Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182094/Gau-17269.inp" -scrdir="/scratch/8182094/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17278. 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 24-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-avtz-r03.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.75161 -1.72953 -1.56737 6 1.53768 -1.58061 -0.81926 1 1.59886 -2.4785 -0.19415 1 2.48761 -1.46413 -1.35034 6 1.26969 -0.34978 0.05698 6 -0.08611 -0.43741 0.80069 1 -0.17905 0.44147 1.44631 1 -0.06643 -1.31035 1.46458 6 -1.31574 -0.50839 -0.12298 1 -1.03856 -0.27066 -1.15377 6 -2.11012 -1.8024 -0.04181 1 -2.45722 -1.98472 0.98156 1 -1.46968 -2.64017 -0.33771 1 -2.97804 -1.7792 -0.70855 6 2.41162 -0.13072 1.05509 1 2.46482 -0.96367 1.76612 1 2.26449 0.79731 1.61382 1 3.36743 -0.06602 0.52448 8 1.235 0.71755 -0.92043 8 1.04308 1.99371 -0.25238 1 0.07139 2.10378 -0.34759 8 -2.29203 0.54847 0.24821 8 -1.86847 1.76531 -0.0391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5345 estimate D2E/DX2 ! ! R5 R(5,6) 1.5489 estimate D2E/DX2 ! ! R6 R(5,15) 1.5324 estimate D2E/DX2 ! ! R7 R(5,19) 1.4477 estimate D2E/DX2 ! ! R8 R(6,7) 1.0945 estimate D2E/DX2 ! ! R9 R(6,8) 1.0969 estimate D2E/DX2 ! ! R10 R(6,9) 1.5395 estimate D2E/DX2 ! ! R11 R(9,10) 1.0936 estimate D2E/DX2 ! ! R12 R(9,11) 1.5206 estimate D2E/DX2 ! ! R13 R(9,22) 1.4859 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.0952 estimate D2E/DX2 ! ! R16 R(11,14) 1.0947 estimate D2E/DX2 ! ! R17 R(15,16) 1.0965 estimate D2E/DX2 ! ! R18 R(15,17) 1.0932 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.4532 estimate D2E/DX2 ! ! R21 R(20,21) 0.9825 estimate D2E/DX2 ! ! R22 R(22,23) 1.3201 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5602 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8132 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.9464 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.394 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.9534 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0777 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.4386 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.8833 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.1242 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.3431 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.1774 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.6232 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1884 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.6599 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.4352 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4725 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8509 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.9235 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.6748 estimate D2E/DX2 ! ! A20 A(6,9,11) 115.1169 estimate D2E/DX2 ! ! A21 A(6,9,22) 110.0055 estimate D2E/DX2 ! ! A22 A(10,9,11) 111.5759 estimate D2E/DX2 ! ! A23 A(10,9,22) 104.3229 estimate D2E/DX2 ! ! A24 A(11,9,22) 104.4008 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.9096 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.3319 estimate D2E/DX2 ! ! A27 A(9,11,14) 111.3243 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0734 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7331 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3776 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.4835 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.7297 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.0754 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6621 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4664 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3581 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.8923 estimate D2E/DX2 ! ! A38 A(19,20,21) 100.6287 estimate D2E/DX2 ! ! A39 A(9,22,23) 112.9823 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.2924 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.6437 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -59.7685 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.4628 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.6011 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.4763 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.1887 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.7473 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.1278 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 176.7027 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 61.4898 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -61.7741 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 52.3399 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -62.873 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 173.8631 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -70.1032 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 174.6839 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 51.42 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.8289 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.7332 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.9412 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.4224 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.0155 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.8075 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -177.3966 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 62.1655 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -57.6265 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -177.5812 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 62.7576 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -59.5204 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -12.1148 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 115.547 estimate D2E/DX2 ! ! D33 D(5,6,9,22) -126.8727 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 109.044 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -123.2942 estimate D2E/DX2 ! ! D36 D(7,6,9,22) -5.7139 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -134.6955 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -7.0338 estimate D2E/DX2 ! ! D39 D(8,6,9,22) 110.5466 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 57.7691 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -61.3077 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 178.9815 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -175.0239 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 65.8993 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -53.8115 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -62.9258 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 177.9974 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 58.2866 estimate D2E/DX2 ! ! D49 D(6,9,22,23) 69.5844 estimate D2E/DX2 ! ! D50 D(10,9,22,23) -49.1499 estimate D2E/DX2 ! ! D51 D(11,9,22,23) -166.3694 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -96.7708 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 0.751613 -1.729525 -1.567368 2 6 0 1.537677 -1.580610 -0.819263 3 1 0 1.598856 -2.478504 -0.194146 4 1 0 2.487607 -1.464134 -1.350343 5 6 0 1.269690 -0.349784 0.056976 6 6 0 -0.086105 -0.437414 0.800692 7 1 0 -0.179045 0.441474 1.446314 8 1 0 -0.066432 -1.310345 1.464581 9 6 0 -1.315740 -0.508390 -0.122980 10 1 0 -1.038564 -0.270664 -1.153769 11 6 0 -2.110118 -1.802402 -0.041810 12 1 0 -2.457224 -1.984720 0.981558 13 1 0 -1.469678 -2.640167 -0.337705 14 1 0 -2.978035 -1.779195 -0.708547 15 6 0 2.411625 -0.130721 1.055087 16 1 0 2.464815 -0.963671 1.766122 17 1 0 2.264485 0.797307 1.613824 18 1 0 3.367434 -0.066016 0.524479 19 8 0 1.234999 0.717553 -0.920433 20 8 0 1.043080 1.993712 -0.252383 21 1 0 0.071392 2.103780 -0.347593 22 8 0 -2.292031 0.548469 0.248209 23 8 0 -1.868474 1.765305 -0.039095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095323 0.000000 3 H 1.778912 1.095777 0.000000 4 H 1.769522 1.094523 1.776405 0.000000 5 C 2.193304 1.534452 2.168608 2.169250 0.000000 6 C 2.824718 2.562776 2.827516 3.507862 1.548862 7 H 3.829052 3.488380 3.791875 4.308557 2.157587 8 H 3.168221 2.803953 2.624720 3.804019 2.165468 9 C 2.802031 3.126732 3.518705 4.109174 2.596534 10 H 2.346076 2.909445 3.570913 3.727854 2.607719 11 C 3.243785 3.736313 3.773170 4.792260 3.680076 12 H 4.105945 4.400624 4.251810 5.491824 4.173458 13 H 2.697309 3.224708 3.076141 4.250717 3.592459 14 H 3.827573 4.521432 4.658495 5.512205 4.546692 15 C 3.491287 2.525698 2.780874 2.751337 1.532393 16 H 3.825408 2.815034 2.624358 3.156475 2.174020 17 H 4.335164 3.478887 3.800363 3.734995 2.174675 18 H 3.739733 2.729038 3.076425 2.498757 2.167859 19 O 2.576893 2.320216 3.297676 2.552177 1.447667 20 O 3.959373 3.652637 4.506994 3.904981 2.374664 21 H 4.079801 3.993394 4.832600 4.424208 2.760357 22 O 4.212997 4.509893 4.949469 5.426866 3.678218 23 O 4.627560 4.837941 5.482366 5.578897 3.785618 6 7 8 9 10 6 C 0.000000 7 H 1.094491 0.000000 8 H 1.096879 1.755530 0.000000 9 C 1.539549 2.158009 2.173535 0.000000 10 H 2.180574 2.829549 2.980224 1.093557 0.000000 11 C 2.582563 3.313387 2.586114 1.520556 2.175064 12 H 2.837089 3.360434 2.530608 2.168534 3.083862 13 H 2.839426 3.787475 2.643059 2.148087 2.542905 14 H 3.527242 4.172426 3.663296 2.172800 2.497086 15 C 2.529315 2.681797 2.774881 3.927305 4.099077 16 H 2.777804 3.011097 2.572610 4.250716 4.612991 17 H 2.776867 2.474978 3.146052 4.188000 4.439625 18 H 3.484417 3.699303 3.771416 4.748370 4.719239 19 O 2.457954 2.770782 3.390337 2.940261 2.490001 20 O 2.880000 2.605495 3.885328 3.441118 3.205173 21 H 2.793033 2.458472 3.867715 2.966145 2.742245 22 O 2.478571 2.431381 3.144526 1.485892 2.051268 23 O 2.955343 2.610199 3.868853 2.341418 2.465039 11 12 13 14 15 11 C 0.000000 12 H 1.095904 0.000000 13 H 1.095248 1.773503 0.000000 14 H 1.094695 1.780432 1.775933 0.000000 15 C 4.944073 5.210414 4.827184 5.905617 0.000000 16 H 4.990200 5.087686 4.766231 6.034375 1.096451 17 H 5.351333 5.516699 5.437708 6.286158 1.093194 18 H 5.774019 6.149552 5.546825 6.687325 1.095127 19 O 4.279248 4.955034 4.350762 4.901867 2.450856 20 O 4.939381 5.440833 5.272008 5.532836 2.845278 21 H 4.484501 4.987622 4.987988 4.950433 3.526641 22 O 2.375668 2.642373 3.344691 2.608448 4.820449 23 O 3.575882 3.930782 4.433553 3.773960 4.807431 16 17 18 19 20 16 H 0.000000 17 H 1.778868 0.000000 18 H 1.778253 1.774400 0.000000 19 O 3.399491 2.736542 2.692402 0.000000 20 O 3.852507 2.530997 3.201346 1.453171 0.000000 21 H 4.427812 3.219268 4.041339 1.898355 0.982526 22 O 5.217108 4.763262 5.699426 3.719443 3.669099 23 O 5.429872 4.555273 5.575490 3.392062 2.928277 21 22 23 21 H 0.000000 22 O 2.891322 0.000000 23 O 1.993193 1.320089 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.751613 -1.729525 -1.567368 2 6 0 1.537677 -1.580610 -0.819263 3 1 0 1.598856 -2.478504 -0.194146 4 1 0 2.487607 -1.464134 -1.350343 5 6 0 1.269690 -0.349784 0.056976 6 6 0 -0.086105 -0.437414 0.800692 7 1 0 -0.179045 0.441474 1.446314 8 1 0 -0.066432 -1.310345 1.464581 9 6 0 -1.315740 -0.508390 -0.122980 10 1 0 -1.038564 -0.270664 -1.153769 11 6 0 -2.110118 -1.802402 -0.041810 12 1 0 -2.457224 -1.984720 0.981558 13 1 0 -1.469677 -2.640167 -0.337705 14 1 0 -2.978035 -1.779196 -0.708547 15 6 0 2.411625 -0.130721 1.055087 16 1 0 2.464815 -0.963671 1.766122 17 1 0 2.264485 0.797307 1.613824 18 1 0 3.367434 -0.066016 0.524479 19 8 0 1.234999 0.717553 -0.920433 20 8 0 1.043080 1.993712 -0.252383 21 1 0 0.071392 2.103780 -0.347593 22 8 0 -2.292031 0.548469 0.248209 23 8 0 -1.868474 1.765305 -0.039095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6977614 1.0389907 0.7667063 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 608.2247618058 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 = 608.2082642722 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) = -537.187008862 A.U. after 19 cycles NFock= 19 Conv=0.69D-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 -- -19.38590 -19.34060 -19.30833 -19.29599 -10.37063 Alpha occ. eigenvalues -- -10.36303 -10.30544 -10.30442 -10.29237 -10.28052 Alpha occ. eigenvalues -- -1.30659 -1.21214 -1.01793 -0.99884 -0.90130 Alpha occ. eigenvalues -- -0.86069 -0.81105 -0.79916 -0.71867 -0.67044 Alpha occ. eigenvalues -- -0.63661 -0.61337 -0.58917 -0.58691 -0.56857 Alpha occ. eigenvalues -- -0.56497 -0.53175 -0.51922 -0.50703 -0.50062 Alpha occ. eigenvalues -- -0.48568 -0.47967 -0.47185 -0.45812 -0.45608 Alpha occ. eigenvalues -- -0.43607 -0.42383 -0.38992 -0.38434 -0.37399 Alpha occ. eigenvalues -- -0.35462 Alpha virt. eigenvalues -- 0.02523 0.03345 0.03609 0.04234 0.05202 Alpha virt. eigenvalues -- 0.05247 0.05568 0.06067 0.06433 0.07507 Alpha virt. eigenvalues -- 0.07632 0.07984 0.08777 0.09561 0.10381 Alpha virt. eigenvalues -- 0.10668 0.11053 0.11156 0.11540 0.12259 Alpha virt. eigenvalues -- 0.12645 0.12926 0.13007 0.13524 0.13912 Alpha virt. eigenvalues -- 0.14157 0.14790 0.14917 0.15129 0.15510 Alpha virt. eigenvalues -- 0.16271 0.16686 0.17039 0.17488 0.17962 Alpha virt. eigenvalues -- 0.18536 0.18799 0.19279 0.20222 0.20954 Alpha virt. eigenvalues -- 0.21158 0.21508 0.22267 0.22853 0.23213 Alpha virt. eigenvalues -- 0.23650 0.23746 0.24066 0.24942 0.25023 Alpha virt. eigenvalues -- 0.25433 0.25981 0.26206 0.26596 0.26943 Alpha virt. eigenvalues -- 0.27783 0.28097 0.28216 0.28871 0.29997 Alpha virt. eigenvalues -- 0.30183 0.30661 0.30918 0.31370 0.31782 Alpha virt. eigenvalues -- 0.32451 0.32774 0.33029 0.33713 0.33911 Alpha virt. eigenvalues -- 0.34292 0.34332 0.35470 0.35983 0.36590 Alpha virt. eigenvalues -- 0.37077 0.37469 0.37989 0.38179 0.38544 Alpha virt. eigenvalues -- 0.38645 0.39225 0.39421 0.39822 0.40089 Alpha virt. eigenvalues -- 0.40666 0.41683 0.41919 0.42284 0.42541 Alpha virt. eigenvalues -- 0.42827 0.43145 0.44322 0.44689 0.45125 Alpha virt. eigenvalues -- 0.45506 0.45943 0.46099 0.46722 0.46988 Alpha virt. eigenvalues -- 0.47353 0.48240 0.48535 0.48855 0.49240 Alpha virt. eigenvalues -- 0.49911 0.50073 0.50416 0.50782 0.51152 Alpha virt. eigenvalues -- 0.51733 0.52412 0.52838 0.53188 0.54125 Alpha virt. eigenvalues -- 0.54484 0.54959 0.55353 0.56220 0.56457 Alpha virt. eigenvalues -- 0.56751 0.57277 0.58127 0.58270 0.59076 Alpha virt. eigenvalues -- 0.59718 0.60421 0.60794 0.61440 0.61764 Alpha virt. eigenvalues -- 0.62269 0.62671 0.63191 0.63876 0.64178 Alpha virt. eigenvalues -- 0.64643 0.65255 0.66009 0.67099 0.67989 Alpha virt. eigenvalues -- 0.68524 0.68599 0.69741 0.69987 0.71042 Alpha virt. eigenvalues -- 0.71778 0.72324 0.73193 0.73595 0.73878 Alpha virt. eigenvalues -- 0.75400 0.75452 0.76545 0.76954 0.77286 Alpha virt. eigenvalues -- 0.77733 0.78670 0.79310 0.79615 0.80230 Alpha virt. eigenvalues -- 0.80663 0.81573 0.82190 0.82749 0.83325 Alpha virt. eigenvalues -- 0.83676 0.83790 0.84876 0.85606 0.85850 Alpha virt. eigenvalues -- 0.87304 0.87726 0.88017 0.88482 0.88889 Alpha virt. eigenvalues -- 0.89537 0.90159 0.90355 0.90575 0.91203 Alpha virt. eigenvalues -- 0.91744 0.92077 0.92315 0.92662 0.93138 Alpha virt. eigenvalues -- 0.93900 0.94562 0.95464 0.96202 0.96577 Alpha virt. eigenvalues -- 0.97176 0.98198 0.98822 0.99032 0.99329 Alpha virt. eigenvalues -- 1.00059 1.00534 1.00928 1.02067 1.02776 Alpha virt. eigenvalues -- 1.03237 1.04040 1.04294 1.04571 1.05007 Alpha virt. eigenvalues -- 1.06249 1.06920 1.07225 1.07310 1.08700 Alpha virt. eigenvalues -- 1.08856 1.10033 1.11195 1.11597 1.12207 Alpha virt. eigenvalues -- 1.12475 1.12748 1.13439 1.13892 1.14964 Alpha virt. eigenvalues -- 1.16214 1.16263 1.17146 1.17786 1.18066 Alpha virt. eigenvalues -- 1.18303 1.18817 1.19203 1.20307 1.20893 Alpha virt. eigenvalues -- 1.22378 1.22593 1.23126 1.23807 1.24202 Alpha virt. eigenvalues -- 1.24987 1.25811 1.27117 1.28432 1.28549 Alpha virt. eigenvalues -- 1.30123 1.30730 1.31080 1.31645 1.31684 Alpha virt. eigenvalues -- 1.32404 1.34042 1.34670 1.35366 1.35918 Alpha virt. eigenvalues -- 1.36898 1.37247 1.37893 1.38760 1.38979 Alpha virt. eigenvalues -- 1.39991 1.40517 1.40900 1.41409 1.41830 Alpha virt. eigenvalues -- 1.42984 1.43680 1.44783 1.45329 1.45860 Alpha virt. eigenvalues -- 1.46897 1.47300 1.47973 1.48744 1.49818 Alpha virt. eigenvalues -- 1.50176 1.50260 1.50758 1.51214 1.52836 Alpha virt. eigenvalues -- 1.54241 1.54462 1.55117 1.55720 1.56271 Alpha virt. eigenvalues -- 1.56910 1.57592 1.58114 1.58533 1.58980 Alpha virt. eigenvalues -- 1.60226 1.60373 1.60711 1.61219 1.62300 Alpha virt. eigenvalues -- 1.63090 1.63660 1.64652 1.65167 1.65703 Alpha virt. eigenvalues -- 1.66021 1.66310 1.67283 1.67523 1.68537 Alpha virt. eigenvalues -- 1.69024 1.69977 1.70287 1.71365 1.71567 Alpha virt. eigenvalues -- 1.72140 1.73545 1.74098 1.74538 1.75349 Alpha virt. eigenvalues -- 1.76423 1.77373 1.77386 1.78572 1.79628 Alpha virt. eigenvalues -- 1.79753 1.80150 1.81259 1.81657 1.82428 Alpha virt. eigenvalues -- 1.83617 1.84263 1.84630 1.85013 1.85621 Alpha virt. eigenvalues -- 1.86670 1.86749 1.89216 1.89955 1.90398 Alpha virt. eigenvalues -- 1.91745 1.92481 1.93151 1.93952 1.94075 Alpha virt. eigenvalues -- 1.95415 1.95860 1.96990 1.98239 1.98621 Alpha virt. eigenvalues -- 1.99966 2.00553 2.01450 2.02192 2.03573 Alpha virt. eigenvalues -- 2.03962 2.04591 2.05662 2.05841 2.07339 Alpha virt. eigenvalues -- 2.08340 2.08508 2.09952 2.10211 2.11038 Alpha virt. eigenvalues -- 2.12629 2.13099 2.14272 2.15761 2.16028 Alpha virt. eigenvalues -- 2.16524 2.16981 2.18099 2.19708 2.20785 Alpha virt. eigenvalues -- 2.21472 2.21843 2.22043 2.22601 2.23681 Alpha virt. eigenvalues -- 2.24875 2.25052 2.26402 2.27686 2.28704 Alpha virt. eigenvalues -- 2.29771 2.30333 2.31788 2.32507 2.34351 Alpha virt. eigenvalues -- 2.35048 2.36392 2.37105 2.37838 2.39590 Alpha virt. eigenvalues -- 2.39608 2.40647 2.42597 2.44852 2.46372 Alpha virt. eigenvalues -- 2.46547 2.47027 2.49097 2.50089 2.51526 Alpha virt. eigenvalues -- 2.52395 2.52882 2.54631 2.56794 2.58056 Alpha virt. eigenvalues -- 2.59429 2.60358 2.62660 2.62902 2.64052 Alpha virt. eigenvalues -- 2.66921 2.68584 2.70519 2.71232 2.73456 Alpha virt. eigenvalues -- 2.76664 2.76973 2.77862 2.79589 2.79872 Alpha virt. eigenvalues -- 2.81776 2.83396 2.85397 2.85696 2.87903 Alpha virt. eigenvalues -- 2.91370 2.91919 2.94057 2.96420 2.97122 Alpha virt. eigenvalues -- 3.00288 3.02343 3.03115 3.04160 3.06624 Alpha virt. eigenvalues -- 3.07535 3.09760 3.12596 3.14311 3.16277 Alpha virt. eigenvalues -- 3.19286 3.21216 3.21549 3.22285 3.23439 Alpha virt. eigenvalues -- 3.25487 3.26783 3.27895 3.29591 3.31643 Alpha virt. eigenvalues -- 3.32714 3.34367 3.35861 3.36904 3.38309 Alpha virt. eigenvalues -- 3.39253 3.40192 3.41515 3.42164 3.44433 Alpha virt. eigenvalues -- 3.44972 3.45490 3.46237 3.47558 3.47824 Alpha virt. eigenvalues -- 3.48804 3.49965 3.51848 3.52714 3.52974 Alpha virt. eigenvalues -- 3.54124 3.55401 3.57006 3.57648 3.58536 Alpha virt. eigenvalues -- 3.60475 3.61091 3.61803 3.63245 3.63473 Alpha virt. eigenvalues -- 3.64510 3.65371 3.67986 3.68324 3.68913 Alpha virt. eigenvalues -- 3.70930 3.71298 3.73026 3.75095 3.75467 Alpha virt. eigenvalues -- 3.76101 3.76365 3.77255 3.78886 3.79929 Alpha virt. eigenvalues -- 3.80853 3.82615 3.83805 3.84095 3.85667 Alpha virt. eigenvalues -- 3.87966 3.88729 3.89726 3.89885 3.90537 Alpha virt. eigenvalues -- 3.92332 3.93518 3.93775 3.94656 3.95343 Alpha virt. eigenvalues -- 3.97092 3.99727 4.00143 4.01352 4.01985 Alpha virt. eigenvalues -- 4.02550 4.03968 4.05698 4.05898 4.06977 Alpha virt. eigenvalues -- 4.08049 4.09559 4.11088 4.11191 4.12127 Alpha virt. eigenvalues -- 4.13245 4.14502 4.16484 4.17567 4.18344 Alpha virt. eigenvalues -- 4.18900 4.21697 4.22750 4.23180 4.23650 Alpha virt. eigenvalues -- 4.26194 4.27084 4.28571 4.29077 4.30144 Alpha virt. eigenvalues -- 4.31638 4.36374 4.36475 4.37276 4.38659 Alpha virt. eigenvalues -- 4.39700 4.40782 4.43045 4.44535 4.46050 Alpha virt. eigenvalues -- 4.46613 4.47879 4.48981 4.50629 4.52229 Alpha virt. eigenvalues -- 4.53279 4.54534 4.56851 4.56905 4.57806 Alpha virt. eigenvalues -- 4.58340 4.59270 4.61132 4.61718 4.62727 Alpha virt. eigenvalues -- 4.64955 4.65309 4.66436 4.67929 4.68235 Alpha virt. eigenvalues -- 4.70454 4.72965 4.73472 4.75013 4.75492 Alpha virt. eigenvalues -- 4.77464 4.77678 4.80354 4.81999 4.83646 Alpha virt. eigenvalues -- 4.83737 4.85277 4.86117 4.88205 4.89505 Alpha virt. eigenvalues -- 4.90401 4.92708 4.95626 4.96448 4.97167 Alpha virt. eigenvalues -- 5.01006 5.01634 5.02761 5.03572 5.05363 Alpha virt. eigenvalues -- 5.05797 5.08431 5.08698 5.10707 5.11431 Alpha virt. eigenvalues -- 5.11943 5.12383 5.14017 5.16058 5.17131 Alpha virt. eigenvalues -- 5.18199 5.19428 5.21541 5.22654 5.24851 Alpha virt. eigenvalues -- 5.25425 5.26343 5.28442 5.29785 5.30755 Alpha virt. eigenvalues -- 5.31410 5.33152 5.35050 5.37496 5.38252 Alpha virt. eigenvalues -- 5.40060 5.41031 5.43514 5.44142 5.46271 Alpha virt. eigenvalues -- 5.48026 5.48865 5.50178 5.53303 5.56143 Alpha virt. eigenvalues -- 5.57588 5.60274 5.61335 5.65009 5.65635 Alpha virt. eigenvalues -- 5.67313 5.73091 5.76253 5.79636 5.82204 Alpha virt. eigenvalues -- 5.82882 5.83716 5.86575 5.88761 5.91011 Alpha virt. eigenvalues -- 5.92063 5.93178 5.93965 5.95086 5.98674 Alpha virt. eigenvalues -- 6.00151 6.03484 6.07659 6.09707 6.10993 Alpha virt. eigenvalues -- 6.13227 6.21061 6.23412 6.30673 6.32200 Alpha virt. eigenvalues -- 6.35084 6.38778 6.43667 6.46963 6.48652 Alpha virt. eigenvalues -- 6.49014 6.52222 6.54932 6.55622 6.57281 Alpha virt. eigenvalues -- 6.58750 6.60438 6.62055 6.62578 6.65932 Alpha virt. eigenvalues -- 6.67227 6.69815 6.70770 6.73374 6.76569 Alpha virt. eigenvalues -- 6.79592 6.82460 6.83831 6.85059 6.89268 Alpha virt. eigenvalues -- 6.90683 6.95643 6.96722 6.99811 7.02554 Alpha virt. eigenvalues -- 7.02987 7.05463 7.09121 7.12192 7.13995 Alpha virt. eigenvalues -- 7.17054 7.19256 7.24112 7.26380 7.27259 Alpha virt. eigenvalues -- 7.34851 7.37991 7.43690 7.46167 7.51870 Alpha virt. eigenvalues -- 7.68115 7.76724 7.81341 7.88282 7.95463 Alpha virt. eigenvalues -- 8.24916 8.37499 8.44258 13.64868 14.97376 Alpha virt. eigenvalues -- 15.61938 15.82678 17.41628 17.53738 17.88791 Alpha virt. eigenvalues -- 18.14445 18.88638 19.56929 Beta occ. eigenvalues -- -19.37645 -19.32423 -19.30828 -19.29596 -10.37098 Beta occ. eigenvalues -- -10.36302 -10.30521 -10.30442 -10.29237 -10.28050 Beta occ. eigenvalues -- -1.27747 -1.21202 -1.01565 -0.97347 -0.89462 Beta occ. eigenvalues -- -0.85121 -0.81055 -0.79903 -0.71249 -0.66921 Beta occ. eigenvalues -- -0.62201 -0.59927 -0.58438 -0.57979 -0.56085 Beta occ. eigenvalues -- -0.54153 -0.52196 -0.51103 -0.50329 -0.49118 Beta occ. eigenvalues -- -0.48532 -0.47790 -0.47153 -0.45677 -0.44427 Beta occ. eigenvalues -- -0.42895 -0.42339 -0.37505 -0.37271 -0.35402 Beta virt. eigenvalues -- -0.05219 0.02523 0.03356 0.03607 0.04253 Beta virt. eigenvalues -- 0.05213 0.05262 0.05600 0.06146 0.06450 Beta virt. eigenvalues -- 0.07524 0.07644 0.07992 0.08820 0.09588 Beta virt. eigenvalues -- 0.10407 0.10696 0.11071 0.11206 0.11564 Beta virt. eigenvalues -- 0.12326 0.12654 0.12975 0.13316 0.13597 Beta virt. eigenvalues -- 0.13949 0.14196 0.14909 0.14988 0.15278 Beta virt. eigenvalues -- 0.15537 0.16276 0.16743 0.17101 0.17528 Beta virt. eigenvalues -- 0.18015 0.18605 0.18995 0.19297 0.20398 Beta virt. eigenvalues -- 0.20988 0.21420 0.21689 0.22357 0.22893 Beta virt. eigenvalues -- 0.23246 0.23676 0.23804 0.24130 0.25097 Beta virt. eigenvalues -- 0.25297 0.25645 0.26028 0.26342 0.26644 Beta virt. eigenvalues -- 0.26983 0.27819 0.28193 0.28319 0.29078 Beta virt. eigenvalues -- 0.30050 0.30227 0.30726 0.30999 0.31396 Beta virt. eigenvalues -- 0.31856 0.32458 0.32806 0.33027 0.33728 Beta virt. eigenvalues -- 0.33906 0.34344 0.34376 0.35501 0.36003 Beta virt. eigenvalues -- 0.36602 0.37089 0.37531 0.38013 0.38193 Beta virt. eigenvalues -- 0.38580 0.38679 0.39236 0.39443 0.39834 Beta virt. eigenvalues -- 0.40110 0.40719 0.41703 0.41975 0.42319 Beta virt. eigenvalues -- 0.42555 0.42865 0.43185 0.44349 0.44681 Beta virt. eigenvalues -- 0.45133 0.45521 0.45971 0.46109 0.46751 Beta virt. eigenvalues -- 0.47016 0.47388 0.48253 0.48585 0.48874 Beta virt. eigenvalues -- 0.49261 0.49939 0.50082 0.50443 0.50827 Beta virt. eigenvalues -- 0.51160 0.51749 0.52426 0.52860 0.53199 Beta virt. eigenvalues -- 0.54141 0.54502 0.54971 0.55359 0.56249 Beta virt. eigenvalues -- 0.56503 0.56766 0.57295 0.58161 0.58283 Beta virt. eigenvalues -- 0.59072 0.59744 0.60465 0.60837 0.61488 Beta virt. eigenvalues -- 0.61799 0.62295 0.62687 0.63217 0.63903 Beta virt. eigenvalues -- 0.64287 0.64692 0.65297 0.66072 0.67160 Beta virt. eigenvalues -- 0.68055 0.68548 0.68638 0.69768 0.69989 Beta virt. eigenvalues -- 0.71058 0.71827 0.72358 0.73252 0.73662 Beta virt. eigenvalues -- 0.73920 0.75464 0.75569 0.76629 0.77119 Beta virt. eigenvalues -- 0.77326 0.77889 0.78718 0.79440 0.79768 Beta virt. eigenvalues -- 0.80525 0.80712 0.81676 0.82216 0.82842 Beta virt. eigenvalues -- 0.83432 0.83694 0.83852 0.84932 0.85648 Beta virt. eigenvalues -- 0.85943 0.87352 0.87837 0.88115 0.88535 Beta virt. eigenvalues -- 0.88944 0.89580 0.90211 0.90424 0.90587 Beta virt. eigenvalues -- 0.91275 0.91769 0.92137 0.92376 0.92790 Beta virt. eigenvalues -- 0.93164 0.93970 0.94622 0.95548 0.96253 Beta virt. eigenvalues -- 0.96620 0.97260 0.98233 0.98868 0.99071 Beta virt. eigenvalues -- 0.99392 1.00087 1.00569 1.01025 1.02159 Beta virt. eigenvalues -- 1.02821 1.03261 1.04112 1.04433 1.04619 Beta virt. eigenvalues -- 1.05048 1.06362 1.07002 1.07256 1.07353 Beta virt. eigenvalues -- 1.08779 1.08891 1.10052 1.11311 1.11645 Beta virt. eigenvalues -- 1.12248 1.12486 1.12756 1.13477 1.13975 Beta virt. eigenvalues -- 1.15028 1.16254 1.16395 1.17182 1.17813 Beta virt. eigenvalues -- 1.18153 1.18375 1.18988 1.19236 1.20348 Beta virt. eigenvalues -- 1.20980 1.22419 1.22611 1.23140 1.23860 Beta virt. eigenvalues -- 1.24251 1.25061 1.25863 1.27167 1.28475 Beta virt. eigenvalues -- 1.28619 1.30140 1.30774 1.31117 1.31694 Beta virt. eigenvalues -- 1.31722 1.32543 1.34134 1.34727 1.35417 Beta virt. eigenvalues -- 1.35922 1.36967 1.37296 1.37924 1.38819 Beta virt. eigenvalues -- 1.39020 1.40169 1.40546 1.40934 1.41477 Beta virt. eigenvalues -- 1.41912 1.43005 1.43764 1.44855 1.45404 Beta virt. eigenvalues -- 1.45927 1.47083 1.47350 1.48071 1.48834 Beta virt. eigenvalues -- 1.49909 1.50283 1.50324 1.50787 1.51289 Beta virt. eigenvalues -- 1.52949 1.54287 1.54550 1.55145 1.55781 Beta virt. eigenvalues -- 1.56323 1.56945 1.57656 1.58177 1.58555 Beta virt. eigenvalues -- 1.59006 1.60268 1.60423 1.60828 1.61256 Beta virt. eigenvalues -- 1.62340 1.63143 1.63693 1.64677 1.65234 Beta virt. eigenvalues -- 1.65743 1.66073 1.66336 1.67306 1.67584 Beta virt. eigenvalues -- 1.68623 1.69050 1.70029 1.70361 1.71424 Beta virt. eigenvalues -- 1.71602 1.72192 1.73638 1.74120 1.74666 Beta virt. eigenvalues -- 1.75445 1.76470 1.77435 1.77477 1.78621 Beta virt. eigenvalues -- 1.79694 1.79802 1.80219 1.81292 1.81698 Beta virt. eigenvalues -- 1.82491 1.83673 1.84376 1.84703 1.85189 Beta virt. eigenvalues -- 1.85692 1.86757 1.86872 1.89278 1.90026 Beta virt. eigenvalues -- 1.90523 1.91803 1.92635 1.93319 1.94039 Beta virt. eigenvalues -- 1.94235 1.95513 1.95919 1.97128 1.98322 Beta virt. eigenvalues -- 1.98858 2.00158 2.00618 2.01699 2.02347 Beta virt. eigenvalues -- 2.03687 2.04163 2.04738 2.05793 2.06021 Beta virt. eigenvalues -- 2.07387 2.08509 2.08714 2.10082 2.10279 Beta virt. eigenvalues -- 2.11130 2.12789 2.13198 2.14534 2.16008 Beta virt. eigenvalues -- 2.16213 2.16780 2.17451 2.18323 2.19997 Beta virt. eigenvalues -- 2.20909 2.21707 2.22006 2.22776 2.23100 Beta virt. eigenvalues -- 2.23851 2.25009 2.25281 2.26728 2.28046 Beta virt. eigenvalues -- 2.28898 2.29838 2.30574 2.32008 2.32864 Beta virt. eigenvalues -- 2.34644 2.35273 2.36643 2.37322 2.38230 Beta virt. eigenvalues -- 2.39735 2.39876 2.40824 2.42853 2.45120 Beta virt. eigenvalues -- 2.46497 2.46651 2.47219 2.49472 2.50333 Beta virt. eigenvalues -- 2.51817 2.52619 2.53118 2.54837 2.57047 Beta virt. eigenvalues -- 2.58185 2.59629 2.60562 2.62777 2.63010 Beta virt. eigenvalues -- 2.64299 2.67142 2.69034 2.70663 2.71503 Beta virt. eigenvalues -- 2.73910 2.76752 2.77351 2.78098 2.79711 Beta virt. eigenvalues -- 2.80028 2.81867 2.83672 2.85599 2.85902 Beta virt. eigenvalues -- 2.88231 2.91785 2.92113 2.94210 2.96505 Beta virt. eigenvalues -- 2.97201 3.00410 3.02380 3.03293 3.04595 Beta virt. eigenvalues -- 3.06864 3.07600 3.09997 3.12695 3.14485 Beta virt. eigenvalues -- 3.16374 3.19640 3.21567 3.21792 3.22536 Beta virt. eigenvalues -- 3.23766 3.25771 3.27290 3.27979 3.29764 Beta virt. eigenvalues -- 3.31966 3.32896 3.34440 3.36244 3.37070 Beta virt. eigenvalues -- 3.38429 3.39283 3.40638 3.41567 3.42251 Beta virt. eigenvalues -- 3.44484 3.45036 3.45571 3.46274 3.47616 Beta virt. eigenvalues -- 3.47882 3.48885 3.50077 3.51872 3.52763 Beta virt. eigenvalues -- 3.53016 3.54147 3.55477 3.57075 3.57703 Beta virt. eigenvalues -- 3.58576 3.60524 3.61213 3.61851 3.63310 Beta virt. eigenvalues -- 3.63523 3.64537 3.65407 3.68017 3.68370 Beta virt. eigenvalues -- 3.68981 3.70960 3.71354 3.73052 3.75132 Beta virt. eigenvalues -- 3.75494 3.76149 3.76392 3.77287 3.78904 Beta virt. eigenvalues -- 3.79978 3.80897 3.82635 3.83880 3.84186 Beta virt. eigenvalues -- 3.85717 3.88022 3.88769 3.89779 3.89933 Beta virt. eigenvalues -- 3.90586 3.92368 3.93557 3.93804 3.94768 Beta virt. eigenvalues -- 3.95399 3.97123 3.99778 4.00227 4.01397 Beta virt. eigenvalues -- 4.02044 4.02663 4.03993 4.05768 4.06021 Beta virt. eigenvalues -- 4.07010 4.08109 4.09607 4.11152 4.11370 Beta virt. eigenvalues -- 4.12201 4.13354 4.14537 4.16679 4.17685 Beta virt. eigenvalues -- 4.18417 4.18977 4.21750 4.22910 4.23274 Beta virt. eigenvalues -- 4.23811 4.26408 4.27161 4.28649 4.29521 Beta virt. eigenvalues -- 4.30868 4.31870 4.36559 4.36600 4.37385 Beta virt. eigenvalues -- 4.38750 4.39972 4.41127 4.43399 4.44724 Beta virt. eigenvalues -- 4.46127 4.47210 4.48045 4.49024 4.50724 Beta virt. eigenvalues -- 4.52428 4.53353 4.55355 4.56931 4.56988 Beta virt. eigenvalues -- 4.57962 4.58658 4.59334 4.61219 4.61900 Beta virt. eigenvalues -- 4.62936 4.65257 4.65354 4.66501 4.68407 Beta virt. eigenvalues -- 4.68631 4.70848 4.73037 4.73647 4.75058 Beta virt. eigenvalues -- 4.75736 4.77663 4.77739 4.80544 4.82113 Beta virt. eigenvalues -- 4.83702 4.83966 4.85489 4.86203 4.88294 Beta virt. eigenvalues -- 4.89844 4.90665 4.92765 4.95863 4.96520 Beta virt. eigenvalues -- 4.97205 5.01051 5.01699 5.02884 5.03738 Beta virt. eigenvalues -- 5.05498 5.05836 5.08490 5.08731 5.10758 Beta virt. eigenvalues -- 5.11537 5.12018 5.12435 5.14084 5.16103 Beta virt. eigenvalues -- 5.17191 5.18279 5.19535 5.21587 5.22705 Beta virt. eigenvalues -- 5.24909 5.25448 5.26402 5.28500 5.29827 Beta virt. eigenvalues -- 5.30797 5.31447 5.33179 5.35129 5.37567 Beta virt. eigenvalues -- 5.38275 5.40112 5.41113 5.43549 5.44195 Beta virt. eigenvalues -- 5.46332 5.48056 5.48913 5.50229 5.53416 Beta virt. eigenvalues -- 5.56204 5.57646 5.60317 5.61427 5.65097 Beta virt. eigenvalues -- 5.65758 5.67436 5.73421 5.76482 5.79764 Beta virt. eigenvalues -- 5.82382 5.82959 5.84049 5.86665 5.89092 Beta virt. eigenvalues -- 5.91096 5.92257 5.93329 5.94259 5.95965 Beta virt. eigenvalues -- 5.99389 6.01698 6.03524 6.08237 6.09890 Beta virt. eigenvalues -- 6.11051 6.13372 6.21657 6.24733 6.31656 Beta virt. eigenvalues -- 6.33431 6.37546 6.40147 6.46059 6.48929 Beta virt. eigenvalues -- 6.49327 6.49609 6.53018 6.55350 6.55957 Beta virt. eigenvalues -- 6.57488 6.59257 6.60830 6.62968 6.64499 Beta virt. eigenvalues -- 6.66839 6.67533 6.70206 6.72484 6.74299 Beta virt. eigenvalues -- 6.77055 6.81310 6.82944 6.85145 6.86724 Beta virt. eigenvalues -- 6.91840 6.93737 6.96479 6.99477 7.00513 Beta virt. eigenvalues -- 7.03189 7.04340 7.06307 7.09694 7.14571 Beta virt. eigenvalues -- 7.15637 7.17356 7.20168 7.24997 7.27583 Beta virt. eigenvalues -- 7.29400 7.34978 7.39525 7.44921 7.47775 Beta virt. eigenvalues -- 7.52377 7.68217 7.76800 7.82205 7.88456 Beta virt. eigenvalues -- 7.96681 8.24947 8.38327 8.44412 13.67669 Beta virt. eigenvalues -- 14.98802 15.62037 15.82694 17.41626 17.53744 Beta virt. eigenvalues -- 17.88796 18.14456 18.88621 19.56952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456631 0.395482 -0.027813 -0.029267 -0.105842 -0.047565 2 C 0.395482 6.979055 0.410083 0.556187 -0.833492 -0.083758 3 H -0.027813 0.410083 0.426219 -0.016175 -0.015769 -0.024161 4 H -0.029267 0.556187 -0.016175 0.513056 -0.184033 0.015188 5 C -0.105842 -0.833492 -0.015769 -0.184033 6.623730 -0.275486 6 C -0.047565 -0.083758 -0.024161 0.015188 -0.275486 6.648746 7 H 0.001213 0.048929 0.014639 0.000450 -0.027203 0.504838 8 H 0.014277 0.021949 -0.036032 0.002725 -0.133818 0.239031 9 C -0.017615 -0.083738 0.012006 0.005210 0.066693 -0.329967 10 H 0.003651 -0.015869 0.000214 -0.003550 0.085724 -0.016992 11 C -0.006110 0.008836 -0.003229 0.004777 -0.123089 0.047766 12 H -0.002074 0.001289 -0.000142 0.000532 -0.011040 -0.030180 13 H -0.000039 0.002616 0.000786 -0.000092 0.007992 0.001104 14 H -0.002014 -0.003184 -0.000726 0.000226 -0.010986 -0.003211 15 C 0.029350 -0.161622 -0.032037 -0.056991 -0.777501 0.115988 16 H 0.000775 -0.035463 -0.005941 -0.004472 0.008099 -0.019809 17 H 0.002862 0.015470 -0.000105 -0.002031 -0.111860 -0.036882 18 H -0.002334 -0.033141 -0.001723 -0.006836 -0.039564 0.004880 19 O 0.031066 0.103199 -0.005804 0.027728 -0.468934 0.080242 20 O -0.000444 0.002844 0.001291 -0.004193 -0.068549 -0.045981 21 H -0.000462 0.005975 0.000751 0.000090 -0.007942 0.013610 22 O 0.001887 0.005051 -0.000201 -0.001034 0.020196 0.068168 23 O -0.001260 -0.004009 -0.000034 0.000324 -0.005928 0.018729 7 8 9 10 11 12 1 H 0.001213 0.014277 -0.017615 0.003651 -0.006110 -0.002074 2 C 0.048929 0.021949 -0.083738 -0.015869 0.008836 0.001289 3 H 0.014639 -0.036032 0.012006 0.000214 -0.003229 -0.000142 4 H 0.000450 0.002725 0.005210 -0.003550 0.004777 0.000532 5 C -0.027203 -0.133818 0.066693 0.085724 -0.123089 -0.011040 6 C 0.504838 0.239031 -0.329967 -0.016992 0.047766 -0.030180 7 H 0.929223 -0.221419 -0.174447 -0.008633 -0.027425 -0.011020 8 H -0.221419 0.945379 -0.251405 -0.015353 -0.023916 -0.032913 9 C -0.174447 -0.251405 6.624279 0.339785 -0.449634 -0.019791 10 H -0.008633 -0.015353 0.339785 0.585945 -0.210655 -0.016827 11 C -0.027425 -0.023916 -0.449634 -0.210655 6.623144 0.450376 12 H -0.011020 -0.032913 -0.019791 -0.016827 0.450376 0.409980 13 H 0.011343 -0.000821 -0.010374 0.018370 0.313043 -0.023183 14 H -0.008547 0.010268 -0.086372 -0.047740 0.542545 0.014418 15 C -0.146842 0.030041 -0.040814 -0.007054 0.015459 0.003155 16 H -0.007123 -0.014017 0.002610 0.001298 0.000400 0.000170 17 H -0.038902 0.001968 0.012278 -0.000413 0.000277 0.000187 18 H -0.004614 -0.000687 0.006227 -0.000308 0.000907 0.000233 19 O 0.024234 0.011807 0.035956 -0.015384 -0.015443 -0.002203 20 O 0.011980 0.013557 -0.008550 -0.005217 0.000871 -0.000005 21 H -0.021997 0.003885 0.005120 0.011691 0.003497 0.000279 22 O 0.051704 0.030706 -0.308312 -0.068479 0.043684 0.010680 23 O -0.067516 0.019156 -0.072379 0.037778 0.004813 -0.004766 13 14 15 16 17 18 1 H -0.000039 -0.002014 0.029350 0.000775 0.002862 -0.002334 2 C 0.002616 -0.003184 -0.161622 -0.035463 0.015470 -0.033141 3 H 0.000786 -0.000726 -0.032037 -0.005941 -0.000105 -0.001723 4 H -0.000092 0.000226 -0.056991 -0.004472 -0.002031 -0.006836 5 C 0.007992 -0.010986 -0.777501 0.008099 -0.111860 -0.039564 6 C 0.001104 -0.003211 0.115988 -0.019809 -0.036882 0.004880 7 H 0.011343 -0.008547 -0.146842 -0.007123 -0.038902 -0.004614 8 H -0.000821 0.010268 0.030041 -0.014017 0.001968 -0.000687 9 C -0.010374 -0.086372 -0.040814 0.002610 0.012278 0.006227 10 H 0.018370 -0.047740 -0.007054 0.001298 -0.000413 -0.000308 11 C 0.313043 0.542545 0.015459 0.000400 0.000277 0.000907 12 H -0.023183 0.014418 0.003155 0.000170 0.000187 0.000233 13 H 0.368329 -0.026908 -0.000396 -0.000107 -0.000127 0.000153 14 H -0.026908 0.420657 0.000926 -0.000109 0.000149 0.000048 15 C -0.000396 0.000926 7.220831 0.439590 0.484106 0.440824 16 H -0.000107 -0.000109 0.439590 0.390249 0.007142 -0.008073 17 H -0.000127 0.000149 0.484106 0.007142 0.384278 -0.005026 18 H 0.000153 0.000048 0.440824 -0.008073 -0.005026 0.408202 19 O 0.001674 -0.000636 0.004580 -0.011144 0.009931 -0.018037 20 O -0.000370 -0.000105 0.001232 -0.001414 -0.007365 0.001472 21 H -0.000392 0.000191 0.000345 -0.001295 -0.000161 0.001356 22 O -0.001364 0.028167 -0.003492 -0.000660 -0.001035 -0.000512 23 O -0.000032 -0.003475 0.004445 0.000689 -0.000264 0.000290 19 20 21 22 23 1 H 0.031066 -0.000444 -0.000462 0.001887 -0.001260 2 C 0.103199 0.002844 0.005975 0.005051 -0.004009 3 H -0.005804 0.001291 0.000751 -0.000201 -0.000034 4 H 0.027728 -0.004193 0.000090 -0.001034 0.000324 5 C -0.468934 -0.068549 -0.007942 0.020196 -0.005928 6 C 0.080242 -0.045981 0.013610 0.068168 0.018729 7 H 0.024234 0.011980 -0.021997 0.051704 -0.067516 8 H 0.011807 0.013557 0.003885 0.030706 0.019156 9 C 0.035956 -0.008550 0.005120 -0.308312 -0.072379 10 H -0.015384 -0.005217 0.011691 -0.068479 0.037778 11 C -0.015443 0.000871 0.003497 0.043684 0.004813 12 H -0.002203 -0.000005 0.000279 0.010680 -0.004766 13 H 0.001674 -0.000370 -0.000392 -0.001364 -0.000032 14 H -0.000636 -0.000105 0.000191 0.028167 -0.003475 15 C 0.004580 0.001232 0.000345 -0.003492 0.004445 16 H -0.011144 -0.001414 -0.001295 -0.000660 0.000689 17 H 0.009931 -0.007365 -0.000161 -0.001035 -0.000264 18 H -0.018037 0.001472 0.001356 -0.000512 0.000290 19 O 8.977715 -0.158574 0.018265 0.016228 -0.003338 20 O -0.158574 8.618638 0.177680 0.000298 -0.027962 21 H 0.018265 0.177680 0.477354 -0.008464 0.006530 22 O 0.016228 0.000298 -0.008464 8.659769 -0.247541 23 O -0.003338 -0.027962 0.006530 -0.247541 8.710927 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002751 0.001048 0.001156 -0.000483 -0.004923 0.003011 2 C 0.001048 0.019244 0.007605 0.000784 -0.013779 0.003288 3 H 0.001156 0.007605 0.002049 0.000675 -0.007888 0.002356 4 H -0.000483 0.000784 0.000675 -0.001057 0.001122 -0.000866 5 C -0.004923 -0.013779 -0.007888 0.001122 0.028177 -0.003305 6 C 0.003011 0.003288 0.002356 -0.000866 -0.003305 0.063520 7 H 0.004443 0.016048 0.002355 -0.000260 -0.022137 -0.010115 8 H -0.004556 -0.023144 -0.002835 -0.000220 0.017463 -0.034532 9 C 0.002715 0.003101 -0.002103 -0.000519 -0.008685 0.000609 10 H -0.000314 -0.002237 -0.001464 -0.000189 0.007428 -0.002746 11 C -0.001683 0.000923 0.000745 0.000361 -0.000649 -0.004058 12 H 0.000101 0.000791 0.000006 0.000049 0.000630 0.000641 13 H 0.000849 0.000361 0.000230 0.000020 -0.001092 0.008190 14 H -0.001130 -0.000382 0.000042 0.000047 0.000705 -0.006808 15 C -0.001890 -0.011528 -0.002525 0.000148 0.006746 -0.004900 16 H -0.000136 -0.000577 -0.000439 -0.000101 -0.000471 -0.000257 17 H -0.000382 -0.000969 -0.000158 0.000063 0.002735 -0.001954 18 H 0.000203 0.000284 0.000040 -0.000007 -0.001340 0.001225 19 O 0.000161 -0.001058 0.000139 -0.000018 -0.001368 0.003019 20 O 0.000064 0.000454 0.000081 0.000087 -0.001112 -0.000046 21 H -0.000128 -0.000312 0.000001 0.000016 0.001837 -0.000629 22 O -0.000665 0.000171 0.000062 0.000060 -0.001449 -0.010406 23 O 0.000380 -0.000815 0.000015 -0.000058 0.003880 0.019550 7 8 9 10 11 12 1 H 0.004443 -0.004556 0.002715 -0.000314 -0.001683 0.000101 2 C 0.016048 -0.023144 0.003101 -0.002237 0.000923 0.000791 3 H 0.002355 -0.002835 -0.002103 -0.001464 0.000745 0.000006 4 H -0.000260 -0.000220 -0.000519 -0.000189 0.000361 0.000049 5 C -0.022137 0.017463 -0.008685 0.007428 -0.000649 0.000630 6 C -0.010115 -0.034532 0.000609 -0.002746 -0.004058 0.000641 7 H 0.174788 -0.092075 -0.040446 -0.013166 -0.002587 -0.000075 8 H -0.092075 0.046106 0.077442 0.016103 -0.002253 0.003677 9 C -0.040446 0.077442 -0.026466 -0.002455 -0.009522 -0.004163 10 H -0.013166 0.016103 -0.002455 0.008950 -0.004728 -0.000303 11 C -0.002587 -0.002253 -0.009522 -0.004728 0.020172 -0.000087 12 H -0.000075 0.003677 -0.004163 -0.000303 -0.000087 -0.005611 13 H 0.004403 -0.010165 0.004251 -0.001935 -0.005952 0.001888 14 H -0.003224 0.003185 -0.008474 0.001221 0.006987 0.000956 15 C -0.019286 0.011970 0.002403 0.002712 -0.000476 0.000072 16 H -0.002125 0.002954 -0.000808 0.000040 0.000082 0.000046 17 H -0.004022 0.001104 0.000211 0.000432 0.000143 0.000056 18 H 0.000532 0.000206 -0.000063 -0.000207 0.000004 -0.000024 19 O -0.001030 -0.000983 0.001565 0.000066 0.000104 0.000112 20 O 0.001550 -0.000718 0.000652 0.000065 -0.000034 0.000015 21 H -0.003149 0.000087 0.002236 0.000378 0.000202 0.000042 22 O 0.039182 -0.019489 -0.031082 -0.005212 0.009345 0.000069 23 O -0.037193 0.004598 0.026567 -0.004763 -0.003099 -0.000160 13 14 15 16 17 18 1 H 0.000849 -0.001130 -0.001890 -0.000136 -0.000382 0.000203 2 C 0.000361 -0.000382 -0.011528 -0.000577 -0.000969 0.000284 3 H 0.000230 0.000042 -0.002525 -0.000439 -0.000158 0.000040 4 H 0.000020 0.000047 0.000148 -0.000101 0.000063 -0.000007 5 C -0.001092 0.000705 0.006746 -0.000471 0.002735 -0.001340 6 C 0.008190 -0.006808 -0.004900 -0.000257 -0.001954 0.001225 7 H 0.004403 -0.003224 -0.019286 -0.002125 -0.004022 0.000532 8 H -0.010165 0.003185 0.011970 0.002954 0.001104 0.000206 9 C 0.004251 -0.008474 0.002403 -0.000808 0.000211 -0.000063 10 H -0.001935 0.001221 0.002712 0.000040 0.000432 -0.000207 11 C -0.005952 0.006987 -0.000476 0.000082 0.000143 0.000004 12 H 0.001888 0.000956 0.000072 0.000046 0.000056 -0.000024 13 H 0.005607 -0.006254 -0.000289 -0.000001 -0.000049 -0.000005 14 H -0.006254 0.009087 0.000113 -0.000007 0.000027 0.000011 15 C -0.000289 0.000113 0.016256 0.002221 0.002486 -0.001701 16 H -0.000001 -0.000007 0.002221 -0.000479 0.000280 -0.000404 17 H -0.000049 0.000027 0.002486 0.000280 0.001301 -0.001126 18 H -0.000005 0.000011 -0.001701 -0.000404 -0.001126 0.002332 19 O -0.000234 0.000056 -0.001005 0.000229 -0.000711 0.000422 20 O 0.000001 -0.000026 -0.000553 -0.000071 -0.000197 0.000153 21 H 0.000005 -0.000009 0.000247 0.000044 0.000145 -0.000048 22 O -0.001157 0.006572 -0.000569 -0.000003 -0.000351 0.000061 23 O 0.000239 -0.000666 0.000334 0.000000 0.000440 -0.000015 19 20 21 22 23 1 H 0.000161 0.000064 -0.000128 -0.000665 0.000380 2 C -0.001058 0.000454 -0.000312 0.000171 -0.000815 3 H 0.000139 0.000081 0.000001 0.000062 0.000015 4 H -0.000018 0.000087 0.000016 0.000060 -0.000058 5 C -0.001368 -0.001112 0.001837 -0.001449 0.003880 6 C 0.003019 -0.000046 -0.000629 -0.010406 0.019550 7 H -0.001030 0.001550 -0.003149 0.039182 -0.037193 8 H -0.000983 -0.000718 0.000087 -0.019489 0.004598 9 C 0.001565 0.000652 0.002236 -0.031082 0.026567 10 H 0.000066 0.000065 0.000378 -0.005212 -0.004763 11 C 0.000104 -0.000034 0.000202 0.009345 -0.003099 12 H 0.000112 0.000015 0.000042 0.000069 -0.000160 13 H -0.000234 0.000001 0.000005 -0.001157 0.000239 14 H 0.000056 -0.000026 -0.000009 0.006572 -0.000666 15 C -0.001005 -0.000553 0.000247 -0.000569 0.000334 16 H 0.000229 -0.000071 0.000044 -0.000003 0.000000 17 H -0.000711 -0.000197 0.000145 -0.000351 0.000440 18 H 0.000422 0.000153 -0.000048 0.000061 -0.000015 19 O 0.002550 -0.000216 -0.000017 -0.000314 0.000757 20 O -0.000216 0.000778 -0.000077 0.000103 -0.001039 21 H -0.000017 -0.000077 -0.001233 -0.001146 -0.001295 22 O -0.000314 0.000103 -0.001146 0.482189 -0.151412 23 O 0.000757 -0.001039 -0.001295 -0.151412 0.827258 Mulliken charges and spin densities: 1 2 1 H 0.305645 0.000592 2 C -1.302691 -0.000700 3 H 0.303903 0.000144 4 H 0.182182 -0.000347 5 C 2.388601 0.002523 6 C -0.844301 0.024787 7 H 0.167134 -0.007591 8 H 0.385632 -0.006076 9 C 0.743235 -0.013037 10 H 0.348018 -0.002324 11 C -1.200894 0.003941 12 H 0.262844 -0.001274 13 H 0.338797 -0.001094 14 H 0.176418 0.002030 15 C -1.564123 0.000983 16 H 0.258606 0.000014 17 H 0.285521 -0.000499 18 H 0.256263 0.000531 19 O -0.643126 0.002226 20 O -0.501136 -0.000088 21 H 0.314094 -0.002801 22 O -0.295444 0.314557 23 O -0.365178 0.683503 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.510961 -0.000311 5 C 2.388601 0.002523 6 C -0.291535 0.011120 9 C 1.091253 -0.015361 11 C -0.422835 0.003602 15 C -0.763733 0.001029 19 O -0.643126 0.002226 20 O -0.187042 -0.002889 22 O -0.295444 0.314557 23 O -0.365178 0.683503 Electronic spatial extent (au): = 1609.5799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3425 Y= -4.0472 Z= 0.8226 Tot= 4.