues -- 3.96676 3.97919 3.99024 4.00759 4.01209 Beta virt. eigenvalues -- 4.02396 4.03387 4.04238 4.05116 4.05657 Beta virt. eigenvalues -- 4.06646 4.07635 4.08128 4.10235 4.10691 Beta virt. eigenvalues -- 4.10938 4.12937 4.14189 4.15539 4.16541 Beta virt. eigenvalues -- 4.17490 4.19035 4.20125 4.21814 4.24098 Beta virt. eigenvalues -- 4.24503 4.25298 4.26742 4.27543 4.28761 Beta virt. eigenvalues -- 4.30424 4.32455 4.34739 4.35693 4.36509 Beta virt. eigenvalues -- 4.39555 4.40109 4.41994 4.43019 4.45539 Beta virt. eigenvalues -- 4.45896 4.47089 4.48760 4.50717 4.50784 Beta virt. eigenvalues -- 4.51846 4.53143 4.54995 4.55082 4.56650 Beta virt. eigenvalues -- 4.57568 4.58423 4.59205 4.60464 4.61985 Beta virt. eigenvalues -- 4.63435 4.65164 4.66013 4.67024 4.69047 Beta virt. eigenvalues -- 4.69890 4.70795 4.70996 4.71746 4.75238 Beta virt. eigenvalues -- 4.75948 4.76190 4.79317 4.80145 4.81410 Beta virt. eigenvalues -- 4.82593 4.84160 4.85628 4.87093 4.88570 Beta virt. eigenvalues -- 4.90093 4.90604 4.92863 4.95116 4.96228 Beta virt. eigenvalues -- 4.97919 4.99189 5.00002 5.01271 5.04024 Beta virt. eigenvalues -- 5.04719 5.06832 5.07269 5.08284 5.10389 Beta virt. eigenvalues -- 5.11163 5.11712 5.13904 5.14081 5.15375 Beta virt. eigenvalues -- 5.17265 5.19470 5.19882 5.20859 5.23090 Beta virt. eigenvalues -- 5.24025 5.24116 5.25711 5.27450 5.28240 Beta virt. eigenvalues -- 5.29539 5.31776 5.32446 5.33825 5.34660 Beta virt. eigenvalues -- 5.36716 5.39121 5.41265 5.42614 5.45428 Beta virt. eigenvalues -- 5.46869 5.48674 5.50708 5.51772 5.54509 Beta virt. eigenvalues -- 5.54756 5.57087 5.58933 5.61399 5.61557 Beta virt. eigenvalues -- 5.63789 5.66114 5.70783 5.76951 5.80243 Beta virt. eigenvalues -- 5.82440 5.85020 5.86006 5.87517 5.89344 Beta virt. eigenvalues -- 5.90387 5.92493 5.94368 5.95368 5.99236 Beta virt. eigenvalues -- 6.02006 6.03362 6.04766 6.07432 6.08609 Beta virt. eigenvalues -- 6.12738 6.14153 6.19664 6.27821 6.29151 Beta virt. eigenvalues -- 6.32695 6.33793 6.36202 6.36388 6.41453 Beta virt. eigenvalues -- 6.43113 6.46140 6.50646 6.52304 6.54809 Beta virt. eigenvalues -- 6.56219 6.61096 6.62927 6.65667 6.66875 Beta virt. eigenvalues -- 6.67179 6.68620 6.69170 6.71347 6.75025 Beta virt. eigenvalues -- 6.77241 6.78196 6.80579 6.82388 6.85645 Beta virt. eigenvalues -- 6.87008 6.89441 6.90242 6.92186 6.97875 Beta virt. eigenvalues -- 6.98359 7.01529 7.02419 7.07567 7.09833 Beta virt. eigenvalues -- 7.11604 7.15885 7.19664 7.21277 7.24805 Beta virt. eigenvalues -- 7.26519 7.33360 7.36904 7.41211 7.50032 Beta virt. eigenvalues -- 7.53939 7.55871 7.71037 7.84444 7.86343 Beta virt. eigenvalues -- 7.98741 8.12817 8.31915 8.39787 13.58241 Beta virt. eigenvalues -- 15.09738 15.22829 15.66227 17.38700 17.57098 Beta virt. eigenvalues -- 17.74066 17.78493 18.77004 19.80617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.442059 0.484095 -0.015394 -0.023886 -0.140015 -0.046614 2 C 0.484095 6.926728 0.287390 0.556824 -0.818101 -0.046197 3 H -0.015394 0.287390 0.440507 -0.053656 0.061120 0.015977 4 H -0.023886 0.556824 -0.053656 0.516063 -0.160819 0.029020 5 C -0.140015 -0.818101 0.061120 -0.160819 7.931122 -0.581392 6 C -0.046614 -0.046197 0.015977 0.029020 -0.581392 6.728706 7 H -0.036827 -0.063528 0.010762 -0.006729 -0.238377 0.280026 8 H 0.007516 0.070522 0.007473 0.008092 -0.150081 0.430341 9 C 0.003398 -0.022814 -0.002838 -0.002586 0.100496 -0.089753 10 H -0.020855 -0.042497 -0.049879 0.012674 0.015565 -0.123831 11 C 0.009305 0.009385 0.001589 -0.002454 -0.012395 0.085467 12 H 0.002145 0.001844 0.000184 -0.000377 0.001788 -0.006805 13 H 0.000444 0.001978 -0.000521 -0.000157 -0.003680 -0.036538 14 H -0.000069 0.000718 0.000604 -0.000021 0.002008 0.001841 15 C 0.018333 -0.116988 -0.011779 -0.082409 -0.654109 -0.212713 16 H -0.004140 -0.017313 -0.006288 0.006465 0.038430 0.007606 17 H 0.001271 -0.004965 -0.002057 -0.006921 -0.102003 -0.058150 18 H 0.001710 -0.032622 0.003837 -0.021580 -0.172382 -0.005259 19 O 0.033043 0.126778 -0.005302 0.017120 -0.534204 -0.013277 20 O 0.006833 0.070512 0.001573 -0.010423 -0.217363 -0.017777 21 O -0.000163 0.008501 -0.000262 0.003311 -0.075365 0.035425 22 O -0.000947 0.003689 0.004243 -0.000316 0.000591 -0.035889 23 H -0.000040 -0.002235 -0.000496 -0.000090 0.000368 0.018336 7 8 9 10 11 12 1 H -0.036827 0.007516 0.003398 -0.020855 0.009305 0.002145 2 C -0.063528 0.070522 -0.022814 -0.042497 0.009385 0.001844 3 H 0.010762 0.007473 -0.002838 -0.049879 0.001589 0.000184 4 H -0.006729 0.008092 -0.002586 0.012674 -0.002454 -0.000377 5 C -0.238377 -0.150081 0.100496 0.015565 -0.012395 0.001788 6 C 0.280026 0.430341 -0.089753 -0.123831 0.085467 -0.006805 7 H 0.889468 -0.194310 -0.039002 0.023604 -0.045805 -0.011584 8 H -0.194310 0.825857 -0.035681 -0.002499 -0.037665 -0.007770 9 C -0.039002 -0.035681 5.983678 0.200902 -0.414218 -0.033765 10 H 0.023604 -0.002499 0.200902 0.886399 -0.254776 -0.011318 11 C -0.045805 -0.037665 -0.414218 -0.254776 6.636635 0.455127 12 H -0.011584 -0.007770 -0.033765 -0.011318 0.455127 0.386042 13 H -0.004859 -0.013961 -0.039691 0.007546 0.400896 0.000452 14 H 0.004798 -0.001746 -0.011702 -0.033330 0.441268 -0.001154 15 C 0.035938 -0.126609 -0.001038 0.006623 0.003266 0.001793 16 H 0.002290 0.006870 -0.017107 0.014289 -0.003021 -0.000254 17 H 0.008223 -0.049592 0.008538 -0.001257 -0.000140 -0.000038 18 H 0.002577 -0.006489 0.003498 0.000177 0.001349 0.000216 19 O 0.031547 -0.008972 -0.015457 0.006273 -0.000429 0.000328 20 O -0.004377 -0.001827 0.000558 0.000016 -0.000578 -0.000123 21 O -0.014688 0.014217 -0.271841 0.029552 0.056480 -0.000420 22 O 0.033502 -0.045443 -0.109883 0.005040 -0.023055 -0.003364 23 H -0.001736 0.003479 0.016665 0.002447 -0.010364 0.000713 13 14 15 16 17 18 1 H 0.000444 -0.000069 0.018333 -0.004140 0.001271 0.001710 2 C 0.001978 0.000718 -0.116988 -0.017313 -0.004965 -0.032622 3 H -0.000521 0.000604 -0.011779 -0.006288 -0.002057 0.003837 4 H -0.000157 -0.000021 -0.082409 0.006465 -0.006921 -0.021580 5 C -0.003680 0.002008 -0.654109 0.038430 -0.102003 -0.172382 6 C -0.036538 0.001841 -0.212713 0.007606 -0.058150 -0.005259 7 H -0.004859 0.004798 0.035938 0.002290 0.008223 0.002577 8 H -0.013961 -0.001746 -0.126609 0.006870 -0.049592 -0.006489 9 C -0.039691 -0.011702 -0.001038 -0.017107 0.008538 0.003498 10 H 0.007546 -0.033330 0.006623 0.014289 -0.001257 0.000177 11 C 0.400896 0.441268 0.003266 -0.003021 -0.000140 0.001349 12 H 0.000452 -0.001154 0.001793 -0.000254 -0.000038 0.000216 13 H 0.409582 -0.018595 0.002749 0.000361 0.000885 0.000026 14 H -0.018595 0.381385 -0.000513 -0.000198 0.000028 0.000001 15 C 0.002749 -0.000513 6.985257 0.283838 0.517932 0.546839 16 H 0.000361 -0.000198 0.283838 0.381388 -0.012597 -0.032353 17 H 0.000885 0.000028 0.517932 -0.012597 0.410109 -0.001006 18 H 0.000026 0.000001 0.546839 -0.032353 -0.001006 0.444904 19 O 0.001194 -0.000096 0.130840 0.000635 0.026571 0.017139 20 O -0.000149 0.000005 0.061337 0.000724 0.008695 0.008498 21 O 0.002242 -0.017019 0.000217 0.016090 -0.007184 -0.001618 22 O 0.020777 0.000703 0.008047 -0.010251 0.002840 0.007077 23 H 0.001268 -0.002398 0.000915 -0.002227 -0.000130 -0.000302 19 20 21 22 23 1 H 0.033043 0.006833 -0.000163 -0.000947 -0.000040 2 C 0.126778 0.070512 0.008501 0.003689 -0.002235 3 H -0.005302 0.001573 -0.000262 0.004243 -0.000496 4 H 0.017120 -0.010423 0.003311 -0.000316 -0.000090 5 C -0.534204 -0.217363 -0.075365 0.000591 0.000368 6 C -0.013277 -0.017777 0.035425 -0.035889 0.018336 7 H 0.031547 -0.004377 -0.014688 0.033502 -0.001736 8 H -0.008972 -0.001827 0.014217 -0.045443 0.003479 9 C -0.015457 0.000558 -0.271841 -0.109883 0.016665 10 H 0.006273 0.000016 0.029552 0.005040 0.002447 11 C -0.000429 -0.000578 0.056480 -0.023055 -0.010364 12 H 0.000328 -0.000123 -0.000420 -0.003364 0.000713 13 H 0.001194 -0.000149 0.002242 0.020777 0.001268 14 H -0.000096 0.000005 -0.017019 0.000703 -0.002398 15 C 0.130840 0.061337 0.000217 0.008047 0.000915 16 H 0.000635 0.000724 0.016090 -0.010251 -0.002227 17 H 0.026571 0.008695 -0.007184 0.002840 -0.000130 18 H 0.017139 0.008498 -0.001618 0.007077 -0.000302 19 O 8.752784 -0.250646 0.000122 0.001541 -0.000121 20 O -0.250646 8.773306 0.000351 -0.000232 0.000030 21 O 0.000122 0.000351 8.873735 -0.132564 0.017611 22 O 0.001541 -0.000232 -0.132564 8.472023 0.108332 23 H -0.000121 0.000030 0.017611 0.108332 0.707379 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005134 -0.011710 -0.004102 0.000531 0.002604 0.003906 2 C -0.011710 -0.070243 0.020353 -0.019138 0.064890 -0.001861 3 H -0.004102 0.020353 -0.003432 0.007051 -0.009909 0.000496 4 H 0.000531 -0.019138 0.007051 -0.013862 0.013422 -0.001911 5 C 0.002604 0.064890 -0.009909 0.013422 -0.096202 -0.040792 6 C 0.003906 -0.001861 0.000496 -0.001911 -0.040792 0.064084 7 H -0.000266 0.008880 -0.000621 0.000907 -0.003074 -0.005933 8 H -0.001886 -0.009009 0.001934 -0.000955 -0.038726 0.010467 9 C 0.000610 0.003844 0.000665 -0.000136 -0.005090 -0.010777 10 H 0.002939 0.000832 -0.002462 -0.000078 -0.007977 -0.003888 11 C 0.000078 -0.001308 -0.000453 0.000076 0.004873 0.002928 12 H 0.000201 -0.000263 -0.000292 0.000058 -0.000392 -0.003758 13 H -0.000045 -0.000244 -0.000008 0.000007 0.000414 0.000035 14 H 0.000016 0.000001 0.000011 -0.000008 0.000132 0.001006 15 C 0.002864 0.039138 -0.009088 0.011110 0.071000 -0.020533 16 H -0.000163 -0.007180 -0.000092 -0.001105 -0.005075 -0.003092 17 H 0.000038 0.004852 -0.000096 0.000656 0.003606 0.003575 18 H 0.000357 0.007143 -0.000896 0.002109 0.008770 -0.001777 19 O 0.005137 -0.030266 -0.001649 -0.004236 0.022314 0.037957 20 O -0.005237 -0.001450 0.002184 0.001791 0.007140 -0.009084 21 O -0.000424 -0.000816 0.000900 -0.000147 -0.002913 0.000975 22 O 0.000062 0.000784 -0.000049 0.000068 0.000703 0.000338 23 H -0.000002 -0.000054 -0.000020 0.000001 0.000049 -0.000086 7 8 9 10 11 12 1 H -0.000266 -0.001886 0.000610 0.002939 0.000078 0.000201 2 C 0.008880 -0.009009 0.003844 0.000832 -0.001308 -0.000263 3 H -0.000621 0.001934 0.000665 -0.002462 -0.000453 -0.000292 4 H 0.000907 -0.000955 -0.000136 -0.000078 0.000076 0.000058 5 C -0.003074 -0.038726 -0.005090 -0.007977 0.004873 -0.000392 6 C -0.005933 0.010467 -0.010777 -0.003888 0.002928 -0.003758 7 H 0.006347 -0.003993 0.001701 0.001227 -0.000847 0.001376 8 H -0.003993 0.033175 0.007863 -0.005193 -0.006800 -0.004656 9 C 0.001701 0.007863 0.004742 -0.005357 -0.001758 0.002124 10 H 0.001227 -0.005193 -0.005357 0.017126 0.001298 0.003298 11 C -0.000847 -0.006800 -0.001758 0.001298 0.002357 -0.000193 12 H 0.001376 -0.004656 0.002124 0.003298 -0.000193 0.004022 13 H -0.000425 -0.000969 -0.000637 0.000657 0.000797 0.000547 14 H -0.000246 0.000678 0.000339 -0.001325 -0.000395 -0.001378 15 C -0.005880 0.010424 -0.002704 0.000762 0.000405 -0.000034 16 H 0.000374 -0.003617 0.000340 0.000996 0.000242 0.000074 17 H -0.000280 0.003365 -0.000214 -0.000243 -0.000242 -0.000042 18 H -0.000450 0.001263 -0.000169 -0.000206 0.000035 -0.000024 19 O -0.001922 0.003397 0.002297 0.001537 -0.000092 0.000271 20 O 0.001343 0.000249 -0.000234 -0.000099 -0.000103 -0.000049 21 O -0.000418 0.003557 0.001985 -0.003662 -0.001434 -0.000980 22 O -0.000148 0.000450 -0.001427 0.000092 0.000519 0.000115 23 H 0.000018 -0.000215 0.000103 0.000138 0.000035 0.000032 13 14 15 16 17 18 1 H -0.000045 0.000016 0.002864 -0.000163 0.000038 0.000357 2 C -0.000244 0.000001 0.039138 -0.007180 0.004852 0.007143 3 H -0.000008 0.000011 -0.009088 -0.000092 -0.000096 -0.000896 4 H 0.000007 -0.000008 0.011110 -0.001105 0.000656 0.002109 5 C 0.000414 0.000132 0.071000 -0.005075 0.003606 0.008770 6 C 0.000035 0.001006 -0.020533 -0.003092 0.003575 -0.001777 7 H -0.000425 -0.000246 -0.005880 0.000374 -0.000280 -0.000450 8 H -0.000969 0.000678 0.010424 -0.003617 0.003365 0.001263 9 C -0.000637 0.000339 -0.002704 0.000340 -0.000214 -0.000169 10 H 0.000657 -0.001325 0.000762 0.000996 -0.000243 -0.000206 11 C 0.000797 -0.000395 0.000405 0.000242 -0.000242 0.000035 12 H 0.000547 -0.001378 -0.000034 0.000074 -0.000042 -0.000024 13 H 0.000796 -0.000593 -0.000093 -0.000007 0.000015 -0.000009 14 H -0.000593 0.001443 -0.000049 -0.000009 -0.000012 0.000004 15 C -0.000093 -0.000049 -0.060434 0.018049 -0.014500 -0.013327 16 H -0.000007 -0.000009 0.018049 -0.005051 0.001238 0.003882 17 H 0.000015 -0.000012 -0.014500 0.001238 0.001030 -0.001720 18 H -0.000009 0.000004 -0.013327 0.003882 -0.001720 -0.005720 19 O -0.000011 -0.000011 -0.032901 -0.000148 0.001480 -0.002549 20 O -0.000029 -0.000005 0.002965 0.001955 -0.004161 -0.000703 21 O -0.000305 0.000519 0.001238 -0.000943 0.000675 0.000149 22 O 0.000156 -0.000109 -0.001237 0.000283 -0.000294 -0.000122 23 H 0.000012 -0.000033 0.000070 0.000009 0.000012 0.000001 19 20 21 22 23 1 H 0.005137 -0.005237 -0.000424 0.000062 -0.000002 2 C -0.030266 -0.001450 -0.000816 0.000784 -0.000054 3 H -0.001649 0.002184 0.000900 -0.000049 -0.000020 4 H -0.004236 0.001791 -0.000147 0.000068 0.000001 5 C 0.022314 0.007140 -0.002913 0.000703 0.000049 6 C 0.037957 -0.009084 0.000975 0.000338 -0.000086 7 H -0.001922 0.001343 -0.000418 -0.000148 0.000018 8 H 0.003397 0.000249 0.003557 0.000450 -0.000215 9 C 0.002297 -0.000234 0.001985 -0.001427 0.000103 10 H 0.001537 -0.000099 -0.003662 0.000092 0.000138 11 C -0.000092 -0.000103 -0.001434 0.000519 0.000035 12 H 0.000271 -0.000049 -0.000980 0.000115 0.000032 13 H -0.000011 -0.000029 -0.000305 0.000156 0.000012 14 H -0.000011 -0.000005 0.000519 -0.000109 -0.000033 15 C -0.032901 0.002965 0.001238 -0.001237 0.000070 16 H -0.000148 0.001955 -0.000943 0.000283 0.000009 17 H 0.001480 -0.004161 0.000675 -0.000294 0.000012 18 H -0.002549 -0.000703 0.000149 -0.000122 0.000001 19 O 0.457847 -0.167427 0.000127 -0.000110 -0.000001 20 O -0.167427 0.883448 -0.000020 -0.000004 0.000002 21 O 0.000127 -0.000020 0.001723 0.000213 -0.000137 22 O -0.000110 -0.000004 0.000213 -0.000311 0.000059 23 H -0.000001 0.000002 -0.000137 0.000059 0.000010 Mulliken charges and spin densities: 1 2 1 H 0.278795 0.000643 2 C -1.381706 -0.002827 3 H 0.313211 0.000425 4 H 0.222856 -0.003790 5 C 1.708799 -0.010233 6 C -0.358553 0.022275 7 H 0.339086 -0.002331 8 H 0.308281 0.000803 9 C 0.789642 -0.001889 10 H 0.329132 0.000415 11 C -1.295867 0.000017 12 H 0.226338 0.000057 13 H 0.267751 0.000058 14 H 0.253482 -0.000023 15 C -1.397768 -0.002755 16 H 0.346763 0.000960 17 H 0.260949 -0.001260 18 H 0.235761 -0.003957 19 O -0.317414 0.291039 20 O -0.428946 0.712472 21 O -0.536731 -0.000137 22 O -0.306460 0.000032 23 H 0.142597 0.000004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.566844 -0.005549 5 C 1.708799 -0.010233 6 C 0.288815 0.020747 9 C 1.118774 -0.001475 11 C -0.548296 0.000110 15 C -0.554294 -0.007012 19 O -0.317414 0.291039 20 O -0.428946 0.712472 21 O -0.536731 -0.000137 22 O -0.163864 0.000036 Electronic spatial extent (au): = 1765.5002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9719 Y= -0.6826 Z= 0.9400 Tot= 4.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5274 YY= -59.4533 ZZ= -61.7432 XY= 1.0929 XZ= 4.7746 YZ= -1.6948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6194 YY= 2.4547 ZZ= 0.1648 XY= 1.0929 XZ= 4.7746 YZ= -1.6948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.5674 YYY= 3.6681 ZZZ= -3.2909 XYY= -5.1108 XXY= 17.7595 XXZ= 5.0906 XZZ= 0.4381 YZZ= 1.9049 YYZ= -1.0871 XYZ= 0.3280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1455.1524 YYYY= -439.4579 ZZZZ= -285.0569 XXXY= -67.4181 XXXZ= 35.8546 YYYX= -33.3324 YYYZ= -0.2585 ZZZX= -8.2307 ZZZY= -3.6073 XXYY= -288.6228 XXZZ= -298.8139 YYZZ= -123.3555 XXYZ= -14.2721 YYXZ= -1.0044 ZZXY= -3.8345 N-N= 5.983406308736D+02 E-N=-2.454498184932D+03 KE= 5.337100235207D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00020 -0.87373 -0.31177 -0.29144 2 C(13) 0.00248 2.78627 0.99421 0.92940 3 H(1) -0.00036 -1.59605 -0.56951 -0.53239 4 H(1) -0.00022 -0.96814 -0.34546 -0.32294 5 C(13) -0.00886 -9.95687 -3.55286 -3.32126 6 C(13) -0.00108 -1.21820 -0.43468 -0.40635 7 H(1) -0.00019 -0.82983 -0.29610 -0.27680 8 H(1) -0.00001 -0.05827 -0.02079 -0.01944 9 C(13) -0.00086 -0.96401 -0.34398 -0.32156 10 H(1) 0.00006 0.28421 0.10141 0.09480 11 C(13) -0.00008 -0.08742 -0.03119 -0.02916 12 H(1) 0.00000 0.00870 0.00310 0.00290 13 H(1) 0.00000 -0.00113 -0.00040 -0.00038 14 H(1) -0.00002 -0.07695 -0.02746 -0.02567 15 C(13) 0.00191 2.15090 0.76750 0.71746 16 H(1) -0.00044 -1.95740 -0.69845 -0.65292 17 H(1) -0.00022 -0.99080 -0.35354 -0.33049 18 H(1) -0.00012 -0.54737 -0.19532 -0.18258 19 O(17) 0.03937 -23.86798 -8.51669 -7.96150 20 O(17) 0.03892 -23.59463 -8.41915 -7.87032 21 O(17) 0.00006 -0.03754 -0.01340 -0.01252 22 O(17) 0.00000 0.00139 0.00050 0.00047 23 H(1) 0.00000 -0.00098 -0.00035 -0.00033 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001659 -0.002042 0.003700 2 Atom -0.003916 -0.014152 0.018068 3 Atom 0.000747 -0.003247 0.002500 4 Atom -0.004242 -0.008676 0.012917 5 Atom 0.007081 -0.004737 -0.002344 6 Atom 0.009198 -0.003899 -0.005299 7 Atom 0.007803 -0.002294 -0.005509 8 Atom 0.007613 -0.004172 -0.003441 9 Atom 0.002126 -0.000955 -0.001171 10 Atom 0.002121 -0.001351 -0.000770 11 Atom 0.001531 -0.000755 -0.000776 12 Atom 0.001303 -0.000484 -0.000820 13 Atom 0.001477 -0.000719 -0.000758 14 Atom 0.000979 -0.000480 -0.000499 15 Atom -0.003679 0.015358 -0.011679 16 Atom 0.001720 0.000376 -0.002096 17 Atom 0.000957 0.003869 -0.004826 18 Atom -0.002324 0.007231 -0.004907 19 Atom -0.788400 0.620252 0.168148 20 Atom -1.459770 1.162558 0.297212 21 Atom 0.001672 -0.000860 -0.000812 22 Atom 0.001613 -0.000659 -0.000954 23 Atom 0.000997 -0.000418 -0.000580 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002828 -0.005287 -0.004794 2 Atom -0.000019 0.000601 -0.000676 3 Atom -0.000980 -0.004238 0.001002 4 Atom 0.000276 -0.006806 0.001837 5 Atom -0.003599 -0.006884 0.001546 6 Atom 0.000780 -0.001563 -0.000856 7 Atom 0.006444 0.000372 -0.000139 8 Atom -0.000612 0.002981 -0.000193 9 Atom 0.000226 -0.000145 -0.000006 10 Atom 0.000598 -0.001627 -0.000239 11 Atom 0.000351 -0.000219 -0.000084 12 Atom 0.000892 -0.000058 -0.000044 13 Atom 0.000274 0.000271 0.000030 14 Atom 0.000246 -0.000201 -0.000046 15 Atom -0.003731 -0.002529 0.006743 16 Atom -0.003617 -0.002556 0.002095 17 Atom -0.007425 0.001430 -0.001799 18 Atom -0.007383 -0.003115 0.007384 19 Atom -0.261944 0.146548 -1.177524 20 Atom -0.430062 0.334367 -2.181654 21 Atom -0.000755 -0.001042 0.000291 22 Atom -0.000915 -0.000074 0.000042 23 Atom -0.000513 -0.000075 0.000025 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0049 -2.636 -0.941 -0.879 0.7192 0.3191 0.6171 1 H(1) Bbb -0.0047 -2.490 -0.888 -0.831 -0.5119 0.8440 0.1602 Bcc 0.0096 5.126 1.829 1.710 -0.4697 -0.4311 0.7704 Baa -0.0142 -1.901 -0.678 -0.634 0.0007 0.9998 0.0209 2 C(13) Bbb -0.0039 -0.528 -0.188 -0.176 0.9996 -0.0001 -0.0273 Bcc 0.0181 2.429 0.867 0.810 0.0273 -0.0210 0.9994 Baa -0.0035 -1.854 -0.662 -0.618 0.2164 0.9763 -0.0102 3 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 0.7490 -0.1593 0.6431 Bcc 0.0062 3.286 1.172 1.096 -0.6262 0.1468 0.7657 Baa -0.0091 -4.849 -1.730 -1.618 -0.2900 0.9421 -0.1683 4 H(1) Bbb -0.0063 -3.368 -1.202 -1.123 0.8999 0.3283 0.2871 Bcc 0.0154 8.217 2.932 2.741 -0.3258 0.0682 0.9430 Baa -0.0062 -0.827 -0.295 -0.276 0.5018 0.5101 0.6985 5 C(13) Bbb -0.0055 -0.736 -0.262 -0.245 -0.0676 0.8282 -0.5563 Bcc 0.0116 1.562 0.557 0.521 0.8623 -0.2319 -0.4501 Baa -0.0058 -0.776 -0.277 -0.259 0.0758 0.3854 0.9196 6 C(13) Bbb -0.0036 -0.488 -0.174 -0.163 -0.1019 0.9204 -0.3774 Bcc 0.0094 1.264 0.451 0.422 0.9919 0.0651 -0.1091 Baa -0.0058 -3.075 -1.097 -1.026 -0.2979 0.5837 0.7553 7 H(1) Bbb -0.0052 -2.765 -0.987 -0.922 -0.3207 0.6841 -0.6551 Bcc 0.0109 5.840 2.084 1.948 0.8991 0.4374 0.0166 Baa -0.0042 -2.261 -0.807 -0.754 -0.1224 0.7569 0.6420 8 H(1) Bbb -0.0042 -2.220 -0.792 -0.741 -0.2178 -0.6516 0.7266 Bcc 0.0084 4.481 1.599 1.495 0.9683 -0.0509 0.2446 Baa -0.0012 -0.158 -0.056 -0.053 0.0450 -0.0183 0.9988 9 C(13) Bbb -0.0010 -0.130 -0.047 -0.044 -0.0716 0.9972 0.0215 Bcc 0.0021 0.288 0.103 0.096 0.9964 0.0725 -0.0436 Baa -0.0015 -0.807 -0.288 -0.269 0.4295 -0.3779 0.8202 10 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 0.0313 0.9139 0.4047 Bcc 0.0029 1.573 0.561 0.525 0.9025 0.1481 -0.4043 Baa -0.0009 -0.114 -0.041 -0.038 -0.0479 0.7425 0.6681 11 C(13) Bbb -0.0008 -0.101 -0.036 -0.034 0.1711 -0.6529 0.7379 Bcc 0.0016 0.215 0.077 0.072 0.9841 0.1496 -0.0957 Baa -0.0009 -0.460 -0.164 -0.153 -0.3351 0.8408 0.4251 12 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.1864 -0.3831 0.9047 Bcc 0.0017 0.894 0.319 0.298 0.9236 0.3824 -0.0283 Baa -0.0008 -0.422 -0.150 -0.141 -0.1279 0.0818 0.9884 13 H(1) Bbb -0.0008 -0.402 -0.143 -0.134 -0.1100 0.9893 -0.0961 Bcc 0.0015 0.823 0.294 0.275 0.9857 0.1210 0.1175 Baa -0.0005 -0.286 -0.102 -0.096 -0.0023 0.6409 0.7676 14 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 -0.2085 0.7504 -0.6272 Bcc 0.0010 0.559 0.199 0.186 0.9780 0.1615 -0.1319 Baa -0.0135 -1.818 -0.649 -0.606 0.1704 -0.2030 0.9642 15 C(13) Bbb -0.0042 -0.568 -0.203 -0.189 0.9662 0.2264 -0.1231 Bcc 0.0178 2.385 0.851 0.796 -0.1933 0.9527 0.2347 Baa -0.0034 -1.833 -0.654 -0.611 0.3055 -0.2194 0.9266 16 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 0.6307 0.7757 -0.0243 Bcc 0.0061 3.236 1.155 1.079 0.7134 -0.5918 -0.3754 Baa -0.0052 -2.777 -0.991 -0.926 0.3967 0.4798 0.7826 17 H(1) Bbb -0.0051 -2.734 -0.975 -0.912 0.6696 0.4320 -0.6042 Bcc 0.0103 5.510 1.966 1.838 -0.6280 0.7637 -0.1499 Baa -0.0084 -4.502 -1.606 -1.502 -0.1210 -0.4693 0.8747 18 H(1) Bbb -0.0061 -3.248 -1.159 -1.083 0.8950 0.3295 0.3006 Bcc 0.0145 7.750 2.765 2.585 -0.4293 0.8193 0.3801 Baa -0.8690 62.882 22.438 20.975 0.7628 0.4783 0.4352 19 O(17) Bbb -0.7603 55.013 19.630 18.350 -0.6352 0.4279 0.6430 Bcc 1.6293 -117.895 -42.068 -39.326 -0.1213 0.7669 -0.6302 Baa -1.5315 110.821 39.544 36.966 0.9259 0.3157 0.2073 20 O(17) Bbb -1.4887 107.721 38.437 35.932 -0.3579 0.5580 0.7487 Bcc 3.0202 -218.541 -77.981 -72.898 -0.1207 0.7674 -0.6297 Baa -0.0012 0.086 0.031 0.029 0.3118 -0.1178 0.9428 21 O(17) Bbb -0.0011 0.077 0.028 0.026 0.2756 0.9608 0.0289 Bcc 0.0023 -0.164 -0.058 -0.055 0.9093 -0.2508 -0.3321 Baa -0.0010 0.072 0.026 0.024 0.2906 0.8598 -0.4199 22 O(17) Bbb -0.0009 0.069 0.025 0.023 0.1645 0.3874 0.9071 Bcc 0.0019 -0.140 -0.050 -0.047 0.9426 -0.3327 -0.0289 Baa -0.0006 -0.312 -0.111 -0.104 0.2170 0.7597 -0.6129 23 H(1) Bbb -0.0006 -0.311 -0.111 -0.104 0.2233 0.5726 0.7888 Bcc 0.0012 0.623 0.222 0.208 0.9503 -0.3080 -0.0454 --------------------------------------------------------------------------------- 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 -0.000224415 0.003831906 -0.001010036 2 6 -0.000618052 0.000209710 -0.000977703 3 1 0.001879286 -0.001077523 -0.002893246 4 1 -0.003336220 -0.000634933 -0.001551054 5 6 0.004669807 -0.001953231 -0.002716117 6 6 -0.000525840 0.000145267 0.001035494 7 1 -0.000799438 0.003464234 0.001020872 8 1 0.000515847 -0.000948820 0.003113924 9 6 -0.001074593 0.005091764 0.001025922 10 1 -0.000059975 0.000834942 -0.003238297 11 6 0.000779089 0.000386390 0.000442134 12 1 -0.000446143 0.004032800 0.000587891 13 1 0.001251779 -0.000866696 0.003409805 14 1 0.003617489 0.000163537 -0.002050006 15 6 -0.000282265 -0.001288114 -0.000214436 16 1 0.002305782 -0.001952833 -0.001537306 17 1 0.000286743 -0.001706216 0.003436765 18 1 -0.003109920 -0.001888455 -0.000868084 19 8 0.011885546 0.009411961 0.009002855 20 8 -0.020211625 -0.006175274 -0.003570427 21 8 -0.000680993 0.000917351 -0.016087600 22 8 -0.007055024 -0.006977232 0.015320559 23 1 0.011233138 -0.003020538 -0.001681910 ------------------------------------------------------------------- Cartesian Forces: Max 0.020211625 RMS 0.005014746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021369027 RMS 0.003752970 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00239 0.00305 0.00385 0.00407 Eigenvalues --- 0.00433 0.00474 0.01151 0.03074 0.03440 Eigenvalues --- 0.03720 0.04599 0.04708 0.05550 0.05553 Eigenvalues --- 0.05671 0.05676 0.05749 0.05757 0.06338 Eigenvalues --- 0.07118 0.07626 0.08994 0.12690 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16291 Eigenvalues --- 0.17209 0.17513 0.20531 0.22014 0.25000 Eigenvalues --- 0.25000 0.28535 0.28984 0.29532 0.29691 Eigenvalues --- 0.29876 0.31000 0.33900 0.33937 0.34081 Eigenvalues --- 0.34137 0.34156 0.34165 0.34243 0.34266 Eigenvalues --- 0.34279 0.34368 0.34382 0.34510 0.36712 Eigenvalues --- 0.39465 0.52618 0.62439 RFO step: Lambda=-4.24094326D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04063271 RMS(Int)= 0.00081616 Iteration 2 RMS(Cart)= 0.00076051 RMS(Int)= 0.00001683 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07194 -0.00388 0.00000 -0.01125 -0.01125 2.06069 R2 2.06883 -0.00352 0.00000 -0.01014 -0.01014 2.05869 R3 2.06691 -0.00366 0.00000 -0.01052 -0.01052 2.05639 R4 2.88583 -0.00716 0.00000 -0.02377 -0.02377 2.86206 R5 2.90984 -0.00801 0.00000 -0.02766 -0.02766 2.88218 R6 2.88211 -0.00689 0.00000 -0.02275 -0.02275 2.85935 R7 2.86012 -0.01038 0.00000 -0.03302 -0.03302 2.82710 R8 2.07499 -0.00368 0.00000 -0.01071 -0.01071 2.06428 R9 2.07053 -0.00326 0.00000 -0.00944 -0.00944 2.06109 R10 2.90037 -0.00758 0.00000 -0.02579 -0.02579 2.87458 R11 2.07436 -0.00326 0.00000 -0.00949 -0.00949 2.06486 R12 2.88907 -0.00679 0.00000 -0.02267 -0.02267 2.86641 R13 2.72287 -0.01001 0.00000 -0.02510 -0.02510 2.69777 R14 2.07100 -0.00405 0.00000 -0.01172 -0.01172 2.05927 R15 2.06862 -0.00366 0.00000 -0.01056 -0.01056 2.05806 R16 2.07068 -0.00414 0.00000 -0.01196 -0.01196 2.05872 R17 2.06478 -0.00332 0.00000 -0.00950 -0.00950 2.05528 R18 2.06921 -0.00378 0.00000 -0.01090 -0.01090 2.05831 R19 2.06714 -0.00368 0.00000 -0.01058 -0.01058 2.05656 R20 2.49061 -0.02137 0.00000 -0.03399 -0.03399 2.45661 R21 2.76283 -0.01737 0.00000 -0.04677 -0.04677 2.71606 R22 1.84013 -0.01173 0.00000 -0.02212 -0.02212 1.81800 A1 1.89875 0.00078 0.00000 0.00365 0.00363 1.90237 A2 1.89361 0.00089 0.00000 0.00665 0.00665 1.90026 A3 1.94490 -0.00079 0.00000 -0.00476 -0.00477 1.94013 A4 1.88708 0.00075 0.00000 0.00445 0.00444 1.89152 A5 1.92314 -0.00092 0.00000 -0.00627 -0.00629 1.91685 A6 1.91517 -0.00062 0.00000 -0.00320 -0.00320 1.91197 A7 1.98790 -0.00053 0.00000 -0.00665 -0.00669 1.98121 A8 1.96489 0.00023 0.00000 -0.00195 -0.00202 1.96287 A9 1.87016 0.00020 0.00000 0.00568 0.00570 1.87586 A10 1.99252 -0.00022 0.00000 -0.00494 -0.00499 1.98753 A11 1.74923 0.00044 0.00000 0.00654 0.00657 1.75580 A12 1.87831 -0.00002 0.00000 0.00413 0.00414 1.88245 A13 1.87540 0.00100 0.00000 0.00491 0.00491 1.88031 A14 1.90666 0.00084 0.00000 0.00120 0.00116 1.90782 A15 2.04201 -0.00326 0.00000 -0.01666 -0.01668 2.02533 A16 1.86239 -0.00023 0.00000 0.00679 0.00676 1.86915 A17 1.86461 0.00083 0.00000 0.00345 0.00346 1.86807 A18 1.90430 0.00103 0.00000 0.00243 0.00238 1.90668 A19 1.91793 0.00013 0.00000 0.00184 0.00187 1.91980 A20 1.95884 -0.00070 0.00000 -0.00712 -0.00716 1.95168 A21 1.97602 -0.00027 0.00000 -0.00549 -0.00553 1.97049 A22 1.90404 0.00037 0.00000 0.00574 0.00574 1.90978 A23 1.74147 0.00033 0.00000 0.00937 0.00937 1.75085 A24 1.95254 0.00030 0.00000 -0.00181 -0.00188 1.95066 A25 1.92457 -0.00061 0.00000 -0.00359 -0.00360 1.92097 A26 1.94021 -0.00084 0.00000 -0.00567 -0.00568 1.93453 A27 1.92452 -0.00031 0.00000 -0.00150 -0.00150 1.92301 A28 1.88623 0.00066 0.00000 0.00325 0.00323 1.88946 A29 1.88713 0.00060 0.00000 0.00466 0.00466 1.89180 A30 1.89989 0.00058 0.00000 0.00330 0.00330 1.90319 A31 1.91491 -0.00074 0.00000 -0.00504 -0.00505 1.90985 A32 1.93267 -0.00069 0.00000 -0.00387 -0.00387 1.92880 A33 1.92243 -0.00060 0.00000 -0.00350 -0.00350 1.91892 A34 1.88683 0.00069 0.00000 0.00391 0.00390 1.89073 A35 1.90760 0.00060 0.00000 0.00298 0.00297 1.91056 A36 1.89886 0.00079 0.00000 0.00581 0.00581 1.90467 A37 1.98298 -0.00413 0.00000 -0.01625 -0.01625 1.96673 A38 1.89439 -0.00332 0.00000 -0.01307 -0.01307 1.88131 A39 1.74603 -0.00074 0.00000 -0.00452 -0.00452 1.74151 D1 0.81648 0.00022 0.00000 0.00677 0.00676 0.82324 D2 3.12033 -0.00039 0.00000 -0.00869 -0.00868 3.11165 D3 -1.10116 -0.00016 0.00000 -0.00113 -0.00112 -1.10228 D4 -1.29304 0.00039 0.00000 0.00956 0.00955 -1.28349 D5 1.01081 -0.00022 0.00000 -0.00589 -0.00589 1.00492 D6 3.07251 0.00000 0.00000 0.00166 0.00166 3.07418 D7 2.91420 0.00041 0.00000 0.00991 0.00990 2.92410 D8 -1.06514 -0.00020 0.00000 -0.00554 -0.00554 -1.07068 D9 0.99656 0.00003 0.00000 0.00201 0.00202 0.99858 D10 -1.21613 0.00007 0.00000 -0.00741 -0.00739 -1.22352 D11 3.05295 -0.00062 0.00000 -0.01866 -0.01863 3.03432 D12 0.87931 -0.00022 0.00000 -0.01010 -0.01010 0.86921 D13 2.77665 0.00048 0.00000 0.00686 0.00685 2.78350 D14 0.76254 -0.00022 0.00000 -0.00438 -0.00439 0.75815 D15 -1.41111 0.00018 0.00000 0.00417 0.00414 -1.40697 D16 0.77459 0.00034 0.00000 0.00026 0.00027 0.77486 D17 -1.23952 -0.00035 0.00000 -0.01098 -0.01097 -1.25049 D18 2.87002 0.00005 0.00000 -0.00243 -0.00244 2.86758 D19 -1.13504 0.00041 0.00000 0.01020 0.01020 -1.12484 D20 3.06678 0.00045 0.00000 0.01096 0.01096 3.07773 D21 0.96561 0.00030 0.00000 0.00848 0.00849 0.97409 D22 1.16652 -0.00035 0.00000 -0.00614 -0.00614 1.16038 D23 -0.91485 -0.00031 0.00000 -0.00538 -0.00538 -0.92023 D24 -3.01602 -0.00046 0.00000 -0.00786 -0.00785 -3.02387 D25 3.09125 0.00005 0.00000 0.00172 0.00171 3.09296 D26 1.00988 0.00009 0.00000 0.00248 0.00247 1.01235 D27 -1.09129 -0.00006 0.00000 0.00000 0.00000 -1.09129 D28 -1.08822 -0.00022 0.00000 -0.00028 -0.00027 -1.08849 D29 3.11612 0.00010 0.00000 0.00200 0.00199 3.11812 D30 1.02901 0.00015 0.00000 0.00287 0.00286 1.03187 D31 -0.94466 -0.00028 0.00000 -0.01684 -0.01684 -0.96150 D32 -3.06663 -0.00036 0.00000 -0.02063 -0.02061 -3.08724 D33 0.98556 0.00006 0.00000 -0.00734 -0.00736 0.97820 D34 1.15649 -0.00046 0.00000 -0.01864 -0.01865 1.13784 D35 -0.96548 -0.00055 0.00000 -0.02243 -0.02242 -0.98790 D36 3.08670 -0.00012 0.00000 -0.00914 -0.00916 3.07754 D37 -3.11950 0.00021 0.00000 -0.00770 -0.00770 -3.12720 D38 1.04172 0.00013 0.00000 -0.01149 -0.01148 1.03024 D39 -1.18928 0.00055 0.00000 0.00180 0.00178 -1.18750 D40 1.07915 0.00013 0.00000 0.00416 0.00415 1.08330 D41 -1.01250 0.00025 0.00000 0.00613 0.00612 -1.00639 D42 -3.12129 0.00029 0.00000 0.00672 0.00671 -3.11458 D43 -1.05075 0.00017 0.00000 0.00255 0.00256 -1.04819 D44 3.14078 0.00029 0.00000 0.00452 0.00452 -3.13788 D45 1.03200 0.00033 0.00000 0.00511 0.00512 1.03711 D46 -2.96064 -0.00058 0.00000 -0.01084 -0.01084 -2.97147 D47 1.23089 -0.00046 0.00000 -0.00887 -0.00887 1.22202 D48 -0.87790 -0.00042 0.00000 -0.00828 -0.00828 -0.88617 D49 1.09348 -0.00063 0.00000 -0.02210 -0.02210 1.07138 D50 3.13057 -0.00040 0.00000 -0.01690 -0.01691 3.11366 D51 -1.14080 0.00031 0.00000 -0.00611 -0.00610 -1.14690 D52 2.07251 -0.00096 0.00000 -0.10675 -0.10675 1.96577 Item Value Threshold Converged? Maximum Force 0.021369 0.000450 NO RMS Force 0.003753 0.000300 NO Maximum Displacement 0.176223 0.001800 NO RMS Displacement 0.040856 0.001200 NO Predicted change in Energy=-2.178369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.271361 -1.542872 1.585224 2 6 0 1.317694 -0.455987 1.509989 3 1 0 0.590490 -0.021751 2.195138 4 1 0 2.310381 -0.124444 1.808012 5 6 0 1.031949 0.006891 0.096511 6 6 0 -0.195443 -0.652906 -0.523464 7 1 0 0.048967 -1.701035 -0.710435 8 1 0 -0.401359 -0.194138 -1.491305 9 6 0 -1.461351 -0.634149 0.319777 10 1 0 -1.264884 -1.078179 1.298647 11 6 0 -2.598222 -1.379451 -0.353161 12 1 0 -2.332497 -2.428253 -0.483151 13 1 0 -2.811209 -0.957298 -1.334239 14 1 0 -3.497383 -1.326071 0.259632 15 6 0 1.047813 1.514400 -0.032530 16 1 0 0.238858 1.936646 0.559235 17 1 0 0.903219 1.810130 -1.070807 18 1 0 1.999131 1.907285 0.321018 19 8 0 2.111934 -0.540140 -0.782419 20 8 0 3.290568 -0.091739 -0.466638 21 8 0 -1.849544 0.683116 0.709846 22 8 0 -2.114843 1.434996 -0.486005 23 1 0 -3.064494 1.558492 -0.394117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090470 0.000000 3 H 1.774652 1.089411 0.000000 4 H 1.772324 1.088194 1.765910 0.000000 5 C 2.162256 1.514539 2.144748 2.140298 0.000000 6 C 2.718477 2.542300 2.899455 3.463265 1.525186 7 H 2.605631 2.844309 3.399352 3.733926 2.129420 8 H 3.752614 3.468642 3.821432 4.271286 2.148475 9 C 3.145608 3.028438 2.846412 4.086637 2.584052 10 H 2.594342 2.664864 2.315632 3.735182 2.810330 11 C 4.331018 4.433792 4.301750 5.508184 3.911814 12 H 4.248513 4.602861 4.637707 5.666858 4.193499 13 H 5.053072 5.038729 4.990321 6.066141 4.212668 14 H 4.954303 5.050288 4.707243 6.129560 4.724219 15 C 3.466124 2.516869 2.744341 2.769022 1.513105 16 H 3.771705 2.791508 2.575877 3.177852 2.137068 17 H 4.293326 3.459420 3.757657 3.743031 2.151946 18 H 3.745858 2.731861 3.036079 2.536918 2.144141 19 O 2.705137 2.427557 3.383691 2.631068 1.496037 20 O 3.223837 2.816374 3.792146 2.477069 2.329855 21 O 3.932093 3.459651 2.942226 4.377568 3.022658 22 O 4.962264 4.397968 4.077924 5.222736 3.504441 23 H 5.686465 5.185298 4.749770 6.047390 4.407837 6 7 8 9 10 6 C 0.000000 7 H 1.092368 0.000000 8 H 1.090682 1.755930 0.000000 9 C 1.521161 2.116753 2.144111 0.000000 10 H 2.155144 2.480033 3.051399 1.092679 0.000000 11 C 2.515992 2.690477 2.743455 1.516838 2.144066 12 H 2.778575 2.500375 3.120406 2.149976 2.477357 13 H 2.755403 3.020411 2.532678 2.159238 3.055784 14 H 3.459653 3.695704 3.732615 2.151232 2.474884 15 C 2.546354 3.434570 2.673431 3.322091 3.720493 16 H 2.840182 3.857570 3.025696 3.091446 3.449223 17 H 2.751943 3.631514 2.428134 3.674155 4.319411 18 H 3.476188 4.229303 3.669175 4.293462 4.530182 19 O 2.324599 2.368268 2.634175 3.740593 4.002902 20 O 3.531347 3.627292 3.832852 4.846998 4.984119 21 O 2.458060 3.362397 2.777027 1.427597 1.946965 22 O 2.836342 3.816691 2.569189 2.314670 3.197414 23 H 3.624702 4.518651 3.371620 2.808448 3.613319 11 12 13 14 15 11 C 0.000000 12 H 1.089721 0.000000 13 H 1.089078 1.765567 0.000000 14 H 1.089429 1.767340 1.774050 0.000000 15 C 4.665914 5.212875 4.764010 5.367723 0.000000 16 H 4.458474 5.172115 4.611189 4.969365 1.087606 17 H 4.790463 5.364615 4.639508 5.565171 1.089212 18 H 5.691467 6.181147 5.838243 6.377305 1.088283 19 O 4.803569 4.838130 4.971505 5.759166 2.432246 20 O 6.029007 6.089206 6.223633 6.937386 2.792505 21 O 2.438172 3.367061 2.791781 2.637214 3.104325 22 O 2.858744 3.869376 2.632014 3.176615 3.195988 23 H 2.974995 4.054365 2.697625 2.989228 4.128409 16 17 18 19 20 16 H 0.000000 17 H 1.764772 0.000000 18 H 1.776561 1.774158 0.000000 19 O 3.382738 2.658557 2.687040 0.000000 20 O 3.805219 3.111520 2.506852 1.299985 0.000000 21 O 2.440378 3.466784 4.057348 4.406417 5.329659 22 O 2.623754 3.097001 4.218900 4.674897 5.616917 23 H 3.458904 4.032862 5.125755 5.599146 6.566227 21 22 23 21 O 0.000000 22 O 1.437277 0.000000 23 H 1.860408 0.962046 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.255240 -1.550885 1.582776 2 6 0 1.306934 -0.464207 1.508051 3 1 0 0.579862 -0.026760 2.191296 4 1 0 2.300334 -0.137471 1.808992 5 6 0 1.027379 0.000496 0.093934 6 6 0 -0.201369 -0.653271 -0.529734 7 1 0 0.038601 -1.702482 -0.716381 8 1 0 -0.402375 -0.193207 -1.497993 9 6 0 -1.469551 -0.628798 0.309936 10 1 0 -1.277956 -1.074084 1.289201 11 6 0 -2.608034 -1.368480 -0.366470 12 1 0 -2.346914 -2.418485 -0.496075 13 1 0 -2.816246 -0.944992 -1.347997 14 1 0 -3.508659 -1.311046 0.243801 15 6 0 1.050749 1.507956 -0.034535 16 1 0 0.242135 1.933831 0.555092 17 1 0 0.910491 1.804716 -1.073112 18 1 0 2.002914 1.896210 0.321835 19 8 0 2.107239 -0.551351 -0.782134 20 8 0 3.287087 -0.108646 -0.462870 21 8 0 -1.852599 0.690159 0.699367 22 8 0 -2.110954 1.443690 -0.496965 23 1 0 -3.060265 1.571653 -0.407715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3695427 0.7757520 0.7114673 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 606.3453304507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 606.3289510097 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001290 0.000900 0.002760 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185276685 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031816 -0.000045290 0.000204055 2 6 0.000174730 -0.000085267 0.001177632 3 1 0.000368607 -0.000058077 0.000014894 4 1 -0.000184172 -0.000073682 0.000248174 5 6 0.002110326 -0.002508238 -0.003313622 6 6 -0.000411726 -0.000475701 0.000192158 7 1 0.000038479 0.000099432 -0.000031883 8 1 -0.000078136 -0.000407439 0.000035517 9 6 -0.000523274 0.000945449 0.002022472 10 1 0.000085593 -0.000926029 -0.000646641 11 6 -0.000636017 -0.000728298 0.000482349 12 1 -0.000279108 0.000110763 -0.000177590 13 1 0.000027265 -0.000287034 -0.000169342 14 1 -0.000309765 -0.000285242 -0.000109447 15 6 0.000031264 0.001261145 0.000124859 16 1 0.000718452 0.000176507 -0.000210554 17 1 -0.000012774 0.000230147 0.000070332 18 1 -0.000135065 0.000160454 -0.000041937 19 8 0.003059508 0.003909540 0.004087725 20 8 -0.002325754 -0.002303738 -0.002323293 21 8 0.000234942 0.000931733 -0.005948861 22 8 -0.002290897 -0.000901402 0.006421569 23 1 0.000305709 0.001260268 -0.002108566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421569 RMS 0.001622724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006796943 RMS 0.001249858 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.98D-03 DEPred=-2.18D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9779D-01 Trust test= 9.08D-01 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00239 0.00307 0.00385 0.00407 Eigenvalues --- 0.00433 0.00486 0.01160 0.03178 0.03531 Eigenvalues --- 0.03880 0.04572 0.04769 0.05599 0.05603 Eigenvalues --- 0.05703 0.05707 0.05796 0.05808 0.06270 Eigenvalues --- 0.07074 0.07580 0.08822 0.12572 0.15668 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16226 0.16245 Eigenvalues --- 0.17139 0.17312 0.20435 0.22133 0.23968 Eigenvalues --- 0.25041 0.28619 0.29077 0.29596 0.29796 Eigenvalues --- 0.30073 0.32496 0.33914 0.33962 0.34093 Eigenvalues --- 0.34139 0.34155 0.34207 0.34251 0.34270 Eigenvalues --- 0.34338 0.34375 0.34462 0.35275 0.36798 Eigenvalues --- 0.41632 0.52451 0.59521 RFO step: Lambda=-7.51213092D-04 EMin= 2.29995379D-03 Quartic linear search produced a step of -0.07817. Iteration 1 RMS(Cart)= 0.04503525 RMS(Int)= 0.00048415 Iteration 2 RMS(Cart)= 0.00086378 RMS(Int)= 0.00002045 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06069 0.00006 0.00088 -0.00277 -0.00189 2.05880 R2 2.05869 -0.00026 0.00079 -0.00334 -0.00254 2.05615 R3 2.05639 -0.00012 0.00082 -0.00306 -0.00224 2.05415 R4 2.86206 0.00169 0.00186 -0.00097 0.00089 2.86296 R5 2.88218 0.00339 0.00216 0.00370 0.00586 2.88805 R6 2.85935 0.00183 0.00178 -0.00030 0.00148 2.86084 R7 2.82710 -0.00109 0.00258 -0.01184 -0.00926 2.81784 R8 2.06428 -0.00008 0.00084 -0.00301 -0.00217 2.06211 R9 2.06109 -0.00019 0.00074 -0.00296 -0.00222 2.05887 R10 2.87458 0.00269 0.00202 0.00182 0.00384 2.87841 R11 2.06486 -0.00019 0.00074 -0.00298 -0.00224 2.06263 R12 2.86641 0.00147 0.00177 -0.00133 0.00044 2.86685 R13 2.69777 0.00122 0.00196 -0.00367 -0.00171 2.69605 R14 2.05927 -0.00015 0.00092 -0.00347 -0.00255 2.05672 R15 2.05806 0.00004 0.00083 -0.00265 -0.00183 2.05623 R16 2.05872 0.00018 0.00093 -0.00262 -0.00169 2.05703 R17 2.05528 -0.00058 0.00074 -0.00402 -0.00328 2.05200 R18 2.05831 0.00000 0.00085 -0.00284 -0.00199 2.05632 R19 2.05656 -0.00007 0.00083 -0.00295 -0.00212 2.05443 R20 2.45661 -0.00347 0.00266 -0.01392 -0.01126 2.44535 R21 2.71606 -0.00303 0.00366 -0.01976 -0.01610 2.69996 R22 1.81800 -0.00034 0.00173 -0.00633 -0.00460 1.81340 A1 1.90237 -0.00016 -0.00028 0.00031 0.00002 1.90240 A2 1.90026 -0.00022 -0.00052 0.00086 0.00034 1.90060 A3 1.94013 0.00022 0.00037 0.00036 0.00073 1.94086 A4 1.89152 -0.00032 -0.00035 -0.00136 -0.00171 1.88981 A5 1.91685 0.00017 0.00049 -0.00088 -0.00038 1.91647 A6 1.91197 0.00029 0.00025 0.00068 0.00093 1.91290 A7 1.98121 -0.00015 0.00052 -0.00137 -0.00084 1.98036 A8 1.96287 -0.00030 0.00016 -0.00289 -0.00273 1.96014 A9 1.87586 0.00012 -0.00045 0.00038 -0.00007 1.87579 A10 1.98753 0.00056 0.00039 0.00315 0.00355 1.99108 A11 1.75580 0.00007 -0.00051 0.00343 0.00292 1.75872 A12 1.88245 -0.00029 -0.00032 -0.00223 -0.00257 1.87988 A13 1.88031 -0.00131 -0.00038 -0.00795 -0.00828 1.87203 A14 1.90782 -0.00087 -0.00009 0.00258 0.00240 1.91022 A15 2.02533 0.00387 0.00130 0.01377 0.01504 2.04037 A16 1.86915 0.00046 -0.00053 -0.00318 -0.00371 1.86544 A17 1.86807 -0.00121 -0.00027 -0.00769 -0.00792 1.86015 A18 1.90668 -0.00115 -0.00019 0.00086 0.00057 1.90725 A19 1.91980 -0.00067 -0.00015 -0.00912 -0.00933 1.91047 A20 1.95168 -0.00005 0.00056 -0.00124 -0.00074 1.95094 A21 1.97049 0.00161 0.00043 0.01273 0.01317 1.98366 A22 1.90978 -0.00016 -0.00045 -0.00855 -0.00905 1.90073 A23 1.75085 0.00018 -0.00073 0.00643 0.00573 1.75658 A24 1.95066 -0.00095 0.00015 -0.00060 -0.00048 1.95018 A25 1.92097 0.00026 0.00028 0.00003 0.00031 1.92128 A26 1.93453 0.00012 0.00044 -0.00090 -0.00046 1.93407 A27 1.92301 0.00049 0.00012 0.00307 0.00318 1.92620 A28 1.88946 -0.00035 -0.00025 -0.00236 -0.00261 1.88685 A29 1.89180 -0.00036 -0.00036 -0.00065 -0.00102 1.89078 A30 1.90319 -0.00020 -0.00026 0.00072 0.00046 1.90365 A31 1.90985 0.00052 0.00039 0.00177 0.00216 1.91202 A32 1.92880 0.00025 0.00030 0.00076 0.00106 1.92986 A33 1.91892 0.00010 0.00027 -0.00084 -0.00057 1.91836 A34 1.89073 -0.00027 -0.00031 0.00042 0.00012 1.89085 A35 1.91056 -0.00040 -0.00023 -0.00223 -0.00246 1.90810 A36 1.90467 -0.00021 -0.00045 0.00011 -0.00035 1.90432 A37 1.96673 0.00497 0.00127 0.01403 0.01530 1.98203 A38 1.88131 0.00680 0.00102 0.02157 0.02259 1.90390 A39 1.74151 0.00446 0.00035 0.02436 0.02472 1.76623 D1 0.82324 -0.00012 -0.00053 -0.00286 -0.00339 0.81985 D2 3.11165 0.00025 0.00068 -0.00233 -0.00165 3.11000 D3 -1.10228 -0.00020 0.00009 -0.00652 -0.00643 -1.10872 D4 -1.28349 -0.00017 -0.00075 -0.00290 -0.00364 -1.28713 D5 1.00492 0.00020 0.00046 -0.00237 -0.00190 1.00302 D6 3.07418 -0.00025 -0.00013 -0.00655 -0.00668 3.06749 D7 2.92410 -0.00007 -0.00077 -0.00111 -0.00189 2.92221 D8 -1.07068 0.00031 0.00043 -0.00058 -0.00015 -1.07082 D9 0.99858 -0.00014 -0.00016 -0.00477 -0.00493 0.99365 D10 -1.22352 -0.00037 0.00058 -0.03866 -0.03807 -1.26159 D11 3.03432 0.00025 0.00146 -0.03191 -0.03044 3.00388 D12 0.86921 -0.00040 0.00079 -0.04556 -0.04480 0.82441 D13 2.78350 -0.00032 -0.00054 -0.03616 -0.03668 2.74682 D14 0.75815 0.00030 0.00034 -0.02941 -0.02905 0.72910 D15 -1.40697 -0.00035 -0.00032 -0.04306 -0.04341 -1.45037 D16 0.77486 -0.00026 -0.00002 -0.03683 -0.03685 0.73801 D17 -1.25049 0.00037 0.00086 -0.03009 -0.02921 -1.27971 D18 2.86758 -0.00028 0.00019 -0.04374 -0.04358 2.82400 D19 -1.12484 0.00007 -0.00080 0.01297 0.01217 -1.11267 D20 3.07773 -0.00008 -0.00086 0.01088 0.01002 3.08775 D21 0.97409 -0.00004 -0.00066 0.01080 0.01014 0.98423 D22 1.16038 0.00009 0.00048 0.01120 0.01168 1.17206 D23 -0.92023 -0.00006 0.00042 0.00911 0.00953 -0.91070 D24 -3.02387 -0.00002 0.00061 0.00904 0.00965 -3.01422 D25 3.09296 0.00028 -0.00013 0.01563 0.01550 3.10846 D26 1.01235 0.00014 -0.00019 0.01354 0.01335 1.02570 D27 -1.09129 0.00017 0.00000 0.01347 0.01346 -1.07782 D28 -1.08849 0.00014 0.00002 0.00700 0.00702 -1.08148 D29 3.11812 0.00023 -0.00016 0.00679 0.00663 3.12475 D30 1.03187 -0.00032 -0.00022 0.00250 0.00228 1.03415 D31 -0.96150 -0.00008 0.00132 0.01487 0.01623 -0.94527 D32 -3.08724 0.00062 0.00161 0.03294 0.03456 -3.05268 D33 0.97820 0.00064 0.00057 0.02433 0.02490 1.00311 D34 1.13784 -0.00018 0.00146 0.00775 0.00922 1.14706 D35 -0.98790 0.00052 0.00175 0.02582 0.02756 -0.96035 D36 3.07754 0.00053 0.00072 0.01722 0.01790 3.09544 D37 -3.12720 -0.00087 0.00060 0.00034 0.00096 -3.12624 D38 1.03024 -0.00017 0.00090 0.01841 0.01930 1.04954 D39 -1.18750 -0.00016 -0.00014 0.00981 0.00964 -1.17786 D40 1.08330 -0.00084 -0.00032 -0.00885 -0.00916 1.07414 D41 -1.00639 -0.00065 -0.00048 -0.00536 -0.00583 -1.01221 D42 -3.11458 -0.00081 -0.00052 -0.00771 -0.00822 -3.12280 D43 -1.04819 0.00016 -0.00020 0.00947 0.00926 -1.03893 D44 -3.13788 0.00034 -0.00035 0.01296 0.01260 -3.12528 D45 1.03711 0.00019 -0.00040 0.01061 0.01020 1.04732 D46 -2.97147 0.00053 0.00085 0.00684 0.00767 -2.96380 D47 1.22202 0.00071 0.00069 0.01032 0.01101 1.23303 D48 -0.88617 0.00055 0.00065 0.00797 0.00861 -0.87756 D49 1.07138 0.00051 0.00173 0.02532 0.02703 1.09842 D50 3.11366 0.00051 0.00132 0.02369 0.02505 3.13872 D51 -1.14690 0.00005 0.00048 0.01707 0.01752 -1.12938 D52 1.96577 0.00012 0.00834 -0.02434 -0.01600 1.94977 Item Value Threshold Converged? Maximum Force 0.006797 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.182441 0.001800 NO RMS Displacement 0.044830 0.001200 NO Predicted change in Energy=-3.986241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227469 -1.522433 1.604595 2 6 0 1.304504 -0.439317 1.515891 3 1 0 0.585569 0.023244 2.188985 4 1 0 2.302047 -0.131369 1.818648 5 6 0 1.042171 0.014071 0.094315 6 6 0 -0.198671 -0.624352 -0.528899 7 1 0 0.042791 -1.668589 -0.733898 8 1 0 -0.405637 -0.153073 -1.489150 9 6 0 -1.468051 -0.628976 0.312982 10 1 0 -1.260148 -1.086483 1.281913 11 6 0 -2.588785 -1.396464 -0.362604 12 1 0 -2.299601 -2.436713 -0.499737 13 1 0 -2.810750 -0.975328 -1.341053 14 1 0 -3.488898 -1.369069 0.248916 15 6 0 1.099758 1.520117 -0.048400 16 1 0 0.307340 1.971534 0.541016 17 1 0 0.961670 1.811275 -1.087750 18 1 0 2.061549 1.888543 0.299647 19 8 0 2.114589 -0.564334 -0.765255 20 8 0 3.302895 -0.157716 -0.453659 21 8 0 -1.889305 0.671714 0.720658 22 8 0 -2.210330 1.443379 -0.438144 23 1 0 -3.161038 1.533883 -0.344259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089469 0.000000 3 H 1.772757 1.088066 0.000000 4 H 1.770761 1.087007 1.762768 0.000000 5 C 2.162435 1.515011 2.143879 2.140505 0.000000 6 C 2.718864 2.544590 2.901949 3.465198 1.528289 7 H 2.625524 2.857373 3.420549 3.739355 2.125098 8 H 3.756786 3.469408 3.813431 4.274757 2.152079 9 C 3.119673 3.028204 2.856945 4.090022 2.600488 10 H 2.546059 2.655373 2.336867 3.726870 2.814655 11 C 4.295293 4.427479 4.313085 5.502596 3.922018 12 H 4.207654 4.587147 4.648099 5.644881 4.186488 13 H 5.028258 5.038328 4.999330 6.069322 4.228970 14 H 4.909735 5.044439 4.722678 6.126255 4.739996 15 C 3.464941 2.515613 2.740604 2.767448 1.513889 16 H 3.766384 2.785125 2.566914 3.167554 2.138032 17 H 4.293365 3.458562 3.751733 3.744012 2.152603 18 H 3.746110 2.733368 3.037673 2.538749 2.143581 19 O 2.705758 2.423942 3.377971 2.626624 1.491138 20 O 3.225873 2.819928 3.794757 2.483097 2.332522 21 O 3.912787 3.473788 2.949830 4.406580 3.068933 22 O 4.978683 4.440366 4.090922 5.285308 3.592381 23 H 5.691932 5.224436 4.768272 6.107087 4.491007 6 7 8 9 10 6 C 0.000000 7 H 1.091220 0.000000 8 H 1.089505 1.751651 0.000000 9 C 1.523191 2.111729 2.145434 0.000000 10 H 2.149264 2.469816 3.046347 1.091496 0.000000 11 C 2.517232 2.671537 2.753410 1.517070 2.136773 12 H 2.774781 2.476217 3.127467 2.149396 2.465332 13 H 2.757849 2.998657 2.546096 2.158387 3.049044 14 H 3.461964 3.678106 3.742462 2.153059 2.472703 15 C 2.552557 3.428547 2.672366 3.367914 3.759422 16 H 2.852962 3.865992 3.023883 3.157002 3.515312 17 H 2.755175 3.616491 2.426791 3.717582 4.353020 18 H 3.479903 4.218624 3.668106 4.335453 4.566103 19 O 2.326077 2.347915 2.654184 3.741935 3.981505 20 O 3.533324 3.604102 3.850386 4.855075 4.969525 21 O 2.469700 3.365375 2.786538 1.426691 1.949898 22 O 2.886264 3.853359 2.628724 2.325902 3.203380 23 H 3.669835 4.546665 3.427657 2.824203 3.622724 11 12 13 14 15 11 C 0.000000 12 H 1.088371 0.000000 13 H 1.088111 1.762025 0.000000 14 H 1.088535 1.764871 1.772828 0.000000 15 C 4.712804 5.236016 4.815628 5.430613 0.000000 16 H 4.532933 5.226084 4.684940 5.065212 1.085870 17 H 4.839541 5.387676 4.696858 5.631059 1.088159 18 H 5.731968 6.194069 5.884977 6.435998 1.087159 19 O 4.793359 4.802226 4.975883 5.751104 2.426665 20 O 6.021187 6.048464 6.231582 6.934655 2.798781 21 O 2.437229 3.364524 2.795078 2.635533 3.200896 22 O 2.865945 3.881608 2.650641 3.164910 3.333838 23 H 2.985756 4.065941 2.722580 2.981020 4.271078 16 17 18 19 20 16 H 0.000000 17 H 1.762586 0.000000 18 H 1.772680 1.772167 0.000000 19 O 3.376851 2.660215 2.674592 0.000000 20 O 3.807419 3.124153 2.509101 1.294026 0.000000 21 O 2.558721 3.563284 4.155378 4.446000 5.387570 22 O 2.752520 3.258669 4.357919 4.779418 5.741028 23 H 3.606230 4.198386 5.274070 5.693152 6.682507 21 22 23 21 O 0.000000 22 O 1.428756 0.000000 23 H 1.869408 0.959609 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.230248 -1.467096 1.641416 2 6 0 1.302948 -0.386620 1.522130 3 1 0 0.579102 0.091747 2.178712 4 1 0 2.297822 -0.065691 1.820150 5 6 0 1.044792 0.024820 0.087093 6 6 0 -0.190552 -0.636683 -0.522830 7 1 0 0.056339 -1.685256 -0.696899 8 1 0 -0.395415 -0.193942 -1.497013 9 6 0 -1.463528 -0.622952 0.313504 10 1 0 -1.257826 -1.051676 1.295973 11 6 0 -2.577979 -1.414424 -0.344579 12 1 0 -2.283677 -2.456859 -0.450723 13 1 0 -2.797542 -1.022392 -1.335583 14 1 0 -3.480837 -1.373612 0.262126 15 6 0 1.096437 1.526421 -0.098345 16 1 0 0.299519 1.990929 0.474603 17 1 0 0.961576 1.787166 -1.146159 18 1 0 2.055100 1.908935 0.243069 19 8 0 2.123424 -0.573083 -0.751094 20 8 0 3.308591 -0.152420 -0.446256 21 8 0 -1.892201 0.686947 0.682083 22 8 0 -2.211570 1.423770 -0.499627 23 1 0 -3.163060 1.512661 -0.412357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3699437 0.7622828 0.6985521 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.2284952207 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 604.2121853647 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.014174 0.000521 -0.003617 Ang= 1.68 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) = -537.185470686 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0057 = 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 0.000085443 -0.000700092 0.000217738 2 6 -0.000171961 0.000168110 0.000642549 3 1 -0.000441663 0.000160582 0.000504316 4 1 0.000665076 0.000085074 0.000277486 5 6 0.000611304 -0.000849330 -0.000853324 6 6 -0.000416619 0.000376454 0.000083103 7 1 0.000184401 -0.000698018 -0.000298310 8 1 -0.000184728 0.000370470 -0.000751985 9 6 -0.000257092 0.000332556 0.000591459 10 1 -0.000039948 0.000171603 0.000654683 11 6 -0.000019441 -0.000173272 -0.000444980 12 1 0.000008957 -0.000744651 -0.000168652 13 1 -0.000351393 0.000141715 -0.000813753 14 1 -0.000586926 0.000034475 0.000361546 15 6 -0.000713303 0.000015696 -0.000168215 16 1 -0.001068218 0.000506636 0.000600458 17 1 -0.000033780 0.000317868 -0.000701550 18 1 0.000546462 0.000439322 0.000270699 19 8 -0.001010645 -0.000600967 -0.000591933 20 8 0.001396436 0.000460730 0.000215252 21 8 0.000947549 0.000940748 -0.000048660 22 8 0.003012640 -0.000737861 0.000257934 23 1 -0.002162550 -0.000017848 0.000164139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012640 RMS 0.000682728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156873 RMS 0.000666186 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-04 DEPred=-3.99D-04 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.53D-01 DXMaxT set to 4.98D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00258 0.00336 0.00384 0.00408 Eigenvalues --- 0.00440 0.00470 0.01218 0.03214 0.03414 Eigenvalues --- 0.04012 0.04709 0.04840 0.05590 0.05595 Eigenvalues --- 0.05693 0.05704 0.05795 0.05799 0.06320 Eigenvalues --- 0.07032 0.07546 0.08971 0.12679 0.14459 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16079 0.16454 Eigenvalues --- 0.17142 0.18378 0.20567 0.22203 0.24450 Eigenvalues --- 0.25974 0.28480 0.29035 0.29594 0.29815 Eigenvalues --- 0.30576 0.32166 0.33916 0.33960 0.34090 Eigenvalues --- 0.34139 0.34159 0.34204 0.34249 0.34272 Eigenvalues --- 0.34335 0.34375 0.34457 0.36516 0.36704 Eigenvalues --- 0.41690 0.53691 0.59514 RFO step: Lambda=-2.31224690D-04 EMin= 2.30042896D-03 Quartic linear search produced a step of -0.33433. Iteration 1 RMS(Cart)= 0.04521553 RMS(Int)= 0.00052472 Iteration 2 RMS(Cart)= 0.00096494 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00071 0.00063 0.00014 0.00077 2.05957 R2 2.05615 0.00067 0.00085 -0.00036 0.00049 2.05663 R3 2.05415 0.00071 0.00075 -0.00010 0.00065 2.05480 R4 2.86296 0.00165 -0.00030 0.00419 0.00389 2.86685 R5 2.88805 0.00006 -0.00196 0.00403 0.00207 2.89012 R6 2.86084 0.00122 -0.00050 0.00364 0.00315 2.86398 R7 2.81784 0.00055 0.00310 -0.00474 -0.00164 2.81620 R8 2.06211 0.00076 0.00073 0.00007 0.00079 2.06290 R9 2.05887 0.00086 0.00074 0.00019 0.00093 2.05980 R10 2.87841 -0.00015 -0.00128 0.00224 0.00096 2.87937 R11 2.06263 0.00050 0.00075 -0.00047 0.00028 2.06290 R12 2.86685 0.00155 -0.00015 0.00370 0.00355 2.87040 R13 2.69605 -0.00026 0.00057 -0.00143 -0.00086 2.69520 R14 2.05672 0.00074 0.00085 -0.00024 0.00061 2.05734 R15 2.05623 0.00086 0.00061 0.00045 0.00106 2.05729 R16 2.05703 0.00069 0.00056 0.00023 0.00080 2.05783 R17 2.05200 0.00132 0.00110 0.00034 0.00143 2.05343 R18 2.05632 0.00076 0.00067 0.00016 0.00083 2.05715 R19 2.05443 0.00072 0.00071 -0.00001 0.00070 2.05514 R20 2.44535 0.00148 0.00376 -0.00567 -0.00191 2.44345 R21 2.69996 -0.00094 0.00538 -0.01187 -0.00649 2.69347 R22 1.81340 0.00216 0.00154 -0.00030 0.00124 1.81464 A1 1.90240 -0.00016 -0.00001 -0.00054 -0.00055 1.90185 A2 1.90060 -0.00020 -0.00011 -0.00094 -0.00105 1.89955 A3 1.94086 0.00019 -0.00024 0.00114 0.00090 1.94176 A4 1.88981 -0.00008 0.00057 -0.00119 -0.00062 1.88919 A5 1.91647 0.00014 0.00013 0.00050 0.00063 1.91710 A6 1.91290 0.00010 -0.00031 0.00095 0.00063 1.91353 A7 1.98036 0.00064 0.00028 0.00016 0.00041 1.98077 A8 1.96014 0.00022 0.00091 -0.00262 -0.00173 1.95841 A9 1.87579 -0.00023 0.00002 0.00273 0.00275 1.87854 A10 1.99108 -0.00131 -0.00119 -0.00565 -0.00684 1.98423 A11 1.75872 0.00030 -0.00098 0.00495 0.00398 1.76269 A12 1.87988 0.00046 0.00086 0.00210 0.00297 1.88285 A13 1.87203 0.00088 0.00277 0.00190 0.00465 1.87668 A14 1.91022 0.00042 -0.00080 -0.00228 -0.00308 1.90715 A15 2.04037 -0.00214 -0.00503 0.00294 -0.00209 2.03828 A16 1.86544 -0.00035 0.00124 -0.00143 -0.00017 1.86527 A17 1.86015 0.00090 0.00265 0.00224 0.00487 1.86502 A18 1.90725 0.00043 -0.00019 -0.00346 -0.00363 1.90362 A19 1.91047 0.00062 0.00312 -0.00145 0.00169 1.91216 A20 1.95094 0.00025 0.00025 0.00022 0.00049 1.95143 A21 1.98366 -0.00195 -0.00440 -0.00099 -0.00540 1.97826 A22 1.90073 -0.00022 0.00303 -0.00222 0.00082 1.90155 A23 1.75658 -0.00009 -0.00192 0.00138 -0.00055 1.75603 A24 1.95018 0.00140 0.00016 0.00292 0.00309 1.95327 A25 1.92128 0.00024 -0.00010 0.00124 0.00114 1.92242 A26 1.93407 0.00034 0.00015 0.00116 0.00131 1.93538 A27 1.92620 -0.00010 -0.00106 0.00151 0.00045 1.92664 A28 1.88685 -0.00025 0.00087 -0.00236 -0.00149 1.88537 A29 1.89078 -0.00010 0.00034 -0.00127 -0.00093 1.88985 A30 1.90365 -0.00015 -0.00016 -0.00043 -0.00058 1.90307 A31 1.91202 -0.00014 -0.00072 0.00068 -0.00004 1.91198 A32 1.92986 0.00013 -0.00035 0.00119 0.00083 1.93069 A33 1.91836 0.00029 0.00019 0.00103 0.00122 1.91958 A34 1.89085 -0.00007 -0.00004 -0.00064 -0.00068 1.89017 A35 1.90810 -0.00006 0.00082 -0.00177 -0.00095 1.90715 A36 1.90432 -0.00016 0.00012 -0.00055 -0.00044 1.90388 A37 1.98203 0.00029 -0.00511 0.01069 0.00558 1.98761 A38 1.90390 -0.00148 -0.00755 0.01088 0.00333 1.90723 A39 1.76623 -0.00014 -0.00826 0.01538 0.00712 1.77335 D1 0.81985 0.00060 0.00113 0.00768 0.00882 0.82866 D2 3.11000 -0.00049 0.00055 -0.00271 -0.00216 3.10783 D3 -1.10872 0.00005 0.00215 0.00008 0.00223 -1.10649 D4 -1.28713 0.00058 0.00122 0.00728 0.00850 -1.27863 D5 1.00302 -0.00051 0.00064 -0.00311 -0.00248 1.00054 D6 3.06749 0.00003 0.00223 -0.00032 0.00191 3.06941 D7 2.92221 0.00053 0.00063 0.00786 0.00849 2.93071 D8 -1.07082 -0.00056 0.00005 -0.00253 -0.00248 -1.07331 D9 0.99365 -0.00002 0.00165 0.00026 0.00191 0.99556 D10 -1.26159 -0.00003 0.01273 0.02514 0.03787 -1.22372 D11 3.00388 -0.00031 0.01018 0.02697 0.03715 3.04103 D12 0.82441 0.00042 0.01498 0.03138 0.04636 0.87077 D13 2.74682 0.00029 0.01226 0.03416 0.04641 2.79322 D14 0.72910 0.00002 0.00971 0.03599 0.04569 0.77479 D15 -1.45037 0.00075 0.01451 0.04039 0.05490 -1.39547 D16 0.73801 0.00013 0.01232 0.03118 0.04350 0.78151 D17 -1.27971 -0.00015 0.00977 0.03301 0.04278 -1.23693 D18 2.82400 0.00058 0.01457 0.03742 0.05200 2.87600 D19 -1.11267 -0.00002 -0.00407 0.00069 -0.00339 -1.11605 D20 3.08775 0.00007 -0.00335 0.00032 -0.00304 3.08472 D21 0.98423 0.00000 -0.00339 -0.00042 -0.00382 0.98041 D22 1.17206 -0.00013 -0.00391 -0.00682 -0.01072 1.16135 D23 -0.91070 -0.00003 -0.00319 -0.00719 -0.01037 -0.92107 D24 -3.01422 -0.00011 -0.00323 -0.00793 -0.01115 -3.02537 D25 3.10846 -0.00016 -0.00518 -0.00247 -0.00765 3.10081 D26 1.02570 -0.00006 -0.00446 -0.00284 -0.00731 1.01839 D27 -1.07782 -0.00014 -0.00450 -0.00358 -0.00809 -1.08591 D28 -1.08148 0.00006 -0.00235 -0.01244 -0.01479 -1.09626 D29 3.12475 -0.00070 -0.00222 -0.01599 -0.01820 3.10654 D30 1.03415 0.00045 -0.00076 -0.01284 -0.01361 1.02054 D31 -0.94527 -0.00025 -0.00543 -0.04049 -0.04593 -0.99120 D32 -3.05268 -0.00056 -0.01156 -0.03686 -0.04842 -3.10109 D33 1.00311 -0.00106 -0.00833 -0.04024 -0.04856 0.95455 D34 1.14706 0.00020 -0.00308 -0.03448 -0.03757 1.10950 D35 -0.96035 -0.00010 -0.00921 -0.03085 -0.04006 -1.00040 D36 3.09544 -0.00061 -0.00598 -0.03423 -0.04020 3.05524 D37 -3.12624 0.00048 -0.00032 -0.03668 -0.03701 3.11994 D38 1.04954 0.00017 -0.00645 -0.03305 -0.03950 1.01004 D39 -1.17786 -0.00033 -0.00322 -0.03643 -0.03964 -1.21750 D40 1.07414 0.00074 0.00306 0.00189 0.00495 1.07909 D41 -1.01221 0.00067 0.00195 0.00329 0.00523 -1.00698 D42 -3.12280 0.00070 0.00275 0.00206 0.00480 -3.11800 D43 -1.03893 -0.00005 -0.00310 0.00506 0.00197 -1.03696 D44 -3.12528 -0.00012 -0.00421 0.00646 0.00225 -3.12303 D45 1.04732 -0.00009 -0.00341 0.00523 0.00182 1.04914 D46 -2.96380 -0.00054 -0.00257 0.00315 0.00058 -2.96322 D47 1.23303 -0.00061 -0.00368 0.00455 0.00087 1.23389 D48 -0.87756 -0.00058 -0.00288 0.00331 0.00044 -0.87712 D49 1.09842 -0.00043 -0.00904 -0.00945 -0.01849 1.07993 D50 3.13872 -0.00059 -0.00838 -0.01078 -0.01916 3.11956 D51 -1.12938 -0.00034 -0.00586 -0.01143 -0.01728 -1.14666 D52 1.94977 -0.00038 0.00535 -0.05210 -0.04675 1.90301 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.167727 0.001800 NO RMS Displacement 0.045323 0.001200 NO Predicted change in Energy=-1.622529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.283983 -1.531403 1.605849 2 6 0 1.327830 -0.445963 1.517951 3 1 0 0.601046 -0.006317 2.198353 4 1 0 2.318453 -0.109485 1.814235 5 6 0 1.040611 0.002818 0.097526 6 6 0 -0.193416 -0.662097 -0.514096 7 1 0 0.051013 -1.711671 -0.688238 8 1 0 -0.395198 -0.218305 -1.488996 9 6 0 -1.469787 -0.637774 0.317735 10 1 0 -1.282260 -1.100681 1.288421 11 6 0 -2.605478 -1.375965 -0.369645 12 1 0 -2.344360 -2.424334 -0.503808 13 1 0 -2.806888 -0.950696 -1.351370 14 1 0 -3.511233 -1.323928 0.232626 15 6 0 1.049785 1.512158 -0.039286 16 1 0 0.245077 1.936027 0.555307 17 1 0 0.898241 1.803971 -1.077035 18 1 0 2.000436 1.910967 0.307035 19 8 0 2.118929 -0.542231 -0.774859 20 8 0 3.298248 -0.094264 -0.491269 21 8 0 -1.855673 0.674235 0.722554 22 8 0 -2.121573 1.464263 -0.433602 23 1 0 -3.076649 1.554217 -0.390633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089876 0.000000 3 H 1.772950 1.088324 0.000000 4 H 1.770707 1.087353 1.762861 0.000000 5 C 2.165203 1.517072 2.146340 2.143032 0.000000 6 C 2.726273 2.547571 2.901481 3.469292 1.529384 7 H 2.610661 2.845971 3.397525 3.737735 2.129836 8 H 3.757918 3.473095 3.825439 4.276340 2.151161 9 C 3.168764 3.050241 2.867719 4.107234 2.600182 10 H 2.621429 2.700724 2.360604 3.771484 2.834021 11 C 4.365163 4.460811 4.330398 5.533390 3.925972 12 H 4.291020 4.635347 4.671605 5.698568 4.208408 13 H 5.081102 5.058028 5.010628 6.082583 4.220395 14 H 4.992282 5.083248 4.744577 6.161298 4.743183 15 C 3.467648 2.517247 2.741197 2.770341 1.515556 16 H 3.769089 2.787994 2.568854 3.172997 2.140031 17 H 4.297835 3.461315 3.754148 3.746700 2.154997 18 H 3.748351 2.733831 3.035021 2.540672 2.146204 19 O 2.709865 2.427361 3.381000 2.632582 1.490269 20 O 3.243538 2.836055 3.810079 2.505111 2.335173 21 O 3.937320 3.467302 2.945607 4.385124 3.038078 22 O 4.973046 4.399534 4.062320 5.219510 3.523822 23 H 5.702816 5.200273 4.760625 6.061062 4.426846 6 7 8 9 10 6 C 0.000000 7 H 1.091640 0.000000 8 H 1.090000 1.752273 0.000000 9 C 1.523698 2.116145 2.143589 0.000000 10 H 2.151047 2.461323 3.046230 1.091642 0.000000 11 C 2.519627 2.696506 2.734678 1.518951 2.139128 12 H 2.780673 2.505935 3.104254 2.152116 2.468238 13 H 2.759448 3.030911 2.524200 2.161404 3.052127 14 H 3.464610 3.699720 3.727742 2.155354 2.476461 15 C 2.549191 3.436824 2.680324 3.331353 3.745419 16 H 2.843615 3.858726 3.038136 3.101879 3.477328 17 H 2.755015 3.637128 2.435630 3.676283 4.334394 18 H 3.479641 4.232532 3.674043 4.305653 4.561714 19 O 2.330086 2.377261 2.633582 3.752568 4.017098 20 O 3.537608 3.633090 3.827844 4.866626 5.016098 21 O 2.465397 3.364273 2.796528 1.426238 1.949188 22 O 2.871529 3.856362 2.631589 2.325488 3.201366 23 H 3.638726 4.531762 3.396824 2.808668 3.617670 11 12 13 14 15 11 C 0.000000 12 H 1.088696 0.000000 13 H 1.088671 1.761789 0.000000 14 H 1.088958 1.764886 1.773259 0.000000 15 C 4.670261 5.218425 4.760371 5.377750 0.000000 16 H 4.466597 5.180700 4.613358 4.984104 1.086628 17 H 4.784187 5.359254 4.625087 5.562591 1.088597 18 H 5.698795 6.191086 5.835219 6.391289 1.087532 19 O 4.814492 4.851466 4.976231 5.772763 2.429949 20 O 6.042478 6.104786 6.224623 6.957380 2.800084 21 O 2.440989 3.368072 2.801138 2.640751 3.118364 22 O 2.881866 3.895607 2.672823 3.185754 3.196136 23 H 2.967897 4.046965 2.696363 2.976749 4.141578 16 17 18 19 20 16 H 0.000000 17 H 1.763123 0.000000 18 H 1.773007 1.772550 0.000000 19 O 3.379708 2.661964 2.683787 0.000000 20 O 3.813038 3.115518 2.518443 1.293017 0.000000 21 O 2.456265 3.478342 4.070840 4.418087 5.350407 22 O 2.607975 3.106232 4.211775 4.703651 5.639751 23 H 3.474830 4.041444 5.137198 5.615759 6.585357 21 22 23 21 O 0.000000 22 O 1.425323 0.000000 23 H 1.871987 0.960265 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263711 -1.502953 1.637788 2 6 0 1.311302 -0.419764 1.527034 3 1 0 0.581179 0.036324 2.192882 4 1 0 2.300856 -0.079759 1.822863 5 6 0 1.035064 -0.000657 0.095409 6 6 0 -0.196692 -0.675094 -0.510337 7 1 0 0.045872 -1.728819 -0.660343 8 1 0 -0.390544 -0.251687 -1.495855 9 6 0 -1.478622 -0.629483 0.311996 10 1 0 -1.299053 -1.072050 1.293612 11 6 0 -2.611742 -1.379068 -0.367248 12 1 0 -2.352756 -2.430779 -0.477196 13 1 0 -2.805228 -0.974326 -1.359191 14 1 0 -3.521422 -1.311676 0.227538 15 6 0 1.049545 1.505383 -0.073538 16 1 0 0.242039 1.944077 0.506326 17 1 0 0.905917 1.775364 -1.118298 18 1 0 1.998968 1.908884 0.270711 19 8 0 2.117712 -0.567195 -0.757709 20 8 0 3.296367 -0.116517 -0.475656 21 8 0 -1.863450 0.691937 0.686045 22 8 0 -2.119180 1.457802 -0.488518 23 1 0 -3.074261 1.551283 -0.454041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3581465 0.7712081 0.7064510 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 605.4120756644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 605.3957003120 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005774 -0.000153 0.003109 Ang= -0.75 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) = -537.185539108 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0058 = 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 0.000006213 -0.000456483 0.000033110 2 6 -0.000224150 -0.000103163 -0.000177664 3 1 -0.000409196 0.000166131 0.000275654 4 1 0.000552370 0.000145009 0.000103555 5 6 0.000034734 0.000557431 0.000122286 6 6 0.000466033 0.000025348 -0.000405791 7 1 0.000036388 -0.000526291 -0.000149300 8 1 0.000180980 0.000335926 -0.000513603 9 6 0.000414387 -0.000035088 0.000153114 10 1 0.000065297 0.000127986 0.000626354 11 6 0.000248660 0.000333046 -0.000072409 12 1 0.000147404 -0.000492629 -0.000127185 13 1 -0.000161861 0.000195849 -0.000552866 14 1 -0.000305514 0.000053860 0.000317041 15 6 0.000060433 0.000228081 0.000208583 16 1 0.000089809 0.000185904 0.000108349 17 1 -0.000062638 0.000122126 -0.000384014 18 1 0.000498277 0.000145203 0.000060293 19 8 -0.002691488 -0.001761967 -0.001379395 20 8 0.001738522 0.001081467 0.001201737 21 8 -0.000704437 0.000034968 0.001420981 22 8 0.001687350 -0.000208016 -0.001300690 23 1 -0.001667572 -0.000154699 0.000431860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691488 RMS 0.000686671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223826 RMS 0.000497038 Search for a local minimum. Step number 4 out of a maximum of 123 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= -6.84D-05 DEPred=-1.62D-04 R= 4.22D-01 Trust test= 4.22D-01 RLast= 2.00D-01 DXMaxT set to 4.98D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00230 0.00261 0.00383 0.00406 0.00411 Eigenvalues --- 0.00434 0.00492 0.01297 0.03271 0.03786 Eigenvalues --- 0.04099 0.04703 0.04861 0.05578 0.05587 Eigenvalues --- 0.05685 0.05702 0.05790 0.05793 0.06313 Eigenvalues --- 0.07176 0.07595 0.08958 0.12662 0.14867 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16037 0.16064 0.16506 Eigenvalues --- 0.17139 0.19541 0.20608 0.23523 0.24229 Eigenvalues --- 0.26026 0.28294 0.29308 0.29611 0.30008 Eigenvalues --- 0.30430 0.32780 0.33916 0.33965 0.34089 Eigenvalues --- 0.34137 0.34156 0.34205 0.34249 0.34276 Eigenvalues --- 0.34338 0.34375 0.34776 0.35429 0.36926 Eigenvalues --- 0.41837 0.53592 0.60622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.38511178D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59649 0.40351 Iteration 1 RMS(Cart)= 0.02205017 RMS(Int)= 0.00016939 Iteration 2 RMS(Cart)= 0.00027448 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00046 -0.00031 0.00145 0.00114 2.06070 R2 2.05663 0.00051 -0.00020 0.00143 0.00123 2.05787 R3 2.05480 0.00058 -0.00026 0.00156 0.00130 2.05610 R4 2.86685 0.00028 -0.00157 0.00277 0.00120 2.86805 R5 2.89012 -0.00013 -0.00083 0.00070 -0.00014 2.88998 R6 2.86398 0.00068 -0.00127 0.00286 0.00158 2.86557 R7 2.81620 -0.00034 0.00066 0.00066 0.00132 2.81752 R8 2.06290 0.00054 -0.00032 0.00159 0.00127 2.06417 R9 2.05980 0.00056 -0.00038 0.00166 0.00129 2.06109 R10 2.87937 0.00072 -0.00039 0.00159 0.00120 2.88057 R11 2.06290 0.00051 -0.00011 0.00128 0.00117 2.06407 R12 2.87040 0.00021 -0.00143 0.00253 0.00110 2.87150 R13 2.69520 0.00004 0.00035 0.00039 0.00074 2.69593 R14 2.05734 0.00053 -0.00025 0.00155 0.00130 2.05864 R15 2.05729 0.00060 -0.00043 0.00175 0.00132 2.05861 R16 2.05783 0.00043 -0.00032 0.00142 0.00110 2.05893 R17 2.05343 0.00007 -0.00058 0.00145 0.00087 2.05430 R18 2.05715 0.00041 -0.00033 0.00142 0.00109 2.05824 R19 2.05514 0.00051 -0.00028 0.00149 0.00120 2.05634 R20 2.44345 0.00222 0.00077 0.00277 0.00354 2.44699 R21 2.69347 0.00050 0.00262 0.00044 0.00306 2.69653 R22 1.81464 0.00166 -0.00050 0.00305 0.00255 1.81719 A1 1.90185 0.00001 0.00022 -0.00039 -0.00017 1.90168 A2 1.89955 0.00000 0.00042 -0.00080 -0.00038 1.89917 A3 1.94176 0.00001 -0.00036 0.00041 0.00005 1.94181 A4 1.88919 0.00008 0.00025 0.00015 0.00040 1.88959 A5 1.91710 -0.00005 -0.00025 0.00042 0.00016 1.91726 A6 1.91353 -0.00004 -0.00026 0.00019 -0.00006 1.91347 A7 1.98077 -0.00045 -0.00017 -0.00048 -0.00064 1.98013 A8 1.95841 -0.00022 0.00070 0.00002 0.00072 1.95914 A9 1.87854 0.00021 -0.00111 0.00039 -0.00072 1.87782 A10 1.98423 0.00093 0.00276 -0.00039 0.00237 1.98661 A11 1.76269 -0.00046 -0.00160 -0.00100 -0.00260 1.76009 A12 1.88285 -0.00005 -0.00120 0.00157 0.00037 1.88322 A13 1.87668 -0.00016 -0.00188 0.00094 -0.00094 1.87574 A14 1.90715 -0.00012 0.00124 -0.00045 0.00080 1.90795 A15 2.03828 0.00023 0.00084 -0.00208 -0.00123 2.03705 A16 1.86527 0.00003 0.00007 -0.00009 -0.00002 1.86524 A17 1.86502 -0.00032 -0.00197 0.00070 -0.00127 1.86375 A18 1.90362 0.00033 0.00147 0.00114 0.00261 1.90623 A19 1.91216 -0.00007 -0.00068 0.00218 0.00150 1.91366 A20 1.95143 -0.00057 -0.00020 -0.00087 -0.00107 1.95036 A21 1.97826 0.00107 0.00218 -0.00190 0.00027 1.97853 A22 1.90155 0.00041 -0.00033 0.00220 0.00187 1.90342 A23 1.75603 -0.00016 0.00022 -0.00117 -0.00094 1.75508 A24 1.95327 -0.00063 -0.00125 -0.00014 -0.00139 1.95188 A25 1.92242 0.00001 -0.00046 0.00065 0.00019 1.92261 A26 1.93538 0.00012 -0.00053 0.00117 0.00064 1.93602 A27 1.92664 -0.00016 -0.00018 -0.00058 -0.00076 1.92588 A28 1.88537 -0.00006 0.00060 -0.00061 -0.00001 1.88536 A29 1.88985 0.00006 0.00037 -0.00031 0.00006 1.88991 A30 1.90307 0.00002 0.00024 -0.00035 -0.00012 1.90295 A31 1.91198 0.00027 0.00002 0.00066 0.00068 1.91265 A32 1.93069 -0.00001 -0.00034 0.00035 0.00001 1.93071 A33 1.91958 -0.00012 -0.00049 0.00031 -0.00018 1.91940 A34 1.89017 -0.00005 0.00027 -0.00028 -0.00001 1.89016 A35 1.90715 -0.00008 0.00038 -0.00043 -0.00005 1.90710 A36 1.90388 -0.00002 0.00018 -0.00063 -0.00046 1.90342 A37 1.98761 -0.00198 -0.00225 -0.00215 -0.00440 1.98321 A38 1.90723 -0.00189 -0.00134 -0.00415 -0.00550 1.90174 A39 1.77335 -0.00085 -0.00287 -0.00174 -0.00462 1.76873 D1 0.82866 -0.00044 -0.00356 0.00264 -0.00091 0.82775 D2 3.10783 0.00027 0.00087 0.00167 0.00254 3.11037 D3 -1.10649 0.00021 -0.00090 0.00386 0.00296 -1.10353 D4 -1.27863 -0.00042 -0.00343 0.00259 -0.00085 -1.27948 D5 1.00054 0.00028 0.00100 0.00161 0.00261 1.00315 D6 3.06941 0.00023 -0.00077 0.00380 0.00303 3.07244 D7 2.93071 -0.00047 -0.00343 0.00203 -0.00140 2.92931 D8 -1.07331 0.00024 0.00100 0.00105 0.00206 -1.07125 D9 0.99556 0.00019 -0.00077 0.00325 0.00248 0.99804 D10 -1.22372 0.00005 -0.01528 -0.00521 -0.02049 -1.24421 D11 3.04103 0.00017 -0.01499 -0.00538 -0.02037 3.02066 D12 0.87077 -0.00035 -0.01871 -0.00494 -0.02365 0.84712 D13 2.79322 -0.00008 -0.01873 -0.00442 -0.02314 2.77008 D14 0.77479 0.00004 -0.01844 -0.00459 -0.02303 0.75176 D15 -1.39547 -0.00048 -0.02215 -0.00416 -0.02631 -1.42178 D16 0.78151 -0.00015 -0.01755 -0.00552 -0.02307 