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3716 YY= -63.0193 ZZ= -61.2233 XY= 0.3547 XZ= 2.8262 YZ= 1.0883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5002 YY= -0.1479 ZZ= 1.6480 XY= 0.3547 XZ= 2.8262 YZ= 1.0883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6174 YYY= 8.6209 ZZZ= -1.7477 XYY= -6.2376 XXY= -11.6710 XXZ= -3.1290 XZZ= -5.9591 YZZ= 3.7011 YYZ= 0.5334 XYZ= 3.1124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1141.8675 YYYY= -661.9198 ZZZZ= -248.5029 XXXY= 15.1234 XXXZ= -1.0472 YYYX= -9.9873 YYYZ= -5.4701 ZZZX= -4.5372 ZZZY= -2.4599 XXYY= -318.6224 XXZZ= -228.8443 YYZZ= -148.4007 XXYZ= 2.3640 YYXZ= 3.2457 ZZXY= -3.4686 N-N= 6.082082642722D+02 E-N=-2.473865635640D+03 KE= 5.337166422217D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08182 0.02920 0.02729 2 C(13) -0.00006 -0.06421 -0.02291 -0.02142 3 H(1) -0.00001 -0.02452 -0.00875 -0.00818 4 H(1) 0.00000 0.00844 0.00301 0.00281 5 C(13) -0.00043 -0.47879 -0.17084 -0.15971 6 C(13) 0.00350 3.93848 1.40535 1.31374 7 H(1) -0.00044 -1.95058 -0.69601 -0.65064 8 H(1) -0.00035 -1.54786 -0.55231 -0.51631 9 C(13) -0.00986 -11.08738 -3.95625 -3.69835 10 H(1) 0.00399 17.81580 6.35712 5.94271 11 C(13) -0.00030 -0.33647 -0.12006 -0.11223 12 H(1) -0.00014 -0.64153 -0.22891 -0.21399 13 H(1) -0.00040 -1.78286 -0.63617 -0.59470 14 H(1) -0.00008 -0.34296 -0.12238 -0.11440 15 C(13) 0.00109 1.22802 0.43819 0.40962 16 H(1) -0.00002 -0.08043 -0.02870 -0.02683 17 H(1) -0.00001 -0.05635 -0.02011 -0.01880 18 H(1) 0.00012 0.54747 0.19535 0.18262 19 O(17) 0.00015 -0.08933 -0.03188 -0.02980 20 O(17) -0.00123 0.74278 0.26504 0.24776 21 H(1) 0.00003 0.11808 0.04213 0.03939 22 O(17) 0.04217 -25.56407 -9.12190 -8.52726 23 O(17) 0.04056 -24.59019 -8.77439 -8.20240 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000331 0.000589 -0.000919 2 Atom 0.001022 0.000147 -0.001169 3 Atom 0.000431 0.000578 -0.001009 4 Atom 0.000860 -0.000184 -0.000676 5 Atom 0.005570 -0.002053 -0.003517 6 Atom 0.015642 -0.008871 -0.006772 7 Atom 0.005883 -0.003661 -0.002222 8 Atom -0.000154 0.001987 -0.001832 9 Atom 0.000243 0.009220 -0.009464 10 Atom -0.002205 0.004601 -0.002397 11 Atom -0.005660 0.010057 -0.004397 12 Atom -0.004113 0.007424 -0.003311 13 Atom -0.002281 0.004403 -0.002122 14 Atom -0.003636 0.007199 -0.003563 15 Atom 0.002929 -0.001555 -0.001374 16 Atom 0.001109 -0.000470 -0.000640 17 Atom 0.002323 -0.001316 -0.001007 18 Atom 0.001554 -0.000749 -0.000804 19 Atom 0.015141 -0.007818 -0.007323 20 Atom 0.008789 -0.005432 -0.003357 21 Atom 0.021480 -0.011311 -0.010169 22 Atom -0.439834 -0.849979 1.289813 23 Atom -0.743154 -1.456397 2.199550 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002068 -0.001104 0.001218 2 Atom -0.001895 -0.000595 0.000551 3 Atom -0.001502 -0.000139 0.000165 4 Atom -0.001091 -0.000578 0.000365 5 Atom -0.002479 -0.001340 -0.000239 6 Atom -0.004690 0.016708 -0.001457 7 Atom -0.006351 0.010021 -0.004351 8 Atom -0.003733 0.002497 -0.003483 9 Atom -0.009914 -0.000691 0.002982 10 Atom -0.008756 -0.008324 0.010040 11 Atom -0.001079 0.000010 -0.000471 12 Atom 0.001185 -0.000178 -0.002942 13 Atom -0.001165 -0.000133 0.000846 14 Atom 0.003399 0.000999 0.003400 15 Atom -0.000720 0.001671 -0.000060 16 Atom -0.001085 0.000867 -0.000511 17 Atom -0.000468 0.001429 -0.000082 18 Atom -0.000594 0.000140 -0.000057 19 Atom -0.004484 -0.002025 0.000305 20 Atom 0.006632 -0.009984 -0.003262 21 Atom 0.007142 -0.007547 -0.001679 22 Atom 0.032987 0.939800 0.198223 23 Atom 0.126377 1.598196 0.315976 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 -0.868 -0.310 -0.290 0.5211 0.7297 -0.4428 1 H(1) Bbb -0.0016 -0.833 -0.297 -0.278 0.5713 0.0873 0.8161 Bcc 0.0032 1.702 0.607 0.568 -0.6341 0.6782 0.3714 Baa -0.0014 -0.189 -0.068 -0.063 0.3784 0.6820 -0.6258 2 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.5225 0.4007 0.7526 Bcc 0.0027 0.362 0.129 0.121 0.7641 -0.6118 -0.2048 Baa -0.0010 -0.549 -0.196 -0.183 -0.2380 -0.3165 0.9183 3 H(1) Bbb -0.0010 -0.531 -0.189 -0.177 0.6859 0.6147 0.3896 Bcc 0.0020 1.080 0.385 0.360 -0.6877 0.7225 0.0708 Baa -0.0009 -0.465 -0.166 -0.155 0.4059 0.8378 -0.3652 4 H(1) Bbb -0.0009 -0.464 -0.166 -0.155 0.4154 0.1868 0.8903 Bcc 0.0017 0.929 0.331 0.310 0.8141 -0.5130 -0.2721 Baa -0.0040 -0.533 -0.190 -0.178 0.2296 0.4062 0.8844 5 C(13) Bbb -0.0025 -0.333 -0.119 -0.111 0.1935 0.8715 -0.4505 Bcc 0.0065 0.866 0.309 0.289 0.9539 -0.2746 -0.1215 Baa -0.0158 -2.122 -0.757 -0.708 -0.4808 -0.1431 0.8651 6 C(13) Bbb -0.0094 -1.264 -0.451 -0.422 0.0549 0.9797 0.1926 Bcc 0.0252 3.387 1.208 1.130 0.8751 -0.1401 0.4632 Baa -0.0090 -4.791 -1.710 -1.598 -0.5524 0.0221 0.8333 7 H(1) Bbb -0.0067 -3.586 -1.280 -1.196 0.3193 0.9290 0.1871 Bcc 0.0157 8.377 2.989 2.794 0.7700 -0.3695 0.5202 Baa -0.0039 -2.104 -0.751 -0.702 -0.1892 0.4061 0.8940 8 H(1) Bbb -0.0030 -1.579 -0.563 -0.527 0.8223 0.5631 -0.0818 Bcc 0.0069 3.682 1.314 1.228 -0.5366 0.7197 -0.4405 Baa -0.0101 -1.350 -0.482 -0.450 -0.1555 -0.2286 0.9610 9 C(13) Bbb -0.0059 -0.789 -0.282 -0.263 0.8310 0.4957 0.2523 Bcc 0.0159 2.139 0.763 0.714 -0.5341 0.8379 0.1128 Baa -0.0108 -5.774 -2.060 -1.926 0.5732 -0.1930 0.7964 10 H(1) Bbb -0.0078 -4.168 -1.487 -1.390 0.6497 0.6994 -0.2981 Bcc 0.0186 9.941 3.547 3.316 -0.4994 0.6882 0.5263 Baa -0.0057 -0.770 -0.275 -0.257 0.9975 0.0687 0.0168 11 C(13) Bbb -0.0044 -0.592 -0.211 -0.197 -0.0190 0.0311 0.9993 Bcc 0.0101 1.362 0.486 0.454 -0.0681 0.9972 -0.0323 Baa -0.0043 -2.290 -0.817 -0.764 0.8790 -0.1978 -0.4339 12 H(1) Bbb -0.0040 -2.134 -0.761 -0.712 0.4671 0.1747 0.8667 Bcc 0.0083 4.424 1.579 1.476 0.0957 0.9645 -0.2460 Baa -0.0025 -1.323 -0.472 -0.441 0.9843 0.1717 -0.0415 13 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.0619 -0.1156 0.9914 Bcc 0.0047 2.512 0.896 0.838 -0.1654 0.9783 0.1244 Baa -0.0046 -2.464 -0.879 -0.822 0.9473 -0.2006 -0.2499 14 H(1) Bbb -0.0045 -2.425 -0.865 -0.809 0.1775 -0.3208 0.9304 Bcc 0.0092 4.890 1.745 1.631 0.2668 0.9257 0.2682 Baa -0.0020 -0.272 -0.097 -0.091 -0.3442 -0.4179 0.8408 15 C(13) Bbb -0.0016 -0.211 -0.075 -0.070 -0.0191 0.8984 0.4387 Bcc 0.0036 0.483 0.172 0.161 0.9387 -0.1349 0.3172 Baa -0.0011 -0.575 -0.205 -0.192 0.1180 0.7540 0.6462 16 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.5434 -0.4957 0.6775 Bcc 0.0020 1.088 0.388 0.363 0.8311 -0.4311 0.3512 Baa -0.0016 -0.838 -0.299 -0.280 -0.3583 -0.3845 0.8508 17 H(1) Bbb -0.0013 -0.711 -0.254 -0.237 -0.0383 0.9165 0.3981 Bcc 0.0029 1.549 0.553 0.517 0.9328 -0.1100 0.3431 Baa -0.0009 -0.480 -0.171 -0.160 0.2144 0.9442 0.2500 18 H(1) Bbb -0.0008 -0.431 -0.154 -0.144 -0.1151 -0.2298 0.9664 Bcc 0.0017 0.911 0.325 0.304 0.9699 -0.2360 0.0595 Baa -0.0087 0.627 0.224 0.209 0.1899 0.9797 0.0638 19 O(17) Bbb -0.0075 0.542 0.194 0.181 0.0733 -0.0789 0.9942 Bcc 0.0162 -1.170 -0.417 -0.390 0.9791 -0.1842 -0.0868 Baa -0.0091 0.658 0.235 0.219 0.5461 -0.2884 0.7865 20 O(17) Bbb -0.0078 0.561 0.200 0.187 -0.1145 0.9044 0.4111 Bcc 0.0168 -1.219 -0.435 -0.407 0.8299 0.3145 -0.4609 Baa -0.0128 -6.835 -2.439 -2.280 -0.1801 0.9778 0.1068 21 H(1) Bbb -0.0119 -6.335 -2.260 -2.113 0.2331 -0.0631 0.9704 Bcc 0.0247 13.170 4.699 4.393 0.9556 0.1997 -0.2166 Baa -0.9082 65.714 23.448 21.920 0.5827 0.7484 -0.3167 22 O(17) Bbb -0.8088 58.522 20.882 19.521 0.7078 -0.6589 -0.2547 Bcc 1.7169 -124.236 -44.331 -41.441 0.3993 0.0757 0.9137 Baa -1.4858 107.510 38.362 35.861 0.2070 0.9630 -0.1724 23 O(17) Bbb -1.4412 104.282 37.210 34.785 0.8927 -0.2580 -0.3695 Bcc 2.9269 -211.791 -75.572 -70.646 0.4003 0.0774 0.9131 --------------------------------------------------------------------------------- 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 0.001954687 0.000941894 0.002778488 2 6 -0.000369423 0.000535559 0.001278091 3 1 -0.000521355 0.003429062 -0.001677558 4 1 -0.003209636 0.000060751 0.002126540 5 6 -0.000851183 0.003608974 -0.003476320 6 6 0.000483428 -0.000659197 -0.001412321 7 1 0.000389653 -0.002315022 -0.002628536 8 1 0.000147788 0.002625741 -0.002633032 9 6 -0.002644819 0.004227749 0.002509496 10 1 -0.000101376 -0.000881843 0.002852251 11 6 0.000920745 0.000477041 -0.000185330 12 1 0.001619453 0.001125132 -0.003347929 13 1 -0.001439956 0.003330592 0.000954061 14 1 0.003382370 0.000377856 0.002287489 15 6 -0.000845437 -0.000284991 -0.000847053 16 1 -0.000716949 0.002632247 -0.002726681 17 1 -0.000103729 -0.003051468 -0.002023776 18 1 -0.003599079 -0.000348730 0.001403116 19 8 -0.001980192 0.007821902 0.013356573 20 8 -0.008191462 -0.013875132 -0.008556281 21 1 0.010364928 -0.002401508 0.001617459 22 8 0.011034507 0.013242919 -0.006131011 23 8 -0.005722962 -0.020619527 0.004482266 ------------------------------------------------------------------- Cartesian Forces: Max 0.020619527 RMS 0.005015690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021817947 RMS 0.003773517 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 0.00243 0.00310 0.00337 0.00494 Eigenvalues --- 0.00556 0.00591 0.01061 0.03267 0.03726 Eigenvalues --- 0.04141 0.04706 0.04835 0.05442 0.05571 Eigenvalues --- 0.05577 0.05646 0.05652 0.05758 0.05810 Eigenvalues --- 0.06825 0.07988 0.08568 0.12387 0.15829 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16847 0.16898 0.19292 0.21945 0.25000 Eigenvalues --- 0.25000 0.27748 0.28559 0.29016 0.29203 Eigenvalues --- 0.30313 0.33904 0.34030 0.34078 0.34139 Eigenvalues --- 0.34153 0.34205 0.34213 0.34227 0.34276 Eigenvalues --- 0.34295 0.34299 0.34405 0.34446 0.37833 Eigenvalues --- 0.38552 0.50897 0.61909 RFO step: Lambda=-4.62775837D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05877630 RMS(Int)= 0.00330561 Iteration 2 RMS(Cart)= 0.00327535 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00001632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06986 -0.00343 0.00000 -0.00989 -0.00989 2.05997 R2 2.07072 -0.00380 0.00000 -0.01096 -0.01096 2.05976 R3 2.06835 -0.00381 0.00000 -0.01097 -0.01097 2.05738 R4 2.89969 -0.00693 0.00000 -0.02351 -0.02351 2.87618 R5 2.92692 -0.00868 0.00000 -0.03076 -0.03076 2.89616 R6 2.89580 -0.00681 0.00000 -0.02294 -0.02294 2.87286 R7 2.73569 -0.01057 0.00000 -0.02709 -0.02709 2.70860 R8 2.06829 -0.00344 0.00000 -0.00990 -0.00990 2.05838 R9 2.07280 -0.00368 0.00000 -0.01067 -0.01067 2.06213 R10 2.90933 -0.00774 0.00000 -0.02667 -0.02667 2.88266 R11 2.06652 -0.00291 0.00000 -0.00833 -0.00833 2.05819 R12 2.87344 -0.00688 0.00000 -0.02235 -0.02235 2.85109 R13 2.80793 -0.00915 0.00000 -0.02662 -0.02662 2.78131 R14 2.07096 -0.00383 0.00000 -0.01106 -0.01106 2.05990 R15 2.06972 -0.00365 0.00000 -0.01052 -0.01052 2.05920 R16 2.06867 -0.00407 0.00000 -0.01171 -0.01171 2.05697 R17 2.07199 -0.00380 0.00000 -0.01101 -0.01101 2.06098 R18 2.06584 -0.00361 0.00000 -0.01034 -0.01034 2.05549 R19 2.06949 -0.00384 0.00000 -0.01108 -0.01108 2.05841 R20 2.74609 -0.01777 0.00000 -0.04641 -0.04641 2.69969 R21 1.85671 -0.01068 0.00000 -0.02079 -0.02079 1.83592 R22 2.49461 -0.02182 0.00000 -0.03498 -0.03498 2.45963 A1 1.89473 0.00061 0.00000 0.00204 0.00202 1.89675 A2 1.88169 0.00077 0.00000 0.00559 0.00558 1.88728 A3 1.95383 -0.00088 0.00000 -0.00578 -0.00580 1.94804 A4 1.89183 0.00063 0.00000 0.00467 0.00467 1.89650 A5 1.91905 -0.00065 0.00000 -0.00441 -0.00443 1.91462 A6 1.92122 -0.00040 0.00000 -0.00154 -0.00154 1.91968 A7 1.96242 -0.00089 0.00000 -0.00854 -0.00853 1.95389 A8 1.93528 0.00031 0.00000 0.00399 0.00397 1.93924 A9 1.78240 0.00060 0.00000 0.00594 0.00589 1.78829 A10 1.92585 0.00036 0.00000 0.00014 0.00015 1.92600 A11 1.92296 -0.00053 0.00000 -0.00655 -0.00653 1.91643 A12 1.93074 0.00016 0.00000 0.00543 0.00541 1.93615 A13 1.88824 0.00112 0.00000 0.00474 0.00474 1.89298 A14 1.89647 0.00063 0.00000 -0.00109 -0.00112 1.89535 A15 1.99727 -0.00337 0.00000 -0.01781 -0.01784 1.97943 A16 1.85830 -0.00016 0.00000 0.00889 0.00887 1.86716 A17 1.89981 0.00079 0.00000 0.00300 0.00299 1.90280 A18 1.91853 0.00119 0.00000 0.00416 0.00409 1.92262 A19 1.93164 0.00003 0.00000 -0.00480 -0.00484 1.92680 A20 2.00917 -0.00123 0.00000 -0.00771 -0.00773 2.00144 A21 1.91996 0.00023 0.00000 0.00277 0.00279 1.92275 A22 1.94737 0.00034 0.00000 -0.00079 -0.00086 1.94651 A23 1.82078 0.00003 0.00000 0.00659 0.00659 1.82737 A24 1.82214 0.00077 0.00000 0.00624 0.00625 1.82839 A25 1.93574 -0.00065 0.00000 -0.00395 -0.00396 1.93177 A26 1.90820 -0.00105 0.00000 -0.00695 -0.00696 1.90124 A27 1.94298 -0.00035 0.00000 -0.00156 -0.00156 1.94141 A28 1.88624 0.00072 0.00000 0.00323 0.00321 1.88944 A29 1.89775 0.00067 0.00000 0.00509 0.00509 1.90284 A30 1.89155 0.00074 0.00000 0.00453 0.00453 1.89607 A31 1.92830 -0.00072 0.00000 -0.00477 -0.00478 1.92352 A32 1.93260 -0.00059 0.00000 -0.00359 -0.00360 1.92900 A33 1.92118 -0.00046 0.00000 -0.00236 -0.00236 1.91881 A34 1.89651 0.00059 0.00000 0.00276 0.00275 1.89926 A35 1.89310 0.00060 0.00000 0.00368 0.00368 1.89677 A36 1.89121 0.00064 0.00000 0.00467 0.00467 1.89588 A37 1.91798 -0.00406 0.00000 -0.01594 -0.01594 1.90204 A38 1.75630 -0.00145 0.00000 -0.00879 -0.00879 1.74752 A39 1.97191 -0.00343 0.00000 -0.01349 -0.01349 1.95842 D1 1.01739 -0.00037 0.00000 -0.00387 -0.00387 1.01353 D2 -3.10047 -0.00033 0.00000 -0.00698 -0.00698 -3.10745 D3 -1.04316 0.00032 0.00000 0.00433 0.00435 -1.03880 D4 -1.09018 -0.00012 0.00000 0.00041 0.00040 -1.08979 D5 1.07514 -0.00007 0.00000 -0.00271 -0.00272 1.07242 D6 3.13245 0.00057 0.00000 0.00861 0.00862 3.14107 D7 3.10998 -0.00024 0.00000 -0.00164 -0.00165 3.10833 D8 -1.00788 -0.00020 0.00000 -0.00476 -0.00477 -1.01265 D9 1.04943 0.00045 0.00000 0.00656 0.00657 1.05600 D10 3.08404 0.00035 0.00000 -0.00426 -0.00427 3.07978 D11 1.07320 -0.00038 0.00000 -0.01667 -0.01666 1.05654 D12 -1.07816 -0.00005 0.00000 -0.00876 -0.00878 -1.08695 D13 0.91350 0.00032 0.00000 -0.00334 -0.00334 0.91017 D14 -1.09734 -0.00041 0.00000 -0.01574 -0.01573 -1.11307 D15 3.03448 -0.00008 0.00000 -0.00783 -0.00785 3.02663 D16 -1.22353 0.00025 0.00000 -0.00587 -0.00585 -1.22939 D17 3.04881 -0.00049 0.00000 -0.01828 -0.01824 3.03056 D18 0.89745 -0.00015 0.00000 -0.01037 -0.01037 0.88708 D19 -1.13148 0.00052 0.00000 0.00794 0.00795 -1.12353 D20 3.04967 0.00064 0.00000 0.00998 0.00998 3.05965 D21 0.95890 0.00052 0.00000 0.00798 0.00798 0.96689 D22 1.05457 -0.00014 0.00000 -0.00010 -0.00010 1.05447 D23 -1.04747 -0.00002 0.00000 0.00194 0.00194 -1.04553 D24 -3.13823 -0.00014 0.00000 -0.00006 -0.00006 -3.13830 D25 -3.09616 -0.00046 0.00000 -0.00461 -0.00461 -3.10076 D26 1.08499 -0.00034 0.00000 -0.00257 -0.00257 1.08242 D27 -1.00577 -0.00046 0.00000 -0.00457 -0.00457 -1.01035 D28 -3.09938 -0.00092 0.00000 -0.03015 -0.03016 -3.12954 D29 1.09533 0.00002 0.00000 -0.02050 -0.02050 1.07483 D30 -1.03883 -0.00017 0.00000 -0.01990 -0.01988 -1.05871 D31 -0.21144 -0.00013 0.00000 -0.02869 -0.02871 -0.24015 D32 2.01667 -0.00067 0.00000 -0.04049 -0.04048 1.97620 D33 -2.21435 -0.00033 0.00000 -0.03554 -0.03554 -2.24989 D34 1.90318 -0.00038 0.00000 -0.03237 -0.03239 1.87079 D35 -2.15189 -0.00091 0.00000 -0.04416 -0.04415 -2.19604 D36 -0.09973 -0.00057 0.00000 -0.03921 -0.03922 -0.13894 D37 -2.35088 0.00055 0.00000 -0.01763 -0.01764 -2.36852 D38 -0.12276 0.00002 0.00000 -0.02943 -0.02940 -0.15217 D39 1.92940 0.00036 0.00000 -0.02448 -0.02447 1.90494 D40 1.00826 0.00016 0.00000 0.00427 0.00427 1.01253 D41 -1.07002 0.00034 0.00000 0.00710 0.00709 -1.06293 D42 3.12382 0.00033 0.00000 0.00696 0.00695 3.13077 D43 -3.05474 -0.00054 0.00000 -0.00970 -0.00969 -3.06444 D44 1.15016 -0.00037 0.00000 -0.00687 -0.00687 1.14329 D45 -0.93919 -0.00038 0.00000 -0.00701 -0.00701 -0.94620 D46 -1.09826 0.00005 0.00000 0.00092 0.00093 -1.09733 D47 3.10664 0.00023 0.00000 0.00375 0.00375 3.11039 D48 1.01729 0.00021 0.00000 0.00361 0.00361 1.02091 D49 1.21448 0.00015 0.00000 -0.01827 -0.01827 1.19621 D50 -0.85783 -0.00002 0.00000 -0.01765 -0.01765 -0.87547 D51 -2.90369 -0.00073 0.00000 -0.02216 -0.02216 -2.92585 D52 -1.68897 0.00202 0.00000 0.19139 0.19139 -1.49758 Item Value Threshold Converged? Maximum Force 0.021818 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.298635 0.001800 NO RMS Displacement 0.058487 0.001200 NO Predicted change in Energy=-2.459668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.699308 -1.743904 -1.518192 2 6 0 1.496463 -1.591704 -0.790406 3 1 0 1.551901 -2.468325 -0.145031 4 1 0 2.436277 -1.497785 -1.331922 5 6 0 1.255505 -0.347980 0.053159 6 6 0 -0.081233 -0.412466 0.800009 7 1 0 -0.166584 0.471087 1.431289 8 1 0 -0.067480 -1.278379 1.463931 9 6 0 -1.290829 -0.479955 -0.126965 10 1 0 -1.002312 -0.227793 -1.146481 11 6 0 -2.053812 -1.780426 -0.073119 12 1 0 -2.402708 -1.980429 0.940037 13 1 0 -1.390942 -2.591897 -0.372325 14 1 0 -2.909142 -1.763850 -0.746147 15 6 0 2.397013 -0.119983 1.030987 16 1 0 2.445661 -0.937989 1.750685 17 1 0 2.256283 0.814036 1.570376 18 1 0 3.342958 -0.071945 0.493046 19 8 0 1.210990 0.690955 -0.933283 20 8 0 1.002884 1.943937 -0.279325 21 1 0 0.033283 1.945749 -0.218235 22 8 0 -2.275194 0.548071 0.247732 23 8 0 -1.846465 1.752313 0.002587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090089 0.000000 3 H 1.771234 1.089976 0.000000 4 H 1.764181 1.088720 1.769966 0.000000 5 C 2.174191 1.522009 2.150115 2.152841 0.000000 6 C 2.784964 2.531628 2.790480 3.472881 1.532583 7 H 3.788851 3.457855 3.752082 4.276293 2.143000 8 H 3.114119 2.761544 2.574320 3.759486 2.146208 9 C 2.737467 3.073294 3.469158 4.047125 2.556106 10 H 2.309172 2.868958 3.542159 3.670308 2.559555 11 C 3.109540 3.626923 3.671449 4.671763 3.608245 12 H 3.965014 4.283581 4.129690 5.367543 4.102921 13 H 2.530069 3.084200 2.954193 4.094571 3.495695 14 H 3.690171 4.409189 4.556153 5.383998 4.470779 15 C 3.466647 2.508869 2.758976 2.735547 1.520254 16 H 3.792731 2.790244 2.595087 3.133037 2.155499 17 H 4.301916 3.455170 3.769969 3.714868 2.157263 18 H 3.718792 2.714122 3.059030 2.487086 2.151082 19 O 2.555871 2.304873 3.273929 2.539847 1.433330 20 O 3.902195 3.606325 4.448316 3.874019 2.329645 21 H 3.968252 3.870639 4.668577 4.344261 2.613173 22 O 4.149615 4.458897 4.888718 5.373900 3.647822 23 O 4.584459 4.794419 5.420744 5.539488 3.746465 6 7 8 9 10 6 C 0.000000 7 H 1.089250 0.000000 8 H 1.091232 1.752575 0.000000 9 C 1.525436 2.143959 2.159864 0.000000 10 H 2.161322 2.798530 2.965112 1.089147 0.000000 11 C 2.554356 3.300634 2.561266 1.508731 2.160655 12 H 2.804882 3.354327 2.494118 2.150858 3.063723 13 H 2.799933 3.759514 2.617006 2.128503 2.517804 14 H 3.494840 4.154250 3.632515 2.156551 2.481076 15 C 2.506113 2.661135 2.757363 3.882088 4.038366 16 H 2.750482 2.985186 2.552249 4.206747 4.559218 17 H 2.749864 2.450968 3.128803 4.139731 4.368656 18 H 3.454745 3.673156 3.745556 4.692852 4.646903 19 O 2.427277 2.745406 3.355502 2.877546 2.405879 20 O 2.809432 2.542271 3.816798 3.340596 3.080452 21 H 2.571209 2.221599 3.637972 2.765075 2.580384 22 O 2.457867 2.419291 3.112725 1.471805 2.041084 23 O 2.904857 2.550436 3.805970 2.304025 2.440035 11 12 13 14 15 11 C 0.000000 12 H 1.090052 0.000000 13 H 1.089681 1.766311 0.000000 14 H 1.088500 1.773865 1.769275 0.000000 15 C 4.877086 5.148481 4.735848 5.832306 0.000000 16 H 4.927598 5.024989 4.686375 5.965747 1.090626 17 H 5.292374 5.469237 5.355065 6.220401 1.087721 18 H 5.688987 6.070814 5.432204 6.594460 1.089266 19 O 4.184081 4.868719 4.226327 4.799643 2.433645 20 O 4.822530 5.337185 5.129605 5.410135 2.814299 21 H 4.273337 4.763457 4.758402 4.764209 3.378613 22 O 2.360901 2.624663 3.320507 2.595123 4.784277 23 O 3.539629 3.888648 4.384087 3.748771 4.750811 16 17 18 19 20 16 H 0.000000 17 H 1.771430 0.000000 18 H 1.771109 1.768182 0.000000 19 O 3.373656 2.715897 2.676139 0.000000 20 O 3.808942 2.503813 3.183753 1.428613 0.000000 21 H 4.244073 3.069468 3.940934 1.863544 0.971526 22 O 5.172400 4.728045 5.657582 3.683571 3.601671 23 O 5.358723 4.491198 5.522552 3.369030 2.869666 21 22 23 21 H 0.000000 22 O 2.738558 0.000000 23 O 1.902533 1.301578 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.735210 -1.745435 -1.494337 2 6 0 1.529003 -1.568445 -0.768485 3 1 0 1.601596 -2.435695 -0.112241 4 1 0 2.466921 -1.462705 -1.311108 5 6 0 1.263267 -0.319324 0.059519 6 6 0 -0.072135 -0.400934 0.807085 7 1 0 -0.175115 0.488550 1.427310 8 1 0 -0.041436 -1.258072 1.481740 9 6 0 -1.279910 -0.503874 -0.119003 10 1 0 -0.996164 -0.258769 -1.141574 11 6 0 -2.017037 -1.818412 -0.048981 12 1 0 -2.362180 -2.012646 0.966579 13 1 0 -1.338167 -2.620274 -0.338043 14 1 0 -2.872347 -1.827140 -0.722182 15 6 0 2.399780 -0.056633 1.034457 16 1 0 2.464404 -0.864492 1.764288 17 1 0 2.240458 0.881063 1.562168 18 1 0 3.344733 0.003405 0.495980 19 8 0 1.198476 0.706163 -0.939787 20 8 0 0.965453 1.962830 -0.301489 21 1 0 -0.004011 1.946223 -0.240448 22 8 0 -2.284517 0.509065 0.242840 23 8 0 -1.879624 1.718406 -0.017275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7441670 1.0693173 0.7900883 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 616.2779517230 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 = 616.2611892612 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-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.007069 -0.001585 -0.009573 Ang= 1.38 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) = -537.188458230 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000377478 -0.000081813 -0.000121816 2 6 0.000185593 -0.001314067 0.000688533 3 1 0.000049314 -0.000249848 -0.000334676 4 1 -0.000077323 -0.000157332 -0.000078170 5 6 0.001438378 0.000026428 -0.003788686 6 6 -0.000626632 -0.001285145 0.001112294 7 1 0.000078486 -0.000634703 0.000660881 8 1 -0.000287129 0.000600714 0.000273963 9 6 -0.004130709 0.000368407 0.001912770 10 1 -0.000070983 0.000274772 -0.000033704 11 6 0.000248932 -0.001142633 -0.000667101 12 1 0.000002830 -0.000100220 -0.000039849 13 1 -0.000326169 -0.000080809 0.000122666 14 1 -0.000037790 -0.000270595 0.000020126 15 6 0.000623225 -0.000174588 0.000268748 16 1 0.000122771 0.000066819 0.000013392 17 1 0.000225480 -0.000157026 0.000056850 18 1 0.000118820 0.000007309 0.000211624 19 8 0.001729395 0.003501923 0.004983030 20 8 0.000135134 -0.004374142 -0.003439939 21 1 -0.000805222 0.005801323 -0.001414315 22 8 0.003308483 0.003225854 -0.002671569 23 8 -0.002282360 -0.003850629 0.002264948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005801323 RMS 0.001737591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015232470 RMS 0.002181989 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= -1.45D-03 DEPred=-2.46D-03 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5313D-01 Trust test= 5.89D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00310 0.00337 0.00494 Eigenvalues --- 0.00548 0.00886 0.01143 0.03348 0.03763 Eigenvalues --- 0.04117 0.04801 0.04827 0.05496 0.05603 Eigenvalues --- 0.05614 0.05678 0.05681 0.05794 0.05868 Eigenvalues --- 0.07017 0.07882 0.08383 0.12231 0.14987 Eigenvalues --- 0.15914 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16294 Eigenvalues --- 0.16838 0.16861 0.19315 0.22056 0.22198 Eigenvalues --- 0.25090 0.27938 0.28745 0.29114 0.29911 Eigenvalues --- 0.31371 0.33942 0.34037 0.34095 0.34146 Eigenvalues --- 0.34176 0.34208 0.34219 0.34254 0.34286 Eigenvalues --- 0.34297 0.34390 0.34434 0.35454 0.37392 Eigenvalues --- 0.42963 0.50720 0.57713 RFO step: Lambda=-4.12144288D-03 EMin= 2.29332072D-03 Quartic linear search produced a step of -0.27599. Iteration 1 RMS(Cart)= 0.10583591 RMS(Int)= 0.01728486 Iteration 2 RMS(Cart)= 0.02792269 RMS(Int)= 0.00255164 Iteration 3 RMS(Cart)= 0.00250165 RMS(Int)= 0.00005113 Iteration 4 RMS(Cart)= 0.00001186 RMS(Int)= 0.00005060 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 -0.00018 0.00273 -0.01269 -0.00996 2.05001 R2 2.05976 0.00001 0.00303 -0.01363 -0.01060 2.04915 R3 2.05738 -0.00004 0.00303 -0.01373 -0.01070 2.04668 R4 2.87618 0.00147 0.00649 -0.02556 -0.01907 2.85711 R5 2.89616 0.00516 0.00849 -0.02481 -0.01632 2.87985 R6 2.87286 0.00113 0.00633 -0.02572 -0.01938 2.85348 R7 2.70860 0.00345 0.00748 -0.02723 -0.01976 2.68884 R8 2.05838 -0.00014 0.00273 -0.01261 -0.00988 2.04850 R9 2.06213 -0.00031 0.00295 -0.01395 -0.01100 2.05113 R10 2.88266 0.00212 0.00736 -0.02778 -0.02042 2.86224 R11 2.05819 0.00008 0.00230 -0.01021 -0.00791 2.05028 R12 2.85109 0.00141 0.00617 -0.02442 -0.01826 2.83283 R13 2.78131 -0.00123 0.00735 -0.03574 -0.02839 2.75292 R14 2.05990 -0.00002 0.00305 -0.01380 -0.01075 2.04915 R15 2.05920 -0.00017 0.00290 -0.01345 -0.01055 2.04865 R16 2.05697 0.00001 0.00323 -0.01454 -0.01131 2.04566 R17 2.06098 -0.00004 0.00304 -0.01377 -0.01073 2.05025 R18 2.05549 -0.00014 0.00285 -0.01316 -0.01030 2.04519 R19 2.05841 0.00000 0.00306 -0.01378 -0.01072 2.04769 R20 2.69969 -0.00087 0.01281 -0.05944 -0.04663 2.65306 R21 1.83592 0.00073 0.00574 -0.02487 -0.01913 1.81679 R22 2.45963 -0.00474 0.00965 -0.04918 -0.03953 2.42010 A1 1.89675 -0.00031 -0.00056 0.00183 0.00128 1.89802 A2 1.88728 -0.00030 -0.00154 0.00470 0.00315 1.89043 A3 1.94804 0.00026 0.00160 -0.00608 -0.00448 1.94356 A4 1.89650 -0.00029 -0.00129 0.00455 0.00326 1.89976 A5 1.91462 0.00055 0.00122 -0.00259 -0.00136 1.91326 A6 1.91968 0.00007 0.00043 -0.00200 -0.00158 1.91809 A7 1.95389 -0.00165 0.00235 -0.02118 -0.01893 1.93496 A8 1.93924 0.00087 -0.00109 -0.00497 -0.00624 1.93300 A9 1.78829 -0.00083 -0.00163 0.00404 0.00258 1.79088 A10 1.92600 -0.00077 -0.00004 -0.00455 -0.00487 1.92114 A11 1.91643 0.00405 0.00180 0.02713 0.02900 1.94543 A12 1.93615 -0.00161 -0.00149 0.00076 -0.00078 1.93537 A13 1.89298 -0.00038 -0.00131 0.01454 0.01320 1.90619 A14 1.89535 -0.00184 0.00031 -0.01384 -0.01358 1.88177 A15 1.97943 0.00413 0.00492 -0.00612 -0.00129 1.97814 A16 1.86716 0.00022 -0.00245 0.00288 0.00052 1.86768 A17 1.90280 -0.00088 -0.00083 0.00891 0.00803 1.91083 A18 1.92262 -0.00142 -0.00113 -0.00556 -0.00676 1.91586 A19 1.92680 -0.00022 0.00134 -0.00811 -0.00683 1.91997 A20 2.00144 0.00017 0.00213 -0.00940 -0.00730 1.99413 A21 1.92275 0.00007 -0.00077 0.00452 0.00377 1.92652 A22 1.94651 -0.00013 0.00024 -0.00299 -0.00283 1.94368 A23 1.82737 0.00025 -0.00182 0.01101 0.00920 1.83657 A24 1.82839 -0.00011 -0.00172 0.00805 0.00634 1.83472 A25 1.93177 0.00000 0.00109 -0.00502 -0.00393 1.92784 A26 1.90124 0.00037 0.00192 -0.00699 -0.00507 1.89616 A27 1.94141 0.00031 0.00043 -0.00047 -0.00004 1.94137 A28 1.88944 -0.00023 -0.00089 0.00273 0.00183 1.89128 A29 1.90284 -0.00016 -0.00140 0.00557 0.00417 1.90700 A30 1.89607 -0.00031 -0.00125 0.00443 0.00318 1.89926 A31 1.92352 0.00007 0.00132 -0.00572 -0.00440 1.91911 A32 1.92900 0.00029 0.00099 -0.00308 -0.00209 1.92691 A33 1.91881 0.00026 0.00065 -0.00177 -0.00112 1.91770 A34 1.89926 -0.00018 -0.00076 0.00259 0.00183 1.90108 A35 1.89677 -0.00021 -0.00101 0.00340 0.00239 1.89916 A36 1.89588 -0.00024 -0.00129 0.00488 0.00359 1.89947 A37 1.90204 0.01523 0.00440 0.02413 0.02853 1.93057 A38 1.74752 0.00826 0.00242 0.02603 0.02845 1.77597 A39 1.95842 0.00320 0.00372 -0.00752 -0.00380 1.95463 D1 1.01353 0.00185 0.00107 0.01973 0.02076 1.03428 D2 -3.10745 0.00027 0.00193 -0.00549 -0.00351 -3.11096 D3 -1.03880 -0.00167 -0.00120 -0.00464 -0.00586 -1.04466 D4 -1.08979 0.00170 -0.00011 0.02310 0.02295 -1.06683 D5 1.07242 0.00013 0.00075 -0.00212 -0.00131 1.07111 D6 3.14107 -0.00181 -0.00238 -0.00126 -0.00366 3.13741 D7 3.10833 0.00168 0.00045 0.02035 0.02076 3.12910 D8 -1.01265 0.00010 0.00132 -0.00488 -0.00351 -1.01615 D9 1.05600 -0.00184 -0.00181 -0.00402 -0.00585 1.05015 D10 3.07978 -0.00106 0.00118 -0.01943 -0.01819 3.06159 D11 1.05654 -0.00013 0.00460 -0.02323 -0.01850 1.03804 D12 -1.08695 0.00025 0.00242 -0.00179 0.00073 -1.08622 D13 0.91017 -0.00042 0.00092 0.00573 0.00661 0.91677 D14 -1.11307 0.00052 0.00434 0.00193 0.00629 -1.10678 D15 3.02663 0.00089 0.00217 0.02337 0.02552 3.05215 D16 -1.22939 -0.00060 0.00162 -0.01039 -0.00890 -1.23828 D17 3.03056 0.00034 0.00504 -0.01419 -0.00921 3.02135 D18 0.88708 0.00071 0.00286 0.00724 0.01002 0.89710 D19 -1.12353 0.00023 -0.00219 0.01353 0.01136 -1.11217 D20 3.05965 0.00023 -0.00276 0.01600 0.01327 3.07292 D21 0.96689 0.00018 -0.00220 0.01303 0.01085 0.97774 D22 1.05447 -0.00185 0.00003 -0.02071 -0.02067 1.03380 D23 -1.04553 -0.00185 -0.00053 -0.01824 -0.01876 -1.06429 D24 -3.13830 -0.00189 0.00002 -0.02121 -0.02118 3.12371 D25 -3.10076 0.00167 0.00127 0.01105 0.01229 -3.08847 D26 1.08242 0.00167 0.00071 0.01352 0.01420 1.09662 D27 -1.01035 0.00163 0.00126 0.01055 0.01178 -0.99857 D28 -3.12954 0.00093 0.00833 0.02299 0.03142 -3.09813 D29 1.07483 0.00145 0.00566 0.03300 0.03863 1.11345 D30 -1.05871 0.00074 0.00549 0.01980 0.02522 -1.03349 D31 -0.24015 -0.00120 0.00792 -0.10791 -0.10000 -0.34016 D32 1.97620 -0.00144 0.01117 -0.12657 -0.11538 1.86082 D33 -2.24989 -0.00142 0.00981 -0.11921 -0.10939 -2.35928 D34 1.87079 0.00041 0.00894 -0.08708 -0.07815 1.79264 D35 -2.19604 0.00018 0.01219 -0.10574 -0.09353 -2.28957 D36 -0.13894 0.00020 0.01082 -0.09838 -0.08754 -0.22648 D37 -2.36852 -0.00066 0.00487 -0.08155 -0.07672 -2.44523 D38 -0.15217 -0.00090 0.00812 -0.10021 -0.09210 -0.24426 D39 1.90494 -0.00088 0.00675 -0.09285 -0.08611 1.81883 D40 1.01253 0.00012 -0.00118 0.00795 0.00677 1.01930 D41 -1.06293 0.00018 -0.00196 0.01196 0.00999 -1.05294 D42 3.13077 0.00013 -0.00192 0.01126 0.00933 3.14010 D43 -3.06444 -0.00016 0.00267 -0.01360 -0.01092 -3.07535 D44 1.14329 -0.00011 0.00190 -0.00959 -0.00769 1.13560 D45 -0.94620 -0.00015 0.00193 -0.01029 -0.00835 -0.95455 D46 -1.09733 0.00001 -0.00026 0.00221 0.00196 -1.09537 D47 3.11039 0.00006 -0.00104 0.00622 0.00518 3.11558 D48 1.02091 0.00002 -0.00100 0.00552 0.00453 1.02543 D49 1.19621 -0.00084 0.00504 -0.07684 -0.07180 1.12441 D50 -0.87547 -0.00076 0.00487 -0.07574 -0.07087 -0.94634 D51 -2.92585 -0.00067 0.00612 -0.08064 -0.07453 -3.00039 D52 -1.49758 -0.00712 -0.05282 -0.31695 -0.36977 -1.86735 Item Value Threshold Converged? Maximum Force 0.015232 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.677532 0.001800 NO RMS Displacement 0.122912 0.001200 NO Predicted change in Energy=-2.869133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.630636 -1.739977 -1.466890 2 6 0 1.429113 -1.601851 -0.745653 3 1 0 1.452643 -2.459963 -0.083130 4 1 0 2.367868 -1.548976 -1.283194 5 6 0 1.227898 -0.340831 0.063809 6 6 0 -0.096626 -0.384391 0.816243 7 1 0 -0.176629 0.492297 1.448795 8 1 0 -0.077545 -1.248755 1.472466 9 6 0 -1.302990 -0.460578 -0.096439 10 1 0 -1.034746 -0.130497 -1.094555 11 6 0 -1.969140 -1.803184 -0.125842 12 1 0 -2.290396 -2.088752 0.869694 13 1 0 -1.253374 -2.537542 -0.477504 14 1 0 -2.823687 -1.802362 -0.790364 15 6 0 2.368155 -0.139533 1.033024 16 1 0 2.387527 -0.948918 1.755262 17 1 0 2.254022 0.798706 1.560270 18 1 0 3.309657 -0.127106 0.496752 19 8 0 1.226204 0.672503 -0.935053 20 8 0 1.103497 1.942884 -0.350148 21 1 0 0.198812 2.176303 -0.576769 22 8 0 -2.335174 0.466133 0.348547 23 8 0 -1.953899 1.685729 0.263086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084817 0.000000 3 H 1.763198 1.084364 0.000000 4 H 1.757328 1.083055 1.762864 0.000000 5 C 2.158094 1.511915 2.136077 2.138589 0.000000 6 C 2.753039 2.499922 2.741735 3.440586 1.523949 7 H 3.759780 3.432123 3.703669 4.255000 2.141258 8 H 3.063108 2.704578 2.495672 3.696463 2.124340 9 C 2.693308 3.031232 3.404590 4.008516 2.538782 10 H 2.345753 2.890885 3.554785 3.691266 2.550608 11 C 2.925960 3.460176 3.484506 4.495968 3.520723 12 H 3.756820 4.084258 3.880208 5.160010 4.010370 13 H 2.272551 2.853621 2.735704 3.839244 3.357867 14 H 3.520501 4.257759 4.384019 5.221047 4.391016 15 C 3.439472 2.486738 2.732830 2.711346 1.509996 16 H 3.754291 2.756710 2.556746 3.097204 2.139048 17 H 4.271299 3.429348 3.736562 3.689154 2.142632 18 H 3.692479 2.693491 3.037596 2.465135 2.137017 19 O 2.541183 2.291230 3.254135 2.521819 1.422875 20 O 3.877393 3.581564 4.424734 3.829138 2.324261 21 H 4.039311 3.977010 4.828119 4.368242 2.793800 22 O 4.118101 4.432120 4.805824 5.370460 3.664389 23 O 4.626889 4.823951 5.376910 5.615333 3.777629 6 7 8 9 10 6 C 0.000000 7 H 1.084022 0.000000 8 H 1.085411 1.744030 0.000000 9 C 1.514631 2.136448 2.141122 0.000000 10 H 2.143753 2.755516 2.959109 1.084962 0.000000 11 C 2.531167 3.310862 2.537738 1.499070 2.146946 12 H 2.778548 3.386027 2.442466 2.135260 3.044617 13 H 2.765485 3.748324 2.616473 2.112215 2.494476 14 H 3.468240 4.157669 3.601136 2.143463 2.467382 15 C 2.486382 2.654808 2.721200 3.854357 4.013279 16 H 2.715044 2.957350 2.499290 4.157787 4.528048 17 H 2.734747 2.452423 3.104192 4.121022 4.327529 18 H 3.430895 3.666639 3.699088 4.662574 4.626674 19 O 2.435969 2.771849 3.344718 2.895509 2.404609 20 O 2.866526 2.641803 3.860485 3.410598 3.070038 21 H 2.930003 2.660779 4.000845 3.072339 2.666663 22 O 2.439923 2.422921 3.049742 1.456780 2.032147 23 O 2.835637 2.447217 3.687072 2.271470 2.446775 11 12 13 14 15 11 C 0.000000 12 H 1.084364 0.000000 13 H 1.084098 1.758343 0.000000 14 H 1.082516 1.766978 1.761889 0.000000 15 C 4.787779 5.052547 4.598653 5.748475 0.000000 16 H 4.821708 4.895550 4.556877 5.862195 1.084945 17 H 5.239074 5.428263 5.252133 6.170427 1.082269 18 H 5.573380 5.945396 5.251726 6.486992 1.083591 19 O 4.122387 4.821630 4.081917 4.748422 2.415944 20 O 4.850200 5.409308 5.064117 5.444579 2.801605 21 H 4.554082 5.145785 4.933460 5.001090 3.558171 22 O 2.347088 2.607880 3.297683 2.584924 4.791309 23 O 3.510557 3.837696 4.344563 3.746074 4.754423 16 17 18 19 20 16 H 0.000000 17 H 1.763529 0.000000 18 H 1.763391 1.761410 0.000000 19 O 3.348951 2.701662 2.651456 0.000000 20 O 3.800527 2.506501 3.141535 1.403937 0.000000 21 H 4.471671 3.269342 4.016901 1.856155 0.961403 22 O 5.126901 4.758109 5.677853 3.791257 3.807023 23 O 5.293007 4.491780 5.571893 3.546155 3.128874 21 22 23 21 H 0.000000 22 O 3.194053 0.000000 23 O 2.362241 1.280660 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.685964 -1.772773 -1.411771 2 6 0 1.462715 -1.607597 -0.672717 3 1 0 1.467679 -2.441762 0.020096 4 1 0 2.416826 -1.571703 -1.183983 5 6 0 1.236380 -0.319251 0.085456 6 6 0 -0.109667 -0.339082 0.799728 7 1 0 -0.209214 0.559192 1.398308 8 1 0 -0.108958 -1.179727 1.486337 9 6 0 -1.288562 -0.449979 -0.144738 10 1 0 -0.991421 -0.154726 -1.145575 11 6 0 -1.952084 -1.794207 -0.146272 12 1 0 -2.302187 -2.045180 0.848860 13 1 0 -1.225472 -2.538978 -0.450609 14 1 0 -2.786703 -1.818642 -0.835224 15 6 0 2.347397 -0.081469 1.080035 16 1 0 2.346392 -0.864841 1.830657 17 1 0 2.216766 0.874532 1.570245 18 1 0 3.304260 -0.085948 0.571546 19 8 0 1.262972 0.658226 -0.948181 20 8 0 1.121710 1.948177 -0.412352 21 1 0 0.223831 2.171526 -0.673550 22 8 0 -2.334412 0.489639 0.236739 23 8 0 -1.952125 1.706275 0.119507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7509281 1.0561524 0.7880637 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.1683194920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.1514198872 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.003888 0.006594 0.006252 Ang= 1.13 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) = -537.185906255 A.U. after 17 cycles NFock= 17 Conv=0.94D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.001091886 -0.000831261 -0.002969733 2 6 0.001503354 -0.001456894 -0.002657614 