0.75844 D17 -1.23693 -0.00003 -0.01726 -0.00569 -0.02296 -1.25988 D18 2.87600 -0.00055 -0.02098 -0.00526 -0.02624 2.84976 D19 -1.11605 0.00012 0.00137 0.00263 0.00400 -1.11205 D20 3.08472 0.00003 0.00123 0.00235 0.00358 3.08829 D21 0.98041 0.00013 0.00154 0.00271 0.00425 0.98467 D22 1.16135 0.00013 0.00432 0.00161 0.00593 1.16728 D23 -0.92107 0.00003 0.00418 0.00132 0.00550 -0.91556 D24 -3.02537 0.00013 0.00450 0.00168 0.00618 -3.01919 D25 3.10081 0.00002 0.00309 0.00114 0.00423 3.10504 D26 1.01839 -0.00007 0.00295 0.00085 0.00380 1.02220 D27 -1.08591 0.00003 0.00326 0.00122 0.00448 -1.08143 D28 -1.09626 -0.00002 0.00597 0.01561 0.02157 -1.07469 D29 3.10654 0.00062 0.00735 0.01647 0.02381 3.13035 D30 1.02054 -0.00019 0.00549 0.01675 0.02224 1.04278 D31 -0.99120 0.00031 0.01853 0.00462 0.02315 -0.96805 D32 -3.10109 0.00020 0.01954 0.00093 0.02047 -3.08063 D33 0.95455 0.00066 0.01959 0.00346 0.02305 0.97760 D34 1.10950 -0.00001 0.01516 0.00502 0.02018 1.12967 D35 -1.00040 -0.00011 0.01616 0.00133 0.01750 -0.98290 D36 3.05524 0.00035 0.01622 0.00386 0.02008 3.07532 D37 3.11994 0.00002 0.01493 0.00585 0.02079 3.14073 D38 1.01004 -0.00008 0.01594 0.00217 0.01811 1.02815 D39 -1.21750 0.00037 0.01600 0.00469 0.02069 -1.19681 D40 1.07909 -0.00022 -0.00200 0.00181 -0.00019 1.07890 D41 -1.00698 -0.00023 -0.00211 0.00140 -0.00071 -1.00769 D42 -3.11800 -0.00023 -0.00194 0.00146 -0.00048 -3.11848 D43 -1.03696 -0.00005 -0.00079 -0.00186 -0.00266 -1.03962 D44 -3.12303 -0.00006 -0.00091 -0.00227 -0.00318 -3.12621 D45 1.04914 -0.00006 -0.00074 -0.00221 -0.00295 1.04619 D46 -2.96322 0.00024 -0.00024 -0.00162 -0.00185 -2.96507 D47 1.23389 0.00022 -0.00035 -0.00202 -0.00237 1.23152 D48 -0.87712 0.00022 -0.00018 -0.00197 -0.00214 -0.87926 D49 1.07993 0.00006 0.00746 -0.00176 0.00571 1.08563 D50 3.11956 0.00035 0.00773 -0.00069 0.00703 3.12659 D51 -1.14666 0.00049 0.00697 0.00115 0.00813 -1.13853 D52 1.90301 -0.00012 0.01886 -0.03517 -0.01630 1.88671 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.077977 0.001800 NO RMS Displacement 0.022077 0.001200 NO Predicted change in Energy=-7.676182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.261011 -1.529095 1.603348 2 6 0 1.317375 -0.443562 1.516269 3 1 0 0.592030 0.003874 2.194168 4 1 0 2.311148 -0.118521 1.817252 5 6 0 1.041561 0.009451 0.094251 6 6 0 -0.196356 -0.642718 -0.523026 7 1 0 0.046418 -1.690113 -0.715813 8 1 0 -0.402383 -0.182370 -1.490092 9 6 0 -1.467470 -0.633113 0.318262 10 1 0 -1.269079 -1.093663 1.288605 11 6 0 -2.599943 -1.381989 -0.364133 12 1 0 -2.328463 -2.427846 -0.502850 13 1 0 -2.813100 -0.956282 -1.343961 14 1 0 -3.502369 -1.340989 0.244998 15 6 0 1.071466 1.519290 -0.043382 16 1 0 0.272646 1.955327 0.551191 17 1 0 0.924096 1.812804 -1.081855 18 1 0 2.028291 1.905186 0.302568 19 8 0 2.116357 -0.551231 -0.773759 20 8 0 3.303047 -0.135527 -0.464401 21 8 0 -1.866034 0.674574 0.726143 22 8 0 -2.155358 1.453962 -0.433603 23 1 0 -3.113753 1.516094 -0.385423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090478 0.000000 3 H 1.773865 1.088977 0.000000 4 H 1.771514 1.088039 1.764203 0.000000 5 C 2.166254 1.517705 2.147501 2.144052 0.000000 6 C 2.725995 2.547502 2.902202 3.469764 1.529312 7 H 2.622912 2.855067 3.411052 3.743704 2.129562 8 H 3.761638 3.473326 3.820643 4.278534 2.152188 9 C 3.146241 3.037517 2.857677 4.097527 2.599674 10 H 2.586507 2.676603 2.342725 3.748119 2.825314 11 C 4.335849 4.445440 4.319053 5.520291 3.925147 12 H 4.257716 4.615881 4.660092 5.678191 4.201668 13 H 5.060941 5.050209 5.003516 6.078900 4.226051 14 H 4.956843 5.064725 4.729908 6.145193 4.742754 15 C 3.469914 2.519082 2.744627 2.771497 1.516394 16 H 3.771617 2.788817 2.570904 3.171631 2.141601 17 H 4.300246 3.463539 3.756970 3.749500 2.156178 18 H 3.751671 2.737716 3.042364 2.543554 2.147288 19 O 2.708962 2.427795 3.382352 2.634107 1.490970 20 O 3.222969 2.821495 3.799610 2.487990 2.333973 21 O 3.924800 3.465345 2.940581 4.389575 3.048899 22 O 4.971859 4.411629 4.068916 5.242970 3.547610 23 H 5.689195 5.204956 4.761714 6.078922 4.445975 6 7 8 9 10 6 C 0.000000 7 H 1.092310 0.000000 8 H 1.090680 1.753345 0.000000 9 C 1.524333 2.116227 2.146561 0.000000 10 H 2.153159 2.470622 3.050045 1.092259 0.000000 11 C 2.519723 2.687349 2.745203 1.519531 2.141465 12 H 2.780823 2.495929 3.118749 2.153277 2.472175 13 H 2.760364 3.018264 2.536109 2.162902 3.055041 14 H 3.465136 3.693092 3.736689 2.155753 2.477472 15 C 2.551805 3.435572 2.675976 3.348108 3.752315 16 H 2.850218 3.865968 3.031872 3.127664 3.495288 17 H 2.756318 3.629702 2.430416 3.696272 4.344727 18 H 3.481734 4.229787 3.671471 4.320134 4.564868 19 O 2.328063 2.363273 2.644474 3.747403 4.001094 20 O 3.536453 3.617400 3.845055 4.859834 4.989528 21 O 2.466476 3.365776 2.790757 1.426627 1.949200 22 O 2.870846 3.848723 2.620434 2.322580 3.200294 23 H 3.631888 4.513933 3.384760 2.797233 3.607772 11 12 13 14 15 11 C 0.000000 12 H 1.089385 0.000000 13 H 1.089369 1.762908 0.000000 14 H 1.089538 1.765953 1.774227 0.000000 15 C 4.690368 5.229772 4.786420 5.402253 0.000000 16 H 4.497473 5.204707 4.646600 5.020975 1.087087 17 H 4.810476 5.375640 4.658666 5.594689 1.089171 18 H 5.715817 6.197191 5.859874 6.413203 1.088169 19 O 4.806396 4.832340 4.978830 5.764692 2.431523 20 O 6.033988 6.080306 6.233340 6.947667 2.809916 21 O 2.440651 3.368868 2.800349 2.640377 3.151923 22 O 2.871429 3.886283 2.659070 3.175955 3.250990 23 H 2.943355 4.023075 2.668675 2.951504 4.199174 16 17 18 19 20 16 H 0.000000 17 H 1.763955 0.000000 18 H 1.773870 1.773248 0.000000 19 O 3.381951 2.665534 2.683323 0.000000 20 O 3.819218 3.136344 2.525422 1.294892 0.000000 21 O 2.498977 3.514150 4.106043 4.428514 5.365916 22 O 2.667657 3.167339 4.271823 4.731179 5.685210 23 H 3.540885 4.108196 5.202436 5.637259 6.626418 21 22 23 21 O 0.000000 22 O 1.426943 0.000000 23 H 1.870972 0.961614 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.251860 -1.485306 1.637757 2 6 0 1.307412 -0.402305 1.523022 3 1 0 0.577897 0.061500 2.185263 4 1 0 2.299164 -0.068304 1.820847 5 6 0 1.038735 0.013541 0.088340 6 6 0 -0.195066 -0.655953 -0.518543 7 1 0 0.049978 -1.707648 -0.682957 8 1 0 -0.396419 -0.220956 -1.498246 9 6 0 -1.470708 -0.626342 0.315394 10 1 0 -1.277008 -1.061466 1.298337 11 6 0 -2.598601 -1.394050 -0.353526 12 1 0 -2.325145 -2.442776 -0.463775 13 1 0 -2.806975 -0.994021 -1.345132 14 1 0 -3.504346 -1.338552 0.249500 15 6 0 1.067601 1.519369 -0.088013 16 1 0 0.265074 1.969533 0.490832 17 1 0 0.925486 1.785824 -1.134482 18 1 0 2.022091 1.915315 0.252997 19 8 0 2.118856 -0.567911 -0.759153 20 8 0 3.303370 -0.142808 -0.454261 21 8 0 -1.873006 0.690898 0.687282 22 8 0 -2.156993 1.439752 -0.493706 23 1 0 -3.115706 1.501842 -0.452281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3643674 0.7676236 0.7033859 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.8310187479 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 604.8146505363 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003186 -0.000041 -0.001296 Ang= 0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185605736 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011488 -0.000061754 -0.000044634 2 6 -0.000067484 0.000157379 0.000070356 3 1 -0.000066935 0.000023850 -0.000015355 4 1 0.000031773 -0.000016081 -0.000010009 5 6 0.000225237 -0.000249351 0.000091821 6 6 -0.000045271 -0.000055479 -0.000136929 7 1 0.000017639 -0.000048485 -0.000010063 8 1 -0.000015406 0.000033104 -0.000013874 9 6 0.000275321 -0.000137446 0.000168477 10 1 -0.000013194 -0.000055287 -0.000010127 11 6 0.000090912 0.000069185 0.000049041 12 1 0.000007875 -0.000034789 -0.000029818 13 1 0.000021409 -0.000024662 -0.000112508 14 1 -0.000066705 -0.000008371 0.000078100 15 6 -0.000000829 -0.000121467 -0.000076372 16 1 -0.000117574 -0.000025297 0.000081755 17 1 -0.000002895 -0.000012009 -0.000063705 18 1 0.000128695 0.000012805 0.000041912 19 8 -0.000899714 -0.000223118 -0.000180480 20 8 0.000528557 0.000438114 0.000216235 21 8 0.000017624 0.000209108 -0.000202888 22 8 0.000271942 -0.000022548 0.000134066 23 1 -0.000332468 0.000152598 -0.000025001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899714 RMS 0.000176568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675964 RMS 0.000136624 Search for a local minimum. Step number 5 out of a maximum of 123 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= -6.66D-05 DEPred=-7.68D-05 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.3718D-01 3.1582D-01 Trust test= 8.68D-01 RLast= 1.05D-01 DXMaxT set to 4.98D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00240 0.00272 0.00383 0.00406 0.00413 Eigenvalues --- 0.00489 0.00590 0.01294 0.03299 0.03808 Eigenvalues --- 0.04143 0.04717 0.04853 0.05576 0.05587 Eigenvalues --- 0.05686 0.05703 0.05782 0.05791 0.06308 Eigenvalues --- 0.07366 0.07617 0.08946 0.12664 0.15258 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.16161 0.16499 Eigenvalues --- 0.17137 0.19545 0.20554 0.24041 0.25183 Eigenvalues --- 0.26088 0.28546 0.29492 0.29638 0.30250 Eigenvalues --- 0.30741 0.32351 0.33911 0.33978 0.34087 Eigenvalues --- 0.34114 0.34158 0.34211 0.34250 0.34253 Eigenvalues --- 0.34327 0.34344 0.34765 0.35045 0.37170 Eigenvalues --- 0.42530 0.51466 0.59149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.64099755D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82142 0.13082 0.04776 Iteration 1 RMS(Cart)= 0.00693654 RMS(Int)= 0.00008829 Iteration 2 RMS(Cart)= 0.00009010 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00006 -0.00024 0.00068 0.00044 2.06115 R2 2.05787 0.00004 -0.00024 0.00066 0.00042 2.05829 R3 2.05610 0.00002 -0.00026 0.00067 0.00040 2.05650 R4 2.86805 -0.00005 -0.00040 0.00074 0.00034 2.86839 R5 2.88998 -0.00018 -0.00007 -0.00032 -0.00039 2.88959 R6 2.86557 -0.00015 -0.00043 0.00067 0.00024 2.86581 R7 2.81752 -0.00037 -0.00016 -0.00090 -0.00106 2.81647 R8 2.06417 0.00005 -0.00026 0.00074 0.00047 2.06464 R9 2.06109 0.00003 -0.00027 0.00071 0.00043 2.06152 R10 2.88057 -0.00020 -0.00026 0.00022 -0.00004 2.88053 R11 2.06407 0.00001 -0.00022 0.00055 0.00033 2.06440 R12 2.87150 -0.00003 -0.00037 0.00068 0.00031 2.87181 R13 2.69593 0.00030 -0.00009 0.00073 0.00064 2.69657 R14 2.05864 0.00004 -0.00026 0.00069 0.00043 2.05907 R15 2.05861 0.00009 -0.00029 0.00088 0.00059 2.05920 R16 2.05893 0.00010 -0.00023 0.00076 0.00053 2.05946 R17 2.05430 0.00012 -0.00022 0.00068 0.00046 2.05475 R18 2.05824 0.00006 -0.00023 0.00066 0.00042 2.05866 R19 2.05634 0.00013 -0.00025 0.00088 0.00063 2.05697 R20 2.44699 0.00068 -0.00054 0.00202 0.00148 2.44847 R21 2.69653 0.00000 -0.00024 0.00026 0.00002 2.69655 R22 1.81719 0.00034 -0.00051 0.00171 0.00119 1.81838 A1 1.90168 0.00005 0.00006 0.00008 0.00013 1.90181 A2 1.89917 0.00001 0.00012 -0.00027 -0.00015 1.89902 A3 1.94181 -0.00006 -0.00005 -0.00028 -0.00033 1.94148 A4 1.88959 0.00004 -0.00004 0.00051 0.00047 1.89005 A5 1.91726 -0.00006 -0.00006 -0.00015 -0.00021 1.91705 A6 1.91347 0.00001 -0.00002 0.00014 0.00012 1.91359 A7 1.98013 0.00002 0.00010 -0.00018 -0.00008 1.98005 A8 1.95914 0.00000 -0.00005 -0.00016 -0.00021 1.95893 A9 1.87782 0.00010 0.00000 0.00116 0.00116 1.87898 A10 1.98661 -0.00007 -0.00010 -0.00003 -0.00013 1.98648 A11 1.76009 0.00005 0.00028 -0.00032 -0.00005 1.76004 A12 1.88322 -0.00009 -0.00021 -0.00040 -0.00061 1.88262 A13 1.87574 0.00017 -0.00005 0.00075 0.00069 1.87643 A14 1.90795 0.00014 0.00000 0.00002 0.00002 1.90797 A15 2.03705 -0.00052 0.00032 -0.00241 -0.00209 2.03496 A16 1.86524 -0.00007 0.00001 0.00038 0.00039 1.86564 A17 1.86375 0.00019 -0.00001 0.00070 0.00069 1.86445 A18 1.90623 0.00012 -0.00029 0.00079 0.00050 1.90672 A19 1.91366 0.00005 -0.00035 0.00093 0.00058 1.91424 A20 1.95036 0.00000 0.00017 -0.00074 -0.00057 1.94979 A21 1.97853 -0.00015 0.00021 -0.00057 -0.00036 1.97818 A22 1.90342 -0.00004 -0.00037 0.00074 0.00036 1.90378 A23 1.75508 0.00002 0.00019 -0.00005 0.00014 1.75523 A24 1.95188 0.00013 0.00010 -0.00012 -0.00002 1.95186 A25 1.92261 0.00000 -0.00009 0.00009 0.00000 1.92261 A26 1.93602 0.00003 -0.00018 0.00057 0.00039 1.93641 A27 1.92588 -0.00002 0.00011 -0.00027 -0.00016 1.92572 A28 1.88536 -0.00004 0.00007 -0.00059 -0.00052 1.88484 A29 1.88991 0.00000 0.00003 -0.00009 -0.00006 1.88985 A30 1.90295 0.00003 0.00005 0.00028 0.00033 1.90329 A31 1.91265 -0.00010 -0.00012 -0.00009 -0.00021 1.91244 A32 1.93071 -0.00002 -0.00004 0.00001 -0.00004 1.93067 A33 1.91940 -0.00003 -0.00003 -0.00016 -0.00019 1.91921 A34 1.89016 0.00006 0.00003 0.00021 0.00024 1.89040 A35 1.90710 0.00007 0.00005 0.00014 0.00019 1.90729 A36 1.90342 0.00003 0.00010 -0.00009 0.00001 1.90344 A37 1.98321 -0.00048 0.00052 -0.00299 -0.00247 1.98074 A38 1.90174 0.00045 0.00082 -0.00050 0.00033 1.90206 A39 1.76873 0.00019 0.00048 -0.00007 0.00042 1.76915 D1 0.82775 0.00008 -0.00026 0.00192 0.00166 0.82941 D2 3.11037 -0.00001 -0.00035 0.00156 0.00121 3.11158 D3 -1.10353 -0.00005 -0.00064 0.00172 0.00108 -1.10244 D4 -1.27948 0.00009 -0.00026 0.00211 0.00185 -1.27763 D5 1.00315 0.00001 -0.00035 0.00175 0.00140 1.00455 D6 3.07244 -0.00004 -0.00063 0.00190 0.00127 3.07371 D7 2.92931 0.00006 -0.00016 0.00149 0.00134 2.93065 D8 -1.07125 -0.00002 -0.00025 0.00113 0.00089 -1.07036 D9 0.99804 -0.00007 -0.00053 0.00129 0.00076 0.99879 D10 -1.24421 -0.00002 0.00185 -0.00125 0.00060 -1.24360 D11 3.02066 -0.00010 0.00186 -0.00211 -0.00025 3.02041 D12 0.84712 0.00001 0.00201 -0.00134 0.00067 0.84779 D13 2.77008 0.00002 0.00192 -0.00082 0.00110 2.77118 D14 0.75176 -0.00006 0.00193 -0.00168 0.00025 0.75201 D15 -1.42178 0.00005 0.00208 -0.00091 0.00117 -1.42061 D16 0.75844 0.00013 0.00204 -0.00015 0.00189 0.76033 D17 -1.25988 0.00005 0.00206 -0.00102 0.00104 -1.25884 D18 2.84976 0.00016 0.00220 -0.00025 0.00196 2.85172 D19 -1.11205 0.00003 -0.00055 0.00252 0.00197 -1.11008 D20 3.08829 0.00003 -0.00049 0.00232 0.00183 3.09012 D21 0.98467 0.00003 -0.00058 0.00253 0.00196 0.98662 D22 1.16728 0.00000 -0.00055 0.00209 0.00154 1.16882 D23 -0.91556 0.00000 -0.00049 0.00189 0.00140 -0.91417 D24 -3.01919 0.00000 -0.00057 0.00210 0.00153 -3.01766 D25 3.10504 -0.00003 -0.00039 0.00145 0.00106 3.10609 D26 1.02220 -0.00003 -0.00033 0.00124 0.00091 1.02311 D27 -1.08143 -0.00003 -0.00041 0.00146 0.00105 -1.08038 D28 -1.07469 -0.00008 -0.00315 -0.02582 -0.02897 -1.10366 D29 3.13035 -0.00017 -0.00338 -0.02593 -0.02932 3.10104 D30 1.04278 -0.00007 -0.00332 -0.02558 -0.02890 1.01387 D31 -0.96805 -0.00006 -0.00194 0.00337 0.00143 -0.96661 D32 -3.08063 -0.00004 -0.00134 0.00230 0.00095 -3.07967 D33 0.97760 -0.00009 -0.00180 0.00356 0.00177 0.97937 D34 1.12967 -0.00004 -0.00181 0.00332 0.00151 1.13119 D35 -0.98290 -0.00002 -0.00121 0.00225 0.00103 -0.98187 D36 3.07532 -0.00006 -0.00167 0.00351 0.00184 3.07717 D37 3.14073 0.00005 -0.00194 0.00453 0.00259 -3.13987 D38 1.02815 0.00006 -0.00135 0.00345 0.00211 1.03026 D39 -1.19681 0.00002 -0.00180 0.00472 0.00292 -1.19389 D40 1.07890 0.00004 -0.00020 0.00137 0.00117 1.08007 D41 -1.00769 0.00007 -0.00012 0.00170 0.00157 -1.00612 D42 -3.11848 0.00004 -0.00014 0.00115 0.00100 -3.11747 D43 -1.03962 0.00001 0.00038 0.00018 0.00056 -1.03905 D44 -3.12621 0.00004 0.00046 0.00050 0.00096 -3.12524 D45 1.04619 0.00000 0.00044 -0.00004 0.00039 1.04659 D46 -2.96507 -0.00005 0.00030 -0.00010 0.00020 -2.96487 D47 1.23152 -0.00002 0.00038 0.00022 0.00060 1.23212 D48 -0.87926 -0.00006 0.00036 -0.00033 0.00003 -0.87923 D49 1.08563 -0.00004 -0.00014 0.00060 0.00046 1.08609 D50 3.12659 -0.00003 -0.00034 0.00141 0.00107 3.12766 D51 -1.13853 -0.00002 -0.00063 0.00218 0.00156 -1.13697 D52 1.88671 0.00016 0.00514 0.01343 0.01857 1.90528 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.049513 0.001800 NO RMS Displacement 0.006942 0.001200 NO Predicted change in Energy=-9.696182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.259734 -1.532296 1.605137 2 6 0 1.315075 -0.446447 1.518407 3 1 0 0.587437 0.000234 2.194702 4 1 0 2.308145 -0.120473 1.821470 5 6 0 1.041625 0.006170 0.095614 6 6 0 -0.195415 -0.645756 -0.523163 7 1 0 0.046445 -1.693819 -0.714880 8 1 0 -0.400038 -0.185501 -1.490831 9 6 0 -1.466464 -0.633025 0.318145 10 1 0 -1.268904 -1.091046 1.290048 11 6 0 -2.599270 -1.382685 -0.363211 12 1 0 -2.328852 -2.429497 -0.498522 13 1 0 -2.811021 -0.960104 -1.345044 14 1 0 -3.502362 -1.338802 0.245233 15 6 0 1.071749 1.516121 -0.042132 16 1 0 0.272910 1.952215 0.552813 17 1 0 0.924278 1.809613 -1.080832 18 1 0 2.029074 1.901809 0.303715 19 8 0 2.116903 -0.553614 -0.771416 20 8 0 3.298694 -0.109326 -0.480308 21 8 0 -1.864072 0.676572 0.721987 22 8 0 -2.153589 1.452673 -0.439927 23 1 0 -3.110943 1.530528 -0.382249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090712 0.000000 3 H 1.774322 1.089199 0.000000 4 H 1.771782 1.088253 1.764853 0.000000 5 C 2.166358 1.517886 2.147672 2.144456 0.000000 6 C 2.726367 2.547413 2.901199 3.470021 1.529105 7 H 2.623098 2.855334 3.410009 3.744834 2.130082 8 H 3.762142 3.473502 3.820047 4.278997 2.152193 9 C 3.145981 3.035194 2.853244 4.095165 2.597808 10 H 2.586115 2.672939 2.335657 3.744289 2.822959 11 C 4.334592 4.442873 4.313987 5.518037 3.923717 12 H 4.255384 4.612883 4.654223 5.675887 4.200665 13 H 5.059844 5.048551 5.000157 6.077636 4.225170 14 H 4.956243 5.062111 4.724395 6.142544 4.741219 15 C 3.470112 2.519159 2.745159 2.771304 1.516520 16 H 3.771342 2.787841 2.570011 3.169811 2.141739 17 H 4.300618 3.463896 3.757185 3.750157 2.156433 18 H 3.752154 2.738536 3.044690 2.543833 2.147512 19 O 2.709347 2.428519 3.382879 2.635763 1.490410 20 O 3.245193 2.836064 3.810328 2.505892 2.332249 21 O 3.926476 3.464452 2.938745 4.387657 3.047106 22 O 4.974244 4.412863 4.069900 5.243642 3.548038 23 H 5.695034 5.206780 4.760304 6.078544 4.449252 6 7 8 9 10 6 C 0.000000 7 H 1.092561 0.000000 8 H 1.090910 1.753987 0.000000 9 C 1.524312 2.116912 2.147076 0.000000 10 H 2.153694 2.472492 3.050939 1.092433 0.000000 11 C 2.519358 2.687058 2.746161 1.519698 2.142006 12 H 2.780987 2.496010 3.120980 2.153594 2.472635 13 H 2.759655 3.016713 2.536554 2.163564 3.055975 14 H 3.465061 3.693493 3.737438 2.155996 2.478177 15 C 2.551629 3.436212 2.675892 3.345319 3.748424 16 H 2.850703 3.866769 3.033013 3.124734 3.490292 17 H 2.755639 3.630227 2.429484 3.693138 4.341076 18 H 3.481690 4.230473 3.671218 4.317914 4.561435 19 O 2.327431 2.364331 2.643493 3.746194 4.000270 20 O 3.535307 3.625296 3.835046 4.859889 4.996087 21 O 2.466448 3.366514 2.789826 1.426964 1.949716 22 O 2.871372 3.849177 2.619724 2.323134 3.200936 23 H 3.640930 4.525059 3.394513 2.806390 3.614185 11 12 13 14 15 11 C 0.000000 12 H 1.089610 0.000000 13 H 1.089684 1.763010 0.000000 14 H 1.089819 1.766328 1.774922 0.000000 15 C 4.688555 5.228793 4.785935 5.399598 0.000000 16 H 4.495561 5.203255 4.646945 5.017777 1.087328 17 H 4.808444 5.375127 4.657639 5.591611 1.089396 18 H 5.714390 6.196395 5.859648 6.411066 1.088501 19 O 4.805858 4.833026 4.977823 5.764221 2.430639 20 O 6.034992 6.087101 6.228982 6.949273 2.791659 21 O 2.441047 3.369470 2.801436 2.640649 3.147660 22 O 2.871196 3.886566 2.659501 3.175054 3.250397 23 H 2.957867 4.038190 2.687038 2.963106 4.196523 16 17 18 19 20 16 H 0.000000 17 H 1.764487 0.000000 18 H 1.774458 1.773709 0.000000 19 O 3.381283 2.665133 2.681926 0.000000 20 O 3.804295 3.111400 2.504255 1.295673 0.000000 21 O 2.494509 3.508395 4.102772 4.426259 5.358852 22 O 2.668890 3.164085 4.271931 4.729924 5.671760 23 H 3.535905 4.104744 5.198862 5.641407 6.616811 21 22 23 21 O 0.000000 22 O 1.426954 0.000000 23 H 1.871701 0.962245 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.245442 -1.501222 1.634790 2 6 0 1.302699 -0.417456 1.526036 3 1 0 0.571430 0.043908 2.188414 4 1 0 2.294275 -0.086432 1.828517 5 6 0 1.038689 0.006027 0.092530 6 6 0 -0.195299 -0.657114 -0.520395 7 1 0 0.046421 -1.709184 -0.688944 8 1 0 -0.393307 -0.216685 -1.498608 9 6 0 -1.471546 -0.625584 0.312507 10 1 0 -1.280623 -1.063684 1.294865 11 6 0 -2.601036 -1.387848 -0.360315 12 1 0 -2.331108 -2.437536 -0.472318 13 1 0 -2.806132 -0.985369 -1.351958 14 1 0 -3.507844 -1.330395 0.241436 15 6 0 1.071586 1.512780 -0.076130 16 1 0 0.269610 1.961963 0.504690 17 1 0 0.930958 1.784952 -1.121563 18 1 0 2.027226 1.904429 0.267669 19 8 0 2.118635 -0.572748 -0.756032 20 8 0 3.299153 -0.123896 -0.466763 21 8 0 -1.869999 0.692517 0.686766 22 8 0 -2.151291 1.444814 -0.492692 23 1 0 -3.108886 1.524933 -0.442618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3615899 0.7683618 0.7042926 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.8978637902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 604.8815001107 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002548 0.000207 0.000594 Ang= -0.30 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) = -537.185604523 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0058 = 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 0.000010294 0.000087844 -0.000016399 2 6 0.000137273 -0.000034602 -0.000071012 3 1 0.000112956 -0.000020684 -0.000070386 4 1 -0.000023404 0.000005144 -0.000043688 5 6 0.000085769 0.000161112 -0.000371872 6 6 -0.000097506 -0.000021251 0.000064372 7 1 -0.000017373 0.000100561 0.000029111 8 1 -0.000011512 -0.000056762 0.000141488 9 6 -0.000093428 -0.000120009 -0.000167967 10 1 -0.000057470 0.000012120 -0.000154771 11 6 -0.000049710 0.000003554 0.000044031 12 1 -0.000003755 0.000083621 0.000036583 13 1 0.000052829 -0.000025798 0.000148185 14 1 0.000062675 -0.000010408 -0.000071483 15 6 -0.000111974 0.000129121 0.000169656 16 1 0.000008455 -0.000087495 -0.000058874 17 1 0.000014658 -0.000050520 0.000084392 18 1 -0.000187630 -0.000067838 -0.000064647 19 8 -0.000111880 0.000154728 0.000319912 20 8 0.000210050 -0.000252411 0.000050913 21 8 -0.000016301 0.000005132 -0.000044072 22 8 -0.000255005 0.000074803 0.000033094 23 1 0.000341990 -0.000069964 0.000013435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371872 RMS 0.000118474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456668 RMS 0.000110436 Search for a local minimum. Step number 6 out of a maximum of 123 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= 1.21D-06 DEPred=-9.70D-06 R=-1.25D-01 Trust test=-1.25D-01 RLast= 5.47D-02 DXMaxT set to 2.49D-01 ITU= -1 1 0 0 1 0 Eigenvalues --- 0.00259 0.00382 0.00397 0.00411 0.00467 Eigenvalues --- 0.00498 0.00722 0.01306 0.03307 0.03827 Eigenvalues --- 0.04075 0.04723 0.04820 0.05552 0.05593 Eigenvalues --- 0.05686 0.05708 0.05780 0.05799 0.06348 Eigenvalues --- 0.07542 0.07919 0.08920 0.12605 0.14947 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16051 0.16177 0.16890 Eigenvalues --- 0.17182 0.19612 0.20822 0.22354 0.24829 Eigenvalues --- 0.27028 0.28593 0.29440 0.29647 0.29737 Eigenvalues --- 0.30704 0.31718 0.33911 0.33969 0.34091 Eigenvalues --- 0.34123 0.34159 0.34210 0.34251 0.34270 Eigenvalues --- 0.34341 0.34512 0.34887 0.35331 0.36944 Eigenvalues --- 0.42832 0.49261 0.58141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.47456457D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45414 0.53689 0.03972 -0.03075 Iteration 1 RMS(Cart)= 0.00506632 RMS(Int)= 0.00004618 Iteration 2 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06115 -0.00009 -0.00023 0.00020 -0.00003 2.06111 R2 2.05829 -0.00013 -0.00023 0.00013 -0.00009 2.05820 R3 2.05650 -0.00003 -0.00021 0.00023 0.00002 2.05652 R4 2.86839 -0.00016 -0.00008 -0.00010 -0.00017 2.86821 R5 2.88959 0.00010 0.00028 -0.00021 0.00007 2.88966 R6 2.86581 -0.00009 -0.00005 -0.00007 -0.00012 2.86569 R7 2.81647 -0.00011 0.00052 -0.00109 -0.00057 2.81590 R8 2.06464 -0.00011 -0.00025 0.00020 -0.00005 2.06459 R9 2.06152 -0.00015 -0.00022 0.00011 -0.00011 2.06141 R10 2.88053 -0.00007 0.00004 -0.00016 -0.00012 2.88042 R11 2.06440 -0.00015 -0.00018 0.00004 -0.00014 2.06426 R12 2.87181 -0.00014 -0.00007 -0.00009 -0.00016 2.87165 R13 2.69657 -0.00001 -0.00038 0.00054 0.00015 2.69673 R14 2.05907 -0.00009 -0.00023 0.00018 -0.00004 2.05902 R15 2.05920 -0.00015 -0.00030 0.00023 -0.00007 2.05913 R16 2.05946 -0.00009 -0.00027 0.00027 -0.00001 2.05945 R17 2.05475 -0.00007 -0.00021 0.00019 -0.00002 2.05473 R18 2.05866 -0.00010 -0.00022 0.00017 -0.00004 2.05862 R19 2.05697 -0.00021 -0.00033 0.00021 -0.00012 2.05685 R20 2.44847 0.00012 -0.00090 0.00122 0.00032 2.44879 R21 2.69655 -0.00005 -0.00024 0.00000 -0.00024 2.69632 R22 1.81838 -0.00035 -0.00064 0.00060 -0.00004 1.81834 A1 1.90181 0.00001 -0.00009 0.00027 0.00018 1.90199 A2 1.89902 0.00002 0.00005 -0.00006 0.00000 1.89901 A3 1.94148 0.00000 0.00021 -0.00027 -0.00006 1.94142 A4 1.89005 0.00001 -0.00028 0.00035 0.00007 1.89013 A5 1.91705 0.00002 0.00013 -0.00014 -0.00001 1.91704 A6 1.91359 -0.00006 -0.00004 -0.00013 -0.00017 1.91341 A7 1.98005 0.00022 0.00006 0.00021 0.00027 1.98033 A8 1.95893 -0.00001 0.00005 -0.00032 -0.00026 1.95866 A9 1.87898 -0.00030 -0.00054 -0.00021 -0.00075 1.87823 A10 1.98648 -0.00024 -0.00016 -0.00025 -0.00041 1.98606 A11 1.76004 0.00004 0.00017 0.00016 0.00033 1.76038 A12 1.88262 0.00029 0.00042 0.00048 0.00090 1.88352 A13 1.87643 -0.00003 -0.00023 0.00053 0.00031 1.87674 A14 1.90797 -0.00005 -0.00011 -0.00011 -0.00023 1.90774 A15 2.03496 0.00017 0.00109 -0.00119 -0.00010 2.03486 A16 1.86564 0.00003 -0.00022 0.00032 0.00010 1.86573 A17 1.86445 -0.00003 -0.00022 0.00050 0.00028 1.86473 A18 1.90672 -0.00009 -0.00041 0.00009 -0.00031 1.90641 A19 1.91424 0.00002 -0.00028 0.00035 0.00007 1.91431 A20 1.94979 0.00010 0.00033 -0.00025 0.00008 1.94988 A21 1.97818 -0.00011 0.00003 -0.00015 -0.00013 1.97805 A22 1.90378 -0.00007 -0.00019 -0.00009 -0.00028 1.90350 A23 1.75523 0.00002 -0.00009 0.00018 0.00009 1.75532 A24 1.95186 0.00004 0.00012 0.00002 0.00014 1.95200 A25 1.92261 -0.00003 0.00003 -0.00013 -0.00009 1.92252 A26 1.93641 -0.00006 -0.00018 0.00010 -0.00008 1.93633 A27 1.92572 0.00005 0.00011 0.00003 0.00013 1.92586 A28 1.88484 0.00004 0.00024 -0.00031 -0.00007 1.88476 A29 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A30 1.90329 0.00000 -0.00020 0.00031 0.00012 1.90340 A31 1.91244 -0.00009 0.00011 -0.00041 -0.00030 1.91214 A32 1.93067 -0.00003 0.00004 -0.00016 -0.00012 1.93055 A33 1.91921 0.00004 0.00014 -0.00007 0.00008 1.91928 A34 1.89040 0.00003 -0.00015 0.00022 0.00007 1.89048 A35 1.90729 0.00004 -0.00013 0.00033 0.00020 1.90749 A36 1.90344 0.00001 -0.00002 0.00010 0.00008 1.90352 A37 1.98074 0.00046 0.00156 -0.00133 0.00023 1.98097 A38 1.90206 0.00006 -0.00003 0.00058 0.00056 1.90262 A39 1.76915 -0.00009 0.00003 0.00018 0.00021 1.76936 D1 0.82941 0.00005 -0.00063 0.00045 -0.00018 0.82923 D2 3.11158 -0.00009 -0.00075 0.00000 -0.00075 3.11083 D3 -1.10244 0.00006 -0.00055 0.00027 -0.00028 -1.10272 D4 -1.27763 0.00002 -0.00074 0.00038 -0.00036 -1.27798 D5 1.00455 -0.00013 -0.00086 -0.00007 -0.00093 1.00361 D6 3.07371 0.00003 -0.00066 0.00020 -0.00046 3.07325 D7 2.93065 0.00004 -0.00046 0.00012 -0.00034 2.93031 D8 -1.07036 -0.00011 -0.00058 -0.00034 -0.00091 -1.07128 D9 0.99879 0.00005 -0.00038 -0.00006 -0.00044 0.99836 D10 -1.24360 0.00006 0.00102 0.00071 0.00173 -1.24188 D11 3.02041 0.00006 0.00146 0.00011 0.00157 3.02198 D12 0.84779 0.00011 0.00127 0.00099 0.00226 0.85005 D13 2.77118 0.00009 0.00103 0.00120 0.00223 2.77342 D14 0.75201 0.00009 0.00147 0.00060 0.00207 0.75409 D15 -1.42061 0.00014 0.00129 0.00148 0.00277 -1.41784 D16 0.76033 -0.00018 0.00051 0.00065 0.00116 0.76149 D17 -1.25884 -0.00017 0.00095 0.00005 0.00100 -1.25784 D18 2.85172 -0.00013 0.00077 0.00093 0.00170 2.85341 D19 -1.11008 -0.00012 -0.00122 0.00042 -0.00080 -1.11088 D20 3.09012 -0.00009 -0.00112 0.00050 -0.00062 3.08950 D21 0.98662 -0.00010 -0.00122 0.00053 -0.00070 0.98593 D22 1.16882 -0.00003 -0.00122 0.00020 -0.00103 1.16779 D23 -0.91417 0.00000 -0.00113 0.00028 -0.00085 -0.91502 D24 -3.01766 -0.00001 -0.00123 0.00031 -0.00093 -3.01859 D25 3.10609 0.00007 -0.00085 0.00055 -0.00030 3.10580 D26 1.02311 0.00010 -0.00076 0.00063 -0.00012 1.02299 D27 -1.08038 0.00009 -0.00086 0.00066 -0.00020 -1.08058 D28 -1.10366 0.00025 0.01516 0.00853 0.02370 -1.07996 D29 3.10104 0.00009 0.01523 0.00830 0.02353 3.12457 D30 1.01387 0.00022 0.01516 0.00831 0.02347 1.03734 D31 -0.96661 -0.00005 -0.00240 -0.00079 -0.00320 -0.96981 D32 -3.07967 -0.00003 -0.00219 -0.00076 -0.00295 -3.08262 D33 0.97937 -0.00007 -0.00266 -0.00044 -0.00311 0.97626 D34 1.13119 0.00000 -0.00216 -0.00049 -0.00265 1.12854 D35 -0.98187 0.00002 -0.00195 -0.00045 -0.00240 -0.98427 D36 3.07717 -0.00002 -0.00242 -0.00014 -0.00256 3.07461 D37 -3.13987 -0.00002 -0.00274 0.00019 -0.00254 3.14077 D38 1.03026 0.00000 -0.00253 0.00023 -0.00230 1.02796 D39 -1.19389 -0.00005 -0.00300 0.00054 -0.00245 -1.19635 D40 1.08007 0.00002 -0.00049 0.00098 0.00049 1.08056 D41 -1.00612 0.00003 -0.00069 0.00139 0.00070 -1.00542 D42 -3.11747 0.00003 -0.00040 0.00091 0.00051 -3.11696 D43 -1.03905 -0.00001 -0.00022 0.00076 0.00054 -1.03852 D44 -3.12524 0.00000 -0.00043 0.00117 0.00074 -3.12450 D45 1.04659 0.00000 -0.00013 0.00069 0.00056 1.04715 D46 -2.96487 -0.00001 -0.00007 0.00058 0.00051 -2.96436 D47 1.23212 -0.00001 -0.00028 0.00099 0.00071 1.23283 D48 -0.87923 -0.00001 0.00002 0.00051 0.00053 -0.87870 D49 1.08609 -0.00002 -0.00087 -0.00022 -0.00109 1.08500 D50 3.12766 -0.00003 -0.00124 0.00023 -0.00101 3.12666 D51 -1.13697 -0.00009 -0.00146 0.00024 -0.00122 -1.13819 D52 1.90528 -0.00003 -0.01143 0.01570 0.00427 1.90956 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.029533 0.001800 NO RMS Displacement 0.005064 0.001200 NO Predicted change in Energy=-8.035442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.264196 -1.530691 1.602954 2 6 0 1.317312 -0.444743 1.516290 3 1 0 0.589820 0.000602 2.193544 4 1 0 2.310231 -0.116901 1.817862 5 6 0 1.041146 0.007395 0.093967 6 6 0 -0.195243 -0.646899 -0.523699 7 1 0 0.047637 -1.694884 -0.714404 8 1 0 -0.400658 -0.187792 -1.491676 9 6 0 -1.466115 -0.634176 0.317765 10 1 0 -1.268827 -1.093316 1.289111 11 6 0 -2.599445 -1.382557 -0.363934 12 1 0 -2.329792 -2.429487 -0.499670 13 1 0 -2.810612 -0.959437 -1.345620 14 1 0 -3.502597 -1.338278 0.244389 15 6 0 1.067179 1.517420 -0.043118 16 1 0 0.267251 1.950803 0.552325 17 1 0 0.918457 1.810850 -1.081632 18 1 0 2.023516 1.905569 0.302508 19 8 0 2.116858 -0.550273 -0.773370 20 8 0 3.301521 -0.124954 -0.465339 21 8 0 -1.862703 0.675425 0.722887 22 8 0 -2.150561 1.453797 -0.437766 23 1 0 -3.107434 1.536069 -0.378617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090695 0.000000 3 H 1.774384 1.089151 0.000000 4 H 1.771772 1.088262 1.764868 0.000000 5 C 2.166218 1.517794 2.147549 2.144258 0.000000 6 C 2.726481 2.547595 2.901550 3.470044 1.529140 7 H 2.622427 2.854982 3.409516 3.744561 2.130324 8 H 3.761894 3.473514 3.820653 4.278666 2.152013 9 C 3.148023 3.036414 2.854533 4.096176 2.597702 10 H 2.589594 2.675887 2.338637 3.747348 2.824165 11 C 4.338008 4.444741 4.315696 5.519695 3.923715 12 H 4.259766 4.615698 4.656487 5.678804 4.201669 13 H 5.062062 5.049276 5.001030 6.077871 4.224123 14 H 4.960346 5.064352 4.726488 6.144636 4.741209 15 C 3.469776 2.518810 2.744315 2.771179 1.516458 16 H 3.770745 2.787561 2.569229 3.170292 2.141458 17 H 4.300283 3.463522 3.756565 3.749711 2.156278 18 H 3.751748 2.737875 3.043091 2.543402 2.147465 19 O 2.708351 2.427540 3.381995 2.634329 1.490108 20 O 3.225620 2.822446 3.799835 2.489122 2.332303 21 O 3.926698 3.463633 2.938212 4.386357 3.045348 22 O 4.973155 4.410094 4.067586 5.239620 3.544265 23 H 5.695857 5.205062 4.758504 6.075190 4.446448 6 7 8 9 10 6 C 0.000000 7 H 1.092534 0.000000 8 H 1.090850 1.753980 0.000000 9 C 1.524250 2.117054 2.146749 0.000000 10 H 2.153636 2.471646 3.050650 1.092358 0.000000 11 C 2.519307 2.688386 2.744801 1.519613 2.141672 12 H 2.781096 2.497582 3.119428 2.153434 2.471990 13 H 2.759237 3.018095 2.534689 2.163404 3.055623 14 H 3.465048 3.694673 3.736250 2.156016 2.478141 15 C 2.551263 3.436421 2.675932 3.343229 3.748026 16 H 2.849523 3.865730 3.032759 3.121168 3.488416 17 H 2.755385 3.630889 2.429561 3.690887 4.340370 18 H 3.481466 4.231013 3.671222 4.316024 4.561383 19 O 2.327549 2.365436 2.642961 3.746373 4.001448 20 O 3.535985 3.621392 3.842323 4.858283 4.990381 21 O 2.466361 3.366536 2.790521 1.427046 1.949806 22 O 2.871163 3.850038 2.620630 2.323558 3.201147 23 H 3.642425 4.528386 3.396651 2.808708 3.616000 11 12 13 14 15 11 C 0.000000 12 H 1.089587 0.000000 13 H 1.089647 1.762914 0.000000 14 H 1.089816 1.766305 1.774962 0.000000 15 C 4.685821 5.227421 4.782112 5.396344 0.000000 16 H 4.490964 5.199833 4.641652 5.012447 1.087317 17 H 4.805057 5.373105 4.652970 5.587580 1.089372 18 H 5.712065 6.195764 5.856055 6.408108 1.088438 19 O 4.806646 4.835189 4.977434 5.764986 2.431141 20 O 6.034339 6.084713 6.231327 6.947798 2.804986 21 O 2.441159 3.369465 2.801790 2.640684 3.143235 22 O 2.872603 3.887911 2.661497 3.176321 3.242475 23 H 2.962540 4.042897 2.692722 2.967517 4.188115 16 17 18 19 20 16 H 0.000000 17 H 1.764503 0.000000 18 H 1.774520 1.773689 0.000000 19 O 3.381404 2.665726 2.682795 0.000000 20 O 3.814604 3.131478 2.519110 1.295842 0.000000 21 O 2.488450 3.504329 4.097886 4.424706 5.359263 22 O 2.659532 3.156092 4.263217 4.726499 5.676127 23 H 3.525217 4.096039 5.189134 5.639316 6.621271 21 22 23 21 O 0.000000 22 O 1.426829 0.000000 23 H 1.871731 0.962224 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.253625 -1.492788 1.633854 2 6 0 1.306880 -0.409111 1.522393 3 1 0 0.575818 0.051474 2.185461 4 1 0 2.298156 -0.073995 1.821366 5 6 0 1.037851 0.009935 0.088614 6 6 0 -0.195188 -0.658945 -0.520061 7 1 0 0.048954 -1.710960 -0.685260 8 1 0 -0.395788 -0.222406 -1.499421 9 6 0 -1.470341 -0.627287 0.314398 10 1 0 -1.277885 -1.063784 1.297086 11 6 0 -2.599969 -1.391667 -0.355593 12 1 0 -2.329335 -2.441347 -0.465727 13 1 0 -2.806241 -0.991426 -1.347857 14 1 0 -3.506226 -1.333703 0.246934 15 6 0 1.064163 1.516400 -0.083190 16 1 0 0.261085 1.963108 0.497996 17 1 0 0.920660 1.785699 -1.128952 18 1 0 2.018615 1.912810 0.258243 19 8 0 2.118130 -0.567197 -0.760113 20 8 0 3.301088 -0.134405 -0.455959 21 8 0 -1.869356 0.691167 0.687126 22 8 0 -2.151504 1.442401 -0.492654 23 1 0 -3.108690 1.525638 -0.440298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3634125 0.7687658 0.7042838 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.9699248970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 604.9535607847 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001286 -0.000225 -0.000420 Ang= 0.16 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) = -537.185610372 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003841 0.000072608 -0.000011634 2 6 -0.000015005 0.000023163 0.000085527 3 1 0.000068129 -0.000035243 -0.000054226 4 1 -0.000121514 -0.000031524 -0.000032545 5 6 0.000130308 -0.000137513 -0.000016010 6 6 -0.000049926 0.000017843 0.000025978 7 1 -0.000028712 0.000103267 0.000037516 8 1 -0.000013767 -0.000049303 0.000077219 9 6 -0.000134511 -0.000042489 -0.000187227 10 1 -0.000017103 0.000046062 -0.000089257 11 6 -0.000055689 0.000008538 0.000007728 12 1 0.000002676 0.000061818 0.000033585 13 1 0.000023230 -0.000003162 0.000130340 14 1 0.000071998 -0.000003339 -0.000071441 15 6 0.000032007 0.000052349 -0.000015866 16 1 0.000096941 -0.000040767 -0.000070308 17 1 0.000006444 -0.000017542 0.000076154 18 1 -0.000065000 -0.000048453 -0.000021118 19 8 0.000048742 0.000187932 0.000181001 20 8 0.000015192 -0.000032088 -0.000147964 21 8 -0.000057949 -0.000068681 0.000124902 22 8 -0.000263034 0.000052999 -0.000095228 23 1 0.000330382 -0.000116476 0.000032875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330382 RMS 0.000089843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336534 RMS 0.000076464 Search for a local minimum. Step number 7 out of a maximum of 123 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= -5.85D-06 DEPred=-8.04D-06 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 4.1859D-01 1.2729D-01 Trust test= 7.28D-01 RLast= 4.24D-02 DXMaxT set to 2.49D-01 ITU= 1 -1 1 0 0 1 0 Eigenvalues --- 0.00259 0.00382 0.00404 0.00410 0.00489 Eigenvalues --- 0.00655 0.00795 0.01302 0.03296 0.03811 Eigenvalues --- 0.04089 0.04725 0.04830 0.05564 0.05591 Eigenvalues --- 0.05686 0.05709 0.05783 0.05799 0.06333 Eigenvalues --- 0.07550 0.08326 0.08944 0.12667 0.15091 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16031 0.16047 0.16116 0.17120 Eigenvalues --- 0.17524 0.19868 0.20675 0.22985 0.25126 Eigenvalues --- 0.27464 0.28877 0.29552 0.29693 0.30240 Eigenvalues --- 0.31208 0.33746 0.33911 0.33978 0.34091 Eigenvalues --- 0.34148 0.34182 0.34233 0.34258 0.34331 Eigenvalues --- 0.34491 0.34574 0.35042 0.36385 0.37638 Eigenvalues --- 0.42881 0.50607 0.56815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.19186138D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47315 0.22644 0.25533 0.04434 0.00073 Iteration 1 RMS(Cart)= 0.00183620 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 -0.00007 -0.00017 -0.00001 -0.00018 2.06093 R2 2.05820 -0.00009 -0.00013 -0.00008 -0.00021 2.05799 R3 2.05652 -0.00013 -0.00019 -0.00006 -0.00025 2.05627 R4 2.86821 -0.00003 -0.00007 -0.00012 -0.00019 2.86802 R5 2.88966 0.00014 0.00009 0.00015 0.00024 2.88990 R6 2.86569 -0.00005 -0.00008 -0.00012 -0.00021 2.86549 R7 2.81590 -0.00003 0.00056 -0.00051 0.00005 2.81594 R8 2.06459 -0.00011 -0.00017 -0.00007 -0.00024 2.06435 R9 2.06141 -0.00009 -0.00013 -0.00009 -0.00021 2.06119 R10 2.88042 0.00002 0.00002 -0.00005 -0.00003 2.88038 R11 2.06426 -0.00010 -0.00008 -0.00014 -0.00022 2.06404 R12 2.87165 -0.00011 -0.00006 -0.00023 -0.00029 2.87136 R13 2.69673 -0.00011 -0.00031 0.00014 -0.00017 2.69656 R14 2.05902 -0.00006 -0.00016 0.00000 -0.00017 2.05885 R15 2.05913 -0.00012 -0.00020 -0.00008 -0.00028 2.05885 R16 2.05945 -0.00010 -0.00021 -0.00002 -0.00022 2.05923 R17 2.05473 -0.00013 -0.00017 -0.00008 -0.00024 2.05449 R18 2.05862 -0.00008 -0.00015 -0.00003 -0.00019 2.05843 R19 2.05685 -0.00008 -0.00018 -0.00004 -0.00022 2.05663 R20 2.44879 -0.00003 -0.00077 0.00061 -0.00016 2.44862 R21 2.69632 0.00000 -0.00001 0.00008 0.00006 2.69638 R22 1.81834 -0.00034 -0.00045 -0.00004 -0.00049 1.81785 A1 1.90199 0.00000 -0.00013 0.00015 0.00002 1.90201 A2 1.89901 0.00001 0.00007 0.00000 0.00007 1.89908 A3 1.94142 -0.00001 0.00013 -0.00014 -0.00001 1.94141 A4 1.89013 -0.00001 -0.00020 0.00012 -0.00007 1.89006 A5 1.91704 0.00001 0.00006 -0.00003 0.00003 1.91707 A6 1.91341 0.00000 0.00006 -0.00010 -0.00004 1.91338 A7 1.98033 -0.00005 -0.00009 0.00013 0.00004 1.98036 A8 1.95866 0.00000 0.00017 -0.00017 0.00000 1.95867 A9 1.87823 0.00007 0.00008 0.00001 0.00008 1.87831 A10 1.98606 0.00005 0.00015 -0.00011 0.00005 1.98611 A11 1.76038 0.00001 -0.00005 0.00015 0.00010 1.76048 A12 1.88352 -0.00009 -0.00031 0.00002 -0.00029 1.88323 A13 1.87674 -0.00009 -0.00033 0.00003 -0.00030 1.87644 A14 1.90774 -0.00005 0.00008 -0.00002 0.00006 1.90780 A15 2.03486 0.00028 0.00074 0.00011 0.00085 2.03571 A16 1.86573 0.00004 -0.00017 0.00006 -0.00010 1.86563 A17 1.86473 -0.00009 -0.00030 -0.00003 -0.00034 1.86440 A18 1.90641 -0.00010 -0.00010 -0.00016 -0.00025 1.90616 A19 1.91431 -0.00003 -0.00028 0.00010 -0.00018 1.91414 A20 1.94988 0.00004 0.00018 0.00007 0.00024 1.95012 A21 1.97805 0.00005 0.00016 0.00006 0.00022 1.97828 A22 1.90350 0.00000 -0.00005 -0.00014 -0.00018 1.90332 A23 1.75532 0.00000 -0.00005 -0.00001 -0.00006 1.75526 A24 1.95200 -0.00007 -0.00001 -0.00010 -0.00010 1.95190 A25 1.92252 -0.00003 0.00004 -0.00013 -0.00009 1.92242 A26 1.93633 -0.00005 -0.00010 -0.00012 -0.00022 1.93611 A27 1.92586 0.00003 0.00001 0.00010 0.00011 1.92597 A28 1.88476 0.00005 0.00020 0.00005 0.00024 1.88501 A29 1.88985 0.00000 0.00002 0.00003 0.00005 1.88990 A30 1.90340 0.00000 -0.00015 0.00008 -0.00008 1.90332 A31 1.91214 0.00002 0.00019 -0.00017 0.00002 1.91216 A32 1.93055 0.00001 0.00007 -0.00006 0.00001 1.93056 A33 1.91928 -0.00004 0.00002 -0.00011 -0.00009 1.91919 A34 1.89048 -0.00001 -0.00011 0.00010 -0.00001 1.89046 A35 1.90749 0.00001 -0.00016 0.00019 0.00003 1.90752 A36 1.90352 0.00001 -0.00002 0.00007 0.00005 1.90356 A37 1.98097 0.00033 0.00081 0.00009 0.00090 1.98188 A38 1.90262 -0.00023 -0.00015 -0.00022 -0.00037 1.90225 A39 1.76936 -0.00017 -0.00003 -0.00054 -0.00057 1.76879 D1 0.82923 0.00000 -0.00037 0.00004 -0.00033 0.82890 D2 3.11083 0.00003 -0.00008 -0.00014 -0.00022 3.11061 D3 -1.10272 -0.00003 -0.00031 -0.00021 -0.00052 -1.10325 D4 -1.27798 0.00000 -0.00034 -0.00003 -0.00037 -1.27835 D5 1.00361 0.00003 -0.00004 -0.00021 -0.00026 1.00336 D6 3.07325 -0.00003 -0.00028 -0.00028 -0.00056 3.07269 D7 2.93031 0.00000 -0.00017 -0.00010 -0.00027 2.93004 D8 -1.07128 0.00003 0.00012 -0.00029 -0.00016 -1.07144 D9 0.99836 -0.00003 -0.00011 -0.00036 -0.00047 0.99789 D10 -1.24188 -0.00003 -0.00020 -0.00011 -0.00030 -1.24218 D11 3.02198 -0.00001 0.00014 -0.00019 -0.00005 3.02193 D12 0.85005 -0.00004 -0.00036 -0.00005 -0.00041 0.84964 D13 2.77342 -0.00004 -0.00050 0.00011 -0.00039 2.77303 D14 0.75409 -0.00001 -0.00016 0.00002 -0.00014 0.75395 D15 -1.41784 -0.00004 -0.00066 0.00016 -0.00050 -1.41834 D16 0.76149 0.00004 -0.00017 0.00004 -0.00013 0.76136 D17 -1.25784 0.00006 0.00016 -0.00004 0.00012 -1.25772 D18 2.85341 0.00003 -0.00034 0.00010 -0.00024 2.85318 D19 -1.11088 0.00002 -0.00035 0.00007 -0.00028 -1.11115 D20 3.08950 0.00002 -0.00038 0.00010 -0.00028 3.08922 D21 0.98593 0.00002 -0.00041 0.00013 -0.00028 0.98565 D22 1.16779 0.00000 -0.00018 0.00001 -0.00017 1.16762 D23 -0.91502 0.00000 -0.00021 0.00004 -0.00017 -0.91519 D24 -3.01859 0.00000 -0.00024 0.00007 -0.00018 -3.01876 D25 3.10580 -0.00001 -0.00035 0.00015 -0.00019 3.10560 D26 1.02299 -0.00002 -0.00038 0.00018 -0.00020 1.02279 D27 -1.08058 -0.00001 -0.00040 0.00021 -0.00020 -1.08078 D28 -1.07996 -0.00006 -0.00474 -0.00024 -0.00498 -1.08494 D29 3.12457 -0.00003 -0.00465 -0.00046 -0.00511 3.11946 D30 1.03734 -0.00006 -0.00467 -0.00042 -0.00510 1.03225 D31 -0.96981 0.00002 0.00024 -0.00019 0.00005 -0.96976 D32 -3.08262 0.00002 0.00038 -0.00013 0.00025 -3.08238 D33 0.97626 0.00004 0.00010 -0.00011 0.00000 0.97625 D34 1.12854 0.00002 0.00006 -0.00010 -0.00004 1.12849 D35 -0.98427 0.00001 0.00020 -0.00005 0.00015 -0.98412 D36 3.07461 0.00003 -0.00008 -0.00002 -0.00010 3.07451 D37 3.14077 -0.00003 -0.00035 -0.00012 -0.00047 3.14030 D38 1.02796 -0.00004 -0.00021 -0.00006 -0.00027 1.02768 D39 -1.19635 -0.00002 -0.00049 -0.00004 -0.00052 -1.19687 D40 1.08056 -0.00002 -0.00061 0.00016 -0.00045 1.08011 D41 -1.00542 -0.00003 -0.00081 0.00026 -0.00055 -1.00598 D42 -3.11696 -0.00002 -0.00055 0.00018 -0.00038 -3.11734 D43 -1.03852 -0.00001 -0.00033 0.00008 -0.00026 -1.03877 D44 -3.12450 -0.00002 -0.00054 0.00018 -0.00036 -3.12487 D45 1.04715 0.00000 -0.00028 0.00009 -0.00019 1.04696 D46 -2.96436 0.00003 -0.00024 0.00021 -0.00003 -2.96440 D47 1.23283 0.00002 -0.00045 0.00031 -0.00014 1.23270 D48 -0.87870 0.00003 -0.00019 0.00023 0.00004 -0.87866 D49 1.08500 0.00002 0.00019 -0.00027 -0.00008 1.08492 D50 3.12666 0.00001 -0.00010 -0.00013 -0.00023 3.12643 D51 -1.13819 -0.00002 -0.00018 -0.00033 -0.00051 -1.13871 D52 1.90956 -0.00008 -0.00706 -0.00082 -0.00788 1.90168 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.011975 0.001800 NO RMS Displacement 0.001836 0.001200 NO Predicted change in Energy=-1.490261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263380 -1.530568 1.603693 2 6 0 1.317465 -0.444779 1.516839 3 1 0 0.590651 0.001322 2.194145 4 1 0 2.310616 -0.117762 1.818063 5 6 0 1.041391 0.007325 0.094595 6 6 0 -0.195573 -0.646319 -0.522922 7 1 0 0.047011 -1.694225 -0.713696 8 1 0 -0.400875 -0.187233 -1.490804 9 6 0 -1.466814 -0.633843 0.317958 10 1 0 -1.269840 -1.093381 1.289051 11 6 0 -2.599918 -1.381933 -0.364090 12 1 0 -2.330067 -2.428658 -0.500305 13 1 0 -2.810973 -0.958160 -1.345354 14 1 0 -3.503072 -1.338085 0.244048 15 6 0 1.068465 1.517203 -0.042701 16 1 0 0.268873 1.951188 0.552518 17 1 0 0.920064 1.810559 -1.081179 18 1 0 2.024955 1.904619 0.302952 19 8 0 2.116762 -0.550828 -0.772896 20 8 0 3.301355 -0.122123 -0.469690 21 8 0 -1.863671 0.675412 0.723627 22 8 0 -2.150821 1.454079 -0.437043 23 1 0 -3.108226 1.529732 -0.382049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090599 0.000000 3 H 1.774228 1.089040 0.000000 4 H 1.771632 1.088130 1.764624 0.000000 5 C 2.166049 1.517693 2.147396 2.144044 0.000000 6 C 2.726340 2.547651 2.901730 3.469953 1.529267 7 H 2.622333 2.854900 3.409686 3.744189 2.130117 8 H 3.761676 3.473462 3.820671 4.278506 2.152086 9 C 3.148204 3.037312 2.855989 4.097028 2.598476 10 H 2.589853 2.677073 2.340726 3.748514 2.824902 11 C 4.338126 4.445451 4.317139 5.520260 3.924227 12 H 4.259839 4.616181 4.657838 5.678997 4.201743 13 H 5.062102 5.049723 5.001969 6.078170 4.224490 14 H 4.960318 5.065133 4.728156 6.145380 4.741794 15 C 3.469512 2.518639 2.744027 2.771010 1.516350 16 H 3.770495 2.787493 2.569135 3.170311 2.141280 17 H 4.299946 3.463261 3.756275 3.749356 2.156112 18 H 3.751325 2.737470 3.042430 2.543068 2.147216 19 O 2.708565 2.427552 3.381895 2.634046 1.490133 20 O 3.230476 2.825991 3.802522 2.493070 2.332941 21 O 3.926743 3.464627 2.939476 4.387664 3.046541 22 O 4.972876 4.410479 4.068086 5.240288 3.544850 23 H 5.693817 5.204922 4.759675 6.076067 4.445699 6 7 8 9 10 6 C 0.000000 7 H 1.092405 0.000000 8 H 1.090737 1.753717 0.000000 9 C 1.524233 2.116692 2.146464 0.000000 10 H 2.153406 2.471054 3.050213 1.092243 0.000000 11 C 2.519371 2.688119 2.744555 1.519458 2.141318 12 H 2.780882 2.497083 3.118791 2.153165 2.471606 13 H 2.759339 3.018088 2.534572 2.162996 3.055071 14 H 3.465016 3.694212 3.736014 2.155869 2.477748 15 C 2.551320 3.436113 2.676017 3.344355 3.749185 16 H 2.849443 3.865431 3.032585 3.122501 3.489917 17 H 2.755458 3.630534 2.429783 3.691866 4.341260 18 H 3.481394 4.230546 3.671248 4.316997 4.562464 19 O 2.327767 2.365318 2.643121 3.746847 4.001882 20 O 3.536400 3.622402 3.841018 4.859803 4.993229 21 O 2.466457 3.366272 2.790634 1.426959 1.949607 22 O 2.870896 3.849523 2.620425 2.323212 3.200794 23 H 3.638488 4.523208 3.392205 2.804514 3.612888 11 12 13 14 15 11 C 0.000000 12 H 1.089498 0.000000 13 H 1.089498 1.762879 0.000000 14 H 1.089698 1.766169 1.774695 0.000000 15 C 4.686717 5.227737 4.782715 5.397579 0.000000 16 H 4.492196 5.200574 4.642378 5.014185 1.087188 17 H 4.805882 5.373242 4.653626 5.588768 1.089274 18 H 5.712777 6.195864 5.856502 6.409188 1.088320 19 O 4.806758 4.834753 4.977569 5.765109 2.430815 20 O 6.035171 6.085553 6.231075 6.948973 2.802768 21 O 2.440872 3.369092 2.801182 2.640417 3.145362 22 O 2.872277 3.887387 2.660776 3.176264 3.243963 23 H 2.955756 4.035885 2.684385 2.961803 4.190474 16 17 18 19 20 16 H 0.000000 17 H 1.764311 0.000000 18 H 1.774338 1.773542 0.000000 19 O 3.381050 2.665196 2.682368 0.000000 20 O 3.813066 3.127256 2.516716 1.295756 0.000000 21 O 2.490910 3.506433 4.099919 4.425731 5.360743 22 O 2.661066 3.157899 4.264703 4.727019 5.675536 23 H 3.529284 4.098143 5.192237 5.637552 6.619595 21 22 23 21 O 0.000000 22 O 1.426862 0.000000 23 H 1.871176 0.961963 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.251778 -1.493305 1.635198 2 6 0 1.306406 -0.409813 1.523544 3 1 0 0.575911 0.051793 2.186344 4 1 0 2.297909 -0.075849 1.822572 5 6 0 1.038178 0.009245 0.089725 6 6 0 -0.195416 -0.658592 -0.519288 7 1 0 0.048147 -1.710616 -0.684430 8 1 0 -0.395370 -0.222036 -1.498647 9 6 0 -1.471256 -0.626746 0.314082 10 1 0 -1.279648 -1.063680 1.296614 11 6 0 -2.600643 -1.390491 -0.356689 12 1 0 -2.330112 -2.440069 -0.467165 13 1 0 -2.806278 -0.989549 -1.348639 14 1 0 -3.507122 -1.332643 0.245302 15 6 0 1.066099 1.515544 -0.082318 16 1 0 0.263277 1.963133 0.498299 17 1 0 0.923423 1.784785 -1.128105 18 1 0 2.020700 1.910917 0.259527 19 8 0 2.118263 -0.568759 -0.758700 20 8 0 3.301199 -0.133077 -0.458991 21 8 0 -1.870255 0.691518 0.687164 22 8 0 -2.150977 1.443104 -0.492772 23 1 0 -3.108665 1.519946 -0.444803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633089 0.7684768 0.7041603 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.9454790482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 604.9291126197 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000055 0.000130 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185611838 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000455 0.000012517 0.000000892 2 6 -0.000019594 -0.000007180 0.000026703 3 1 0.000007802 -0.000009412 -0.000008226 4 1 -0.000014653 -0.000002720 -0.000008483 5 6 0.000104522 -0.000033281 -0.000050847 6 6 -0.000008799 0.000005039 0.000003701 7 1 -0.000002884 0.000013310 0.000007723 8 1 0.000004192 -0.000004815 0.000012357 9 6 0.000012317 -0.000024571 -0.000005363 10 1 0.000007333 0.000002041 -0.000002968 11 6 -0.000007509 0.000001886 -0.000004234 12 1 -0.000003342 0.000011784 0.000002160 13 1 0.000000661 -0.000006135 0.000011986 14 1 0.000016830 -0.000001945 -0.000011508 15 6 -0.000014425 0.000036401 0.000004684 16 1 0.000007090 -0.000005288 -0.000010851 17 1 0.000001912 -0.000001468 0.000014221 18 1 -0.000016221 -0.000008522 -0.000005025 19 8 -0.000054326 0.000016687 0.000030373 20 8 -0.000015854 -0.000002923 0.000000973 21 8 0.000017607 -0.000011115 0.000007705 22 8 -0.000076337 0.000011293 0.000002850 23 1 0.000053225 0.000008417 -0.000018823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104522 RMS 0.000022561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073165 RMS 0.000012237 Search for a local minimum. Step number 8 out of a maximum of 123 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= -1.47D-06 DEPred=-1.49D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 4.1859D-01 3.6391D-02 Trust test= 9.84D-01 RLast= 1.21D-02 DXMaxT set to 2.49D-01 ITU= 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00259 0.00382 0.00404 0.00412 0.00491 Eigenvalues --- 0.00662 0.00799 0.01317 0.03287 0.03783 Eigenvalues --- 0.04096 0.04745 0.04855 0.05557 0.05593 Eigenvalues --- 0.05686 0.05709 0.05783 0.05801 0.06401 Eigenvalues --- 0.07568 0.08365 0.08958 0.12690 0.15759 Eigenvalues --- 0.15967 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16046 0.16077 0.16286 0.17125 Eigenvalues --- 0.17497 0.19930 0.20832 0.22565 0.25899 Eigenvalues --- 0.27500 0.28916 0.29557 0.29805 0.30817 Eigenvalues --- 0.31117 0.33734 0.33904 0.34041 0.34091 Eigenvalues --- 0.34111 0.34193 0.34234 0.34260 0.34336 Eigenvalues --- 0.34500 0.34671 0.34939 0.35931 0.37508 Eigenvalues --- 0.42883 0.51225 0.56501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.40893456D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89863 0.04915 0.02028 0.02468 0.00726 Iteration 1 RMS(Cart)= 0.00019993 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00001 0.00000 -0.00003 -0.00004 2.06090 R2 2.05799 -0.00001 0.00000 -0.00005 -0.00005 2.05794 R3 2.05627 -0.00002 0.00000 -0.00005 -0.00005 2.05622 R4 2.86802 0.00001 0.00001 0.00002 0.00003 2.86805 R5 2.88990 -0.00002 -0.00001 -0.00002 -0.00003 2.88986 R6 2.86549 0.00002 0.00001 0.00006 0.00007 2.86555 R7 2.81594 -0.00007 0.00005 -0.00032 -0.00027 2.81568 R8 2.06435 -0.00001 0.00000 -0.00005 -0.00005 2.06430 R9 2.06119 -0.00001 0.00000 -0.00005 -0.00004 2.06115 R10 2.88038 -0.00002 0.00000 -0.00008 -0.00007 2.88031 R11 2.06404 0.00000 0.00001 -0.00003 -0.00002 2.06402 R12 2.87136 -0.00001 0.00002 -0.00005 -0.00003 2.87133 R13 2.69656 0.00001 -0.00002 0.00002 0.00000 2.69656 R14 2.05885 -0.00001 0.00000 -0.00003 -0.00004 2.05882 R15 2.05885 -0.00001 0.00000 -0.00005 -0.00004 2.05881 R16 2.05923 -0.00002 0.00000 -0.00006 -0.00006 2.05917 R17 2.05449 -0.00001 0.00001 -0.00005 -0.00004 2.05444 R18 2.05843 -0.00001 0.00000 -0.00004 -0.00004 2.05839 R19 2.05663 -0.00002 0.00000 -0.00006 -0.00006 2.05657 R20 2.44862 -0.00002 -0.00007 0.00005 -0.00002 2.44860 R21 2.69638 0.00003 -0.00002 0.00003 0.00001 2.69639 R22 1.81785 -0.00005 0.00000 -0.00010 -0.00011 1.81774 A1 1.90201 0.00000 -0.00001 0.00001 -0.00001 1.90200 A2 1.89908 0.00000 0.00000 0.00000 0.00000 1.89909 A3 1.94141 0.00000 0.00001 0.00000 0.00001 1.94142 A4 1.89006 0.00000 -0.00001 0.00004 0.00002 1.89008 A5 1.91707 0.00000 0.00000 0.00002 0.00002 1.91709 A6 1.91338 -0.00001 0.00001 -0.00006 -0.00005 1.91333 A7 1.98036 -0.00001 -0.00001 -0.00014 -0.00015 1.98022 A8 1.95867 0.00000 0.00001 -0.00001 0.00001 1.95867 A9 1.87831 0.00001 0.00000 0.00016 0.00016 1.87847 A10 1.98611 0.00000 0.00000 -0.00011 -0.00010 1.98601 A11 1.76048 -0.00001 -0.00001 -0.00003 -0.00004 1.76045 A12 1.88323 0.00001 0.00000 0.00016 0.00016 1.88339 A13 1.87644 0.00000 0.00000 -0.00004 -0.00004 1.87640 A14 1.90780 0.00000 0.00000 0.00003 0.00003 1.90783 A15 2.03571 -0.00001 0.00000 0.00000 0.00000 2.03570 A16 1.86563 0.00000 -0.00001 0.00003 0.00003 1.86566 A17 1.86440 0.00000 0.00001 -0.00006 -0.00006 1.86434 A18 1.90616 0.00000 0.00001 0.00003 0.00004 1.90619 A19 1.91414 -0.00001 -0.00002 -0.00004 -0.00006 1.91408 A20 1.95012 0.00001 0.00000 0.00003 0.00003 1.95015 A21 1.97828 0.00000 -0.00001 -0.00001 -0.00001 1.97826 A22 1.90332 0.00000 0.00001 0.00003 0.00004 1.90336 A23 1.75526 0.00000 0.00000 0.00001 0.00001 1.75527 A24 1.95190 0.00000 0.00001 -0.00003 -0.00001 1.95189 A25 1.92242 0.00000 0.00001 -0.00002 0.00000 1.92242 A26 1.93611 0.00000 0.00001 0.00001 0.00002 1.93613 A27 1.92597 0.00000 -0.00001 0.00001 0.00000 1.92596 A28 1.88501 0.00000 0.00000 0.00001 0.00001 1.88502 A29 1.88990 0.00000 0.00000 -0.00001 -0.00001 1.88989 A30 1.90332 0.00000 -0.00001 0.00000 -0.00001 1.90331 A31 1.91216 0.00000 0.00002 -0.00001 0.00000 1.91217 A32 1.93056 0.00000 0.00001 0.00001 0.00001 1.93057 A33 1.91919 0.00000 0.00001 -0.00004 -0.00002 1.91917 A34 1.89046 0.00000 -0.00001 -0.00001 -0.00002 1.89045 A35 1.90752 0.00000 -0.00002 0.00004 0.00002 1.90754 A36 1.90356 0.00000 -0.00001 0.00001 0.00000 1.90356 A37 1.98188 -0.00001 0.00001 0.00001 0.00002 1.98189 A38 1.90225 0.00002 0.00004 0.00002 0.00006 1.90231 A39 1.76879 0.00004 0.00007 0.00013 0.00020 1.76899 D1 0.82890 0.00000 0.00000 0.00023 0.00023 0.82913 D2 3.11061 -0.00001 0.00000 -0.00005 -0.00005 3.11056 D3 -1.10325 0.00001 0.00001 0.00024 0.00025 -1.10299 D4 -1.27835 0.00000 0.00000 0.00021 0.00022 -1.27813 D5 1.00336 -0.00001 0.00001 -0.00007 -0.00006 1.00330 D6 3.07269 0.00001 0.00002 0.00023 0.00025 3.07293 D7 2.93004 0.00000 0.00001 0.00019 0.00021 2.93025 D8 -1.07144 -0.00001 0.00002 -0.00009 -0.00007 -1.07151 D9 0.99789 0.00001 0.00003 0.00021 0.00024 0.99813 D10 -1.24218 0.00000 0.00007 -0.00026 -0.00019 -1.24237 D11 3.02193 0.00000 0.00008 -0.00030 -0.00022 3.02170 D12 0.84964 -0.00001 0.00007 -0.00037 -0.00030 0.84934 D13 2.77303 0.00001 0.00006 -0.00003 0.00003 2.77306 D14 0.75395 0.00000 0.00007 -0.00006 0.00000 0.75395 D15 -1.41834 0.00000 0.00006 -0.00013 -0.00007 -1.41842 D16 0.76136 0.00000 0.00006 -0.00015 -0.00009 0.76126 D17 -1.25772 0.00000 0.00007 -0.00019 -0.00012 -1.25784 D18 2.85318 0.00000 0.00006 -0.00026 -0.00020 2.85298 D19 -1.11115 0.00001 -0.00002 0.00002 0.00000 -1.11115 D20 3.08922 0.00001 -0.00002 0.00003 0.00001 3.08923 D21 0.98565 0.00001 -0.00003 0.00004 0.00002 0.98566 D22 1.16762 0.00000 -0.00002 -0.00028 -0.00030 1.16732 D23 -0.91519 0.00000 -0.00002 -0.00027 -0.00029 -0.91548 D24 -3.01876 0.00000 -0.00003 -0.00025 -0.00028 -3.01904 D25 3.10560 -0.00001 -0.00003 -0.00027 -0.00030 3.10530 D26 1.02279 -0.00001 -0.00003 -0.00026 -0.00029 1.02250 D27 -1.08078 -0.00001 -0.00004 -0.00025 -0.00028 -1.08107 D28 -1.08494 -0.00001 0.00004 -0.00009 -0.00006 -1.08500 D29 3.11946 0.00000 0.00005 0.00001 0.00006 3.11952 D30 1.03225 0.00001 0.00005 0.00008 0.00013 1.03238 D31 -0.96976 0.00000 -0.00005 0.00021 0.00016 -0.96960 D32 -3.08238 0.00000 -0.00005 0.00018 0.00013 -3.08225 D33 0.97625 0.00000 -0.00006 0.00019 0.00013 0.97638 D34 1.12849 0.00000 -0.00005 0.00012 0.00006 1.12856 D35 -0.98412 0.00000 -0.00005 0.00008 0.00003 -0.98409 D36 3.07451 0.00000 -0.00006 0.00009 0.00003 3.07454 D37 3.14030 0.00000 -0.00005 0.00014 0.00008 3.14039 D38 1.02768 0.00000 -0.00005 0.00010 0.00005 1.02774 D39 -1.19687 0.00000 -0.00006 0.00012 0.00005 -1.19682 D40 1.08011 0.00000 -0.00002 0.00000 -0.00002 1.08010 D41 -1.00598 0.00000 -0.00003 -0.00001 -0.00004 -1.00601 D42 -3.11734 0.00000 -0.00002 -0.00002 -0.00004 -3.11738 D43 -1.03877 0.00000 0.00000 0.00001 0.00001 -1.03876 D44 -3.12487 0.00000 -0.00001 0.00000 -0.00001 -3.12488 D45 1.04696 0.00000 0.00000 -0.00001 -0.00001 1.04695 D46 -2.96440 0.00000 -0.00002 0.00000 -0.00002 -2.96441 D47 1.23270 0.00000 -0.00003 -0.00001 -0.00004 1.23266 D48 -0.87866 0.00000 -0.00002 -0.00002 -0.00004 -0.87870 D49 1.08492 0.00001 0.00001 0.00013 0.00014 1.08507 D50 3.12643 0.00000 -0.00001 0.00009 0.00008 3.12651 D51 -1.13871 0.00000 0.00001 0.00012 0.00012 -1.13858 D52 1.90168 0.00000 0.00010 0.00005 0.00015 1.90183 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-4.169317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5177 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5293 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5163 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4901 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5242 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5195 -DE/DX = 0.0 ! ! R13 R(9,21) 1.427 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0883 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4269 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.9774 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8095 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2344 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2922 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8398 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6284 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.4665 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2234 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6194 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7959 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.8682 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9009 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5123 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.309 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6374 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8928 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.8221 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2147 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6719 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.7335 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.347 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.0522 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.5692 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.8354 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1468 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9309 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3497 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.003 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2833 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0523 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5588 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.613 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9617 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3156 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.2929 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0661 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5531 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.9911 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3444 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 47.4928 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.2249 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.2113 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -73.2439 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.4882 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.052 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 167.879 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3889 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.1749 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -71.1716 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 173.1436 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 48.6807 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 158.8827 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 43.1979 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -81.2651 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 43.6226 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -72.0622 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 163.4749 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.6645 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.9992 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.4734 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.8998 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -52.4365 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.9623 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 177.9379 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.6015 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.9243 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.1626 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.7317 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 59.1434 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.5631 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.6071 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 55.9352 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.658 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.386 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 176.1563 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.926 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.882 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -68.5756 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.8859 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.6383 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.6104 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.5174 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.0416 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.9863 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -169.8474 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 70.6284 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -50.3437 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 62.1614 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 179.1312 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.243 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 108.9582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263380 -1.530568 1.603693 2 6 0 1.317465 -0.444779 1.516839 3 1 0 0.590651 0.001322 2.194145 4 1 0 2.310616 -0.117762 1.818063 5 6 0 1.041391 0.007325 0.094595 6 6 0 -0.195573 -0.646319 -0.522922 7 1 0 0.047011 -1.694225 -0.713696 8 1 0 -0.400875 -0.187233 -1.490804 9 6 0 -1.466814 -0.633843 0.317958 10 1 0 -1.269840 -1.093381 1.289051 11 6 0 -2.599918 -1.381933 -0.364090 12 1 0 -2.330067 -2.428658 -0.500305 13 1 0 -2.810973 -0.958160 -1.345354 14 1 0 -3.503072 -1.338085 0.244048 15 6 0 1.068465 1.517203 -0.042701 16 1 0 0.268873 1.951188 0.552518 17 1 0 0.920064 1.810559 -1.081179 18 1 0 2.024955 1.904619 0.302952 19 8 0 2.116762 -0.550828 -0.772896 20 8 0 3.301355 -0.122123 -0.469690 21 8 0 -1.863671 0.675412 0.723627 22 8 0 -2.150821 1.454079 -0.437043 23 1 0 -3.108226 1.529732 -0.382049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090599 0.000000 3 H 1.774228 1.089040 0.000000 4 H 1.771632 1.088130 1.764624 0.000000 5 C 2.166049 1.517693 2.147396 2.144044 0.000000 6 C 2.726340 2.547651 2.901730 3.469953 1.529267 7 H 2.622333 2.854900 3.409686 3.744189 2.130117 8 H 3.761676 3.473462 3.820671 4.278506 2.152086 9 C 3.148204 3.037312 2.855989 4.097028 2.598476 10 H 2.589853 2.677073 2.340726 3.748514 2.824902 11 C 4.338126 4.445451 4.317139 5.520260 3.924227 12 H 4.259839 4.616181 4.657838 5.678997 4.201743 13 H 5.062102 5.049723 5.001969 6.078170 4.224490 14 H 4.960318 5.065133 4.728156 6.145380 4.741794 15 C 3.469512 2.518639 2.744027 2.771010 1.516350 16 H 3.770495 2.787493 2.569135 3.170311 2.141280 17 H 4.299946 3.463261 3.756275 3.749356 2.156112 18 H 3.751325 2.737470 3.042430 2.543068 2.147216 19 O 2.708565 2.427552 3.381895 2.634046 1.490133 20 O 3.230476 2.825991 3.802522 2.493070 2.332941 21 O 3.926743 3.464627 2.939476 4.387664 3.046541 22 O 4.972876 4.410479 4.068086 5.240288 3.544850 23 H 5.693817 5.204922 4.759675 6.076067 4.445699 6 7 8 9 10 6 C 0.000000 7 H 1.092405 0.000000 8 H 1.090737 1.753717 0.000000 9 C 1.524233 2.116692 2.146464 0.000000 10 H 2.153406 2.471054 3.050213 1.092243 0.000000 11 C 2.519371 2.688119 2.744555 1.519458 2.141318 12 H 2.780882 2.497083 3.118791 2.153165 2.471606 13 H 2.759339 3.018088 2.534572 2.162996 3.055071 14 H 3.465016 3.694212 3.736014 2.155869 2.477748 15 C 2.551320 3.436113 2.676017 3.344355 3.749185 16 H 2.849443 3.865431 3.032585 3.122501 3.489917 17 H 2.755458 3.630534 2.429783 3.691866 4.341260 18 H 3.481394 4.230546 3.671248 4.316997 4.562464 19 O 2.327767 2.365318 2.643121 3.746847 4.001882 20 O 3.536400 3.622402 3.841018 4.859803 4.993229 21 O 2.466457 3.366272 2.790634 1.426959 1.949607 22 O 2.870896 3.849523 2.620425 2.323212 3.200794 23 H 3.638488 4.523208 3.392205 2.804514 3.612888 11 12 13 14 15 11 C 0.000000 12 H 1.089498 0.000000 13 H 1.089498 1.762879 0.000000 14 H 1.089698 1.766169 1.774695 0.000000 15 C 4.686717 5.227737 4.782715 5.397579 0.000000 16 H 4.492196 5.200574 4.642378 5.014185 1.087188 17 H 4.805882 5.373242 4.653626 5.588768 1.089274 18 H 5.712777 6.195864 5.856502 6.409188 1.088320 19 O 4.806758 4.834753 4.977569 5.765109 2.430815 20 O 6.035171 6.085553 6.231075 6.948973 2.802768 21 O 2.440872 3.369092 2.801182 2.640417 3.145362 22 O 2.872277 3.887387 2.660776 3.176264 3.243963 23 H 2.955756 4.035885 2.684385 2.961803 4.190474 16 17 18 19 20 16 H 0.000000 17 H 1.764311 0.000000 18 H 1.774338 1.773542 0.000000 19 O 3.381050 2.665196 2.682368 0.000000 20 O 3.813066 3.127256 2.516716 1.295756 0.000000 21 O 2.490910 3.506433 4.099919 4.425731 5.360743 22 O 2.661066 3.157899 4.264703 4.727019 5.675536 23 H 3.529284 4.098143 5.192237 5.637552 6.619595 21 22 23 21 O 0.000000 22 O 1.426862 0.000000 23 H 1.871176 0.961963 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.251778 -1.493305 1.635198 2 6 0 1.306406 -0.409813 1.523544 3 1 0 0.575911 0.051793 2.186344 4 1 0 2.297909 -0.075849 1.822572 5 6 0 1.038178 0.009245 0.089725 6 6 0 -0.195416 -0.658592 -0.519288 7 1 0 0.048147 -1.710616 -0.684430 8 1 0 -0.395370 -0.222036 -1.498647 9 6 0 -1.471256 -0.626746 0.314082 10 1 0 -1.279648 -1.063680 1.296614 11 6 0 -2.600643 -1.390491 -0.356689 12 1 0 -2.330112 -2.440069 -0.467165 13 1 0 -2.806278 -0.989549 -1.348639 14 1 0 -3.507122 -1.332643 0.245302 15 6 0 1.066099 1.515544 -0.082318 16 1 0 0.263277 1.963133 0.498299 17 1 0 0.923423 1.784785 -1.128105 18 1 0 2.020700 1.910917 0.259527 19 8 0 2.118263 -0.568759 -0.758700 20 8 0 3.301199 -0.133077 -0.458991 21 8 0 -1.870255 0.691518 0.687164 22 8 0 -2.150977 1.443104 -0.492772 23 1 0 -3.108665 1.519946 -0.444803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633089 0.7684768 0.7041603 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36147 -19.32283 -19.32011 -19.31227 -10.35980 Alpha occ. eigenvalues -- -10.35720 -10.29548 -10.28968 -10.28274 -10.27229 Alpha occ. eigenvalues -- -1.29813 -1.24621 -1.03204 -0.98766 -0.89056 Alpha occ. eigenvalues -- -0.86490 -0.80266 -0.79899 -0.71288 -0.67120 Alpha occ. eigenvalues -- -0.61925 -0.60386 -0.60036 -0.59012 -0.58261 Alpha occ. eigenvalues -- -0.55288 -0.53023 -0.52412 -0.51433 -0.48666 Alpha occ. eigenvalues -- -0.48364 -0.47844 -0.47067 -0.46072 -0.44462 Alpha occ. eigenvalues -- -0.42980 -0.42130 -0.39895 -0.36714 -0.35508 Alpha occ. eigenvalues -- -0.35416 Alpha virt. eigenvalues -- 0.02347 0.03375 0.03753 0.04099 0.05075 Alpha virt. eigenvalues -- 0.05351 0.05687 0.05897 0.06411 0.07505 Alpha virt. eigenvalues -- 0.07583 0.08154 0.09039 0.09385 0.10388 Alpha virt. eigenvalues -- 0.10591 0.11022 0.11494 0.11734 0.12290 Alpha virt. eigenvalues -- 0.12684 0.13562 0.13632 0.13991 0.14226 Alpha virt. eigenvalues -- 0.14408 0.14867 0.15161 0.15646 0.15931 Alpha virt. eigenvalues -- 0.16987 0.17313 0.17718 0.17760 0.18474 Alpha virt. eigenvalues -- 0.18680 0.19489 0.20058 0.20234 0.20760 Alpha virt. eigenvalues -- 0.21601 0.22114 0.22215 0.22546 0.23465 Alpha virt. eigenvalues -- 0.23683 0.24238 0.24572 0.24818 0.24980 Alpha virt. eigenvalues -- 0.25781 0.25991 0.26905 0.27385 0.27688 Alpha virt. eigenvalues -- 0.28081 0.28546 0.29012 0.29668 0.29992 Alpha virt. eigenvalues -- 0.30176 0.30897 0.31089 0.31200 0.32120 Alpha virt. eigenvalues -- 0.32375 0.32731 0.33071 0.33876 0.34770 Alpha virt. eigenvalues -- 0.35037 0.35784 0.35839 0.36632 0.36817 Alpha virt. eigenvalues -- 0.37138 0.37395 0.38021 0.38272 0.38365 Alpha virt. eigenvalues -- 0.39322 0.39467 0.40448 0.40685 0.41160 Alpha virt. eigenvalues -- 0.41208 0.41483 0.42287 0.42605 0.42890 Alpha virt. eigenvalues -- 0.43202 0.43874 0.44055 0.44477 0.44672 Alpha virt. eigenvalues -- 0.45020 0.45573 0.46531 0.46785 0.46918 Alpha virt. eigenvalues -- 0.47497 0.48279 0.48720 0.48826 0.49554 Alpha virt. eigenvalues -- 0.49664 0.50141 0.50617 0.51663 0.52331 Alpha virt. eigenvalues -- 0.52392 0.52653 0.53223 0.53634 0.53975 Alpha virt. eigenvalues -- 0.54279 0.55123 0.55747 0.56080 0.56473 Alpha virt. eigenvalues -- 0.57448 0.57653 0.58365 0.59002 0.59714 Alpha virt. eigenvalues -- 0.59948 0.60457 0.60733 0.61857 0.62233 Alpha virt. eigenvalues -- 0.62735 0.63199 0.64001 0.64444 0.64729 Alpha virt. eigenvalues -- 0.65580 0.65808 0.66813 0.67439 0.68777 Alpha virt. eigenvalues -- 0.68938 0.69561 0.70191 0.70537 0.71358 Alpha virt. eigenvalues -- 0.72129 0.72414 0.74088 0.74153 0.74475 Alpha virt. eigenvalues -- 0.75697 0.76126 0.76817 0.77127 0.77493 Alpha virt. eigenvalues -- 0.77639 0.78218 0.78815 0.79763 0.80222 Alpha virt. eigenvalues -- 0.80828 0.81696 0.81969 0.82409 0.83043 Alpha virt. eigenvalues -- 0.83586 0.84672 0.85020 0.85691 0.86677 Alpha virt. eigenvalues -- 0.87134 0.87266 0.87994 0.88474 0.88744 Alpha virt. eigenvalues -- 0.89784 0.89827 0.90586 0.91075 0.91970 Alpha virt. eigenvalues -- 0.92131 0.92731 0.92802 0.93723 0.94181 Alpha virt. eigenvalues -- 0.94367 0.94728 0.95830 0.96120 0.97236 Alpha virt. eigenvalues -- 0.97347 0.98304 0.98899 0.99260 0.99520 Alpha virt. eigenvalues -- 1.00645 1.01023 1.01514 1.02004 1.02412 Alpha virt. eigenvalues -- 1.03239 1.04233 1.04321 1.05016 1.05644 Alpha virt. eigenvalues -- 1.06775 1.06985 1.07824 1.08096 1.08386 Alpha virt. eigenvalues -- 1.09435 1.09665 1.10083 1.10973 1.11705 Alpha virt. eigenvalues -- 1.12210 1.12274 1.13473 1.14506 1.14917 Alpha virt. eigenvalues -- 1.15183 1.16039 1.16082 1.16795 1.17392 Alpha virt. eigenvalues -- 1.18241 1.18991 1.19473 1.20370 1.21136 Alpha virt. eigenvalues -- 1.22281 1.23505 1.23725 1.23752 1.24476 Alpha virt. eigenvalues -- 1.25377 1.26074 1.26720 1.27776 1.29174 Alpha virt. eigenvalues -- 1.29507 1.29788 1.30314 1.31349 1.32022 Alpha virt. eigenvalues -- 1.32961 1.34396 1.34765 1.35240 1.35853 Alpha virt. eigenvalues -- 1.36311 1.37164 1.37381 1.38466 1.39044 Alpha virt. eigenvalues -- 1.39345 1.40114 1.42019 1.42397 1.42616 Alpha virt. eigenvalues -- 1.42839 1.43540 1.43653 1.45210 1.45672 Alpha virt. eigenvalues -- 1.45786 1.47361 1.48110 1.48458 1.49178 Alpha virt. eigenvalues -- 1.51504 1.51855 1.52626 1.52967 1.53956 Alpha virt. eigenvalues -- 1.54212 1.55328 1.55593 1.56108 1.56886 Alpha virt. eigenvalues -- 1.57681 1.58676 1.59757 1.60086 1.60851 Alpha virt. eigenvalues -- 1.61071 1.61854 1.62203 1.62722 1.63268 Alpha virt. eigenvalues -- 1.63767 1.63994 1.64388 1.65794 1.66318 Alpha virt. eigenvalues -- 1.66639 1.67568 1.67735 1.68944 1.69024 Alpha virt. eigenvalues -- 1.69880 1.70224 1.71256 1.72401 1.72776 Alpha virt. eigenvalues -- 1.73364 1.73771 1.74219 1.75424 1.76300 Alpha virt. eigenvalues -- 1.76730 1.77482 1.79319 1.79805 1.80022 Alpha virt. eigenvalues -- 1.80832 1.80987 1.81760 1.82835 1.83138 Alpha virt. eigenvalues -- 1.84155 1.84739 1.85959 1.86589 1.86759 Alpha virt. eigenvalues -- 1.87493 1.88018 1.88679 1.89638 1.90657 Alpha virt. eigenvalues -- 1.90901 1.92684 1.93218 1.93703 1.94612 Alpha virt. eigenvalues -- 1.95875 1.96537 1.97251 1.98713 1.99767 Alpha virt. eigenvalues -- 2.00363 2.00733 2.01428 2.02338 2.03083 Alpha virt. eigenvalues -- 2.03807 2.05866 2.06072 2.06102 2.07191 Alpha virt. eigenvalues -- 2.08099 2.09731 2.10127 2.10767 2.10899 Alpha virt. eigenvalues -- 2.12329 2.13513 2.14399 2.15338 2.15657 Alpha virt. eigenvalues -- 2.17035 2.18820 2.19598 2.20456 2.21402 Alpha virt. eigenvalues -- 2.22078 2.22281 2.23438 2.23789 2.24621 Alpha virt. eigenvalues -- 2.25252 2.25626 2.26887 2.28496 2.29303 Alpha virt. eigenvalues -- 2.29751 2.30402 2.31465 2.32370 2.33021 Alpha virt. eigenvalues -- 2.33821 2.36188 2.37363 2.38054 2.38796 Alpha virt. eigenvalues -- 2.40166 2.41114 2.42146 2.43412 2.44338 Alpha virt. eigenvalues -- 2.46118 2.46868 2.48442 2.48649 2.51468 Alpha virt. eigenvalues -- 2.52605 2.53391 2.55018 2.56478 2.56986 Alpha virt. eigenvalues -- 2.57700 2.59281 2.60916 2.61704 2.64046 Alpha virt. eigenvalues -- 2.66285 2.67655 2.68219 2.71274 2.71788 Alpha virt. eigenvalues -- 2.72049 2.74104 2.76705 2.78213 2.80152 Alpha virt. eigenvalues -- 2.81581 2.82604 2.83599 2.85987 2.88136 Alpha virt. eigenvalues -- 2.91004 2.92621 2.93649 2.97114 2.98348 Alpha virt. eigenvalues -- 2.99202 3.00476 3.03973 3.04405 3.06597 Alpha virt. eigenvalues -- 3.07700 3.09335 3.11023 3.15046 3.15581 Alpha virt. eigenvalues -- 3.18937 3.19659 3.20811 3.21563 3.25161 Alpha virt. eigenvalues -- 3.26649 3.28584 3.29007 3.31065 3.32553 Alpha virt. eigenvalues -- 3.34164 3.34363 3.35076 3.37615 3.38220 Alpha virt. eigenvalues -- 3.40082 3.41099 3.42223 3.44665 3.46129 Alpha virt. eigenvalues -- 3.46830 3.47350 3.48199 3.49368 3.50914 Alpha virt. eigenvalues -- 3.52264 3.53520 3.55265 3.55988 3.56565 Alpha virt. eigenvalues -- 3.57487 3.58309 3.59633 3.60467 3.60802 Alpha virt. eigenvalues -- 3.62271 3.62673 3.64729 3.65599 3.65915 Alpha virt. eigenvalues -- 3.66659 3.68390 3.68890 3.69427 3.70536 Alpha virt. eigenvalues -- 3.72804 3.73360 3.74686 3.74993 3.76556 Alpha virt. eigenvalues -- 3.77435 3.78867 3.79884 3.80340 3.80715 Alpha virt. eigenvalues -- 3.81658 3.83045 3.84773 3.86299 3.87399 Alpha virt. eigenvalues -- 3.87907 3.88755 3.90083 3.92498 3.92979 Alpha virt. eigenvalues -- 3.94563 3.95667 3.96573 3.97168 3.98149 Alpha virt. eigenvalues -- 3.98812 4.00550 4.02028 4.02770 4.03950 Alpha virt. eigenvalues -- 4.04693 4.05612 4.07103 4.07401 4.08564 Alpha virt. eigenvalues -- 4.09552 4.09894 4.10948 4.11768 4.12584 Alpha virt. eigenvalues -- 4.14728 4.15924 4.17507 4.18325 4.19129 Alpha virt. eigenvalues -- 4.20775 4.21375 4.24089 4.25715 4.26554 Alpha virt. eigenvalues -- 4.28040 4.29032 4.29472 4.31262 4.32687 Alpha virt. eigenvalues -- 4.34858 4.37014 4.37814 4.38797 4.41093 Alpha virt. eigenvalues -- 4.41740 4.43215 4.43811 4.47302 4.47413 Alpha virt. eigenvalues -- 4.48234 4.50619 4.52737 4.52844 4.54302 Alpha virt. eigenvalues -- 4.55352 4.57025 4.57104 4.58401 4.58602 Alpha virt. eigenvalues -- 4.60693 4.60947 4.63203 4.63919 4.65895 Alpha virt. eigenvalues -- 4.66949 4.67467 4.69239 4.70572 4.71570 Alpha virt. eigenvalues -- 4.72434 4.72763 4.74103 4.76550 4.78445 Alpha virt. eigenvalues -- 4.78809 4.80687 4.81985 4.83505 4.84440 Alpha virt. eigenvalues -- 4.86381 4.88551 4.89074 4.90545 4.92386 Alpha virt. eigenvalues -- 4.93176 4.94432 4.97701 4.98322 5.00509 Alpha virt. eigenvalues -- 5.01988 5.02319 5.03577 5.06908 5.07481 Alpha virt. eigenvalues -- 5.08711 5.09384 5.11522 5.12796 5.13317 Alpha virt. eigenvalues -- 5.14481 5.15668 5.17282 5.18352 5.19212 Alpha virt. eigenvalues -- 5.21016 5.21356 5.22860 5.25487 5.25843 Alpha virt. eigenvalues -- 5.27768 5.28321 5.29397 5.30239 5.32152 Alpha virt. eigenvalues -- 5.33620 5.35209 5.36710 5.37250 5.39201 Alpha virt. eigenvalues -- 5.41964 5.42385 5.45486 5.47799 5.49723 Alpha virt. eigenvalues -- 5.51397 5.54061 5.54628 5.57420 5.58649 Alpha virt. eigenvalues -- 5.60286 5.62174 5.64078 5.65224 5.67910 Alpha virt. eigenvalues -- 5.70023 5.73157 5.79854 5.83384 5.85491 Alpha virt. eigenvalues -- 5.87829 5.88412 5.90138 5.92063 5.92754 Alpha virt. eigenvalues -- 5.94827 5.97058 5.98501 6.01191 6.03739 Alpha virt. eigenvalues -- 6.05984 6.06554 6.08726 6.11462 6.14771 Alpha virt. eigenvalues -- 6.15187 6.23173 6.26187 6.28200 6.30409 Alpha virt. eigenvalues -- 6.32053 6.35223 6.36283 6.41306 6.44044 Alpha virt. eigenvalues -- 6.48242 6.50383 6.53317 6.54182 6.57543 Alpha virt. eigenvalues -- 6.60689 6.63073 6.65886 6.66424 6.67633 Alpha virt. eigenvalues -- 6.69342 6.70063 6.72360 6.77045 6.78595 Alpha virt. eigenvalues -- 6.79077 6.81417 6.82123 6.83817 6.86636 Alpha virt. eigenvalues -- 6.92801 6.93971 6.94162 6.99215 7.01978 Alpha virt. eigenvalues -- 7.03581 7.04237 7.07878 7.12762 7.15467 Alpha virt. eigenvalues -- 7.18804 7.20777 7.22789 7.28927 7.31282 Alpha virt. eigenvalues -- 7.36410 7.38947 7.43121 7.52396 7.53812 Alpha virt. eigenvalues -- 7.61780 7.75715 7.86260 7.88335 8.02452 Alpha virt. eigenvalues -- 8.22355 8.36556 8.43172 13.80188 15.42409 Alpha virt. eigenvalues -- 15.56693 15.83069 17.63489 17.83742 17.99285 Alpha virt. eigenvalues -- 18.03915 19.01330 20.00393 Beta occ. eigenvalues -- -19.35237 -19.32283 -19.32011 -19.29556 -10.36014 Beta occ. eigenvalues -- -10.35722 -10.29548 -10.28968 -10.28254 -10.27211 Beta occ. eigenvalues -- -1.26932 -1.24620 -1.03187 -0.96727 -0.88108 Beta occ. eigenvalues -- -0.85333 -0.80154 -0.79802 -0.71093 -0.66308 Beta occ. eigenvalues -- -0.61787 -0.60212 -0.59666 -0.57385 -0.55155 Beta occ. eigenvalues -- -0.54809 -0.52396 -0.51729 -0.50104 -0.48526 Beta occ. eigenvalues -- -0.48102 -0.47397 -0.46159 -0.45624 -0.44292 Beta occ. eigenvalues -- -0.42133 -0.41749 -0.39872 -0.36638 -0.33675 Beta virt. eigenvalues -- -0.02101 0.02348 0.03385 0.03759 0.04115 Beta virt. eigenvalues -- 0.05115 0.05382 0.05694 0.05914 0.06397 Beta virt. eigenvalues -- 0.07557 0.07589 0.08198 0.09063 0.09421 Beta virt. eigenvalues -- 0.10415 0.10596 0.11037 0.11496 0.11754 Beta virt. eigenvalues -- 0.12333 0.12702 0.13649 0.13658 0.14178 Beta virt. eigenvalues -- 0.14225 0.14422 0.14870 0.15182 0.15735 Beta virt. eigenvalues -- 0.15951 0.17113 0.17328 0.17764 0.17793 Beta virt. eigenvalues -- 0.18529 0.18790 0.19609 0.20085 0.20394 Beta virt. eigenvalues -- 0.20785 0.21639 0.22111 0.22312 0.22612 Beta virt. eigenvalues -- 0.23538 0.23859 0.24416 0.24805 0.24915 Beta virt. eigenvalues -- 0.25117 0.25993 0.26169 0.26923 0.27458 Beta virt. eigenvalues -- 0.27867 0.28152 0.28613 0.29157 0.29753 Beta virt. eigenvalues -- 0.30060 0.30275 0.30965 0.31143 0.31271 Beta virt. eigenvalues -- 0.32221 0.32573 0.32795 0.33090 0.33928 Beta virt. eigenvalues -- 0.34799 0.35139 0.35851 0.35929 0.36719 Beta virt. eigenvalues -- 0.36849 0.37143 0.37408 0.38029 0.38280 Beta virt. eigenvalues -- 0.38376 0.39333 0.39480 0.40473 0.40704 Beta virt. eigenvalues -- 0.41177 0.41291 0.41476 0.42303 0.42671 Beta virt. eigenvalues -- 0.42931 0.43215 0.43884 0.44069 0.44488 Beta virt. eigenvalues -- 0.44733 0.45070 0.45591 0.46574 0.46799 Beta virt. eigenvalues -- 0.46969 0.47503 0.48299 0.48745 0.48829 Beta virt. eigenvalues -- 0.49566 0.49702 0.50152 0.50648 0.51695 Beta virt. eigenvalues -- 0.52346 0.52413 0.52658 0.53262 0.53658 Beta virt. eigenvalues -- 0.53998 0.54305 0.55141 0.55774 0.56097 Beta virt. eigenvalues -- 0.56502 0.57470 0.57675 0.58360 0.59021 Beta virt. eigenvalues -- 0.59768 0.59947 0.60468 0.60816 0.61892 Beta virt. eigenvalues -- 0.62255 0.62753 0.63284 0.64052 0.64477 Beta virt. eigenvalues -- 0.64734 0.65615 0.65848 0.66822 0.67486 Beta virt. eigenvalues -- 0.68906 0.69015 0.69743 0.70296 0.70667 Beta virt. eigenvalues -- 0.71400 0.72135 0.72447 0.74167 0.74194 Beta virt. eigenvalues -- 0.74610 0.75782 0.76145 0.76875 0.77163 Beta virt. eigenvalues -- 0.77548 0.77670 0.78251 0.78968 0.79871 Beta virt. eigenvalues -- 0.80353 0.81001 0.81876 0.82087 0.82464 Beta virt. eigenvalues -- 0.83093 0.83680 0.84702 0.85166 0.85732 Beta virt. eigenvalues -- 0.86751 0.87220 0.87295 0.88031 0.88568 Beta virt. eigenvalues -- 0.88827 0.89807 0.89907 0.90677 0.91112 Beta virt. eigenvalues -- 0.91997 0.92246 0.92806 0.92856 0.93817 Beta virt. eigenvalues -- 0.94233 0.94403 0.94774 0.95890 0.96129 Beta virt. eigenvalues -- 0.97286 0.97389 0.98363 0.98947 0.99317 Beta virt. eigenvalues -- 0.99589 1.00690 1.01061 1.01614 1.02037 Beta virt. eigenvalues -- 1.02517 1.03245 1.04269 1.04406 1.05101 Beta virt. eigenvalues -- 1.05695 1.06836 1.07043 1.07850 1.08207 Beta virt. eigenvalues -- 1.08460 1.09441 1.09761 1.10196 1.11055 Beta virt. eigenvalues -- 1.11718 1.12279 1.12311 1.13522 1.14561 Beta virt. eigenvalues -- 1.14947 1.15319 1.16062 1.16109 1.16816 Beta virt. eigenvalues -- 1.17401 1.18272 1.19052 1.19592 1.20409 Beta virt. eigenvalues -- 1.21153 1.22314 1.23523 1.23735 1.23780 Beta virt. eigenvalues -- 1.24512 1.25411 1.26130 1.26750 1.27862 Beta virt. eigenvalues -- 1.29197 1.29515 1.29829 1.30357 1.31385 Beta virt. eigenvalues -- 1.32067 1.32987 1.34520 1.34795 1.35275 Beta virt. eigenvalues -- 1.35890 1.36324 1.37185 1.37472 1.38502 Beta virt. eigenvalues -- 1.39125 1.39475 1.40142 1.42059 1.42535 Beta virt. eigenvalues -- 1.42716 1.43040 1.43607 1.43669 1.45450 Beta virt. eigenvalues -- 1.45773 1.45892 1.47398 1.48197 1.48492 Beta virt. eigenvalues -- 1.49205 1.51621 1.51901 1.52670 1.53017 Beta virt. eigenvalues -- 1.53976 1.54264 1.55537 1.55675 1.56126 Beta virt. eigenvalues -- 1.56965 1.57770 1.58742 1.59836 1.60104 Beta virt. eigenvalues -- 1.60904 1.61147 1.61934 1.62257 1.62758 Beta virt. eigenvalues -- 1.63550 1.63850 1.64099 1.64420 1.65837 Beta virt. eigenvalues -- 1.66426 1.66697 1.67648 1.67790 1.68996 Beta virt. eigenvalues -- 1.69121 1.69973 1.70254 1.71352 1.72458 Beta virt. eigenvalues -- 1.72869 1.73406 1.73879 1.74430 1.75447 Beta virt. eigenvalues -- 1.76423 1.76780 1.77556 1.79382 1.79871 Beta virt. eigenvalues -- 1.80035 1.80915 1.81052 1.81901 1.82898 Beta virt. eigenvalues -- 1.83202 1.84208 1.84775 1.86021 1.86682 Beta virt. eigenvalues -- 1.86799 1.87642 1.88138 1.88768 1.89745 Beta virt. eigenvalues -- 1.90750 1.90960 1.92801 1.93289 1.93834 Beta virt. eigenvalues -- 1.94680 1.95937 1.96699 1.97359 1.98782 Beta virt. eigenvalues -- 1.99880 2.00478 2.00852 2.01538 2.02388 Beta virt. eigenvalues -- 2.03335 2.03933 2.05955 2.06128 2.06213 Beta virt. eigenvalues -- 2.07430 2.08330 2.09798 2.10399 2.10904 Beta virt. eigenvalues -- 2.11107 2.12738 2.13868 2.14510 2.15426 Beta virt. eigenvalues -- 2.15828 2.17680 2.19278 2.19952 2.20732 Beta virt. eigenvalues -- 2.21948 2.22382 2.22572 2.23765 2.23981 Beta virt. eigenvalues -- 2.24945 2.25489 2.26016 2.27350 2.28729 Beta virt. eigenvalues -- 2.29402 2.30164 2.30462 2.31841 2.32492 Beta virt. eigenvalues -- 2.33205 2.34279 2.36297 2.37560 2.38204 Beta virt. eigenvalues -- 2.38932 2.40405 2.41383 2.42457 2.43518 Beta virt. eigenvalues -- 2.44499 2.46287 2.47047 2.48599 2.48735 Beta virt. eigenvalues -- 2.51557 2.52846 2.53716 2.55327 2.56664 Beta virt. eigenvalues -- 2.57076 2.57893 2.59491 2.61210 2.61966 Beta virt. eigenvalues -- 2.64539 2.66640 2.67780 2.68428 2.71525 Beta virt. eigenvalues -- 2.72113 2.72537 2.74223 2.76915 2.78374 Beta virt. eigenvalues -- 2.80493 2.81718 2.82716 2.83830 2.86043 Beta virt. eigenvalues -- 2.88217 2.91079 2.92738 2.93884 2.97201 Beta virt. eigenvalues -- 2.98654 2.99449 3.00707 3.04257 3.04522 Beta virt. eigenvalues -- 3.06740 3.07879 3.09387 3.11531 3.15228 Beta virt. eigenvalues -- 3.15733 3.19063 3.19777 3.21072 3.21642 Beta virt. eigenvalues -- 3.25282 3.27455 3.28688 3.29284 3.31140 Beta virt. eigenvalues -- 3.32744 3.34392 3.34517 3.35324 3.37831 Beta virt. eigenvalues -- 3.38514 3.40143 3.41212 3.42430 3.44790 Beta virt. eigenvalues -- 3.46183 3.46952 3.47490 3.48306 3.49483 Beta virt. eigenvalues -- 3.50958 3.52479 3.53575 3.55393 3.56098 Beta virt. eigenvalues -- 3.56595 3.57505 3.58389 3.59695 3.60508 Beta virt. eigenvalues -- 3.60856 3.62318 3.62769 3.64749 3.65666 Beta virt. eigenvalues -- 3.65993 3.66702 3.68445 3.68941 3.69470 Beta virt. eigenvalues -- 3.70550 3.72827 3.73394 3.74747 3.75077 Beta virt. eigenvalues -- 3.76606 3.77496 3.78925 3.79934 3.80404 Beta virt. eigenvalues -- 3.80781 3.81745 3.83071 3.84838 3.86351 Beta virt. eigenvalues -- 3.87438 3.87959 3.88797 3.90108 3.92542 Beta virt. eigenvalues -- 3.93063 3.94630 3.95749 3.96616 3.97215 Beta virt. eigenvalues -- 3.98186 3.98872 4.00673 4.02091 4.02861 Beta virt. eigenvalues -- 4.04001 4.04736 4.05673 4.07143 4.07467 Beta virt. eigenvalues -- 4.08650 4.09613 4.09945 4.10999 4.11847 Beta virt. eigenvalues -- 4.12648 4.14779 4.16036 4.17587 4.18399 Beta virt. eigenvalues -- 4.19250 4.20842 4.21497 4.24115 4.25758 Beta virt. eigenvalues -- 4.26644 4.28118 4.29123 4.29571 4.31306 Beta virt. eigenvalues -- 4.32774 4.34910 4.37110 4.37906 4.38908 Beta virt. eigenvalues -- 4.41368 4.42098 4.43337 4.44431 4.47338 Beta virt. eigenvalues -- 4.47593 4.48341 4.50671 4.52873 4.52948 Beta virt. eigenvalues -- 4.54458 4.55458 4.57099 4.57296 4.58609 Beta virt. eigenvalues -- 4.58919 4.60718 4.61016 4.63223 4.64132 Beta virt. eigenvalues -- 4.66042 4.67196 4.68258 4.69289 4.70764 Beta virt. eigenvalues -- 4.72236 4.72715 4.73374 4.74279 4.77124 Beta virt. eigenvalues -- 4.78548 4.78891 4.80824 4.82588 4.83731 Beta virt. eigenvalues -- 4.84660 4.86519 4.88645 4.89477 4.90586 Beta virt. eigenvalues -- 4.92608 4.93498 4.94648 4.98005 4.98612 Beta virt. eigenvalues -- 5.00574 5.02059 5.02409 5.03713 5.06926 Beta virt. eigenvalues -- 5.07535 5.08852 5.09424 5.11621 5.12835 Beta virt. eigenvalues -- 5.13410 5.14565 5.15700 5.17328 5.18492 Beta virt. eigenvalues -- 5.19250 5.21059 5.21423 5.22993 5.25516 Beta virt. eigenvalues -- 5.25875 5.27843 5.28407 5.29566 5.30271 Beta virt. eigenvalues -- 5.32198 5.33679 5.35232 5.36734 5.37287 Beta virt. eigenvalues -- 5.39235 5.41995 5.42422 5.45516 5.47818 Beta virt. eigenvalues -- 5.49807 5.51479 5.54092 5.54672 5.57504 Beta virt. eigenvalues -- 5.58688 5.60312 5.62221 5.64142 5.65278 Beta virt. eigenvalues -- 5.67976 5.70071 5.73359 5.80697 5.83502 Beta virt. eigenvalues -- 5.85551 5.88035 5.88483 5.90189 5.92251 Beta virt. eigenvalues -- 5.92863 5.95067 5.97167 5.98700 6.01726 Beta virt. eigenvalues -- 6.04875 6.06294 6.07442 6.09423 6.11639 Beta virt. eigenvalues -- 6.15238 6.15594 6.23265 6.28053 6.29398 Beta virt. eigenvalues -- 6.33144 6.34328 6.35786 6.37794 6.41398 Beta virt. eigenvalues -- 6.44342 6.48710 6.51484 6.54380 6.55740 Beta virt. eigenvalues -- 6.57792 6.61258 6.64030 6.67290 6.68000 Beta virt. eigenvalues -- 6.68543 6.69938 6.70774 6.72676 6.77289 Beta virt. eigenvalues -- 6.79211 6.79918 6.81535 6.84062 6.87557 Beta virt. eigenvalues -- 6.90675 6.93284 6.94010 6.95563 7.01956 Beta virt. eigenvalues -- 7.03440 7.04109 7.04358 7.09993 7.12809 Beta virt. eigenvalues -- 7.15514 7.19024 7.22539 7.26401 7.29906 Beta virt. eigenvalues -- 7.31447 7.37771 7.40518 7.44555 7.52455 Beta virt. eigenvalues -- 7.56748 7.61919 7.75744 7.86732 7.88997 Beta virt. eigenvalues -- 8.03703 8.22363 8.36564 8.44189 13.82982 Beta virt. eigenvalues -- 15.42413 15.57868 15.83293 17.63494 17.83752 Beta virt. eigenvalues -- 17.99298 18.03924 19.01341 20.00418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.453184 0.483789 -0.012556 -0.029781 -0.141312 -0.044503 2 C 0.483789 6.958158 0.265541 0.586509 -0.867312 -0.033258 3 H -0.012556 0.265541 0.460499 -0.066172 0.087774 0.011602 4 H -0.029781 0.586509 -0.066172 0.546699 -0.193373 0.031555 5 C -0.141312 -0.867312 0.087774 -0.193373 8.082612 -0.683865 6 C -0.044503 -0.033258 0.011602 0.031555 -0.683865 6.827316 7 H -0.038345 -0.069965 0.008106 -0.004632 -0.239996 0.313249 8 H 0.007864 0.074981 0.009745 0.008436 -0.170504 0.400573 9 C 0.000163 -0.025834 0.001767 -0.000689 0.122376 -0.118033 10 H -0.020261 -0.039384 -0.056286 0.013459 0.022952 -0.105384 11 C 0.009531 0.009121 0.001986 -0.002544 -0.005899 0.091028 12 H 0.002365 0.002261 0.000184 -0.000426 0.001731 -0.009781 13 H 0.000493 0.001791 -0.000559 -0.000168 -0.003134 -0.034899 14 H -0.000207 0.000805 0.000553 0.000019 -0.000004 0.000986 15 C 0.021155 -0.116867 -0.010496 -0.091854 -0.667559 -0.202994 16 H -0.005103 -0.016612 -0.008937 0.008619 0.056130 0.014740 17 H 0.001231 -0.005490 -0.002210 -0.007248 -0.112128 -0.057835 18 H 0.002932 -0.039878 0.003533 -0.027593 -0.183209 -0.007884 19 O 0.032387 0.132561 -0.007427 0.021240 -0.562691 -0.009902 20 O 0.007868 0.072382 0.001943 -0.011061 -0.226693 -0.017057 21 O -0.000019 0.007386 -0.004189 0.003119 -0.072492 0.044374 22 O -0.000870 0.003170 0.005174 -0.000507 -0.008476 -0.022902 23 H 0.000024 -0.002201 -0.000705 -0.000097 -0.000298 0.013540 7 8 9 10 11 12 1 H -0.038345 0.007864 0.000163 -0.020261 0.009531 0.002365 2 C -0.069965 0.074981 -0.025834 -0.039384 0.009121 0.002261 3 H 0.008106 0.009745 0.001767 -0.056286 0.001986 0.000184 4 H -0.004632 0.008436 -0.000689 0.013459 -0.002544 -0.000426 5 C -0.239996 -0.170504 0.122376 0.022952 -0.005899 0.001731 6 C 0.313249 0.400573 -0.118033 -0.105384 0.091028 -0.009781 7 H 0.834642 -0.184906 -0.044518 0.033526 -0.037966 -0.014330 8 H -0.184906 0.875369 -0.024616 -0.003838 -0.052603 -0.009609 9 C -0.044518 -0.024616 6.093222 0.179712 -0.507242 -0.031579 10 H 0.033526 -0.003838 0.179712 0.883185 -0.269135 -0.010866 11 C -0.037966 -0.052603 -0.507242 -0.269135 6.768504 0.476133 12 H -0.014330 -0.009609 -0.031579 -0.010866 0.476133 0.388178 13 H -0.003133 -0.018549 -0.052288 0.006755 0.395496 0.002876 14 H 0.005015 -0.001978 -0.012390 -0.031838 0.440427 -0.000930 15 C 0.035242 -0.140334 -0.018424 0.004670 0.002846 0.002130 16 H 0.003381 0.008655 -0.019928 0.014016 -0.004323 -0.000342 17 H 0.009110 -0.056762 0.010179 -0.001413 -0.000216 -0.000001 18 H 0.000855 -0.005905 0.000379 0.000251 0.001674 0.000257 19 O 0.041072 -0.008344 -0.021391 0.004997 -0.001155 0.000633 20 O -0.004198 -0.001764 -0.000249 -0.000208 -0.000715 -0.000133 21 O -0.015284 0.012584 -0.304327 0.031142 0.060614 -0.000535 22 O 0.032627 -0.039737 -0.122216 0.011827 -0.016286 -0.005151 23 H -0.001291 0.002224 0.027398 0.003730 -0.019094 0.000730 13 14 15 16 17 18 1 H 0.000493 -0.000207 0.021155 -0.005103 0.001231 0.002932 2 C 0.001791 0.000805 -0.116867 -0.016612 -0.005490 -0.039878 3 H -0.000559 0.000553 -0.010496 -0.008937 -0.002210 0.003533 4 H -0.000168 0.000019 -0.091854 0.008619 -0.007248 -0.027593 5 C -0.003134 -0.000004 -0.667559 0.056130 -0.112128 -0.183209 6 C -0.034899 0.000986 -0.202994 0.014740 -0.057835 -0.007884 7 H -0.003133 0.005015 0.035242 0.003381 0.009110 0.000855 8 H -0.018549 -0.001978 -0.140334 0.008655 -0.056762 -0.005905 9 C -0.052288 -0.012390 -0.018424 -0.019928 0.010179 0.000379 10 H 0.006755 -0.031838 0.004670 0.014016 -0.001413 0.000251 11 C 0.395496 0.440427 0.002846 -0.004323 -0.000216 0.001674 12 H 0.002876 -0.000930 0.002130 -0.000342 -0.000001 0.000257 13 H 0.412116 -0.019981 0.003515 0.000358 0.000981 0.000005 14 H -0.019981 0.380705 -0.000324 -0.000175 0.000031 0.000013 15 C 0.003515 -0.000324 7.031508 0.260235 0.526643 0.572053 16 H 0.000358 -0.000175 0.260235 0.392626 -0.010355 -0.046511 17 H 0.000981 0.000031 0.526643 -0.010355 0.422407 -0.005030 18 H 0.000005 0.000013 0.572053 -0.046511 -0.005030 0.471880 19 O 0.001261 -0.000101 0.127308 -0.001009 0.028390 0.016217 20 O -0.000167 0.000005 0.060761 -0.000198 0.008610 0.010240 21 O 0.003487 -0.018533 -0.001607 0.018142 -0.008113 -0.000905 22 O 0.025610 0.002464 0.007613 -0.019068 0.001552 0.008832 23 H 0.002285 -0.001782 0.002406 -0.001108 -0.000153 -0.000416 19 20 21 22 23 1 H 0.032387 0.007868 -0.000019 -0.000870 0.000024 2 C 0.132561 0.072382 0.007386 0.003170 -0.002201 3 H -0.007427 0.001943 -0.004189 0.005174 -0.000705 4 H 0.021240 -0.011061 0.003119 -0.000507 -0.000097 5 C -0.562691 -0.226693 -0.072492 -0.008476 -0.000298 6 C -0.009902 -0.017057 0.044374 -0.022902 0.013540 7 H 0.041072 -0.004198 -0.015284 0.032627 -0.001291 8 H -0.008344 -0.001764 0.012584 -0.039737 0.002224 9 C -0.021391 -0.000249 -0.304327 -0.122216 0.027398 10 H 0.004997 -0.000208 0.031142 0.011827 0.003730 11 C -0.001155 -0.000715 0.060614 -0.016286 -0.019094 12 H 0.000633 -0.000133 -0.000535 -0.005151 0.000730 13 H 0.001261 -0.000167 0.003487 0.025610 0.002285 14 H -0.000101 0.000005 -0.018533 0.002464 -0.001782 15 C 0.127308 0.060761 -0.001607 0.007613 0.002406 16 H -0.001009 -0.000198 0.018142 -0.019068 -0.001108 17 H 0.028390 0.008610 -0.008113 0.001552 -0.000153 18 H 0.016217 0.010240 -0.000905 0.008832 -0.000416 19 O 8.828494 -0.305813 -0.000405 0.002430 -0.000072 20 O -0.305813 8.852180 0.000383 -0.000188 0.000037 21 O -0.000405 0.000383 8.950357 -0.192212 0.023408 22 O 0.002430 -0.000188 -0.192212 8.537498 0.077483 23 H -0.000072 0.000037 0.023408 0.077483 0.756847 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005253 -0.010518 -0.004416 0.000539 0.001349 0.004355 2 C -0.010518 -0.078296 0.021776 -0.021977 0.071502 -0.001326 3 H -0.004416 0.021776 -0.004421 0.008425 -0.010859 0.000557 4 H 0.000539 -0.021977 0.008425 -0.015871 0.016109 -0.002085 5 C 0.001349 0.071502 -0.010859 0.016109 -0.090015 -0.047262 6 C 0.004355 -0.001326 0.000557 -0.002085 -0.047262 0.074185 7 H -0.000448 0.008458 -0.000673 0.001000 -0.002933 -0.006614 8 H -0.002008 -0.009461 0.002331 -0.001009 -0.045857 0.010371 9 C 0.000598 0.004157 0.000663 -0.000107 -0.005765 -0.013050 10 H 0.003492 0.000596 -0.002780 -0.000346 -0.010170 -0.004865 11 C 0.000070 -0.001477 -0.000468 0.000041 0.005485 0.003896 12 H 0.000216 -0.000371 -0.000337 0.000051 -0.000371 -0.004435 13 H -0.000049 -0.000239 -0.000003 0.000008 0.000425 0.000097 14 H 0.000018 0.000001 0.000023 -0.000013 0.000221 0.001450 15 C 0.002579 0.042837 -0.009846 0.012299 0.075906 -0.024004 16 H -0.000303 -0.007377 0.000477 -0.001442 -0.006803 -0.001091 17 H 0.000005 0.005081 -0.000142 0.000797 0.002993 0.004296 18 H 0.000502 0.007648 -0.001413 0.002615 0.010251 -0.003925 19 O 0.005419 -0.031070 -0.001671 -0.005139 0.019159 0.042729 20 O -0.005434 -0.001805 0.002338 0.002474 0.007136 -0.010903 21 O -0.000497 -0.000958 0.001129 -0.000143 -0.003562 0.001178 22 O 0.000087 0.000917 -0.000120 0.000095 0.001237 0.000400 23 H -0.000002 -0.000077 -0.000022 -0.000002 -0.000005 -0.000158 7 8 9 10 11 12 1 H -0.000448 -0.002008 0.000598 0.003492 0.000070 0.000216 2 C 0.008458 -0.009461 0.004157 0.000596 -0.001477 -0.000371 3 H -0.000673 0.002331 0.000663 -0.002780 -0.000468 -0.000337 4 H 0.001000 -0.001009 -0.000107 -0.000346 0.000041 0.000051 5 C -0.002933 -0.045857 -0.005765 -0.010170 0.005485 -0.000371 6 C -0.006614 0.010371 -0.013050 -0.004865 0.003896 -0.004435 7 H 0.007531 -0.005478 0.002029 0.001856 -0.000903 0.001744 8 H -0.005478 0.043666 0.009786 -0.007727 -0.008170 -0.005849 9 C 0.002029 0.009786 0.006261 -0.006300 -0.002287 0.002394 10 H 0.001856 -0.007727 -0.006300 0.022618 0.001401 0.004437 11 C -0.000903 -0.008170 -0.002287 0.001401 0.002819 -0.000376 12 H 0.001744 -0.005849 0.002394 0.004437 -0.000376 0.004945 13 H -0.000491 -0.001119 -0.000658 0.000731 0.000835 0.000675 14 H -0.000300 0.001051 0.000228 -0.001787 -0.000513 -0.001933 15 C -0.005585 0.010435 -0.002613 0.001373 0.000723 -0.000019 16 H 0.000359 -0.003328 0.000180 0.000855 0.000111 0.000060 17 H -0.000229 0.003800 -0.000239 -0.000234 -0.000240 -0.000049 18 H -0.000474 0.001050 -0.000077 -0.000116 0.000121 -0.000014 19 O -0.002537 0.003684 0.002489 0.001971 -0.000055 0.000323 20 O 0.001544 0.000235 -0.000282 -0.000162 -0.000122 -0.000058 21 O -0.000627 0.004877 0.002694 -0.005033 -0.001743 -0.001267 22 O -0.000056 -0.000310 -0.002261 0.000494 0.000972 0.000288 23 H 0.000018 -0.000182 0.000315 0.000161 -0.000061 0.000031 13 14 15 16 17 18 1 H -0.000049 0.000018 0.002579 -0.000303 0.000005 0.000502 2 C -0.000239 0.000001 0.042837 -0.007377 0.005081 0.007648 3 H -0.000003 0.000023 -0.009846 0.000477 -0.000142 -0.001413 4 H 0.000008 -0.000013 0.012299 -0.001442 0.000797 0.002615 5 C 0.000425 0.000221 0.075906 -0.006803 0.002993 0.010251 6 C 0.000097 0.001450 -0.024004 -0.001091 0.004296 -0.003925 7 H -0.000491 -0.000300 -0.005585 0.000359 -0.000229 -0.000474 8 H -0.001119 0.001051 0.010435 -0.003328 0.003800 0.001050 9 C -0.000658 0.000228 -0.002613 0.000180 -0.000239 -0.000077 10 H 0.000731 -0.001787 0.001373 0.000855 -0.000234 -0.000116 11 C 0.000835 -0.000513 0.000723 0.000111 -0.000240 0.000121 12 H 0.000675 -0.001933 -0.000019 0.000060 -0.000049 -0.000014 13 H 0.000885 -0.000782 -0.000121 -0.000008 0.000023 -0.000015 14 H -0.000782 0.001963 -0.000068 -0.000018 -0.000015 0.000008 15 C -0.000121 -0.000068 -0.064289 0.018026 -0.015532 -0.013087 16 H -0.000008 -0.000018 0.018026 -0.006399 0.001750 0.004596 17 H 0.000023 -0.000015 -0.015532 0.001750 0.001345 -0.002364 18 H -0.000015 0.000008 -0.013087 0.004596 -0.002364 -0.006138 19 O -0.000004 -0.000015 -0.033968 0.000376 0.002193 -0.004066 20 O -0.000037 -0.000006 0.003044 0.001745 -0.004852 0.000986 21 O -0.000323 0.000736 0.001108 -0.000839 0.000782 0.000060 22 O 0.000233 -0.000243 -0.001282 0.000437 -0.000375 -0.000154 23 H 0.000001 -0.000041 0.000083 -0.000022 0.000019 0.000009 19 20 21 22 23 1 H 0.005419 -0.005434 -0.000497 0.000087 -0.000002 2 C -0.031070 -0.001805 -0.000958 0.000917 -0.000077 3 H -0.001671 0.002338 0.001129 -0.000120 -0.000022 4 H -0.005139 0.002474 -0.000143 0.000095 -0.000002 5 C 0.019159 0.007136 -0.003562 0.001237 -0.000005 6 C 0.042729 -0.010903 0.001178 0.000400 -0.000158 7 H -0.002537 0.001544 -0.000627 -0.000056 0.000018 8 H 0.003684 0.000235 0.004877 -0.000310 -0.000182 9 C 0.002489 -0.000282 0.002694 -0.002261 0.000315 10 H 0.001971 -0.000162 -0.005033 0.000494 0.000161 11 C -0.000055 -0.000122 -0.001743 0.000972 -0.000061 12 H 0.000323 -0.000058 -0.001267 0.000288 0.000031 13 H -0.000004 -0.000037 -0.000323 0.000233 0.000001 14 H -0.000015 -0.000006 0.000736 -0.000243 -0.000041 15 C -0.033968 0.003044 0.001108 -0.001282 0.000083 16 H 0.000376 0.001745 -0.000839 0.000437 -0.000022 17 H 0.002193 -0.004852 0.000782 -0.000375 0.000019 18 H -0.004066 0.000986 0.000060 -0.000154 0.000009 19 O 0.473319 -0.178382 0.000111 -0.000127 -0.000001 20 O -0.178382 0.889361 -0.000031 -0.000001 0.000002 21 O 0.000111 -0.000031 0.002354 -0.000097 -0.000104 22 O -0.000127 -0.000001 -0.000097 -0.000051 0.000000 23 H -0.000001 0.000002 -0.000104 0.000000 0.000034 Mulliken charges and spin densities: 1 2 1 H 0.269972 0.000806 2 C -1.381654 -0.001978 3 H 0.311128 0.000549 4 H 0.216489 -0.003680 5 C 1.765373 -0.011830 6 C -0.400664 0.023798 7 H 0.341739 -0.002809 8 H 0.319018 0.000789 9 C 0.868526 -0.001845 10 H 0.328391 0.000466 11 C -1.340180 0.000057 12 H 0.206204 0.000081 13 H 0.275847 0.000065 14 H 0.257219 -0.000033 15 C -1.407624 -0.002001 16 H 0.356767 0.001341 17 H 0.257820 -0.001190 18 H 0.228212 -0.003998 19 O -0.318682 0.294737 20 O -0.445967 0.706791 21 O -0.536373 -0.000194 22 O -0.288667 0.000081 23 H 0.117104 -0.000004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.584065 -0.004302 5 C 1.765373 -0.011830 6 C 0.260092 0.021778 9 C 1.196917 -0.001379 11 C -0.600909 0.000170 15 C -0.564825 -0.005848 19 O -0.318682 0.294737 20 O -0.445967 0.706791 21 O -0.536373 -0.000194 22 O -0.171563 0.000078 Electronic spatial extent (au): = 1728.4938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9960 Y= -0.8276 Z= 0.7252 Tot= 4.1447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2928 YY= -60.1206 ZZ= -61.4915 XY= 1.6835 XZ= 4.9553 YZ= -1.8385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3245 YY= 1.8478 ZZ= 0.4768 XY= 1.6835 XZ= 4.9553 YZ= -1.8385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.2233 YYY= 1.5929 ZZZ= -3.5281 XYY= -2.8600 XXY= 15.8554 XXZ= 2.8599 XZZ= 0.3226 YZZ= 2.0429 YYZ= -0.9954 XYZ= 0.9919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1422.4467 YYYY= -433.6393 ZZZZ= -280.3433 XXXY= -59.3430 XXXZ= 38.8094 YYYX= -27.1030 YYYZ= -0.1679 ZZZX= -7.8121 ZZZY= -3.5377 XXYY= -289.8209 XXZZ= -289.9052 YYZZ= -120.6814 XXYZ= -15.8610 YYXZ= -0.3222 ZZXY= -4.5092 N-N= 6.049291126197D+02 E-N=-2.467848066672D+03 KE= 5.340834864290D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.94246 -0.33629 -0.31437 2 C(13) 0.00290 3.26162 1.16383 1.08796 3 H(1) -0.00036 -1.59493 -0.56911 -0.53201 4 H(1) -0.00022 -1.00030 -0.35693 -0.33366 5 C(13) -0.00935 -10.50575 -3.74871 -3.50434 6 C(13) -0.00108 -1.21898 -0.43496 -0.40661 7 H(1) -0.00019 -0.85068 -0.30355 -0.28376 8 H(1) -0.00002 -0.08404 -0.02999 -0.02803 9 C(13) -0.00081 -0.90712 -0.32368 -0.30258 10 H(1) 0.00007 0.30297 0.10811 0.10106 11 C(13) -0.00007 -0.08082 -0.02884 -0.02696 12 H(1) 0.00000 0.00732 0.00261 0.00244 13 H(1) 0.00000 -0.00172 -0.00061 -0.00057 14 H(1) -0.00002 -0.07413 -0.02645 -0.02473 15 C(13) 0.00227 2.55254 0.91081 0.85144 16 H(1) -0.00043 -1.91462 -0.68318 -0.63865 17 H(1) -0.00023 -1.03284 -0.36854 -0.34452 18 H(1) -0.00014 -0.62076 -0.22150 -0.20706 19 O(17) 0.03944 -23.90838 -8.53110 -7.97498 20 O(17) 0.04015 -24.33973 -8.68502 -8.11886 21 O(17) 0.00006 -0.03901 -0.01392 -0.01301 22 O(17) -0.00001 0.00599 0.00214 0.00200 23 H(1) 0.00000 -0.00271 -0.00097 -0.00090 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001645 -0.002296 0.003941 2 Atom -0.004587 -0.015135 0.019722 3 Atom 0.000898 -0.003311 0.002413 4 Atom -0.004104 -0.008753 0.012857 5 Atom 0.008304 -0.005447 -0.002857 6 Atom 0.009566 -0.004089 -0.005477 7 Atom 0.008018 -0.002367 -0.005651 8 Atom 0.007650 -0.004247 -0.003403 9 Atom 0.002317 -0.001061 -0.001256 10 Atom 0.002237 -0.001424 -0.000812 11 Atom 0.001596 -0.000787 -0.000810 12 Atom 0.001353 -0.000505 -0.000847 13 Atom 0.001528 -0.000749 -0.000779 14 Atom 0.001017 -0.000500 -0.000517 15 Atom -0.004368 0.017427 -0.013059 16 Atom 0.001798 0.000551 -0.002349 17 Atom 0.000799 0.003860 -0.004659 18 Atom -0.002334 0.008017 -0.005683 19 Atom -0.802059 0.564203 0.237856 20 Atom -1.462788 1.036911 0.425877 21 Atom 0.001775 -0.000899 -0.000876 22 Atom 0.001662 -0.000683 -0.000978 23 Atom 0.001065 -0.000454 -0.000611 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002786 -0.005563 -0.004744 2 Atom -0.000072 0.000779 0.000214 3 Atom -0.001236 -0.004368 0.001235 4 Atom 0.000065 -0.007073 0.002610 5 Atom -0.004777 -0.008159 0.002278 6 Atom 0.000744 -0.001391 -0.000861 7 Atom 0.006636 0.000453 -0.000103 8 Atom -0.000597 0.003173 -0.000179 9 Atom 0.000241 -0.000194 -0.000021 10 Atom 0.000624 -0.001694 -0.000249 11 Atom 0.000366 -0.000206 -0.000076 12 Atom 0.000914 -0.000052 -0.000041 13 Atom 0.000273 0.000295 0.000031 14 Atom 0.000245 -0.000202 -0.000045 15 Atom -0.003599 -0.002316 0.006221 16 Atom -0.003830 -0.002561 0.002086 17 Atom -0.007481 0.001778 -0.002276 18 Atom -0.007696 -0.002842 0.007126 19 Atom -0.235203 0.142543 -1.211404 20 Atom -0.379640 0.308521 -2.190439 21 Atom -0.000820 -0.001038 0.000293 22 Atom -0.000965 -0.000081 0.000042 23 Atom -0.000518 -0.000048 0.000016 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.728 -0.973 -0.910 0.7411 0.2882 0.6064 1 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 -0.4739 0.8643 0.1685 Bcc 0.0099 5.262 1.877 1.755 -0.4755 -0.4122 0.7771 Baa -0.0151 -2.031 -0.725 -0.678 0.0073 1.0000 -0.0063 2 C(13) Bbb -0.0046 -0.619 -0.221 -0.206 0.9995 -0.0075 -0.0319 Bcc 0.0197 2.650 0.946 0.884 0.0320 0.0061 0.9995 Baa -0.0036 -1.946 -0.695 -0.649 0.2402 0.9704 -0.0246 3 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.7334 -0.1648 0.6595 Bcc 0.0064 3.415 1.219 1.139 -0.6359 0.1765 0.7513 Baa -0.0093 -4.979 -1.777 -1.661 -0.2831 0.9379 -0.2006 4 H(1) Bbb -0.0063 -3.378 -1.205 -1.127 0.8987 0.3324 0.2861 Bcc 0.0157 8.357 2.982 2.787 -0.3350 0.0993 0.9370 Baa -0.0073 -0.976 -0.348 -0.325 0.5188 0.4527 0.7253 5 C(13) Bbb -0.0068 -0.909 -0.324 -0.303 -0.0129 0.8524 -0.5228 Bcc 0.0140 1.885 0.672 0.629 0.8548 -0.2619 -0.4480 Baa -0.0059 -0.798 -0.285 -0.266 0.0629 0.3987 0.9149 6 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 -0.0918 0.9152 -0.3925 Bcc 0.0097 1.307 0.466 0.436 0.9938 0.0593 -0.0942 Baa -0.0059 -3.160 -1.128 -1.054 -0.3079 0.5961 0.7415 7 H(1) Bbb -0.0053 -2.848 -1.016 -0.950 -0.3118 0.6731 -0.6706 Bcc 0.0113 6.007 2.144 2.004 0.8989 0.4376 0.0214 Baa -0.0043 -2.287 -0.816 -0.763 -0.0745 0.8910 0.4478 8 H(1) Bbb -0.0042 -2.262 -0.807 -0.755 -0.2512 -0.4513 0.8563 Bcc 0.0085 4.549 1.623 1.517 0.9651 -0.0487 0.2574 Baa -0.0013 -0.170 -0.061 -0.057 0.0513 0.0426 0.9978 9 C(13) Bbb -0.0011 -0.145 -0.052 -0.048 -0.0731 0.9966 -0.0388 Bcc 0.0023 0.315 0.112 0.105 0.9960 0.0709 -0.0542 Baa -0.0016 -0.843 -0.301 -0.281 0.4243 -0.4272 0.7984 10 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.0542 0.8922 0.4485 Bcc 0.0031 1.649 0.588 0.550 0.9039 0.1470 -0.4017 Baa -0.0009 -0.118 -0.042 -0.039 -0.0576 0.7565 0.6514 11 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 0.1626 -0.6367 0.7538 Bcc 0.0017 0.224 0.080 0.075 0.9850 0.1493 -0.0864 Baa -0.0009 -0.474 -0.169 -0.158 -0.3354 0.8457 0.4150 12 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.1782 -0.3756 0.9095 Bcc 0.0017 0.922 0.329 0.308 0.9251 0.3790 -0.0247 Baa -0.0008 -0.436 -0.155 -0.145 -0.1353 0.0951 0.9862 13 H(1) Bbb -0.0008 -0.416 -0.149 -0.139 -0.1028 0.9887 -0.1095 Bcc 0.0016 0.852 0.304 0.284 0.9855 0.1162 0.1240 Baa -0.0006 -0.296 -0.106 -0.099 -0.0046 0.6534 0.7570 14 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.2016 0.7408 -0.6407 Bcc 0.0011 0.578 0.206 0.193 0.9795 0.1556 -0.1283 Baa -0.0145 -1.951 -0.696 -0.651 0.1608 -0.1711 0.9720 15 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 0.9729 0.1932 -0.1269 Bcc 0.0193 2.592 0.925 0.865 -0.1661 0.9661 0.1975 Baa -0.0036 -1.928 -0.688 -0.643 0.3172 -0.1751 0.9320 16 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.6246 0.7781 -0.0664 Bcc 0.0063 3.369 1.202 1.124 0.7136 -0.6032 -0.3562 Baa -0.0053 -2.846 -1.016 -0.949 0.6492 0.6327 0.4222 17 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 -0.4398 -0.1406 0.8870 Bcc 0.0105 5.610 2.002 1.871 -0.6206 0.7615 -0.1869 Baa -0.0088 -4.679 -1.670 -1.561 -0.1300 -0.4373 0.8898 18 H(1) Bbb -0.0062 -3.292 -1.175 -1.098 0.8940 0.3363 0.2959 Bcc 0.0149 7.971 2.844 2.659 -0.4287 0.8340 0.3473 Baa -0.8742 63.253 22.570 21.099 0.7412 0.4992 0.4488 19 O(17) Bbb -0.7791 56.377 20.117 18.805 0.6622 -0.4345 -0.6104 Bcc 1.6533 -119.630 -42.687 -39.904 -0.1097 0.7497 -0.6527 Baa -1.5227 110.182 39.316 36.753 0.9275 0.3129 0.2048 20 O(17) Bbb -1.4739 106.653 38.056 35.575 -0.3577 0.5826 0.7298 Bcc 2.9966 -216.835 -77.372 -72.328 -0.1090 0.7501 -0.6522 Baa -0.0012 0.089 0.032 0.030 0.3037 -0.0863 0.9489 21 O(17) Bbb -0.0011 0.082 0.029 0.027 0.2717 0.9624 0.0006 Bcc 0.0024 -0.171 -0.061 -0.057 0.9132 -0.2576 -0.3157 Baa -0.0010 0.075 0.027 0.025 0.3222 0.9185 -0.2290 22 O(17) Bbb -0.0010 0.071 0.025 0.024 0.1051 0.2057 0.9729 Bcc 0.0020 -0.146 -0.052 -0.049 0.9408 -0.3376 -0.0302 Baa -0.0006 -0.328 -0.117 -0.109 0.2257 0.7854 -0.5763 23 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 0.1912 0.5444 0.8167 Bcc 0.0012 0.654 0.233 0.218 0.9553 -0.2945 -0.0273 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.2633802 272,-1.5305678453,1.6036926284\C,1.3174645694,-0.4447792589,1.51683906 69\H,0.5906508661,0.0013220297,2.1941445307\H,2.3106163818,-0.11776215 86,1.818063448\C,1.0413911926,0.0073247827,0.094594904\C,-0.1955731797 ,-0.6463193262,-0.5229217337\H,0.0470109851,-1.6942250453,-0.713696116 9\H,-0.4008749171,-0.1872326651,-1.4908043612\C,-1.4668137292,-0.63384 26701,0.3179576964\H,-1.2698402343,-1.0933810828,1.2890507061\C,-2.599 9178418,-1.3819328325,-0.3640900129\H,-2.3300666401,-2.4286575929,-0.5 003052118\H,-2.8109725021,-0.9581599866,-1.3453538148\H,-3.5030723411, -1.3380853562,0.2440480167\C,1.0684654499,1.5172030999,-0.0427013462\H ,0.2688734255,1.9511880887,0.5525181867\H,0.9200642839,1.8105593412,-1 .0811792705\H,2.0249554203,1.9046194928,0.30295158\O,2.1167615328,-0.5 508277107,-0.7728962759\O,3.3013551861,-0.1221233065,-0.4696902527\O,- 1.8636714929,0.6754117284,0.7236272438\O,-2.1508212605,1.454079432,-0. 