3 1 0.000185636 -0.003101348 0.001616717 4 1 0.003240188 -0.000690348 -0.002338892 5 6 -0.000606368 -0.001593607 0.001945215 6 6 -0.000599961 0.001167987 0.001886682 7 1 0.000117890 0.003620004 0.000615869 8 1 -0.000178654 -0.002427078 0.003365243 9 6 -0.002227470 -0.000108147 0.000760732 10 1 0.000249110 0.001513589 -0.003377717 11 6 0.000025168 -0.002560536 -0.001440986 12 1 -0.001539859 -0.001413794 0.003236307 13 1 0.000573259 -0.003376694 -0.000736596 14 1 -0.003471285 -0.000768533 -0.002325645 15 6 0.001923845 0.000801889 0.001017490 16 1 0.000636554 -0.002217657 0.002754867 17 1 0.000285237 0.003123515 0.002407283 18 1 0.003886906 0.000209036 -0.001206931 19 8 0.001885578 -0.006247080 -0.010041251 20 8 0.002876577 0.009610284 0.004728893 21 1 -0.005080743 0.000147848 0.002687188 22 8 -0.005681487 -0.011867194 0.002313849 23 8 0.003088409 0.018466021 -0.002240970 ------------------------------------------------------------------- Cartesian Forces: Max 0.018466021 RMS 0.003902255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018654953 RMS 0.003616294 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.55D-03 DEPred=-2.87D-03 R=-8.89D-01 Trust test=-8.89D-01 RLast= 5.03D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73141. Iteration 1 RMS(Cart)= 0.08156625 RMS(Int)= 0.00842138 Iteration 2 RMS(Cart)= 0.01430464 RMS(Int)= 0.00056586 Iteration 3 RMS(Cart)= 0.00058140 RMS(Int)= 0.00001003 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05001 0.00288 0.00729 0.00000 0.00729 2.05729 R2 2.04915 0.00345 0.00776 0.00000 0.00776 2.05691 R3 2.04668 0.00394 0.00783 0.00000 0.00783 2.05451 R4 2.85711 0.00898 0.01395 0.00000 0.01395 2.87106 R5 2.87985 0.00933 0.01193 0.00000 0.01193 2.89178 R6 2.85348 0.00853 0.01418 0.00000 0.01418 2.86766 R7 2.68884 0.00434 0.01445 0.00000 0.01445 2.70329 R8 2.04850 0.00328 0.00723 0.00000 0.00723 2.05573 R9 2.05113 0.00396 0.00805 0.00000 0.00805 2.05918 R10 2.86224 0.00946 0.01493 0.00000 0.01493 2.87717 R11 2.05028 0.00363 0.00578 0.00000 0.00578 2.05607 R12 2.83283 0.00926 0.01335 0.00000 0.01335 2.84619 R13 2.75292 0.00606 0.02077 0.00000 0.02077 2.77368 R14 2.04915 0.00380 0.00786 0.00000 0.00786 2.05701 R15 2.04865 0.00290 0.00772 0.00000 0.00772 2.05637 R16 2.04566 0.00417 0.00827 0.00000 0.00827 2.05393 R17 2.05025 0.00350 0.00785 0.00000 0.00785 2.05810 R18 2.04519 0.00385 0.00753 0.00000 0.00753 2.05273 R19 2.04769 0.00398 0.00784 0.00000 0.00784 2.05553 R20 2.65306 0.01211 0.03411 0.00000 0.03411 2.68716 R21 1.81679 0.00418 0.01399 0.00000 0.01399 1.83078 R22 2.42010 0.01865 0.02891 0.00000 0.02891 2.44901 A1 1.89802 -0.00064 -0.00093 0.00000 -0.00093 1.89709 A2 1.89043 -0.00139 -0.00231 0.00000 -0.00230 1.88813 A3 1.94356 0.00135 0.00327 0.00000 0.00328 1.94684 A4 1.89976 -0.00080 -0.00239 0.00000 -0.00239 1.89738 A5 1.91326 0.00054 0.00100 0.00000 0.00100 1.91426 A6 1.91809 0.00087 0.00116 0.00000 0.00116 1.91925 A7 1.93496 0.00427 0.01384 0.00000 0.01386 1.94883 A8 1.93300 -0.00227 0.00457 0.00000 0.00460 1.93760 A9 1.79088 0.00075 -0.00189 0.00000 -0.00192 1.78896 A10 1.92114 0.00005 0.00356 0.00000 0.00361 1.92475 A11 1.94543 -0.00390 -0.02121 0.00000 -0.02123 1.92420 A12 1.93537 0.00113 0.00057 0.00000 0.00058 1.93595 A13 1.90619 -0.00334 -0.00966 0.00000 -0.00965 1.89653 A14 1.88177 0.00041 0.00993 0.00000 0.00994 1.89171 A15 1.97814 0.00457 0.00094 0.00000 0.00096 1.97910 A16 1.86768 0.00078 -0.00038 0.00000 -0.00040 1.86729 A17 1.91083 -0.00093 -0.00587 0.00000 -0.00586 1.90497 A18 1.91586 -0.00166 0.00494 0.00000 0.00496 1.92082 A19 1.91997 0.00006 0.00500 0.00000 0.00501 1.92498 A20 1.99413 0.00082 0.00534 0.00000 0.00535 1.99948 A21 1.92652 0.00021 -0.00276 0.00000 -0.00277 1.92376 A22 1.94368 -0.00031 0.00207 0.00000 0.00209 1.94577 A23 1.83657 -0.00092 -0.00673 0.00000 -0.00673 1.82983 A24 1.83472 -0.00001 -0.00464 0.00000 -0.00464 1.83009 A25 1.92784 0.00019 0.00288 0.00000 0.00288 1.93072 A26 1.89616 0.00265 0.00371 0.00000 0.00371 1.89988 A27 1.94137 0.00056 0.00003 0.00000 0.00003 1.94140 A28 1.89128 -0.00125 -0.00134 0.00000 -0.00134 1.88994 A29 1.90700 -0.00079 -0.00305 0.00000 -0.00305 1.90396 A30 1.89926 -0.00142 -0.00233 0.00000 -0.00233 1.89693 A31 1.91911 0.00076 0.00322 0.00000 0.00322 1.92234 A32 1.92691 0.00089 0.00153 0.00000 0.00153 1.92844 A33 1.91770 0.00095 0.00082 0.00000 0.00082 1.91852 A34 1.90108 -0.00093 -0.00134 0.00000 -0.00133 1.89975 A35 1.89916 -0.00082 -0.00175 0.00000 -0.00175 1.89741 A36 1.89947 -0.00089 -0.00263 0.00000 -0.00263 1.89684 A37 1.93057 -0.00896 -0.02087 0.00000 -0.02087 1.90970 A38 1.77597 0.00157 -0.02081 0.00000 -0.02081 1.75516 A39 1.95463 0.00493 0.00278 0.00000 0.00278 1.95740 D1 1.03428 -0.00075 -0.01518 0.00000 -0.01517 1.01911 D2 -3.11096 0.00070 0.00257 0.00000 0.00256 -3.10840 D3 -1.04466 0.00138 0.00428 0.00000 0.00429 -1.04037 D4 -1.06683 -0.00116 -0.01679 0.00000 -0.01678 -1.08361 D5 1.07111 0.00028 0.00096 0.00000 0.00095 1.07206 D6 3.13741 0.00097 0.00267 0.00000 0.00268 3.14009 D7 3.12910 -0.00104 -0.01519 0.00000 -0.01518 3.11392 D8 -1.01615 0.00040 0.00256 0.00000 0.00255 -1.01360 D9 1.05015 0.00109 0.00428 0.00000 0.00428 1.05443 D10 3.06159 0.00023 0.01330 0.00000 0.01329 3.07488 D11 1.03804 0.00085 0.01353 0.00000 0.01350 1.05155 D12 -1.08622 -0.00028 -0.00053 0.00000 -0.00055 -1.08677 D13 0.91677 0.00016 -0.00483 0.00000 -0.00482 0.91195 D14 -1.10678 0.00078 -0.00460 0.00000 -0.00461 -1.11138 D15 3.05215 -0.00035 -0.01867 0.00000 -0.01866 3.03349 D16 -1.23828 0.00140 0.00651 0.00000 0.00653 -1.23175 D17 3.02135 0.00202 0.00674 0.00000 0.00675 3.02810 D18 0.89710 0.00089 -0.00733 0.00000 -0.00731 0.88979 D19 -1.11217 -0.00126 -0.00831 0.00000 -0.00831 -1.12048 D20 3.07292 -0.00115 -0.00970 0.00000 -0.00971 3.06321 D21 0.97774 -0.00121 -0.00794 0.00000 -0.00794 0.96980 D22 1.03380 0.00264 0.01512 0.00000 0.01512 1.04892 D23 -1.06429 0.00275 0.01372 0.00000 0.01372 -1.05057 D24 3.12371 0.00269 0.01549 0.00000 0.01549 3.13920 D25 -3.08847 -0.00152 -0.00899 0.00000 -0.00898 -3.09746 D26 1.09662 -0.00141 -0.01038 0.00000 -0.01038 1.08624 D27 -0.99857 -0.00146 -0.00861 0.00000 -0.00861 -1.00718 D28 -3.09813 0.00203 -0.02298 0.00000 -0.02300 -3.12112 D29 1.11345 -0.00158 -0.02825 0.00000 -0.02825 1.08521 D30 -1.03349 0.00033 -0.01844 0.00000 -0.01843 -1.05192 D31 -0.34016 0.00182 0.07314 0.00000 0.07315 -0.26701 D32 1.86082 0.00210 0.08439 0.00000 0.08439 1.94520 D33 -2.35928 0.00278 0.08001 0.00000 0.08001 -2.27927 D34 1.79264 -0.00002 0.05716 0.00000 0.05716 1.84980 D35 -2.28957 0.00026 0.06841 0.00000 0.06840 -2.22117 D36 -0.22648 0.00094 0.06403 0.00000 0.06403 -0.16246 D37 -2.44523 -0.00059 0.05611 0.00000 0.05612 -2.38911 D38 -0.24426 -0.00032 0.06736 0.00000 0.06736 -0.17690 D39 1.81883 0.00037 0.06298 0.00000 0.06298 1.88181 D40 1.01930 0.00036 -0.00495 0.00000 -0.00495 1.01435 D41 -1.05294 0.00015 -0.00731 0.00000 -0.00730 -1.06024 D42 3.14010 -0.00014 -0.00683 0.00000 -0.00682 3.13328 D43 -3.07535 0.00085 0.00798 0.00000 0.00798 -3.06737 D44 1.13560 0.00064 0.00563 0.00000 0.00563 1.14122 D45 -0.95455 0.00035 0.00611 0.00000 0.00610 -0.94844 D46 -1.09537 -0.00038 -0.00143 0.00000 -0.00144 -1.09681 D47 3.11558 -0.00059 -0.00379 0.00000 -0.00379 3.11179 D48 1.02543 -0.00088 -0.00331 0.00000 -0.00331 1.02212 D49 1.12441 0.00090 0.05251 0.00000 0.05251 1.17692 D50 -0.94634 0.00124 0.05183 0.00000 0.05183 -0.89451 D51 -3.00039 0.00201 0.05451 0.00000 0.05452 -2.94587 D52 -1.86735 0.00684 0.27046 0.00000 0.27046 -1.59689 Item Value Threshold Converged? Maximum Force 0.018655 0.000450 NO RMS Force 0.003616 0.000300 NO Maximum Displacement 0.493795 0.001800 NO RMS Displacement 0.090170 0.001200 NO Predicted change in Energy=-3.235097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.681391 -1.743272 -1.504363 2 6 0 1.478813 -1.595235 -0.778130 3 1 0 1.525024 -2.467090 -0.128133 4 1 0 2.418667 -1.512759 -1.318382 5 6 0 1.248805 -0.346600 0.056299 6 6 0 -0.084942 -0.404882 0.804250 7 1 0 -0.168677 0.476851 1.435870 8 1 0 -0.070324 -1.270392 1.466110 9 6 0 -1.293416 -0.474190 -0.119274 10 1 0 -1.009468 -0.200996 -1.133440 11 6 0 -2.031068 -1.786941 -0.087643 12 1 0 -2.373462 -2.010094 0.921244 13 1 0 -1.353578 -2.578664 -0.401207 14 1 0 -2.886103 -1.774291 -0.758531 15 6 0 2.389883 -0.126312 1.032115 16 1 0 2.430077 -0.942146 1.752488 17 1 0 2.256548 0.808967 1.568238 18 1 0 3.334913 -0.088262 0.494852 19 8 0 1.216655 0.685680 -0.933528 20 8 0 1.031926 1.944323 -0.298127 21 1 0 0.065635 2.011903 -0.315464 22 8 0 -2.291126 0.527692 0.274622 23 8 0 -1.874345 1.738050 0.072541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088673 0.000000 3 H 1.769078 1.088469 0.000000 4 H 1.762343 1.087198 1.768061 0.000000 5 C 2.169866 1.519298 2.146344 2.149012 0.000000 6 C 2.776373 2.523132 2.777414 3.464248 1.530264 7 H 3.781075 3.451023 3.739187 4.270691 2.142555 8 H 3.100386 2.746263 2.553200 3.742621 2.140340 9 C 2.725601 3.062039 3.451859 4.036836 2.551468 10 H 2.318449 2.874316 3.545346 3.675193 2.556654 11 C 3.060464 3.582288 3.620778 4.624937 3.585090 12 H 3.909846 4.230840 4.063032 5.312982 4.078745 13 H 2.460880 3.021861 2.893677 4.025817 3.458876 14 H 3.644755 4.368631 4.509480 5.340638 4.449687 15 C 3.459367 2.502952 2.751981 2.729084 1.517499 16 H 3.782431 2.781270 2.584824 3.123455 2.151078 17 H 4.293707 3.448261 3.761031 3.708000 2.153332 18 H 3.711751 2.708609 3.053299 2.481232 2.147304 19 O 2.551895 2.301184 3.268595 2.534971 1.430522 20 O 3.895669 3.599803 4.442140 3.862044 2.328300 21 H 3.986725 3.901612 4.714476 4.354979 2.664701 22 O 4.142212 4.452813 4.867641 5.374314 3.652829 23 O 4.597610 4.803967 5.411024 5.561689 3.755009 6 7 8 9 10 6 C 0.000000 7 H 1.087846 0.000000 8 H 1.089669 1.750270 0.000000 9 C 1.522534 2.141960 2.154839 0.000000 10 H 2.156609 2.787070 2.963656 1.088023 0.000000 11 C 2.548130 3.303687 2.554504 1.506136 2.156984 12 H 2.797806 3.363155 2.479614 2.146667 3.058602 13 H 2.790679 3.756995 2.616331 2.124127 2.511550 14 H 3.487703 4.155411 3.623748 2.153036 2.477412 15 C 2.500856 2.659521 2.747706 3.874714 4.031228 16 H 2.741009 2.977805 2.538063 4.193671 4.550644 17 H 2.745848 2.451437 3.122258 4.134784 4.357288 18 H 3.448388 3.671514 3.733150 4.684818 4.640872 19 O 2.429682 2.752599 3.352729 2.882492 2.404534 20 O 2.825136 2.569371 3.829082 3.359823 3.076919 21 H 2.667824 2.340610 3.737104 2.840100 2.592654 22 O 2.453049 2.419890 3.095918 1.467769 2.038693 23 O 2.886091 2.521625 3.774553 2.295274 2.441783 11 12 13 14 15 11 C 0.000000 12 H 1.088524 0.000000 13 H 1.088182 1.764175 0.000000 14 H 1.086893 1.772019 1.767294 0.000000 15 C 4.853489 5.123513 4.699142 5.810187 0.000000 16 H 4.899141 4.990538 4.651090 5.937967 1.089100 17 H 5.278668 5.459186 5.328017 6.207571 1.086257 18 H 5.658495 6.038278 5.383955 6.566179 1.087742 19 O 4.168582 4.857604 4.188723 4.786930 2.428899 20 O 4.832036 5.359193 5.114554 5.421348 2.810893 21 H 4.345030 4.863651 4.805707 4.821237 3.433666 22 O 2.357200 2.620163 3.314391 2.592398 4.786790 23 O 3.532108 3.875307 4.373746 3.748450 4.751870 16 17 18 19 20 16 H 0.000000 17 H 1.769310 0.000000 18 H 1.769039 1.766366 0.000000 19 O 3.367031 2.712086 2.669508 0.000000 20 O 3.806777 2.504405 3.172375 1.421985 0.000000 21 H 4.312009 3.129774 3.969317 1.861644 0.968807 22 O 5.160840 4.736443 5.663940 3.713369 3.657535 23 O 5.341697 4.490499 5.536256 3.416715 2.937066 21 22 23 21 H 0.000000 22 O 2.847000 0.000000 23 O 1.997265 1.295959 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.723001 -1.753639 -1.471859 2 6 0 1.512500 -1.579303 -0.742814 3 1 0 1.567597 -2.437958 -0.076151 4 1 0 2.454969 -1.492007 -1.277727 5 6 0 1.256520 -0.319053 0.066204 6 6 0 -0.081725 -0.384545 0.805474 7 1 0 -0.184131 0.507440 1.419708 8 1 0 -0.058406 -1.237137 1.483649 9 6 0 -1.281975 -0.490432 -0.125278 10 1 0 -0.994764 -0.231827 -1.142346 11 6 0 -1.999004 -1.813952 -0.074187 12 1 0 -2.345405 -2.023561 0.936236 13 1 0 -1.306748 -2.600518 -0.367844 14 1 0 -2.849064 -1.827529 -0.751350 15 6 0 2.386605 -0.062326 1.045898 16 1 0 2.434271 -0.863752 1.781822 17 1 0 2.234479 0.880606 1.563286 18 1 0 3.334929 -0.019303 0.514849 19 8 0 1.215502 0.693823 -0.943148 20 8 0 1.006132 1.961065 -0.332979 21 1 0 0.039051 2.012893 -0.358566 22 8 0 -2.298328 0.502632 0.242415 23 8 0 -1.899221 1.715476 0.020526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7453124 1.0663116 0.7893191 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 616.4546300969 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 = 616.4377878677 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001154 0.001547 0.001389 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002733 -0.005065 -0.004867 Ang= -0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.189053208 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0056 = 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 -0.000121946 -0.000322323 -0.000865766 2 6 0.000507559 -0.001332142 -0.000155409 3 1 0.000102504 -0.001015635 0.000177370 4 1 0.000798284 -0.000280302 -0.000691644 5 6 0.000851281 -0.000525906 -0.002183650 6 6 -0.000588863 -0.000533538 0.001344938 7 1 0.000117625 0.000602145 0.000503948 8 1 -0.000258737 -0.000228092 0.001084124 9 6 -0.003689631 0.000212158 0.001588872 10 1 0.000022466 0.000540102 -0.000956888 11 6 0.000201373 -0.001479367 -0.000882648 12 1 -0.000416270 -0.000389475 0.000840173 13 1 -0.000023101 -0.000977888 -0.000100246 14 1 -0.000950472 -0.000401566 -0.000607014 15 6 0.000923676 0.000086153 0.000439771 16 1 0.000276337 -0.000543148 0.000737079 17 1 0.000212110 0.000706336 0.000683792 18 1 0.001122575 0.000080580 -0.000166515 19 8 0.001937856 0.001255278 0.001165586 20 8 -0.000013418 -0.000528023 -0.002132330 21 1 -0.001943618 0.003355293 0.000954109 22 8 0.001374070 -0.000214515 -0.000886691 23 8 -0.000441661 0.001933877 0.000109040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689631 RMS 0.001060214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006187868 RMS 0.001349643 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00278 0.00310 0.00337 0.00494 Eigenvalues --- 0.00563 0.01033 0.02022 0.03577 0.03788 Eigenvalues --- 0.04556 0.04802 0.05036 0.05506 0.05609 Eigenvalues --- 0.05622 0.05684 0.05686 0.05879 0.06047 Eigenvalues --- 0.07821 0.07883 0.08381 0.12310 0.15065 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16444 Eigenvalues --- 0.16830 0.17630 0.19311 0.22067 0.25042 Eigenvalues --- 0.27707 0.28620 0.29102 0.29684 0.29928 Eigenvalues --- 0.31256 0.34029 0.34088 0.34145 0.34165 Eigenvalues --- 0.34205 0.34209 0.34244 0.34284 0.34296 Eigenvalues --- 0.34328 0.34432 0.34533 0.35028 0.37273 Eigenvalues --- 0.42317 0.51120 0.58503 RFO step: Lambda=-7.67465787D-04 EMin= 2.29661374D-03 Quartic linear search produced a step of -0.00918. Iteration 1 RMS(Cart)= 0.05101387 RMS(Int)= 0.00060980 Iteration 2 RMS(Cart)= 0.00094498 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 0.00071 0.00002 0.00082 0.00085 2.05814 R2 2.05691 0.00092 0.00003 0.00128 0.00131 2.05821 R3 2.05451 0.00101 0.00003 0.00154 0.00157 2.05607 R4 2.87106 0.00346 0.00005 0.00814 0.00819 2.87925 R5 2.89178 0.00509 0.00004 0.01277 0.01281 2.90459 R6 2.86766 0.00304 0.00005 0.00691 0.00696 2.87461 R7 2.70329 0.00296 0.00005 0.00350 0.00355 2.70685 R8 2.05573 0.00077 0.00002 0.00102 0.00104 2.05677 R9 2.05918 0.00084 0.00003 0.00118 0.00120 2.06038 R10 2.87717 0.00369 0.00005 0.00871 0.00876 2.88593 R11 2.05607 0.00103 0.00002 0.00187 0.00189 2.05795 R12 2.84619 0.00340 0.00004 0.00769 0.00773 2.85392 R13 2.77368 0.00033 0.00007 -0.00170 -0.00163 2.77205 R14 2.05701 0.00099 0.00003 0.00147 0.00150 2.05851 R15 2.05637 0.00073 0.00003 0.00078 0.00081 2.05717 R16 2.05393 0.00112 0.00003 0.00173 0.00176 2.05569 R17 2.05810 0.00090 0.00003 0.00124 0.00127 2.05937 R18 2.05273 0.00092 0.00003 0.00137 0.00140 2.05413 R19 2.05553 0.00106 0.00003 0.00165 0.00168 2.05721 R20 2.68716 0.00223 0.00011 0.00048 0.00060 2.68776 R21 1.83078 0.00216 0.00005 0.00123 0.00128 1.83206 R22 2.44901 0.00165 0.00010 -0.00087 -0.00077 2.44824 A1 1.89709 -0.00041 0.00000 -0.00091 -0.00092 1.89617 A2 1.88813 -0.00057 -0.00001 -0.00362 -0.00362 1.88450 A3 1.94684 0.00051 0.00001 0.00227 0.00228 1.94912 A4 1.89738 -0.00043 -0.00001 -0.00188 -0.00189 1.89549 A5 1.91426 0.00053 0.00000 0.00284 0.00284 1.91709 A6 1.91925 0.00033 0.00000 0.00109 0.00109 1.92034 A7 1.94883 0.00038 0.00005 0.00391 0.00394 1.95277 A8 1.93760 -0.00050 0.00002 -0.00440 -0.00438 1.93322 A9 1.78896 0.00022 -0.00001 0.00394 0.00391 1.79287 A10 1.92475 -0.00007 0.00001 -0.00199 -0.00197 1.92278 A11 1.92420 0.00032 -0.00007 0.00292 0.00282 1.92702 A12 1.93595 -0.00033 0.00000 -0.00400 -0.00399 1.93196 A13 1.89653 -0.00107 -0.00003 -0.00638 -0.00640 1.89013 A14 1.89171 -0.00028 0.00003 0.00313 0.00314 1.89485 A15 1.97910 0.00240 0.00000 0.00964 0.00963 1.98873 A16 1.86729 0.00015 0.00000 -0.00408 -0.00408 1.86320 A17 1.90497 -0.00042 -0.00002 -0.00186 -0.00187 1.90310 A18 1.92082 -0.00090 0.00002 -0.00126 -0.00129 1.91953 A19 1.92498 -0.00002 0.00002 -0.00320 -0.00318 1.92180 A20 1.99948 0.00029 0.00002 0.00315 0.00314 2.00263 A21 1.92376 -0.00038 -0.00001 0.00121 0.00117 1.92492 A22 1.94577 -0.00027 0.00001 -0.00247 -0.00245 1.94332 A23 1.82983 -0.00037 -0.00002 -0.00621 -0.00623 1.82361 A24 1.83009 0.00072 -0.00002 0.00726 0.00723 1.83731 A25 1.93072 0.00007 0.00001 -0.00043 -0.00042 1.93030 A26 1.89988 0.00084 0.00001 0.00446 0.00447 1.90434 A27 1.94140 0.00042 0.00000 0.00202 0.00202 1.94342 A28 1.88994 -0.00046 0.00000 -0.00219 -0.00220 1.88774 A29 1.90396 -0.00033 -0.00001 -0.00190 -0.00191 1.90205 A30 1.89693 -0.00057 -0.00001 -0.00209 -0.00211 1.89482 A31 1.92234 0.00025 0.00001 0.00072 0.00073 1.92306 A32 1.92844 0.00043 0.00001 0.00201 0.00202 1.93045 A33 1.91852 0.00045 0.00000 0.00234 0.00234 1.92086 A34 1.89975 -0.00038 0.00000 -0.00206 -0.00207 1.89768 A35 1.89741 -0.00037 -0.00001 -0.00174 -0.00175 1.89567 A36 1.89684 -0.00041 -0.00001 -0.00140 -0.00142 1.89543 A37 1.90970 0.00619 -0.00007 0.01726 0.01719 1.92689 A38 1.75516 0.00606 -0.00007 0.03031 0.03024 1.78540 A39 1.95740 0.00272 0.00001 0.00819 0.00820 1.96561 D1 1.01911 0.00046 -0.00005 0.02105 0.02100 1.04012 D2 -3.10840 0.00028 0.00001 0.01808 0.01809 -3.09031 D3 -1.04037 -0.00021 0.00001 0.01359 0.01360 -1.02677 D4 -1.08361 0.00030 -0.00006 0.01882 0.01877 -1.06484 D5 1.07206 0.00011 0.00000 0.01586 0.01586 1.08792 D6 3.14009 -0.00038 0.00001 0.01136 0.01137 -3.13173 D7 3.11392 0.00030 -0.00005 0.01871 0.01866 3.13258 D8 -1.01360 0.00012 0.00001 0.01574 0.01575 -0.99785 D9 1.05443 -0.00037 0.00001 0.01125 0.01125 1.06569 D10 3.07488 -0.00047 0.00004 0.04455 0.04460 3.11948 D11 1.05155 0.00008 0.00005 0.05111 0.05116 1.10271 D12 -1.08677 -0.00017 0.00000 0.04399 0.04397 -1.04280 D13 0.91195 -0.00005 -0.00002 0.04889 0.04888 0.96083 D14 -1.11138 0.00050 -0.00002 0.05545 0.05544 -1.05594 D15 3.03349 0.00025 -0.00006 0.04833 0.04825 3.08174 D16 -1.23175 0.00021 0.00002 0.05332 0.05334 -1.17841 D17 3.02810 0.00075 0.00002 0.05987 0.05991 3.08800 D18 0.88979 0.00050 -0.00002 0.05276 0.05272 0.94250 D19 -1.12048 -0.00010 -0.00003 0.00109 0.00106 -1.11942 D20 3.06321 -0.00007 -0.00003 0.00190 0.00187 3.06508 D21 0.96980 -0.00012 -0.00003 0.00087 0.00084 0.97064 D22 1.04892 -0.00001 0.00005 0.00156 0.00162 1.05053 D23 -1.05057 0.00002 0.00005 0.00237 0.00242 -1.04815 D24 3.13920 -0.00003 0.00005 0.00134 0.00140 3.14059 D25 -3.09746 0.00011 -0.00003 0.00117 0.00114 -3.09631 D26 1.08624 0.00014 -0.00004 0.00198 0.00195 1.08819 D27 -1.00718 0.00009 -0.00003 0.00095 0.00092 -1.00626 D28 -3.12112 0.00076 -0.00008 0.02331 0.02324 -3.09789 D29 1.08521 0.00006 -0.00010 0.01529 0.01519 1.10040 D30 -1.05192 0.00016 -0.00006 0.01853 0.01847 -1.03346 D31 -0.26701 0.00012 0.00025 0.02497 0.02522 -0.24179 D32 1.94520 -0.00004 0.00028 0.02142 0.02171 1.96691 D33 -2.27927 0.00081 0.00027 0.03367 0.03394 -2.24533 D34 1.84980 0.00006 0.00019 0.02192 0.02212 1.87192 D35 -2.22117 -0.00010 0.00023 0.01838 0.01860 -2.20257 D36 -0.16246 0.00075 0.00022 0.03062 0.03084 -0.13162 D37 -2.38911 -0.00052 0.00019 0.01515 0.01535 -2.37377 D38 -0.17690 -0.00069 0.00023 0.01161 0.01184 -0.16507 D39 1.88181 0.00016 0.00021 0.02386 0.02407 1.90588 D40 1.01435 0.00012 -0.00002 0.00739 0.00738 1.02173 D41 -1.06024 0.00012 -0.00002 0.00758 0.00756 -1.05268 D42 3.13328 0.00003 -0.00002 0.00605 0.00604 3.13932 D43 -3.06737 0.00010 0.00003 0.00347 0.00350 -3.06387 D44 1.14122 0.00010 0.00002 0.00366 0.00368 1.14491 D45 -0.94844 0.00001 0.00002 0.00214 0.00216 -0.94628 D46 -1.09681 -0.00008 0.00000 -0.00098 -0.00100 -1.09781 D47 3.11179 -0.00007 -0.00001 -0.00080 -0.00082 3.11097 D48 1.02212 -0.00016 -0.00001 -0.00232 -0.00234 1.01978 D49 1.17692 -0.00031 0.00018 0.00563 0.00580 1.18272 D50 -0.89451 0.00011 0.00017 0.01230 0.01246 -0.88205 D51 -2.94587 0.00027 0.00018 0.01462 0.01481 -2.93106 D52 -1.59689 -0.00106 0.00091 -0.00856 -0.00764 -1.60454 Item Value Threshold Converged? Maximum Force 0.006188 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.203610 0.001800 NO RMS Displacement 0.051131 0.001200 NO Predicted change in Energy=-3.969729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.698304 -1.687696 -1.560232 2 6 0 1.480484 -1.568558 -0.811776 3 1 0 1.501316 -2.459161 -0.185149 4 1 0 2.432924 -1.487451 -1.331470 5 6 0 1.250226 -0.334241 0.051298 6 6 0 -0.092505 -0.398611 0.796569 7 1 0 -0.186448 0.496027 1.409272 8 1 0 -0.069448 -1.247159 1.480819 9 6 0 -1.307408 -0.502552 -0.122916 10 1 0 -1.022617 -0.268291 -1.147603 11 6 0 -2.048525 -1.816123 -0.045023 12 1 0 -2.395696 -2.000611 0.970875 13 1 0 -1.373690 -2.623221 -0.324775 14 1 0 -2.902555 -1.829551 -0.718678 15 6 0 2.390654 -0.147437 1.040497 16 1 0 2.421395 -0.981815 1.740833 17 1 0 2.263153 0.774737 1.601656 18 1 0 3.340754 -0.103102 0.510914 19 8 0 1.236715 0.726046 -0.911711 20 8 0 1.086101 1.982938 -0.263270 21 1 0 0.124203 2.103864 -0.268237 22 8 0 -2.298299 0.521366 0.225718 23 8 0 -1.887211 1.721940 -0.035204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089121 0.000000 3 H 1.769418 1.089160 0.000000 4 H 1.761061 1.088027 1.768097 0.000000 5 C 2.175658 1.523632 2.152728 2.154232 0.000000 6 C 2.800292 2.535714 2.783864 3.477344 1.537043 7 H 3.790698 3.460380 3.758172 4.278664 2.144171 8 H 3.167256 2.785961 2.590694 3.772079 2.149068 9 C 2.737394 3.063207 3.423612 4.052248 2.569080 10 H 2.268599 2.840596 3.477997 3.668913 2.570511 11 C 3.139654 3.619821 3.610332 4.674009 3.617597 12 H 4.009646 4.288273 4.090643 5.373984 4.112804 13 H 2.587416 3.081525 2.883066 4.098015 3.502256 14 H 3.700612 4.391789 4.480529 5.381439 4.480447 15 C 3.464136 2.505776 2.763548 2.724638 1.521180 16 H 3.790032 2.783055 2.595863 3.113655 2.155347 17 H 4.302310 3.453731 3.772422 3.708038 2.158579 18 H 3.712563 2.712504 3.069047 2.476884 2.152900 19 O 2.556680 2.309678 3.277720 2.550819 1.432402 20 O 3.912295 3.615179 4.462146 3.872800 2.344186 21 H 4.046575 3.952419 4.767026 4.399795 2.704512 22 O 4.129068 4.441100 4.846589 5.370722 3.654383 23 O 4.542711 4.771982 5.383884 5.535708 3.752183 6 7 8 9 10 6 C 0.000000 7 H 1.088397 0.000000 8 H 1.090305 1.748573 0.000000 9 C 1.527169 2.145068 2.158461 0.000000 10 H 2.159142 2.796600 2.962316 1.089021 0.000000 11 C 2.558052 3.305805 2.562939 1.510229 2.159619 12 H 2.810956 3.362465 2.497831 2.150565 3.061736 13 H 2.801382 3.761141 2.618161 2.131285 2.519126 14 H 3.498563 4.160976 3.633657 2.158784 2.481064 15 C 2.507722 2.681696 2.730453 3.892981 4.056206 16 H 2.747991 3.015758 2.518395 4.196097 4.551197 17 H 2.752096 2.472900 3.089287 4.165876 4.409378 18 H 3.457773 3.688788 3.725461 4.708154 4.670864 19 O 2.439242 2.732263 3.365086 2.933294 2.479704 20 O 2.860794 2.574428 3.848463 3.453440 3.208858 21 H 2.728215 2.344286 3.784978 2.977253 2.777697 22 O 2.457184 2.421024 3.109780 1.466908 2.033945 23 O 2.899923 2.545971 3.797123 2.300485 2.438437 11 12 13 14 15 11 C 0.000000 12 H 1.089317 0.000000 13 H 1.088609 1.763760 0.000000 14 H 1.087823 1.772217 1.767059 0.000000 15 C 4.865098 5.133054 4.707841 5.825999 0.000000 16 H 4.885237 4.983488 4.622081 5.925563 1.089771 17 H 5.292889 5.459424 5.337030 6.233041 1.086997 18 H 5.682239 6.059617 5.410671 6.593287 1.088630 19 O 4.243416 4.916625 4.286759 4.868459 2.430157 20 O 4.930150 5.432742 5.222170 5.536411 2.817830 21 H 4.487413 4.973128 4.959054 4.983564 3.452237 22 O 2.366336 2.631560 3.323608 2.604577 4.805979 23 O 3.541752 3.889490 4.384972 3.756480 4.790807 16 17 18 19 20 16 H 0.000000 17 H 1.769148 0.000000 18 H 1.769197 1.766789 0.000000 19 O 3.369902 2.715319 2.671765 0.000000 20 O 3.819580 2.514587 3.167709 1.422301 0.000000 21 H 4.339916 3.136588 3.977936 1.884178 0.969482 22 O 5.179829 4.771188 5.680688 3.719135 3.718799 23 O 5.387828 4.560924 5.564229 3.393964 2.993447 21 22 23 21 H 0.000000 22 O 2.935440 0.000000 23 O 2.060573 1.295550 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.671403 -1.693223 -1.559196 2 6 0 1.455968 -1.586740 -0.811330 3 1 0 1.463657 -2.478081 -0.185453 4 1 0 2.409092 -1.519840 -1.331793 5 6 0 1.245447 -0.349753 0.052960 6 6 0 -0.097469 -0.394110 0.799357 7 1 0 -0.177126 0.501354 1.412877 8 1 0 -0.086859 -1.243484 1.482890 9 6 0 -1.314621 -0.478608 -0.119146 10 1 0 -1.027151 -0.247894 -1.143890 11 6 0 -2.075763 -1.780704 -0.041681 12 1 0 -2.424848 -1.960684 0.974368 13 1 0 -1.413649 -2.597839 -0.322690 14 1 0 -2.930481 -1.780447 -0.714597 15 6 0 2.389466 -0.181317 1.041312 16 1 0 2.407991 -1.016652 1.740934 17 1 0 2.276632 0.742239 1.603339 18 1 0 3.339676 -0.151140 0.510931 19 8 0 1.247394 0.711420 -0.909165 20 8 0 1.116668 1.969936 -0.259559 21 1 0 0.156737 2.105629 -0.263582 22 8 0 -2.289362 0.560120 0.231199 23 8 0 -1.860105 1.754455 -0.029097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7267746 1.0554509 0.7784762 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 613.7100493468 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 = 613.6933314527 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.008441 0.000247 0.014773 Ang= -1.95 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) = -537.189129921 A.U. after 16 cycles NFock= 16 Conv=0.65D-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 -0.000223926 -0.000141120 -0.000380941 2 6 -0.000000019 0.000427997 -0.000065181 3 1 -0.000005962 -0.000272992 0.000356075 4 1 0.000406886 -0.000013509 -0.000232959 5 6 0.000027567 -0.000047811 0.000387368 6 6 0.000222443 -0.000413078 -0.000574317 7 1 0.000076509 0.000510086 0.000404478 8 1 0.000084840 -0.000202998 0.000434054 9 6 -0.000061023 0.000935060 -0.000184424 10 1 0.000050338 0.000266438 -0.000462184 11 6 0.000235682 0.000311425 0.000090346 12 1 -0.000255536 -0.000186717 0.000490417 13 1 0.000396815 -0.000258364 -0.000163636 14 1 -0.000385857 0.000002382 -0.000259878 15 6 -0.000004798 -0.000209377 0.000451355 16 1 0.000155606 -0.000325463 0.000330319 17 1 0.000048606 0.000379733 0.000330473 18 1 0.000343392 0.000129160 -0.000211875 19 8 -0.001645240 0.001178358 -0.000268757 20 8 0.001196471 -0.000687749 0.000822372 21 1 -0.001092361 -0.001501063 -0.001726197 22 8 -0.000629836 -0.001501239 -0.000117039 23 8 0.001059402 0.001620840 0.000550132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726197 RMS 0.000604025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109138 RMS 0.000744411 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 Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.67D-05 DEPred=-3.97D-04 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.87D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00299 0.00336 0.00369 0.00493 Eigenvalues --- 0.00590 0.01344 0.02307 0.03238 0.03849 Eigenvalues --- 0.04599 0.04742 0.04904 0.05482 0.05598 Eigenvalues --- 0.05607 0.05666 0.05667 0.05851 0.06042 Eigenvalues --- 0.07249 0.07831 0.08473 0.12515 0.14218 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16018 0.16776 Eigenvalues --- 0.17044 0.19279 0.20690 0.22003 0.24780 Eigenvalues --- 0.27248 0.27933 0.28795 0.29207 0.29958 Eigenvalues --- 0.32064 0.33966 0.34061 0.34090 0.34150 Eigenvalues --- 0.34172 0.34207 0.34220 0.34248 0.34286 Eigenvalues --- 0.34304 0.34375 0.34432 0.35598 0.38339 Eigenvalues --- 0.41545 0.50906 0.61470 RFO step: Lambda=-5.85773773D-04 EMin= 2.60655247D-03 Quartic linear search produced a step of -0.44872. Iteration 1 RMS(Cart)= 0.07305767 RMS(Int)= 0.00131444 Iteration 2 RMS(Cart)= 0.00218569 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 0.00044 -0.00038 0.00044 0.00006 2.05820 R2 2.05821 0.00043 -0.00059 0.00094 0.00036 2.05857 R3 2.05607 0.00047 -0.00070 0.00141 0.00071 2.05678 R4 2.87925 0.00021 -0.00367 0.00939 0.00571 2.88496 R5 2.90459 -0.00064 -0.00575 0.01317 0.00743 2.91202 R6 2.87461 0.00099 -0.00312 0.00876 0.00564 2.88025 R7 2.70685 0.00006 -0.00159 0.00087 -0.00072 2.70612 R8 2.05677 0.00064 -0.00047 0.00098 0.00051 2.05729 R9 2.06038 0.00043 -0.00054 0.00089 0.00035 2.06073 R10 2.88593 -0.00037 -0.00393 0.00869 0.00476 2.89069 R11 2.05795 0.00051 -0.00085 0.00235 0.00150 2.05946 R12 2.85392 0.00013 -0.00347 0.00872 0.00525 2.85917 R13 2.77205 -0.00010 0.00073 -0.00664 -0.00591 2.76614 R14 2.05851 0.00057 -0.00067 0.00142 0.00075 2.05926 R15 2.05717 0.00048 -0.00036 0.00033 -0.00003 2.05714 R16 2.05569 0.00046 -0.00079 0.00159 0.00080 2.05649 R17 2.05937 0.00047 -0.00057 0.00093 0.00036 2.05973 R18 2.05413 0.00049 -0.00063 0.00128 0.00065 2.05478 R19 2.05721 0.00041 -0.00075 0.00149 0.00074 2.05795 R20 2.68776 -0.00236 -0.00027 -0.00882 -0.00909 2.67867 R21 1.83206 0.00091 -0.00057 -0.00041 -0.00098 1.83108 R22 2.44824 0.00173 0.00035 -0.00486 -0.00452 2.44372 A1 1.89617 0.00001 0.00041 -0.00107 -0.00066 1.89551 A2 1.88450 -0.00011 0.00163 -0.00479 -0.00317 1.88133 A3 1.94912 0.00025 -0.00102 0.00339 0.00237 1.95149 A4 1.89549 0.00004 0.00085 -0.00226 -0.00141 1.89408 A5 1.91709 -0.00025 -0.00127 0.00276 0.00149 1.91858 A6 1.92034 0.00006 -0.00049 0.00167 0.00118 1.92152 A7 1.95277 0.00120 -0.00177 0.00907 0.00732 1.96009 A8 1.93322 -0.00031 0.00197 -0.00469 -0.00272 1.93050 A9 1.79287 -0.00063 -0.00176 0.00515 0.00341 1.79628 A10 1.92278 -0.00065 0.00088 -0.00350 -0.00263 1.92015 A11 1.92702 -0.00080 -0.00127 -0.00489 -0.00616 1.92087 A12 1.93196 0.00123 0.00179 -0.00066 0.00112 1.93308 A13 1.89013 0.00024 0.00287 -0.01332 -0.01044 1.87968 A14 1.89485 -0.00012 -0.00141 0.00899 0.00750 1.90235 A15 1.98873 -0.00037 -0.00432 0.00991 0.00552 1.99425 A16 1.86320 -0.00012 0.00183 -0.00472 -0.00284 1.86036 A17 1.90310 -0.00069 0.00084 -0.00898 -0.00815 1.89495 A18 1.91953 0.00107 0.00058 0.00693 0.00744 1.92697 A19 1.92180 -0.00012 0.00143 -0.00619 -0.00477 1.91703 A20 2.00263 0.00069 -0.00141 0.00535 0.00393 2.00656 A21 1.92492 -0.00121 -0.00052 -0.00189 -0.00246 1.92247 A22 1.94332 -0.00019 0.00110 -0.00264 -0.00153 1.94179 A23 1.82361 0.00028 0.00279 -0.00891 -0.00613 1.81748 A24 1.83731 0.00050 -0.00324 0.01377 0.01052 1.84784 A25 1.93030 0.00021 0.00019 -0.00060 -0.00041 1.92989 A26 1.90434 -0.00024 -0.00200 0.00509 0.00308 1.90743 A27 1.94342 0.00001 -0.00091 0.00284 0.00194 1.94536 A28 1.88774 0.00003 0.00099 -0.00276 -0.00177 1.88597 A29 1.90205 -0.00009 0.00086 -0.00230 -0.00144 1.90061 A30 1.89482 0.00008 0.00095 -0.00249 -0.00154 1.89328 A31 1.92306 0.00019 -0.00033 0.00104 0.00071 1.92378 A32 1.93045 0.00016 -0.00090 0.00294 0.00203 1.93248 A33 1.92086 -0.00008 -0.00105 0.00292 0.00187 1.92273 A34 1.89768 -0.00014 0.00093 -0.00296 -0.00204 1.89564 A35 1.89567 -0.00005 0.00078 -0.00222 -0.00144 1.89423 A36 1.89543 -0.00009 0.00064 -0.00191 -0.00128 1.89415 A37 1.92689 -0.00011 -0.00772 0.02019 0.01247 1.93937 A38 1.78540 -0.00411 -0.01357 0.03192 0.01836 1.80375 A39 1.96561 -0.00031 -0.00368 0.00937 0.00568 1.97129 D1 1.04012 -0.00018 -0.00943 0.02405 0.01463 1.05475 D2 -3.09031 -0.00039 -0.00812 0.02260 0.01449 -3.07582 D3 -1.02677 0.00056 -0.00610 0.02252 0.01641 -1.01036 D4 -1.06484 -0.00019 -0.00842 0.02132 0.01290 -1.05194 D5 1.08792 -0.00040 -0.00712 0.01987 0.01275 1.10067 D6 -3.13173 0.00055 -0.00510 0.01979 0.01468 -3.11705 D7 3.13258 -0.00013 -0.00837 0.02134 0.01298 -3.13763 D8 -0.99785 -0.00033 -0.00707 0.01990 0.01283 -0.98502 D9 1.06569 0.00061 -0.00505 0.01981 0.01476 1.08044 D10 3.11948 -0.00022 -0.02001 -0.04909 -0.06910 3.05037 D11 1.10271 -0.00014 -0.02296 -0.04119 -0.06412 1.03858 D12 -1.04280 -0.00118 -0.01973 -0.06367 -0.08340 -1.12620 D13 0.96083 -0.00020 -0.02193 -0.04692 -0.06886 0.89197 D14 -1.05594 -0.00012 -0.02488 -0.03903 -0.06388 -1.11982 D15 3.08174 -0.00116 -0.02165 -0.06150 -0.08316 2.99859 D16 -1.17841 -0.00078 -0.02394 -0.04043 -0.06440 -1.24281 D17 3.08800 -0.00070 -0.02688 -0.03254 -0.05942 3.02859 D18 0.94250 -0.00174 -0.02366 -0.05502 -0.07869 0.86381 D19 -1.11942 -0.00031 -0.00048 0.00533 0.00486 -1.11456 D20 3.06508 -0.00037 -0.00084 0.00647 0.00563 3.07071 D21 0.97064 -0.00030 -0.00038 0.00509 0.00471 0.97535 D22 1.05053 0.00055 -0.00073 0.01116 0.01044 1.06097 D23 -1.04815 0.00049 -0.00109 0.01229 0.01121 -1.03694 D24 3.14059 0.00056 -0.00063 0.01091 0.01029 -3.13230 D25 -3.09631 -0.00007 -0.00051 0.00216 0.00164 -3.09467 D26 1.08819 -0.00013 -0.00087 0.00329 0.00241 1.09060 D27 -1.00626 -0.00007 -0.00041 0.00191 0.00149 -1.00476 D28 -3.09789 -0.00129 -0.01043 -0.03888 -0.04931 3.13599 D29 1.10040 -0.00196 -0.00682 -0.05001 -0.05682 1.04358 D30 -1.03346 -0.00142 -0.00829 -0.04180 -0.05009 -1.08354 D31 -0.24179 -0.00009 -0.01132 0.01997 0.00868 -0.23311 D32 1.96691 0.00010 -0.00974 0.01542 0.00570 1.97261 D33 -2.24533 0.00033 -0.01523 0.03541 0.02019 -2.22514 D34 1.87192 -0.00054 -0.00992 0.00299 -0.00692 1.86500 D35 -2.20257 -0.00035 -0.00835 -0.00156 -0.00990 -2.21246 D36 -0.13162 -0.00012 -0.01384 0.01843 0.00459 -0.12703 D37 -2.37377 -0.00048 -0.00689 -0.00398 -0.01088 -2.38465 D38 -0.16507 -0.00028 -0.00531 -0.00853 -0.01386 -0.17893 D39 1.90588 -0.00005 -0.01080 0.01146 0.00062 1.90650 D40 1.02173 -0.00034 -0.00331 0.00947 0.00617 1.02790 D41 -1.05268 -0.00035 -0.00339 0.01006 0.00668 -1.04601 D42 3.13932 -0.00030 -0.00271 0.00807 0.00537 -3.13850 D43 -3.06387 -0.00010 -0.00157 0.00310 0.00153 -3.06234 D44 1.14491 -0.00012 -0.00165 0.00369 0.00204 1.14695 D45 -0.94628 -0.00007 -0.00097 0.00171 0.00074 -0.94554 D46 -1.09781 0.00040 0.00045 -0.00111 -0.00068 -1.09848 D47 3.11097 0.00039 0.00037 -0.00052 -0.00017 3.11080 D48 1.01978 0.00044 0.00105 -0.00251 -0.00147 1.01831 D49 1.18272 -0.00112 -0.00260 -0.04530 -0.04789 1.13483 D50 -0.88205 -0.00053 -0.00559 -0.03212 -0.03773 -0.91977 D51 -2.93106 -0.00066 -0.00665 -0.03118 -0.03782 -2.96888 D52 -1.60454 -0.00136 0.00343 -0.01246 -0.00903 -1.61357 Item Value Threshold Converged? Maximum Force 0.004109 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.280684 0.001800 NO RMS Displacement 0.073425 0.001200 NO Predicted change in Energy=-4.201314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.763232 -1.756792 -1.543461 2 6 0 1.531185 -1.603937 -0.786406 3 1 0 1.565160 -2.482648 -0.143447 4 1 0 2.487953 -1.511936 -1.297043 5 6 0 1.261600 -0.356406 0.051250 6 6 0 -0.081467 -0.435429 0.802598 7 1 0 -0.154212 0.441535 1.443567 8 1 0 -0.068404 -1.303345 1.462690 9 6 0 -1.309764 -0.476453 -0.108198 10 1 0 -1.025499 -0.205824 -1.124886 11 6 0 -2.080879 -1.777954 -0.082264 12 1 0 -2.428246 -1.997223 0.927058 13 1 0 -1.427472 -2.589381 -0.397987 14 1 0 -2.938763 -1.745852 -0.751057 15 6 0 2.398173 -0.116890 1.038114 16 1 0 2.456092 -0.937951 1.752624 17 1 0 2.243302 0.809553 1.585866 18 1 0 3.347526 -0.051246 0.508600 19 8 0 1.214405 0.684666 -0.930902 20 8 0 0.960715 1.942958 -0.329550 21 1 0 -0.004131 2.021061 -0.372736 22 8 0 -2.263692 0.561980 0.284647 23 8 0 -1.804987 1.758852 0.113328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089151 0.000000 3 H 1.769179 1.089350 0.000000 4 H 1.759357 1.088402 1.767657 0.000000 5 C 2.180035 1.526655 2.156608 2.158028 0.000000 6 C 2.821969 2.547742 2.792398 3.488449 1.540972 7 H 3.820560 3.463711 3.745090 4.278788 2.140042 8 H 3.151853 2.776234 2.576619 3.767572 2.158186 9 C 2.827819 3.130843 3.505888 4.111962 2.579098 10 H 2.404218 2.933585 3.585898 3.752320 2.576197 11 C 3.197579 3.684170 3.714020 4.735048 3.634665 12 H 4.043117 4.332173 4.162801 5.417669 4.132103 13 H 2.608543 3.142550 3.005334 4.159296 3.524074 14 H 3.785867 4.472340 4.604061 5.459126 4.496365 15 C 3.467974 2.508356 2.772509 2.721612 1.524162 16 H 3.794792 2.783102 2.602870 3.103376 2.158629 17 H 4.309225 3.458282 3.780078 3.709492 2.162926 18 H 3.714622 2.717900 3.084430 2.476455 2.157169 19 O 2.557245 2.314936 3.282528 2.565354 1.432019 20 O 3.898812 3.621411 4.470568 3.899332 2.350025 21 H 4.028848 3.958399 4.774792 4.421186 2.726571 22 O 4.228588 4.498827 4.910513 5.420424 3.650424 23 O 4.658374 4.821609 5.423481 5.578219 3.725872 6 7 8 9 10 6 C 0.000000 7 H 1.088668 0.000000 8 H 1.090491 1.747093 0.000000 9 C 1.529688 2.141489 2.166198 0.000000 10 H 2.158497 2.788398 2.969197 1.089817 0.000000 11 C 2.565737 3.311546 2.581122 1.513009 2.161592 12 H 2.821712 3.374248 2.517384 2.153020 3.063867 13 H 2.809385 3.768151 2.638764 2.135954 2.524145 14 H 3.506450 4.165904 3.651773 2.162933 2.484354 15 C 2.511085 2.644031 2.769827 3.897707 4.050680 16 H 2.755772 2.968532 2.567227 4.225791 4.575756 17 H 2.751006 2.429765 3.134245 4.141007 4.366260 18 H 3.462949 3.657753 3.761199 4.717159 4.670708 19 O 2.436989 2.751422 3.365571 2.897666 2.418217 20 O 2.832777 2.577067 3.848336 3.325300 3.032305 21 H 2.724285 2.411717 3.797972 2.830589 2.562800 22 O 2.454629 2.409877 3.112316 1.463779 2.027173 23 O 2.874106 2.495981 3.770086 2.300197 2.449638 11 12 13 14 15 11 C 0.000000 12 H 1.089712 0.000000 13 H 1.088594 1.762936 0.000000 14 H 1.088246 1.771972 1.766409 0.000000 15 C 4.906760 5.180956 4.776103 5.859824 0.000000 16 H 4.965534 5.065606 4.736498 6.002131 1.089963 17 H 5.308144 5.489569 5.381729 6.232583 1.087343 18 H 5.726973 6.109130 5.483123 6.631429 1.089020 19 O 4.200426 4.890137 4.240624 4.815451 2.433274 20 O 4.812238 5.346881 5.123497 5.384321 2.860029 21 H 4.339328 4.869538 4.825216 4.790076 3.511751 22 O 2.375570 2.643725 3.331115 2.618108 4.770908 23 O 3.552938 3.893418 4.394438 3.783590 4.694699 16 17 18 19 20 16 H 0.000000 17 H 1.768292 0.000000 18 H 1.768755 1.766574 0.000000 19 O 3.372830 2.721828 2.676553 0.000000 20 O 3.856324 2.568746 3.221212 1.417492 0.000000 21 H 4.396089 3.217891 4.037921 1.892705 0.968964 22 O 5.165376 4.697601 5.649068 3.686431 3.561059 23 O 5.302531 4.411143 5.475498 3.370611 2.806981 21 22 23 21 H 0.000000 22 O 2.768879 0.000000 23 O 1.883639 1.293161 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.832421 -1.759918 -1.507193 2 6 0 1.585658 -1.571274 -0.743454 3 1 0 1.635386 -2.436308 -0.083207 4 1 0 2.546245 -1.462270 -1.243465 5 6 0 1.270425 -0.316073 0.066343 6 6 0 -0.079854 -0.418335 0.801793 7 1 0 -0.185440 0.468278 1.424663 8 1 0 -0.051557 -1.272839 1.478692 9 6 0 -1.294263 -0.511012 -0.123717 10 1 0 -1.004050 -0.251916 -1.141728 11 6 0 -2.029280 -1.832845 -0.082461 12 1 0 -2.383888 -2.042516 0.926381 13 1 0 -1.349469 -2.631533 -0.373995 14 1 0 -2.878711 -1.837475 -0.762699 15 6 0 2.386634 -0.026138 1.062879 16 1 0 2.457740 -0.831524 1.793848 17 1 0 2.198835 0.905857 1.590544 18 1 0 3.340792 0.055958 0.544413 19 8 0 1.207515 0.704410 -0.936321 20 8 0 0.911028 1.966319 -0.362767 21 1 0 -0.054949 2.016566 -0.419831 22 8 0 -2.281776 0.507611 0.236665 23 8 0 -1.854178 1.713373 0.048083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7300296 1.0665286 0.7880686 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.2863929726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.2697200295 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.008447 0.000586 -0.019499 Ang= 2.44 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) = -537.188467597 A.U. after 17 cycles NFock= 17 Conv=0.71D-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 -0.001048028 0.000298154 -0.000090680 2 6 -0.000644895 0.001590925 0.000293735 3 1 0.000007867 0.000067426 0.000480474 4 1 0.000290288 0.000224666 -0.000044928 5 6 -0.001062181 0.000484223 0.001408819 6 6 0.000810631 0.000328813 0.000130741 7 1 -0.000092942 0.000293351 0.000204746 8 1 0.000069092 -0.000586543 -0.000346906 9 6 0.003264266 -0.001299656 -0.002480681 10 1 0.000651779 -0.001038704 -0.000614194 11 6 -0.000216697 0.002015426 0.001015559 12 1 -0.000169636 -0.000113750 0.000316025 13 1 0.000829226 0.000258605 -0.000271652 14 1 -0.000141630 0.000255590 -0.000156292 15 6 -0.000764747 -0.000169251 -0.000133205 16 1 -0.000005244 -0.000339432 0.000374450 17 1 -0.000261864 0.000565161 -0.000016323 18 1 -0.000073837 -0.000034563 -0.000370856 19 8 -0.001994221 -0.001788005 -0.003930819 20 8 0.008218105 0.002714106 0.002838814 21 1 -0.001801649 -0.003255187 -0.000002903 22 8 -0.003615876 -0.003129435 0.002689266 23 8 -0.002247807 0.002658081 -0.001293190 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218105 RMS 0.001705384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007304966 RMS 0.002057523 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 6.62D-04 DEPred=-4.20D-04 R=-1.58D+00 Trust test=-1.58D+00 RLast= 2.52D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69910. Iteration 1 RMS(Cart)= 0.05142038 RMS(Int)= 0.00064726 Iteration 2 RMS(Cart)= 0.00105447 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 0.00076 -0.00004 0.00000 -0.00004 2.05816 R2 2.05857 0.00023 -0.00025 0.00000 -0.00025 2.05832 R3 2.05678 0.00030 -0.00049 0.00000 -0.00049 2.05629 R4 2.88496 -0.00238 -0.00399 0.00000 -0.00399 2.88097 R5 2.91202 0.00038 -0.00519 0.00000 -0.00519 2.90682 R6 2.88025 -0.00092 -0.00394 0.00000 -0.00394 2.87631 R7 2.70612 -0.00109 0.00051 0.00000 0.00051 2.70663 R8 2.05729 0.00036 -0.00036 0.00000 -0.00036 2.05693 R9 2.06073 0.00026 -0.00025 0.00000 -0.00025 2.06048 R10 2.89069 0.00180 -0.00333 0.00000 -0.00333 2.88736 R11 2.05946 0.00048 -0.00105 0.00000 -0.00105 2.05840 R12 2.85917 -0.00221 -0.00367 0.00000 -0.00367 2.85550 R13 2.76614 0.00386 0.00413 0.00000 0.00413 2.77027 R14 2.05926 0.00037 -0.00052 0.00000 -0.00052 2.05873 R15 2.05714 0.00038 0.00002 0.00000 0.00002 2.05716 R16 2.05649 0.00021 -0.00056 0.00000 -0.00056 2.05593 R17 2.05973 0.00050 -0.00025 0.00000 -0.00025 2.05948 R18 2.05478 0.00051 -0.00046 0.00000 -0.00046 2.05432 R19 2.05795 0.00011 -0.00052 0.00000 -0.00052 2.05743 R20 2.67867 -0.00043 0.00635 0.00000 0.00635 2.68502 R21 1.83108 0.00153 0.00068 0.00000 0.00068 1.83176 R22 2.44372 0.00183 0.00316 0.00000 0.00316 2.44688 A1 1.89551 0.00053 0.00046 0.00000 0.00046 1.89597 A2 1.88133 0.00057 0.00222 0.00000 0.00222 1.88355 A3 1.95149 -0.00089 -0.00166 0.00000 -0.00165 1.94983 A4 1.89408 0.00029 0.00099 0.00000 0.00099 1.89506 A5 1.91858 -0.00043 -0.00104 0.00000 -0.00104 1.91754 A6 1.92152 -0.00001 -0.00083 0.00000 -0.00083 1.92070 A7 1.96009 -0.00352 -0.00511 0.00000 -0.00512 1.95497 A8 1.93050 0.00218 0.00190 0.00000 0.00190 1.93240 A9 1.79628 -0.00030 -0.00238 0.00000 -0.00239 1.79389 A10 1.92015 0.00053 0.00184 0.00000 0.00184 1.92199 A11 1.92087 0.00344 0.00430 0.00000 0.00431 1.92518 A12 1.93308 -0.00241 -0.00078 0.00000 -0.00078 1.93230 A13 1.87968 0.00091 0.00730 0.00000 0.00730 1.88698 A14 1.90235 -0.00158 -0.00524 0.00000 -0.00522 1.89713 A15 1.99425 0.00113 -0.00386 0.00000 -0.00384 1.99041 A16 1.86036 0.00031 0.00199 0.00000 0.00198 1.86234 A17 1.89495 0.00116 0.00570 0.00000 0.00570 1.90064 A18 1.92697 -0.00188 -0.00520 0.00000 -0.00518 1.92179 A19 1.91703 0.00041 0.00333 0.00000 0.00334 1.92036 A20 2.00656 -0.00327 -0.00275 0.00000 -0.00275 2.00381 A21 1.92247 0.00621 0.00172 0.00000 0.00173 1.92420 A22 1.94179 0.00103 0.00107 0.00000 0.00106 1.94285 A23 1.81748 0.00067 0.00428 0.00000 0.00429 1.82176 A24 1.84784 -0.00465 -0.00736 0.00000 -0.00736 1.84048 A25 1.92989 0.00036 0.00028 0.00000 0.00028 1.93018 A26 1.90743 -0.00118 -0.00215 0.00000 -0.00215 1.90527 A27 1.94536 -0.00019 -0.00135 0.00000 -0.00135 1.94400 A28 1.88597 0.00042 0.00124 0.00000 0.00124 1.88721 A29 1.90061 0.00005 0.00101 0.00000 0.00101 1.90162 A30 1.89328 0.00057 0.00108 0.00000 0.00108 1.89436 A31 1.92378 0.00022 -0.00050 0.00000 -0.00050 1.92328 A32 1.93248 -0.00040 -0.00142 0.00000 -0.00142 1.93106 A33 1.92273 -0.00048 -0.00131 0.00000 -0.00131 1.92142 A34 1.89564 0.00018 0.00142 0.00000 0.00142 1.89707 A35 1.89423 0.00020 0.00101 0.00000 0.00101 1.89524 A36 1.89415 0.00031 0.00089 0.00000 0.00090 1.89504 A37 1.93937 -0.00730 -0.00872 0.00000 -0.00872 1.93065 A38 1.80375 -0.00550 -0.01283 0.00000 -0.01283 1.79092 A39 1.97129 0.00607 -0.00397 0.00000 -0.00397 1.96732 D1 1.05475 0.00061 -0.01023 0.00000 -0.01023 1.04452 D2 -3.07582 0.00038 -0.01013 0.00000 -0.01013 -3.08595 D3 -1.01036 -0.00159 -0.01147 0.00000 -0.01147 -1.02183 D4 -1.05194 0.00082 -0.00902 0.00000 -0.00902 -1.06096 D5 1.10067 0.00059 -0.00891 0.00000 -0.00892 1.09176 D6 -3.11705 -0.00137 -0.01026 0.00000 -0.01026 -3.12731 D7 -3.13763 0.00074 -0.00907 0.00000 -0.00907 3.13648 D8 -0.98502 0.00051 -0.00897 0.00000 -0.00897 -0.99399 D9 1.08044 -0.00146 -0.01032 0.00000 -0.01031 1.07013 D10 3.05037 0.00058 0.04831 0.00000 0.04831 3.09868 D11 1.03858 0.00055 0.04483 0.00000 0.04482 1.08340 D12 -1.12620 0.00343 0.05831 0.00000 0.05831 -1.06789 D13 0.89197 -0.00012 0.04814 0.00000 0.04814 0.94011 D14 -1.11982 -0.00016 0.04466 0.00000 0.04465 -1.07517 D15 2.99859 0.00272 0.05813 0.00000 0.05814 3.05672 D16 -1.24281 0.00027 0.04502 0.00000 0.04502 -1.19778 D17 3.02859 0.00023 0.04154 0.00000 0.04154 3.07012 D18 0.86381 0.00311 0.05501 0.00000 0.05502 0.91883 D19 -1.11456 0.00066 -0.00340 0.00000 -0.00340 -1.11796 D20 3.07071 0.00056 -0.00394 0.00000 -0.00394 3.06677 D21 0.97535 0.00074 -0.00329 0.00000 -0.00329 0.97205 D22 1.06097 -0.00193 -0.00730 0.00000 -0.00730 1.05368 D23 -1.03694 -0.00203 -0.00784 0.00000 -0.00784 -1.04478 D24 -3.13230 -0.00185 -0.00720 0.00000 -0.00720 -3.13950 D25 -3.09467 0.00116 -0.00115 0.00000 -0.00115 -3.09582 D26 1.09060 0.00105 -0.00169 0.00000 -0.00169 1.08892 D27 -1.00476 0.00123 -0.00105 0.00000 -0.00104 -1.00581 D28 3.13599 0.00277 0.03447 0.00000 0.03448 -3.11272 D29 1.04358 0.00540 0.03972 0.00000 0.03972 1.08330 D30 -1.08354 0.00402 0.03501 0.00000 0.03501 -1.04853 D31 -0.23311 -0.00094 -0.00607 0.00000 -0.00607 -0.23918 D32 1.97261 -0.00178 -0.00398 0.00000 -0.00399 1.96862 D33 -2.22514 -0.00545 -0.01411 0.00000 -0.01411 -2.23926 D34 1.86500 0.00179 0.00484 0.00000 0.00483 1.86983 D35 -2.21246 0.00095 0.00692 0.00000 0.00692 -2.20555 D36 -0.12703 -0.00272 -0.00321 0.00000 -0.00321 -0.13024 D37 -2.38465 0.00179 0.00761 0.00000 0.00761 -2.37704 D38 -0.17893 0.00095 0.00969 0.00000 0.00970 -0.16923 D39 1.90650 -0.00272 -0.00044 0.00000 -0.00043 1.90607 D40 1.02790 0.00114 -0.00431 0.00000 -0.00432 1.02358 D41 -1.04601 0.00114 -0.00467 0.00000 -0.00467 -1.05068 D42 -3.13850 0.00133 -0.00376 0.00000 -0.00376 3.14093 D43 -3.06234 -0.00007 -0.00107 0.00000 -0.00107 -3.06341 D44 1.14695 -0.00007 -0.00143 0.00000 -0.00143 1.14552 D45 -0.94554 0.00012 -0.00052 0.00000 -0.00052 -0.94606 D46 -1.09848 -0.00132 0.00047 0.00000 0.00048 -1.09801 D47 3.11080 -0.00131 0.00012 0.00000 0.00012 3.11092 D48 1.01831 -0.00113 0.00103 0.00000 0.00103 1.01934 D49 1.13483 0.00391 0.03348 0.00000 0.03348 1.16831 D50 -0.91977 0.00009 0.02638 0.00000 0.02638 -0.89339 D51 -2.96888 0.00064 0.02644 0.00000 0.02644 -2.94244 D52 -1.61357 0.00280 0.00632 0.00000 0.00632 -1.60725 Item Value Threshold Converged? Maximum Force 0.007305 0.000450 NO RMS Force 0.002058 0.000300 NO Maximum Displacement 0.196515 0.001800 NO RMS Displacement 0.051360 0.001200 NO Predicted change in Energy=-2.100559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.717564 -1.708854 -1.555133 2 6 0 1.495643 -1.579521 -0.804087 3 1 0 1.520498 -2.466555 -0.172465 4 1 0 2.449371 -1.495254 -1.321145 5 6 0 1.253703 -0.340996 0.051335 6 6 0 -0.089086 -0.409734 0.798549 7 1 0 -0.176628 0.479736 1.419810 8 1 0 -0.068998 -1.264177 1.475611 9 6 0 -1.308175 -0.494749 -0.118597 10 1 0 -1.023639 -0.249531 -1.141043 11 6 0 -2.058303 -1.804998 -0.056377 12 1 0 -2.405441 -1.999973 0.957699 13 1 0 -1.389879 -2.613606 -0.346932 14 1 0 -2.913602 -1.804728 -0.728760 15 6 0 2.393224 -0.138299 1.039831 16 1 0 2.432223 -0.968755 1.744494 17 1 0 2.257558 0.785296 1.596927 18 1 0 3.343132 -0.087599 0.510234 19 8 0 1.229933 0.713609 -0.917524 20 8 0 1.048214 1.971893 -0.283075 21 1 0 0.085087 2.080102 -0.299546 22 8 0 -2.288028 0.533843 0.243265 23 8 0 -1.862542 1.734188 0.009336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089130 0.000000 3 H 1.769346 1.089217 0.000000 4 H 1.760549 1.088140 1.767965 0.000000 5 C 2.176975 1.524541 2.153896 2.155374 0.000000 6 C 2.806816 2.539333 2.786421 3.480693 1.538225 7 H 3.799973 3.461610 3.754491 4.278936 2.142935 8 H 3.162566 2.782905 2.586187 3.770600 2.151827 9 C 2.764291 3.083508 3.448523 4.070171 2.572107 10 H 2.309304 2.868657 3.510836 3.694058 2.572240 11 C 3.156098 3.638742 3.641284 4.691984 3.622746 12 H 4.018985 4.301061 4.111930 5.386750 4.118621 13 H 2.592227 3.099122 2.919307 4.115780 3.508831 14 H 3.725245 4.415635 4.517601 5.404459 4.485253 15 C 3.465302 2.506553 2.766241 2.723727 1.522077 16 H 3.791483 2.783071 2.597957 3.110569 2.156334 17 H 4.304399 3.455104 3.774724 3.708483 2.159887 18 H 3.713195 2.714128 3.073679 2.476742 2.154185 19 O 2.556833 2.311258 3.279175 2.555194 1.432287 20 O 3.908370 3.617207 4.464874 3.880971 2.345956 21 H 4.041375 3.954374 4.769554 4.406436 2.711180 22 O 4.159027 4.458634 4.866219 5.385868 3.653223 23 O 4.578106 4.787456 5.396689 5.549061 3.744214 6 7 8 9 10 6 C 0.000000 7 H 1.088478 0.000000 8 H 1.090361 1.748122 0.000000 9 C 1.527927 2.143994 2.160805 0.000000 10 H 2.158952 2.794141 2.964409 1.089260 0.000000 11 C 2.560367 3.307543 2.568426 1.511065 2.160210 12 H 2.814194 3.366023 2.503717 2.151303 3.062375 13 H 2.803790 3.763259 2.624376 2.132691 2.520634 14 H 3.500939 4.162470 3.639124 2.160033 2.482051 15 C 2.508736 2.670298 2.742269 3.894787 4.055063 16 H 2.750330 3.001608 2.532919 4.205516 4.559231 17 H 2.751771 2.459675 3.102888 4.158845 4.396999 18 H 3.459338 3.679390 3.736163 4.711248 4.671363 19 O 2.438570 2.737927 3.365405 2.922398 2.460932 20 O 2.852282 2.574216 3.848803 3.415251 3.156486 21 H 2.726800 2.363441 3.789343 2.933220 2.713776 22 O 2.456426 2.417684 3.110571 1.465966 2.031911 23 O 2.892129 2.530888 3.789057 2.300402 2.441776 11 12 13 14 15 11 C 0.000000 12 H 1.089436 0.000000 13 H 1.088605 1.763512 0.000000 14 H 1.087950 1.772143 1.766864 0.000000 15 C 4.878079 5.147792 4.728861 5.836720 0.000000 16 H 4.909915 5.008538 4.657044 5.949259 1.089829 17 H 5.298084 5.468994 5.351160 6.233614 1.087101 18 H 5.696140 6.074825 5.432940 6.605328 1.088747 19 O 4.230539 4.908762 4.273096 4.852478 2.431097 20 O 4.895584 5.407677 5.193763 5.491583 2.830555 21 H 4.443789 4.942713 4.920230 4.926283 3.470263 22 O 2.369122 2.635229 3.325875 2.608657 4.795875 23 O 3.545205 3.890770 4.387898 3.764763 4.762318 16 17 18 19 20 16 H 0.000000 17 H 1.768891 0.000000 18 H 1.769064 1.766725 0.000000 19 O 3.370785 2.717281 2.673207 0.000000 20 O 3.830656 2.530797 3.183943 1.420854 0.000000 21 H 4.356911 3.161133 3.996189 1.886763 0.969326 22 O 5.176124 4.749525 5.671634 3.708881 3.670903 23 O 5.362992 4.516201 5.537947 3.385862 2.935049 21 22 23 21 H 0.000000 22 O 2.883962 0.000000 23 O 2.002080 1.294831 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.719246 -1.714879 -1.544097 2 6 0 1.495050 -1.583489 -0.791057 3 1 0 1.515656 -2.467309 -0.154792 4 1 0 2.450739 -1.504116 -1.305262 5 6 0 1.253096 -0.340007 0.057138 6 6 0 -0.092402 -0.401756 0.800078 7 1 0 -0.179979 0.491110 1.416444 8 1 0 -0.076641 -1.252738 1.481596 9 6 0 -1.308540 -0.488655 -0.120802 10 1 0 -1.019929 -0.249379 -1.143514 11 6 0 -2.061956 -1.796812 -0.054413 12 1 0 -2.413022 -1.985742 0.959455 13 1 0 -1.394443 -2.608465 -0.338501 14 1 0 -2.914944 -1.798014 -0.729723 15 6 0 2.389698 -0.134873 1.048487 16 1 0 2.424332 -0.961771 1.757548 17 1 0 2.254298 0.791898 1.600349 18 1 0 3.341531 -0.089123 0.521903 19 8 0 1.235124 0.709639 -0.917216 20 8 0 1.054192 1.971599 -0.289885 21 1 0 0.091385 2.081970 -0.310222 22 8 0 -2.287205 0.544074 0.232387 23 8 0 -1.858099 1.742200 -0.006257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7270683 1.0592698 0.7813038 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 614.1696251941 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 = 614.1529140842 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.002481 0.000243 -0.005877 Ang= 0.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.005967 -0.000347 0.013625 Ang= -1.70 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) = -537.189258111 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -0.000473992 -0.000017818 -0.000297239 2 6 -0.000219833 0.000798800 0.000052789 3 1 -0.000001707 -0.000166680 0.000395357 4 1 0.000371215 0.000058896 -0.000180213 5 6 -0.000299408 0.000108522 0.000723505 6 6 0.000394838 -0.000193729 -0.000378031 7 1 0.000037264 0.000447242 0.000340235 8 1 0.000089831 -0.000326662 0.000198445 9 6 0.000986877 0.000241183 -0.000828186 10 1 0.000265192 -0.000095351 -0.000499622 11 6 0.000086254 0.000837446 0.000362393 12 1 -0.000230536 -0.000170247 0.000437724 13 1 0.000522859 -0.000099248 -0.000199387 14 1 -0.000313915 0.000080149 -0.000230857 15 6 -0.000240052 -0.000180290 0.000276172 16 1 0.000104024 -0.000328039 0.000345028 17 1 -0.000049249 0.000447478 0.000221350 18 1 0.000214854 0.000081223 -0.000261130 19 8 -0.001891579 0.000356964 -0.001326790 20 8 0.003266023 0.000267430 0.001546232 21 1 -0.001540100 -0.002115807 -0.001319594 22 8 -0.001460746 -0.001966464 0.000644987 23 8 0.000381885 0.001935002 -0.000023169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266023 RMS 0.000804911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004793627 RMS 0.000661820 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 Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00323 0.00337 0.00365 0.00494 Eigenvalues --- 0.00605 0.01653 0.02976 0.03659 0.04454 Eigenvalues --- 0.04613 0.04815 0.05323 0.05483 0.05596 Eigenvalues --- 0.05604 0.05662 0.05667 0.05845 0.06135 Eigenvalues --- 0.07451 0.08395 0.08494 0.12570 0.15881 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16440 0.17034 Eigenvalues --- 0.18952 0.19466 0.21078 0.22244 0.25410 Eigenvalues --- 0.27603 0.28260 0.29197 0.29707 0.31276 Eigenvalues --- 0.32553 0.33993 0.34088 0.34106 0.34151 Eigenvalues --- 0.34171 0.34214 0.34232 0.34247 0.34285 Eigenvalues --- 0.34307 0.34405 0.34439 0.34886 0.38266 Eigenvalues --- 0.43696 0.51139 0.61000 RFO step: Lambda=-2.89924946D-04 EMin= 2.70286062D-03 Quartic linear search produced a step of 0.01403. Iteration 1 RMS(Cart)= 0.04356132 RMS(Int)= 0.00058814 Iteration 2 RMS(Cart)= 0.00093288 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 0.00055 0.00000 0.00163 0.00163 2.05978 R2 2.05832 0.00036 0.00000 0.00140 0.00140 2.05973 R3 2.05629 0.00042 0.00000 0.00158 0.00158 2.05787 R4 2.88097 -0.00058 0.00002 0.00144 0.00147 2.88243 R5 2.90682 -0.00078 0.00003 0.00184 0.00187 2.90870 R6 2.87631 0.00040 0.00002 0.00332 0.00334 2.87965 R7 2.70663 -0.00035 0.00000 0.00073 0.00073 2.70736 R8 2.05693 0.00056 0.00000 0.00167 0.00167 2.05859 R9 2.06048 0.00038 0.00000 0.00145 0.00145 2.06193 R10 2.88736 -0.00003 0.00002 0.00299 0.00301 2.89037 R11 2.05840 0.00052 0.00001 0.00175 0.00176 2.06016 R12 2.85550 -0.00058 0.00002 0.00137 0.00139 2.85689 R13 2.77027 0.00085 -0.00002 0.00233 0.00230 2.77258 R14 2.05873 0.00051 0.00000 0.00174 0.00174 2.06048 R15 2.05716 0.00045 0.00000 0.00144 0.00144 2.05860 R16 2.05593 0.00039 0.00000 0.00160 0.00160 2.05753 R17 2.05948 0.00048 0.00000 0.00162 0.00162 2.06110 R18 2.05432 0.00050 0.00000 0.00168 0.00169 2.05601 R19 2.05743 0.00032 0.00000 0.00142 0.00143 2.05886 R20 2.68502 -0.00176 -0.00004 -0.00114 -0.00118 2.68385 R21 1.83176 0.00132 0.00000 0.00264 0.00263 1.83440 R22 2.44688 0.00192 -0.00002 0.00332 0.00330 2.45017 A1 1.89597 0.00016 0.00000 0.00011 0.00010 1.89608 A2 1.88355 0.00008 -0.00001 -0.00028 -0.00029 1.88326 A3 1.94983 -0.00008 0.00001 0.00037 0.00038 1.95021 A4 1.89506 0.00012 -0.00001 -0.00018 -0.00018 1.89488 A5 1.91754 -0.00031 0.00001 -0.00072 -0.00072 1.91683 A6 1.92070 0.00004 0.00000 0.00069 0.00070 1.92139 A7 1.95497 0.00001 0.00003 0.00103 0.00106 1.95603 A8 1.93240 0.00034 -0.00001 0.00107 0.00106 1.93346 A9 1.79389 -0.00048 0.00001 -0.00183 -0.00182 1.79207 A10 1.92199 -0.00030 -0.00001 -0.00023 -0.00025 1.92174 A11 1.92518 0.00010 -0.00003 -0.00160 -0.00163 1.92354 A12 1.93230 0.00034 0.00000 0.00152 0.00152 1.93382 A13 1.88698 0.00048 -0.00004 0.00042 0.00038 1.88736 A14 1.89713 -0.00022 0.00003 -0.00108 -0.00105 1.89608 A15 1.99041 -0.00058 0.00002 0.00014 0.00017 1.99057 A16 1.86234 -0.00008 -0.00001 -0.00030 -0.00031 1.86202 A17 1.90064 -0.00004 -0.00003 -0.00019 -0.00022 1.90042 A18 1.92179 0.00047 0.00003 0.00097 0.00100 1.92279 A19 1.92036 -0.00002 -0.00002 0.00068 0.00066 1.92102 A20 2.00381 -0.00024 0.00002 -0.00175 -0.00174 2.00208 A21 1.92420 0.00054 -0.00001 0.00202 0.00200 1.92620 A22 1.94285 0.00012 -0.00001 -0.00103 -0.00103 1.94182 A23 1.82176 0.00035 -0.00003 0.00311 0.00309 1.82485 A24 1.84048 -0.00071 0.00004 -0.00261 -0.00257 1.83791 A25 1.93018 0.00026 0.00000 0.00130 0.00130 1.93147 A26 1.90527 -0.00052 0.00001 -0.00101 -0.00100 1.90427 A27 1.94400 -0.00005 0.00001 0.00029 0.00030 1.94430 A28 1.88721 0.00014 -0.00001 -0.00001 -0.00001 1.88719 A29 1.90162 -0.00005 -0.00001 -0.00045 -0.00046 1.90116 A30 1.89436 0.00023 -0.00001 -0.00014 -0.00015 1.89421 A31 1.92328 0.00020 0.00000 0.00140 0.00140 1.92468 A32 1.93106 -0.00002 0.00001 0.00039 0.00039 1.93146 A33 1.92142 -0.00020 0.00001 -0.00036 -0.00035 1.92107 A34 1.89707 -0.00004 -0.00001 -0.00040 -0.00041 1.89666 A35 1.89524 0.00003 -0.00001 -0.00027 -0.00028 1.89496 A36 1.89504 0.00004 -0.00001 -0.00080 -0.00080 1.89424 A37 1.93065 -0.00243 0.00005 -0.00473 -0.00468 1.92597 A38 1.79092 -0.00479 0.00008 -0.01303 -0.01295 1.77797 A39 1.96732 0.00094 0.00002 0.00479 0.00481 1.97213 D1 1.04452 -0.00007 0.00006 -0.00086 -0.00080 1.04372 D2 -3.08595 -0.00021 0.00006 0.00036 0.00042 -3.08553 D3 -1.02183 0.00008 0.00007 0.00161 0.00168 -1.02016 D4 -1.06096 -0.00001 0.00005 -0.00075 -0.00069 -1.06166 D5 1.09176 -0.00015 0.00005 0.00047 0.00053 1.09228 D6 -3.12731 0.00014 0.00006 0.00172 0.00178 -3.12553 D7 3.13648 0.00001 0.00005 -0.00051 -0.00046 3.13602 D8 -0.99399 -0.00013 0.00005 0.00071 0.00077 -0.99322 D9 1.07013 0.00016 0.00006 0.00196 0.00202 1.07215 D10 3.09868 0.00008 -0.00029 -0.02025 -0.02054 3.07815 D11 1.08340 0.00004 -0.00027 -0.01955 -0.01982 1.06359 D12 -1.06789 -0.00001 -0.00035 -0.02009 -0.02044 -1.08833 D13 0.94011 -0.00015 -0.00029 -0.02219 -0.02248 0.91763 D14 -1.07517 -0.00019 -0.00027 -0.02149 -0.02176 -1.09693 D15 3.05672 -0.00023 -0.00035 -0.02203 -0.02238 3.03434 D16 -1.19778 -0.00044 -0.00027 -0.02286 -0.02314 -1.22092 D17 3.07012 -0.00048 -0.00025 -0.02216 -0.02242 3.04771 D18 0.91883 -0.00053 -0.00033 -0.02270 -0.02304 0.89579 D19 -1.11796 -0.00005 0.00002 0.00121 0.00123 -1.11673 D20 3.06677 -0.00012 0.00002 0.00055 0.00058 3.06735 D21 0.97205 -0.00002 0.00002 0.00153 0.00155 0.97360 D22 1.05368 -0.00001 0.00004 0.00311 0.00316 1.05683 D23 -1.04478 -0.00008 0.00005 0.00246 0.00251 -1.04227 D24 -3.13950 0.00002 0.00004 0.00344 0.00348 -3.13602 D25 -3.09582 0.00014 0.00001 0.00195 0.00195 -3.09387 D26 1.08892 0.00007 0.00001 0.00129 0.00130 1.09022 D27 -1.00581 0.00017 0.00001 0.00227 0.00227 -1.00353 D28 -3.11272 -0.00039 -0.00021 -0.00380 -0.00400 -3.11673 D29 1.08330 -0.00018 -0.00024 -0.00323 -0.00347 1.07983 D30 -1.04853 -0.00010 -0.00021 -0.00286 -0.00308 -1.05160 D31 -0.23918 -0.00019 0.00004 -0.05227 -0.05223 -0.29142 D32 1.96862 -0.00024 0.00002 -0.05449 -0.05446 1.91416 D33 -2.23926 -0.00092 0.00009 -0.05758 -0.05749 -2.29675 D34 1.86983 0.00000 -0.00003 -0.05177 -0.05180 1.81803 D35 -2.20555 -0.00004 -0.00004 -0.05399 -0.05403 -2.25957 D36 -0.13024 -0.00072 0.00002 -0.05707 -0.05706 -0.18729 D37 -2.37704 0.00015 -0.00005 -0.05169 -0.05174 -2.42878 D38 -0.16923 0.00011 -0.00006 -0.05391 -0.05397 -0.22320 D39 1.90607 -0.00057 0.00000 -0.05700 -0.05700 1.84908 D40 1.02358 0.00002 0.00003 -0.00024 -0.00021 1.02337 D41 -1.05068 0.00001 0.00003 -0.00039 -0.00036 -1.05103 D42 3.14093 0.00010 0.00002 0.00027 0.00029 3.14122 D43 -3.06341 -0.00010 0.00001 -0.00161 -0.00160 -3.06501 D44 1.14552 -0.00011 0.00001 -0.00176 -0.00175 1.14377 D45 -0.94606 -0.00002 0.00000 -0.00110 -0.00110 -0.94716 D46 -1.09801 -0.00002 0.00000 0.00015 0.00015 -1.09786 D47 3.11092 -0.00003 0.00000 0.00001 0.00000 3.11093 D48 1.01934 0.00007 -0.00001 0.00066 0.00065 1.02000 D49 1.16831 0.00013 -0.00020 -0.00095 -0.00115 1.16717 D50 -0.89339 -0.00031 -0.00016 -0.00446 -0.00462 -0.89802 D51 -2.94244 -0.00029 -0.00016 -0.00356 -0.00372 -2.94616 D52 -1.60725 -0.00018 -0.00004 0.02264 0.02261 -1.58465 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.202611 0.001800 NO RMS Displacement 0.043658 0.001200 NO Predicted change in Energy=-1.496871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.709937 -1.749889 -1.526039 2 6 0 1.490499 -1.606946 -0.778798 3 1 0 1.513984 -2.480997 -0.128032 4 1 0 2.444083 -1.536940 -1.299995 5 6 0 1.253949 -0.349712 0.051865 6 6 0 -0.088432 -0.397152 0.803494 7 1 0 -0.162022 0.495946 1.422904 8 1 0 -0.077208 -1.250177 1.483775 9 6 0 -1.312607 -0.467838 -0.110745 10 1 0 -1.038817 -0.178380 -1.125522 11 6 0 -2.036785 -1.794819 -0.095773 12 1 0 -2.373863 -2.037876 0.912285 13 1 0 -1.353421 -2.577687 -0.422650 14 1 0 -2.896984 -1.785520 -0.763190 15 6 0 2.397158 -0.128134 1.034759 16 1 0 2.437948 -0.944170 1.757266 17 1 0 2.264355 0.807735 1.573499 18 1 0 3.346422 -0.089016 0.501486 19 8 0 1.229151 0.682994 -0.940835 20 8 0 1.046888 1.951742 -0.329186 21 1 0 0.080036 2.038234 -0.333073 22 8 0 -2.313284 0.524085 0.298359 23 8 0 -1.919160 1.745855 0.116553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089990 0.000000 3 H 1.770716 1.089960 0.000000 4 H 1.761734 1.088976 1.769132 0.000000 5 C 2.178583 1.525318 2.154613 2.157187 0.000000 6 C 2.809629 2.541707 2.788887 3.483880 1.539215 7 H 3.807933 3.464170 3.751878 4.282358 2.144728 8 H 3.150918 2.775649 2.577737 3.766764 2.152482 9 C 2.781617 3.098591 3.470263 4.082893 2.574413 10 H 2.384993 2.925484 3.579640 3.742554 2.583093 11 C 3.097121 3.597715 3.616606 4.647024 3.597090 12 H 3.941850 4.240137 4.048947 5.325197 4.092828 13 H 2.481967 3.026064 2.884122 4.034095 3.462284 14 H 3.686880 4.391144 4.510405 5.373728 4.467226 15 C 3.469077 2.509563 2.769124 2.727273 1.523846 16 H 3.796748 2.787212 2.601902 3.114203 2.159543 17 H 4.308688 3.458734 3.778098 3.713055 2.162401 18 H 3.717581 2.718030 3.078262 2.481136 2.156053 19 O 2.555576 2.310494 3.279119 2.556005 1.432673 20 O 3.904877 3.614305 4.461818 3.881434 2.341958 21 H 4.021171 3.933880 4.745703 4.393805 2.688593 22 O 4.199910 4.491139 4.884701 5.425412 3.680955 23 O 4.672310 4.865049 5.450925 5.641032 3.803184 6 7 8 9 10 6 C 0.000000 7 H 1.089361 0.000000 8 H 1.091128 1.749241 0.000000 9 C 1.529520 2.145880 2.163506 0.000000 10 H 2.161526 2.778122 2.980247 1.090192 0.000000 11 C 2.560905 3.326969 2.575179 1.511800 2.160833 12 H 2.815494 3.401945 2.494333 2.153573 3.064756 13 H 2.803277 3.777926 2.650558 2.133170 2.519856 14 H 3.502861 4.179009 3.645077 2.161533 2.483338 15 C 2.510779 2.662618 2.753739 3.897426 4.058973 16 H 2.755269 2.990916 2.548420 4.216991 4.580916 17 H 2.753229 2.450959 3.118649 4.154326 4.378137 18 H 3.461846 3.674285 3.746255 4.714327 4.678190 19 O 2.438324 2.749112 3.364886 2.911013 2.433055 20 O 2.844155 2.578880 3.847428 3.386635 3.085731 21 H 2.692817 2.349616 3.760227 2.875635 2.606374 22 O 2.460448 2.427616 3.090834 1.467185 2.035967 23 O 2.901022 2.521182 3.773366 2.306514 2.453658 11 12 13 14 15 11 C 0.000000 12 H 1.090357 0.000000 13 H 1.089366 1.764866 0.000000 14 H 1.088796 1.773290 1.768074 0.000000 15 C 4.869886 5.140502 4.710753 5.831595 0.000000 16 H 4.917376 5.006367 4.668500 5.960040 1.090685 17 H 5.297128 5.481585 5.341723 6.230933 1.087993 18 H 5.678503 6.057101 5.397781 6.592242 1.089501 19 O 4.185694 4.880461 4.191686 4.811457 2.434161 20 O 4.858008 5.399985 5.126982 5.450653 2.830099 21 H 4.385150 4.918049 4.834206 4.865054 3.454441 22 O 2.368356 2.635189 3.325986 2.608040 4.812061 23 O 3.548985 3.893144 4.393611 3.768382 4.794323 16 17 18 19 20 16 H 0.000000 17 H 1.770050 0.000000 18 H 1.770197 1.767553 0.000000 19 O 3.374700 2.721964 2.675654 0.000000 20 O 3.830749 2.532033 3.184740 1.420231 0.000000 21 H 4.338663 3.149665 3.986346 1.877902 0.970720 22 O 5.182508 4.760380 5.696439 3.756288 3.704426 23 O 5.377040 4.528196 5.589390 3.487063 3.006411 21 22 23 21 H 0.000000 22 O 2.901608 0.000000 23 O 2.069887 1.296576 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.776479 -1.762114 -1.482625 2 6 0 1.542386 -1.585485 -0.727464 3 1 0 1.574436 -2.443809 -0.056444 4 1 0 2.502096 -1.506881 -1.236037 5 6 0 1.266703 -0.315062 0.070419 6 6 0 -0.085657 -0.374223 0.803090 7 1 0 -0.187524 0.530940 1.400594 8 1 0 -0.066756 -1.211124 1.502948 9 6 0 -1.294011 -0.491956 -0.127205 10 1 0 -1.010992 -0.219832 -1.144244 11 6 0 -1.990123 -1.833504 -0.092310 12 1 0 -2.337288 -2.060763 0.916009 13 1 0 -1.285470 -2.608741 -0.390953 14 1 0 -2.840073 -1.857860 -0.772361 15 6 0 2.389885 -0.046689 1.064673 16 1 0 2.436917 -0.845023 1.806323 17 1 0 2.229149 0.898118 1.579679 18 1 0 3.346115 0.000676 0.544677 19 8 0 1.235190 0.694036 -0.946085 20 8 0 1.016864 1.972155 -0.366599 21 1 0 0.048571 2.037748 -0.386718 22 8 0 -2.321540 0.487288 0.244139 23 8 0 -1.950608 1.712793 0.040038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7298719 1.0471679 0.7776698 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 613.1854170208 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 = 613.1686268235 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-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.007592 0.001429 -0.011953 Ang= 1.63 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) = -537.189269957 A.U. after 16 cycles NFock= 16 Conv=0.40D-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 -0.000143083 0.000272089 0.000117945 2 6 -0.000088244 0.000498714 0.000130243 3 1 -0.000050182 0.000163871 0.000015365 4 1 -0.000073382 0.000095653 0.000144730 5 6 -0.000231404 -0.000491624 0.000291349 6 6 -0.000015165 -0.000033963 -0.000082726 7 1 -0.000005497 0.000102225 -0.000192536 8 1 -0.000095882 0.000057344 -0.000086219 9 6 0.000894733 0.000270823 -0.000456819 10 1 0.000334118 -0.000249893 -0.000004624 11 6 -0.000008027 0.000418538 0.000209311 12 1 0.000028792 0.000104199 -0.000118561 13 1 0.000017241 0.000201185 0.000051972 14 1 0.000152929 0.000126938 0.000081294 15 6 -0.000351328 -0.000066121 -0.000094141 16 1 -0.000090859 0.000045590 -0.000118718 17 1 -0.000067894 -0.000063787 -0.000124615 18 1 -0.000212444 -0.000024987 -0.000066853 19 8 -0.000021481 -0.000635979 -0.000656707 20 8 -0.000825516 0.000024846 0.000622041 21 1 0.000085993 0.000664430 0.000018712 22 8 -0.001046287 -0.001119181 0.000973415 23 8 0.001812868 -0.000360909 -0.000653858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812868 RMS 0.000420884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741773 RMS 0.000672125 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 3 2 4 6 5 7 8 DE= -1.18D-05 DEPred=-1.50D-04 R= 7.91D-02 Trust test= 7.91D-02 RLast= 1.79D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00299 0.00333 0.00349 0.00492 0.00556 Eigenvalues --- 0.00680 0.01657 0.03041 0.03656 0.04520 Eigenvalues --- 0.04621 0.04860 0.05453 0.05502 0.05589 Eigenvalues --- 0.05595 0.05658 0.05671 0.05847 0.06156 Eigenvalues --- 0.07526 0.08492 0.08745 0.12615 0.15794 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16088 0.16467 0.17072 Eigenvalues --- 0.18897 0.19654 0.22067 0.23464 0.26736 Eigenvalues --- 0.28029 0.28661 0.29377 0.29997 0.31876 Eigenvalues --- 0.32774 0.34031 0.34084 0.34143 0.34154 Eigenvalues --- 0.34177 0.34222 0.34247 0.34286 0.34296 Eigenvalues --- 0.34395 0.34434 0.34628 0.38114 0.42313 Eigenvalues --- 0.47682 0.50759 0.61262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.27967303D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52774 0.47226 Iteration 1 RMS(Cart)= 0.02560613 RMS(Int)= 0.00022382 Iteration 2 RMS(Cart)= 0.00033053 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 -0.00001 -0.00077 0.00073 -0.00003 2.05975 R2 2.05973 -0.00012 -0.00066 0.00044 -0.00023 2.05950 R3 2.05787 -0.00013 -0.00075 0.00046 -0.00028 2.05758 R4 2.88243 -0.00113 -0.00069 -0.00179 -0.00249 2.87995 R5 2.90870 -0.00193 -0.00088 -0.00286 -0.00374 2.90495 R6 2.87965 -0.00082 -0.00158 -0.00036 -0.00194 2.87771 R7 2.70736 0.00006 -0.00034 0.00021 -0.00014 2.70722 R8 2.05859 -0.00003 -0.00079 0.00066 -0.00013 2.05847 R9 2.06193 -0.00010 -0.00068 0.00047 -0.00021 2.06172 R10 2.89037 -0.00177 -0.00142 -0.00148 -0.00290 2.88747 R11 2.06016 0.00002 -0.00083 0.00059 -0.00024 2.05992 R12 2.85689 -0.00084 -0.00066 -0.00142 -0.00207 2.85481 R13 2.77258 -0.00143 -0.00109 0.00072 -0.00037 2.77221 R14 2.06048 -0.00014 -0.00082 0.00054 -0.00028 2.06019 R15 2.05860 -0.00015 -0.00068 0.00052 -0.00016 2.05844 R16 2.05753 -0.00017 -0.00075 0.00041 -0.00035 2.05718 R17 2.06110 -0.00012 -0.00076 0.00057 -0.00020 2.06090 R18 2.05601 -0.00011 -0.00080 0.00056 -0.00023 2.05577 R19 2.05886 -0.00015 -0.00067 0.00034 -0.00033 2.05853 R20 2.68385 0.00099 0.00056 0.00086 0.00141 2.68526 R21 1.83440 -0.00003 -0.00124 0.00138 0.00014 1.83453 R22 2.45017 0.00030 -0.00156 0.00220 0.00065 2.45082 A1 1.89608 0.00022 -0.00005 0.00052 0.00047 1.89655 A2 1.88326 0.00025 0.00014 0.00096 0.00110 1.88436 A3 1.95021 -0.00043 -0.00018 -0.00114 -0.00132 1.94889 A4 1.89488 0.00012 0.00009 0.00057 0.00066 1.89554 A5 1.91683 -0.00006 0.00034 -0.00087 -0.00053 1.91629 A6 1.92139 -0.00008 -0.00033 0.00004 -0.00029 1.92111 A7 1.95603 0.00013 -0.00050 -0.00073 -0.00123 1.95480 A8 1.93346 0.00006 -0.00050 0.00208 0.00158 1.93505 A9 1.79207 0.00005 0.00086 -0.00169 -0.00083 1.79125 A10 1.92174 0.00002 0.00012 0.00041 0.00052 1.92227 A11 1.92354 -0.00048 0.00077 -0.00144 -0.00067 1.92288 A12 1.93382 0.00022 -0.00072 0.00125 0.00053 1.93435 A13 1.88736 0.00011 -0.00018 0.00066 0.00048 1.88784 A14 1.89608 0.00116 0.00050 0.00094 0.00143 1.89751 A15 1.99057 -0.00201 -0.00008 -0.00420 -0.00428 1.98630 A16 1.86202 -0.00023 0.00015 0.00126 0.00141 1.86343 A17 1.90042 0.00066 0.00010 0.00094 0.00104 1.90147 A18 1.92279 0.00042 -0.00047 0.00074 0.00027 1.92306 A19 1.92102 -0.00017 -0.00031 0.00047 0.00016 1.92118 A20 2.00208 0.00068 0.00082 -0.00069 0.00013 2.00221 A21 1.92620 -0.00118 -0.00095 -0.00090 -0.00184 1.92436 A22 1.94182 -0.00014 0.00049 0.00060 0.00109 1.94291 A23 1.82485 0.00019 -0.00146 0.00300 0.00154 1.82639 A24 1.83791 0.00058 0.00121 -0.00227 -0.00106 1.83686 A25 1.93147 -0.00003 -0.00061 0.00074 0.00013 1.93160 A26 1.90427 -0.00016 0.00047 -0.00162 -0.00115 1.90312 A27 1.94430 -0.00015 -0.00014 -0.00050 -0.00064 1.94366 A28 1.88719 0.00011 0.00001 0.00062 0.00063 1.88782 A29 1.90116 0.00008 0.00022 0.00024 0.00046 1.90161 A30 1.89421 0.00015 0.00007 0.00055 0.00062 1.89483 A31 1.92468 -0.00008 -0.00066 0.00047 -0.00019 1.92449 A32 1.93146 -0.00010 -0.00019 -0.00039 -0.00058 1.93088 A33 1.92107 -0.00019 0.00017 -0.00098 -0.00082 1.92025 A34 1.89666 0.00011 0.00019 0.00046 0.00065 1.89731 A35 1.89496 0.00014 0.00013 0.00042 0.00055 1.89551 A36 1.89424 0.00013 0.00038 0.00005 0.00043 1.89467 A37 1.92597 -0.00070 0.00221 -0.00546 -0.00325 1.92271 A38 1.77797 0.00112 0.00612 -0.00914 -0.00302 1.77495 A39 1.97213 -0.00474 -0.00227 -0.00396 -0.00623 1.96590 D1 1.04372 -0.00021 0.00038 -0.00315 -0.00277 1.04095 D2 -3.08553 -0.00005 -0.00020 -0.00161 -0.00181 -3.08734 D3 -1.02016 0.00027 -0.00079 -0.00013 -0.00092 -1.02108 D4 -1.06166 -0.00017 0.00033 -0.00246 -0.00213 -1.06379 D5 1.09228 0.00000 -0.00025 -0.00093 -0.00118 1.09111 D6 -3.12553 0.00031 -0.00084 0.00055 -0.00029 -3.12582 D7 3.13602 -0.00022 0.00022 -0.00265 -0.00243 3.13359 D8 -0.99322 -0.00006 -0.00036 -0.00111 -0.00148 -0.99470 D9 1.07215 0.00025 -0.00095 0.00037 -0.00059 1.07156 D10 3.07815 0.00048 0.00970 0.00900 0.01869 3.09684 D11 1.06359 0.00009 0.00936 0.00667 0.01603 1.07962 D12 -1.08833 0.00008 0.00965 0.00792 0.01758 -1.07075 D13 0.91763 0.00029 0.01062 0.00652 0.01714 0.93477 D14 -1.09693 -0.00010 0.01028 0.00420 0.01447 -1.08245 D15 3.03434 -0.00011 0.01057 0.00545 0.01602 3.05036 D16 -1.22092 0.00033 0.01093 0.00564 0.01657 -1.20435 D17 3.04771 -0.00006 0.01059 0.00332 0.01390 3.06161 D18 0.89579 -0.00007 0.01088 0.00457 0.01545 0.91124 D19 -1.11673 0.00000 -0.00058 -0.00043 -0.00101 -1.11774 D20 3.06735 -0.00002 -0.00027 -0.00106 -0.00133 3.06602 D21 0.97360 0.00000 -0.00073 -0.00023 -0.00096 0.97264 D22 1.05683 0.00023 -0.00149 0.00040 -0.00109 1.05574 D23 -1.04227 0.00021 -0.00118 -0.00023 -0.00141 -1.04368 D24 -3.13602 0.00023 -0.00164 0.00060 -0.00104 -3.13706 D25 -3.09387 -0.00022 -0.00092 -0.00030 -0.00122 -3.09509 D26 1.09022 -0.00025 -0.00062 -0.00093 -0.00154 1.08867 D27 -1.00353 -0.00023 -0.00107 -0.00010 -0.00118 -1.00471 D28 -3.11673 -0.00030 0.00189 -0.00215 -0.00026 -3.11699 D29 1.07983 -0.00026 0.00164 0.00030 0.00194 1.08176 D30 -1.05160 -0.00010 0.00145 -0.00008 0.00137 -1.05023 D31 -0.29142 0.00047 0.02467 0.00438 0.02905 -0.26237 D32 1.91416 0.00067 0.02572 0.00504 0.03076 1.94492 D33 -2.29675 0.00102 0.02715 0.00099 0.02814 -2.26860 D34 1.81803 -0.00026 0.02446 0.00311 0.02757 1.84561 D35 -2.25957 -0.00006 0.02551 0.00377 0.02928 -2.23029 D36 -0.18729 0.00029 0.02695 -0.00028 0.02667 -0.16062 D37 -2.42878 0.00008 0.02443 0.00560 0.03003 -2.39875 D38 -0.22320 0.00028 0.02549 0.00626 0.03175 -0.19146 D39 1.84908 0.00063 0.02692 0.00221 0.02913 1.87821 D40 1.02337 -0.00026 0.00010 -0.00136 -0.00126 1.02211 D41 -1.05103 -0.00028 0.00017 -0.00156 -0.00139 -1.05242 D42 3.14122 -0.00027 -0.00014 -0.00088 -0.00102 3.14020 D43 -3.06501 -0.00007 0.00076 -0.00077 -0.00001 -3.06502 D44 1.14377 -0.00009 0.00082 -0.00097 -0.00015 1.14363 D45 -0.94716 -0.00008 0.00052 -0.00030 0.00022 -0.94693 D46 -1.09786 0.00040 -0.00007 0.00179 0.00172 -1.09614 D47 3.11093 0.00038 0.00000 0.00159 0.00159 3.11251 D48 1.02000 0.00039 -0.00031 0.00227 0.00196 1.02195 D49 1.16717 -0.00047 0.00054 -0.00042 0.00012 1.16728 D50 -0.89802 0.00021 0.00218 -0.00221 -0.00002 -0.89804 D51 -2.94616 0.00004 0.00176 -0.00323 -0.00147 -2.94763 D52 -1.58465 -0.00050 -0.01068 -0.02341 -0.03409 -1.61873 Item Value Threshold Converged? Maximum Force 0.004742 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.117031 0.001800 NO RMS Displacement 0.025588 0.001200 NO Predicted change in Energy=-9.681704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.703963 -1.721079 -1.540517 2 6 0 1.486954 -1.589378 -0.793778 3 1 0 1.511283 -2.471757 -0.154584 4 1 0 2.439354 -1.512190 -1.315811 5 6 0 1.252585 -0.344538 0.053586 6 6 0 -0.088399 -0.402043 0.802951 7 1 0 -0.170763 0.491314 1.420764 8 1 0 -0.073055 -1.254852 1.483244 9 6 0 -1.305896 -0.483166 -0.116756 10 1 0 -1.022902 -0.220625 -1.136181 11 6 0 -2.043538 -1.800830 -0.073550 12 1 0 -2.388819 -2.015626 0.937982 13 1 0 -1.365802 -2.597629 -0.377392 14 1 0 -2.899399 -1.798432 -0.746286 15 6 0 2.395050 -0.135752 1.038555 16 1 0 2.435171 -0.960594 1.750868 17 1 0 2.262348 0.793692 1.588085 18 1 0 3.343799 -0.090698 0.505191 19 8 0 1.226839 0.700752 -0.925725 20 8 0 1.045675 1.960211 -0.293174 21 1 0 0.080417 2.058986 -0.324165 22 8 0 -2.298675 0.527331 0.264479 23 8 0 -1.884364 1.738241 0.054623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089973 0.000000 3 H 1.770902 1.089841 0.000000 4 H 1.762302 1.088826 1.769331 0.000000 5 C 2.176469 1.524002 2.152980 2.155709 0.000000 6 C 2.803486 2.537921 2.785601 3.480102 1.537235 7 H 3.798554 3.461430 3.753771 4.279671 2.143302 8 H 3.156621 2.780353 2.583306 3.770031 2.151724 9 C 2.756639 3.079298 3.448540 4.064914 2.567890 10 H 2.323126 2.879254 3.528913 3.699679 2.570748 11 C 3.115624 3.609406 3.618489 4.660777 3.605742 12 H 3.974294 4.266414 4.075850 5.352035 4.102988 13 H 2.530836 3.054205 2.888444 4.066697 3.481108 14 H 3.690665 4.391589 4.500844 5.376670 4.471306 15 C 3.467658 2.509006 2.767950 2.727561 1.522820 16 H 3.795871 2.787420 2.601525 3.115894 2.158426 17 H 4.305901 3.457387 3.776791 3.712281 2.160989 18 H 3.716423 2.716843 3.076176 2.480868 2.154427 19 O 2.552770 2.308628 3.277252 2.553326 1.432600 20 O 3.901862 3.611774 4.458513 3.878878 2.339855 21 H 4.019603 3.938202 4.754342 4.393318 2.700666 22 O 4.162835 4.464454 4.866819 5.394987 3.662797 23 O 4.605519 4.812340 5.412788 5.580137 3.765424 6 7 8 9 10 6 C 0.000000 7 H 1.089295 0.000000 8 H 1.091017 1.750013 0.000000 9 C 1.527986 2.145252 2.162266 0.000000 10 H 2.160194 2.787645 2.972073 1.090064 0.000000 11 C 2.558794 3.315748 2.569923 1.510702 2.160539 12 H 2.813150 3.381952 2.497769 2.152586 3.064295 13 H 2.800994 3.768694 2.633669 2.131308 2.518629 14 H 3.500251 4.169472 3.640674 2.159973 2.482485 15 C 2.508772 2.668837 2.746211 3.892614 4.052046 16 H 2.752986 3.001317 2.539569 4.208508 4.565181 17 H 2.751768 2.457531 3.108316 4.155624 4.386722 18 H 3.459130 3.678201 3.739884 4.707496 4.666805 19 O 2.436047 2.739191 3.364111 2.910471 2.440198 20 O 2.840397 2.564169 3.839771 3.395747 3.121813 21 H 2.712111 2.359123 3.777804 2.903002 2.659569 22 O 2.457440 2.422045 3.100798 1.466988 2.036880 23 O 2.892456 2.521427 3.778942 2.301879 2.448936 11 12 13 14 15 11 C 0.000000 12 H 1.090208 0.000000 13 H 1.089281 1.765078 0.000000 14 H 1.088613 1.773308 1.768253 0.000000 15 C 4.869325 5.140957 4.712723 5.829353 0.000000 16 H 4.908496 5.004473 4.653684 5.949403 1.090580 17 H 5.294641 5.472500 5.341126 6.229930 1.087868 18 H 5.681803 6.062636 5.407772 6.592426 1.089327 19 O 4.204697 4.891328 4.231049 4.827418 2.433691 20 O 4.872053 5.396181 5.157152 5.467752 2.826194 21 H 4.412728 4.928752 4.876315 4.892562 3.468631 22 O 2.366367 2.632178 3.323797 2.606087 4.803117 23 O 3.544967 3.889256 4.388088 3.765609 4.774239 16 17 18 19 20 16 H 0.000000 17 H 1.770279 0.000000 18 H 1.770321 1.767581 0.000000 19 O 3.374061 2.720323 2.674964 0.000000 20 O 3.826214 2.525905 3.181979 1.420978 0.000000 21 H 4.355283 3.165200 3.994826 1.876421 0.970793 22 O 5.180017 4.756660 5.681322 3.725039 3.680869 23 O 5.368365 4.520940 5.557133 3.423018 2.958946 21 22 23 21 H 0.000000 22 O 2.890077 0.000000 23 O 2.026505 1.296918 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.731321 -1.731719 -1.515685 2 6 0 1.507971 -1.583349 -0.765457 3 1 0 1.534703 -2.456454 -0.113747 4 1 0 2.463395 -1.505941 -1.281902 5 6 0 1.257889 -0.328643 0.062644 6 6 0 -0.087854 -0.386263 0.803418 7 1 0 -0.181568 0.514992 1.408002 8 1 0 -0.070629 -1.229296 1.495745 9 6 0 -1.298163 -0.489934 -0.123483 10 1 0 -1.010053 -0.239483 -1.144515 11 6 0 -2.025747 -1.812671 -0.066846 12 1 0 -2.376460 -2.015987 0.945190 13 1 0 -1.339666 -2.608254 -0.354724 14 1 0 -2.876836 -1.826498 -0.745473 15 6 0 2.391709 -0.097006 1.052482 16 1 0 2.433266 -0.911431 1.776602 17 1 0 2.247860 0.838974 1.587932 18 1 0 3.343814 -0.051916 0.525134 19 8 0 1.230863 0.702569 -0.931446 20 8 0 1.035384 1.969301 -0.317968 21 1 0 0.069624 2.059973 -0.357046 22 8 0 -2.301490 