4370434378\H,-3.1082263817,1.5297318419,-0.3820491733\\Version=EM64L-G 09RevD.01\State=2-A\HF=-537.1856118\S2=0.754651\S2-1=0.\S2A=0.750014\R MSD=7.649e-09\RMSF=2.256e-05\Dipole=-1.5705694,-0.3322066,0.2863226\Qu adrupole=-1.6875355,1.4365913,0.2509442,1.1584839,3.7231059,-1.3479698 \PG=C01 [X(C6H13O4)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 4 days 6 hours 1 minutes 29.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 23:33:30 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.2633802272,-1.5305678453,1.6036926284 C,0,1.3174645694,-0.4447792589,1.5168390669 H,0,0.5906508661,0.0013220297,2.1941445307 H,0,2.3106163818,-0.1177621586,1.818063448 C,0,1.0413911926,0.0073247827,0.094594904 C,0,-0.1955731797,-0.6463193262,-0.5229217337 H,0,0.0470109851,-1.6942250453,-0.7136961169 H,0,-0.4008749171,-0.1872326651,-1.4908043612 C,0,-1.4668137292,-0.6338426701,0.3179576964 H,0,-1.2698402343,-1.0933810828,1.2890507061 C,0,-2.5999178418,-1.3819328325,-0.3640900129 H,0,-2.3300666401,-2.4286575929,-0.5003052118 H,0,-2.8109725021,-0.9581599866,-1.3453538148 H,0,-3.5030723411,-1.3380853562,0.2440480167 C,0,1.0684654499,1.5172030999,-0.0427013462 H,0,0.2688734255,1.9511880887,0.5525181867 H,0,0.9200642839,1.8105593412,-1.0811792705 H,0,2.0249554203,1.9046194928,0.30295158 O,0,2.1167615328,-0.5508277107,-0.7728962759 O,0,3.3013551861,-0.1221233065,-0.4696902527 O,0,-1.8636714929,0.6754117284,0.7236272438 O,0,-2.1508212605,1.454079432,-0.4370434378 H,0,-3.1082263817,1.5297318419,-0.3820491733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5293 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5163 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4901 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5242 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5195 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.427 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0872 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2958 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4269 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.962 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9774 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8095 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2344 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2922 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8398 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6284 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.4665 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.2234 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.6194 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7959 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.8682 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.9009 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5123 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.309 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6374 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8928 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.8221 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2147 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.6719 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.7335 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.347 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.0522 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 100.5692 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.8354 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.1468 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.9309 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3497 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.003 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2833 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0523 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5588 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.613 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9617 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3156 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.2929 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.0661 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5531 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.9911 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.3444 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 47.4928 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.2249 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.2113 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -73.2439 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.4882 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.052 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 167.879 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.3889 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 57.1749 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -71.1716 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 173.1436 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 48.6807 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 158.8827 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 43.1979 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -81.2651 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 43.6226 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -72.0622 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 163.4749 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.6645 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.9992 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 56.4734 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.8998 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -52.4365 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.9623 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 177.9379 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.6015 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.9243 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.1626 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 178.7317 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 59.1434 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.5631 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.6071 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 55.9352 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 64.658 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.386 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 176.1563 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.926 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.882 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -68.5756 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 61.8859 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.6383 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.6104 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.5174 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.0416 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.9863 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -169.8474 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 70.6284 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -50.3437 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 62.1614 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 179.1312 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -65.243 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 108.9582 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 1.263380 -1.530568 1.603693 2 6 0 1.317465 -0.444779 1.516839 3 1 0 0.590651 0.001322 2.194145 4 1 0 2.310616 -0.117762 1.818063 5 6 0 1.041391 0.007325 0.094595 6 6 0 -0.195573 -0.646319 -0.522922 7 1 0 0.047011 -1.694225 -0.713696 8 1 0 -0.400875 -0.187233 -1.490804 9 6 0 -1.466814 -0.633843 0.317958 10 1 0 -1.269840 -1.093381 1.289051 11 6 0 -2.599918 -1.381933 -0.364090 12 1 0 -2.330067 -2.428658 -0.500305 13 1 0 -2.810973 -0.958160 -1.345354 14 1 0 -3.503072 -1.338085 0.244048 15 6 0 1.068465 1.517203 -0.042701 16 1 0 0.268873 1.951188 0.552518 17 1 0 0.920064 1.810559 -1.081179 18 1 0 2.024955 1.904619 0.302952 19 8 0 2.116762 -0.550828 -0.772896 20 8 0 3.301355 -0.122123 -0.469690 21 8 0 -1.863671 0.675412 0.723627 22 8 0 -2.150821 1.454079 -0.437043 23 1 0 -3.108226 1.529732 -0.382049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090599 0.000000 3 H 1.774228 1.089040 0.000000 4 H 1.771632 1.088130 1.764624 0.000000 5 C 2.166049 1.517693 2.147396 2.144044 0.000000 6 C 2.726340 2.547651 2.901730 3.469953 1.529267 7 H 2.622333 2.854900 3.409686 3.744189 2.130117 8 H 3.761676 3.473462 3.820671 4.278506 2.152086 9 C 3.148204 3.037312 2.855989 4.097028 2.598476 10 H 2.589853 2.677073 2.340726 3.748514 2.824902 11 C 4.338126 4.445451 4.317139 5.520260 3.924227 12 H 4.259839 4.616181 4.657838 5.678997 4.201743 13 H 5.062102 5.049723 5.001969 6.078170 4.224490 14 H 4.960318 5.065133 4.728156 6.145380 4.741794 15 C 3.469512 2.518639 2.744027 2.771010 1.516350 16 H 3.770495 2.787493 2.569135 3.170311 2.141280 17 H 4.299946 3.463261 3.756275 3.749356 2.156112 18 H 3.751325 2.737470 3.042430 2.543068 2.147216 19 O 2.708565 2.427552 3.381895 2.634046 1.490133 20 O 3.230476 2.825991 3.802522 2.493070 2.332941 21 O 3.926743 3.464627 2.939476 4.387664 3.046541 22 O 4.972876 4.410479 4.068086 5.240288 3.544850 23 H 5.693817 5.204922 4.759675 6.076067 4.445699 6 7 8 9 10 6 C 0.000000 7 H 1.092405 0.000000 8 H 1.090737 1.753717 0.000000 9 C 1.524233 2.116692 2.146464 0.000000 10 H 2.153406 2.471054 3.050213 1.092243 0.000000 11 C 2.519371 2.688119 2.744555 1.519458 2.141318 12 H 2.780882 2.497083 3.118791 2.153165 2.471606 13 H 2.759339 3.018088 2.534572 2.162996 3.055071 14 H 3.465016 3.694212 3.736014 2.155869 2.477748 15 C 2.551320 3.436113 2.676017 3.344355 3.749185 16 H 2.849443 3.865431 3.032585 3.122501 3.489917 17 H 2.755458 3.630534 2.429783 3.691866 4.341260 18 H 3.481394 4.230546 3.671248 4.316997 4.562464 19 O 2.327767 2.365318 2.643121 3.746847 4.001882 20 O 3.536400 3.622402 3.841018 4.859803 4.993229 21 O 2.466457 3.366272 2.790634 1.426959 1.949607 22 O 2.870896 3.849523 2.620425 2.323212 3.200794 23 H 3.638488 4.523208 3.392205 2.804514 3.612888 11 12 13 14 15 11 C 0.000000 12 H 1.089498 0.000000 13 H 1.089498 1.762879 0.000000 14 H 1.089698 1.766169 1.774695 0.000000 15 C 4.686717 5.227737 4.782715 5.397579 0.000000 16 H 4.492196 5.200574 4.642378 5.014185 1.087188 17 H 4.805882 5.373242 4.653626 5.588768 1.089274 18 H 5.712777 6.195864 5.856502 6.409188 1.088320 19 O 4.806758 4.834753 4.977569 5.765109 2.430815 20 O 6.035171 6.085553 6.231075 6.948973 2.802768 21 O 2.440872 3.369092 2.801182 2.640417 3.145362 22 O 2.872277 3.887387 2.660776 3.176264 3.243963 23 H 2.955756 4.035885 2.684385 2.961803 4.190474 16 17 18 19 20 16 H 0.000000 17 H 1.764311 0.000000 18 H 1.774338 1.773542 0.000000 19 O 3.381050 2.665196 2.682368 0.000000 20 O 3.813066 3.127256 2.516716 1.295756 0.000000 21 O 2.490910 3.506433 4.099919 4.425731 5.360743 22 O 2.661066 3.157899 4.264703 4.727019 5.675536 23 H 3.529284 4.098143 5.192237 5.637552 6.619595 21 22 23 21 O 0.000000 22 O 1.426862 0.000000 23 H 1.871176 0.961963 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.251778 -1.493305 1.635198 2 6 0 1.306406 -0.409813 1.523544 3 1 0 0.575911 0.051793 2.186344 4 1 0 2.297909 -0.075849 1.822572 5 6 0 1.038178 0.009245 0.089725 6 6 0 -0.195416 -0.658592 -0.519288 7 1 0 0.048147 -1.710616 -0.684430 8 1 0 -0.395370 -0.222036 -1.498647 9 6 0 -1.471256 -0.626746 0.314082 10 1 0 -1.279648 -1.063680 1.296614 11 6 0 -2.600643 -1.390491 -0.356689 12 1 0 -2.330112 -2.440069 -0.467165 13 1 0 -2.806278 -0.989549 -1.348639 14 1 0 -3.507122 -1.332643 0.245302 15 6 0 1.066099 1.515544 -0.082318 16 1 0 0.263277 1.963133 0.498299 17 1 0 0.923423 1.784785 -1.128105 18 1 0 2.020700 1.910917 0.259527 19 8 0 2.118263 -0.568759 -0.758700 20 8 0 3.301199 -0.133077 -0.458991 21 8 0 -1.870255 0.691518 0.687164 22 8 0 -2.150977 1.443104 -0.492772 23 1 0 -3.108665 1.519946 -0.444803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633089 0.7684768 0.7041603 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 604.9454790482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 604.9291126197 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p051.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185611838 A.U. after 2 cycles NFock= 2 Conv=0.72D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11570754D+03 **** Warning!!: The largest beta MO coefficient is 0.11507282D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.40D+01 1.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D+01 3.53D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.26D-01 1.42D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.08D-02 1.89D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.99D-04 1.32D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.66D-06 1.58D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.62D-08 1.08D-05. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.57D-10 1.03D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.43D-12 7.41D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.14D-14 1.13D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 6.31D-15 3.49D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 8.28D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 72 vectors. Isotropic polarizability for W= 0.000000 93.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36147 -19.32283 -19.32011 -19.31227 -10.35980 Alpha occ. eigenvalues -- -10.35720 -10.29548 -10.28968 -10.28274 -10.27229 Alpha occ. eigenvalues -- -1.29813 -1.24621 -1.03204 -0.98766 -0.89056 Alpha occ. eigenvalues -- -0.86490 -0.80266 -0.79899 -0.71288 -0.67120 Alpha occ. eigenvalues -- -0.61925 -0.60386 -0.60036 -0.59012 -0.58261 Alpha occ. eigenvalues -- -0.55288 -0.53023 -0.52412 -0.51433 -0.48666 Alpha occ. eigenvalues -- -0.48364 -0.47844 -0.47067 -0.46072 -0.44462 Alpha occ. eigenvalues -- -0.42980 -0.42130 -0.39895 -0.36714 -0.35508 Alpha occ. eigenvalues -- -0.35416 Alpha virt. eigenvalues -- 0.02347 0.03375 0.03753 0.04099 0.05075 Alpha virt. eigenvalues -- 0.05351 0.05687 0.05897 0.06411 0.07505 Alpha virt. eigenvalues -- 0.07583 0.08154 0.09039 0.09385 0.10388 Alpha virt. eigenvalues -- 0.10591 0.11022 0.11494 0.11734 0.12290 Alpha virt. eigenvalues -- 0.12684 0.13562 0.13632 0.13991 0.14226 Alpha virt. eigenvalues -- 0.14408 0.14867 0.15161 0.15646 0.15931 Alpha virt. eigenvalues -- 0.16987 0.17313 0.17718 0.17760 0.18474 Alpha virt. eigenvalues -- 0.18680 0.19489 0.20058 0.20234 0.20760 Alpha virt. eigenvalues -- 0.21601 0.22114 0.22215 0.22546 0.23465 Alpha virt. eigenvalues -- 0.23683 0.24238 0.24572 0.24818 0.24980 Alpha virt. eigenvalues -- 0.25781 0.25991 0.26905 0.27385 0.27688 Alpha virt. eigenvalues -- 0.28081 0.28546 0.29012 0.29668 0.29992 Alpha virt. eigenvalues -- 0.30176 0.30897 0.31089 0.31200 0.32120 Alpha virt. eigenvalues -- 0.32375 0.32731 0.33071 0.33876 0.34770 Alpha virt. eigenvalues -- 0.35037 0.35784 0.35839 0.36632 0.36817 Alpha virt. eigenvalues -- 0.37138 0.37395 0.38021 0.38272 0.38365 Alpha virt. eigenvalues -- 0.39322 0.39467 0.40448 0.40685 0.41160 Alpha virt. eigenvalues -- 0.41208 0.41483 0.42287 0.42605 0.42890 Alpha virt. eigenvalues -- 0.43202 0.43874 0.44055 0.44477 0.44672 Alpha virt. eigenvalues -- 0.45020 0.45573 0.46531 0.46785 0.46918 Alpha virt. eigenvalues -- 0.47497 0.48279 0.48720 0.48826 0.49554 Alpha virt. eigenvalues -- 0.49664 0.50141 0.50617 0.51663 0.52331 Alpha virt. eigenvalues -- 0.52392 0.52653 0.53223 0.53634 0.53975 Alpha virt. eigenvalues -- 0.54279 0.55123 0.55747 0.56080 0.56473 Alpha virt. eigenvalues -- 0.57448 0.57653 0.58365 0.59002 0.59714 Alpha virt. eigenvalues -- 0.59948 0.60457 0.60733 0.61857 0.62233 Alpha virt. eigenvalues -- 0.62735 0.63199 0.64001 0.64444 0.64729 Alpha virt. eigenvalues -- 0.65580 0.65808 0.66813 0.67439 0.68777 Alpha virt. eigenvalues -- 0.68938 0.69561 0.70191 0.70537 0.71358 Alpha virt. eigenvalues -- 0.72129 0.72414 0.74088 0.74153 0.74475 Alpha virt. eigenvalues -- 0.75697 0.76126 0.76817 0.77127 0.77493 Alpha virt. eigenvalues -- 0.77639 0.78218 0.78815 0.79763 0.80222 Alpha virt. eigenvalues -- 0.80828 0.81696 0.81969 0.82409 0.83043 Alpha virt. eigenvalues -- 0.83586 0.84672 0.85020 0.85691 0.86677 Alpha virt. eigenvalues -- 0.87134 0.87266 0.87994 0.88474 0.88744 Alpha virt. eigenvalues -- 0.89784 0.89827 0.90586 0.91075 0.91970 Alpha virt. eigenvalues -- 0.92131 0.92731 0.92802 0.93723 0.94181 Alpha virt. eigenvalues -- 0.94367 0.94728 0.95830 0.96120 0.97236 Alpha virt. eigenvalues -- 0.97347 0.98304 0.98899 0.99260 0.99520 Alpha virt. eigenvalues -- 1.00645 1.01023 1.01514 1.02004 1.02412 Alpha virt. eigenvalues -- 1.03239 1.04233 1.04321 1.05016 1.05644 Alpha virt. eigenvalues -- 1.06775 1.06985 1.07824 1.08096 1.08386 Alpha virt. eigenvalues -- 1.09435 1.09665 1.10083 1.10973 1.11705 Alpha virt. eigenvalues -- 1.12210 1.12274 1.13473 1.14506 1.14917 Alpha virt. eigenvalues -- 1.15183 1.16039 1.16082 1.16795 1.17392 Alpha virt. eigenvalues -- 1.18241 1.18991 1.19473 1.20370 1.21136 Alpha virt. eigenvalues -- 1.22281 1.23505 1.23725 1.23752 1.24476 Alpha virt. eigenvalues -- 1.25377 1.26074 1.26720 1.27776 1.29174 Alpha virt. eigenvalues -- 1.29507 1.29788 1.30314 1.31349 1.32022 Alpha virt. eigenvalues -- 1.32961 1.34396 1.34765 1.35240 1.35853 Alpha virt. eigenvalues -- 1.36311 1.37164 1.37381 1.38466 1.39044 Alpha virt. eigenvalues -- 1.39345 1.40114 1.42019 1.42397 1.42616 Alpha virt. eigenvalues -- 1.42839 1.43540 1.43653 1.45210 1.45672 Alpha virt. eigenvalues -- 1.45786 1.47361 1.48110 1.48458 1.49178 Alpha virt. eigenvalues -- 1.51504 1.51855 1.52626 1.52967 1.53956 Alpha virt. eigenvalues -- 1.54212 1.55328 1.55593 1.56108 1.56886 Alpha virt. eigenvalues -- 1.57681 1.58676 1.59757 1.60086 1.60851 Alpha virt. eigenvalues -- 1.61071 1.61854 1.62203 1.62722 1.63268 Alpha virt. eigenvalues -- 1.63767 1.63994 1.64388 1.65794 1.66318 Alpha virt. eigenvalues -- 1.66639 1.67568 1.67735 1.68944 1.69024 Alpha virt. eigenvalues -- 1.69880 1.70224 1.71256 1.72401 1.72776 Alpha virt. eigenvalues -- 1.73364 1.73771 1.74219 1.75424 1.76300 Alpha virt. eigenvalues -- 1.76730 1.77482 1.79319 1.79805 1.80022 Alpha virt. eigenvalues -- 1.80832 1.80987 1.81760 1.82835 1.83138 Alpha virt. eigenvalues -- 1.84155 1.84739 1.85959 1.86589 1.86759 Alpha virt. eigenvalues -- 1.87493 1.88018 1.88679 1.89638 1.90657 Alpha virt. eigenvalues -- 1.90901 1.92684 1.93218 1.93703 1.94612 Alpha virt. eigenvalues -- 1.95875 1.96537 1.97251 1.98713 1.99767 Alpha virt. eigenvalues -- 2.00363 2.00733 2.01428 2.02338 2.03083 Alpha virt. eigenvalues -- 2.03807 2.05866 2.06072 2.06102 2.07191 Alpha virt. eigenvalues -- 2.08099 2.09731 2.10127 2.10767 2.10899 Alpha virt. eigenvalues -- 2.12329 2.13513 2.14399 2.15338 2.15657 Alpha virt. eigenvalues -- 2.17035 2.18820 2.19598 2.20456 2.21402 Alpha virt. eigenvalues -- 2.22078 2.22281 2.23438 2.23789 2.24621 Alpha virt. eigenvalues -- 2.25252 2.25626 2.26887 2.28496 2.29303 Alpha virt. eigenvalues -- 2.29751 2.30402 2.31465 2.32370 2.33021 Alpha virt. eigenvalues -- 2.33821 2.36188 2.37363 2.38054 2.38796 Alpha virt. eigenvalues -- 2.40166 2.41114 2.42146 2.43412 2.44338 Alpha virt. eigenvalues -- 2.46118 2.46868 2.48442 2.48649 2.51468 Alpha virt. eigenvalues -- 2.52605 2.53391 2.55018 2.56478 2.56986 Alpha virt. eigenvalues -- 2.57700 2.59281 2.60916 2.61704 2.64046 Alpha virt. eigenvalues -- 2.66285 2.67655 2.68219 2.71274 2.71788 Alpha virt. eigenvalues -- 2.72049 2.74104 2.76705 2.78213 2.80152 Alpha virt. eigenvalues -- 2.81581 2.82604 2.83599 2.85987 2.88136 Alpha virt. eigenvalues -- 2.91004 2.92621 2.93649 2.97114 2.98348 Alpha virt. eigenvalues -- 2.99202 3.00476 3.03973 3.04405 3.06597 Alpha virt. eigenvalues -- 3.07700 3.09335 3.11023 3.15046 3.15581 Alpha virt. eigenvalues -- 3.18937 3.19659 3.20811 3.21563 3.25161 Alpha virt. eigenvalues -- 3.26649 3.28584 3.29007 3.31065 3.32553 Alpha virt. eigenvalues -- 3.34164 3.34363 3.35076 3.37615 3.38220 Alpha virt. eigenvalues -- 3.40082 3.41099 3.42223 3.44665 3.46129 Alpha virt. eigenvalues -- 3.46830 3.47350 3.48199 3.49368 3.50914 Alpha virt. eigenvalues -- 3.52264 3.53520 3.55265 3.55988 3.56565 Alpha virt. eigenvalues -- 3.57487 3.58309 3.59633 3.60467 3.60802 Alpha virt. eigenvalues -- 3.62271 3.62673 3.64729 3.65599 3.65915 Alpha virt. eigenvalues -- 3.66659 3.68390 3.68890 3.69427 3.70536 Alpha virt. eigenvalues -- 3.72804 3.73360 3.74686 3.74993 3.76556 Alpha virt. eigenvalues -- 3.77435 3.78867 3.79884 3.80340 3.80715 Alpha virt. eigenvalues -- 3.81658 3.83045 3.84773 3.86299 3.87399 Alpha virt. eigenvalues -- 3.87907 3.88755 3.90083 3.92498 3.92979 Alpha virt. eigenvalues -- 3.94563 3.95667 3.96573 3.97168 3.98149 Alpha virt. eigenvalues -- 3.98812 4.00550 4.02028 4.02770 4.03950 Alpha virt. eigenvalues -- 4.04693 4.05612 4.07103 4.07401 4.08564 Alpha virt. eigenvalues -- 4.09552 4.09894 4.10948 4.11768 4.12584 Alpha virt. eigenvalues -- 4.14728 4.15924 4.17507 4.18325 4.19129 Alpha virt. eigenvalues -- 4.20775 4.21375 4.24089 4.25715 4.26554 Alpha virt. eigenvalues -- 4.28040 4.29032 4.29472 4.31262 4.32687 Alpha virt. eigenvalues -- 4.34858 4.37014 4.37814 4.38797 4.41093 Alpha virt. eigenvalues -- 4.41740 4.43215 4.43811 4.47302 4.47413 Alpha virt. eigenvalues -- 4.48234 4.50619 4.52737 4.52844 4.54302 Alpha virt. eigenvalues -- 4.55352 4.57025 4.57104 4.58401 4.58602 Alpha virt. eigenvalues -- 4.60693 4.60947 4.63203 4.63919 4.65895 Alpha virt. eigenvalues -- 4.66949 4.67467 4.69239 4.70572 4.71570 Alpha virt. eigenvalues -- 4.72434 4.72763 4.74103 4.76550 4.78445 Alpha virt. eigenvalues -- 4.78809 4.80687 4.81985 4.83505 4.84440 Alpha virt. eigenvalues -- 4.86381 4.88551 4.89074 4.90545 4.92386 Alpha virt. eigenvalues -- 4.93176 4.94432 4.97701 4.98322 5.00509 Alpha virt. eigenvalues -- 5.01988 5.02319 5.03577 5.06908 5.07481 Alpha virt. eigenvalues -- 5.08711 5.09384 5.11522 5.12796 5.13317 Alpha virt. eigenvalues -- 5.14481 5.15668 5.17282 5.18352 5.19212 Alpha virt. eigenvalues -- 5.21016 5.21356 5.22860 5.25487 5.25843 Alpha virt. eigenvalues -- 5.27768 5.28321 5.29397 5.30239 5.32152 Alpha virt. eigenvalues -- 5.33620 5.35209 5.36710 5.37250 5.39201 Alpha virt. eigenvalues -- 5.41964 5.42385 5.45486 5.47799 5.49723 Alpha virt. eigenvalues -- 5.51397 5.54061 5.54628 5.57420 5.58649 Alpha virt. eigenvalues -- 5.60286 5.62174 5.64078 5.65224 5.67910 Alpha virt. eigenvalues -- 5.70023 5.73157 5.79854 5.83384 5.85491 Alpha virt. eigenvalues -- 5.87829 5.88412 5.90138 5.92063 5.92754 Alpha virt. eigenvalues -- 5.94827 5.97058 5.98501 6.01191 6.03739 Alpha virt. eigenvalues -- 6.05984 6.06554 6.08726 6.11462 6.14771 Alpha virt. eigenvalues -- 6.15187 6.23173 6.26187 6.28200 6.30409 Alpha virt. eigenvalues -- 6.32053 6.35223 6.36283 6.41306 6.44044 Alpha virt. eigenvalues -- 6.48242 6.50383 6.53317 6.54182 6.57543 Alpha virt. eigenvalues -- 6.60689 6.63073 6.65886 6.66424 6.67633 Alpha virt. eigenvalues -- 6.69342 6.70063 6.72360 6.77045 6.78595 Alpha virt. eigenvalues -- 6.79077 6.81417 6.82123 6.83817 6.86636 Alpha virt. eigenvalues -- 6.92801 6.93971 6.94162 6.99215 7.01978 Alpha virt. eigenvalues -- 7.03581 7.04237 7.07878 7.12762 7.15467 Alpha virt. eigenvalues -- 7.18804 7.20777 7.22789 7.28927 7.31282 Alpha virt. eigenvalues -- 7.36410 7.38947 7.43121 7.52396 7.53812 Alpha virt. eigenvalues -- 7.61780 7.75715 7.86260 7.88335 8.02452 Alpha virt. eigenvalues -- 8.22355 8.36556 8.43172 13.80188 15.42409 Alpha virt. eigenvalues -- 15.56693 15.83069 17.63489 17.83742 17.99285 Alpha virt. eigenvalues -- 18.03915 19.01330 20.00393 Beta occ. eigenvalues -- -19.35237 -19.32283 -19.32011 -19.29556 -10.36014 Beta occ. eigenvalues -- -10.35722 -10.29548 -10.28968 -10.28254 -10.27211 Beta occ. eigenvalues -- -1.26932 -1.24620 -1.03187 -0.96727 -0.88108 Beta occ. eigenvalues -- -0.85333 -0.80154 -0.79802 -0.71093 -0.66308 Beta occ. eigenvalues -- -0.61787 -0.60212 -0.59666 -0.57385 -0.55155 Beta occ. eigenvalues -- -0.54809 -0.52396 -0.51729 -0.50104 -0.48526 Beta occ. eigenvalues -- -0.48102 -0.47397 -0.46159 -0.45624 -0.44292 Beta occ. eigenvalues -- -0.42133 -0.41749 -0.39872 -0.36638 -0.33675 Beta virt. eigenvalues -- -0.02101 0.02348 0.03385 0.03759 0.04115 Beta virt. eigenvalues -- 0.05115 0.05382 0.05694 0.05914 0.06397 Beta virt. eigenvalues -- 0.07557 0.07589 0.08198 0.09063 0.09421 Beta virt. eigenvalues -- 0.10415 0.10596 0.11037 0.11496 0.11754 Beta virt. eigenvalues -- 0.12333 0.12702 0.13649 0.13658 0.14178 Beta virt. eigenvalues -- 0.14225 0.14422 0.14870 0.15182 0.15735 Beta virt. eigenvalues -- 0.15951 0.17113 0.17328 0.17764 0.17793 Beta virt. eigenvalues -- 0.18529 0.18790 0.19609 0.20085 0.20394 Beta virt. eigenvalues -- 0.20785 0.21639 0.22111 0.22312 0.22612 Beta virt. eigenvalues -- 0.23538 0.23859 0.24416 0.24805 0.24915 Beta virt. eigenvalues -- 0.25117 0.25993 0.26169 0.26923 0.27458 Beta virt. eigenvalues -- 0.27867 0.28152 0.28613 0.29157 0.29753 Beta virt. eigenvalues -- 0.30060 0.30275 0.30965 0.31143 0.31271 Beta virt. eigenvalues -- 0.32221 0.32573 0.32795 0.33090 0.33928 Beta virt. eigenvalues -- 0.34799 0.35139 0.35851 0.35929 0.36719 Beta virt. eigenvalues -- 0.36849 0.37143 0.37408 0.38029 0.38280 Beta virt. eigenvalues -- 0.38376 0.39333 0.39480 0.40473 0.40704 Beta virt. eigenvalues -- 0.41177 0.41291 0.41476 0.42303 0.42671 Beta virt. eigenvalues -- 0.42931 0.43215 0.43884 0.44069 0.44488 Beta virt. eigenvalues -- 0.44733 0.45070 0.45591 0.46574 0.46799 Beta virt. eigenvalues -- 0.46969 0.47503 0.48299 0.48745 0.48829 Beta virt. eigenvalues -- 0.49566 0.49702 0.50152 0.50648 0.51695 Beta virt. eigenvalues -- 0.52346 0.52413 0.52658 0.53262 0.53658 Beta virt. eigenvalues -- 0.53998 0.54305 0.55141 0.55774 0.56097 Beta virt. eigenvalues -- 0.56502 0.57470 0.57675 0.58360 0.59021 Beta virt. eigenvalues -- 0.59768 0.59947 0.60468 0.60816 0.61892 Beta virt. eigenvalues -- 0.62255 0.62753 0.63284 0.64052 0.64477 Beta virt. eigenvalues -- 0.64734 0.65615 0.65848 0.66822 0.67486 Beta virt. eigenvalues -- 0.68906 0.69015 0.69743 0.70296 0.70667 Beta virt. eigenvalues -- 0.71400 0.72135 0.72447 0.74167 0.74194 Beta virt. eigenvalues -- 0.74610 0.75782 0.76145 0.76875 0.77163 Beta virt. eigenvalues -- 0.77548 0.77670 0.78251 0.78968 0.79871 Beta virt. eigenvalues -- 0.80353 0.81001 0.81876 0.82087 0.82464 Beta virt. eigenvalues -- 0.83093 0.83680 0.84702 0.85166 0.85732 Beta virt. eigenvalues -- 0.86751 0.87220 0.87295 0.88031 0.88568 Beta virt. eigenvalues -- 0.88827 0.89807 0.89907 0.90677 0.91112 Beta virt. eigenvalues -- 0.91997 0.92246 0.92806 0.92856 0.93817 Beta virt. eigenvalues -- 0.94233 0.94403 0.94774 0.95890 0.96129 Beta virt. eigenvalues -- 0.97286 0.97389 0.98363 0.98947 0.99317 Beta virt. eigenvalues -- 0.99589 1.00690 1.01061 1.01614 1.02037 Beta virt. eigenvalues -- 1.02517 1.03245 1.04269 1.04406 1.05101 Beta virt. eigenvalues -- 1.05695 1.06836 1.07043 1.07850 1.08207 Beta virt. eigenvalues -- 1.08460 1.09441 1.09761 1.10196 1.11055 Beta virt. eigenvalues -- 1.11718 1.12279 1.12311 1.13522 1.14561 Beta virt. eigenvalues -- 1.14947 1.15319 1.16062 1.16109 1.16816 Beta virt. eigenvalues -- 1.17401 1.18272 1.19052 1.19592 1.20409 Beta virt. eigenvalues -- 1.21153 1.22314 1.23523 1.23735 1.23780 Beta virt. eigenvalues -- 1.24512 1.25411 1.26130 1.26750 1.27862 Beta virt. eigenvalues -- 1.29197 1.29515 1.29829 1.30357 1.31385 Beta virt. eigenvalues -- 1.32067 1.32987 1.34520 1.34795 1.35275 Beta virt. eigenvalues -- 1.35890 1.36324 1.37185 1.37472 1.38502 Beta virt. eigenvalues -- 1.39125 1.39475 1.40142 1.42059 1.42535 Beta virt. eigenvalues -- 1.42716 1.43040 1.43607 1.43669 1.45450 Beta virt. eigenvalues -- 1.45773 1.45892 1.47398 1.48197 1.48492 Beta virt. eigenvalues -- 1.49205 1.51621 1.51901 1.52670 1.53017 Beta virt. eigenvalues -- 1.53976 1.54264 1.55537 1.55675 1.56126 Beta virt. eigenvalues -- 1.56965 1.57770 1.58742 1.59836 1.60104 Beta virt. eigenvalues -- 1.60904 1.61147 1.61934 1.62257 1.62758 Beta virt. eigenvalues -- 1.63550 1.63850 1.64099 1.64420 1.65837 Beta virt. eigenvalues -- 1.66426 1.66697 1.67648 1.67790 1.68996 Beta virt. eigenvalues -- 1.69121 1.69973 1.70254 1.71352 1.72458 Beta virt. eigenvalues -- 1.72869 1.73406 1.73879 1.74430 1.75447 Beta virt. eigenvalues -- 1.76423 1.76780 1.77556 1.79382 1.79871 Beta virt. eigenvalues -- 1.80035 1.80915 1.81052 1.81901 1.82898 Beta virt. eigenvalues -- 1.83202 1.84208 1.84775 1.86021 1.86682 Beta virt. eigenvalues -- 1.86799 1.87642 1.88138 1.88768 1.89745 Beta virt. eigenvalues -- 1.90750 1.90960 1.92801 1.93289 1.93834 Beta virt. eigenvalues -- 1.94680 1.95937 1.96699 1.97359 1.98782 Beta virt. eigenvalues -- 1.99880 2.00478 2.00852 2.01538 2.02388 Beta virt. eigenvalues -- 2.03335 2.03933 2.05955 2.06128 2.06213 Beta virt. eigenvalues -- 2.07430 2.08330 2.09798 2.10399 2.10904 Beta virt. eigenvalues -- 2.11107 2.12738 2.13868 2.14510 2.15426 Beta virt. eigenvalues -- 2.15828 2.17680 2.19278 2.19952 2.20732 Beta virt. eigenvalues -- 2.21948 2.22382 2.22572 2.23765 2.23981 Beta virt. eigenvalues -- 2.24945 2.25489 2.26016 2.27350 2.28729 Beta virt. eigenvalues -- 2.29402 2.30164 2.30462 2.31841 2.32492 Beta virt. eigenvalues -- 2.33205 2.34279 2.36297 2.37560 2.38204 Beta virt. eigenvalues -- 2.38932 2.40405 2.41383 2.42457 2.43518 Beta virt. eigenvalues -- 2.44499 2.46287 2.47047 2.48599 2.48735 Beta virt. eigenvalues -- 2.51557 2.52846 2.53716 2.55327 2.56664 Beta virt. eigenvalues -- 2.57076 2.57893 2.59491 2.61210 2.61966 Beta virt. eigenvalues -- 2.64539 2.66640 2.67780 2.68428 2.71525 Beta virt. eigenvalues -- 2.72113 2.72537 2.74223 2.76915 2.78374 Beta virt. eigenvalues -- 2.80493 2.81718 2.82716 2.83830 2.86043 Beta virt. eigenvalues -- 2.88217 2.91079 2.92738 2.93884 2.97201 Beta virt. eigenvalues -- 2.98654 2.99449 3.00707 3.04257 3.04522 Beta virt. eigenvalues -- 3.06740 3.07879 3.09387 3.11531 3.15228 Beta virt. eigenvalues -- 3.15733 3.19063 3.19777 3.21072 3.21642 Beta virt. eigenvalues -- 3.25282 3.27455 3.28688 3.29284 3.31140 Beta virt. eigenvalues -- 3.32744 3.34392 3.34517 3.35324 3.37831 Beta virt. eigenvalues -- 3.38514 3.40143 3.41212 3.42430 3.44790 Beta virt. eigenvalues -- 3.46183 3.46952 3.47490 3.48306 3.49483 Beta virt. eigenvalues -- 3.50958 3.52479 3.53575 3.55393 3.56098 Beta virt. eigenvalues -- 3.56595 3.57505 3.58389 3.59695 3.60508 Beta virt. eigenvalues -- 3.60856 3.62318 3.62769 3.64749 3.65666 Beta virt. eigenvalues -- 3.65993 3.66702 3.68445 3.68941 3.69470 Beta virt. eigenvalues -- 3.70550 3.72827 3.73394 3.74747 3.75077 Beta virt. eigenvalues -- 3.76606 3.77496 3.78925 3.79934 3.80404 Beta virt. eigenvalues -- 3.80781 3.81745 3.83071 3.84838 3.86351 