0.517907 0.236583 23 8 0 -1.895207 1.729001 0.012575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7309842 1.0569306 0.7817193 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 614.1972753142 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 = 614.1805112308 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-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.004094 -0.001287 0.006732 Ang= -0.91 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) = -537.189366368 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 0.000051779 0.000016144 0.000037444 2 6 0.000059069 0.000043255 0.000120690 3 1 0.000005440 0.000004866 -0.000018014 4 1 -0.000035850 -0.000005340 0.000029845 5 6 -0.000091469 -0.000232411 0.000064400 6 6 0.000005542 -0.000083744 0.000062892 7 1 0.000054970 -0.000052476 -0.000068677 8 1 -0.000036172 0.000025048 -0.000054950 9 6 -0.000051240 0.000156279 0.000030681 10 1 -0.000042811 0.000046219 0.000083080 11 6 0.000018988 0.000019200 0.000015215 12 1 0.000011960 0.000022360 -0.000050459 13 1 0.000024527 0.000019360 -0.000011485 14 1 0.000026111 0.000004738 0.000023716 15 6 -0.000040670 -0.000001246 -0.000065954 16 1 -0.000027470 0.000023389 -0.000069452 17 1 -0.000024225 -0.000040656 -0.000030254 18 1 -0.000022897 0.000010682 -0.000001274 19 8 0.000061633 -0.000072250 -0.000040014 20 8 -0.000288624 0.000198105 -0.000101184 21 1 0.000145993 0.000042508 0.000126851 22 8 0.000034901 -0.000286264 0.000004975 23 8 0.000160516 0.000142235 -0.000088071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288624 RMS 0.000085185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291976 RMS 0.000083174 Search for a local minimum. Step number 9 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 3 2 4 6 5 7 8 9 DE= -9.64D-05 DEPred=-9.68D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.0607D-01 3.2058D-01 Trust test= 9.96D-01 RLast= 1.07D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00303 0.00335 0.00359 0.00493 0.00565 Eigenvalues --- 0.00739 0.01796 0.03166 0.03645 0.04531 Eigenvalues --- 0.04677 0.04859 0.05407 0.05494 0.05592 Eigenvalues --- 0.05601 0.05664 0.05673 0.05854 0.06247 Eigenvalues --- 0.07585 0.08449 0.08661 0.12568 0.15819 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16069 0.16489 0.17319 Eigenvalues --- 0.19087 0.19593 0.21980 0.23001 0.27212 Eigenvalues --- 0.28101 0.28692 0.29299 0.30017 0.31821 Eigenvalues --- 0.33024 0.34032 0.34090 0.34140 0.34160 Eigenvalues --- 0.34178 0.34223 0.34245 0.34285 0.34305 Eigenvalues --- 0.34400 0.34435 0.34628 0.38068 0.41514 Eigenvalues --- 0.44065 0.51294 0.60651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.75278128D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90179 0.04149 0.05671 Iteration 1 RMS(Cart)= 0.00613151 RMS(Int)= 0.00001430 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 -0.00006 -0.00009 -0.00003 -0.00012 2.05963 R2 2.05950 -0.00001 -0.00006 0.00004 -0.00002 2.05948 R3 2.05758 -0.00005 -0.00006 -0.00005 -0.00011 2.05747 R4 2.87995 -0.00013 0.00016 -0.00076 -0.00060 2.87934 R5 2.90495 -0.00020 0.00026 -0.00092 -0.00066 2.90429 R6 2.87771 -0.00020 0.00000 -0.00071 -0.00071 2.87700 R7 2.70722 0.00014 -0.00003 0.00051 0.00048 2.70771 R8 2.05847 -0.00009 -0.00008 -0.00012 -0.00020 2.05827 R9 2.06172 -0.00005 -0.00006 -0.00008 -0.00014 2.06158 R10 2.88747 -0.00016 0.00011 -0.00064 -0.00053 2.88695 R11 2.05992 -0.00008 -0.00008 -0.00010 -0.00018 2.05975 R12 2.85481 -0.00010 0.00013 -0.00058 -0.00045 2.85436 R13 2.77221 -0.00025 -0.00009 -0.00050 -0.00059 2.77162 R14 2.06019 -0.00005 -0.00007 -0.00006 -0.00013 2.06007 R15 2.05844 0.00000 -0.00007 0.00010 0.00003 2.05847 R16 2.05718 -0.00004 -0.00006 -0.00003 -0.00009 2.05709 R17 2.06090 -0.00006 -0.00007 -0.00007 -0.00014 2.06076 R18 2.05577 -0.00005 -0.00007 -0.00003 -0.00011 2.05567 R19 2.05853 -0.00002 -0.00005 0.00000 -0.00005 2.05848 R20 2.68526 0.00024 -0.00007 0.00086 0.00079 2.68605 R21 1.83453 -0.00014 -0.00016 0.00007 -0.00009 1.83444 R22 2.45082 0.00020 -0.00025 0.00059 0.00034 2.45116 A1 1.89655 0.00000 -0.00005 0.00014 0.00009 1.89664 A2 1.88436 0.00000 -0.00009 0.00017 0.00008 1.88444 A3 1.94889 0.00000 0.00011 -0.00031 -0.00020 1.94869 A4 1.89554 -0.00001 -0.00005 0.00004 -0.00001 1.89553 A5 1.91629 0.00002 0.00009 0.00003 0.00012 1.91642 A6 1.92111 -0.00001 -0.00001 -0.00006 -0.00008 1.92103 A7 1.95480 0.00009 0.00006 -0.00010 -0.00003 1.95477 A8 1.93505 -0.00012 -0.00022 -0.00022 -0.00044 1.93461 A9 1.79125 0.00007 0.00018 0.00019 0.00038 1.79162 A10 1.92227 0.00005 -0.00004 0.00020 0.00016 1.92243 A11 1.92288 -0.00013 0.00016 -0.00010 0.00006 1.92293 A12 1.93435 0.00004 -0.00014 0.00002 -0.00012 1.93423 A13 1.88784 0.00000 -0.00007 -0.00026 -0.00033 1.88751 A14 1.89751 0.00010 -0.00008 0.00074 0.00066 1.89817 A15 1.98630 -0.00018 0.00041 -0.00139 -0.00098 1.98532 A16 1.86343 -0.00001 -0.00012 0.00050 0.00038 1.86380 A17 1.90147 0.00003 -0.00009 0.00015 0.00006 1.90153 A18 1.92306 0.00008 -0.00008 0.00037 0.00029 1.92334 A19 1.92118 0.00002 -0.00005 0.00001 -0.00005 1.92113 A20 2.00221 -0.00002 0.00009 -0.00018 -0.00009 2.00211 A21 1.92436 -0.00007 0.00007 -0.00008 -0.00002 1.92434 A22 1.94291 0.00000 -0.00005 0.00015 0.00010 1.94301 A23 1.82639 -0.00005 -0.00033 -0.00004 -0.00036 1.82603 A24 1.83686 0.00012 0.00025 0.00015 0.00040 1.83726 A25 1.93160 0.00000 -0.00009 0.00013 0.00005 1.93165 A26 1.90312 -0.00004 0.00017 -0.00059 -0.00042 1.90270 A27 1.94366 0.00000 0.00005 -0.00006 -0.00001 1.94365 A28 1.88782 0.00003 -0.00006 0.00027 0.00021 1.88803 A29 1.90161 0.00000 -0.00002 0.00008 0.00006 1.90167 A30 1.89483 0.00002 -0.00005 0.00019 0.00013 1.89497 A31 1.92449 -0.00005 -0.00006 -0.00023 -0.00029 1.92420 A32 1.93088 -0.00003 0.00003 -0.00025 -0.00022 1.93066 A33 1.92025 0.00000 0.00010 -0.00017 -0.00007 1.92018 A34 1.89731 0.00004 -0.00004 0.00028 0.00024 1.89755 A35 1.89551 0.00003 -0.00004 0.00023 0.00019 1.89571 A36 1.89467 0.00002 0.00000 0.00016 0.00016 1.89483 A37 1.92271 0.00018 0.00059 0.00041 0.00099 1.92371 A38 1.77495 0.00020 0.00103 0.00038 0.00141 1.77636 A39 1.96590 -0.00029 0.00034 -0.00155 -0.00121 1.96469 D1 1.04095 -0.00003 0.00032 0.00036 0.00068 1.04163 D2 -3.08734 0.00001 0.00015 0.00039 0.00054 -3.08680 D3 -1.02108 0.00004 0.00000 0.00042 0.00041 -1.02067 D4 -1.06379 -0.00004 0.00025 0.00036 0.00061 -1.06318 D5 1.09111 0.00000 0.00009 0.00039 0.00048 1.09158 D6 -3.12582 0.00003 -0.00007 0.00042 0.00035 -3.12547 D7 3.13359 -0.00003 0.00026 0.00034 0.00060 3.13419 D8 -0.99470 0.00000 0.00010 0.00036 0.00046 -0.99424 D9 1.07156 0.00004 -0.00006 0.00039 0.00033 1.07189 D10 3.09684 -0.00004 -0.00067 -0.00840 -0.00907 3.08777 D11 1.07962 -0.00008 -0.00045 -0.00923 -0.00968 1.06994 D12 -1.07075 -0.00013 -0.00057 -0.00930 -0.00986 -1.08062 D13 0.93477 0.00001 -0.00041 -0.00819 -0.00859 0.92617 D14 -1.08245 -0.00003 -0.00019 -0.00902 -0.00921 -1.09166 D15 3.05036 -0.00007 -0.00030 -0.00909 -0.00939 3.04097 D16 -1.20435 0.00001 -0.00031 -0.00828 -0.00859 -1.21294 D17 3.06161 -0.00003 -0.00009 -0.00911 -0.00920 3.05241 D18 0.91124 -0.00007 -0.00021 -0.00918 -0.00939 0.90185 D19 -1.11774 0.00000 0.00003 0.00183 0.00185 -1.11588 D20 3.06602 0.00000 0.00010 0.00178 0.00188 3.06790 D21 0.97264 0.00000 0.00001 0.00186 0.00186 0.97450 D22 1.05574 0.00006 -0.00007 0.00169 0.00162 1.05736 D23 -1.04368 0.00007 0.00000 0.00165 0.00164 -1.04204 D24 -3.13706 0.00006 -0.00009 0.00172 0.00163 -3.13544 D25 -3.09509 -0.00004 0.00001 0.00171 0.00172 -3.09337 D26 1.08867 -0.00003 0.00008 0.00167 0.00175 1.09042 D27 -1.00471 -0.00004 -0.00001 0.00174 0.00173 -1.00298 D28 -3.11699 0.00003 0.00025 0.00486 0.00511 -3.11187 D29 1.08176 -0.00004 0.00001 0.00492 0.00492 1.08669 D30 -1.05023 -0.00005 0.00004 0.00472 0.00476 -1.04548 D31 -0.26237 0.00003 0.00011 0.00070 0.00081 -0.26156 D32 1.94492 0.00004 0.00007 0.00077 0.00084 1.94576 D33 -2.26860 0.00013 0.00050 0.00079 0.00128 -2.26732 D34 1.84561 -0.00007 0.00023 -0.00045 -0.00022 1.84539 D35 -2.23029 -0.00007 0.00019 -0.00038 -0.00019 -2.23048 D36 -0.16062 0.00002 0.00062 -0.00036 0.00025 -0.16037 D37 -2.39875 -0.00003 -0.00002 0.00045 0.00043 -2.39831 D38 -0.19146 -0.00002 -0.00006 0.00052 0.00046 -0.19099 D39 1.87821 0.00007 0.00037 0.00054 0.00091 1.87911 D40 1.02211 -0.00001 0.00014 -0.00010 0.00004 1.02215 D41 -1.05242 -0.00001 0.00016 -0.00014 0.00002 -1.05241 D42 3.14020 -0.00001 0.00008 0.00005 0.00013 3.14033 D43 -3.06502 0.00000 0.00009 -0.00010 -0.00001 -3.06504 D44 1.14363 0.00000 0.00011 -0.00015 -0.00003 1.14359 D45 -0.94693 0.00000 0.00004 0.00004 0.00008 -0.94685 D46 -1.09614 0.00001 -0.00018 0.00001 -0.00017 -1.09631 D47 3.11251 0.00000 -0.00016 -0.00003 -0.00019 3.11232 D48 1.02195 0.00001 -0.00023 0.00015 -0.00007 1.02188 D49 1.16728 -0.00001 0.00005 0.00362 0.00367 1.17095 D50 -0.89804 0.00004 0.00026 0.00367 0.00393 -0.89411 D51 -2.94763 0.00001 0.00036 0.00345 0.00380 -2.94383 D52 -1.61873 0.00015 0.00207 0.00444 0.00651 -1.61223 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.016427 0.001800 NO RMS Displacement 0.006131 0.001200 NO Predicted change in Energy=-3.940324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.706640 -1.729772 -1.535457 2 6 0 1.489592 -1.593319 -0.789624 3 1 0 1.517082 -2.473563 -0.147639 4 1 0 2.441437 -1.514740 -1.312340 5 6 0 1.251711 -0.346696 0.053555 6 6 0 -0.088019 -0.406424 0.804270 7 1 0 -0.168460 0.484228 1.426039 8 1 0 -0.073409 -1.262454 1.480400 9 6 0 -1.305747 -0.481197 -0.115206 10 1 0 -1.022628 -0.214455 -1.133404 11 6 0 -2.045452 -1.797604 -0.077705 12 1 0 -2.390745 -2.016425 0.932888 13 1 0 -1.368808 -2.593850 -0.385461 14 1 0 -2.901442 -1.790760 -0.750172 15 6 0 2.394336 -0.131222 1.036315 16 1 0 2.438793 -0.954689 1.749846 17 1 0 2.258135 0.798593 1.584247 18 1 0 3.342079 -0.082985 0.501491 19 8 0 1.221569 0.695747 -0.929034 20 8 0 1.043352 1.958175 -0.300641 21 1 0 0.077716 2.055391 -0.321609 22 8 0 -2.296153 0.529453 0.270567 23 8 0 -1.879752 1.739904 0.061079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089909 0.000000 3 H 1.770898 1.089830 0.000000 4 H 1.762255 1.088768 1.769266 0.000000 5 C 2.175996 1.523682 2.152781 2.155330 0.000000 6 C 2.803043 2.537336 2.784878 3.479447 1.536885 7 H 3.799744 3.460419 3.750473 4.278570 2.142670 8 H 3.149961 2.775870 2.578169 3.766629 2.151846 9 C 2.761476 3.083111 3.455277 4.067275 2.566546 10 H 2.334137 2.886296 3.539129 3.704390 2.568848 11 C 3.115068 3.611800 3.626770 4.662243 3.604670 12 H 3.970981 4.266507 4.080151 5.351889 4.102281 13 H 2.525193 3.055300 2.898170 4.067130 3.479878 14 H 3.693053 4.395647 4.511388 5.379458 4.469896 15 C 3.466654 2.508055 2.767288 2.726265 1.522445 16 H 3.793985 2.785272 2.599419 3.112981 2.157829 17 H 4.304917 3.456466 3.775657 3.711512 2.160461 18 H 3.715724 2.716578 3.076824 2.480134 2.154027 19 O 2.552654 2.308916 3.277565 2.553675 1.432856 20 O 3.903729 3.612664 4.459611 3.878056 2.341217 21 H 4.024478 3.940243 4.755362 4.394833 2.699821 22 O 4.169242 4.467889 4.871731 5.397136 3.660883 23 O 4.612699 4.815241 5.416212 5.581367 3.762979 6 7 8 9 10 6 C 0.000000 7 H 1.089187 0.000000 8 H 1.090942 1.750111 0.000000 9 C 1.527706 2.144971 2.162170 0.000000 10 H 2.159844 2.787205 2.971749 1.089970 0.000000 11 C 2.558281 3.315283 2.569636 1.510463 2.160331 12 H 2.812684 3.381570 2.497657 2.152359 3.064050 13 H 2.800127 3.767882 2.632890 2.130803 2.518091 14 H 3.499717 4.169011 3.640375 2.159717 2.482245 15 C 2.508320 2.664318 2.750757 3.890899 4.048488 16 H 2.753087 2.995513 2.545285 4.210011 4.565360 17 H 2.750431 2.451983 3.113646 4.150572 4.378961 18 H 3.458593 3.674290 3.743657 4.705441 4.662707 19 O 2.436010 2.742862 3.364059 2.904279 2.430362 20 O 2.844672 2.573409 3.846000 3.391635 3.111606 21 H 2.712122 2.362929 3.778647 2.896696 2.649900 22 O 2.456941 2.421619 3.100842 1.466676 2.036271 23 O 2.892985 2.523561 3.780410 2.300836 2.445602 11 12 13 14 15 11 C 0.000000 12 H 1.090141 0.000000 13 H 1.089297 1.765169 0.000000 14 H 1.088567 1.773252 1.768314 0.000000 15 C 4.871302 5.144093 4.716697 5.830168 0.000000 16 H 4.915170 5.011900 4.663069 5.955435 1.090505 17 H 5.293693 5.473635 5.342577 6.226996 1.087812 18 H 5.683386 6.065440 5.411431 6.592777 1.089302 19 O 4.197021 4.885841 4.222200 4.818083 2.433486 20 O 4.867884 5.395560 5.152344 5.460585 2.824568 21 H 4.406008 4.924099 4.869492 4.883843 3.462941 22 O 2.366293 2.632321 3.323457 2.606083 4.798286 23 O 3.544105 3.889880 4.386557 3.763982 4.766553 16 17 18 19 20 16 H 0.000000 17 H 1.770326 0.000000 18 H 1.770363 1.767618 0.000000 19 O 3.373718 2.720593 2.673834 0.000000 20 O 3.825771 2.524506 3.177089 1.421395 0.000000 21 H 4.350424 3.156906 3.988259 1.877763 0.970744 22 O 5.177901 4.747602 5.676096 3.720358 3.676931 23 O 5.363077 4.508682 5.548370 3.418886 2.953476 21 22 23 21 H 0.000000 22 O 2.883472 0.000000 23 O 2.019323 1.297099 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.738792 -1.739753 -1.508658 2 6 0 1.514321 -1.584700 -0.758716 3 1 0 1.545077 -2.455077 -0.103561 4 1 0 2.469573 -1.504562 -1.274940 5 6 0 1.257621 -0.328162 0.063978 6 6 0 -0.087515 -0.389872 0.804800 7 1 0 -0.181565 0.509021 1.412645 8 1 0 -0.070148 -1.235661 1.493634 9 6 0 -1.296970 -0.490051 -0.123138 10 1 0 -1.008185 -0.235599 -1.142889 11 6 0 -2.024249 -1.812909 -0.072030 12 1 0 -2.375604 -2.020165 0.938911 13 1 0 -1.337498 -2.606973 -0.362556 14 1 0 -2.874784 -1.824318 -0.751322 15 6 0 2.390113 -0.087103 1.052508 16 1 0 2.436707 -0.899492 1.778494 17 1 0 2.240529 0.849315 1.585501 18 1 0 3.341653 -0.037520 0.524596 19 8 0 1.225415 0.699342 -0.934156 20 8 0 1.029965 1.969098 -0.325976 21 1 0 0.063640 2.056580 -0.356074 22 8 0 -2.300155 0.516476 0.239717 23 8 0 -1.893740 1.727707 0.015641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312095 1.0579954 0.7824950 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 614.3392466823 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 = 614.3224772482 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-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 0.000035 -0.000690 Ang= 0.10 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) = -537.189367937 A.U. after 13 cycles NFock= 13 Conv=0.79D-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 -0.000006950 -0.000004128 -0.000015106 2 6 0.000019996 0.000009026 -0.000038783 3 1 -0.000017856 0.000015364 -0.000014716 4 1 -0.000012283 -0.000012396 -0.000006251 5 6 0.000115010 -0.000015464 0.000011881 6 6 -0.000028583 0.000080057 0.000038039 7 1 -0.000024431 0.000023782 0.000003936 8 1 -0.000002583 0.000030165 0.000000877 9 6 -0.000194052 -0.000013739 -0.000028022 10 1 0.000007094 -0.000028802 0.000044861 11 6 0.000005474 -0.000063063 -0.000001941 12 1 -0.000003893 -0.000012792 -0.000012097 13 1 -0.000015789 -0.000008338 0.000004962 14 1 0.000004825 -0.000012515 0.000003082 15 6 0.000033311 0.000030978 0.000004625 16 1 -0.000011680 -0.000003721 -0.000012821 17 1 0.000026713 -0.000024017 -0.000002865 18 1 0.000000623 0.000003772 0.000016635 19 8 0.000037279 0.000114981 0.000036278 20 8 0.000005490 -0.000114704 0.000015935 21 1 -0.000005875 -0.000067437 -0.000033657 22 8 0.000136074 -0.000037068 -0.000045829 23 8 -0.000067913 0.000110059 0.000030975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194052 RMS 0.000047076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266796 RMS 0.000049029 Search for a local minimum. Step number 10 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 3 2 4 6 5 7 8 9 10 DE= -1.57D-06 DEPred=-3.94D-06 R= 3.98D-01 Trust test= 3.98D-01 RLast= 3.12D-02 DXMaxT set to 1.06D-01 ITU= 0 1 -1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00302 0.00334 0.00440 0.00493 0.00563 Eigenvalues --- 0.00926 0.01772 0.03257 0.03628 0.04559 Eigenvalues --- 0.04674 0.04864 0.05378 0.05496 0.05591 Eigenvalues --- 0.05604 0.05667 0.05677 0.05856 0.06235 Eigenvalues --- 0.07590 0.08445 0.08573 0.12547 0.15802 Eigenvalues --- 0.15875 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16041 0.16109 0.16466 0.17371 Eigenvalues --- 0.18904 0.19522 0.22072 0.22603 0.27525 Eigenvalues --- 0.28093 0.28821 0.29295 0.30101 0.31818 Eigenvalues --- 0.33254 0.34033 0.34088 0.34149 0.34166 Eigenvalues --- 0.34187 0.34231 0.34249 0.34286 0.34317 Eigenvalues --- 0.34396 0.34436 0.35040 0.37892 0.43085 Eigenvalues --- 0.43938 0.51072 0.60313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.81090229D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61082 0.36800 0.01055 0.01063 Iteration 1 RMS(Cart)= 0.00274794 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00002 0.00003 -0.00002 0.00001 2.05964 R2 2.05948 -0.00002 0.00000 -0.00004 -0.00004 2.05944 R3 2.05747 -0.00001 0.00003 -0.00006 -0.00003 2.05745 R4 2.87934 0.00003 0.00027 -0.00024 0.00003 2.87938 R5 2.90429 0.00018 0.00032 0.00003 0.00035 2.90464 R6 2.87700 0.00004 0.00028 -0.00023 0.00005 2.87705 R7 2.70771 -0.00006 -0.00019 0.00012 -0.00007 2.70763 R8 2.05827 0.00002 0.00006 -0.00004 0.00002 2.05829 R9 2.06158 -0.00002 0.00004 -0.00011 -0.00006 2.06152 R10 2.88695 0.00011 0.00024 -0.00006 0.00018 2.88713 R11 2.05975 -0.00005 0.00006 -0.00015 -0.00009 2.05965 R12 2.85436 0.00009 0.00020 -0.00005 0.00016 2.85452 R13 2.77162 0.00000 0.00021 -0.00037 -0.00015 2.77146 R14 2.06007 -0.00001 0.00004 -0.00006 -0.00002 2.06004 R15 2.05847 -0.00001 -0.00002 0.00001 -0.00001 2.05846 R16 2.05709 -0.00001 0.00002 -0.00004 -0.00002 2.05707 R17 2.06076 -0.00001 0.00004 -0.00007 -0.00003 2.06073 R18 2.05567 -0.00003 0.00003 -0.00008 -0.00006 2.05561 R19 2.05848 -0.00001 0.00001 -0.00003 -0.00002 2.05847 R20 2.68605 -0.00017 -0.00032 -0.00002 -0.00035 2.68570 R21 1.83444 0.00000 0.00001 -0.00004 -0.00003 1.83441 R22 2.45116 0.00008 -0.00018 0.00023 0.00004 2.45121 A1 1.89664 -0.00001 -0.00005 -0.00002 -0.00006 1.89657 A2 1.88444 -0.00001 -0.00005 -0.00002 -0.00007 1.88437 A3 1.94869 0.00000 0.00010 -0.00012 -0.00002 1.94867 A4 1.89553 0.00000 -0.00001 0.00003 0.00003 1.89555 A5 1.91642 0.00000 -0.00003 0.00003 0.00000 1.91642 A6 1.92103 0.00003 0.00003 0.00009 0.00012 1.92115 A7 1.95477 0.00001 0.00003 0.00015 0.00018 1.95495 A8 1.93461 0.00001 0.00013 -0.00010 0.00003 1.93464 A9 1.79162 -0.00001 -0.00011 0.00006 -0.00005 1.79157 A10 1.92243 0.00000 -0.00007 0.00010 0.00003 1.92246 A11 1.92293 -0.00001 0.00001 -0.00020 -0.00019 1.92274 A12 1.93423 0.00000 0.00002 -0.00002 0.00000 1.93423 A13 1.88751 -0.00002 0.00012 -0.00010 0.00002 1.88753 A14 1.89817 -0.00004 -0.00027 0.00021 -0.00006 1.89810 A15 1.98532 0.00013 0.00047 -0.00016 0.00031 1.98563 A16 1.86380 0.00002 -0.00017 0.00009 -0.00008 1.86373 A17 1.90153 -0.00002 -0.00004 0.00005 0.00000 1.90153 A18 1.92334 -0.00006 -0.00013 -0.00008 -0.00021 1.92314 A19 1.92113 0.00000 0.00001 -0.00018 -0.00017 1.92096 A20 2.00211 -0.00002 0.00005 -0.00012 -0.00007 2.00205 A21 1.92434 0.00000 0.00002 -0.00006 -0.00003 1.92431 A22 1.94301 0.00000 -0.00005 -0.00001 -0.00007 1.94294 A23 1.82603 0.00001 0.00008 -0.00001 0.00007 1.82610 A24 1.83726 0.00002 -0.00011 0.00041 0.00030 1.83756 A25 1.93165 0.00002 -0.00003 0.00010 0.00007 1.93171 A26 1.90270 0.00002 0.00020 -0.00016 0.00004 1.90274 A27 1.94365 0.00001 0.00002 0.00004 0.00005 1.94370 A28 1.88803 -0.00002 -0.00009 0.00004 -0.00006 1.88797 A29 1.90167 -0.00001 -0.00003 -0.00002 -0.00005 1.90162 A30 1.89497 -0.00002 -0.00006 0.00001 -0.00006 1.89491 A31 1.92420 -0.00003 0.00010 -0.00028 -0.00017 1.92402 A32 1.93066 0.00004 0.00009 0.00007 0.00016 1.93082 A33 1.92018 0.00002 0.00005 0.00003 0.00008 1.92026 A34 1.89755 0.00000 -0.00010 0.00011 0.00000 1.89755 A35 1.89571 0.00000 -0.00008 0.00006 -0.00002 1.89569 A36 1.89483 -0.00002 -0.00006 0.00002 -0.00005 1.89478 A37 1.92371 -0.00017 -0.00027 0.00009 -0.00018 1.92353 A38 1.77636 -0.00014 -0.00035 0.00004 -0.00031 1.77605 A39 1.96469 0.00027 0.00055 0.00001 0.00056 1.96524 D1 1.04163 -0.00001 -0.00020 0.00091 0.00071 1.04234 D2 -3.08680 0.00000 -0.00018 0.00108 0.00090 -3.08590 D3 -1.02067 0.00000 -0.00016 0.00104 0.00088 -1.01979 D4 -1.06318 0.00000 -0.00019 0.00099 0.00080 -1.06238 D5 1.09158 0.00001 -0.00017 0.00116 0.00099 1.09257 D6 -3.12547 0.00001 -0.00015 0.00112 0.00097 -3.12450 D7 3.13419 -0.00001 -0.00018 0.00087 0.00069 3.13488 D8 -0.99424 0.00000 -0.00016 0.00104 0.00088 -0.99336 D9 1.07189 0.00000 -0.00014 0.00100 0.00086 1.07276 D10 3.08777 0.00002 0.00335 0.00084 0.00420 3.09197 D11 1.06994 0.00004 0.00364 0.00067 0.00431 1.07425 D12 -1.08062 0.00006 0.00368 0.00073 0.00441 -1.07620 D13 0.92617 0.00000 0.00322 0.00079 0.00401 0.93018 D14 -1.09166 0.00002 0.00351 0.00062 0.00412 -1.08754 D15 3.04097 0.00004 0.00355 0.00067 0.00423 3.04520 D16 -1.21294 0.00001 0.00324 0.00088 0.00412 -1.20882 D17 3.05241 0.00002 0.00353 0.00071 0.00424 3.05664 D18 0.90185 0.00004 0.00357 0.00077 0.00434 0.90619 D19 -1.11588 -0.00001 -0.00071 0.00093 0.00021 -1.11567 D20 3.06790 -0.00001 -0.00071 0.00093 0.00022 3.06812 D21 0.97450 -0.00001 -0.00072 0.00085 0.00013 0.97463 D22 1.05736 0.00001 -0.00064 0.00112 0.00049 1.05784 D23 -1.04204 0.00001 -0.00064 0.00113 0.00049 -1.04154 D24 -3.13544 0.00000 -0.00065 0.00105 0.00040 -3.13504 D25 -3.09337 0.00000 -0.00066 0.00092 0.00026 -3.09311 D26 1.09042 0.00000 -0.00066 0.00093 0.00027 1.09068 D27 -1.00298 -0.00001 -0.00067 0.00085 0.00017 -1.00281 D28 -3.11187 -0.00006 -0.00194 -0.00209 -0.00403 -3.11591 D29 1.08669 -0.00006 -0.00192 -0.00221 -0.00413 1.08256 D30 -1.04548 -0.00006 -0.00185 -0.00218 -0.00403 -1.04951 D31 -0.26156 -0.00001 -0.00037 -0.00098 -0.00135 -0.26291 D32 1.94576 -0.00003 -0.00040 -0.00124 -0.00164 1.94412 D33 -2.26732 -0.00002 -0.00048 -0.00083 -0.00132 -2.26864 D34 1.84539 0.00003 0.00005 -0.00117 -0.00112 1.84427 D35 -2.23048 0.00001 0.00003 -0.00144 -0.00141 -2.23189 D36 -0.16037 0.00002 -0.00006 -0.00103 -0.00109 -0.16146 D37 -2.39831 0.00000 -0.00025 -0.00108 -0.00133 -2.39964 D38 -0.19099 -0.00002 -0.00028 -0.00134 -0.00162 -0.19261 D39 1.87911 -0.00001 -0.00036 -0.00093 -0.00130 1.87782 D40 1.02215 0.00001 0.00001 0.00030 0.00032 1.02247 D41 -1.05241 0.00001 0.00003 0.00029 0.00032 -1.05209 D42 3.14033 0.00001 -0.00003 0.00037 0.00033 3.14067 D43 -3.06504 -0.00001 0.00002 -0.00005 -0.00003 -3.06506 D44 1.14359 -0.00001 0.00003 -0.00006 -0.00003 1.14357 D45 -0.94685 -0.00001 -0.00003 0.00001 -0.00001 -0.94686 D46 -1.09631 0.00001 0.00003 0.00016 0.00018 -1.09612 D47 3.11232 0.00001 0.00004 0.00015 0.00019 3.11251 D48 1.02188 0.00001 -0.00002 0.00022 0.00020 1.02208 D49 1.17095 0.00000 -0.00142 0.00028 -0.00114 1.16981 D50 -0.89411 0.00000 -0.00148 0.00052 -0.00096 -0.89507 D51 -2.94383 -0.00001 -0.00141 0.00036 -0.00105 -2.94488 D52 -1.61223 0.00000 -0.00205 0.00162 -0.00043 -1.61266 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008066 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-1.216516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.705627 -1.725613 -1.537770 2 6 0 1.488146 -1.591906 -0.790978 3 1 0 1.512977 -2.473074 -0.150191 4 1 0 2.440638 -1.514812 -1.312704 5 6 0 1.252150 -0.345900 0.053675 6 6 0 -0.088106 -0.403920 0.803962 7 1 0 -0.168975 0.488268 1.423488 8 1 0 -0.073625 -1.258186 1.482272 9 6 0 -1.305713 -0.481435 -0.115604 10 1 0 -1.022576 -0.216033 -1.134094 11 6 0 -2.043814 -1.798786 -0.076291 12 1 0 -2.389228 -2.016506 0.934483 13 1 0 -1.366089 -2.594688 -0.382532 14 1 0 -2.899558 -1.794141 -0.749072 15 6 0 2.394882 -0.133521 1.037023 16 1 0 2.437752 -0.958099 1.749342 17 1 0 2.260120 0.795691 1.586272 18 1 0 3.342870 -0.086081 0.502582 19 8 0 1.224061 0.697718 -0.927669 20 8 0 1.042500 1.958888 -0.298126 21 1 0 0.076854 2.055020 -0.322547 22 8 0 -2.297103 0.528808 0.268395 23 8 0 -1.881963 1.739645 0.058493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089914 0.000000 3 H 1.770844 1.089807 0.000000 4 H 1.762202 1.088753 1.769253 0.000000 5 C 2.176004 1.523700 2.152779 2.155424 0.000000 6 C 2.803675 2.537659 2.784829 3.479785 1.537070 7 H 3.799375 3.460785 3.751663 4.278921 2.142854 8 H 3.153787 2.778158 2.580348 3.768192 2.151937 9 C 2.759715 3.081384 3.451498 4.066456 2.567039 10 H 2.329908 2.883484 3.534307 3.703050 2.569443 11 C 3.114594 3.609476 3.620896 4.660436 3.604323 12 H 3.971748 4.265153 4.075805 5.350622 4.101997 13 H 2.526237 3.052713 2.890985 4.064791 3.478864 14 H 3.691084 4.392562 4.504451 5.377118 4.469730 15 C 3.466684 2.508115 2.767804 2.726037 1.522470 16 H 3.794001 2.785083 2.599727 3.112245 2.157714 17 H 4.305004 3.456571 3.776023 3.711479 2.160576 18 H 3.715663 2.716764 3.077719 2.480032 2.154097 19 O 2.552162 2.308854 3.277479 2.554134 1.432817 20 O 3.902019 3.612429 4.459318 3.879530 2.340890 21 H 4.020611 3.938432 4.753503 4.394495 2.699497 22 O 4.166657 4.466297 4.868595 5.396522 3.661750 23 O 4.609956 4.814402 5.414441 5.581805 3.764596 6 7 8 9 10 6 C 0.000000 7 H 1.089198 0.000000 8 H 1.090909 1.750042 0.000000 9 C 1.527801 2.145064 2.162080 0.000000 10 H 2.159768 2.786737 2.971862 1.089921 0.000000 11 C 2.558376 3.315867 2.569633 1.510546 2.160319 12 H 2.812940 3.382683 2.497427 2.152471 3.064058 13 H 2.800084 3.768211 2.633286 2.130900 2.518103 14 H 3.499841 4.169591 3.640335 2.159819 2.482283 15 C 2.508519 2.666335 2.748935 3.891529 4.049639 16 H 2.753328 2.998864 2.543303 4.209366 4.564946 17 H 2.750499 2.453877 3.110562 4.152421 4.381789 18 H 3.458822 3.675732 3.742467 4.706143 4.663980 19 O 2.435967 2.740868 3.364129 2.906821 2.434118 20 O 2.841784 2.567947 3.842540 3.391548 3.113465 21 H 2.709728 2.358767 3.775891 2.896191 2.650479 22 O 2.456925 2.421737 3.100112 1.466594 2.036218 23 O 2.892839 2.522595 3.779447 2.301211 2.446526 11 12 13 14 15 11 C 0.000000 12 H 1.090128 0.000000 13 H 1.089291 1.765117 0.000000 14 H 1.088556 1.773201 1.768263 0.000000 15 C 4.869763 5.142359 4.713532 5.829141 0.000000 16 H 4.911631 5.008389 4.657523 5.952136 1.090489 17 H 5.293324 5.472634 5.340436 6.227627 1.087783 18 H 5.681973 6.063830 5.408404 6.591814 1.089293 19 O 4.199569 4.887789 4.224451 4.821358 2.433474 20 O 4.867716 5.394427 5.152037 5.461539 2.826612 21 H 4.405644 4.923313 4.868827 4.884362 3.465746 22 O 2.366570 2.632638 3.323661 2.606585 4.800436 23 O 3.544694 3.890160 4.387149 3.765010 4.770501 16 17 18 19 20 16 H 0.000000 17 H 1.770290 0.000000 18 H 1.770330 1.767556 0.000000 19 O 3.373599 2.720830 2.673820 0.000000 20 O 3.827228 2.527168 3.180367 1.421210 0.000000 21 H 4.352637 3.161669 3.991492 1.877372 0.970726 22 O 5.179087 4.751453 5.678224 3.722592 3.676822 23 O 5.366259 4.514644 5.552420 3.421331 2.954273 21 22 23 21 H 0.000000 22 O 2.883437 0.000000 23 O 2.020302 1.297122 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.737271 -1.735290 -1.511889 2 6 0 1.512698 -1.583188 -0.761229 3 1 0 1.541141 -2.454757 -0.107593 4 1 0 2.468378 -1.504283 -1.276818 5 6 0 1.258161 -0.327527 0.063507 6 6 0 -0.087195 -0.387871 0.804426 7 1 0 -0.181459 0.512306 1.410353 8 1 0 -0.069650 -1.232103 1.495113 9 6 0 -1.296893 -0.490537 -0.123078 10 1 0 -1.008524 -0.237060 -1.143138 11 6 0 -2.022478 -1.814353 -0.070281 12 1 0 -2.373522 -2.020878 0.940904 13 1 0 -1.334743 -2.607903 -0.359856 14 1 0 -2.873034 -1.827776 -0.749493 15 6 0 2.391194 -0.089833 1.052269 16 1 0 2.436577 -0.903614 1.776746 17 1 0 2.243222 0.845823 1.586987 18 1 0 3.342756 -0.040804 0.524362 19 8 0 1.227503 0.701534 -0.933015 20 8 0 1.028903 1.969795 -0.323170 21 1 0 0.062587 2.056101 -0.356260 22 8 0 -2.300943 0.515367 0.238779 23 8 0 -1.895952 1.727066 0.014519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312108 1.0577528 0.7822904 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 614.3136632250 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 = 614.2968926592 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-hp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 -0.000040 -0.000127 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.189369087 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.000008120 -0.000003760 -0.000005121 2 6 0.000002516 0.000003018 -0.000014930 3 1 0.000001447 -0.000001409 -0.000002895 4 1 0.000000852 -0.000005504 -0.000002918 5 6 -0.000010239 -0.000022935 0.000030655 6 6 0.000013422 0.000002321 0.000022780 7 1 0.000005665 -0.000004494 -0.000007501 8 1 0.000003638 -0.000000841 0.000004730 9 6 -0.000053006 0.000039848 -0.000008874 10 1 0.000001553 -0.000003355 -0.000006803 11 6 0.000000219 -0.000009699 -0.000004628 12 1 -0.000000841 -0.000000992 -0.000001561 13 1 -0.000004765 0.000003093 0.000000983 14 1 -0.000001703 -0.000004371 -0.000002631 15 6 0.000002469 0.000017971 -0.000000027 16 1 0.000004044 -0.000000997 0.000006780 17 1 0.000004323 0.000006902 0.000009612 18 1 -0.000003986 0.000002001 0.000001701 19 8 -0.000012706 0.000014960 -0.000033795 20 8 0.000027622 -0.000008752 0.000016293 21 1 0.000001053 0.000000523 0.000000077 22 8 0.000009563 -0.000044467 0.000005634 23 8 0.000000740 0.000020938 -0.000007561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053006 RMS 0.000013904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051307 RMS 0.000011055 Search for a local minimum. Step number 11 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 3 2 4 6 5 7 8 9 10 11 DE= -1.15D-06 DEPred=-1.22D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 1.7838D-01 4.6424D-02 Trust test= 9.45D-01 RLast= 1.55D-02 DXMaxT set to 1.06D-01 ITU= 1 0 1 -1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00289 0.00332 0.00440 0.00494 0.00558 Eigenvalues --- 0.00950 0.02035 0.03278 0.03627 0.04522 Eigenvalues --- 0.04668 0.04857 0.05407 0.05496 0.05588 Eigenvalues --- 0.05605 0.05668 0.05677 0.05856 0.06221 Eigenvalues --- 0.07608 0.08457 0.08752 0.12514 0.15768 Eigenvalues --- 0.15888 0.15993 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16072 0.16090 0.16461 0.17396 Eigenvalues --- 0.19048 0.19486 0.21882 0.23361 0.27316 Eigenvalues --- 0.28177 0.28816 0.29218 0.30070 0.31571 Eigenvalues --- 0.32315 0.34031 0.34095 0.34147 0.34171 Eigenvalues --- 0.34185 0.34227 0.34249 0.34286 0.34320 Eigenvalues --- 0.34423 0.34480 0.35159 0.37992 0.43324 Eigenvalues --- 0.44542 0.51320 0.59286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.22759192D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79815 0.11757 0.07747 0.00532 0.00148 Iteration 1 RMS(Cart)= 0.00030861 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 2.05964 0.00000 0.00001 -0.00001 0.00000 2.05964 R2 2.05944 0.00000 0.00001 -0.00001 0.00000 2.05944 R3 2.05745 0.00000 0.00001 -0.00001 0.00000 2.05745 R4 2.87938 0.00002 0.00006 0.00000 0.00006 2.87944 R5 2.90464 0.00002 0.00001 0.00004 0.00005 2.90469 R6 2.87705 0.00002 0.00006 0.00000 0.00006 2.87711 R7 2.70763 0.00002 -0.00003 0.00005 0.00003 2.70766 R8 2.05829 -0.00001 0.00001 -0.00003 -0.00001 2.05827 R9 2.06152 0.00000 0.00002 -0.00002 0.00001 2.06153 R10 2.88713 0.00005 0.00002 0.00011 0.00013 2.88726 R11 2.05965 0.00001 0.00003 -0.00002 0.00001 2.05966 R12 2.85452 0.00001 0.00002 0.00003 0.00005 2.85457 R13 2.77146 -0.00002 0.00008 -0.00018 -0.00010 2.77136 R14 2.06004 0.00000 0.00001 -0.00001 0.00000 2.06004 R15 2.05846 -0.00001 0.00000 -0.00001 -0.00001 2.05845 R16 2.05707 0.00000 0.00001 -0.00001 0.00001 2.05708 R17 2.06073 0.00000 0.00002 -0.00001 0.00001 2.06074 R18 2.05561 0.00001 0.00002 0.00000 0.00002 2.05563 R19 2.05847 0.00000 0.00001 -0.00002 -0.00001 2.05846 R20 2.68570 0.00000 0.00000 -0.00005 -0.00005 2.68564 R21 1.83441 0.00000 0.00001 -0.00002 -0.00001 1.83440 R22 2.45121 0.00002 -0.00005 0.00009 0.00004 2.45124 A1 1.89657 0.00000 0.00000 -0.00001 -0.00001 1.89656 A2 1.88437 -0.00001 0.00000 -0.00006 -0.00006 1.88431 A3 1.94867 0.00001 0.00003 0.00003 0.00006 1.94873 A4 1.89555 -0.00001 -0.00001 -0.00002 -0.00003 1.89552 A5 1.91642 0.00000 -0.00001 0.00001 0.00000 1.91642 A6 1.92115 0.00001 -0.00002 0.00005 0.00003 1.92119 A7 1.95495 0.00000 -0.00003 0.00018 0.00016 1.95511 A8 1.93464 0.00001 0.00002 0.00006 0.00008 1.93471 A9 1.79157 -0.00001 -0.00001 -0.00003 -0.00004 1.79153 A10 1.92246 -0.00001 -0.00002 0.00000 -0.00002 1.92244 A11 1.92274 0.00001 0.00004 -0.00009 -0.00005 1.92269 A12 1.93423 -0.00002 0.00000 -0.00013 -0.00013 1.93410 A13 1.88753 -0.00001 0.00002 -0.00015 -0.00013 1.88740 A14 1.89810 -0.00001 -0.00005 0.00008 0.00003 1.89813 A15 1.98563 0.00003 0.00005 0.00005 0.00010 1.98572 A16 1.86373 0.00000 -0.00002 0.00001 -0.00001 1.86371 A17 1.90153 0.00000 -0.00001 -0.00005 -0.00006 1.90147 A18 1.92314 -0.00001 0.00001 0.00005 0.00007 1.92320 A19 1.92096 0.00000 0.00004 -0.00004 -0.00001 1.92095 A20 2.00205 -0.00001 0.00002 -0.00003 0.00000 2.00204 A21 1.92431 0.00001 0.00002 -0.00005 -0.00003 1.92427 A22 1.94294 0.00000 0.00000 -0.00003 -0.00003 1.94291 A23 1.82610 0.00000 0.00000 0.00004 0.00004 1.82614 A24 1.83756 -0.00001 -0.00008 0.00012 0.00004 1.83760 A25 1.93171 0.00000 -0.00002 0.00003 0.00001 1.93172 A26 1.90274 0.00000 0.00004 -0.00003 0.00001 1.90275 A27 1.94370 0.00001 -0.00001 0.00004 0.00003 1.94373 A28 1.88797 0.00000 -0.00001 0.00000 -0.00001 1.88796 A29 1.90162 0.00000 0.00000 -0.00002 -0.00001 1.90161 A30 1.89491 0.00000 0.00000 -0.00002 -0.00002 1.89489 A31 1.92402 0.00001 0.00006 -0.00003 0.00003 1.92406 A32 1.93082 0.00001 -0.00001 0.00007 0.00006 1.93088 A33 1.92026 0.00000 0.00000 -0.00002 -0.00003 1.92023 A34 1.89755 -0.00001 -0.00002 0.00000 -0.00003 1.89753 A35 1.89569 0.00000 -0.00002 0.00001 -0.00001 1.89568 A36 1.89478 0.00000 -0.00001 -0.00003 -0.00003 1.89475 A37 1.92353 -0.00004 -0.00002 -0.00015 -0.00016 1.92337 A38 1.77605 0.00000 -0.00002 -0.00003 -0.00005 1.77600 A39 1.96524 0.00001 0.00002 -0.00004 -0.00002 1.96523 D1 1.04234 0.00001 -0.00018 0.00053 0.00035 1.04269 D2 -3.08590 0.00001 -0.00022 0.00071 0.00050 -3.08540 D3 -1.01979 -0.00001 -0.00021 0.00057 0.00036 -1.01942 D4 -1.06238 0.00000 -0.00020 0.00053 0.00033 -1.06205 D5 1.09257 0.00001 -0.00023 0.00071 0.00047 1.09305 D6 -3.12450 -0.00001 -0.00023 0.00056 0.00033 -3.12416 D7 3.13488 0.00001 -0.00017 0.00052 0.00034 3.13522 D8 -0.99336 0.00001 -0.00021 0.00070 0.00049 -0.99287 D9 1.07276 -0.00001 -0.00020 0.00055 0.00035 1.07311 D10 3.09197 0.00000 -0.00018 0.00019 0.00001 3.09198 D11 1.07425 0.00001 -0.00013 0.00021 0.00008 1.07433 D12 -1.07620 0.00001 -0.00015 0.00005 -0.00009 -1.07630 D13 0.93018 -0.00001 -0.00017 -0.00002 -0.00019 0.92999 D14 -1.08754 0.00000 -0.00012 0.00000 -0.00012 -1.08765 D15 3.04520 0.00000 -0.00014 -0.00015 -0.00029 3.04490 D16 -1.20882 0.00000 -0.00019 0.00021 0.00002 -1.20880 D17 3.05664 0.00001 -0.00014 0.00023 0.00009 3.05673 D18 0.90619 0.00001 -0.00016 0.00007 -0.00008 0.90611 D19 -1.11567 0.00000 -0.00019 0.00025 0.00006 -1.11561 D20 3.06812 -0.00001 -0.00019 0.00023 0.00003 3.06815 D21 0.97463 0.00000 -0.00018 0.00023 0.00005 0.97468 D22 1.05784 0.00000 -0.00023 0.00053 0.00030 1.05814 D23 -1.04154 0.00000 -0.00023 0.00050 0.00027 -1.04127 D24 -3.13504 0.00000 -0.00022 0.00051 0.00029 -3.13474 D25 -3.09311 0.00000 -0.00019 0.00033 0.00014 -3.09297 D26 1.09068 0.00000 -0.00019 0.00030 0.00011 1.09080 D27 -1.00281 0.00000 -0.00018 0.00031 0.00013 -1.00267 D28 -3.11591 0.00002 0.00039 0.00036 0.00075 -3.11516 D29 1.08256 0.00002 0.00041 0.00020 0.00061 1.08317 D30 -1.04951 0.00003 0.00041 0.00035 0.00076 -1.04875 D31 -0.26291 0.00000 0.00008 -0.00009 -0.00001 -0.26292 D32 1.94412 0.00000 0.00013 -0.00019 -0.00005 1.94406 D33 -2.26864 -0.00001 0.00005 -0.00009 -0.00003 -2.26867 D34 1.84427 0.00000 0.00013 -0.00028 -0.00015 1.84412 D35 -2.23189 0.00000 0.00018 -0.00038 -0.00020 -2.23208 D36 -0.16146 -0.00001 0.00010 -0.00028 -0.00018 -0.16163 D37 -2.39964 0.00000 0.00010 -0.00027 -0.00016 -2.39980 D38 -0.19261 0.00000 0.00015 -0.00036 -0.00021 -0.19282 D39 1.87782 -0.00001 0.00007 -0.00026 -0.00019 1.87763 D40 1.02247 0.00000 -0.00006 0.00016 0.00010 1.02257 D41 -1.05209 0.00000 -0.00006 0.00016 0.00011 -1.05198 D42 3.14067 0.00000 -0.00007 0.00018 0.00011 3.14078 D43 -3.06506 0.00000 0.00001 0.00005 0.00006 -3.06500 D44 1.14357 0.00000 0.00001 0.00006 0.00007 1.14364 D45 -0.94686 0.00000 0.00000 0.00008 0.00007 -0.94679 D46 -1.09612 0.00000 -0.00003 0.00015 0.00012 -1.09601 D47 3.11251 0.00000 -0.00003 0.00016 0.00012 3.11264 D48 1.02208 0.00000 -0.00005 0.00017 0.00012 1.02220 D49 1.16981 0.00001 -0.00008 0.00014 0.00006 1.16987 D50 -0.89507 0.00000 -0.00013 0.00019 0.00006 -0.89501 D51 -2.94488 0.00000 -0.00009 0.00015 0.00006 -2.94482 D52 -1.61266 0.00000 -0.00026 -0.00024 -0.00050 -1.61316 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001344 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-5.344588D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4328 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0892 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5278 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5105 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4666 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4212 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9707 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6656 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.9663 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.6506 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6072 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8026 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.074 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.0104 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.8465 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.6496 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.1487 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1648 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.8231 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1474 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.7533 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.7681 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7836 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9496 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1875 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.063 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.7088 -DE/DX = 0.0 ! ! A21 A(6,9,22) 110.2546 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.3225 -DE/DX = 0.0 ! ! A23 A(10,9,22) 104.6279 -DE/DX = 0.0 ! ! A24 A(11,9,22) 105.2847 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.6791 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.019 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.3658 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.1728 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.9548 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5702 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2385 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6281 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0227 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7219 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6148 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5629 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.2102 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.7603 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.6002 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.7215 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.8089 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.4294 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.8697 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.5999 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.0206 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.6154 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9151 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4644 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 177.1567 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 61.55 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -61.6619 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 53.2956 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -62.3112 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 174.4769 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -69.2604 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 175.1328 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 51.9209 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.9233 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.7905 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.8423 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.61 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.6761 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.6243 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.2222 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.4916 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.4566 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.5283 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 62.0261 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.1323 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -15.0638 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 111.3897 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -129.9834 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 105.6688 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -127.8777 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -9.2507 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -137.4895 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -11.036 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 107.591 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 58.583 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -60.2801 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 179.947 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -175.6153 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 65.5217 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -54.2512 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -62.8031 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 178.3338 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 58.5609 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 67.0251 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -51.2838 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -168.7294 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -92.3987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.705627 -1.725613 -1.537770 2 6 0 1.488146 -1.591906 -0.790978 3 1 0 1.512977 -2.473074 -0.150191 4 1 0 2.440638 -1.514812 -1.312704 5 6 0 1.252150 -0.345900 0.053675 6 6 0 -0.088106 -0.403920 0.803962 7 1 0 -0.168975 0.488268 1.423488 8 1 0 -0.073625 -1.258186 1.482272 9 6 0 -1.305713 -0.481435 -0.115604 10 1 0 -1.022576 -0.216033 -1.134094 11 6 0 -2.043814 -1.798786 -0.076291 12 1 0 -2.389228 -2.016506 0.934483 13 1 0 -1.366089 -2.594688 -0.382532 14 1 0 -2.899558 -1.794141 -0.749072 15 6 0 2.394882 -0.133521 1.037023 16 1 0 2.437752 -0.958099 1.749342 17 1 0 2.260120 0.795691 1.586272 18 1 0 3.342870 -0.086081 0.502582 19 8 0 1.224061 0.697718 -0.927669 20 8 0 1.042500 1.958888 -0.298126 21 1 0 0.076854 2.055020 -0.322547 22 8 0 -2.297103 0.528808 0.268395 23 8 0 -1.881963 1.739645 0.058493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089914 0.000000 3 H 1.770844 1.089807 0.000000 4 H 1.762202 1.088753 1.769253 0.000000 5 C 2.176004 1.523700 2.152779 2.155424 0.000000 6 C 2.803675 2.537659 2.784829 3.479785 1.537070 7 H 3.799375 3.460785 3.751663 4.278921 2.142854 8 H 3.153787 2.778158 2.580348 3.768192 2.151937 9 C 2.759715 3.081384 3.451498 4.066456 2.567039 10 H 2.329908 2.883484 3.534307 3.703050 2.569443 11 C 3.114594 3.609476 3.620896 4.660436 3.604323 12 H 3.971748 4.265153 4.075805 5.350622 4.101997 13 H 2.526237 3.052713 2.890985 4.064791 3.478864 14 H 3.691084 4.392562 4.504451 5.377118 4.469730 15 C 3.466684 2.508115 2.767804 2.726037 1.522470 16 H 3.794001 2.785083 2.599727 3.112245 2.157714 17 H 4.305004 3.456571 3.776023 3.711479 2.160576 18 H 3.715663 2.716764 3.077719 2.480032 2.154097 19 O 2.552162 2.308854 3.277479 2.554134 1.432817 20 O 3.902019 3.612429 4.459318 3.879530 2.340890 21 H 4.020611 3.938432 4.753503 4.394495 2.699497 22 O 4.166657 4.466297 4.868595 5.396522 3.661750 23 O 4.609956 4.814402 5.414441 5.581805 3.764596 6 7 8 9 10 6 C 0.000000 7 H 1.089198 0.000000 8 H 1.090909 1.750042 0.000000 9 C 1.527801 2.145064 2.162080 0.000000 10 H 2.159768 2.786737 2.971862 1.089921 0.000000 11 C 2.558376 3.315867 2.569633 1.510546 2.160319 12 H 2.812940 3.382683 2.497427 2.152471 3.064058 13 H 2.800084 3.768211 2.633286 2.130900 2.518103 14 H 3.499841 4.169591 3.640335 2.159819 2.482283 15 C 2.508519 2.666335 2.748935 3.891529 4.049639 16 H 2.753328 2.998864 2.543303 4.209366 4.564946 17 H 2.750499 2.453877 3.110562 4.152421 4.381789 18 H 3.458822 3.675732 3.742467 4.706143 4.663980 19 O 2.435967 2.740868 3.364129 2.906821 2.434118 20 O 2.841784 2.567947 3.842540 3.391548 3.113465 21 H 2.709728 2.358767 3.775891 2.896191 2.650479 22 O 2.456925 2.421737 3.100112 1.466594 2.036218 23 O 2.892839 2.522595 3.779447 2.301211 2.446526 11 12 13 14 15 11 C 0.000000 12 H 1.090128 0.000000 13 H 1.089291 1.765117 0.000000 14 H 1.088556 1.773201 1.768263 0.000000 15 C 4.869763 5.142359 4.713532 5.829141 0.000000 16 H 4.911631 5.008389 4.657523 5.952136 1.090489 17 H 5.293324 5.472634 5.340436 6.227627 1.087783 18 H 5.681973 6.063830 5.408404 6.591814 1.089293 19 O 4.199569 4.887789 4.224451 4.821358 2.433474 20 O 4.867716 5.394427 5.152037 5.461539 2.826612 21 H 4.405644 4.923313 4.868827 4.884362 3.465746 22 O 2.366570 2.632638 3.323661 2.606585 4.800436 23 O 3.544694 3.890160 4.387149 3.765010 4.770501 16 17 18 19 20 16 H 0.000000 17 H 1.770290 0.000000 18 H 1.770330 1.767556 0.000000 19 O 3.373599 2.720830 2.673820 0.000000 20 O 3.827228 2.527168 3.180367 1.421210 0.000000 21 H 4.352637 3.161669 3.991492 1.877372 0.970726 22 O 5.179087 4.751453 5.678224 3.722592 3.676822 23 O 5.366259 4.514644 5.552420 3.421331 2.954273 21 22 23 21 H 0.000000 22 O 2.883437 0.000000 23 O 2.020302 1.297122 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.737271 -1.735290 -1.511889 2 6 0 1.512698 -1.583188 -0.761229 3 1 0 1.541141 -2.454757 -0.107593 4 1 0 2.468378 -1.504283 -1.276818 5 6 0 1.258161 -0.327527 0.063507 6 6 0 -0.087195 -0.387871 0.804426 7 1 0 -0.181459 0.512306 1.410353 8 1 0 -0.069650 -1.232103 1.495113 9 6 0 -1.296893 -0.490537 -0.123078 10 1 0 -1.008524 -0.237060 -1.143138 11 6 0 -2.022478 -1.814353 -0.070281 12 1 0 -2.373522 -2.020878 0.940904 13 1 0 -1.334743 -2.607903 -0.359856 14 1 0 -2.873034 -1.827776 -0.749493 15 6 0 2.391194 -0.089833 1.052269 16 1 0 2.436577 -0.903614 1.776746 17 1 0 2.243222 0.845823 1.586987 18 1 0 3.342756 -0.040804 0.524362 19 8 0 1.227503 0.701534 -0.933015 20 8 0 1.028903 1.969795 -0.323170 21 1 0 0.062587 2.056101 -0.356260 22 8 0 -2.300943 0.515367 0.238779 23 8 0 -1.895952 1.727066 0.014519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312108 1.0577528 0.7822904 ********************************************************************** 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 -- -19.38759 -19.33823 -19.30786 -19.29548 -10.36620 Alpha occ. eigenvalues -- -10.35867 -10.30145 -10.30102 -10.28935 -10.27738 Alpha occ. eigenvalues -- -1.32397 -1.22934 -1.02107 -1.00151 -0.90461 Alpha occ. eigenvalues -- -0.86202 -0.81383 -0.80148 -0.72127 -0.67742 Alpha occ. eigenvalues -- -0.64301 -0.62029 -0.59524 -0.59220 -0.57310 Alpha occ. eigenvalues -- -0.57028 -0.53485 -0.52343 -0.50926 -0.50238 Alpha occ. eigenvalues -- -0.48756 -0.48137 -0.47385 -0.45768 -0.45643 Alpha occ. eigenvalues -- -0.43619 -0.42495 -0.38930 -0.38057 -0.37152 Alpha occ. eigenvalues -- -0.35367 Alpha virt. eigenvalues -- 0.02552 0.03348 0.03636 0.04247 0.05204 Alpha virt. eigenvalues -- 0.05277 0.05589 0.06074 0.06487 0.07579 Alpha virt. eigenvalues -- 0.07671 0.07981 0.08833 0.10135 0.10364 Alpha virt. eigenvalues -- 0.10729 0.11062 0.11411 0.11758 0.12315 Alpha virt. eigenvalues -- 0.12689 0.13117 0.13511 0.13633 0.14082 Alpha virt. eigenvalues -- 0.14217 0.14911 0.15048 0.15383 0.15670 Alpha virt. eigenvalues -- 0.16276 0.16758 0.17198 0.17569 0.18141 Alpha virt. eigenvalues -- 0.18648 0.19069 0.19454 0.20329 0.21115 Alpha virt. eigenvalues -- 0.21496 0.21877 0.22640 0.23056 0.23295 Alpha virt. eigenvalues -- 0.23732 0.23855 0.24302 0.25188 0.25459 Alpha virt. eigenvalues -- 0.25698 0.25924 0.26440 0.26698 0.27119 Alpha virt. eigenvalues -- 0.27809 0.28312 0.28411 0.29160 0.29981 Alpha virt. eigenvalues -- 0.30234 0.30729 0.31031 0.31563 0.32073 Alpha virt. eigenvalues -- 0.32505 0.33004 0.33244 0.33891 0.33992 Alpha virt. eigenvalues -- 0.34383 0.34692 0.35666 0.36093 0.36893 Alpha virt. eigenvalues -- 0.37220 0.37792 0.38223 0.38363 0.38591 Alpha virt. eigenvalues -- 0.38956 0.39416 0.39593 0.40038 0.40344 Alpha virt. eigenvalues -- 0.40877 0.41942 0.42249 0.42641 0.42752 Alpha virt. eigenvalues -- 0.43189 0.43639 0.44747 0.45089 0.45338 Alpha virt. eigenvalues -- 0.45617 0.46155 0.46282 0.46981 0.47265 Alpha virt. eigenvalues -- 0.47662 0.48434 0.48846 0.49112 0.49615 Alpha virt. eigenvalues -- 0.50289 0.50436 0.50781 0.50967 0.51642 Alpha virt. eigenvalues -- 0.52086 0.52779 0.53211 0.53412 0.54308 Alpha virt. eigenvalues -- 0.54823 0.55224 0.55753 0.56378 0.56747 Alpha virt. eigenvalues -- 0.57210 0.57439 0.58572 0.58714 0.59429 Alpha virt. eigenvalues -- 0.60197 0.60720 0.61225 0.61714 0.62223 Alpha virt. eigenvalues -- 0.62532 0.62992 0.63412 0.64296 0.64704 Alpha virt. eigenvalues -- 0.64889 0.65911 0.66331 0.67133 0.68383 Alpha virt. eigenvalues -- 0.68673 0.69086 0.70226 0.70485 0.71036 Alpha virt. eigenvalues -- 0.71873 0.72420 0.73241 0.73848 0.74295 Alpha virt. eigenvalues -- 0.75502 0.75997 0.76591 0.76701 0.77645 Alpha virt. eigenvalues -- 0.77685 0.78696 0.79738 0.79903 0.80736 Alpha virt. eigenvalues -- 0.81118 0.81463 0.82637 0.83273 0.83594 Alpha virt. eigenvalues -- 0.83871 0.84315 0.85483 0.85883 0.86132 Alpha virt. eigenvalues -- 0.87470 0.88166 0.88726 0.88958 0.89024 Alpha virt. eigenvalues -- 0.89931 0.90333 0.90826 0.91188 0.91524 Alpha virt. eigenvalues -- 0.92032 0.92302 0.92388 0.92968 0.93412 Alpha virt. eigenvalues -- 0.94381 0.95309 0.96081 0.96272 0.96905 Alpha virt. eigenvalues -- 0.97649 0.98313 0.98826 0.99424 1.00093 Alpha virt. eigenvalues -- 1.00676 1.00950 1.01732 1.01973 1.03144 Alpha virt. eigenvalues -- 1.03857 1.04298 1.04870 1.05246 1.05687 Alpha virt. eigenvalues -- 1.06832 1.07483 1.07996 1.08102 1.09090 Alpha virt. eigenvalues -- 1.09334 1.10035 1.11825 1.12258 1.12609 Alpha virt. eigenvalues -- 1.13286 1.13944 1.14344 1.14455 1.15518 Alpha virt. eigenvalues -- 1.16737 1.16931 1.17648 1.18218 1.18622 Alpha virt. eigenvalues -- 1.19082 1.19562 1.20220 1.21009 1.21666 Alpha virt. eigenvalues -- 1.22845 1.23176 1.24072 1.24541 1.25119 Alpha virt. eigenvalues -- 1.25757 1.26547 1.27674 1.28861 1.29467 Alpha virt. eigenvalues -- 1.30481 1.31238 1.31853 1.32270 1.32529 Alpha virt. eigenvalues -- 1.33553 1.34166 1.34970 1.35682 1.36806 Alpha virt. eigenvalues -- 1.37451 1.37826 1.38840 1.39353 1.39801 Alpha virt. eigenvalues -- 1.40151 1.41134 1.41604 1.42221 1.43030 Alpha virt. eigenvalues -- 1.43714 1.44185 1.45263 1.45764 1.47010 Alpha virt. eigenvalues -- 1.47527 1.48361 1.49087 1.49535 1.50330 Alpha virt. eigenvalues -- 1.51081 1.51387 1.52188 1.52487 1.53119 Alpha virt. eigenvalues -- 1.55246 1.55485 1.56058 1.56522 1.57135 Alpha virt. eigenvalues -- 1.57410 1.57564 1.58880 1.59537 1.59943 Alpha virt. eigenvalues -- 1.60785 1.60892 1.61355 1.62171 1.62730 Alpha virt. eigenvalues -- 1.63740 1.64512 1.65247 1.65792 1.66516 Alpha virt. eigenvalues -- 1.66905 1.67273 1.68582 1.68886 1.69658 Alpha virt. eigenvalues -- 1.69882 1.70488 1.71033 1.71842 1.72146 Alpha virt. eigenvalues -- 1.72478 1.74239 1.74664 1.74953 1.75886 Alpha virt. eigenvalues -- 1.77104 1.78186 1.78703 1.79523 1.80480 Alpha virt. eigenvalues -- 1.81266 1.81540 1.82060 1.82839 1.83579 Alpha virt. eigenvalues -- 1.85016 1.85345 1.85864 1.86714 1.86899 Alpha virt. eigenvalues -- 1.87386 1.88259 1.89920 1.91136 1.91417 Alpha virt. eigenvalues -- 1.92392 1.93357 1.94133 1.95625 1.95816 Alpha virt. eigenvalues -- 1.96614 1.97055 1.97780 1.99097 1.99288 Alpha virt. eigenvalues -- 2.00722 2.01741 2.02211 2.03087 2.04345 Alpha virt. eigenvalues -- 2.05388 2.05931 2.06755 2.06980 2.09006 Alpha virt. eigenvalues -- 2.09186 2.09837 2.11218 2.11568 2.12486 Alpha virt. eigenvalues -- 2.13528 2.14636 2.15056 2.16451 2.16991 Alpha virt. eigenvalues -- 2.17816 2.18152 2.19094 2.20741 2.21730 Alpha virt. eigenvalues -- 2.22587 2.23159 2.23349 2.24361 2.25328 Alpha virt. eigenvalues -- 2.25888 2.26027 2.27621 2.28019 2.30213 Alpha virt. eigenvalues -- 2.31499 2.31656 2.32749 2.34448 2.35457 Alpha virt. eigenvalues -- 2.36034 2.37664 2.37831 2.38934 2.40634 Alpha virt. eigenvalues -- 2.41167 2.42041 2.43989 2.46096 2.46861 Alpha virt. eigenvalues -- 2.48245 2.48824 2.50931 2.51982 2.53241 Alpha virt. eigenvalues -- 2.53381 2.54227 2.56571 2.58219 2.59627 Alpha virt. eigenvalues -- 2.60415 2.62029 2.63709 2.64656 2.65412 Alpha virt. eigenvalues -- 2.68701 2.69130 2.71221 2.72390 2.74565 Alpha virt. eigenvalues -- 2.78080 2.78676 2.79843 2.80742 2.82223 Alpha virt. eigenvalues -- 2.82972 2.85080 2.86346 2.87354 2.89608 Alpha virt. eigenvalues -- 2.92911 2.93792 2.95540 2.97177 2.98699 Alpha virt. eigenvalues -- 3.01377 3.04299 3.05318 3.05624 3.07544 Alpha virt. eigenvalues -- 3.09316 3.11750 3.14109 3.15444 3.17678 Alpha virt. eigenvalues -- 3.21045 3.22279 3.22693 3.24373 3.24998 Alpha virt. eigenvalues -- 3.26703 3.27574 3.29638 3.30900 3.32984 Alpha virt. eigenvalues -- 3.33794 3.34790 3.37345 3.38385 3.38977 Alpha virt. eigenvalues -- 3.40231 3.42142 3.43232 3.44272 3.45552 Alpha virt. eigenvalues -- 3.46249 3.46670 3.47349 3.48708 3.49277 Alpha virt. eigenvalues -- 3.49911 3.51101 3.52350 3.53445 3.53700 Alpha virt. eigenvalues -- 3.55792 3.56457 3.58474 3.58983 3.59587 Alpha virt. eigenvalues -- 3.61992 3.62722 3.63492 3.64613 3.65541 Alpha virt. eigenvalues -- 3.66111 3.66859 3.69319 3.69666 3.70706 Alpha virt. eigenvalues -- 3.72244 3.72689 3.73809 3.76007 3.76996 Alpha virt. eigenvalues -- 3.77395 3.77824 3.78802 3.80654 3.80879 Alpha virt. eigenvalues -- 3.82132 3.83450 3.84973 3.86131 3.86794 Alpha virt. eigenvalues -- 3.88606 3.90273 3.91078 3.91692 3.92578 Alpha virt. eigenvalues -- 3.93567 3.94684 3.95827 3.96268 3.96899 Alpha virt. eigenvalues -- 3.98615 4.00699 4.01989 4.03302 4.03973 Alpha virt. eigenvalues -- 4.05017 4.05631 4.07036 4.07851 4.08493 Alpha virt. eigenvalues -- 4.09691 4.11084 4.13065 4.13471 4.14071 Alpha virt. eigenvalues -- 4.15609 4.16640 4.18949 4.19905 4.20505 Alpha virt. eigenvalues -- 4.21411 4.23097 4.23890 4.24634 4.25208 Alpha virt. eigenvalues -- 4.29298 4.30055 4.30390 4.31503 4.32602 Alpha virt. eigenvalues -- 4.33406 4.37671 4.38689 4.39079 4.40859 Alpha virt. eigenvalues -- 4.41765 4.42237 4.44361 4.46194 4.47306 Alpha virt. eigenvalues -- 4.48472 4.49573 4.51018 4.52536 4.54326 Alpha virt. eigenvalues -- 4.56017 4.56952 4.58150 4.59633 4.59918 Alpha virt. eigenvalues -- 4.60529 4.61112 4.63295 4.63600 4.65024 Alpha virt. eigenvalues -- 4.67278 4.67877 4.68836 4.70416 4.71302 Alpha virt. eigenvalues -- 4.72722 4.75142 4.75511 4.77194 4.78299 Alpha virt. eigenvalues -- 4.79917 4.81038 4.82434 4.84041 4.85897 Alpha virt. eigenvalues -- 4.86305 4.87908 4.88686 4.91049 4.92237 Alpha virt. eigenvalues -- 4.93238 4.95040 4.98213 4.98538 4.99647 Alpha virt. eigenvalues -- 5.02661 5.04206 5.04957 5.06523 5.07731 Alpha virt. eigenvalues -- 5.08230 5.10827 5.11020 5.13404 5.14209 Alpha virt. eigenvalues -- 5.14320 5.15656 5.16674 5.18512 5.19149 Alpha virt. eigenvalues -- 5.21030 5.21875 5.23440 5.25028 5.27404 Alpha virt. eigenvalues -- 5.28075 5.29551 5.30765 5.32709 5.33148 Alpha virt. eigenvalues -- 5.34496 5.35008 5.37239 5.39653 5.41051 Alpha virt. eigenvalues -- 5.42620 5.44151 5.46421 5.47866 5.49526 Alpha virt. eigenvalues -- 5.50537 5.51955 5.52920 5.55978 5.59411 Alpha virt. eigenvalues -- 5.61599 5.63339 5.64573 5.69086 5.69944 Alpha virt. eigenvalues -- 5.71019 5.77188 5.79755 5.82761 5.85271 Alpha virt. eigenvalues -- 5.86225 5.87425 5.89735 5.91449 5.93697 Alpha virt. eigenvalues -- 5.94482 5.95688 5.96723 5.97448 6.00882 Alpha virt. eigenvalues -- 6.03785 6.06370 6.10944 6.12922 6.13397 Alpha virt. eigenvalues -- 6.16438 6.23162 6.25147 6.31625 6.32480 Alpha virt. eigenvalues -- 6.35163 6.40527 6.44202 6.48078 6.48427 Alpha virt. eigenvalues -- 6.50679 6.53199 6.54063 6.57032 6.58121 Alpha virt. eigenvalues -- 6.59740 6.61442 6.63312 6.64035 6.66716 Alpha virt. eigenvalues -- 6.68280 6.71207 6.71699 6.74843 6.79018 Alpha virt. eigenvalues -- 6.80945 6.84552 6.86072 6.87172 6.91636 Alpha virt. eigenvalues -- 6.93397 6.97064 7.02026 7.03329 7.05852 Alpha virt. eigenvalues -- 7.07336 7.08503 7.11091 7.16527 7.17221 Alpha virt. eigenvalues -- 7.20635 7.21812 7.28381 7.29191 7.31329 Alpha virt. eigenvalues -- 7.39370 7.40878 7.46352 7.50237 7.54731 Alpha virt. eigenvalues -- 7.72455 7.81304 7.85044 7.90755 8.00509 Alpha virt. eigenvalues -- 8.32489 8.41378 8.48906 13.82931 15.25053 Alpha virt. eigenvalues -- 15.93276 16.07915 17.66680 17.80932 18.11177 Alpha virt. eigenvalues -- 18.40663 19.12114 19.78375 Beta occ. eigenvalues -- -19.37801 -19.32204 -19.30781 -19.29549 -10.36656 Beta occ. eigenvalues -- -10.35866 -10.30121 -10.30102 -10.28935 -10.27735 Beta occ. eigenvalues -- -1.29516 -1.22926 -1.01885 -0.97765 -0.89794 Beta occ. eigenvalues -- -0.85204 -0.81329 -0.80133 -0.71421 -0.67623 Beta occ. eigenvalues -- -0.62714 -0.60592 -0.58965 -0.58427 -0.56635 Beta occ. eigenvalues -- -0.54576 -0.52538 -0.51578 -0.50579 -0.49454 Beta occ. eigenvalues -- -0.48733 -0.47997 -0.47361 -0.45692 -0.44401 Beta occ. eigenvalues -- -0.42948 -0.42454 -0.37554 -0.36957 -0.35277 Beta virt. eigenvalues -- -0.04867 0.02552 0.03361 0.03635 0.04271 Beta virt. eigenvalues -- 0.05224 0.05288 0.05625 0.06161 0.06513 Beta virt. eigenvalues -- 0.07591 0.07687 0.08000 0.08872 0.10168 Beta virt. eigenvalues -- 0.10394 0.10751 0.11069 0.11439 0.11785 Beta virt. eigenvalues -- 0.12365 0.12702 0.13155 0.13638 0.13741 Beta virt. eigenvalues -- 0.14123 0.14277 0.14920 0.15126 0.15570 Beta virt. eigenvalues -- 0.15764 0.16286 0.16822 0.17248 0.17632 Beta virt. eigenvalues -- 0.18171 0.18722 0.19207 0.19533 0.20506 Beta virt. eigenvalues -- 0.21139 0.21667 0.22104 0.22745 0.23124 Beta virt. eigenvalues -- 0.23325 0.23761 0.23922 0.24360 0.25328 Beta virt. eigenvalues -- 0.25539 0.25915 0.26171 0.26594 0.26855 Beta virt. eigenvalues -- 0.27213 0.27903 0.28395 0.28494 0.29377 Beta virt. eigenvalues -- 0.30035 0.30304 0.30794 0.31126 0.31596 Beta virt. eigenvalues -- 0.32160 0.32540 0.33006 0.33272 0.33886 Beta virt. eigenvalues -- 0.34016 0.34434 0.34733 0.35705 0.36114 Beta virt. eigenvalues -- 0.36910 0.37230 0.37857 0.38250 0.38392 Beta virt. eigenvalues -- 0.38623 0.38988 0.39429 0.39621 0.40046 Beta virt. eigenvalues -- 0.40370 0.40925 0.41972 0.42304 0.42677 Beta virt. eigenvalues -- 0.42763 0.43246 0.43673 0.44782 0.45085 Beta virt. eigenvalues -- 0.45349 0.45634 0.46180 0.46295 0.47006 Beta virt. eigenvalues -- 0.47306 0.47695 0.48451 0.48880 0.49154 Beta virt. eigenvalues -- 0.49640 0.50315 0.50448 0.50807 0.51011 Beta virt. eigenvalues -- 0.51653 0.52106 0.52788 0.53232 0.53424 Beta virt. eigenvalues -- 0.54311 0.54847 0.55235 0.55759 0.56397 Beta virt. eigenvalues -- 0.56790 0.57229 0.57470 0.58599 0.58732 Beta virt. eigenvalues -- 0.59429 0.60223 0.60774 0.61263 0.61768 Beta virt. eigenvalues -- 0.62254 0.62553 0.63014 0.63428 0.64407 Beta virt. eigenvalues -- 0.64758 0.64945 0.65970 0.66366 0.67206 Beta virt. eigenvalues -- 0.68432 0.68754 0.69104 0.70230 0.70516 Beta virt. eigenvalues -- 0.71055 0.71925 0.72458 0.73291 0.73882 Beta virt. eigenvalues -- 0.74393 0.75588 0.76163 0.76679 0.76795 Beta virt. eigenvalues -- 0.77682 0.77809 0.78743 0.79789 0.80134 Beta virt. eigenvalues -- 0.80961 0.81203 0.81538 0.82732 0.83347 Beta virt. eigenvalues -- 0.83671 0.83885 0.84390 0.85495 0.85984 Beta virt. eigenvalues -- 0.86205 0.87562 0.88229 0.88778 0.89021 Beta virt. eigenvalues -- 0.89059 0.89977 0.90381 0.90874 0.91260 Beta virt. eigenvalues -- 0.91581 0.92107 0.92348 0.92430 0.93072 Beta virt. eigenvalues -- 0.93446 0.94449 0.95390 0.96178 0.96303 Beta virt. eigenvalues -- 0.96931 0.97721 0.98352 0.98897 0.99483 Beta virt. eigenvalues -- 1.00173 1.00692 1.00992 1.01828 1.02057 Beta virt. eigenvalues -- 1.03186 1.03884 1.04403 1.04902 1.05323 Beta virt. eigenvalues -- 1.05758 1.06901 1.07545 1.08039 1.08146 Beta virt. eigenvalues -- 1.09117 1.09423 1.10097 1.11925 1.12312 Beta virt. eigenvalues -- 1.12649 1.13308 1.13970 1.14362 1.14532 Beta virt. eigenvalues -- 1.15592 1.16787 1.17051 1.17685 1.18269 Beta virt. eigenvalues -- 1.18688 1.19125 1.19694 1.20283 1.21051 Beta virt. eigenvalues -- 1.21739 1.22894 1.23209 1.24133 1.24567 Beta virt. eigenvalues -- 1.25181 1.25808 1.26615 1.27739 1.28907 Beta virt. eigenvalues -- 1.29515 1.30508 1.31293 1.31892 1.32292 Beta virt. eigenvalues -- 1.32563 1.33644 1.34244 1.35066 1.35742 Beta virt. eigenvalues -- 1.36827 1.37511 1.37890 1.38867 1.39395 Beta virt. eigenvalues -- 1.39884 1.40308 1.41247 1.41659 1.42242 Beta virt. eigenvalues -- 1.43058 1.43741 1.44266 1.45305 1.45884 Beta virt. eigenvalues -- 1.47058 1.47676 1.48411 1.49164 1.49650 Beta virt. eigenvalues -- 1.50411 1.51145 1.51457 1.52295 1.52510 Beta virt. eigenvalues -- 1.53243 1.55293 1.55561 1.56113 1.56580 Beta virt. eigenvalues -- 1.57195 1.57462 1.57619 1.58935 1.59584 Beta virt. eigenvalues -- 1.59967 1.60803 1.60973 1.61463 1.62200 Beta virt. eigenvalues -- 1.62780 1.63777 1.64525 1.65267 1.65841 Beta virt. eigenvalues -- 1.66564 1.66949 1.67313 1.68644 1.68937 Beta virt. eigenvalues -- 1.69751 1.69908 1.70542 1.71073 1.71900 Beta virt. eigenvalues -- 1.72185 1.72565 1.74263 1.74770 1.75059 Beta virt. eigenvalues -- 1.75990 1.77147 1.78249 1.78787 1.79554 Beta virt. eigenvalues -- 1.80574 1.81311 1.81615 1.82101 1.82875 Beta virt. eigenvalues -- 1.83645 1.85096 1.85411 1.86067 1.86813 Beta virt. eigenvalues -- 1.86976 1.87453 1.88344 1.90032 1.91262 Beta virt. eigenvalues -- 1.91512 1.92463 1.93674 1.94234 1.95724 Beta virt. eigenvalues -- 1.96014 1.96695 1.97119 1.97847 1.99242 Beta virt. eigenvalues -- 1.99463 2.00881 2.01789 2.02435 2.03307 Beta virt. eigenvalues -- 2.04615 2.05480 2.06016 2.06895 2.07068 Beta virt. eigenvalues -- 2.09092 2.09381 2.09902 2.11354 2.11704 Beta virt. eigenvalues -- 2.12588 2.13629 2.14760 2.15209 2.16785 Beta virt. eigenvalues -- 2.17305 2.18064 2.18664 2.19233 2.21186 Beta virt. eigenvalues -- 2.21834 2.22738 2.23370 2.23774 2.24850 Beta virt. eigenvalues -- 2.25503 2.26054 2.26331 2.27973 2.28363 Beta virt. eigenvalues -- 2.30390 2.31586 2.31927 2.32950 2.34660 Beta virt. eigenvalues -- 2.35697 2.36406 2.37929 2.38071 2.39172 Beta virt. eigenvalues -- 2.40987 2.41341 2.42143 2.44262 2.46333 Beta virt. eigenvalues -- 2.47014 2.48405 2.49018 2.51231 2.52176 Beta virt. eigenvalues -- 2.53488 2.53725 2.54423 2.56745 2.58369 Beta virt. eigenvalues -- 2.59791 2.60707 2.62181 2.63829 2.64771 Beta virt. eigenvalues -- 2.65721 2.69067 2.69405 2.71476 2.72523 Beta virt. eigenvalues -- 2.74974 2.78169 2.79025 2.80108 2.80964 Beta virt. eigenvalues -- 2.82335 2.83089 2.85284 2.86600 2.87596 Beta virt. eigenvalues -- 2.89885 2.93282 2.94041 2.95708 2.97304 Beta virt. eigenvalues -- 2.98798 3.01483 3.04383 3.05499 3.06015 Beta virt. eigenvalues -- 3.07716 3.09413 3.12023 3.14238 3.15646 Beta virt. eigenvalues -- 3.17752 3.21603 3.22419 3.22986 3.24593 Beta virt. eigenvalues -- 3.25385 3.26998 3.27952 3.29803 3.30986 Beta virt. eigenvalues -- 3.33372 3.33869 3.34856 3.37485 3.38591 Beta virt. eigenvalues -- 3.39026 3.40445 3.42179 3.43638 3.44457 Beta virt. eigenvalues -- 3.45664 3.46316 3.46726 3.47381 3.48769 Beta virt. eigenvalues -- 3.49372 3.49995 3.51212 3.52374 3.53467 Beta virt. eigenvalues -- 3.53802 3.55810 3.56578 3.58528 3.59030 Beta virt. eigenvalues -- 3.59656 3.62044 3.62818 3.63608 3.64689 Beta virt. eigenvalues -- 3.65571 3.66149 3.66898 3.69355 3.69715 Beta virt. eigenvalues -- 3.70752 3.72273 3.72740 3.73834 3.76036 Beta virt. eigenvalues -- 3.77024 3.77428 3.77861 3.78837 3.80680 Beta virt. eigenvalues -- 3.80934 3.82174 3.83478 3.85023 3.86234 Beta virt. eigenvalues -- 3.86852 3.88682 3.90312 3.91122 3.91798 Beta virt. eigenvalues -- 3.92620 3.93595 3.94750 3.95867 3.96363 Beta virt. eigenvalues -- 3.96949 3.98640 4.00763 4.02083 4.03353 Beta virt. eigenvalues -- 4.04054 4.05077 4.05655 4.07131 4.07953 Beta virt. eigenvalues -- 4.08527 4.09768 4.11153 4.13224 4.13597 Beta virt. eigenvalues -- 4.14199 4.15698 4.16677 4.19116 4.19949 Beta virt. eigenvalues -- 4.20602 4.21500 4.23273 4.24086 4.24714 Beta virt. eigenvalues -- 4.25296 4.29467 4.30122 4.30422 4.31607 Beta virt. eigenvalues -- 4.33561 4.33666 4.37829 4.38773 4.39244 Beta virt. eigenvalues -- 4.41069 4.41964 4.42547 4.44766 4.46356 Beta virt. eigenvalues -- 4.47448 4.48847 4.49636 4.51092 4.52635 Beta virt. eigenvalues -- 4.54464 4.56583 4.57277 4.58254 4.59810 Beta virt. eigenvalues -- 4.60000 4.60696 4.61394 4.63420 4.63788 Beta virt. eigenvalues -- 4.65247 4.67616 4.67920 4.68887 4.70883 Beta virt. eigenvalues -- 4.71507 4.73277 4.75252 4.75594 4.77241 Beta virt. eigenvalues -- 4.78700 4.80024 4.81201 4.82617 4.84108 Beta virt. eigenvalues -- 4.85997 4.86508 4.88191 4.88795 4.91138 Beta virt. eigenvalues -- 4.92503 4.93577 4.95110 4.98333 4.98691 Beta virt. eigenvalues -- 4.99732 5.02706 5.04309 5.05011 5.06635 Beta virt. eigenvalues -- 5.07854 5.08308 5.10866 5.11096 5.13556 Beta virt. eigenvalues -- 5.14260 5.14384 5.15706 5.16770 5.18620 Beta virt. eigenvalues -- 5.19210 5.21084 5.21964 5.23501 5.25084 Beta virt. eigenvalues -- 5.27447 5.28099 5.29632 5.30818 5.32775 Beta virt. eigenvalues -- 5.33213 5.34549 5.35036 5.37304 5.39700 Beta virt. eigenvalues -- 5.41107 5.42666 5.44228 5.46461 5.47916 Beta virt. eigenvalues -- 5.49580 5.50568 5.51999 5.52991 5.56093 Beta virt. eigenvalues -- 5.59484 5.61653 5.63382 5.64687 5.69231 Beta virt. eigenvalues -- 5.70059 5.71075 5.77439 5.80049 5.82958 Beta virt. eigenvalues -- 5.85544 5.86281 5.87698 5.89950 5.91785 Beta virt. eigenvalues -- 5.94062 5.94736 5.96386 5.97127 5.97891 Beta virt. eigenvalues -- 6.01577 6.04798 6.06467 6.11496 6.13113 Beta virt. eigenvalues -- 6.13482 6.16533 6.24011 6.26089 6.33343 Beta virt. eigenvalues -- 6.33899 6.36492 6.41587 6.46503 6.49090 Beta virt. eigenvalues -- 6.50084 6.51409 6.54038 6.54884 6.57261 Beta virt. eigenvalues -- 6.58387 6.60000 6.61679 6.64450 6.65723 Beta virt. eigenvalues -- 6.67523 6.68750 6.71826 6.73842 6.75232 Beta virt. eigenvalues -- 6.79519 6.82447 6.84879 6.87182 6.89675 Beta virt. eigenvalues -- 6.94103 6.96038 7.00549 7.02632 7.04718 Beta virt. eigenvalues -- 7.06742 7.07708 7.09079 7.11438 7.17504 Beta virt. eigenvalues -- 7.19999 7.21244 7.22587 7.28962 7.31902 Beta virt. eigenvalues -- 7.32443 7.39455 7.42350 7.48595 7.50828 Beta virt. eigenvalues -- 7.55198 7.72577 7.81432 7.85804 7.90917 Beta virt. eigenvalues -- 8.01728 8.32522 8.42294 8.48976 13.85702 Beta virt. eigenvalues -- 15.26510 15.93327 16.07951 17.66678 17.80938 Beta virt. eigenvalues -- 18.11182 18.40673 19.12096 19.78400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.485612 0.374351 -0.026114 -0.040501 -0.095768 -0.056683 2 C 0.374351 7.063065 0.411813 0.577368 -0.890116 -0.067672 3 H -0.026114 0.411813 0.437480 -0.020642 -0.025802 -0.027508 4 H -0.040501 0.577368 -0.020642 0.530858 -0.189330 0.020847 5 C -0.095768 -0.890116 -0.025802 -0.189330 6.733869 -0.318674 6 C -0.056683 -0.067672 -0.027508 0.020847 -0.318674 6.782735 7 H 0.000210 0.054089 0.019331 0.000249 -0.028957 0.504159 8 H 0.017017 0.015404 -0.045380 0.002653 -0.147066 0.226202 9 C -0.015594 -0.087749 0.015020 0.003763 0.061489 -0.363448 10 H -0.000619 -0.019066 -0.000304 -0.003496 0.098617 -0.013131 11 C -0.009077 0.011124 -0.005015 0.006059 -0.135745 0.041258 12 H -0.002999 0.001825 -0.000527 0.000802 -0.012442 -0.032703 13 H -0.000978 0.007095 0.000140 0.000863 0.006245 0.001990 14 H -0.003078 -0.003621 -0.000944 0.000348 -0.011553 -0.005305 15 C 0.030639 -0.165058 -0.032061 -0.062430 -0.836440 0.119530 16 H 0.000905 -0.037516 -0.006040 -0.005966 0.014523 -0.023093 17 H 0.003179 0.015649 -0.000261 -0.002244 -0.121573 -0.033443 18 H -0.002455 -0.035945 -0.001172 -0.009890 -0.045921 0.000361 19 O 0.035041 0.099191 -0.005485 0.020104 -0.480860 0.070721 20 O -0.000873 0.002119 0.002242 -0.005232 -0.069261 -0.042992 21 H -0.000255 0.006669 0.000630 0.000297 0.000404 0.015960 22 O 0.002248 0.005914 -0.000455 -0.001068 0.020853 0.066330 23 O -0.001355 -0.005283 -0.000185 0.000427 -0.007007 0.034274 7 8 9 10 11 12 1 H 0.000210 0.017017 -0.015594 -0.000619 -0.009077 -0.002999 2 C 0.054089 0.015404 -0.087749 -0.019066 0.011124 0.001825 3 H 0.019331 -0.045380 0.015020 -0.000304 -0.005015 -0.000527 4 H 0.000249 0.002653 0.003763 -0.003496 0.006059 0.000802 5 C -0.028957 -0.147066 0.061489 0.098617 -0.135745 -0.012442 6 C 0.504159 0.226202 -0.363448 -0.013131 0.041258 -0.032703 7 H 1.057222 -0.298846 -0.177863 -0.011090 -0.027127 -0.013226 8 H -0.298846 1.030343 -0.262345 -0.014316 -0.023037 -0.026007 9 C -0.177863 -0.262345 6.714834 0.294490 -0.466785 -0.028570 10 H -0.011090 -0.014316 0.294490 0.616301 -0.223655 -0.018069 11 C -0.027127 -0.023037 -0.466785 -0.223655 6.653617 0.461317 12 H -0.013226 -0.026007 -0.028570 -0.018069 0.461317 0.412404 13 H 0.012654 -0.003390 -0.002579 0.020415 0.312714 -0.024685 14 H -0.009527 0.009250 -0.092865 -0.053195 0.555763 0.023400 15 C -0.163696 0.039750 -0.038538 -0.008042 0.015530 0.003629 16 H -0.005884 -0.019240 0.002695 0.001443 -0.000149 0.000186 17 H -0.044613 0.002822 0.012002 -0.000841 0.000504 0.000219 18 H -0.005608 -0.001626 0.008755 -0.000393 0.000876 0.000277 19 O 0.025990 0.015737 0.033369 -0.012854 -0.015481 -0.002554 20 O 0.016698 0.012675 -0.007318 -0.007623 0.000362 -0.000101 21 H -0.032026 0.006258 0.011250 0.012742 0.003672 0.000351 22 O 0.049327 0.037264 -0.345681 -0.058363 0.046759 0.012604 23 O -0.094897 0.023346 -0.064501 0.041209 0.000615 -0.004779 13 14 15 16 17 18 1 H -0.000978 -0.003078 0.030639 0.000905 0.003179 -0.002455 2 C 0.007095 -0.003621 -0.165058 -0.037516 0.015649 -0.035945 3 H 0.000140 -0.000944 -0.032061 -0.006040 -0.000261 -0.001172 4 H 0.000863 0.000348 -0.062430 -0.005966 -0.002244 -0.009890 5 C 0.006245 -0.011553 -0.836440 0.014523 -0.121573 -0.045921 6 C 0.001990 -0.005305 0.119530 -0.023093 -0.033443 0.000361 7 H 0.012654 -0.009527 -0.163696 -0.005884 -0.044613 -0.005608 8 H -0.003390 0.009250 0.039750 -0.019240 0.002822 -0.001626 9 C -0.002579 -0.092865 -0.038538 0.002695 0.012002 0.008755 10 H 0.020415 -0.053195 -0.008042 0.001443 -0.000841 -0.000393 11 C 0.312714 0.555763 0.015530 -0.000149 0.000504 0.000876 12 H -0.024685 0.023400 0.003629 0.000186 0.000219 0.000277 13 H 0.374894 -0.034219 -0.000875 -0.000197 -0.000127 0.000130 14 H -0.034219 0.430004 0.001031 -0.000127 0.000175 0.000078 15 C -0.000875 0.001031 7.292960 0.441239 0.495111 0.452398 16 H -0.000197 -0.000127 0.441239 0.392344 0.008582 -0.005571 17 H -0.000127 0.000175 0.495111 0.008582 0.384309 -0.003622 18 H 0.000130 0.000078 0.452398 -0.005571 -0.003622 0.413412 19 O 0.001575 -0.001072 0.004489 -0.013664 0.010345 -0.018114 20 O -0.000298 -0.000224 -0.006825 -0.001643 -0.007807 0.002300 21 H -0.000564 0.000262 0.000553 -0.001611 -0.000491 0.001641 22 O -0.003453 0.031637 -0.003699 -0.000797 -0.001086 -0.000623 23 O -0.000224 -0.004197 0.005919 0.000800 0.000131 0.000349 19 20 21 22 23 1 H 0.035041 -0.000873 -0.000255 0.002248 -0.001355 2 C 0.099191 0.002119 0.006669 0.005914 -0.005283 3 H -0.005485 0.002242 0.000630 -0.000455 -0.000185 4 H 0.020104 -0.005232 0.000297 -0.001068 0.000427 5 C -0.480860 -0.069261 0.000404 0.020853 -0.007007 6 C 0.070721 -0.042992 0.015960 0.066330 0.034274 7 H 0.025990 0.016698 -0.032026 0.049327 -0.094897 8 H 0.015737 0.012675 0.006258 0.037264 0.023346 9 C 0.033369 -0.007318 0.011250 -0.345681 -0.064501 10 H -0.012854 -0.007623 0.012742 -0.058363 0.041209 11 C -0.015481 0.000362 0.003672 0.046759 0.000615 12 H -0.002554 -0.000101 0.000351 0.012604 -0.004779 13 H 0.001575 -0.000298 -0.000564 -0.003453 -0.000224 14 H -0.001072 -0.000224 0.000262 0.031637 -0.004197 15 C 0.004489 -0.006825 0.000553 -0.003699 0.005919 16 H -0.013664 -0.001643 -0.001611 -0.000797 0.000800 17 H 0.010345 -0.007807 -0.000491 -0.001086 0.000131 18 H -0.018114 0.002300 0.001641 -0.000623 0.000349 19 O 9.065068 -0.210735 0.013525 0.016876 -0.005726 20 O -0.210735 8.678190 0.170400 0.001510 -0.027308 21 H 0.013525 0.170400 0.489298 -0.009255 0.010958 22 O 0.016876 0.001510 -0.009255 8.740939 -0.306741 23 O -0.005726 -0.027308 0.010958 -0.306741 8.785898 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002921 0.001806 0.001629 0.000214 -0.006135 0.003271 2 C 0.001806 0.018828 0.007391 0.000695 -0.012954 0.003383 3 H 0.001629 0.007391 0.001326 0.000755 -0.007700 0.001871 4 H 0.000214 0.000695 0.000755 -0.002239 0.001140 -0.000603 5 C -0.006135 -0.012954 -0.007700 0.001140 0.024960 -0.000084 6 C 0.003271 0.003383 0.001871 -0.000603 -0.000084 0.062054 7 H 0.005300 0.017730 0.002382 -0.000131 -0.031687 -0.011739 8 H -0.005732 -0.023661 -0.002250 -0.000184 0.022749 -0.034898 9 C 0.004542 0.002687 -0.002108 -0.000945 -0.013378 0.004125 10 H -0.001330 -0.003384 -0.001563 -0.000359 0.009991 -0.004914 11 C -0.002081 0.000904 0.000685 0.000462 -0.000120 -0.003528 12 H 0.000108 0.000731 -0.000008 0.000040 0.000796 0.000148 13 H 0.001029 0.000575 0.000237 0.000041 -0.001337 0.008644 14 H -0.001218 -0.000330 0.000049 0.000050 0.000818 -0.006323 15 C -0.002469 -0.011199 -0.002280 0.000424 0.009553 -0.005364 16 H -0.000099 -0.000299 -0.000308 -0.000141 -0.000827 0.000295 17 H -0.000465 -0.001297 -0.000206 0.000024 0.003557 -0.002267 18 H 0.000306 0.000841 0.000153 0.000025 -0.002141 0.001425 19 O -0.000504 -0.002644 -0.000123 0.000264 0.001040 0.002400 20 O 0.000037 0.000500 0.000100 0.000110 -0.001391 0.000191 21 H -0.000142 -0.000299 0.000001 0.000012 0.002108 -0.000465 22 O -0.000842 0.000125 0.000089 0.000096 -0.001147 -0.013437 23 O 0.000465 -0.000742 0.000012 -0.000077 0.004542 0.025302 7 8 9 10 11 12 1 H 0.005300 -0.005732 0.004542 -0.001330 -0.002081 0.000108 2 C 0.017730 -0.023661 0.002687 -0.003384 0.000904 0.000731 3 H 0.002382 -0.002250 -0.002108 -0.001563 0.000685 -0.000008 4 H -0.000131 -0.000184 -0.000945 -0.000359 0.000462 0.000040 5 C -0.031687 0.022749 -0.013378 0.009991 -0.000120 0.000796 6 C -0.011739 -0.034898 0.004125 -0.004914 -0.003528 0.000148 7 H 0.195636 -0.096581 -0.039030 -0.020120 -0.002015 -0.000778 8 H -0.096581 0.044160 0.079093 0.020187 -0.003291 0.004260 9 C -0.039030 0.079093 -0.024320 -0.005144 -0.010238 -0.003371 10 H -0.020120 0.020187 -0.005144 0.013792 -0.005073 0.000192 11 C -0.002015 -0.003291 -0.010238 -0.005073 0.021202 -0.000814 12 H -0.000778 0.004260 -0.003371 0.000192 -0.000814 -0.005466 13 H 0.004923 -0.010807 0.003958 -0.003273 -0.005516 0.001834 14 H -0.003106 0.003244 -0.008816 0.002063 0.006581 0.000506 15 C -0.018681 0.010702 0.002534 0.003229 -0.000411 0.000119 16 H -0.001456 0.002465 -0.000941 -0.000003 0.000144 0.000045 17 H -0.005039 0.001376 0.000179 0.000584 0.000158 0.000071 18 H 0.000887 0.000074 -0.000046 -0.000294 0.000017 -0.000026 19 O -0.004658 0.000431 0.001702 0.000959 0.000240 0.000173 20 O 0.001633 -0.001032 0.000958 0.000069 -0.000001 0.000024 21 H -0.004082 0.000187 0.002449 0.000535 0.000210 0.000051 22 O 0.044331 -0.022983 -0.033083 -0.002393 0.009756 0.000031 23 O -0.042732 0.005788 0.027356 -0.006928 -0.003066 -0.000111 13 14 15 16 17 18 1 H 0.001029 -0.001218 -0.002469 -0.000099 -0.000465 0.000306 2 C 0.000575 -0.000330 -0.011199 -0.000299 -0.001297 0.000841 3 H 0.000237 0.000049 -0.002280 -0.000308 -0.000206 0.000153 4 H 0.000041 0.000050 0.000424 -0.000141 0.000024 0.000025 5 C -0.001337 0.000818 0.009553 -0.000827 0.003557 -0.002141 6 C 0.008644 -0.006323 -0.005364 0.000295 -0.002267 0.001425 7 H 0.004923 -0.003106 -0.018681 -0.001456 -0.005039 0.000887 8 H -0.010807 0.003244 0.010702 0.002465 0.001376 0.000074 9 C 0.003958 -0.008816 0.002534 -0.000941 0.000179 -0.000046 10 H -0.003273 0.002063 0.003229 -0.000003 0.000584 -0.000294 11 C -0.005516 0.006581 -0.000411 0.000144 0.000158 0.000017 12 H 0.001834 0.000506 0.000119 0.000045 0.000071 -0.000026 13 H 0.005949 -0.005831 -0.000330 -0.000011 -0.000068 -0.000001 14 H -0.005831 0.008536 0.000115 0.000000 0.000037 0.000006 15 C -0.000330 0.000115 0.013836 0.001606 0.002716 -0.002298 16 H -0.000011 0.000000 0.001606 -0.000718 0.000242 -0.000335 17 H -0.000068 0.000037 0.002716 0.000242 0.001729 -0.001430 18 H -0.000001 0.000006 -0.002298 -0.000335 -0.001430 0.002868 19 O -0.000429 0.000183 -0.000056 0.000420 -0.000504 0.000384 20 O -0.000003 -0.000019 -0.000593 -0.000046 -0.000272 0.000221 21 H 0.000006 -0.000010 0.000235 0.000036 0.000181 -0.000051 22 O -0.001051 0.005900 -0.000632 0.000012 -0.000406 0.000072 23 O 0.000261 -0.000635 0.000190 -0.000019 0.000494 -0.000035 19 20 21 22 23 1 H -0.000504 0.000037 -0.000142 -0.000842 0.000465 2 C -0.002644 0.000500 -0.000299 0.000125 -0.000742 3 H -0.000123 0.000100 0.000001 0.000089 0.000012 4 H 0.000264 0.000110 0.000012 0.000096 -0.000077 5 C 0.001040 -0.001391 0.002108 -0.001147 0.004542 6 C 0.002400 0.000191 -0.000465 -0.013437 0.025302 7 H -0.004658 0.001633 -0.004082 0.044331 -0.042732 8 H 0.000431 -0.001032 0.000187 -0.022983 0.005788 9 C 0.001702 0.000958 0.002449 -0.033083 0.027356 10 H 0.000959 0.000069 0.000535 -0.002393 -0.006928 11 C 0.000240 -0.000001 0.000210 0.009756 -0.003066 12 H 0.000173 0.000024 0.000051 0.000031 -0.000111 13 H -0.000429 -0.000003 0.000006 -0.001051 0.000261 14 H 0.000183 -0.000019 -0.000010 0.005900 -0.000635 15 C -0.000056 -0.000593 0.000235 -0.000632 0.000190 16 H 0.000420 -0.000046 0.000036 0.000012 -0.000019 17 H -0.000504 -0.000272 0.000181 -0.000406 0.000494 18 H 0.000384 0.000221 -0.000051 0.000072 -0.000035 19 O 0.002584 -0.000462 0.000178 -0.000481 0.000975 20 O -0.000462 -0.000180 -0.000189 0.000107 -0.001048 21 H 0.000178 -0.000189 -0.000895 -0.001248 -0.001233 22 O -0.000481 0.000107 -0.001248 0.496795 -0.161493 23 O 0.000975 -0.001048 -0.001233 -0.161493 0.830935 Mulliken charges and spin densities: 1 2 1 H 0.307145 0.000611 2 C -1.333653 -0.000614 3 H 0.311238 0.000134 4 H 0.176162 -0.000327 5 C 2.480513 0.002355 6 C -0.899715 0.029486 7 H 0.173431 -0.009010 8 H 0.402532 -0.006701 9 C 0.796167 -0.011837 10 H 0.359839 -0.003178 11 C -1.204098 0.004208 12 H 0.249647 -0.001446 13 H 0.332873 -0.001198 14 H 0.167979 0.001800 15 C -1.585113 0.000944 16 H 0.258782 0.000064 17 H 0.283080 -0.000603 18 H 0.250363 0.000622 19 O -0.645486 0.002076 20 O -0.498259 -0.001284 21 H 0.299333 -0.002425 22 O -0.301040 0.318119 23 O -0.381721 0.678204 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.539107 -0.000196 5 C 2.480513 0.002355 6 C -0.323752 0.013775 9 C 1.156006 -0.015015 11 C -0.453599 0.003363 15 C -0.792888 0.001026 19 O -0.645486 0.002076 20 O -0.198926 -0.003709 22 O -0.301040 0.318119 23 O -0.381721 0.678204 Electronic spatial