Beta virt. eigenvalues -- 3.87438 3.87959 3.88797 3.90108 3.92542 Beta virt. eigenvalues -- 3.93063 3.94630 3.95749 3.96616 3.97215 Beta virt. eigenvalues -- 3.98186 3.98872 4.00673 4.02091 4.02861 Beta virt. eigenvalues -- 4.04001 4.04736 4.05673 4.07143 4.07467 Beta virt. eigenvalues -- 4.08650 4.09613 4.09945 4.10999 4.11847 Beta virt. eigenvalues -- 4.12648 4.14779 4.16036 4.17587 4.18399 Beta virt. eigenvalues -- 4.19250 4.20842 4.21497 4.24115 4.25758 Beta virt. eigenvalues -- 4.26644 4.28118 4.29123 4.29571 4.31306 Beta virt. eigenvalues -- 4.32774 4.34910 4.37110 4.37906 4.38908 Beta virt. eigenvalues -- 4.41368 4.42098 4.43337 4.44431 4.47338 Beta virt. eigenvalues -- 4.47593 4.48341 4.50671 4.52873 4.52948 Beta virt. eigenvalues -- 4.54458 4.55458 4.57099 4.57296 4.58609 Beta virt. eigenvalues -- 4.58919 4.60718 4.61016 4.63223 4.64132 Beta virt. eigenvalues -- 4.66042 4.67196 4.68258 4.69289 4.70764 Beta virt. eigenvalues -- 4.72236 4.72715 4.73374 4.74279 4.77124 Beta virt. eigenvalues -- 4.78548 4.78891 4.80824 4.82588 4.83731 Beta virt. eigenvalues -- 4.84660 4.86519 4.88645 4.89477 4.90586 Beta virt. eigenvalues -- 4.92608 4.93498 4.94648 4.98005 4.98612 Beta virt. eigenvalues -- 5.00574 5.02059 5.02409 5.03713 5.06926 Beta virt. eigenvalues -- 5.07535 5.08852 5.09424 5.11621 5.12835 Beta virt. eigenvalues -- 5.13410 5.14565 5.15700 5.17328 5.18492 Beta virt. eigenvalues -- 5.19250 5.21059 5.21423 5.22993 5.25516 Beta virt. eigenvalues -- 5.25875 5.27843 5.28407 5.29566 5.30271 Beta virt. eigenvalues -- 5.32198 5.33679 5.35232 5.36734 5.37287 Beta virt. eigenvalues -- 5.39235 5.41995 5.42422 5.45516 5.47818 Beta virt. eigenvalues -- 5.49807 5.51479 5.54092 5.54672 5.57504 Beta virt. eigenvalues -- 5.58688 5.60312 5.62221 5.64142 5.65278 Beta virt. eigenvalues -- 5.67976 5.70071 5.73359 5.80697 5.83502 Beta virt. eigenvalues -- 5.85551 5.88035 5.88483 5.90189 5.92251 Beta virt. eigenvalues -- 5.92863 5.95067 5.97167 5.98700 6.01726 Beta virt. eigenvalues -- 6.04875 6.06294 6.07442 6.09423 6.11639 Beta virt. eigenvalues -- 6.15238 6.15594 6.23265 6.28053 6.29398 Beta virt. eigenvalues -- 6.33144 6.34328 6.35786 6.37794 6.41398 Beta virt. eigenvalues -- 6.44342 6.48710 6.51484 6.54380 6.55740 Beta virt. eigenvalues -- 6.57792 6.61258 6.64030 6.67290 6.68000 Beta virt. eigenvalues -- 6.68543 6.69938 6.70774 6.72676 6.77289 Beta virt. eigenvalues -- 6.79211 6.79918 6.81535 6.84062 6.87557 Beta virt. eigenvalues -- 6.90675 6.93284 6.94010 6.95563 7.01956 Beta virt. eigenvalues -- 7.03440 7.04109 7.04358 7.09993 7.12809 Beta virt. eigenvalues -- 7.15514 7.19024 7.22539 7.26401 7.29906 Beta virt. eigenvalues -- 7.31447 7.37771 7.40518 7.44555 7.52455 Beta virt. eigenvalues -- 7.56748 7.61919 7.75744 7.86732 7.88997 Beta virt. eigenvalues -- 8.03703 8.22363 8.36564 8.44189 13.82982 Beta virt. eigenvalues -- 15.42413 15.57868 15.83293 17.63494 17.83752 Beta virt. eigenvalues -- 17.99298 18.03924 19.01341 20.00418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.453184 0.483789 -0.012555 -0.029781 -0.141312 -0.044503 2 C 0.483789 6.958158 0.265541 0.586509 -0.867313 -0.033258 3 H -0.012555 0.265541 0.460499 -0.066172 0.087774 0.011602 4 H -0.029781 0.586509 -0.066172 0.546700 -0.193373 0.031555 5 C -0.141312 -0.867313 0.087774 -0.193373 8.082612 -0.683866 6 C -0.044503 -0.033258 0.011602 0.031555 -0.683866 6.827316 7 H -0.038345 -0.069965 0.008106 -0.004632 -0.239996 0.313249 8 H 0.007864 0.074981 0.009745 0.008436 -0.170504 0.400573 9 C 0.000163 -0.025834 0.001767 -0.000689 0.122375 -0.118033 10 H -0.020261 -0.039384 -0.056286 0.013459 0.022951 -0.105385 11 C 0.009531 0.009121 0.001986 -0.002544 -0.005899 0.091027 12 H 0.002365 0.002261 0.000184 -0.000426 0.001731 -0.009781 13 H 0.000493 0.001791 -0.000559 -0.000168 -0.003134 -0.034899 14 H -0.000207 0.000805 0.000553 0.000019 -0.000004 0.000986 15 C 0.021155 -0.116867 -0.010496 -0.091854 -0.667559 -0.202994 16 H -0.005103 -0.016612 -0.008937 0.008619 0.056130 0.014740 17 H 0.001231 -0.005490 -0.002210 -0.007248 -0.112128 -0.057835 18 H 0.002932 -0.039878 0.003533 -0.027593 -0.183209 -0.007884 19 O 0.032387 0.132561 -0.007427 0.021240 -0.562690 -0.009903 20 O 0.007868 0.072382 0.001943 -0.011061 -0.226693 -0.017057 21 O -0.000019 0.007386 -0.004189 0.003119 -0.072492 0.044374 22 O -0.000870 0.003170 0.005174 -0.000507 -0.008476 -0.022902 23 H 0.000024 -0.002201 -0.000705 -0.000097 -0.000298 0.013540 7 8 9 10 11 12 1 H -0.038345 0.007864 0.000163 -0.020261 0.009531 0.002365 2 C -0.069965 0.074981 -0.025834 -0.039384 0.009121 0.002261 3 H 0.008106 0.009745 0.001767 -0.056286 0.001986 0.000184 4 H -0.004632 0.008436 -0.000689 0.013459 -0.002544 -0.000426 5 C -0.239996 -0.170504 0.122375 0.022951 -0.005899 0.001731 6 C 0.313249 0.400573 -0.118033 -0.105385 0.091027 -0.009781 7 H 0.834641 -0.184906 -0.044518 0.033526 -0.037966 -0.014330 8 H -0.184906 0.875369 -0.024616 -0.003839 -0.052603 -0.009609 9 C -0.044518 -0.024616 6.093222 0.179713 -0.507242 -0.031579 10 H 0.033526 -0.003839 0.179713 0.883185 -0.269135 -0.010866 11 C -0.037966 -0.052603 -0.507242 -0.269135 6.768503 0.476133 12 H -0.014330 -0.009609 -0.031579 -0.010866 0.476133 0.388178 13 H -0.003133 -0.018549 -0.052288 0.006755 0.395496 0.002876 14 H 0.005015 -0.001978 -0.012390 -0.031838 0.440427 -0.000930 15 C 0.035242 -0.140334 -0.018424 0.004670 0.002846 0.002130 16 H 0.003381 0.008655 -0.019928 0.014016 -0.004323 -0.000342 17 H 0.009110 -0.056762 0.010179 -0.001413 -0.000216 -0.000001 18 H 0.000855 -0.005905 0.000379 0.000251 0.001673 0.000257 19 O 0.041072 -0.008344 -0.021391 0.004997 -0.001155 0.000633 20 O -0.004197 -0.001764 -0.000249 -0.000208 -0.000715 -0.000133 21 O -0.015284 0.012584 -0.304326 0.031142 0.060614 -0.000535 22 O 0.032627 -0.039737 -0.122216 0.011827 -0.016286 -0.005151 23 H -0.001291 0.002224 0.027398 0.003730 -0.019094 0.000730 13 14 15 16 17 18 1 H 0.000493 -0.000207 0.021155 -0.005103 0.001231 0.002932 2 C 0.001791 0.000805 -0.116867 -0.016612 -0.005490 -0.039878 3 H -0.000559 0.000553 -0.010496 -0.008937 -0.002210 0.003533 4 H -0.000168 0.000019 -0.091854 0.008619 -0.007248 -0.027593 5 C -0.003134 -0.000004 -0.667559 0.056130 -0.112128 -0.183209 6 C -0.034899 0.000986 -0.202994 0.014740 -0.057835 -0.007884 7 H -0.003133 0.005015 0.035242 0.003381 0.009110 0.000855 8 H -0.018549 -0.001978 -0.140334 0.008655 -0.056762 -0.005905 9 C -0.052288 -0.012390 -0.018424 -0.019928 0.010179 0.000379 10 H 0.006755 -0.031838 0.004670 0.014016 -0.001413 0.000251 11 C 0.395496 0.440427 0.002846 -0.004323 -0.000216 0.001673 12 H 0.002876 -0.000930 0.002130 -0.000342 -0.000001 0.000257 13 H 0.412116 -0.019981 0.003515 0.000358 0.000981 0.000005 14 H -0.019981 0.380705 -0.000324 -0.000175 0.000031 0.000013 15 C 0.003515 -0.000324 7.031507 0.260235 0.526643 0.572053 16 H 0.000358 -0.000175 0.260235 0.392626 -0.010354 -0.046511 17 H 0.000981 0.000031 0.526643 -0.010354 0.422407 -0.005030 18 H 0.000005 0.000013 0.572053 -0.046511 -0.005030 0.471880 19 O 0.001261 -0.000101 0.127308 -0.001009 0.028390 0.016217 20 O -0.000167 0.000005 0.060761 -0.000198 0.008609 0.010240 21 O 0.003487 -0.018533 -0.001607 0.018142 -0.008113 -0.000905 22 O 0.025610 0.002464 0.007613 -0.019068 0.001552 0.008832 23 H 0.002285 -0.001782 0.002406 -0.001108 -0.000153 -0.000416 19 20 21 22 23 1 H 0.032387 0.007868 -0.000019 -0.000870 0.000024 2 C 0.132561 0.072382 0.007386 0.003170 -0.002201 3 H -0.007427 0.001943 -0.004189 0.005174 -0.000705 4 H 0.021240 -0.011061 0.003119 -0.000507 -0.000097 5 C -0.562690 -0.226693 -0.072492 -0.008476 -0.000298 6 C -0.009903 -0.017057 0.044374 -0.022902 0.013540 7 H 0.041072 -0.004197 -0.015284 0.032627 -0.001291 8 H -0.008344 -0.001764 0.012584 -0.039737 0.002224 9 C -0.021391 -0.000249 -0.304326 -0.122216 0.027398 10 H 0.004997 -0.000208 0.031142 0.011827 0.003730 11 C -0.001155 -0.000715 0.060614 -0.016286 -0.019094 12 H 0.000633 -0.000133 -0.000535 -0.005151 0.000730 13 H 0.001261 -0.000167 0.003487 0.025610 0.002285 14 H -0.000101 0.000005 -0.018533 0.002464 -0.001782 15 C 0.127308 0.060761 -0.001607 0.007613 0.002406 16 H -0.001009 -0.000198 0.018142 -0.019068 -0.001108 17 H 0.028390 0.008609 -0.008113 0.001552 -0.000153 18 H 0.016217 0.010240 -0.000905 0.008832 -0.000416 19 O 8.828495 -0.305813 -0.000405 0.002430 -0.000072 20 O -0.305813 8.852180 0.000383 -0.000188 0.000037 21 O -0.000405 0.000383 8.950357 -0.192212 0.023408 22 O 0.002430 -0.000188 -0.192212 8.537497 0.077483 23 H -0.000072 0.000037 0.023408 0.077483 0.756847 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005253 -0.010518 -0.004416 0.000539 0.001349 0.004355 2 C -0.010518 -0.078296 0.021776 -0.021977 0.071502 -0.001326 3 H -0.004416 0.021776 -0.004421 0.008425 -0.010859 0.000557 4 H 0.000539 -0.021977 0.008425 -0.015871 0.016109 -0.002085 5 C 0.001349 0.071502 -0.010859 0.016109 -0.090015 -0.047262 6 C 0.004355 -0.001326 0.000557 -0.002085 -0.047262 0.074185 7 H -0.000448 0.008458 -0.000673 0.001000 -0.002933 -0.006614 8 H -0.002008 -0.009461 0.002331 -0.001009 -0.045857 0.010371 9 C 0.000598 0.004157 0.000663 -0.000107 -0.005765 -0.013050 10 H 0.003492 0.000596 -0.002780 -0.000346 -0.010170 -0.004865 11 C 0.000070 -0.001477 -0.000468 0.000041 0.005484 0.003896 12 H 0.000216 -0.000371 -0.000337 0.000051 -0.000371 -0.004435 13 H -0.000049 -0.000239 -0.000003 0.000008 0.000425 0.000097 14 H 0.000018 0.000001 0.000023 -0.000013 0.000221 0.001450 15 C 0.002579 0.042837 -0.009846 0.012299 0.075906 -0.024004 16 H -0.000303 -0.007377 0.000477 -0.001442 -0.006803 -0.001091 17 H 0.000005 0.005081 -0.000142 0.000797 0.002993 0.004296 18 H 0.000502 0.007648 -0.001413 0.002615 0.010251 -0.003925 19 O 0.005419 -0.031070 -0.001671 -0.005139 0.019159 0.042729 20 O -0.005434 -0.001805 0.002338 0.002474 0.007136 -0.010904 21 O -0.000497 -0.000958 0.001129 -0.000143 -0.003562 0.001178 22 O 0.000087 0.000917 -0.000120 0.000095 0.001237 0.000400 23 H -0.000002 -0.000077 -0.000022 -0.000002 -0.000005 -0.000158 7 8 9 10 11 12 1 H -0.000448 -0.002008 0.000598 0.003492 0.000070 0.000216 2 C 0.008458 -0.009461 0.004157 0.000596 -0.001477 -0.000371 3 H -0.000673 0.002331 0.000663 -0.002780 -0.000468 -0.000337 4 H 0.001000 -0.001009 -0.000107 -0.000346 0.000041 0.000051 5 C -0.002933 -0.045857 -0.005765 -0.010170 0.005484 -0.000371 6 C -0.006614 0.010371 -0.013050 -0.004865 0.003896 -0.004435 7 H 0.007531 -0.005478 0.002029 0.001856 -0.000903 0.001744 8 H -0.005478 0.043666 0.009786 -0.007727 -0.008170 -0.005849 9 C 0.002029 0.009786 0.006261 -0.006300 -0.002287 0.002394 10 H 0.001856 -0.007727 -0.006300 0.022618 0.001401 0.004437 11 C -0.000903 -0.008170 -0.002287 0.001401 0.002819 -0.000376 12 H 0.001744 -0.005849 0.002394 0.004437 -0.000376 0.004945 13 H -0.000491 -0.001119 -0.000658 0.000731 0.000835 0.000675 14 H -0.000300 0.001051 0.000228 -0.001787 -0.000513 -0.001933 15 C -0.005585 0.010435 -0.002613 0.001373 0.000723 -0.000019 16 H 0.000359 -0.003328 0.000180 0.000855 0.000111 0.000060 17 H -0.000229 0.003800 -0.000239 -0.000234 -0.000240 -0.000049 18 H -0.000474 0.001050 -0.000077 -0.000116 0.000121 -0.000014 19 O -0.002537 0.003684 0.002489 0.001971 -0.000055 0.000323 20 O 0.001544 0.000235 -0.000282 -0.000162 -0.000122 -0.000058 21 O -0.000627 0.004877 0.002694 -0.005033 -0.001743 -0.001267 22 O -0.000056 -0.000310 -0.002261 0.000494 0.000972 0.000288 23 H 0.000018 -0.000182 0.000315 0.000161 -0.000061 0.000031 13 14 15 16 17 18 1 H -0.000049 0.000018 0.002579 -0.000303 0.000005 0.000502 2 C -0.000239 0.000001 0.042837 -0.007377 0.005081 0.007648 3 H -0.000003 0.000023 -0.009846 0.000477 -0.000142 -0.001413 4 H 0.000008 -0.000013 0.012299 -0.001442 0.000797 0.002615 5 C 0.000425 0.000221 0.075906 -0.006803 0.002993 0.010251 6 C 0.000097 0.001450 -0.024004 -0.001091 0.004296 -0.003925 7 H -0.000491 -0.000300 -0.005585 0.000359 -0.000229 -0.000474 8 H -0.001119 0.001051 0.010435 -0.003328 0.003800 0.001050 9 C -0.000658 0.000228 -0.002613 0.000180 -0.000239 -0.000077 10 H 0.000731 -0.001787 0.001373 0.000855 -0.000234 -0.000116 11 C 0.000835 -0.000513 0.000723 0.000111 -0.000240 0.000121 12 H 0.000675 -0.001933 -0.000019 0.000060 -0.000049 -0.000014 13 H 0.000885 -0.000782 -0.000121 -0.000008 0.000023 -0.000015 14 H -0.000782 0.001963 -0.000068 -0.000018 -0.000015 0.000008 15 C -0.000121 -0.000068 -0.064289 0.018026 -0.015532 -0.013087 16 H -0.000008 -0.000018 0.018026 -0.006399 0.001750 0.004596 17 H 0.000023 -0.000015 -0.015532 0.001750 0.001345 -0.002364 18 H -0.000015 0.000008 -0.013087 0.004596 -0.002364 -0.006138 19 O -0.000004 -0.000015 -0.033968 0.000376 0.002193 -0.004066 20 O -0.000037 -0.000006 0.003044 0.001745 -0.004852 0.000986 21 O -0.000322 0.000736 0.001108 -0.000839 0.000782 0.000060 22 O 0.000233 -0.000243 -0.001282 0.000437 -0.000375 -0.000154 23 H 0.000001 -0.000041 0.000083 -0.000022 0.000019 0.000009 19 20 21 22 23 1 H 0.005419 -0.005434 -0.000497 0.000087 -0.000002 2 C -0.031070 -0.001805 -0.000958 0.000917 -0.000077 3 H -0.001671 0.002338 0.001129 -0.000120 -0.000022 4 H -0.005139 0.002474 -0.000143 0.000095 -0.000002 5 C 0.019159 0.007136 -0.003562 0.001237 -0.000005 6 C 0.042729 -0.010904 0.001178 0.000400 -0.000158 7 H -0.002537 0.001544 -0.000627 -0.000056 0.000018 8 H 0.003684 0.000235 0.004877 -0.000310 -0.000182 9 C 0.002489 -0.000282 0.002694 -0.002261 0.000315 10 H 0.001971 -0.000162 -0.005033 0.000494 0.000161 11 C -0.000055 -0.000122 -0.001743 0.000972 -0.000061 12 H 0.000323 -0.000058 -0.001267 0.000288 0.000031 13 H -0.000004 -0.000037 -0.000322 0.000233 0.000001 14 H -0.000015 -0.000006 0.000736 -0.000243 -0.000041 15 C -0.033968 0.003044 0.001108 -0.001282 0.000083 16 H 0.000376 0.001745 -0.000839 0.000437 -0.000022 17 H 0.002193 -0.004852 0.000782 -0.000375 0.000019 18 H -0.004066 0.000986 0.000060 -0.000154 0.000009 19 O 0.473319 -0.178382 0.000111 -0.000127 -0.000001 20 O -0.178382 0.889361 -0.000031 -0.000001 0.000002 21 O 0.000111 -0.000031 0.002354 -0.000097 -0.000104 22 O -0.000127 -0.000001 -0.000097 -0.000051 0.000000 23 H -0.000001 0.000002 -0.000104 0.000000 0.000034 Mulliken charges and spin densities: 1 2 1 H 0.269972 0.000806 2 C -1.381654 -0.001978 3 H 0.311128 0.000549 4 H 0.216489 -0.003680 5 C 1.765372 -0.011830 6 C -0.400664 0.023798 7 H 0.341739 -0.002809 8 H 0.319018 0.000789 9 C 0.868525 -0.001845 10 H 0.328390 0.000466 11 C -1.340179 0.000057 12 H 0.206204 0.000081 13 H 0.275847 0.000065 14 H 0.257219 -0.000033 15 C -1.407623 -0.002001 16 H 0.356767 0.001341 17 H 0.257820 -0.001190 18 H 0.228212 -0.003998 19 O -0.318682 0.294737 20 O -0.445967 0.706791 21 O -0.536373 -0.000194 22 O -0.288667 0.000081 23 H 0.117104 -0.000004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.584065 -0.004303 5 C 1.765372 -0.011830 6 C 0.260093 0.021778 9 C 1.196916 -0.001379 11 C -0.600908 0.000170 15 C -0.564825 -0.005848 19 O -0.318682 0.294737 20 O -0.445967 0.706791 21 O -0.536373 -0.000194 22 O -0.171563 0.000078 APT charges: 1 1 H -0.005052 2 C -0.051031 3 H 0.023656 4 H 0.024244 5 C 0.463956 6 C -0.043017 7 H 0.001744 8 H 0.001683 9 C 0.468984 10 H -0.024015 11 C -0.019454 12 H 0.009999 13 H 0.006544 14 H -0.015698 15 C -0.052889 16 H 0.046471 17 H 0.002709 18 H 0.016097 19 O -0.321310 20 O -0.146538 21 O -0.342985 22 O -0.294273 23 H 0.250173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.008182 5 C 0.463956 6 C -0.039590 9 C 0.444969 11 C -0.018609 15 C 0.012388 19 O -0.321310 20 O -0.146538 21 O -0.342985 22 O -0.044099 Electronic spatial extent (au): = 1728.4938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9960 Y= -0.8276 Z= 0.7252 Tot= 4.1447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2928 YY= -60.1206 ZZ= -61.4915 XY= 1.6835 XZ= 4.9553 YZ= -1.8385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3245 YY= 1.8478 ZZ= 0.4768 XY= 1.6835 XZ= 4.9553 YZ= -1.8385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.2234 YYY= 1.5929 ZZZ= -3.5281 XYY= -2.8600 XXY= 15.8554 XXZ= 2.8599 XZZ= 0.3226 YZZ= 2.0429 YYZ= -0.9954 XYZ= 0.9919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1422.4467 YYYY= -433.6394 ZZZZ= -280.3433 XXXY= -59.3430 XXXZ= 38.8094 YYYX= -27.1031 YYYZ= -0.1679 ZZZX= -7.8121 ZZZY= -3.5377 XXYY= -289.8209 XXZZ= -289.9052 YYZZ= -120.6814 XXYZ= -15.8610 YYXZ= -0.3222 ZZXY= -4.5092 N-N= 6.049291126197D+02 E-N=-2.467848063488D+03 KE= 5.340834852557D+02 Exact polarizability: 108.781 1.642 89.513 1.902 -1.698 83.337 Approx polarizability: 105.766 -0.097 97.430 1.646 -2.005 97.040 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.94244 -0.33629 -0.31436 2 C(13) 0.00290 3.26157 1.16381 1.08794 3 H(1) -0.00036 -1.59488 -0.56909 -0.53200 4 H(1) -0.00022 -1.00025 -0.35691 -0.33365 5 C(13) -0.00935 -10.50573 -3.74871 -3.50434 6 C(13) -0.00108 -1.21899 -0.43496 -0.40661 7 H(1) -0.00019 -0.85068 -0.30355 -0.28376 8 H(1) -0.00002 -0.08404 -0.02999 -0.02803 9 C(13) -0.00081 -0.90712 -0.32368 -0.30258 10 H(1) 0.00007 0.30297 0.10811 0.10106 11 C(13) -0.00007 -0.08082 -0.02884 -0.02696 12 H(1) 0.00000 0.00732 0.00261 0.00244 13 H(1) 0.00000 -0.00172 -0.00062 -0.00058 14 H(1) -0.00002 -0.07413 -0.02645 -0.02473 15 C(13) 0.00227 2.55258 0.91082 0.85145 16 H(1) -0.00043 -1.91465 -0.68319 -0.63866 17 H(1) -0.00023 -1.03286 -0.36855 -0.34452 18 H(1) -0.00014 -0.62079 -0.22151 -0.20707 19 O(17) 0.03944 -23.90835 -8.53110 -7.97497 20 O(17) 0.04015 -24.33974 -8.68502 -8.11886 21 O(17) 0.00006 -0.03901 -0.01392 -0.01301 22 O(17) -0.00001 0.00599 0.00214 0.00200 23 H(1) 0.00000 -0.00271 -0.00097 -0.00090 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001645 -0.002296 0.003941 2 Atom -0.004587 -0.015135 0.019722 3 Atom 0.000898 -0.003311 0.002413 4 Atom -0.004104 -0.008753 0.012857 5 Atom 0.008304 -0.005447 -0.002857 6 Atom 0.009566 -0.004089 -0.005477 7 Atom 0.008018 -0.002367 -0.005651 8 Atom 0.007650 -0.004247 -0.003403 9 Atom 0.002317 -0.001061 -0.001256 10 Atom 0.002237 -0.001424 -0.000812 11 Atom 0.001596 -0.000787 -0.000810 12 Atom 0.001353 -0.000505 -0.000847 13 Atom 0.001528 -0.000749 -0.000779 14 Atom 0.001017 -0.000500 -0.000517 15 Atom -0.004368 0.017427 -0.013059 16 Atom 0.001798 0.000551 -0.002349 17 Atom 0.000799 0.003860 -0.004659 18 Atom -0.002334 0.008017 -0.005683 19 Atom -0.802059 0.564205 0.237854 20 Atom -1.462788 1.036910 0.425878 21 Atom 0.001775 -0.000899 -0.000876 22 Atom 0.001662 -0.000683 -0.000978 23 Atom 0.001065 -0.000454 -0.000611 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002786 -0.005563 -0.004744 2 Atom -0.000072 0.000779 0.000214 3 Atom -0.001236 -0.004368 0.001235 4 Atom 0.000065 -0.007073 0.002610 5 Atom -0.004777 -0.008159 0.002278 6 Atom 0.000744 -0.001391 -0.000861 7 Atom 0.006636 0.000453 -0.000103 8 Atom -0.000597 0.003173 -0.000179 9 Atom 0.000241 -0.000194 -0.000021 10 Atom 0.000624 -0.001694 -0.000249 11 Atom 0.000366 -0.000206 -0.000076 12 Atom 0.000914 -0.000052 -0.000041 13 Atom 0.000273 0.000295 0.000031 14 Atom 0.000245 -0.000202 -0.000045 15 Atom -0.003599 -0.002316 0.006221 16 Atom -0.003830 -0.002561 0.002086 17 Atom -0.007481 0.001778 -0.002276 18 Atom -0.007696 -0.002842 0.007126 19 Atom -0.235203 0.142542 -1.211404 20 Atom -0.379640 0.308522 -2.190439 21 Atom -0.000820 -0.001038 0.000293 22 Atom -0.000965 -0.000081 0.000042 23 Atom -0.000518 -0.000048 0.000016 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.728 -0.973 -0.910 0.7411 0.2882 0.6064 1 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 -0.4739 0.8643 0.1685 Bcc 0.0099 5.262 1.877 1.755 -0.4755 -0.4122 0.7771 Baa -0.0151 -2.031 -0.725 -0.678 0.0073 1.0000 -0.0063 2 C(13) Bbb -0.0046 -0.619 -0.221 -0.206 0.9995 -0.0075 -0.0319 Bcc 0.0197 2.650 0.946 0.884 0.0320 0.0061 0.9995 Baa -0.0036 -1.946 -0.695 -0.649 0.2402 0.9704 -0.0246 3 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.7334 -0.1648 0.6595 Bcc 0.0064 3.415 1.219 1.139 -0.6359 0.1765 0.7513 Baa -0.0093 -4.979 -1.777 -1.661 -0.2831 0.9379 -0.2006 4 H(1) Bbb -0.0063 -3.378 -1.205 -1.127 0.8987 0.3324 0.2861 Bcc 0.0157 8.357 2.982 2.787 -0.3350 0.0993 0.9370 Baa -0.0073 -0.976 -0.348 -0.325 0.5188 0.4527 0.7252 5 C(13) Bbb -0.0068 -0.909 -0.324 -0.303 -0.0129 0.8523 -0.5228 Bcc 0.0140 1.885 0.672 0.629 0.8548 -0.2619 -0.4480 Baa -0.0059 -0.798 -0.285 -0.266 0.0629 0.3987 0.9149 6 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 -0.0918 0.9152 -0.3925 Bcc 0.0097 1.307 0.466 0.436 0.9938 0.0593 -0.0942 Baa -0.0059 -3.160 -1.128 -1.054 -0.3079 0.5961 0.7415 7 H(1) Bbb -0.0053 -2.848 -1.016 -0.950 -0.3118 0.6731 -0.6706 Bcc 0.0113 6.007 2.144 2.004 0.8989 0.4376 0.0214 Baa -0.0043 -2.287 -0.816 -0.763 -0.0745 0.8910 0.4478 8 H(1) Bbb -0.0042 -2.262 -0.807 -0.755 -0.2512 -0.4513 0.8563 Bcc 0.0085 4.549 1.623 1.517 0.9651 -0.0487 0.2574 Baa -0.0013 -0.170 -0.061 -0.057 0.0513 0.0426 0.9978 9 C(13) Bbb -0.0011 -0.145 -0.052 -0.048 -0.0731 0.9966 -0.0388 Bcc 0.0023 0.315 0.112 0.105 0.9960 0.0709 -0.0542 Baa -0.0016 -0.843 -0.301 -0.281 0.4243 -0.4272 0.7985 10 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.0542 0.8922 0.4485 Bcc 0.0031 1.649 0.588 0.550 0.9039 0.1470 -0.4017 Baa -0.0009 -0.118 -0.042 -0.039 -0.0576 0.7566 0.6514 11 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 0.1626 -0.6367 0.7538 Bcc 0.0017 0.224 0.080 0.075 0.9850 0.1493 -0.0864 Baa -0.0009 -0.474 -0.169 -0.158 -0.3354 0.8457 0.4150 12 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.1782 -0.3756 0.9095 Bcc 0.0017 0.922 0.329 0.308 0.9251 0.3790 -0.0247 Baa -0.0008 -0.436 -0.155 -0.145 -0.1353 0.0951 0.9862 13 H(1) Bbb -0.0008 -0.416 -0.149 -0.139 -0.1028 0.9887 -0.1095 Bcc 0.0016 0.852 0.304 0.284 0.9855 0.1162 0.1240 Baa -0.0006 -0.296 -0.106 -0.099 -0.0046 0.6534 0.7570 14 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.2016 0.7408 -0.6407 Bcc 0.0011 0.578 0.206 0.193 0.9795 0.1556 -0.1283 Baa -0.0145 -1.951 -0.696 -0.651 0.1608 -0.1711 0.9720 15 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 0.9729 0.1932 -0.1269 Bcc 0.0193 2.592 0.925 0.865 -0.1661 0.9661 0.1975 Baa -0.0036 -1.928 -0.688 -0.643 0.3172 -0.1751 0.9320 16 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.6246 0.7781 -0.0664 Bcc 0.0063 3.369 1.202 1.124 0.7136 -0.6032 -0.3562 Baa -0.0053 -2.846 -1.016 -0.949 0.6492 0.6327 0.4222 17 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 -0.4398 -0.1406 0.8870 Bcc 0.0105 5.610 2.002 1.871 -0.6206 0.7615 -0.1869 Baa -0.0088 -4.679 -1.670 -1.561 -0.1300 -0.4373 0.8898 18 H(1) Bbb -0.0062 -3.292 -1.175 -1.098 0.8940 0.3363 0.2959 Bcc 0.0149 7.971 2.844 2.659 -0.4287 0.8340 0.3473 Baa -0.8742 63.253 22.570 21.099 0.7412 0.4992 0.4488 19 O(17) Bbb -0.7791 56.377 20.117 18.805 0.6622 -0.4345 -0.6104 Bcc 1.6533 -119.630 -42.687 -39.904 -0.1097 0.7497 -0.6527 Baa -1.5227 110.182 39.316 36.753 0.9275 0.3129 0.2048 20 O(17) Bbb -1.4739 106.653 38.056 35.575 -0.3577 0.5826 0.7298 Bcc 2.9966 -216.835 -77.372 -72.328 -0.1090 0.7501 -0.6522 Baa -0.0012 0.089 0.032 0.030 0.3037 -0.0861 0.9489 21 O(17) Bbb -0.0011 0.082 0.029 0.027 0.2716 0.9624 0.0004 Bcc 0.0024 -0.171 -0.061 -0.057 0.9132 -0.2576 -0.3157 Baa -0.0010 0.075 0.027 0.025 0.3222 0.9184 -0.2294 22 O(17) Bbb -0.0010 0.071 0.025 0.024 0.1052 0.2061 0.9729 Bcc 0.0020 -0.146 -0.052 -0.049 0.9408 -0.3376 -0.0302 Baa -0.0006 -0.328 -0.117 -0.109 0.2257 0.7854 -0.5763 23 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 0.1912 0.5444 0.8167 Bcc 0.0012 0.654 0.233 0.218 0.9553 -0.2945 -0.0273 --------------------------------------------------------------------------------- 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 --- -8.2189 -0.0008 -0.0007 -0.0006 5.3700 9.4456 Low frequencies --- 45.0016 91.5680 126.7572 Diagonal vibrational polarizability: 10.9057249 46.6559329 32.3999730 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 -- 44.9347 91.5549 126.7571 Red. masses -- 3.9632 4.7538 5.9167 Frc consts -- 0.0047 0.0235 0.0560 IR Inten -- 1.6890 0.4444 1.1104 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.20 -0.11 -0.13 -0.02 -0.08 0.20 0.01 -0.17 2 6 0.11 -0.19 0.00 0.00 -0.03 -0.05 0.04 0.02 -0.11 3 1 0.16 -0.27 0.11 0.05 0.04 -0.04 -0.02 -0.12 -0.08 4 1 0.13 -0.22 -0.02 0.03 -0.15 -0.04 -0.01 0.15 -0.09 5 6 0.02 -0.04 0.07 0.05 0.05 -0.04 -0.05 0.06 -0.07 6 6 0.00 0.00 0.08 0.01 0.17 -0.08 -0.02 -0.03 -0.02 7 1 -0.04 -0.01 0.10 -0.02 0.19 -0.24 0.03 -0.03 0.03 8 1 0.02 -0.02 0.06 -0.04 0.31 -0.01 -0.07 -0.09 -0.04 9 6 -0.02 0.07 0.05 0.05 0.07 -0.01 0.01 -0.04 0.02 10 1 -0.03 0.19 0.11 0.14 0.10 -0.02 0.05 -0.02 0.02 11 6 0.01 -0.03 0.12 0.09 -0.06 0.08 -0.02 -0.05 0.09 12 1 0.02 -0.04 0.26 0.16 -0.05 0.15 0.00 -0.04 0.03 13 1 0.04 -0.16 0.06 0.02 -0.15 0.05 -0.12 -0.03 0.12 14 1 -0.01 0.04 0.08 0.10 -0.08 0.10 0.03 -0.10 0.17 15 6 -0.01 -0.02 0.23 0.15 0.06 0.03 -0.16 0.08 -0.01 16 1 0.04 -0.08 0.36 0.07 0.06 -0.08 0.01 0.05 0.25 17 1 -0.13 0.10 0.28 0.32 0.10 0.01 -0.48 0.13 0.05 18 1 0.02 -0.05 0.18 0.11 0.01 0.19 -0.06 0.07 -0.27 19 8 -0.03 0.07 -0.07 0.03 0.02 -0.04 -0.05 0.24 -0.19 20 8 -0.02 0.06 -0.10 0.07 -0.21 0.11 0.01 -0.25 0.28 21 8 -0.05 0.10 -0.11 -0.05 0.04 -0.01 0.02 -0.03 0.01 22 8 0.00 -0.03 -0.21 -0.33 -0.05 0.00 0.19 0.00 -0.01 23 1 0.00 -0.03 -0.27 -0.34 -0.19 0.14 0.19 0.06 -0.11 4 5 6 A A A Frequencies -- 161.2499 164.8159 226.9023 Red. masses -- 2.7878 4.0117 1.0657 Frc consts -- 0.0427 0.0642 0.0323 IR Inten -- 0.2914 3.5189 6.5875 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.08 0.07 -0.15 0.09 0.08 -0.08 0.00 -0.01 2 6 0.17 0.09 0.05 -0.02 0.08 0.04 -0.03 0.00 -0.01 3 1 0.12 -0.02 0.07 0.04 0.19 0.04 -0.01 0.03 -0.01 4 1 0.13 0.25 0.01 0.02 -0.02 0.01 -0.01 -0.05 -0.01 5 6 0.04 0.02 0.06 -0.01 0.08 0.04 -0.01 0.00 -0.01 6 6 0.04 -0.05 0.14 -0.03 0.15 0.03 -0.01 0.01 -0.01 7 1 0.04 -0.06 0.26 0.00 0.18 -0.10 -0.01 0.02 -0.05 8 1 0.09 -0.16 0.08 -0.07 0.24 0.08 -0.03 0.04 0.01 9 6 -0.04 0.01 0.02 -0.03 -0.02 0.02 0.01 0.00 0.01 10 1 -0.17 -0.03 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 11 6 0.04 0.06 -0.19 0.10 -0.17 -0.03 0.01 -0.01 -0.01 12 1 0.00 0.05 -0.13 0.30 -0.11 -0.13 -0.20 -0.12 0.51 13 1 0.27 0.07 -0.23 0.03 -0.12 0.00 0.37 -0.37 -0.23 14 1 -0.08 0.12 -0.37 0.09 -0.39 -0.03 -0.14 0.44 -0.27 15 6 -0.03 0.01 0.00 0.10 0.08 0.05 0.00 0.01 0.00 16 1 0.08 0.01 0.16 0.03 0.11 -0.06 -0.03 0.01 -0.05 17 1 -0.26 -0.02 0.03 0.27 0.10 0.04 0.06 0.01 -0.01 18 1 0.03 0.04 -0.21 0.07 0.04 0.20 -0.02 0.01 0.05 19 8 -0.03 0.01 -0.03 -0.10 -0.04 0.01 -0.01 0.01 -0.01 20 8 0.02 -0.12 -0.05 -0.04 -0.11 -0.14 -0.01 0.00 0.01 21 8 -0.07 0.00 0.02 -0.19 -0.07 0.02 0.01 -0.01 0.02 22 8 -0.10 -0.01 0.02 0.20 0.04 0.00 0.03 0.00 0.03 23 1 -0.11 -0.10 -0.01 0.18 -0.01 -0.34 0.01 -0.19 -0.12 7 8 9 A A A Frequencies -- 239.6777 246.9730 267.9279 Red. masses -- 1.4301 2.0357 1.2148 Frc consts -- 0.0484 0.0732 0.0514 IR Inten -- 1.4642 48.8598 58.4687 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 0.01 -0.22 0.07 0.11 0.20 -0.04 -0.08 2 6 -0.08 0.03 0.02 -0.02 0.05 0.04 0.02 -0.02 -0.02 3 1 -0.17 -0.04 -0.02 0.10 0.23 0.04 -0.08 -0.18 -0.02 4 1 -0.13 0.13 0.10 0.06 -0.11 -0.04 -0.05 0.13 0.04 5 6 -0.02 0.03 0.01 -0.02 0.04 0.03 0.01 -0.01 -0.01 6 6 0.00 0.03 -0.04 0.01 0.00 0.02 -0.01 0.01 0.00 7 1 0.03 0.05 -0.10 0.06 0.01 0.00 -0.04 0.01 -0.01 8 1 -0.01 0.08 -0.02 0.00 0.00 0.02 -0.01 0.02 0.00 9 6 0.03 -0.01 -0.02 0.01 -0.04 0.01 -0.02 0.02 0.00 10 1 0.05 -0.03 -0.04 0.00 -0.07 0.00 -0.01 0.04 0.01 11 6 0.01 -0.01 0.01 -0.03 0.06 -0.03 0.03 -0.07 0.00 12 1 -0.01 -0.02 0.06 -0.11 0.03 -0.03 0.06 -0.08 0.17 13 1 0.02 -0.05 -0.01 0.04 0.10 -0.03 0.11 -0.20 -0.06 14 1 0.01 0.04 0.01 -0.04 0.14 -0.06 -0.02 0.00 -0.08 15 6 0.04 0.03 0.05 0.01 0.05 0.07 0.00 -0.02 -0.03 16 1 0.37 0.08 0.48 -0.14 0.03 -0.13 0.02 -0.01 0.00 17 1 -0.46 0.12 0.14 0.27 0.06 0.03 -0.05 -0.03 -0.03 18 1 0.25 -0.10 -0.40 -0.08 0.04 0.31 0.01 0.00 -0.08 19 8 -0.03 -0.03 0.04 -0.06 0.05 -0.03 0.02 -0.02 0.01 20 8 -0.02 -0.01 -0.05 -0.03 -0.05 -0.04 0.00 0.02 0.02 21 8 0.08 -0.01 -0.01 0.11 -0.02 0.00 -0.05 0.00 0.00 22 8 -0.01 -0.04 -0.01 0.01 -0.15 -0.07 0.00 0.04 -0.01 23 1 0.00 -0.01 0.08 0.09 0.53 0.46 0.08 0.75 0.44 10 11 12 A A A Frequencies -- 281.0246 299.5098 326.5175 Red. masses -- 1.2599 2.5386 3.0484 Frc consts -- 0.0586 0.1342 0.1915 IR Inten -- 0.5601 4.0126 0.3328 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 -0.03 -0.14 -0.23 0.00 0.00 -0.04 -0.16 -0.25 2 6 0.02 0.01 -0.01 0.07 -0.02 -0.04 -0.08 -0.14 -0.05 3 1 -0.28 -0.40 -0.05 0.28 0.21 0.03 -0.16 -0.29 -0.03 4 1 -0.17 0.44 0.16 0.20 -0.29 -0.17 -0.12 -0.15 0.09 5 6 0.01 0.02 0.00 0.03 0.01 -0.02 -0.03 0.01 -0.01 6 6 -0.02 0.03 -0.01 -0.05 0.05 0.02 -0.03 0.04 0.09 7 1 -0.01 0.05 -0.08 -0.06 0.05 -0.05 -0.04 0.04 0.09 8 1 -0.03 0.09 0.02 -0.09 0.09 0.05 -0.11 0.02 0.09 9 6 -0.02 -0.02 0.00 -0.08 -0.03 0.04 0.04 0.06 0.14 10 1 -0.01 -0.05 -0.01 -0.08 -0.07 0.02 -0.01 0.03 0.14 11 6 -0.07 0.04 0.02 -0.13 0.06 -0.01 0.18 0.06 -0.07 12 1 -0.15 0.02 0.00 -0.25 0.03 -0.02 0.34 0.11 -0.21 13 1 -0.08 0.06 0.03 -0.07 0.11 0.00 0.31 0.20 -0.04 14 1 -0.05 0.10 0.05 -0.13 0.16 -0.02 0.08 -0.16 -0.22 15 6 0.06 0.02 0.01 0.14 0.01 -0.06 0.03 0.00 -0.13 16 1 -0.03 0.03 -0.12 0.35 0.12 0.15 0.06 0.11 -0.17 17 1 0.25 0.02 -0.02 -0.11 0.00 -0.03 0.01 -0.13 -0.16 18 1 0.01 0.00 0.17 0.29 -0.11 -0.33 0.06 0.00 -0.21 19 8 0.00 -0.01 0.01 0.07 0.01 -0.01 -0.07 0.01 -0.01 20 8 0.00 0.00 0.00 0.03 0.07 0.07 -0.10 0.04 0.05 21 8 -0.01 -0.02 0.01 -0.14 -0.06 0.05 0.03 0.07 0.08 22 8 0.02 -0.07 -0.02 0.03 -0.11 -0.03 0.02 -0.12 -0.04 23 1 0.01 -0.12 -0.09 0.05 0.13 -0.02 0.02 -0.10 -0.03 13 14 15 A A A Frequencies -- 351.8931 361.2616 415.7438 Red. masses -- 2.4765 4.1476 2.6645 Frc consts -- 0.1807 0.3189 0.2713 IR Inten -- 2.0641 7.0526 0.3641 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.00 -0.02 -0.25 -0.02 -0.03 0.07 0.18 0.27 2 6 0.16 0.00 -0.02 -0.19 -0.02 0.00 -0.01 0.15 -0.06 3 1 0.31 0.01 0.14 -0.33 -0.02 -0.16 -0.07 0.30 -0.22 4 1 0.23 -0.03 -0.24 -0.25 -0.05 0.25 -0.06 0.33 -0.11 5 6 -0.01 0.00 0.01 0.07 0.01 -0.03 0.00 -0.12 -0.12 6 6 -0.03 0.14 -0.09 0.03 0.04 0.01 -0.06 -0.03 -0.04 7 1 -0.08 0.17 -0.39 -0.04 0.03 0.01 -0.17 -0.05 -0.08 8 1 -0.08 0.41 0.05 -0.02 0.04 0.02 -0.13 0.01 -0.01 9 6 0.04 0.02 -0.01 0.02 0.05 0.07 0.00 0.04 0.07 10 1 0.12 -0.02 -0.04 0.02 0.02 0.06 0.02 0.04 0.06 11 6 0.03 0.04 0.00 0.02 0.11 0.03 0.08 0.03 -0.02 12 1 0.00 0.04 -0.02 -0.06 0.09 0.00 0.16 0.06 -0.06 13 1 0.03 0.06 0.00 0.07 0.16 0.04 0.16 0.08 -0.02 14 1 0.03 0.06 0.00 0.01 0.16 0.01 0.01 -0.06 -0.11 15 6 -0.17 0.00 -0.01 -0.18 0.01 0.01 0.02 -0.11 0.13 16 1 -0.23 -0.14 0.02 -0.26 -0.20 0.07 0.03 -0.26 0.25 17 1 -0.27 -0.02 0.00 -0.31 0.03 0.04 0.05 0.18 0.21 18 1 -0.23 0.17 -0.04 -0.27 0.23 0.00 0.02 -0.23 0.28 19 8 -0.02 -0.12 0.11 0.16 -0.01 0.00 0.04 -0.06 -0.10 20 8 -0.04 -0.01 0.03 0.23 -0.08 -0.13 -0.05 0.05 0.07 21 8 0.02 0.00 0.01 -0.14 0.00 0.07 -0.03 0.04 0.05 22 8 0.03 -0.06 -0.02 0.03 -0.09 -0.03 0.01 -0.03 -0.01 23 1 0.03 -0.04 -0.03 0.05 0.13 -0.05 0.01 0.01 -0.03 16 17 18 A A A Frequencies -- 447.1746 495.1979 602.4167 Red. masses -- 2.5029 3.5903 2.6010 Frc consts -- 0.2949 0.5187 0.5561 IR Inten -- 2.3298 22.9729 0.8941 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.36 -0.01 -0.01 0.05 0.07 0.00 0.07 2 6 0.00 0.00 0.18 0.00 -0.01 0.03 0.02 0.00 0.04 3 1 -0.08 0.08 0.05 -0.03 0.00 -0.01 0.07 -0.01 0.09 4 1 -0.05 0.10 0.22 -0.02 0.00 0.08 0.03 0.03 -0.06 5 6 0.03 -0.11 0.11 0.05 -0.02 0.00 -0.03 -0.01 0.02 6 6 -0.02 0.08 -0.03 0.16 -0.03 -0.06 0.01 0.02 -0.10 7 1 -0.12 0.12 -0.41 0.15 -0.07 0.18 -0.09 -0.08 0.34 8 1 -0.02 0.45 0.14 0.30 -0.20 -0.17 0.31 -0.30 -0.30 9 6 0.01 0.00 -0.01 0.19 0.03 -0.08 -0.06 0.20 -0.15 10 1 0.02 -0.01 -0.02 0.29 0.04 -0.10 0.06 0.01 -0.25 11 6 0.00 0.00 0.00 0.10 0.16 0.09 -0.03 -0.02 -0.03 12 1 0.00 0.00 -0.01 -0.21 0.08 0.08 0.27 0.03 0.21 13 1 -0.03 0.00 0.01 0.03 0.20 0.13 -0.25 -0.34 -0.11 14 1 0.01 -0.01 0.02 0.23 0.45 0.25 0.02 -0.19 0.06 15 6 0.00 -0.16 -0.07 0.02 -0.03 -0.01 0.00 -0.04 0.00 16 1 0.02 -0.04 -0.13 0.03 -0.03 0.01 0.02 0.03 -0.03 17 1 -0.05 -0.39 -0.12 -0.03 -0.05 -0.01 0.03 -0.08 -0.02 18 1 0.02 -0.10 -0.22 0.03 0.00 -0.06 0.02 -0.07 -0.02 19 8 -0.01 0.13 -0.10 -0.11 0.00 -0.02 -0.01 0.03 0.02 20 8 0.01 0.01 -0.01 -0.14 0.01 0.03 0.01 -0.01 -0.01 21 8 0.01 0.00 -0.01 -0.19 -0.12 -0.02 -0.01 0.08 0.13 22 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 -0.14 0.03 23 1 0.00 -0.01 -0.01 0.01 0.18 -0.03 0.05 -0.06 -0.03 19 20 21 A A A Frequencies -- 628.1251 768.8174 798.2479 Red. masses -- 2.8495 4.9144 3.8058 Frc consts -- 0.6624 1.7115 1.4288 IR Inten -- 0.2670 3.4940 11.2773 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 0.02 0.13 -0.08 0.30 0.03 0.04 -0.22 2 6 0.01 -0.01 0.02 0.01 -0.07 0.27 -0.07 0.05 -0.11 3 1 -0.20 0.07 -0.26 0.11 -0.13 0.43 0.06 -0.04 0.09 4 1 -0.07 -0.11 0.39 0.04 -0.01 0.12 -0.01 0.08 -0.32 5 6 0.22 0.01 -0.03 -0.15 0.02 0.04 -0.19 0.06 0.10 6 6 0.10 0.10 0.12 -0.10 -0.05 -0.09 0.00 0.19 0.22 7 1 0.09 0.10 0.11 -0.09 -0.07 0.05 0.08 0.18 0.40 8 1 0.17 0.08 0.10 -0.10 -0.15 -0.13 0.12 0.03 0.12 9 6 -0.04 0.02 -0.04 0.00 0.00 -0.01 0.01 0.05 -0.08 10 1 -0.15 -0.05 -0.05 0.12 0.03 -0.02 -0.09 -0.01 -0.08 11 6 -0.10 -0.06 -0.04 0.05 0.03 0.03 0.05 0.04 0.00 12 1 -0.04 -0.06 0.05 0.07 0.04 0.00 0.00 0.02 0.12 13 1 -0.24 -0.18 -0.05 0.13 0.07 0.03 -0.19 -0.08 0.00 14 1 -0.03 -0.08 0.06 0.01 0.02 -0.04 0.21 0.14 0.23 15 6 0.00 0.05 -0.01 -0.02 0.25 -0.02 -0.04 -0.14 0.04 16 1 -0.15 -0.28 0.05 0.02 0.39 -0.06 0.02 0.07 -0.04 17 1 -0.20 0.07 0.03 0.04 0.25 -0.03 0.05 -0.26 0.00 18 1 -0.15 0.39 -0.01 0.01 0.15 -0.01 0.03 -0.29 0.01 19 8 0.00 -0.11 -0.12 0.15 -0.19 -0.25 0.09 -0.07 -0.10 20 8 -0.11 0.03 0.06 -0.01 0.04 0.05 0.02 0.02 0.01 21 8 0.04 0.02 0.01 0.00 -0.02 -0.02 0.05 -0.11 -0.09 22 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 23 1 0.01 -0.05 0.02 0.00 0.00 0.00 0.01 -0.05 0.07 22 23 24 A A A Frequencies -- 862.4970 903.3276 951.8720 Red. masses -- 3.5847 1.5850 2.1434 Frc consts -- 1.5712 0.7620 1.1442 IR Inten -- 4.6642 0.3693 10.3782 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.12 0.04 -0.01 0.03 -0.01 0.01 -0.06 2 6 0.05 -0.02 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 3 1 -0.08 0.06 -0.17 0.03 -0.03 0.11 -0.01 0.02 -0.04 4 1 0.00 -0.04 0.22 0.01 -0.01 0.03 -0.02 0.03 -0.06 5 6 0.10 -0.05 -0.07 0.03 0.03 -0.04 -0.01 0.02 0.06 6 6 -0.19 -0.03 0.05 -0.09 0.13 -0.05 0.11 -0.02 -0.07 7 1 -0.40 -0.07 0.03 -0.05 0.05 0.49 0.21 0.02 -0.15 8 1 -0.25 -0.03 0.06 -0.02 -0.36 -0.28 0.25 0.10 -0.04 9 6 -0.10 0.12 -0.06 0.01 0.00 0.04 -0.06 0.06 0.06 10 1 -0.23 0.12 -0.03 0.29 0.09 0.03 0.07 0.31 0.14 11 6 0.10 0.13 0.05 -0.02 -0.06 0.02 -0.08 0.01 0.08 12 1 0.40 0.19 0.25 -0.21 -0.08 -0.22 0.19 0.10 -0.11 13 1 -0.03 -0.11 -0.02 0.24 0.22 0.07 0.35 0.12 0.02 14 1 0.13 -0.04 0.11 -0.15 0.03 -0.18 -0.39 -0.26 -0.37 15 6 0.03 0.06 -0.02 0.04 -0.07 -0.01 -0.01 0.00 0.04 16 1 -0.02 -0.11 0.03 -0.06 -0.29 0.03 0.00 0.14 -0.07 17 1 -0.04 0.16 0.01 -0.10 -0.04 0.02 0.01 -0.21 -0.02 18 1 -0.03 0.17 0.02 -0.06 0.13 0.02 0.02 0.03 -0.08 19 8 -0.04 0.05 0.07 -0.01 0.02 0.01 0.01 -0.02 -0.02 20 8 0.03 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 21 8 0.04 -0.17 -0.18 0.03 -0.03 -0.03 -0.02 0.01 -0.14 22 8 0.02 -0.05 0.09 0.00 0.01 0.00 0.03 -0.07 0.12 23 1 0.02 -0.06 0.10 0.00 -0.03 0.03 0.03 0.02 0.03 25 26 27 A A A Frequencies -- 957.0080 982.3257 1019.5520 Red. masses -- 1.4462 2.5164 1.3235 Frc consts -- 0.7804 1.4307 0.8106 IR Inten -- 0.1722 3.2235 0.3648 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.02 0.44 0.03 -0.02 0.09 -0.25 0.03 -0.20 2 6 0.00 -0.08 -0.09 0.00 -0.02 0.03 0.10 0.04 -0.01 3 1 -0.05 0.26 -0.38 0.02 -0.01 0.05 -0.19 -0.02 -0.29 4 1 -0.09 0.24 -0.15 0.00 0.01 -0.01 0.01 -0.18 0.52 5 6 0.01 -0.08 0.04 -0.01 -0.04 -0.06 0.00 0.01 0.02 6 6 -0.03 0.03 0.01 0.00 0.00 0.07 -0.04 0.00 0.00 7 1 -0.12 -0.01 0.13 -0.20 -0.03 -0.02 -0.18 -0.04 0.04 8 1 0.03 -0.06 -0.04 -0.07 0.07 0.11 0.11 0.02 -0.03 9 6 0.02 0.00 -0.01 0.09 0.05 -0.01 0.01 0.03 -0.02 10 1 0.10 0.00 -0.02 0.02 0.25 0.09 0.17 0.03 -0.05 11 6 0.01 -0.03 -0.01 0.01 -0.12 -0.08 0.00 -0.03 0.02 12 1 -0.14 -0.06 -0.07 -0.51 -0.23 -0.21 -0.07 -0.03 -0.10 13 1 0.01 0.06 0.03 -0.19 0.10 0.04 0.11 0.10 0.04 14 1 0.02 0.07 0.01 0.17 0.28 0.15 -0.07 0.01 -0.08 15 6 -0.01 0.09 0.07 -0.04 0.03 -0.05 -0.09 -0.01 0.01 16 1 -0.03 0.36 -0.17 0.07 0.06 0.08 0.10 0.32 0.00 17 1 0.00 -0.34 -0.05 0.10 0.32 0.00 0.18 0.02 -0.02 18 1 0.04 0.22 -0.20 0.02 -0.25 0.10 0.08 -0.41 0.02 19 8 0.00 0.00 0.02 -0.01 0.01 0.02 0.01 -0.02 0.00 20 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.01 -0.04 0.13 -0.12 0.01 -0.03 0.03 22 8 0.00 0.01 -0.01 0.03 -0.10 0.15 0.00 0.01 -0.03 23 1 0.00 -0.01 0.00 0.04 0.05 0.00 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1024.9390 1073.8726 1118.1886 Red. masses -- 2.1198 1.9121 2.0047 Frc consts -- 1.3120 1.2992 1.4768 IR Inten -- 4.3450 6.4896 11.2346 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.06 0.39 0.04 0.03 -0.35 0.02 0.00 -0.05 2 6 -0.03 -0.08 0.03 -0.07 0.07 -0.03 0.00 0.02 0.04 3 1 0.07 0.09 0.03 0.08 -0.14 0.28 0.03 -0.05 0.13 4 1 -0.03 0.15 -0.21 0.03 -0.07 -0.21 0.02 -0.06 0.06 5 6 -0.02 -0.07 -0.09 0.03 -0.06 0.06 0.04 0.05 -0.08 6 6 0.11 0.08 0.06 -0.02 -0.09 0.05 0.02 0.00 -0.05 7 1 0.03 0.06 0.07 -0.47 -0.15 -0.17 0.03 -0.01 0.03 8 1 0.18 0.09 0.06 0.11 0.20 0.15 -0.47 -0.15 -0.02 9 6 0.01 0.08 0.05 0.06 0.15 -0.02 0.12 0.08 0.14 10 1 0.05 0.06 0.04 0.24 0.22 -0.02 -0.06 0.12 0.20 11 6 -0.08 0.00 0.01 -0.03 -0.06 -0.01 -0.07 0.02 -0.10 12 1 0.11 0.05 -0.01 -0.19 -0.09 -0.17 0.02 0.01 0.14 13 1 0.05 -0.04 -0.03 0.03 0.09 0.03 -0.38 -0.29 -0.16 14 1 -0.20 -0.17 -0.16 -0.08 0.03 -0.10 0.02 -0.13 0.06 15 6 -0.07 0.04 -0.09 0.05 0.04 0.01 -0.04 -0.02 0.09 16 1 0.11 0.07 0.13 -0.04 -0.07 -0.02 -0.01 0.27 -0.11 17 1 0.14 0.50 0.00 -0.08 -0.03 0.01 0.07 -0.38 -0.03 18 1 0.03 -0.38 0.15 -0.04 0.27 -0.03 0.07 -0.08 -0.15 19 8 -0.02 0.02 0.03 0.00 0.00 -0.02 0.00 -0.01 0.00 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.03 -0.11 0.03 0.02 -0.08 0.05 0.00 -0.06 -0.02 22 8 -0.01 0.04 -0.06 0.00 0.02 -0.05 0.00 0.01 -0.01 23 1 -0.01 -0.05 0.05 -0.01 -0.05 0.04 0.00 -0.03 0.07 31 32 33 A A A Frequencies -- 1162.1611 1172.5375 1220.7428 Red. masses -- 2.0391 2.0627 2.3084 Frc consts -- 1.6227 1.6709 2.0268 IR Inten -- 0.6932 48.6869 16.4314 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 0.09 -0.13 -0.02 0.26 -0.09 0.03 -0.22 2 6 0.04 -0.03 -0.03 0.08 -0.06 -0.02 0.02 0.05 -0.04 3 1 -0.08 0.07 -0.23 -0.10 0.12 -0.31 -0.08 -0.04 -0.09 4 1 -0.04 0.05 0.13 -0.06 0.11 0.22 0.02 -0.04 0.02 5 6 -0.09 0.02 0.07 -0.14 0.10 0.04 -0.03 -0.13 0.14 6 6 -0.07 -0.03 0.06 0.03 -0.06 -0.05 0.02 0.06 -0.12 7 1 -0.05 -0.02 0.03 0.31 0.03 -0.15 -0.27 -0.06 0.17 8 1 -0.12 0.04 0.11 -0.12 0.04 0.02 0.51 -0.03 -0.25 9 6 0.20 -0.04 -0.02 -0.03 0.14 0.04 -0.02 -0.04 0.20 10 1 0.51 -0.06 -0.10 -0.21 0.32 0.16 -0.09 -0.14 0.18 11 6 -0.11 0.06 -0.02 0.03 -0.05 -0.03 0.01 0.03 -0.08 12 1 0.25 0.12 0.09 -0.23 -0.11 -0.08 -0.05 -0.02 0.19 13 1 -0.05 -0.27 -0.17 -0.12 0.08 0.05 -0.28 -0.14 -0.08 14 1 -0.20 -0.31 -0.13 0.10 0.17 0.06 0.17 -0.02 0.18 15 6 0.05 0.00 -0.05 0.07 -0.04 -0.04 0.02 0.04 -0.05 16 1 -0.03 -0.27 0.06 -0.05 -0.33 0.03 0.04 -0.05 0.06 17 1 -0.11 0.17 0.02 -0.16 0.07 0.03 -0.04 0.27 0.02 18 1 -0.06 0.12 0.11 -0.07 0.16 0.11 -0.06 0.10 0.09 19 8 0.01 0.01 0.00 0.04 0.01 0.01 0.02 0.01 0.00 20 8 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 21 8 -0.04 0.03 -0.02 0.02 -0.07 0.03 0.00 -0.01 -0.05 22 8 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.02 0.00 23 1 0.00 0.06 -0.03 0.00 -0.06 0.06 0.00 -0.04 0.08 34 35 36 A A A Frequencies -- 1275.0358 1310.8639 1323.9033 Red. masses -- 6.3004 3.1727 1.5812 Frc consts -- 6.0348 3.2121 1.6329 IR Inten -- 1.2158 23.7263 2.9049 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.03 0.07 0.14 -0.04 0.01 0.11 -0.02 0.21 2 6 -0.05 -0.03 -0.02 -0.06 -0.06 -0.05 -0.03 -0.04 -0.01 3 1 0.09 0.11 0.02 0.09 0.27 -0.11 0.15 0.08 0.10 4 1 -0.04 0.12 -0.18 -0.07 0.23 -0.32 -0.08 0.06 0.08 5 6 0.14 0.09 0.09 0.19 0.15 0.25 0.03 0.15 -0.06 6 6 0.00 0.00 -0.02 -0.04 -0.03 -0.08 -0.03 -0.06 0.03 7 1 -0.50 -0.13 0.06 -0.14 -0.07 0.01 -0.18 -0.06 -0.13 8 1 -0.37 -0.11 0.01 -0.36 -0.13 -0.06 0.51 0.18 0.02 9 6 0.00 -0.02 -0.04 0.01 0.01 0.00 -0.09 -0.02 0.07 10 1 -0.08 -0.13 -0.07 -0.14 0.11 0.08 0.61 0.02 -0.05 11 6 0.00 0.00 0.03 0.01 0.00 0.00 0.02 0.02 -0.06 12 1 0.02 0.01 -0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.15 13 1 0.07 0.02 0.02 -0.03 -0.01 0.00 -0.12 -0.01 -0.03 14 1 -0.04 -0.02 -0.04 0.00 0.00 -0.01 0.14 0.01 0.13 15 6 -0.05 -0.02 -0.03 -0.07 -0.03 -0.08 -0.01 -0.03 0.02 16 1 0.09 0.03 0.11 0.18 -0.05 0.27 -0.04 -0.08 0.00 17 1 0.12 0.08 -0.02 0.18 0.18 -0.04 0.02 -0.14 -0.02 18 1 0.00 -0.21 0.08 -0.03 -0.34 0.20 0.04 -0.11 -0.03 19 8 0.37 0.13 0.08 -0.11 -0.07 -0.07 0.00 -0.01 0.00 20 8 -0.37 -0.13 -0.09 0.08 0.04 0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.04 37 38 39 A A A Frequencies -- 1336.2598 1382.9486 1401.6757 Red. masses -- 1.3311 1.2149 1.1723 Frc consts -- 1.4004 1.3690 1.3570 IR Inten -- 9.1245 9.5318 63.2695 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 -0.12 -0.02 0.00 0.02 0.01 0.00 -0.02 2 6 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.02 0.03 -0.01 0.03 -0.01 0.02 -0.02 4 1 0.01 -0.05 -0.04 -0.02 0.02 0.06 0.01 0.00 -0.03 5 6 0.06 -0.09 0.04 -0.02 0.01 -0.01 0.01 0.00 0.01 6 6 -0.08 -0.01 0.01 0.02 0.03 0.00 0.00 -0.01 -0.01 7 1 0.67 0.17 -0.04 -0.29 -0.05 0.03 0.11 0.01 0.02 8 1 -0.10 -0.06 0.00 0.06 -0.02 -0.03 -0.05 0.04 0.03 9 6 -0.05 0.00 -0.01 0.01 -0.09 -0.04 -0.02 0.06 0.05 10 1 0.44 0.41 0.07 -0.13 0.63 0.31 0.11 -0.36 -0.16 11 6 0.00 0.01 -0.04 -0.03 0.01 -0.02 0.02 -0.01 0.01 12 1 0.05 0.01 0.08 0.16 0.05 0.09 -0.10 -0.03 -0.03 13 1 -0.08 0.00 -0.03 0.10 0.03 -0.04 -0.12 -0.02 0.03 14 1 0.10 0.08 0.09 0.08 0.01 0.14 -0.05 0.01 -0.10 15 6 -0.03 0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 0.00 16 1 0.07 0.13 0.03 -0.06 -0.07 -0.02 0.03 0.06 -0.01 17 1 0.08 0.14 0.01 -0.04 -0.05 -0.01 0.00 0.06 0.02 18 1 -0.03 0.03 0.00 0.04 -0.06 0.00 -0.03 0.05 0.01 19 8 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.02 0.03 -0.02 0.04 0.04 -0.03 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.03 23 1 0.00 0.00 -0.02 -0.03 0.29 -0.45 -0.05 0.49 -0.71 40 41 42 A A A Frequencies -- 1407.7654 1413.3399 1416.9794 Red. masses -- 1.3799 1.4953 1.3226 Frc consts -- 1.6112 1.7598 1.5646 IR Inten -- 12.1543 22.3736 22.9379 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.06 0.38 0.01 -0.06 -0.21 0.01 0.01 0.09 2 6 -0.03 0.03 -0.10 0.00 -0.03 0.07 0.00 0.01 -0.02 3 1 0.24 -0.18 0.34 -0.08 0.18 -0.17 0.04 -0.05 0.06 4 1 -0.10 -0.13 0.35 0.04 0.12 -0.23 -0.02 -0.03 0.06 5 6 0.04 -0.01 0.02 0.03 0.06 -0.04 0.01 0.00 0.01 6 6 -0.10 -0.01 0.00 -0.11 -0.02 0.01 -0.02 -0.01 -0.01 7 1 0.25 0.07 -0.02 0.11 0.04 -0.09 0.07 0.01 0.00 8 1 0.32 0.05 -0.07 0.50 0.07 -0.07 0.02 0.01 0.00 9 6 0.08 0.02 0.00 0.09 0.00 0.00 0.04 0.05 0.03 10 1 -0.36 -0.02 0.07 -0.34 0.06 0.11 -0.08 -0.26 -0.08 11 6 0.01 0.01 0.03 -0.02 0.00 0.01 -0.11 -0.09 -0.05 12 1 -0.11 -0.01 -0.13 0.01 0.01 -0.05 0.52 0.06 0.21 13 1 -0.05 -0.13 -0.02 0.06 -0.05 -0.03 0.34 0.41 0.07 14 1 -0.08 -0.07 -0.10 -0.01 -0.03 0.01 0.18 0.36 0.32 15 6 -0.01 0.03 -0.01 -0.01 -0.10 0.02 0.00 0.00 0.00 16 1 -0.02 -0.12 0.09 0.11 0.33 -0.14 0.02 0.00 0.03 17 1 0.06 -0.11 -0.05 0.03 0.30 0.11 0.02 -0.01 -0.01 18 1 0.05 -0.12 0.01 -0.11 0.28 -0.11 -0.01 0.00 0.02 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.01 0.00 0.00 0.01 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 23 1 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.03 43 44 45 A A A Frequencies -- 1426.0989 1482.7605 1486.0404 Red. masses -- 1.2711 1.0724 1.0522 Frc consts -- 1.5231 1.3892 1.3690 IR Inten -- 16.2282 0.7759 0.2285 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 -0.27 -0.10 0.01 0.05 0.44 -0.04 -0.16 2 6 0.01 -0.01 0.08 0.01 0.00 0.01 -0.04 0.00 0.00 3 1 -0.18 0.12 -0.24 -0.10 -0.12 -0.02 0.12 0.35 -0.09 4 1 0.09 0.06 -0.30 0.04 0.02 -0.11 -0.01 -0.22 0.18 5 6 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 6 6 -0.06 -0.01 0.01 0.00 -0.03 -0.06 0.00 -0.01 -0.03 7 1 0.16 0.06 -0.11 0.07 -0.10 0.55 0.06 -0.04 0.25 8 1 0.21 -0.04 -0.06 -0.04 0.53 0.22 -0.05 0.23 0.09 9 6 0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.09 -0.05 0.00 0.00 0.04 0.02 -0.02 -0.01 0.00 11 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 12 1 0.00 0.00 -0.02 0.01 0.02 -0.12 0.06 0.03 -0.13 13 1 0.00 0.00 0.00 0.07 -0.11 -0.06 0.00 -0.08 -0.03 14 1 -0.01 0.01 0.00 0.04 0.04 0.07 0.01 0.11 0.02 15 6 0.00 0.11 0.00 -0.03 0.00 0.01 0.03 0.01 0.01 16 1 -0.20 -0.43 0.12 0.01 -0.15 0.17 -0.23 0.03 -0.35 17 1 0.03 -0.37 -0.12 0.35 0.01 -0.04 -0.33 0.14 0.09 18 1 0.20 -0.39 0.00 0.03 0.11 -0.25 0.12 -0.23 0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 -0.04 0.00 0.00 0.01 0.00 -0.02 0.02 46 47 48 A A A Frequencies -- 1497.0340 1497.8578 1510.0759 Red. masses -- 1.0462 1.0474 1.0591 Frc consts -- 1.3814 1.3845 1.4230 IR Inten -- 8.7943 0.9312 4.4452 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.01 -0.08 0.22 0.02 0.14 -0.25 0.03 0.14 2 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 0.01 -0.01 3 1 0.11 0.01 0.10 -0.20 -0.07 -0.14 -0.10 -0.26 0.05 4 1 -0.09 0.24 0.05 0.15 -0.33 -0.12 0.03 0.10 -0.16 5 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 0.02 6 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.01 -0.12 -0.03 -0.01 0.02 0.04 0.01 -0.04 8 1 0.01 -0.13 -0.05 0.06 0.04 0.01 -0.03 -0.03 -0.01 9 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.02 0.02 0.01 10 1 0.07 0.00 0.01 0.03 0.04 0.03 0.05 -0.06 -0.04 11 6 0.00 -0.02 0.04 -0.01 0.00 0.02 -0.03 0.03 0.00 12 1 0.33 0.13 -0.47 0.12 0.06 -0.27 -0.19 0.00 -0.24 13 1 -0.19 -0.33 -0.07 0.00 -0.22 -0.08 0.43 -0.27 -0.21 14 1 -0.04 0.51 -0.08 0.02 0.20 0.04 0.21 -0.17 0.37 15 6 0.00 0.00 0.01 0.01 0.00 -0.04 0.02 0.00 0.01 16 1 -0.07 -0.05 -0.04 0.28 0.17 0.23 -0.13 0.06 -0.24 17 1 0.08 0.08 0.02 -0.15 -0.30 -0.08 -0.25 0.10 0.06 18 1 0.05 0.00 -0.14 -0.20 0.09 0.44 0.06 -0.18 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 49 50 51 A A A Frequencies -- 1510.8467 1521.3701 3056.3113 Red. masses -- 1.0662 1.0636 1.0387 Frc consts -- 1.4340 1.4504 5.7166 IR Inten -- 4.9313 12.1026 12.5432 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.05 -0.30 -0.35 -0.02 -0.19 0.02 0.37 -0.03 2 6 -0.01 -0.03 0.00 0.02 -0.03 0.01 0.00 -0.01 0.02 3 1 0.27 0.38 0.04 0.19 0.04 0.17 0.19 -0.12 -0.17 4 1 -0.14 0.12 0.28 -0.15 0.44 0.05 -0.23 -0.08 -0.06 5 6 -0.03 -0.03 -0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 6 6 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.02 7 1 0.01 0.02 -0.07 0.08 -0.03 0.24 0.06 -0.27 -0.04 8 1 -0.04 -0.07 -0.02 0.02 0.24 0.09 -0.04 0.08 -0.17 9 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.06 -0.03 -0.03 0.01 0.01 0.01 -0.04 0.08 11 6 -0.02 0.02 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.01 12 1 -0.15 -0.01 -0.15 0.02 -0.01 0.09 -0.12 0.42 0.04 13 1 0.33 -0.17 -0.14 -0.08 0.09 0.05 0.08 -0.17 0.39 14 1 0.15 -0.16 0.26 -0.05 0.00 -0.08 0.39 -0.03 -0.26 15 6 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 16 1 0.16 -0.05 0.27 0.12 0.18 0.00 -0.01 0.01 0.01 17 1 0.22 -0.14 -0.08 -0.33 -0.21 -0.03 0.00 0.00 -0.02 18 1 -0.08 0.18 0.01 -0.10 -0.09 0.41 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3057.3266 3062.5467 3070.5534 Red. masses -- 1.0364 1.0579 1.0370 Frc consts -- 5.7075 5.8462 5.7608 IR Inten -- 9.7587 19.0975 6.7188 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.57 -0.05 0.00 0.10 -0.01 0.00 0.08 -0.01 2 6 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.30 -0.19 -0.26 0.06 -0.04 -0.05 0.04 -0.02 -0.03 4 1 -0.36 -0.13 -0.10 -0.06 -0.02 -0.02 -0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.04 -0.05 0.00 -0.01 0.00 7 1 -0.01 0.04 0.01 -0.17 0.73 0.10 -0.02 0.10 0.02 8 1 0.00 -0.01 0.02 0.10 -0.23 0.47 0.01 -0.02 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.05 -0.01 0.01 -0.03 0.01 -0.01 0.03 11 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 0.08 -0.29 -0.03 -0.04 0.14 0.01 0.00 0.01 0.00 13 1 -0.06 0.12 -0.29 0.03 -0.07 0.17 0.00 0.00 0.01 14 1 -0.27 0.02 0.19 0.17 -0.01 -0.11 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 16 1 -0.03 0.02 0.02 -0.04 0.02 0.03 0.32 -0.17 -0.24 17 1 -0.01 0.01 -0.06 -0.01 0.02 -0.09 0.09 -0.16 0.64 18 1 0.04 0.02 0.02 0.06 0.02 0.02 -0.51 -0.20 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3075.9667 3113.2896 3135.9148 Red. masses -- 1.0846 1.1012 1.1020 Frc consts -- 6.0465 6.2888 6.3850 IR Inten -- 6.8055 9.3687 6.1305 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.09 0.01 0.00 0.01 0.00 0.03 0.59 -0.06 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 -0.03 3 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.40 0.24 0.36 4 1 0.05 0.02 0.02 0.02 0.01 0.01 0.23 0.06 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 -0.02 0.07 -0.05 0.00 0.00 0.00 7 1 -0.03 0.15 0.02 0.12 -0.52 -0.09 0.00 0.00 0.00 8 1 -0.03 0.05 -0.11 0.15 -0.32 0.72 0.00 0.00 -0.01 9 6 -0.01 0.03 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.17 -0.39 0.86 0.03 -0.07 0.16 0.00 -0.01 0.01 11 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.03 0.02 0.02 12 1 -0.01 0.03 0.01 -0.03 0.09 0.01 0.07 -0.29 -0.03 13 1 -0.02 0.05 -0.11 -0.02 0.04 -0.11 -0.02 0.04 -0.07 14 1 0.04 -0.01 -0.03 0.01 0.00 0.00 0.29 -0.02 -0.20 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 17 1 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.05 18 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.4804 3139.4385 3147.8257 Red. masses -- 1.1023 1.1023 1.1030 Frc consts -- 6.3889 6.4012 6.4392 IR Inten -- 27.7255 17.2902 12.2365 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.32 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 3 1 -0.22 0.13 0.19 -0.01 0.01 0.01 -0.12 0.08 0.11 4 1 0.12 0.03 0.03 0.04 0.01 0.01 -0.19 -0.07 -0.06 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 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 0.06 0.01 0.02 -0.07 -0.01 0.00 -0.02 0.00 8 1 -0.01 0.01 -0.03 0.01 -0.04 0.08 0.01 -0.01 0.03 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.03 -0.06 0.14 0.00 -0.01 0.02 11 6 0.05 -0.05 -0.04 0.00 0.06 -0.07 0.00 0.00 0.00 12 1 -0.15 0.59 0.05 0.12 -0.44 -0.06 0.00 -0.02 0.00 13 1 0.02 -0.04 0.06 0.15 -0.29 0.72 0.01 -0.01 0.03 14 1 -0.51 0.03 0.34 -0.28 0.03 0.18 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.07 16 1 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.10 0.05 0.05 17 1 0.00 0.01 -0.03 0.00 0.01 -0.03 0.08 -0.16 0.63 18 1 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.60 0.25 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3151.1400 3171.6983 3837.0559 Red. masses -- 1.1018 1.1005 1.0685 Frc consts -- 6.4460 6.5228 9.2685 IR Inten -- 10.7772 3.7515 42.3028 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.18 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.09 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.32 -0.21 -0.30 0.05 -0.03 -0.04 0.00 0.00 0.00 4 1 0.73 0.25 0.22 0.05 0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.03 -0.08 0.01 0.05 0.00 0.00 0.00 16 1 -0.09 0.04 0.06 0.65 -0.36 -0.47 0.00 0.00 0.00 17 1 0.03 -0.05 0.20 -0.04 0.06 -0.21 0.00 0.00 0.00 18 1 0.14 0.06 0.05 0.34 0.15 0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.08 0.06 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 763.650162348.465502562.96924 X 0.99927 0.03143 0.02175 Y -0.03103 0.99934 -0.01871 Z -0.02232 0.01802 0.99959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11342 0.03688 0.03379 Rotational constants (GHZ): 2.36331 0.76848 0.70416 Zero-point vibrational energy 509323.0 (Joules/Mol) 121.73111 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.65 131.73 182.37 232.00 237.13 (Kelvin) 326.46 344.84 355.34 385.49 404.33 430.93 469.79 506.30 519.77 598.16 643.38 712.48 866.74 903.73 1106.16 1148.50 1240.94 1299.69 1369.53 1376.92 1413.35 1466.91 1474.66 1545.06 1608.82 1672.09 1687.02 1756.37 1834.49 1886.04 1904.80 1922.58 1989.75 2016.70 2025.46 2033.48 2038.71 2051.84 2133.36 2138.08 2153.90 2155.08 2172.66 2173.77 2188.91 4397.34 4398.81 4406.32 4417.84 4425.62 4479.32 4511.88 4512.69 4516.95 4529.01 4533.78 4563.36 5520.66 Zero-point correction= 0.193991 (Hartree/Particle) Thermal correction to Energy= 0.206075 Thermal correction to Enthalpy= 0.207020 Thermal correction to Gibbs Free Energy= 0.155960 Sum of electronic and zero-point Energies= -536.991621 Sum of electronic and thermal Energies= -536.979536 Sum of electronic and thermal Enthalpies= -536.978592 Sum of electronic and thermal Free Energies= -537.029651 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.314 44.169 107.463 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.909 Vibrational 127.537 38.207 35.268 Vibration 1 0.595 1.979 5.029 Vibration 2 0.602 1.955 3.627 Vibration 3 0.611 1.926 2.995 Vibration 4 0.622 1.890 2.535 Vibration 5 0.623 1.886 2.494 Vibration 6 0.651 1.800 1.903 Vibration 7 0.657 1.780 1.805 Vibration 8 0.661 1.768 1.752 Vibration 9 0.673 1.732 1.610 Vibration 10 0.681 1.709 1.527 Vibration 11 0.692 1.675 1.420 Vibration 12 0.710 1.622 1.277 Vibration 13 0.728 1.571 1.158 Vibration 14 0.735 1.552 1.117 Vibration 15 0.779 1.436 0.907 Vibration 16 0.806 1.367 0.804 Vibration 17 0.851 1.261 0.670 Vibration 18 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.183370D-71 -71.736672 -165.179791 Total V=0 0.310989D+18 17.492745 40.278535 Vib (Bot) 0.166975D-85 -85.777350 -197.509647 Vib (Bot) 1 0.460267D+01 0.663010 1.526636 Vib (Bot) 2 0.224509D+01 0.351234 0.808745 Vib (Bot) 3 0.160961D+01 0.206720 0.475990 Vib (Bot) 4 0.125326D+01 0.098040 0.225746 Vib (Bot) 5 0.122477D+01 0.088056 0.202756 Vib (Bot) 6 0.869201D+00 -0.060880 -0.140181 Vib (Bot) 7 0.818222D+00 -0.087129 -0.200621 Vib (Bot) 8 0.791383D+00 -0.101613 -0.233973 Vib (Bot) 9 0.722079D+00 -0.141416 -0.325621 Vib (Bot) 10 0.683776D+00 -0.165086 -0.380126 Vib (Bot) 11 0.635135D+00 -0.197134 -0.453917 Vib (Bot) 12 0.573460D+00 -0.241497 -0.556066 Vib (Bot) 13 0.523660D+00 -0.280950 -0.646912 Vib (Bot) 14 0.506936D+00 -0.295047 -0.679370 Vib (Bot) 15 0.423720D+00 -0.372921 -0.858683 Vib (Bot) 16 0.384369D+00 -0.415252 -0.956153 Vib (Bot) 17 0.333306D+00 -0.477157 -1.098695 Vib (Bot) 18 0.247252D+00 -0.606861 -1.397349 Vib (V=0) 0.283183D+04 3.452068 7.948679 Vib (V=0) 1 0.512975D+01 0.710096 1.635056 Vib (V=0) 2 0.280009D+01 0.447172 1.029653 Vib (V=0) 3 0.218548D+01 0.339546 0.781835 Vib (V=0) 4 0.184932D+01 0.267011 0.614816 Vib (V=0) 5 0.182290D+01 0.260763 0.600430 Vib (V=0) 6 0.150275D+01 0.176887 0.407298 Vib (V=0) 7 0.145890D+01 0.164025 0.377682 Vib (V=0) 8 0.143610D+01 0.157185 0.361933 Vib (V=0) 9 0.137829D+01 0.139341 0.320845 Vib (V=0) 10 0.134708D+01 0.129394 0.297941 Vib (V=0) 11 0.130833D+01 0.116717 0.268751 Vib (V=0) 12 0.126083D+01 0.100655 0.231767 Vib (V=0) 13 0.122403D+01 0.087792 0.202149 Vib (V=0) 14 0.121203D+01 0.083513 0.192295 Vib (V=0) 15 0.115539D+01 0.062729 0.144440 Vib (V=0) 16 0.113067D+01 0.053334 0.122807 Vib (V=0) 17 0.110091D+01 0.041752 0.096137 Vib (V=0) 18 0.105779D+01 0.024401 0.056185 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.767463D+06 5.885057 13.550846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000457 0.000012536 0.000000885 2 6 -0.000019614 -0.000007187 0.000026700 3 1 0.000007812 -0.000009420 -0.000008232 4 1 -0.000014646 -0.000002723 -0.000008469 5 6 0.000104482 -0.000033250 -0.000050810 6 6 -0.000008768 0.000005011 0.000003653 7 1 -0.000002896 0.000013326 0.000007720 8 1 0.000004192 -0.000004829 0.000012397 9 6 0.000012326 -0.000024548 -0.000005371 10 1 0.000007336 0.000002035 -0.000002957 11 6 -0.000007520 0.000001891 -0.000004265 12 1 -0.000003339 0.000011787 0.000002162 13 1 0.000000666 -0.000006140 0.000011998 14 1 0.000016829 -0.000001944 -0.000011505 15 6 -0.000014391 0.000036400 0.000004655 16 1 0.000007093 -0.000005288 -0.000010855 17 1 0.000001919 -0.000001482 0.000014250 18 1 -0.000016242 -0.000008529 -0.000005034 19 8 -0.000054353 0.000016707 0.000030372 20 8 -0.000015843 -0.000002938 0.000000970 21 8 0.000017590 -0.000011105 0.000007712 22 8 -0.000076319 0.000011286 0.000002848 23 1 0.000053228 0.000008402 -0.000018825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104482 RMS 0.000022557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073175 RMS 0.000012237 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 --- 0.00189 0.00229 0.00294 0.00393 0.00485 Eigenvalues --- 0.00751 0.00758 0.01739 0.03404 0.03932 Eigenvalues --- 0.04009 0.04275 0.04443 0.04492 0.04526 Eigenvalues --- 0.04567 0.04633 0.04699 0.05515 0.06663 Eigenvalues --- 0.07042 0.07242 0.07730 0.11392 0.12304 Eigenvalues --- 0.12345 0.12661 0.13408 0.13475 0.13949 Eigenvalues --- 0.14552 0.14778 0.14877 0.17984 0.18609 Eigenvalues --- 0.18711 0.19353 0.21144 0.21272 0.24096 Eigenvalues --- 0.27537 0.28298 0.29125 0.30561 0.31813 Eigenvalues --- 0.32418 0.33584 0.34017 0.34057 0.34127 Eigenvalues --- 0.34249 0.34271 0.34414 0.34517 0.34752 Eigenvalues --- 0.34923 0.34944 0.35102 0.36320 0.39069 Eigenvalues --- 0.44079 0.52785 0.53581 Angle between quadratic step and forces= 68.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030263 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00001 0.00000 -0.00003 -0.00003 2.06090 R2 2.05799 -0.00001 0.00000 -0.00005 -0.00005 2.05793 R3 2.05627 -0.00002 0.00000 -0.00004 -0.00004 2.05622 R4 2.86802 0.00001 0.00000 0.00006 0.00006 2.86809 R5 2.88990 -0.00002 0.00000 0.00004 0.00004 2.88994 R6 2.86549 0.00002 0.00000 0.00010 0.00010 2.86559 R7 2.81594 -0.00007 0.00000 -0.00052 -0.00052 2.81543 R8 2.06435 -0.00001 0.00000 -0.00004 -0.00004 2.06431 R9 2.06119 -0.00001 0.00000 -0.00004 -0.00004 2.06116 R10 2.88038 -0.00002 0.00000 -0.00009 -0.00009 2.88030 R11 2.06404 0.00000 0.00000 -0.00001 -0.00001 2.06403 R12 2.87136 -0.00001 0.00000 -0.00004 -0.00004 2.87132 R13 2.69656 0.00001 0.00000 0.00004 0.00004 2.69660 R14 2.05885 -0.00001 0.00000 -0.00004 -0.00004 2.05882 R15 2.05885 -0.00001 0.00000 -0.00004 -0.00004 2.05881 R16 2.05923 -0.00002 0.00000 -0.00006 -0.00006 2.05917 R17 2.05449 -0.00001 0.00000 -0.00005 -0.00005 2.05444 R18 2.05843 -0.00001 0.00000 -0.00004 -0.00004 2.05839 R19 2.05663 -0.00002 0.00000 -0.00005 -0.00005 2.05657 R20 2.44862 -0.00002 0.00000 0.00002 0.00002 2.44865 R21 2.69638 0.00003 0.00000 0.00006 0.00006 2.69644 R22 1.81785 -0.00005 0.00000 -0.00010 -0.00010 1.81774 A1 1.90201 0.00000 0.00000 0.00000 0.00000 1.90202 A2 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A3 1.94141 0.00000 0.00000 0.00001 0.00001 1.94141 A4 1.89006 0.00000 0.00000 0.00003 0.00003 1.89009 A5 1.91707 0.00000 0.00000 0.00001 0.00001 1.91708 A6 1.91338 -0.00001 0.00000 -0.00005 -0.00005 1.91333 A7 1.98036 -0.00001 0.00000 -0.00015 -0.00015 1.98022 A8 1.95867 0.00000 0.00000 -0.00004 -0.00004 1.95863 A9 1.87831 0.00001 0.00000 0.00018 0.00018 1.87849 A10 1.98611 0.00000 0.00000 -0.00015 -0.00015 1.98596 A11 1.76048 -0.00001 0.00000 0.00001 0.00001 1.76050 A12 1.88323 0.00001 0.00000 0.00020 0.00020 1.88342 A13 1.87644 0.00000 0.00000 -0.00006 -0.00006 1.87639 A14 1.90780 0.00000 0.00000 0.00001 0.00001 1.90781 A15 2.03571 -0.00001 0.00000 0.00006 0.00006 2.03577 A16 1.86563 0.00000 0.00000 0.00001 0.00001 1.86564 A17 1.86440 0.00000 0.00000 -0.00007 -0.00007 1.86433 A18 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A19 1.91414 -0.00001 0.00000 -0.00005 -0.00005 1.91409 A20 1.95012 0.00001 0.00000 0.00004 0.00004 1.95016 A21 1.97828 0.00000 0.00000 0.00000 0.00000 1.97828 A22 1.90332 0.00000 0.00000 0.00004 0.00004 1.90336 A23 1.75526 0.00000 0.00000 -0.00002 -0.00002 1.75525 A24 1.95190 0.00000 0.00000 -0.00003 -0.00003 1.95187 A25 1.92242 0.00000 0.00000 0.00001 0.00001 1.92243 A26 1.93611 0.00000 0.00000 0.00002 0.00002 1.93613 A27 1.92597 0.00000 0.00000 -0.00002 -0.00002 1.92595 A28 1.88501 0.00000 0.00000 0.00002 0.00002 1.88503 A29 1.88990 0.00000 0.00000 -0.00001 -0.00001 1.88989 A30 1.90332 0.00000 0.00000 -0.00001 -0.00001 1.90331 A31 1.91216 0.00000 0.00000 -0.00002 -0.00002 1.91214 A32 1.93056 0.00000 0.00000 -0.00003 -0.00003 1.93053 A33 1.91919 0.00000 0.00000 0.00002 0.00002 1.91921 A34 1.89046 0.00000 0.00000 0.00000 0.00000 1.89046 A35 1.90752 0.00000 0.00000 0.00005 0.00005 1.90757 A36 1.90356 0.00000 0.00000 -0.00002 -0.00002 1.90355 A37 1.98188 -0.00001 0.00000 -0.00002 -0.00002 1.98186 A38 1.90225 0.00002 0.00000 0.00003 0.00003 1.90228 A39 1.76879 0.00004 0.00000 0.00012 0.00012 1.76892 D1 0.82890 0.00000 0.00000 0.00024 0.00024 0.82915 D2 3.11061 -0.00001 0.00000 -0.00014 -0.00014 3.11047 D3 -1.10325 0.00001 0.00000 0.00019 0.00019 -1.10305 D4 -1.27835 0.00000 0.00000 0.00022 0.00022 -1.27812 D5 1.00336 -0.00001 0.00000 -0.00016 -0.00016 1.00320 D6 3.07269 0.00001 0.00000 0.00018 0.00018 3.07287 D7 2.93004 0.00000 0.00000 0.00021 0.00021 2.93025 D8 -1.07144 -0.00001 0.00000 -0.00017 -0.00017 -1.07161 D9 0.99789 0.00001 0.00000 0.00016 0.00016 0.99805 D10 -1.24218 0.00000 0.00000 -0.00039 -0.00039 -1.24257 D11 3.02193 0.00000 0.00000 -0.00038 -0.00038 3.02155 D12 0.84964 -0.00001 0.00000 -0.00048 -0.00048 0.84915 D13 2.77303 0.00001 0.00000 -0.00006 -0.00006 2.77297 D14 0.75395 0.00000 0.00000 -0.00004 -0.00004 0.75390 D15 -1.41834 0.00000 0.00000 -0.00015 -0.00015 -1.41849 D16 0.76136 0.00000 0.00000 -0.00023 -0.00023 0.76112 D17 -1.25772 0.00000 0.00000 -0.00022 -0.00022 -1.25794 D18 2.85318 0.00000 0.00000 -0.00033 -0.00033 2.85285 D19 -1.11115 0.00001 0.00000 -0.00029 -0.00029 -1.11145 D20 3.08922 0.00001 0.00000 -0.00026 -0.00026 3.08896 D21 0.98565 0.00001 0.00000 -0.00024 -0.00024 0.98541 D22 1.16762 0.00000 0.00000 -0.00068 -0.00068 1.16695 D23 -0.91519 0.00000 0.00000 -0.00065 -0.00065 -0.91584 D24 -3.01876 0.00000 0.00000 -0.00062 -0.00062 -3.01938 D25 3.10560 -0.00001 0.00000 -0.00062 -0.00062 3.10498 D26 1.02279 -0.00001 0.00000 -0.00059 -0.00059 1.02220 D27 -1.08078 -0.00001 0.00000 -0.00056 -0.00056 -1.08134 D28 -1.08494 -0.00001 0.00000 -0.00008 -0.00008 -1.08502 D29 3.11946 0.00000 0.00000 0.00001 0.00001 3.11947 D30 1.03225 0.00001 0.00000 0.00009 0.00009 1.03234 D31 -0.96976 0.00000 0.00000 0.00017 0.00017 -0.96959 D32 -3.08238 0.00000 0.00000 0.00012 0.00012 -3.08226 D33 0.97625 0.00000 0.00000 0.00012 0.00012 0.97638 D34 1.12849 0.00000 0.00000 0.00008 0.00008 1.12858 D35 -0.98412 0.00000 0.00000 0.00003 0.00003 -0.98409 D36 3.07451 0.00000 0.00000 0.00003 0.00003 3.07454 D37 3.14030 0.00000 0.00000 0.00008 0.00008 3.14038 D38 1.02768 0.00000 0.00000 0.00003 0.00003 1.02771 D39 -1.19687 0.00000 0.00000 0.00003 0.00003 -1.19684 D40 1.08011 0.00000 0.00000 -0.00004 -0.00004 1.08008 D41 -1.00598 0.00000 0.00000 -0.00007 -0.00007 -1.00605 D42 -3.11734 0.00000 0.00000 -0.00006 -0.00006 -3.11740 D43 -1.03877 0.00000 0.00000 -0.00003 -0.00003 -1.03881 D44 -3.12487 0.00000 0.00000 -0.00007 -0.00007 -3.12494 D45 1.04696 0.00000 0.00000 -0.00006 -0.00006 1.04690 D46 -2.96440 0.00000 0.00000 -0.00003 -0.00003 -2.96442 D47 1.23270 0.00000 0.00000 -0.00006 -0.00006 1.23263 D48 -0.87866 0.00000 0.00000 -0.00005 -0.00005 -0.87871 D49 1.08492 0.00001 0.00000 0.00013 0.00013 1.08505 D50 3.12643 0.00000 0.00000 0.00007 0.00007 3.12650 D51 -1.13871 0.00000 0.00000 0.00010 0.00010 -1.13861 D52 1.90168 0.00000 0.00000 0.00045 0.00045 1.90213 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-4.997953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5177 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5293 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5163 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4901 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5242 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5195 -DE/DX = 0.0 ! ! R13 R(9,21) 1.427 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0883 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4269 -DE/DX = 0.0 ! ! R22 R(22,23) 0.962 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.9774 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8095 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2344 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2922 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8398 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6284 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.4665 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2234 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6194 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7959 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.8682 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9009 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5123 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.309 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6374 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8928 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.8221 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2147 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6719 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.7335 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.347 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.0522 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.5692 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.8354 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.1468 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9309 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3497 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.003 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2833 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0523 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5588 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.613 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9617 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3156 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.2929 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0661 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5531 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.9911 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.3444 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 47.4928 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.2249 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.2113 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -73.2439 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.4882 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.052 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 167.879 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3889 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.1749 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -71.1716 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 173.1436 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 48.6807 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 158.8827 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 43.1979 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -81.2651 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 43.6226 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -72.0622 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 163.4749 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.6645 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.9992 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.4734 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.8998 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -52.4365 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.9623 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 177.9379 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.6015 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.9243 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.1626 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.7317 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 59.1434 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.5631 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.6071 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 55.9352 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.658 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.386 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 176.1563 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.926 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.882 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -68.5756 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 61.8859 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.6383 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.6104 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.5174 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.0416 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.9863 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -169.8474 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 70.6284 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -50.3437 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 62.1614 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 179.1312 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.243 -DE/DX = 0.0 ! ! 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Job cpu time: 4 days 22 hours 44 minutes 48.0 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 09:26:55 2017.