extent (au): = 1580.1617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2943 Y= -3.9384 Z= 0.8876 Tot= 4.0479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5543 YY= -63.0695 ZZ= -61.2550 XY= 0.3229 XZ= 2.9502 YZ= 1.1674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5947 YY= -0.1099 ZZ= 1.7046 XY= 0.3229 XZ= 2.9502 YZ= 1.1674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1242 YYY= 8.1852 ZZZ= -1.7150 XYY= -5.9643 XXY= -10.9677 XXZ= -3.2508 XZZ= -6.3230 YZZ= 3.4695 YYZ= 0.8002 XYZ= 3.2107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.2672 YYYY= -652.8869 ZZZZ= -245.5345 XXXY= 14.1701 XXXZ= -1.8024 YYYX= -9.5969 YYYZ= -4.7216 ZZZX= -4.7844 ZZZY= -2.8125 XXYY= -311.6935 XXZZ= -224.2268 YYZZ= -145.8872 XXYZ= 2.2585 YYXZ= 3.4467 ZZXY= -3.5710 N-N= 6.142968926592D+02 E-N=-2.486204782577D+03 KE= 5.340914055136D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08240 0.02940 0.02749 2 C(13) -0.00008 -0.08810 -0.03144 -0.02939 3 H(1) -0.00001 -0.02571 -0.00917 -0.00858 4 H(1) -0.00001 -0.02917 -0.01041 -0.00973 5 C(13) -0.00052 -0.58596 -0.20909 -0.19546 6 C(13) 0.00322 3.61925 1.29144 1.20725 7 H(1) -0.00048 -2.12427 -0.75799 -0.70858 8 H(1) -0.00036 -1.61051 -0.57467 -0.53721 9 C(13) -0.01046 -11.75853 -4.19574 -3.92222 10 H(1) 0.00464 20.72535 7.39532 6.91323 11 C(13) -0.00042 -0.46921 -0.16743 -0.15651 12 H(1) -0.00015 -0.67665 -0.24144 -0.22570 13 H(1) -0.00042 -1.86961 -0.66712 -0.62364 14 H(1) -0.00010 -0.42496 -0.15163 -0.14175 15 C(13) 0.00127 1.42596 0.50882 0.47565 16 H(1) -0.00002 -0.08466 -0.03021 -0.02824 17 H(1) -0.00001 -0.05204 -0.01857 -0.01736 18 H(1) 0.00013 0.57351 0.20464 0.19130 19 O(17) 0.00024 -0.14419 -0.05145 -0.04810 20 O(17) -0.00116 0.70060 0.24999 0.23370 21 H(1) 0.00012 0.54086 0.19299 0.18041 22 O(17) 0.04197 -25.44325 -9.07878 -8.48695 23 O(17) 0.04144 -25.12161 -8.96402 -8.37967 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000400 0.000564 -0.000964 2 Atom 0.001062 0.000094 -0.001156 3 Atom 0.000470 0.000597 -0.001067 4 Atom 0.000891 -0.000198 -0.000693 5 Atom 0.005693 -0.002120 -0.003573 6 Atom 0.015732 -0.009618 -0.006115 7 Atom 0.006989 -0.003988 -0.003001 8 Atom -0.000075 0.001757 -0.001681 9 Atom 0.001067 0.009476 -0.010543 10 Atom -0.001543 0.003724 -0.002182 11 Atom -0.005604 0.010002 -0.004398 12 Atom -0.004280 0.007798 -0.003517 13 Atom -0.002249 0.004427 -0.002178 14 Atom -0.003943 0.007403 -0.003461 15 Atom 0.003125 -0.001695 -0.001430 16 Atom 0.001188 -0.000531 -0.000657 17 Atom 0.002422 -0.001350 -0.001072 18 Atom 0.001600 -0.000784 -0.000816 19 Atom 0.014529 -0.007535 -0.006994 20 Atom 0.003924 -0.003244 -0.000680 21 Atom 0.019594 -0.010451 -0.009144 22 Atom -0.524497 -0.868555 1.393052 23 Atom -0.853195 -1.462610 2.315805 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002158 -0.001134 0.001231 2 Atom -0.001921 -0.000574 0.000604 3 Atom -0.001584 -0.000120 0.000146 4 Atom -0.001101 -0.000572 0.000360 5 Atom -0.002398 -0.001188 -0.000196 6 Atom -0.002310 0.018566 0.000393 7 Atom -0.006810 0.010646 -0.004178 8 Atom -0.003912 0.002874 -0.003709 9 Atom -0.011719 -0.001224 0.003600 10 Atom -0.009057 -0.009031 0.010021 11 Atom -0.001590 -0.000047 -0.000079 12 Atom 0.000837 -0.000085 -0.002840 13 Atom -0.001467 -0.000173 0.000934 14 Atom 0.002937 0.000894 0.003674 15 Atom -0.000684 0.001752 -0.000033 16 Atom -0.001095 0.000908 -0.000515 17 Atom -0.000381 0.001415 -0.000022 18 Atom -0.000569 0.000123 -0.000048 19 Atom -0.003054 -0.001341 0.000411 20 Atom 0.004404 -0.007151 -0.002930 21 Atom 0.006843 -0.007472 -0.001634 22 Atom 0.010048 0.874648 0.145834 23 Atom 0.072515 1.467999 0.216881 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.904 -0.322 -0.301 0.5465 0.7382 -0.3955 1 H(1) Bbb -0.0016 -0.856 -0.305 -0.286 0.5357 0.0548 0.8426 Bcc 0.0033 1.760 0.628 0.587 -0.6437 0.6724 0.3655 Baa -0.0015 -0.200 -0.072 -0.067 0.3996 0.7062 -0.5844 2 C(13) Bbb -0.0012 -0.166 -0.059 -0.056 0.5007 0.3658 0.7845 Bcc 0.0027 0.367 0.131 0.122 0.7678 -0.6062 -0.2074 Baa -0.0011 -0.579 -0.206 -0.193 -0.2556 -0.3199 0.9123 3 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.6758 0.6158 0.4052 Bcc 0.0021 1.136 0.405 0.379 -0.6914 0.7201 0.0588 Baa -0.0009 -0.472 -0.168 -0.158 0.3157 0.7856 -0.5321 4 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.4795 0.3518 0.8040 Bcc 0.0018 0.940 0.335 0.313 0.8188 -0.5090 -0.2656 Baa -0.0039 -0.526 -0.188 -0.176 0.2044 0.3708 0.9059 5 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 0.1995 0.8903 -0.4094 Bcc 0.0065 0.871 0.311 0.290 0.9583 -0.2645 -0.1080 Baa -0.0170 -2.286 -0.816 -0.762 -0.4937 -0.1987 0.8466 6 C(13) Bbb -0.0094 -1.262 -0.450 -0.421 -0.0557 0.9788 0.1972 Bcc 0.0264 3.548 1.266 1.184 0.8678 -0.0502 0.4943 Baa -0.0098 -5.213 -1.860 -1.739 -0.5476 -0.0411 0.8357 7 H(1) Bbb -0.0070 -3.761 -1.342 -1.255 0.2790 0.9327 0.2287 Bcc 0.0168 8.974 3.202 2.994 0.7889 -0.3584 0.4992 Baa -0.0041 -2.205 -0.787 -0.736 -0.2492 0.3922 0.8855 8 H(1) Bbb -0.0032 -1.694 -0.604 -0.565 0.7978 0.6014 -0.0419 Bcc 0.0073 3.899 1.391 1.301 -0.5490 0.6961 -0.4627 Baa -0.0113 -1.514 -0.540 -0.505 -0.1354 -0.2431 0.9605 9 C(13) Bbb -0.0069 -0.927 -0.331 -0.309 0.8129 0.5270 0.2480 Bcc 0.0182 2.440 0.871 0.814 -0.5665 0.8143 0.1262 Baa -0.0111 -5.908 -2.108 -1.971 0.5777 -0.1848 0.7950 10 H(1) Bbb -0.0080 -4.254 -1.518 -1.419 0.6244 0.7273 -0.2847 Bcc 0.0190 10.163 3.626 3.390 -0.5256 0.6609 0.5356 Baa -0.0058 -0.774 -0.276 -0.258 0.9941 0.1004 0.0399 11 C(13) Bbb -0.0044 -0.590 -0.211 -0.197 -0.0402 0.0011 0.9992 Bcc 0.0102 1.364 0.487 0.455 -0.1003 0.9949 -0.0051 Baa -0.0044 -2.344 -0.837 -0.782 0.8779 -0.1650 -0.4496 12 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.4745 0.1723 0.8633 Bcc 0.0085 4.548 1.623 1.517 0.0650 0.9711 -0.2295 Baa -0.0026 -1.365 -0.487 -0.455 0.9725 0.2158 -0.0871 13 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 0.1133 -0.1124 0.9872 Bcc 0.0049 2.595 0.926 0.866 -0.2033 0.9699 0.1337 Baa -0.0047 -2.485 -0.887 -0.829 0.9712 -0.2383 0.0061 14 H(1) Bbb -0.0046 -2.447 -0.873 -0.816 -0.0736 -0.2757 0.9584 Bcc 0.0092 4.932 1.760 1.645 0.2267 0.9312 0.2853 Baa -0.0021 -0.285 -0.102 -0.095 -0.3341 -0.4663 0.8191 15 C(13) Bbb -0.0017 -0.225 -0.080 -0.075 -0.0499 0.8766 0.4786 Bcc 0.0038 0.510 0.182 0.170 0.9412 -0.1190 0.3161 Baa -0.0011 -0.597 -0.213 -0.199 0.1216 0.7727 0.6230 16 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.5311 -0.4796 0.6985 Bcc 0.0021 1.127 0.402 0.376 0.8385 -0.4159 0.3520 Baa -0.0016 -0.864 -0.308 -0.288 -0.3358 -0.4057 0.8501 17 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 -0.0620 0.9100 0.4099 Bcc 0.0030 1.576 0.562 0.526 0.9399 -0.0849 0.3308 Baa -0.0009 -0.489 -0.175 -0.163 0.2066 0.9572 0.2028 18 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.0936 -0.1869 0.9779 Bcc 0.0017 0.926 0.330 0.309 0.9739 -0.2210 0.0510 Baa -0.0080 0.579 0.207 0.193 0.1166 0.9644 -0.2375 19 O(17) Bbb -0.0070 0.508 0.181 0.170 0.0926 0.2275 0.9694 Bcc 0.0150 -1.088 -0.388 -0.363 0.9889 -0.1350 -0.0627 Baa -0.0059 0.431 0.154 0.144 0.6391 -0.2541 0.7260 20 O(17) Bbb -0.0051 0.371 0.133 0.124 -0.1119 0.9031 0.4145 Bcc 0.0111 -0.802 -0.286 -0.268 0.7610 0.3461 -0.5487 Baa -0.0119 -6.368 -2.272 -2.124 -0.2095 0.9778 0.0116 21 H(1) Bbb -0.0110 -5.853 -2.088 -1.952 0.2294 0.0376 0.9726 Bcc 0.0229 12.221 4.361 4.076 0.9505 0.2064 -0.2321 Baa -0.9135 66.100 23.586 22.049 0.5959 0.7550 -0.2737 22 O(17) Bbb -0.8260 59.772 21.328 19.938 0.7178 -0.6536 -0.2400 Bcc 1.7395 -125.872 -44.914 -41.986 0.3601 0.0535 0.9314 Baa -1.4773 106.899 38.144 35.658 0.1981 0.9712 -0.1322 23 O(17) Bbb -1.4259 103.179 36.817 34.417 0.9100 -0.2323 -0.3435 Bcc 2.9033 -210.078 -74.961 -70.075 0.3644 0.0522 0.9298 --------------------------------------------------------------------------------- 1\1\GINC-NODE216\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.7056268 972,-1.7256133561,-1.5377699213\C,1.488145933,-1.5919061473,-0.7909777 305\H,1.512977495,-2.4730735469,-0.1501910703\H,2.4406380282,-1.514812 0445,-1.3127043889\C,1.2521497634,-0.3459001501,0.0536746683\C,-0.0881 06427,-0.4039204378,0.8039621964\H,-0.1689752771,0.4882682696,1.423488 0306\H,-0.0736249576,-1.2581855694,1.4822718136\C,-1.3057132401,-0.481 4350643,-0.1156037277\H,-1.0225756292,-0.2160334663,-1.134094468\C,-2. 0438136782,-1.7987855947,-0.0762914608\H,-2.3892283009,-2.0165057474,0 .9344832211\H,-1.3660889921,-2.5946881188,-0.3825322289\H,-2.899558158 2,-1.7941408081,-0.7490720477\C,2.3948821284,-0.1335212882,1.037022933 \H,2.4377517877,-0.9580991777,1.7493424828\H,2.2601202286,0.7956914881 ,1.5862715579\H,3.3428699694,-0.0860810524,0.5025815497\O,1.2240606197 ,0.6977182214,-0.9276690101\O,1.0425001056,1.958888358,-0.2981260701\H ,0.076854344,2.0550203785,-0.3225471985\O,-2.2971026555,0.5288078406,0 .2683953191\O,-1.8819629843,1.7396450138,0.0584925501\\Version=EM64L-G 09RevD.01\State=2-A\HF=-537.1893691\S2=0.754678\S2-1=0.\S2A=0.750014\R MSD=4.725e-09\RMSF=1.390e-05\Dipole=-0.1283224,-1.5531982,0.327735\Qua drupole=-1.1474898,-0.1106429,1.2581328,0.2250563,2.2234812,0.8250364\ PG=C01 [X(C6H13O4)]\\@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 5 days 19 hours 29 minutes 32.7 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 16:19:33 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-hp-avtz-r03.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.7056268972,-1.7256133561,-1.5377699213 C,0,1.488145933,-1.5919061473,-0.7909777305 H,0,1.512977495,-2.4730735469,-0.1501910703 H,0,2.4406380282,-1.5148120445,-1.3127043889 C,0,1.2521497634,-0.3459001501,0.0536746683 C,0,-0.088106427,-0.4039204378,0.8039621964 H,0,-0.1689752771,0.4882682696,1.4234880306 H,0,-0.0736249576,-1.2581855694,1.4822718136 C,0,-1.3057132401,-0.4814350643,-0.1156037277 H,0,-1.0225756292,-0.2160334663,-1.134094468 C,0,-2.0438136782,-1.7987855947,-0.0762914608 H,0,-2.3892283009,-2.0165057474,0.9344832211 H,0,-1.3660889921,-2.5946881188,-0.3825322289 H,0,-2.8995581582,-1.7941408081,-0.7490720477 C,0,2.3948821284,-0.1335212882,1.037022933 H,0,2.4377517877,-0.9580991777,1.7493424828 H,0,2.2601202286,0.7956914881,1.5862715579 H,0,3.3428699694,-0.0860810524,0.5025815497 O,0,1.2240606197,0.6977182214,-0.9276690101 O,0,1.0425001056,1.958888358,-0.2981260701 H,0,0.076854344,2.0550203785,-0.3225471985 O,0,-2.2971026555,0.5288078406,0.2683953191 O,0,-1.8819629843,1.7396450138,0.0584925501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5371 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5225 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4328 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5278 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5105 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4666 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4212 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9707 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2971 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6656 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.9663 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.6506 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6072 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8026 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.074 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.0104 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.8465 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.6496 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.1487 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.1648 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.8231 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1474 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.7533 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.7681 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7836 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.9496 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.1875 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.063 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.7088 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 110.2546 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.3225 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 104.6279 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 105.2847 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.6791 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.019 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.3658 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.1728 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.9548 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5702 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.2385 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6281 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0227 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7219 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6148 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5629 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.2102 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.7603 calculate D2E/DX2 analytically ! ! A39 A(9,22,23) 112.6002 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.7215 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -176.8089 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.4294 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.8697 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.5999 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.0206 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.6154 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.9151 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.4644 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 177.1567 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 61.55 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -61.6619 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 53.2956 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -62.3112 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 174.4769 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -69.2604 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 175.1328 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 51.9209 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.9233 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.7905 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.8423 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.61 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -59.6761 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.6243 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -177.2222 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.4916 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.4566 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -178.5283 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 62.0261 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.1323 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -15.0638 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 111.3897 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) -129.9834 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 105.6688 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -127.8777 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -9.2507 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -137.4895 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -11.036 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 107.591 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 58.583 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -60.2801 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 179.947 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -175.6153 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 65.5217 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -54.2512 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -62.8031 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 178.3338 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 58.5609 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) 67.0251 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) -51.2838 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) -168.7294 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -92.3987 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 0.705627 -1.725613 -1.537770 2 6 0 1.488146 -1.591906 -0.790978 3 1 0 1.512977 -2.473074 -0.150191 4 1 0 2.440638 -1.514812 -1.312704 5 6 0 1.252150 -0.345900 0.053675 6 6 0 -0.088106 -0.403920 0.803962 7 1 0 -0.168975 0.488268 1.423488 8 1 0 -0.073625 -1.258186 1.482272 9 6 0 -1.305713 -0.481435 -0.115604 10 1 0 -1.022576 -0.216033 -1.134094 11 6 0 -2.043814 -1.798786 -0.076291 12 1 0 -2.389228 -2.016506 0.934483 13 1 0 -1.366089 -2.594688 -0.382532 14 1 0 -2.899558 -1.794141 -0.749072 15 6 0 2.394882 -0.133521 1.037023 16 1 0 2.437752 -0.958099 1.749342 17 1 0 2.260120 0.795691 1.586272 18 1 0 3.342870 -0.086081 0.502582 19 8 0 1.224061 0.697718 -0.927669 20 8 0 1.042500 1.958888 -0.298126 21 1 0 0.076854 2.055020 -0.322547 22 8 0 -2.297103 0.528808 0.268395 23 8 0 -1.881963 1.739645 0.058493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089914 0.000000 3 H 1.770844 1.089807 0.000000 4 H 1.762202 1.088753 1.769253 0.000000 5 C 2.176004 1.523700 2.152779 2.155424 0.000000 6 C 2.803675 2.537659 2.784829 3.479785 1.537070 7 H 3.799375 3.460785 3.751663 4.278921 2.142854 8 H 3.153787 2.778158 2.580348 3.768192 2.151937 9 C 2.759715 3.081384 3.451498 4.066456 2.567039 10 H 2.329908 2.883484 3.534307 3.703050 2.569443 11 C 3.114594 3.609476 3.620896 4.660436 3.604323 12 H 3.971748 4.265153 4.075805 5.350622 4.101997 13 H 2.526237 3.052713 2.890985 4.064791 3.478864 14 H 3.691084 4.392562 4.504451 5.377118 4.469730 15 C 3.466684 2.508115 2.767804 2.726037 1.522470 16 H 3.794001 2.785083 2.599727 3.112245 2.157714 17 H 4.305004 3.456571 3.776023 3.711479 2.160576 18 H 3.715663 2.716764 3.077719 2.480032 2.154097 19 O 2.552162 2.308854 3.277479 2.554134 1.432817 20 O 3.902019 3.612429 4.459318 3.879530 2.340890 21 H 4.020611 3.938432 4.753503 4.394495 2.699497 22 O 4.166657 4.466297 4.868595 5.396522 3.661750 23 O 4.609956 4.814402 5.414441 5.581805 3.764596 6 7 8 9 10 6 C 0.000000 7 H 1.089198 0.000000 8 H 1.090909 1.750042 0.000000 9 C 1.527801 2.145064 2.162080 0.000000 10 H 2.159768 2.786737 2.971862 1.089921 0.000000 11 C 2.558376 3.315867 2.569633 1.510546 2.160319 12 H 2.812940 3.382683 2.497427 2.152471 3.064058 13 H 2.800084 3.768211 2.633286 2.130900 2.518103 14 H 3.499841 4.169591 3.640335 2.159819 2.482283 15 C 2.508519 2.666335 2.748935 3.891529 4.049639 16 H 2.753328 2.998864 2.543303 4.209366 4.564946 17 H 2.750499 2.453877 3.110562 4.152421 4.381789 18 H 3.458822 3.675732 3.742467 4.706143 4.663980 19 O 2.435967 2.740868 3.364129 2.906821 2.434118 20 O 2.841784 2.567947 3.842540 3.391548 3.113465 21 H 2.709728 2.358767 3.775891 2.896191 2.650479 22 O 2.456925 2.421737 3.100112 1.466594 2.036218 23 O 2.892839 2.522595 3.779447 2.301211 2.446526 11 12 13 14 15 11 C 0.000000 12 H 1.090128 0.000000 13 H 1.089291 1.765117 0.000000 14 H 1.088556 1.773201 1.768263 0.000000 15 C 4.869763 5.142359 4.713532 5.829141 0.000000 16 H 4.911631 5.008389 4.657523 5.952136 1.090489 17 H 5.293324 5.472634 5.340436 6.227627 1.087783 18 H 5.681973 6.063830 5.408404 6.591814 1.089293 19 O 4.199569 4.887789 4.224451 4.821358 2.433474 20 O 4.867716 5.394427 5.152037 5.461539 2.826612 21 H 4.405644 4.923313 4.868827 4.884362 3.465746 22 O 2.366570 2.632638 3.323661 2.606585 4.800436 23 O 3.544694 3.890160 4.387149 3.765010 4.770501 16 17 18 19 20 16 H 0.000000 17 H 1.770290 0.000000 18 H 1.770330 1.767556 0.000000 19 O 3.373599 2.720830 2.673820 0.000000 20 O 3.827228 2.527168 3.180367 1.421210 0.000000 21 H 4.352637 3.161669 3.991492 1.877372 0.970726 22 O 5.179087 4.751453 5.678224 3.722592 3.676822 23 O 5.366259 4.514644 5.552420 3.421331 2.954273 21 22 23 21 H 0.000000 22 O 2.883437 0.000000 23 O 2.020302 1.297122 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.737271 -1.735290 -1.511889 2 6 0 1.512698 -1.583188 -0.761229 3 1 0 1.541141 -2.454757 -0.107593 4 1 0 2.468378 -1.504283 -1.276818 5 6 0 1.258161 -0.327527 0.063507 6 6 0 -0.087195 -0.387871 0.804426 7 1 0 -0.181459 0.512306 1.410353 8 1 0 -0.069650 -1.232103 1.495113 9 6 0 -1.296893 -0.490537 -0.123078 10 1 0 -1.008524 -0.237060 -1.143138 11 6 0 -2.022478 -1.814353 -0.070281 12 1 0 -2.373522 -2.020878 0.940904 13 1 0 -1.334743 -2.607903 -0.359856 14 1 0 -2.873034 -1.827776 -0.749493 15 6 0 2.391194 -0.089833 1.052269 16 1 0 2.436577 -0.903614 1.776746 17 1 0 2.243222 0.845823 1.586987 18 1 0 3.342756 -0.040804 0.524362 19 8 0 1.227503 0.701534 -0.933015 20 8 0 1.028903 1.969795 -0.323170 21 1 0 0.062587 2.056101 -0.356260 22 8 0 -2.300943 0.515367 0.238779 23 8 0 -1.895952 1.727066 0.014519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312108 1.0577528 0.7822904 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 614.3136632250 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 = 614.2968926592 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-hp-avtz-r03.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) = -537.189369087 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 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 0.10684901D+03 **** Warning!!: The largest beta MO coefficient is 0.10560636D+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= 7.96D+01 1.53D+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= 1.03D+01 3.46D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.74D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-02 1.16D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-04 1.41D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.71D-06 8.65D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.78D-08 8.63D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-10 1.04D-06. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.35D-12 9.24D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 9.03D-14 1.07D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.70D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 538 with 72 vectors. Isotropic polarizability for W= 0.000000 93.67 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 -- -19.38759 -19.33823 -19.30786 -19.29549 -10.36620 Alpha occ. eigenvalues -- -10.35867 -10.30145 -10.30102 -10.28935 -10.27738 Alpha occ. eigenvalues -- -1.32397 -1.22934 -1.02107 -1.00151 -0.90461 Alpha occ. eigenvalues -- -0.86202 -0.81383 -0.80148 -0.72127 -0.67742 Alpha occ. eigenvalues -- -0.64301 -0.62029 -0.59524 -0.59220 -0.57310 Alpha occ. eigenvalues -- -0.57028 -0.53485 -0.52343 -0.50926 -0.50238 Alpha occ. eigenvalues -- -0.48756 -0.48137 -0.47385 -0.45768 -0.45643 Alpha occ. eigenvalues -- -0.43619 -0.42495 -0.38930 -0.38057 -0.37153 Alpha occ. eigenvalues -- -0.35367 Alpha virt. eigenvalues -- 0.02552 0.03348 0.03636 0.04247 0.05204 Alpha virt. eigenvalues -- 0.05277 0.05589 0.06074 0.06487 0.07579 Alpha virt. eigenvalues -- 0.07671 0.07981 0.08833 0.10135 0.10364 Alpha virt. eigenvalues -- 0.10729 0.11062 0.11411 0.11758 0.12315 Alpha virt. eigenvalues -- 0.12689 0.13117 0.13511 0.13633 0.14082 Alpha virt. eigenvalues -- 0.14217 0.14911 0.15048 0.15383 0.15670 Alpha virt. eigenvalues -- 0.16276 0.16758 0.17198 0.17569 0.18141 Alpha virt. eigenvalues -- 0.18648 0.19069 0.19454 0.20329 0.21115 Alpha virt. eigenvalues -- 0.21496 0.21877 0.22640 0.23056 0.23295 Alpha virt. eigenvalues -- 0.23732 0.23855 0.24302 0.25188 0.25459 Alpha virt. eigenvalues -- 0.25698 0.25924 0.26440 0.26698 0.27119 Alpha virt. eigenvalues -- 0.27809 0.28312 0.28411 0.29160 0.29981 Alpha virt. eigenvalues -- 0.30234 0.30729 0.31031 0.31563 0.32073 Alpha virt. eigenvalues -- 0.32505 0.33004 0.33244 0.33891 0.33992 Alpha virt. eigenvalues -- 0.34383 0.34692 0.35666 0.36093 0.36893 Alpha virt. eigenvalues -- 0.37220 0.37792 0.38223 0.38363 0.38591 Alpha virt. eigenvalues -- 0.38956 0.39416 0.39593 0.40038 0.40344 Alpha virt. eigenvalues -- 0.40877 0.41942 0.42249 0.42641 0.42752 Alpha virt. eigenvalues -- 0.43189 0.43639 0.44747 0.45089 0.45338 Alpha virt. eigenvalues -- 0.45617 0.46155 0.46282 0.46981 0.47265 Alpha virt. eigenvalues -- 0.47662 0.48434 0.48846 0.49112 0.49615 Alpha virt. eigenvalues -- 0.50289 0.50436 0.50781 0.50967 0.51642 Alpha virt. eigenvalues -- 0.52086 0.52779 0.53211 0.53412 0.54308 Alpha virt. eigenvalues -- 0.54823 0.55224 0.55753 0.56378 0.56747 Alpha virt. eigenvalues -- 0.57210 0.57439 0.58572 0.58714 0.59429 Alpha virt. eigenvalues -- 0.60197 0.60720 0.61225 0.61714 0.62224 Alpha virt. eigenvalues -- 0.62532 0.62992 0.63412 0.64296 0.64704 Alpha virt. eigenvalues -- 0.64889 0.65911 0.66331 0.67133 0.68383 Alpha virt. eigenvalues -- 0.68673 0.69086 0.70226 0.70485 0.71036 Alpha virt. eigenvalues -- 0.71873 0.72420 0.73241 0.73848 0.74295 Alpha virt. eigenvalues -- 0.75502 0.75997 0.76591 0.76701 0.77645 Alpha virt. eigenvalues -- 0.77685 0.78696 0.79738 0.79903 0.80736 Alpha virt. eigenvalues -- 0.81118 0.81463 0.82637 0.83273 0.83594 Alpha virt. eigenvalues -- 0.83871 0.84315 0.85483 0.85883 0.86132 Alpha virt. eigenvalues -- 0.87470 0.88166 0.88726 0.88958 0.89024 Alpha virt. eigenvalues -- 0.89931 0.90333 0.90826 0.91188 0.91524 Alpha virt. eigenvalues -- 0.92032 0.92302 0.92388 0.92968 0.93412 Alpha virt. eigenvalues -- 0.94381 0.95309 0.96081 0.96272 0.96905 Alpha virt. eigenvalues -- 0.97649 0.98313 0.98826 0.99424 1.00093 Alpha virt. eigenvalues -- 1.00676 1.00950 1.01732 1.01973 1.03144 Alpha virt. eigenvalues -- 1.03857 1.04298 1.04870 1.05246 1.05687 Alpha virt. eigenvalues -- 1.06832 1.07483 1.07996 1.08102 1.09090 Alpha virt. eigenvalues -- 1.09334 1.10035 1.11825 1.12258 1.12609 Alpha virt. eigenvalues -- 1.13286 1.13944 1.14344 1.14455 1.15518 Alpha virt. eigenvalues -- 1.16737 1.16931 1.17648 1.18218 1.18622 Alpha virt. eigenvalues -- 1.19082 1.19562 1.20220 1.21009 1.21666 Alpha virt. eigenvalues -- 1.22845 1.23176 1.24072 1.24541 1.25119 Alpha virt. eigenvalues -- 1.25757 1.26547 1.27674 1.28861 1.29467 Alpha virt. eigenvalues -- 1.30481 1.31238 1.31853 1.32270 1.32529 Alpha virt. eigenvalues -- 1.33553 1.34166 1.34970 1.35682 1.36806 Alpha virt. eigenvalues -- 1.37451 1.37826 1.38840 1.39353 1.39801 Alpha virt. eigenvalues -- 1.40151 1.41134 1.41604 1.42221 1.43030 Alpha virt. eigenvalues -- 1.43714 1.44185 1.45263 1.45764 1.47010 Alpha virt. eigenvalues -- 1.47527 1.48361 1.49087 1.49535 1.50330 Alpha virt. eigenvalues -- 1.51081 1.51387 1.52188 1.52487 1.53119 Alpha virt. eigenvalues -- 1.55246 1.55485 1.56058 1.56522 1.57135 Alpha virt. eigenvalues -- 1.57410 1.57564 1.58880 1.59537 1.59943 Alpha virt. eigenvalues -- 1.60785 1.60892 1.61355 1.62171 1.62730 Alpha virt. eigenvalues -- 1.63740 1.64512 1.65247 1.65792 1.66516 Alpha virt. eigenvalues -- 1.66905 1.67273 1.68582 1.68886 1.69658 Alpha virt. eigenvalues -- 1.69882 1.70488 1.71033 1.71842 1.72146 Alpha virt. eigenvalues -- 1.72478 1.74239 1.74664 1.74953 1.75886 Alpha virt. eigenvalues -- 1.77104 1.78186 1.78703 1.79523 1.80480 Alpha virt. eigenvalues -- 1.81266 1.81540 1.82060 1.82839 1.83579 Alpha virt. eigenvalues -- 1.85016 1.85345 1.85864 1.86714 1.86899 Alpha virt. eigenvalues -- 1.87386 1.88259 1.89920 1.91136 1.91417 Alpha virt. eigenvalues -- 1.92392 1.93357 1.94133 1.95625 1.95816 Alpha virt. eigenvalues -- 1.96614 1.97055 1.97780 1.99097 1.99288 Alpha virt. eigenvalues -- 2.00722 2.01741 2.02211 2.03087 2.04345 Alpha virt. eigenvalues -- 2.05388 2.05931 2.06755 2.06980 2.09006 Alpha virt. eigenvalues -- 2.09186 2.09837 2.11218 2.11568 2.12486 Alpha virt. eigenvalues -- 2.13528 2.14636 2.15056 2.16451 2.16991 Alpha virt. eigenvalues -- 2.17816 2.18152 2.19094 2.20741 2.21730 Alpha virt. eigenvalues -- 2.22587 2.23159 2.23349 2.24361 2.25328 Alpha virt. eigenvalues -- 2.25888 2.26027 2.27621 2.28019 2.30213 Alpha virt. eigenvalues -- 2.31499 2.31656 2.32749 2.34448 2.35457 Alpha virt. eigenvalues -- 2.36034 2.37664 2.37831 2.38934 2.40634 Alpha virt. eigenvalues -- 2.41167 2.42041 2.43989 2.46096 2.46861 Alpha virt. eigenvalues -- 2.48245 2.48824 2.50931 2.51982 2.53241 Alpha virt. eigenvalues -- 2.53381 2.54227 2.56571 2.58219 2.59627 Alpha virt. eigenvalues -- 2.60415 2.62029 2.63709 2.64656 2.65412 Alpha virt. eigenvalues -- 2.68701 2.69130 2.71221 2.72390 2.74565 Alpha virt. eigenvalues -- 2.78080 2.78676 2.79843 2.80742 2.82223 Alpha virt. eigenvalues -- 2.82972 2.85080 2.86346 2.87354 2.89608 Alpha virt. eigenvalues -- 2.92911 2.93792 2.95540 2.97177 2.98699 Alpha virt. eigenvalues -- 3.01377 3.04299 3.05318 3.05624 3.07544 Alpha virt. eigenvalues -- 3.09316 3.11750 3.14109 3.15444 3.17678 Alpha virt. eigenvalues -- 3.21045 3.22279 3.22693 3.24373 3.24998 Alpha virt. eigenvalues -- 3.26703 3.27574 3.29638 3.30900 3.32984 Alpha virt. eigenvalues -- 3.33794 3.34790 3.37345 3.38385 3.38977 Alpha virt. eigenvalues -- 3.40231 3.42142 3.43232 3.44272 3.45552 Alpha virt. eigenvalues -- 3.46249 3.46670 3.47349 3.48708 3.49277 Alpha virt. eigenvalues -- 3.49911 3.51101 3.52350 3.53445 3.53700 Alpha virt. eigenvalues -- 3.55792 3.56457 3.58474 3.58983 3.59587 Alpha virt. eigenvalues -- 3.61992 3.62722 3.63492 3.64613 3.65541 Alpha virt. eigenvalues -- 3.66111 3.66859 3.69319 3.69666 3.70706 Alpha virt. eigenvalues -- 3.72244 3.72689 3.73809 3.76007 3.76996 Alpha virt. eigenvalues -- 3.77395 3.77824 3.78802 3.80654 3.80879 Alpha virt. eigenvalues -- 3.82132 3.83450 3.84973 3.86131 3.86794 Alpha virt. eigenvalues -- 3.88606 3.90273 3.91078 3.91692 3.92578 Alpha virt. eigenvalues -- 3.93567 3.94684 3.95827 3.96268 3.96899 Alpha virt. eigenvalues -- 3.98615 4.00699 4.01989 4.03302 4.03973 Alpha virt. eigenvalues -- 4.05017 4.05631 4.07036 4.07851 4.08493 Alpha virt. eigenvalues -- 4.09691 4.11084 4.13065 4.13471 4.14071 Alpha virt. eigenvalues -- 4.15609 4.16640 4.18949 4.19905 4.20505 Alpha virt. eigenvalues -- 4.21411 4.23097 4.23890 4.24634 4.25208 Alpha virt. eigenvalues -- 4.29298 4.30055 4.30390 4.31503 4.32602 Alpha virt. eigenvalues -- 4.33406 4.37671 4.38689 4.39079 4.40859 Alpha virt. eigenvalues -- 4.41765 4.42237 4.44361 4.46194 4.47306 Alpha virt. eigenvalues -- 4.48472 4.49573 4.51018 4.52536 4.54326 Alpha virt. eigenvalues -- 4.56017 4.56952 4.58150 4.59633 4.59918 Alpha virt. eigenvalues -- 4.60529 4.61112 4.63295 4.63600 4.65024 Alpha virt. eigenvalues -- 4.67278 4.67877 4.68836 4.70416 4.71302 Alpha virt. eigenvalues -- 4.72722 4.75142 4.75511 4.77194 4.78299 Alpha virt. eigenvalues -- 4.79917 4.81038 4.82434 4.84041 4.85897 Alpha virt. eigenvalues -- 4.86305 4.87908 4.88686 4.91049 4.92237 Alpha virt. eigenvalues -- 4.93238 4.95040 4.98213 4.98538 4.99647 Alpha virt. eigenvalues -- 5.02661 5.04206 5.04957 5.06523 5.07731 Alpha virt. eigenvalues -- 5.08230 5.10827 5.11020 5.13404 5.14209 Alpha virt. eigenvalues -- 5.14320 5.15656 5.16674 5.18512 5.19149 Alpha virt. eigenvalues -- 5.21030 5.21875 5.23440 5.25028 5.27404 Alpha virt. eigenvalues -- 5.28075 5.29551 5.30765 5.32709 5.33148 Alpha virt. eigenvalues -- 5.34496 5.35008 5.37239 5.39653 5.41051 Alpha virt. eigenvalues -- 5.42620 5.44151 5.46421 5.47866 5.49526 Alpha virt. eigenvalues -- 5.50537 5.51955 5.52920 5.55978 5.59411 Alpha virt. eigenvalues -- 5.61599 5.63339 5.64573 5.69086 5.69944 Alpha virt. eigenvalues -- 5.71019 5.77188 5.79755 5.82761 5.85271 Alpha virt. eigenvalues -- 5.86225 5.87425 5.89735 5.91449 5.93697 Alpha virt. eigenvalues -- 5.94482 5.95688 5.96723 5.97448 6.00882 Alpha virt. eigenvalues -- 6.03785 6.06370 6.10944 6.12922 6.13397 Alpha virt. eigenvalues -- 6.16438 6.23162 6.25147 6.31625 6.32480 Alpha virt. eigenvalues -- 6.35163 6.40527 6.44202 6.48078 6.48427 Alpha virt. eigenvalues -- 6.50679 6.53199 6.54063 6.57032 6.58121 Alpha virt. eigenvalues -- 6.59740 6.61442 6.63312 6.64035 6.66716 Alpha virt. eigenvalues -- 6.68280 6.71207 6.71699 6.74843 6.79018 Alpha virt. eigenvalues -- 6.80945 6.84552 6.86072 6.87172 6.91636 Alpha virt. eigenvalues -- 6.93397 6.97064 7.02026 7.03328 7.05852 Alpha virt. eigenvalues -- 7.07336 7.08503 7.11091 7.16527 7.17221 Alpha virt. eigenvalues -- 7.20635 7.21812 7.28381 7.29191 7.31329 Alpha virt. eigenvalues -- 7.39370 7.40878 7.46352 7.50237 7.54731 Alpha virt. eigenvalues -- 7.72455 7.81304 7.85044 7.90755 8.00509 Alpha virt. eigenvalues -- 8.32489 8.41378 8.48906 13.82931 15.25053 Alpha virt. eigenvalues -- 15.93276 16.07915 17.66680 17.80932 18.11177 Alpha virt. eigenvalues -- 18.40663 19.12114 19.78375 Beta occ. eigenvalues -- -19.37801 -19.32204 -19.30781 -19.29549 -10.36656 Beta occ. eigenvalues -- -10.35866 -10.30121 -10.30102 -10.28935 -10.27735 Beta occ. eigenvalues -- -1.29516 -1.22926 -1.01885 -0.97765 -0.89794 Beta occ. eigenvalues -- -0.85204 -0.81329 -0.80133 -0.71421 -0.67623 Beta occ. eigenvalues -- -0.62714 -0.60592 -0.58965 -0.58427 -0.56635 Beta occ. eigenvalues -- -0.54576 -0.52538 -0.51578 -0.50579 -0.49454 Beta occ. eigenvalues -- -0.48733 -0.47997 -0.47361 -0.45692 -0.44401 Beta occ. eigenvalues -- -0.42948 -0.42454 -0.37554 -0.36957 -0.35277 Beta virt. eigenvalues -- -0.04867 0.02552 0.03361 0.03635 0.04271 Beta virt. eigenvalues -- 0.05224 0.05288 0.05625 0.06161 0.06513 Beta virt. eigenvalues -- 0.07591 0.07687 0.08000 0.08872 0.10168 Beta virt. eigenvalues -- 0.10394 0.10750 0.11069 0.11439 0.11785 Beta virt. eigenvalues -- 0.12365 0.12702 0.13155 0.13638 0.13741 Beta virt. eigenvalues -- 0.14123 0.14277 0.14920 0.15126 0.15570 Beta virt. eigenvalues -- 0.15764 0.16286 0.16822 0.17248 0.17632 Beta virt. eigenvalues -- 0.18171 0.18722 0.19207 0.19533 0.20506 Beta virt. eigenvalues -- 0.21139 0.21667 0.22104 0.22745 0.23124 Beta virt. eigenvalues -- 0.23325 0.23761 0.23922 0.24360 0.25328 Beta virt. eigenvalues -- 0.25539 0.25915 0.26171 0.26594 0.26855 Beta virt. eigenvalues -- 0.27213 0.27903 0.28395 0.28494 0.29377 Beta virt. eigenvalues -- 0.30035 0.30304 0.30794 0.31126 0.31596 Beta virt. eigenvalues -- 0.32160 0.32540 0.33006 0.33272 0.33886 Beta virt. eigenvalues -- 0.34016 0.34434 0.34733 0.35705 0.36114 Beta virt. eigenvalues -- 0.36910 0.37230 0.37857 0.38250 0.38392 Beta virt. eigenvalues -- 0.38623 0.38988 0.39429 0.39621 0.40046 Beta virt. eigenvalues -- 0.40370 0.40925 0.41972 0.42304 0.42677 Beta virt. eigenvalues -- 0.42763 0.43246 0.43673 0.44782 0.45085 Beta virt. eigenvalues -- 0.45349 0.45634 0.46180 0.46295 0.47006 Beta virt. eigenvalues -- 0.47306 0.47695 0.48451 0.48880 0.49154 Beta virt. eigenvalues -- 0.49640 0.50315 0.50448 0.50807 0.51011 Beta virt. eigenvalues -- 0.51653 0.52106 0.52788 0.53232 0.53424 Beta virt. eigenvalues -- 0.54311 0.54847 0.55235 0.55759 0.56397 Beta virt. eigenvalues -- 0.56790 0.57229 0.57470 0.58599 0.58732 Beta virt. eigenvalues -- 0.59429 0.60223 0.60774 0.61263 0.61768 Beta virt. eigenvalues -- 0.62254 0.62553 0.63014 0.63428 0.64407 Beta virt. eigenvalues -- 0.64758 0.64945 0.65970 0.66366 0.67206 Beta virt. eigenvalues -- 0.68432 0.68754 0.69104 0.70230 0.70516 Beta virt. eigenvalues -- 0.71055 0.71925 0.72458 0.73291 0.73882 Beta virt. eigenvalues -- 0.74393 0.75588 0.76163 0.76679 0.76795 Beta virt. eigenvalues -- 0.77682 0.77809 0.78743 0.79789 0.80134 Beta virt. eigenvalues -- 0.80961 0.81203 0.81538 0.82732 0.83347 Beta virt. eigenvalues -- 0.83671 0.83885 0.84390 0.85495 0.85984 Beta virt. eigenvalues -- 0.86205 0.87562 0.88229 0.88778 0.89021 Beta virt. eigenvalues -- 0.89059 0.89977 0.90381 0.90874 0.91260 Beta virt. eigenvalues -- 0.91581 0.92107 0.92348 0.92430 0.93072 Beta virt. eigenvalues -- 0.93446 0.94449 0.95390 0.96178 0.96303 Beta virt. eigenvalues -- 0.96931 0.97721 0.98352 0.98897 0.99483 Beta virt. eigenvalues -- 1.00173 1.00692 1.00992 1.01828 1.02057 Beta virt. eigenvalues -- 1.03186 1.03884 1.04403 1.04902 1.05323 Beta virt. eigenvalues -- 1.05758 1.06901 1.07545 1.08039 1.08146 Beta virt. eigenvalues -- 1.09117 1.09423 1.10097 1.11925 1.12312 Beta virt. eigenvalues -- 1.12649 1.13308 1.13970 1.14362 1.14532 Beta virt. eigenvalues -- 1.15592 1.16787 1.17051 1.17685 1.18269 Beta virt. eigenvalues -- 1.18688 1.19125 1.19694 1.20283 1.21051 Beta virt. eigenvalues -- 1.21739 1.22894 1.23209 1.24133 1.24567 Beta virt. eigenvalues -- 1.25181 1.25808 1.26615 1.27739 1.28907 Beta virt. eigenvalues -- 1.29515 1.30508 1.31293 1.31892 1.32292 Beta virt. eigenvalues -- 1.32563 1.33644 1.34244 1.35066 1.35742 Beta virt. eigenvalues -- 1.36827 1.37511 1.37890 1.38867 1.39395 Beta virt. eigenvalues -- 1.39884 1.40308 1.41247 1.41659 1.42242 Beta virt. eigenvalues -- 1.43058 1.43741 1.44266 1.45305 1.45884 Beta virt. eigenvalues -- 1.47058 1.47676 1.48411 1.49164 1.49650 Beta virt. eigenvalues -- 1.50411 1.51145 1.51457 1.52295 1.52510 Beta virt. eigenvalues -- 1.53243 1.55293 1.55561 1.56113 1.56580 Beta virt. eigenvalues -- 1.57195 1.57462 1.57619 1.58935 1.59584 Beta virt. eigenvalues -- 1.59967 1.60803 1.60973 1.61463 1.62200 Beta virt. eigenvalues -- 1.62780 1.63777 1.64525 1.65267 1.65841 Beta virt. eigenvalues -- 1.66564 1.66949 1.67313 1.68644 1.68937 Beta virt. eigenvalues -- 1.69751 1.69908 1.70542 1.71073 1.71900 Beta virt. eigenvalues -- 1.72185 1.72565 1.74263 1.74770 1.75059 Beta virt. eigenvalues -- 1.75990 1.77147 1.78249 1.78787 1.79554 Beta virt. eigenvalues -- 1.80574 1.81311 1.81615 1.82101 1.82875 Beta virt. eigenvalues -- 1.83645 1.85096 1.85411 1.86067 1.86813 Beta virt. eigenvalues -- 1.86976 1.87453 1.88344 1.90032 1.91262 Beta virt. eigenvalues -- 1.91512 1.92463 1.93674 1.94234 1.95724 Beta virt. eigenvalues -- 1.96014 1.96695 1.97119 1.97847 1.99242 Beta virt. eigenvalues -- 1.99463 2.00881 2.01789 2.02435 2.03307 Beta virt. eigenvalues -- 2.04615 2.05480 2.06016 2.06895 2.07068 Beta virt. eigenvalues -- 2.09092 2.09381 2.09902 2.11354 2.11704 Beta virt. eigenvalues -- 2.12588 2.13629 2.14760 2.15209 2.16785 Beta virt. eigenvalues -- 2.17305 2.18064 2.18664 2.19233 2.21186 Beta virt. eigenvalues -- 2.21834 2.22738 2.23370 2.23774 2.24850 Beta virt. eigenvalues -- 2.25503 2.26054 2.26331 2.27973 2.28363 Beta virt. eigenvalues -- 2.30390 2.31586 2.31927 2.32950 2.34660 Beta virt. eigenvalues -- 2.35697 2.36406 2.37929 2.38071 2.39172 Beta virt. eigenvalues -- 2.40987 2.41341 2.42143 2.44262 2.46333 Beta virt. eigenvalues -- 2.47014 2.48405 2.49018 2.51231 2.52176 Beta virt. eigenvalues -- 2.53488 2.53725 2.54423 2.56745 2.58369 Beta virt. eigenvalues -- 2.59791 2.60707 2.62181 2.63829 2.64771 Beta virt. eigenvalues -- 2.65721 2.69067 2.69405 2.71476 2.72523 Beta virt. eigenvalues -- 2.74974 2.78169 2.79025 2.80108 2.80964 Beta virt. eigenvalues -- 2.82335 2.83089 2.85284 2.86600 2.87596 Beta virt. eigenvalues -- 2.89885 2.93282 2.94041 2.95708 2.97304 Beta virt. eigenvalues -- 2.98798 3.01483 3.04383 3.05499 3.06015 Beta virt. eigenvalues -- 3.07716 3.09413 3.12023 3.14238 3.15646 Beta virt. eigenvalues -- 3.17752 3.21603 3.22419 3.22986 3.24593 Beta virt. eigenvalues -- 3.25385 3.26998 3.27952 3.29803 3.30986 Beta virt. eigenvalues -- 3.33372 3.33869 3.34856 3.37485 3.38591 Beta virt. eigenvalues -- 3.39026 3.40445 3.42179 3.43638 3.44457 Beta virt. eigenvalues -- 3.45664 3.46316 3.46726 3.47381 3.48769 Beta virt. eigenvalues -- 3.49372 3.49995 3.51212 3.52374 3.53467 Beta virt. eigenvalues -- 3.53802 3.55810 3.56578 3.58528 3.59030 Beta virt. eigenvalues -- 3.59656 3.62044 3.62818 3.63608 3.64689 Beta virt. eigenvalues -- 3.65571 3.66149 3.66898 3.69355 3.69715 Beta virt. eigenvalues -- 3.70752 3.72273 3.72740 3.73834 3.76036 Beta virt. eigenvalues -- 3.77024 3.77428 3.77861 3.78837 3.80680 Beta virt. eigenvalues -- 3.80934 3.82174 3.83478 3.85023 3.86234 Beta virt. eigenvalues -- 3.86852 3.88682 3.90312 3.91122 3.91798 Beta virt. eigenvalues -- 3.92620 3.93595 3.94750 3.95867 3.96363 Beta virt. eigenvalues -- 3.96949 3.98640 4.00763 4.02083 4.03353 Beta virt. eigenvalues -- 4.04054 4.05077 4.05655 4.07131 4.07953 Beta virt. eigenvalues -- 4.08527 4.09768 4.11153 4.13224 4.13597 Beta virt. eigenvalues -- 4.14199 4.15698 4.16677 4.19116 4.19949 Beta virt. eigenvalues -- 4.20602 4.21500 4.23273 4.24086 4.24714 Beta virt. eigenvalues -- 4.25296 4.29467 4.30122 4.30422 4.31607 Beta virt. eigenvalues -- 4.33561 4.33666 4.37829 4.38773 4.39244 Beta virt. eigenvalues -- 4.41069 4.41964 4.42547 4.44766 4.46356 Beta virt. eigenvalues -- 4.47448 4.48847 4.49636 4.51092 4.52635 Beta virt. eigenvalues -- 4.54464 4.56583 4.57277 4.58254 4.59810 Beta virt. eigenvalues -- 4.60000 4.60696 4.61394 4.63420 4.63788 Beta virt. eigenvalues -- 4.65247 4.67616 4.67920 4.68887 4.70883 Beta virt. eigenvalues -- 4.71507 4.73277 4.75252 4.75594 4.77241 Beta virt. eigenvalues -- 4.78700 4.80024 4.81201 4.82617 4.84108 Beta virt. eigenvalues -- 4.85997 4.86508 4.88191 4.88795 4.91138 Beta virt. eigenvalues -- 4.92503 4.93577 4.95110 4.98333 4.98691 Beta virt. eigenvalues -- 4.99732 5.02706 5.04309 5.05011 5.06635 Beta virt. eigenvalues -- 5.07854 5.08308 5.10866 5.11096 5.13556 Beta virt. eigenvalues -- 5.14260 5.14384 5.15706 5.16770 5.18620 Beta virt. eigenvalues -- 5.19210 5.21084 5.21964 5.23501 5.25084 Beta virt. eigenvalues -- 5.27447 5.28099 5.29632 5.30818 5.32775 Beta virt. eigenvalues -- 5.33213 5.34549 5.35036 5.37304 5.39700 Beta virt. eigenvalues -- 5.41107 5.42666 5.44228 5.46461 5.47916 Beta virt. eigenvalues -- 5.49580 5.50568 5.51999 5.52991 5.56093 Beta virt. eigenvalues -- 5.59484 5.61653 5.63382 5.64687 5.69231 Beta virt. eigenvalues -- 5.70059 5.71075 5.77439 5.80049 5.82958 Beta virt. eigenvalues -- 5.85544 5.86281 5.87698 5.89950 5.91785 Beta virt. eigenvalues -- 5.94062 5.94736 5.96386 5.97127 5.97891 Beta virt. eigenvalues -- 6.01577 6.04798 6.06467 6.11496 6.13113 Beta virt. eigenvalues -- 6.13482 6.16533 6.24011 6.26089 6.33343 Beta virt. eigenvalues -- 6.33899 6.36492 6.41587 6.46503 6.49090 Beta virt. eigenvalues -- 6.50084 6.51409 6.54038 6.54884 6.57261 Beta virt. eigenvalues -- 6.58387 6.60000 6.61679 6.64450 6.65723 Beta virt. eigenvalues -- 6.67523 6.68750 6.71826 6.73842 6.75232 Beta virt. eigenvalues -- 6.79519 6.82447 6.84879 6.87182 6.89675 Beta virt. eigenvalues -- 6.94103 6.96038 7.00549 7.02632 7.04718 Beta virt. eigenvalues -- 7.06742 7.07708 7.09079 7.11438 7.17504 Beta virt. eigenvalues -- 7.19999 7.21244 7.22587 7.28962 7.31902 Beta virt. eigenvalues -- 7.32443 7.39455 7.42350 7.48595 7.50828 Beta virt. eigenvalues -- 7.55198 7.72577 7.81432 7.85804 7.90917 Beta virt. eigenvalues -- 8.01728 8.32522 8.42294 8.48976 13.85702 Beta virt. eigenvalues -- 15.26510 15.93327 16.07951 17.66678 17.80938 Beta virt. eigenvalues -- 18.11182 18.40673 19.12096 19.78400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.485612 0.374351 -0.026114 -0.040501 -0.095768 -0.056683 2 C 0.374351 7.063065 0.411813 0.577369 -0.890116 -0.067672 3 H -0.026114 0.411813 0.437480 -0.020642 -0.025802 -0.027508 4 H -0.040501 0.577369 -0.020642 0.530859 -0.189330 0.020847 5 C -0.095768 -0.890116 -0.025802 -0.189330 6.733869 -0.318674 6 C -0.056683 -0.067672 -0.027508 0.020847 -0.318674 6.782735 7 H 0.000210 0.054089 0.019331 0.000249 -0.028957 0.504159 8 H 0.017017 0.015404 -0.045380 0.002653 -0.147067 0.226203 9 C -0.015594 -0.087749 0.015020 0.003763 0.061489 -0.363448 10 H -0.000619 -0.019066 -0.000304 -0.003496 0.098617 -0.013131 11 C -0.009077 0.011124 -0.005015 0.006059 -0.135745 0.041258 12 H -0.002999 0.001825 -0.000527 0.000802 -0.012442 -0.032703 13 H -0.000978 0.007095 0.000140 0.000863 0.006245 0.001990 14 H -0.003078 -0.003621 -0.000944 0.000348 -0.011553 -0.005305 15 C 0.030639 -0.165058 -0.032061 -0.062430 -0.836439 0.119530 16 H 0.000905 -0.037516 -0.006040 -0.005966 0.014523 -0.023093 17 H 0.003179 0.015649 -0.000261 -0.002244 -0.121573 -0.033443 18 H -0.002455 -0.035945 -0.001172 -0.009890 -0.045921 0.000362 19 O 0.035041 0.099192 -0.005485 0.020104 -0.480860 0.070721 20 O -0.000873 0.002119 0.002242 -0.005232 -0.069260 -0.042992 21 H -0.000255 0.006669 0.000630 0.000297 0.000404 0.015960 22 O 0.002248 0.005914 -0.000455 -0.001068 0.020853 0.066330 23 O -0.001355 -0.005283 -0.000185 0.000427 -0.007007 0.034274 7 8 9 10 11 12 1 H 0.000210 0.017017 -0.015594 -0.000619 -0.009077 -0.002999 2 C 0.054089 0.015404 -0.087749 -0.019066 0.011124 0.001825 3 H 0.019331 -0.045380 0.015020 -0.000304 -0.005015 -0.000527 4 H 0.000249 0.002653 0.003763 -0.003496 0.006059 0.000802 5 C -0.028957 -0.147067 0.061489 0.098617 -0.135745 -0.012442 6 C 0.504159 0.226203 -0.363448 -0.013131 0.041258 -0.032703 7 H 1.057222 -0.298846 -0.177863 -0.011090 -0.027127 -0.013226 8 H -0.298846 1.030343 -0.262345 -0.014316 -0.023037 -0.026007 9 C -0.177863 -0.262345 6.714835 0.294491 -0.466786 -0.028570 10 H -0.011090 -0.014316 0.294491 0.616301 -0.223655 -0.018069 11 C -0.027127 -0.023037 -0.466786 -0.223655 6.653617 0.461317 12 H -0.013226 -0.026007 -0.028570 -0.018069 0.461317 0.412404 13 H 0.012654 -0.003390 -0.002579 0.020415 0.312714 -0.024685 14 H -0.009527 0.009250 -0.092865 -0.053195 0.555763 0.023400 15 C -0.163696 0.039750 -0.038538 -0.008042 0.015530 0.003629 16 H -0.005884 -0.019240 0.002695 0.001443 -0.000149 0.000186 17 H -0.044613 0.002822 0.012002 -0.000841 0.000504 0.000219 18 H -0.005608 -0.001626 0.008755 -0.000393 0.000876 0.000277 19 O 0.025990 0.015737 0.033369 -0.012854 -0.015481 -0.002554 20 O 0.016698 0.012675 -0.007318 -0.007623 0.000362 -0.000101 21 H -0.032026 0.006258 0.011250 0.012742 0.003672 0.000351 22 O 0.049327 0.037264 -0.345681 -0.058363 0.046759 0.012604 23 O -0.094897 0.023346 -0.064501 0.041209 0.000615 -0.004779 13 14 15 16 17 18 1 H -0.000978 -0.003078 0.030639 0.000905 0.003179 -0.002455 2 C 0.007095 -0.003621 -0.165058 -0.037516 0.015649 -0.035945 3 H 0.000140 -0.000944 -0.032061 -0.006040 -0.000261 -0.001172 4 H 0.000863 0.000348 -0.062430 -0.005966 -0.002244 -0.009890 5 C 0.006245 -0.011553 -0.836439 0.014523 -0.121573 -0.045921 6 C 0.001990 -0.005305 0.119530 -0.023093 -0.033443 0.000362 7 H 0.012654 -0.009527 -0.163696 -0.005884 -0.044613 -0.005608 8 H -0.003390 0.009250 0.039750 -0.019240 0.002822 -0.001626 9 C -0.002579 -0.092865 -0.038538 0.002695 0.012002 0.008755 10 H 0.020415 -0.053195 -0.008042 0.001443 -0.000841 -0.000393 11 C 0.312714 0.555763 0.015530 -0.000149 0.000504 0.000876 12 H -0.024685 0.023400 0.003629 0.000186 0.000219 0.000277 13 H 0.374894 -0.034219 -0.000875 -0.000197 -0.000127 0.000130 14 H -0.034219 0.430004 0.001031 -0.000127 0.000175 0.000078 15 C -0.000875 0.001031 7.292960 0.441239 0.495111 0.452398 16 H -0.000197 -0.000127 0.441239 0.392344 0.008582 -0.005571 17 H -0.000127 0.000175 0.495111 0.008582 0.384309 -0.003622 18 H 0.000130 0.000078 0.452398 -0.005571 -0.003622 0.413412 19 O 0.001575 -0.001072 0.004489 -0.013664 0.010345 -0.018114 20 O -0.000298 -0.000224 -0.006825 -0.001643 -0.007807 0.002300 21 H -0.000564 0.000262 0.000553 -0.001611 -0.000491 0.001641 22 O -0.003453 0.031637 -0.003699 -0.000797 -0.001086 -0.000623 23 O -0.000224 -0.004197 0.005919 0.000800 0.000131 0.000349 19 20 21 22 23 1 H 0.035041 -0.000873 -0.000255 0.002248 -0.001355 2 C 0.099192 0.002119 0.006669 0.005914 -0.005283 3 H -0.005485 0.002242 0.000630 -0.000455 -0.000185 4 H 0.020104 -0.005232 0.000297 -0.001068 0.000427 5 C -0.480860 -0.069260 0.000404 0.020853 -0.007007 6 C 0.070721 -0.042992 0.015960 0.066330 0.034274 7 H 0.025990 0.016698 -0.032026 0.049327 -0.094897 8 H 0.015737 0.012675 0.006258 0.037264 0.023346 9 C 0.033369 -0.007318 0.011250 -0.345681 -0.064501 10 H -0.012854 -0.007623 0.012742 -0.058363 0.041209 11 C -0.015481 0.000362 0.003672 0.046759 0.000615 12 H -0.002554 -0.000101 0.000351 0.012604 -0.004779 13 H 0.001575 -0.000298 -0.000564 -0.003453 -0.000224 14 H -0.001072 -0.000224 0.000262 0.031637 -0.004197 15 C 0.004489 -0.006825 0.000553 -0.003699 0.005919 16 H -0.013664 -0.001643 -0.001611 -0.000797 0.000800 17 H 0.010345 -0.007807 -0.000491 -0.001086 0.000131 18 H -0.018114 0.002300 0.001641 -0.000623 0.000349 19 O 9.065068 -0.210735 0.013525 0.016876 -0.005726 20 O -0.210735 8.678190 0.170401 0.001510 -0.027308 21 H 0.013525 0.170401 0.489297 -0.009255 0.010958 22 O 0.016876 0.001510 -0.009255 8.740939 -0.306741 23 O -0.005726 -0.027308 0.010958 -0.306741 8.785898 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002921 0.001806 0.001629 0.000214 -0.006135 0.003271 2 C 0.001806 0.018828 0.007391 0.000695 -0.012954 0.003383 3 H 0.001629 0.007391 0.001326 0.000755 -0.007700 0.001871 4 H 0.000214 0.000695 0.000755 -0.002239 0.001140 -0.000603 5 C -0.006135 -0.012954 -0.007700 0.001140 0.024960 -0.000084 6 C 0.003271 0.003383 0.001871 -0.000603 -0.000084 0.062054 7 H 0.005300 0.017730 0.002382 -0.000131 -0.031687 -0.011739 8 H -0.005732 -0.023661 -0.002250 -0.000184 0.022749 -0.034898 9 C 0.004542 0.002687 -0.002108 -0.000945 -0.013378 0.004125 10 H -0.001330 -0.003384 -0.001563 -0.000359 0.009991 -0.004914 11 C -0.002081 0.000904 0.000685 0.000462 -0.000120 -0.003528 12 H 0.000108 0.000731 -0.000008 0.000040 0.000796 0.000148 13 H 0.001029 0.000575 0.000237 0.000041 -0.001337 0.008644 14 H -0.001218 -0.000330 0.000049 0.000050 0.000818 -0.006323 15 C -0.002469 -0.011199 -0.002280 0.000424 0.009553 -0.005364 16 H -0.000099 -0.000299 -0.000308 -0.000141 -0.000827 0.000295 17 H -0.000465 -0.001297 -0.000206 0.000024 0.003557 -0.002267 18 H 0.000306 0.000841 0.000153 0.000025 -0.002141 0.001425 19 O -0.000504 -0.002644 -0.000123 0.000264 0.001040 0.002400 20 O 0.000037 0.000500 0.000100 0.000110 -0.001391 0.000191 21 H -0.000142 -0.000299 0.000001 0.000012 0.002108 -0.000465 22 O -0.000842 0.000125 0.000089 0.000096 -0.001147 -0.013437 23 O 0.000465 -0.000742 0.000012 -0.000077 0.004542 0.025302 7 8 9 10 11 12 1 H 0.005300 -0.005732 0.004542 -0.001330 -0.002081 0.000108 2 C 0.017730 -0.023661 0.002687 -0.003384 0.000904 0.000731 3 H 0.002382 -0.002250 -0.002108 -0.001563 0.000685 -0.000008 4 H -0.000131 -0.000184 -0.000945 -0.000359 0.000462 0.000040 5 C -0.031687 0.022749 -0.013378 0.009991 -0.000120 0.000796 6 C -0.011739 -0.034898 0.004125 -0.004914 -0.003528 0.000148 7 H 0.195636 -0.096581 -0.039030 -0.020120 -0.002015 -0.000778 8 H -0.096581 0.044160 0.079093 0.020187 -0.003291 0.004260 9 C -0.039030 0.079093 -0.024320 -0.005144 -0.010238 -0.003371 10 H -0.020120 0.020187 -0.005144 0.013792 -0.005073 0.000192 11 C -0.002015 -0.003291 -0.010238 -0.005073 0.021202 -0.000814 12 H -0.000778 0.004260 -0.003371 0.000192 -0.000814 -0.005466 13 H 0.004923 -0.010807 0.003958 -0.003273 -0.005516 0.001834 14 H -0.003106 0.003244 -0.008816 0.002063 0.006581 0.000506 15 C -0.018681 0.010702 0.002534 0.003229 -0.000411 0.000119 16 H -0.001456 0.002465 -0.000941 -0.000003 0.000144 0.000045 17 H -0.005039 0.001376 0.000179 0.000584 0.000158 0.000071 18 H 0.000887 0.000074 -0.000046 -0.000294 0.000017 -0.000026 19 O -0.004658 0.000431 0.001702 0.000959 0.000240 0.000173 20 O 0.001633 -0.001032 0.000958 0.000069 -0.000001 0.000024 21 H -0.004082 0.000187 0.002449 0.000535 0.000210 0.000051 22 O 0.044331 -0.022983 -0.033083 -0.002393 0.009756 0.000031 23 O -0.042732 0.005788 0.027356 -0.006928 -0.003066 -0.000111 13 14 15 16 17 18 1 H 0.001029 -0.001218 -0.002469 -0.000099 -0.000465 0.000306 2 C 0.000575 -0.000330 -0.011199 -0.000299 -0.001297 0.000841 3 H 0.000237 0.000049 -0.002280 -0.000308 -0.000206 0.000153 4 H 0.000041 0.000050 0.000424 -0.000141 0.000024 0.000025 5 C -0.001337 0.000818 0.009553 -0.000827 0.003557 -0.002141 6 C 0.008644 -0.006323 -0.005364 0.000295 -0.002267 0.001425 7 H 0.004923 -0.003106 -0.018681 -0.001456 -0.005039 0.000887 8 H -0.010807 0.003244 0.010702 0.002465 0.001376 0.000074 9 C 0.003958 -0.008816 0.002534 -0.000941 0.000179 -0.000046 10 H -0.003273 0.002063 0.003229 -0.000003 0.000584 -0.000294 11 C -0.005516 0.006581 -0.000411 0.000144 0.000158 0.000017 12 H 0.001834 0.000506 0.000119 0.000045 0.000071 -0.000026 13 H 0.005949 -0.005831 -0.000330 -0.000011 -0.000068 -0.000001 14 H -0.005831 0.008536 0.000115 0.000000 0.000037 0.000006 15 C -0.000330 0.000115 0.013836 0.001606 0.002716 -0.002298 16 H -0.000011 0.000000 0.001606 -0.000718 0.000242 -0.000335 17 H -0.000068 0.000037 0.002716 0.000242 0.001729 -0.001430 18 H -0.000001 0.000006 -0.002298 -0.000335 -0.001430 0.002868 19 O -0.000429 0.000183 -0.000056 0.000420 -0.000504 0.000384 20 O -0.000003 -0.000019 -0.000593 -0.000046 -0.000272 0.000221 21 H 0.000006 -0.000010 0.000235 0.000036 0.000181 -0.000051 22 O -0.001051 0.005900 -0.000632 0.000012 -0.000406 0.000072 23 O 0.000261 -0.000635 0.000190 -0.000019 0.000494 -0.000035 19 20 21 22 23 1 H -0.000504 0.000037 -0.000142 -0.000842 0.000465 2 C -0.002644 0.000500 -0.000299 0.000125 -0.000742 3 H -0.000123 0.000100 0.000001 0.000089 0.000012 4 H 0.000264 0.000110 0.000012 0.000096 -0.000077 5 C 0.001040 -0.001391 0.002108 -0.001147 0.004542 6 C 0.002400 0.000191 -0.000465 -0.013437 0.025302 7 H -0.004658 0.001633 -0.004082 0.044331 -0.042732 8 H 0.000431 -0.001032 0.000187 -0.022983 0.005788 9 C 0.001702 0.000958 0.002449 -0.033083 0.027356 10 H 0.000959 0.000069 0.000535 -0.002393 -0.006928 11 C 0.000240 -0.000001 0.000210 0.009756 -0.003066 12 H 0.000173 0.000024 0.000051 0.000031 -0.000111 13 H -0.000429 -0.000003 0.000006 -0.001051 0.000261 14 H 0.000183 -0.000019 -0.000010 0.005900 -0.000635 15 C -0.000056 -0.000593 0.000235 -0.000632 0.000190 16 H 0.000420 -0.000046 0.000036 0.000012 -0.000019 17 H -0.000504 -0.000272 0.000181 -0.000406 0.000494 18 H 0.000384 0.000221 -0.000051 0.000072 -0.000035 19 O 0.002584 -0.000462 0.000178 -0.000481 0.000975 20 O -0.000462 -0.000180 -0.000189 0.000107 -0.001048 21 H 0.000178 -0.000189 -0.000895 -0.001248 -0.001233 22 O -0.000481 0.000107 -0.001248 0.496795 -0.161493 23 O 0.000975 -0.001048 -0.001233 -0.161493 0.830935 Mulliken charges and spin densities: 1 2 1 H 0.307145 0.000611 2 C -1.333653 -0.000614 3 H 0.311238 0.000134 4 H 0.176162 -0.000327 5 C 2.480513 0.002355 6 C -0.899716 0.029486 7 H 0.173431 -0.009010 8 H 0.402532 -0.006701 9 C 0.796167 -0.011837 10 H 0.359839 -0.003178 11 C -1.204099 0.004208 12 H 0.249647 -0.001446 13 H 0.332873 -0.001198 14 H 0.167979 0.001800 15 C -1.585113 0.000944 16 H 0.258782 0.000064 17 H 0.283080 -0.000603 18 H 0.250363 0.000622 19 O -0.645486 0.002076 20 O -0.498259 -0.001284 21 H 0.299333 -0.002425 22 O -0.301040 0.318120 23 O -0.381721 0.678204 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.539108 -0.000196 5 C 2.480513 0.002355 6 C -0.323752 0.013775 9 C 1.156007 -0.015015 11 C -0.453599 0.003363 15 C -0.792888 0.001026 19 O -0.645486 0.002076 20 O -0.198926 -0.003709 22 O -0.301040 0.318120 23 O -0.381721 0.678204 APT charges: 1 1 H -0.003107 2 C -0.012268 3 H 0.002645 4 H 0.006268 5 C 0.465162 6 C -0.068269 7 H 0.013316 8 H -0.000905 9 C 0.395530 10 H 0.000283 11 C 0.011035 12 H 0.005571 13 H 0.015172 14 H 0.002517 15 C -0.025972 16 H 0.000785 17 H 0.017033 18 H -0.006664 19 O -0.353454 20 O -0.334597 21 H 0.314864 22 O -0.276767 23 O -0.168179 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.006462 5 C 0.465162 6 C -0.055858 9 C 0.395813 11 C 0.034296 15 C -0.014818 19 O -0.353454 20 O -0.019733 22 O -0.276767 23 O -0.168179 Electronic spatial extent (au): = 1580.1617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2943 Y= -3.9384 Z= 0.8876 Tot= 4.0479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5543 YY= -63.0695 ZZ= -61.2550 XY= 0.3229 XZ= 2.9502 YZ= 1.1674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5947 YY= -0.1099 ZZ= 1.7046 XY= 0.3229 XZ= 2.9502 YZ= 1.1674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1242 YYY= 8.1852 ZZZ= -1.7150 XYY= -5.9643 XXY= -10.9677 XXZ= -3.2508 XZZ= -6.3230 YZZ= 3.4695 YYZ= 0.8002 XYZ= 3.2107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.2673 YYYY= -652.8869 ZZZZ= -245.5345 XXXY= 14.1701 XXXZ= -1.8024 YYYX= -9.5969 YYYZ= -4.7216 ZZZX= -4.7844 ZZZY= -2.8125 XXYY= -311.6935 XXZZ= -224.2268 YYZZ= -145.8872 XXYZ= 2.2585 YYXZ= 3.4467 ZZXY= -3.5710 N-N= 6.142968926592D+02 E-N=-2.486204787132D+03 KE= 5.340914079008D+02 Exact polarizability: 98.600 -0.676 102.187 0.993 0.779 80.208 Approx polarizability: 97.008 -0.813 111.477 -1.260 0.121 93.006 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08240 0.02940 0.02749 2 C(13) -0.00008 -0.08810 -0.03144 -0.02939 3 H(1) -0.00001 -0.02571 -0.00917 -0.00858 4 H(1) -0.00001 -0.02917 -0.01041 -0.00973 5 C(13) -0.00052 -0.58596 -0.20909 -0.19546 6 C(13) 0.00322 3.61924 1.29144 1.20725 7 H(1) -0.00048 -2.12427 -0.75799 -0.70858 8 H(1) -0.00036 -1.61050 -0.57467 -0.53721 9 C(13) -0.01046 -11.75855 -4.19574 -3.92223 10 H(1) 0.00464 20.72542 7.39535 6.91326 11 C(13) -0.00042 -0.46922 -0.16743 -0.15651 12 H(1) -0.00015 -0.67665 -0.24144 -0.22570 13 H(1) -0.00042 -1.86961 -0.66712 -0.62364 14 H(1) -0.00010 -0.42496 -0.15163 -0.14175 15 C(13) 0.00127 1.42596 0.50882 0.47565 16 H(1) -0.00002 -0.08466 -0.03021 -0.02824 17 H(1) -0.00001 -0.05204 -0.01857 -0.01736 18 H(1) 0.00013 0.57352 0.20464 0.19130 19 O(17) 0.00024 -0.14419 -0.05145 -0.04810 20 O(17) -0.00116 0.70060 0.24999 0.23369 21 H(1) 0.00012 0.54086 0.19299 0.18041 22 O(17) 0.04197 -25.44323 -9.07878 -8.48695 23 O(17) 0.04144 -25.12159 -8.96401 -8.37966 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000400 0.000564 -0.000964 2 Atom 0.001062 0.000094 -0.001156 3 Atom 0.000470 0.000597 -0.001067 4 Atom 0.000891 -0.000198 -0.000693 5 Atom 0.005693 -0.002120 -0.003573 6 Atom 0.015732 -0.009618 -0.006115 7 Atom 0.006989 -0.003988 -0.003001 8 Atom -0.000075 0.001757 -0.001681 9 Atom 0.001067 0.009476 -0.010543 10 Atom -0.001543 0.003724 -0.002182 11 Atom -0.005604 0.010002 -0.004398 12 Atom -0.004280 0.007798 -0.003517 13 Atom -0.002249 0.004427 -0.002178 14 Atom -0.003943 0.007403 -0.003461 15 Atom 0.003125 -0.001695 -0.001430 16 Atom 0.001188 -0.000531 -0.000657 17 Atom 0.002422 -0.001350 -0.001072 18 Atom 0.001600 -0.000784 -0.000816 19 Atom 0.014529 -0.007535 -0.006994 20 Atom 0.003924 -0.003244 -0.000680 21 Atom 0.019594 -0.010451 -0.009144 22 Atom -0.524498 -0.868555 1.393053 23 Atom -0.853195 -1.462610 2.315805 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002158 -0.001134 0.001231 2 Atom -0.001921 -0.000574 0.000604 3 Atom -0.001584 -0.000120 0.000146 4 Atom -0.001101 -0.000572 0.000360 5 Atom -0.002398 -0.001188 -0.000196 6 Atom -0.002310 0.018566 0.000393 7 Atom -0.006810 0.010646 -0.004178 8 Atom -0.003912 0.002874 -0.003709 9 Atom -0.011719 -0.001224 0.003600 10 Atom -0.009057 -0.009031 0.010021 11 Atom -0.001590 -0.000047 -0.000079 12 Atom 0.000837 -0.000085 -0.002840 13 Atom -0.001467 -0.000173 0.000934 14 Atom 0.002937 0.000894 0.003674 15 Atom -0.000684 0.001752 -0.000033 16 Atom -0.001095 0.000908 -0.000515 17 Atom -0.000381 0.001415 -0.000022 18 Atom -0.000569 0.000123 -0.000048 19 Atom -0.003054 -0.001341 0.000411 20 Atom 0.004404 -0.007151 -0.002930 21 Atom 0.006843 -0.007472 -0.001634 22 Atom 0.010048 0.874648 0.145834 23 Atom 0.072515 1.467999 0.216880 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.904 -0.322 -0.301 0.5465 0.7382 -0.3955 1 H(1) Bbb -0.0016 -0.856 -0.305 -0.286 0.5357 0.0548 0.8426 Bcc 0.0033 1.760 0.628 0.587 -0.6437 0.6724 0.3655 Baa -0.0015 -0.200 -0.072 -0.067 0.3996 0.7062 -0.5844 2 C(13) Bbb -0.0012 -0.166 -0.059 -0.056 0.5007 0.3658 0.7845 Bcc 0.0027 0.367 0.131 0.122 0.7678 -0.6062 -0.2074 Baa -0.0011 -0.579 -0.206 -0.193 -0.2556 -0.3199 0.9123 3 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.6758 0.6158 0.4052 Bcc 0.0021 1.136 0.405 0.379 -0.6914 0.7201 0.0588 Baa -0.0009 -0.472 -0.168 -0.158 0.3157 0.7856 -0.5321 4 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.4795 0.3518 0.8040 Bcc 0.0018 0.940 0.335 0.313 0.8188 -0.5090 -0.2656 Baa -0.0039 -0.526 -0.188 -0.176 0.2044 0.3708 0.9059 5 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 0.1995 0.8903 -0.4094 Bcc 0.0065 0.871 0.311 0.290 0.9583 -0.2645 -0.1080 Baa -0.0170 -2.286 -0.816 -0.762 -0.4937 -0.1987 0.8466 6 C(13) Bbb -0.0094 -1.262 -0.450 -0.421 -0.0557 0.9788 0.1972 Bcc 0.0264 3.548 1.266 1.184 0.8678 -0.0502 0.4943 Baa -0.0098 -5.213 -1.860 -1.739 -0.5476 -0.0411 0.8357 7 H(1) Bbb -0.0070 -3.761 -1.342 -1.255 0.2790 0.9327 0.2287 Bcc 0.0168 8.974 3.202 2.994 0.7889 -0.3584 0.4992 Baa -0.0041 -2.205 -0.787 -0.736 -0.2492 0.3922 0.8855 8 H(1) Bbb -0.0032 -1.694 -0.604 -0.565 0.7978 0.6014 -0.0419 Bcc 0.0073 3.899 1.391 1.301 -0.5490 0.6961 -0.4627 Baa -0.0113 -1.514 -0.540 -0.505 -0.1354 -0.2431 0.9605 9 C(13) Bbb -0.0069 -0.927 -0.331 -0.309 0.8129 0.5270 0.2480 Bcc 0.0182 2.440 0.871 0.814 -0.5665 0.8143 0.1262 Baa -0.0111 -5.908 -2.108 -1.971 0.5777 -0.1848 0.7950 10 H(1) Bbb -0.0080 -4.254 -1.518 -1.419 0.6244 0.7273 -0.2847 Bcc 0.0190 10.163 3.626 3.390 -0.5256 0.6609 0.5356 Baa -0.0058 -0.774 -0.276 -0.258 0.9941 0.1004 0.0399 11 C(13) Bbb -0.0044 -0.590 -0.211 -0.197 -0.0402 0.0011 0.9992 Bcc 0.0102 1.364 0.487 0.455 -0.1003 0.9949 -0.0051 Baa -0.0044 -2.344 -0.837 -0.782 0.8779 -0.1650 -0.4496 12 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.4745 0.1723 0.8633 Bcc 0.0085 4.548 1.623 1.517 0.0650 0.9711 -0.2295 Baa -0.0026 -1.365 -0.487 -0.455 0.9725 0.2158 -0.0871 13 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 0.1133 -0.1124 0.9872 Bcc 0.0049 2.595 0.926 0.866 -0.2033 0.9699 0.1337 Baa -0.0047 -2.485 -0.887 -0.829 0.9712 -0.2383 0.0061 14 H(1) Bbb -0.0046 -2.447 -0.873 -0.816 -0.0736 -0.2756 0.9584 Bcc 0.0092 4.932 1.760 1.645 0.2267 0.9312 0.2853 Baa -0.0021 -0.285 -0.102 -0.095 -0.3341 -0.4663 0.8191 15 C(13) Bbb -0.0017 -0.225 -0.080 -0.075 -0.0499 0.8766 0.4786 Bcc 0.0038 0.510 0.182 0.170 0.9412 -0.1190 0.3161 Baa -0.0011 -0.597 -0.213 -0.199 0.1216 0.7727 0.6230 16 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.5311 -0.4796 0.6985 Bcc 0.0021 1.127 0.402 0.376 0.8385 -0.4159 0.3520 Baa -0.0016 -0.864 -0.308 -0.288 -0.3358 -0.4057 0.8501 17 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 -0.0620 0.9100 0.4099 Bcc 0.0030 1.576 0.562 0.526 0.9399 -0.0849 0.3308 Baa -0.0009 -0.489 -0.175 -0.163 0.2066 0.9572 0.2028 18 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.0936 -0.1869 0.9779 Bcc 0.0017 0.926 0.330 0.309 0.9739 -0.2210 0.0510 Baa -0.0080 0.579 0.207 0.193 0.1166 0.9644 -0.2375 19 O(17) Bbb -0.0070 0.508 0.181 0.170 0.0926 0.2276 0.9694 Bcc 0.0150 -1.088 -0.388 -0.363 0.9889 -0.1350 -0.0627 Baa -0.0059 0.431 0.154 0.144 0.6391 -0.2540 0.7260 20 O(17) Bbb -0.0051 0.372 0.133 0.124 -0.1119 0.9031 0.4145 Bcc 0.0111 -0.802 -0.286 -0.268 0.7610 0.3461 -0.5487 Baa -0.0119 -6.368 -2.272 -2.124 -0.2095 0.9778 0.0116 21 H(1) Bbb -0.0110 -5.853 -2.088 -1.952 0.2294 0.0376 0.9726 Bcc 0.0229 12.221 4.361 4.076 0.9505 0.2064 -0.2321 Baa -0.9135 66.100 23.586 22.049 0.5959 0.7550 -0.2737 22 O(17) Bbb -0.8260 59.772 21.328 19.938 0.7178 -0.6536 -0.2400 Bcc 1.7395 -125.872 -44.914 -41.986 0.3601 0.0535 0.9314 Baa -1.4773 106.899 38.144 35.658 0.1981 0.9712 -0.1322 23 O(17) Bbb -1.4259 103.179 36.817 34.417 0.9100 -0.2323 -0.3435 Bcc 2.9033 -210.078 -74.961 -70.075 0.3644 0.0522 0.9298 --------------------------------------------------------------------------------- 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 --- -11.3892 -7.9298 -5.3623 -0.0004 0.0006 0.0008 Low frequencies --- 72.9095 109.5457 126.6231 Diagonal vibrational polarizability: 13.8975106 12.9452053 9.9924762 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 -- 72.9032 109.5416 126.6187 Red. masses -- 4.9113 3.7018 6.0893 Frc consts -- 0.0154 0.0262 0.0575 IR Inten -- 0.5785 2.8572 0.7568 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.14 -0.13 -0.14 0.14 -0.07 0.02 0.10 -0.09 2 6 -0.03 0.09 -0.15 -0.16 -0.01 -0.02 -0.05 0.04 -0.01 3 1 0.02 0.03 -0.23 -0.34 -0.04 -0.05 -0.18 0.04 -0.01 4 1 -0.06 0.15 -0.19 -0.12 -0.15 0.03 0.01 -0.01 0.09 5 6 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.05 0.05 -0.02 6 6 0.02 -0.05 0.01 0.00 0.17 0.02 -0.08 0.07 -0.07 7 1 0.00 -0.07 0.04 0.04 0.28 -0.14 -0.14 0.13 -0.17 8 1 0.07 -0.06 -0.02 -0.03 0.29 0.16 -0.05 0.15 0.03 9 6 -0.01 -0.09 0.04 0.01 0.06 0.02 -0.05 -0.10 -0.07 10 1 -0.03 -0.24 0.00 -0.01 0.09 0.02 -0.04 -0.27 -0.11 11 6 -0.09 -0.04 0.26 0.18 -0.04 0.01 -0.03 -0.11 0.16 12 1 -0.05 0.12 0.30 0.18 -0.07 0.01 0.00 0.06 0.21 13 1 -0.14 -0.12 0.34 0.29 0.05 0.05 -0.02 -0.14 0.28 14 1 -0.12 -0.09 0.30 0.20 -0.16 -0.01 -0.04 -0.24 0.19 15 6 0.03 -0.09 -0.04 0.04 -0.15 -0.02 -0.09 0.03 0.02 16 1 0.06 -0.17 -0.13 -0.02 -0.19 -0.05 -0.07 -0.04 -0.05 17 1 0.04 -0.15 0.08 0.15 -0.16 0.03 -0.14 -0.03 0.10 18 1 0.01 -0.02 -0.07 0.03 -0.22 -0.04 -0.08 0.12 0.05 19 8 -0.02 0.11 0.07 0.10 0.03 0.01 0.00 0.05 -0.03 20 8 -0.01 0.05 0.21 0.13 0.03 0.02 0.23 0.09 -0.05 21 1 -0.01 0.07 0.12 0.14 0.10 -0.09 0.23 0.14 0.17 22 8 0.05 0.02 -0.08 -0.09 -0.05 0.02 -0.10 -0.07 -0.28 23 8 0.08 -0.03 -0.29 -0.22 -0.02 -0.06 0.17 -0.06 0.29 4 5 6 A A A Frequencies -- 179.6307 195.5340 216.2359 Red. masses -- 3.5688 1.6052 1.7300 Frc consts -- 0.0678 0.0362 0.0477 IR Inten -- 0.4125 2.6366 3.0234 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.07 -0.16 0.10 0.11 -0.11 -0.22 -0.21 0.26 2 6 0.17 0.04 -0.07 -0.02 -0.01 0.04 -0.03 0.01 0.02 3 1 0.11 0.01 -0.11 -0.25 -0.02 0.02 0.35 0.06 0.07 4 1 0.22 0.10 0.05 0.09 -0.12 0.21 -0.20 0.18 -0.28 5 6 0.03 0.00 -0.05 -0.03 0.01 0.01 -0.03 0.01 0.01 6 6 -0.01 -0.04 -0.12 -0.01 -0.03 0.04 -0.02 -0.04 0.03 7 1 -0.01 -0.07 -0.07 -0.02 -0.03 0.04 -0.03 -0.06 0.07 8 1 0.02 -0.06 -0.14 0.00 -0.03 0.03 0.00 -0.06 0.00 9 6 -0.09 -0.02 -0.01 0.00 -0.01 0.03 -0.01 -0.02 0.02 10 1 -0.21 0.00 -0.04 0.01 0.03 0.04 0.00 0.01 0.04 11 6 -0.13 0.01 0.07 -0.01 -0.01 -0.06 -0.03 -0.02 -0.05 12 1 0.11 -0.05 0.14 -0.01 -0.09 -0.07 -0.09 -0.05 -0.08 13 1 -0.24 0.00 -0.16 -0.02 0.01 -0.13 -0.03 -0.02 -0.04 14 1 -0.30 0.10 0.29 -0.01 0.05 -0.06 0.01 0.02 -0.10 15 6 -0.11 -0.01 0.12 0.01 0.07 -0.04 0.00 0.06 -0.04 16 1 -0.19 -0.04 0.09 0.36 -0.15 -0.31 -0.17 0.26 0.20 17 1 -0.21 -0.04 0.15 -0.21 -0.15 0.28 0.16 0.24 -0.31 18 1 -0.03 0.05 0.27 -0.08 0.54 -0.16 0.03 -0.28 -0.03 19 8 0.14 0.01 -0.04 -0.09 -0.02 0.00 -0.06 0.01 0.00 20 8 0.13 0.02 -0.07 0.12 0.01 0.01 0.16 0.04 0.02 21 1 0.14 0.06 -0.15 0.13 0.12 0.06 0.17 0.16 0.08 22 8 -0.03 -0.01 0.17 0.01 0.00 0.05 0.00 -0.02 0.04 23 8 -0.12 -0.02 -0.03 0.00 -0.02 -0.06 -0.01 -0.04 -0.04 7 8 9 A A A Frequencies -- 232.4679 245.6496 263.7868 Red. masses -- 1.2422 1.5872 1.5724 Frc consts -- 0.0396 0.0564 0.0645 IR Inten -- 1.4019 1.2847 1.0411 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.13 0.09 -0.08 -0.26 0.23 0.25 0.15 -0.23 2 6 0.07 -0.01 -0.01 0.05 -0.04 0.05 0.04 -0.04 0.03 3 1 0.26 0.01 0.01 0.35 0.03 0.13 -0.39 -0.06 0.03 4 1 0.00 0.11 -0.12 -0.07 0.08 -0.16 0.24 -0.27 0.36 5 6 0.02 -0.02 -0.01 0.02 -0.01 0.00 0.03 -0.01 -0.02 6 6 0.01 -0.01 -0.01 0.01 0.02 -0.02 0.02 -0.02 -0.03 7 1 0.02 0.00 -0.01 0.01 0.04 -0.04 0.02 -0.03 -0.01 8 1 -0.01 0.00 -0.01 -0.02 0.04 0.00 0.01 -0.03 -0.04 9 6 0.00 0.02 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.02 10 1 0.00 0.01 -0.01 0.00 -0.02 -0.04 -0.01 -0.02 -0.03 11 6 -0.03 0.03 0.02 -0.02 0.03 0.03 -0.06 0.03 0.02 12 1 -0.44 0.32 -0.06 0.34 -0.13 0.12 -0.11 0.11 0.02 13 1 0.07 -0.06 0.52 -0.15 0.05 -0.35 -0.10 -0.03 0.09 14 1 0.24 -0.14 -0.31 -0.26 0.17 0.33 -0.04 0.04 -0.01 15 6 0.02 0.00 -0.01 0.07 0.01 -0.05 0.06 0.07 -0.08 16 1 0.15 -0.10 -0.13 0.23 -0.07 -0.15 -0.05 0.26 0.14 17 1 -0.06 -0.09 0.12 0.01 -0.07 0.07 0.19 0.24 -0.33 18 1 -0.01 0.18 -0.05 0.01 0.18 -0.14 0.07 -0.20 -0.09 19 8 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 20 8 0.02 -0.02 0.02 0.00 -0.04 0.07 0.02 -0.03 0.10 21 1 0.02 0.00 0.00 0.01 -0.02 0.04 0.03 0.00 0.08 22 8 -0.03 0.00 -0.01 -0.05 0.00 -0.09 -0.02 -0.01 -0.03 23 8 -0.08 0.02 0.02 -0.08 0.03 0.03 -0.07 0.01 0.01 10 11 12 A A A Frequencies -- 294.7578 317.7223 369.9575 Red. masses -- 3.4019 3.7184 2.4746 Frc consts -- 0.1741 0.2212 0.1996 IR Inten -- 2.7611 8.1026 0.2910 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.09 -0.14 0.25 0.28 -0.26 0.29 -0.23 0.02 2 6 0.11 -0.03 -0.07 0.12 0.11 -0.10 0.16 -0.02 0.12 3 1 0.16 -0.05 -0.09 0.05 -0.04 -0.31 0.17 0.09 0.26 4 1 0.15 0.09 0.02 0.20 0.28 0.06 0.24 0.02 0.27 5 6 -0.06 -0.07 -0.06 0.01 -0.03 0.10 -0.03 0.03 -0.03 6 6 -0.03 0.01 -0.04 0.02 -0.07 0.16 -0.04 0.09 -0.03 7 1 0.08 0.03 -0.07 0.04 -0.10 0.21 -0.03 0.19 -0.18 8 1 -0.09 0.03 -0.02 -0.02 -0.12 0.10 -0.06 0.21 0.11 9 6 -0.01 0.08 -0.01 0.05 0.02 0.08 -0.07 -0.01 0.00 10 1 -0.04 0.09 -0.02 0.18 -0.02 0.11 -0.11 0.00 0.00 11 6 0.21 -0.03 0.07 0.00 0.05 0.02 -0.03 -0.04 -0.03 12 1 0.33 -0.07 0.10 0.05 -0.03 0.02 -0.07 -0.09 -0.06 13 1 0.40 0.12 0.08 -0.07 0.04 -0.12 0.02 0.00 -0.03 14 1 0.19 -0.29 0.11 -0.05 0.18 0.07 0.01 -0.07 -0.08 15 6 -0.16 0.03 0.01 0.08 -0.11 0.04 0.04 -0.16 -0.06 16 1 -0.26 0.10 0.09 -0.02 -0.10 0.06 -0.07 -0.24 -0.14 17 1 -0.24 0.07 -0.09 0.24 -0.07 0.02 0.28 -0.18 0.03 18 1 -0.08 -0.01 0.15 0.08 -0.28 0.01 0.02 -0.34 -0.12 19 8 -0.16 -0.06 -0.04 -0.15 -0.08 0.05 -0.09 0.06 -0.01 20 8 0.05 -0.11 0.11 0.04 0.04 -0.16 -0.02 0.08 0.00 21 1 0.06 0.05 0.13 0.04 0.08 0.06 -0.02 0.09 0.03 22 8 0.00 0.09 0.02 -0.05 0.01 -0.14 -0.03 0.02 0.06 23 8 0.01 0.09 -0.02 -0.11 0.05 0.02 0.07 -0.03 -0.02 13 14 15 A A A Frequencies -- 389.9611 406.4143 474.6687 Red. masses -- 2.4674 2.5672 3.1209 Frc consts -- 0.2211 0.2498 0.4143 IR Inten -- 3.4839 6.6824 4.1854 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.18 -0.15 -0.02 -0.03 -0.01 0.05 -0.22 -0.01 2 6 0.05 0.07 -0.11 0.00 -0.02 -0.03 0.03 -0.08 -0.01 3 1 0.11 -0.07 -0.29 0.02 -0.01 -0.02 0.01 0.03 0.14 4 1 0.04 0.25 -0.09 -0.01 -0.01 -0.05 0.05 -0.17 0.03 5 6 0.00 -0.04 0.04 0.01 -0.01 -0.03 0.01 0.03 -0.14 6 6 -0.04 0.14 0.06 0.07 0.13 0.00 0.10 -0.01 0.13 7 1 0.02 0.34 -0.23 0.11 0.33 -0.30 0.20 -0.07 0.23 8 1 -0.08 0.36 0.33 0.03 0.35 0.26 0.30 -0.08 0.04 9 6 -0.08 -0.02 0.09 0.14 -0.01 -0.02 0.02 -0.01 0.25 10 1 -0.06 -0.01 0.09 0.16 -0.02 -0.02 0.13 -0.06 0.27 11 6 -0.06 -0.04 -0.05 -0.06 0.12 -0.01 -0.02 -0.01 -0.03 12 1 -0.14 -0.18 -0.11 -0.10 0.23 0.00 -0.19 -0.27 -0.14 13 1 -0.02 0.01 -0.11 -0.30 -0.08 -0.04 0.00 0.05 -0.15 14 1 0.00 0.03 -0.13 -0.09 0.37 0.03 0.10 0.20 -0.18 15 6 0.04 0.08 -0.02 -0.08 -0.01 0.06 -0.11 -0.02 -0.02 16 1 0.16 0.16 0.07 -0.21 -0.04 0.04 -0.26 -0.07 -0.07 17 1 0.01 0.13 -0.12 -0.16 -0.04 0.07 -0.23 -0.06 0.03 18 1 -0.01 0.10 -0.11 0.01 -0.01 0.22 -0.01 0.02 0.18 19 8 0.07 -0.07 0.03 -0.12 -0.01 -0.04 0.07 0.08 -0.11 20 8 -0.01 -0.11 0.03 0.00 -0.03 0.04 -0.01 0.01 0.03 21 1 0.00 -0.11 -0.11 0.01 0.08 0.01 -0.02 -0.08 0.13 22 8 -0.08 0.02 0.01 0.12 -0.11 0.00 -0.10 0.02 -0.09 23 8 0.09 -0.04 -0.01 -0.03 -0.07 0.01 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 529.2948 537.8989 558.0305 Red. masses -- 2.8527 3.2092 2.2130 Frc consts -- 0.4709 0.5471 0.4060 IR Inten -- 7.3221 8.9813 35.6525 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.21 0.10 0.19 -0.11 -0.11 0.04 0.08 0.01 2 6 -0.03 0.16 0.07 0.04 0.01 0.01 -0.02 0.13 0.06 3 1 -0.06 0.16 0.07 0.12 0.01 0.00 0.01 0.13 0.07 4 1 -0.05 0.11 0.03 0.11 0.21 0.17 0.01 0.19 0.12 5 6 0.04 0.15 -0.02 -0.15 -0.02 0.01 -0.07 0.08 0.00 6 6 0.01 0.04 -0.03 -0.09 -0.02 0.08 -0.02 0.00 0.04 7 1 -0.08 -0.17 0.26 -0.04 -0.13 0.25 -0.11 -0.03 0.06 8 1 0.10 -0.17 -0.28 -0.10 -0.17 -0.11 0.09 -0.04 -0.02 9 6 -0.04 0.07 -0.01 0.03 0.12 0.00 0.05 -0.07 0.01 10 1 -0.09 0.10 -0.01 0.11 0.18 0.04 0.09 -0.15 0.00 11 6 0.01 0.07 0.00 0.07 0.19 0.03 -0.02 -0.08 -0.01 12 1 0.02 0.10 0.01 0.14 0.31 0.08 -0.05 -0.11 -0.02 13 1 0.02 0.07 0.03 0.01 0.13 0.06 -0.04 -0.09 -0.03 14 1 0.01 0.04 0.01 0.01 0.20 0.11 -0.01 -0.04 -0.02 15 6 0.06 -0.01 0.06 -0.12 -0.02 -0.14 -0.04 -0.02 -0.05 16 1 -0.14 -0.15 -0.08 0.02 0.02 -0.11 -0.11 -0.09 -0.12 17 1 0.21 -0.09 0.22 -0.06 0.01 -0.18 0.09 -0.05 0.03 18 1 0.11 -0.14 0.13 -0.22 -0.01 -0.31 -0.06 -0.12 -0.09 19 8 -0.03 -0.05 -0.13 0.11 0.00 0.04 0.03 -0.02 -0.06 20 8 0.02 -0.17 0.02 0.00 0.01 0.00 0.01 -0.10 0.05 21 1 -0.01 -0.29 0.45 0.02 0.04 -0.29 0.08 0.26 -0.77 22 8 -0.07 -0.03 0.01 -0.02 -0.10 0.00 0.10 0.02 -0.02 23 8 0.05 -0.09 -0.03 0.06 -0.15 -0.01 -0.05 0.09 0.04 19 20 21 A A A Frequencies -- 595.0490 793.4318 842.5998 Red. masses -- 1.5951 3.9647 2.4003 Frc consts -- 0.3328 1.4706 1.0041 IR Inten -- 68.6273 1.7914 5.6004 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.01 0.04 -0.11 0.20 0.19 -0.01 0.03 0.02 2 6 0.00 -0.04 -0.02 -0.02 0.17 0.10 0.00 0.01 0.01 3 1 -0.05 -0.02 0.00 -0.11 0.24 0.21 -0.01 0.00 0.00 4 1 -0.03 -0.15 -0.09 -0.04 0.03 0.05 0.00 0.00 -0.01 5 6 0.07 0.00 -0.01 0.04 -0.02 -0.01 0.01 -0.01 0.00 6 6 0.04 -0.02 -0.02 0.22 -0.07 -0.19 -0.02 -0.08 0.11 7 1 0.09 -0.04 0.01 0.35 0.06 -0.36 -0.09 0.07 -0.12 8 1 0.01 -0.07 -0.08 0.26 0.09 -0.01 -0.05 0.07 0.29 9 6 -0.04 0.05 0.01 0.05 -0.04 0.04 0.13 -0.09 -0.10 10 1 -0.07 0.08 0.01 -0.14 0.00 0.00 0.18 0.28 0.02 11 6 0.01 0.04 0.00 0.03 0.02 0.01 0.05 -0.05 -0.06 12 1 0.02 0.03 0.00 -0.08 -0.02 -0.04 0.16 0.48 0.09 13 1 0.04 0.07 0.01 -0.05 -0.04 -0.03 -0.31 -0.43 0.16 14 1 0.01 0.01 0.00 0.08 0.18 -0.06 -0.15 0.05 0.20 15 6 0.07 0.01 0.07 -0.14 -0.04 -0.12 0.00 0.00 -0.02 16 1 0.01 0.00 0.06 -0.08 0.01 -0.08 -0.08 -0.02 -0.04 17 1 0.01 0.00 0.08 -0.20 -0.01 -0.20 -0.03 -0.02 0.02 18 1 0.12 0.02 0.16 -0.17 0.00 -0.17 0.04 -0.01 0.06 19 8 -0.07 0.00 -0.01 -0.02 -0.08 0.21 0.02 0.03 -0.07 20 8 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 0.00 0.01 21 1 0.07 0.40 -0.81 0.01 -0.01 -0.02 0.00 -0.01 0.00 22 8 -0.09 -0.01 -0.01 -0.12 0.05 0.00 -0.16 0.09 0.07 23 8 0.05 -0.06 0.00 0.02 0.00 -0.01 0.03 0.01 -0.02 22 23 24 A A A Frequencies -- 877.1557 902.0502 919.8603 Red. masses -- 2.3107 1.9691 2.4826 Frc consts -- 1.0475 0.9440 1.2376 IR Inten -- 2.7597 6.4428 3.0834 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.20 -0.15 0.10 0.06 -0.12 -0.04 0.33 0.09 2 6 0.00 -0.09 -0.07 -0.05 -0.04 0.05 -0.01 0.05 0.11 3 1 0.07 -0.07 -0.04 0.14 -0.25 -0.24 0.04 -0.16 -0.18 4 1 0.05 0.00 0.03 -0.03 0.38 0.14 -0.06 0.27 0.05 5 6 -0.01 0.08 0.00 -0.09 -0.07 0.07 0.06 -0.13 0.05 6 6 0.08 0.21 0.03 0.04 0.04 -0.12 0.14 0.04 0.08 7 1 -0.01 -0.14 0.54 0.01 -0.08 0.05 0.31 0.01 0.16 8 1 0.21 -0.19 -0.46 0.13 -0.08 -0.26 0.05 -0.03 0.00 9 6 0.04 0.03 -0.07 0.07 -0.06 0.04 -0.07 0.12 -0.06 10 1 -0.03 0.07 -0.07 -0.08 -0.11 -0.02 0.00 0.19 -0.03 11 6 -0.02 -0.12 -0.02 0.05 0.00 0.03 -0.10 -0.08 -0.04 12 1 -0.06 0.07 0.01 -0.15 -0.06 -0.06 0.11 0.03 0.06 13 1 -0.23 -0.31 0.03 -0.12 -0.11 -0.08 0.05 0.00 0.09 14 1 -0.09 0.00 0.05 0.13 0.34 -0.08 -0.20 -0.44 0.10 15 6 -0.02 0.01 -0.02 0.01 -0.03 0.09 -0.04 -0.07 -0.05 16 1 -0.09 -0.02 -0.05 0.35 0.08 0.19 0.04 0.07 0.10 17 1 -0.02 -0.01 0.02 0.12 0.07 -0.05 -0.31 -0.01 -0.22 18 1 0.00 0.01 0.02 -0.16 0.01 -0.22 -0.01 0.10 0.03 19 8 -0.02 -0.05 0.12 -0.01 0.02 -0.11 0.00 0.02 -0.10 20 8 0.00 -0.01 -0.02 -0.01 0.04 0.03 -0.01 0.05 0.03 21 1 0.01 0.01 -0.05 -0.01 0.04 0.01 -0.01 0.03 0.01 22 8 -0.03 0.02 0.02 -0.05 0.03 0.01 0.03 -0.03 -0.02 23 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 950.8426 990.6855 1021.5826 Red. masses -- 1.4342 1.5890 1.6920 Frc consts -- 0.7640 0.9189 1.0404 IR Inten -- 1.1727 1.4139 1.9115 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.42 0.17 0.06 -0.16 -0.10 -0.18 0.12 0.23 2 6 0.08 -0.08 0.04 -0.02 -0.04 -0.04 0.09 0.04 -0.02 3 1 -0.05 -0.35 -0.32 0.03 -0.02 -0.01 -0.19 0.14 0.13 4 1 -0.09 -0.11 -0.28 0.02 0.02 0.04 0.00 -0.43 -0.24 5 6 0.05 0.03 0.07 -0.09 0.05 0.00 0.02 -0.03 0.01 6 6 -0.01 0.00 -0.01 0.11 -0.05 0.00 -0.05 0.03 -0.01 7 1 -0.05 -0.01 0.00 0.19 0.07 -0.16 0.11 -0.02 0.09 8 1 -0.04 0.00 -0.02 0.32 0.08 0.16 -0.18 -0.04 -0.09 9 6 0.00 -0.01 0.01 -0.03 0.03 0.00 0.01 0.07 0.03 10 1 -0.03 -0.03 -0.01 0.08 0.17 0.07 0.04 0.11 0.05 11 6 0.01 0.01 0.01 -0.05 0.00 -0.05 0.02 -0.07 0.01 12 1 -0.03 -0.04 -0.01 0.18 0.12 0.06 -0.09 0.02 -0.01 13 1 0.01 0.02 -0.02 0.09 0.07 0.11 -0.18 -0.23 0.00 14 1 0.04 0.05 -0.03 -0.15 -0.33 0.09 -0.01 0.13 0.03 15 6 -0.08 0.07 -0.05 -0.03 0.06 0.09 -0.06 -0.05 0.05 16 1 -0.26 -0.18 -0.31 0.15 -0.06 -0.05 0.33 0.07 0.15 17 1 0.26 -0.04 0.21 0.45 0.06 0.21 0.07 0.08 -0.14 18 1 -0.12 -0.22 -0.15 -0.23 -0.17 -0.30 -0.26 0.01 -0.31 19 8 0.01 -0.02 -0.01 0.00 0.04 0.01 -0.02 0.10 0.00 20 8 -0.01 0.03 0.02 0.01 -0.04 -0.02 0.01 -0.08 -0.04 21 1 -0.01 0.00 0.00 0.01 0.00 0.02 0.02 0.04 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1031.8278 1068.7703 1111.7095 Red. masses -- 4.3765 1.9053 1.7101 Frc consts -- 2.7453 1.2823 1.2452 IR Inten -- 0.3782 9.7776 3.7229 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.11 -0.10 0.07 0.00 -0.08 -0.03 0.19 0.04 2 6 -0.03 -0.09 0.07 -0.05 -0.01 0.04 0.03 -0.03 0.04 3 1 0.16 -0.36 -0.31 0.08 -0.08 -0.07 0.01 -0.17 -0.14 4 1 -0.06 0.31 0.08 -0.01 0.26 0.14 -0.05 0.04 -0.08 5 6 0.03 -0.01 0.05 -0.03 -0.04 -0.03 0.02 0.05 -0.03 6 6 0.04 0.00 0.02 -0.04 -0.06 -0.08 -0.08 0.03 -0.10 7 1 -0.17 -0.01 0.01 0.25 0.02 -0.16 -0.35 -0.04 -0.04 8 1 0.04 0.01 0.04 -0.27 0.01 0.00 0.32 0.02 -0.11 9 6 0.00 -0.07 -0.05 -0.02 0.15 0.09 -0.01 -0.05 0.15 10 1 -0.09 -0.19 -0.11 0.05 0.30 0.15 0.23 0.19 0.28 11 6 -0.01 0.07 0.02 0.04 -0.11 0.00 0.00 0.02 -0.09 12 1 0.01 -0.11 -0.01 -0.14 0.07 -0.02 0.26 0.33 0.07 13 1 0.15 0.23 -0.05 -0.28 -0.38 0.02 0.04 -0.04 0.19 14 1 0.07 -0.02 -0.08 -0.04 0.18 0.09 -0.18 -0.21 0.15 15 6 0.02 -0.01 -0.07 0.06 0.07 -0.03 0.02 -0.06 -0.01 16 1 -0.20 0.00 -0.04 -0.25 -0.08 -0.17 0.08 0.08 0.13 17 1 -0.23 -0.06 -0.04 0.08 -0.06 0.21 -0.18 0.01 -0.17 18 1 0.18 0.06 0.22 0.20 -0.07 0.22 0.04 0.11 0.05 19 8 -0.04 0.32 0.11 0.01 0.03 0.03 -0.01 -0.01 0.03 20 8 0.03 -0.24 -0.13 0.00 -0.02 -0.02 0.00 0.00 0.00 21 1 0.07 0.07 -0.03 0.00 0.00 0.01 0.00 0.02 -0.01 22 8 -0.03 0.01 0.02 0.04 -0.03 -0.03 0.03 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1171.7653 1211.0261 1229.1512 Red. masses -- 2.1415 1.9655 2.3406 Frc consts -- 1.7324 1.6983 2.0835 IR Inten -- 16.7586 22.4542 10.5941 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.08 -0.04 0.06 0.02 -0.08 0.13 -0.36 -0.21 2 6 -0.02 0.01 -0.01 -0.01 -0.06 0.01 -0.09 0.00 -0.08 3 1 0.02 0.05 0.04 0.08 -0.17 -0.14 0.20 0.16 0.14 4 1 0.02 0.02 0.05 -0.03 0.06 -0.03 0.11 0.05 0.29 5 6 0.03 -0.02 0.03 0.03 0.18 -0.01 0.22 0.01 0.17 6 6 -0.04 0.01 -0.08 0.02 -0.10 0.03 0.05 0.00 -0.03 7 1 -0.14 -0.03 -0.03 -0.41 0.04 -0.23 -0.41 -0.07 0.00 8 1 -0.35 -0.04 -0.14 0.25 0.11 0.27 -0.30 0.03 0.03 9 6 0.24 0.05 0.02 0.00 0.13 -0.06 -0.06 0.00 0.08 10 1 0.41 0.26 0.12 -0.04 0.32 -0.03 -0.17 -0.03 0.04 11 6 -0.14 -0.02 0.05 0.01 -0.05 0.08 0.03 0.00 -0.04 12 1 0.02 -0.43 0.02 -0.26 -0.26 -0.05 0.05 0.17 0.00 13 1 0.18 0.26 0.00 -0.10 -0.06 -0.14 -0.03 -0.08 0.08 14 1 -0.02 -0.40 -0.09 0.11 0.15 -0.07 -0.07 0.03 0.08 15 6 -0.01 0.01 0.00 -0.02 -0.08 0.01 -0.08 0.01 -0.02 16 1 -0.03 -0.02 -0.04 0.14 0.09 0.17 -0.08 -0.09 -0.14 17 1 0.01 0.00 0.02 -0.15 0.04 -0.23 -0.04 0.03 -0.06 18 1 -0.02 -0.03 -0.03 -0.08 0.14 -0.08 -0.20 -0.09 -0.25 19 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.02 0.01 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 21 1 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 22 8 -0.05 0.04 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 23 8 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1266.5560 1290.3054 1308.2924 Red. masses -- 2.1843 11.7709 1.7757 Frc consts -- 2.0645 11.5463 1.7907 IR Inten -- 24.3422 9.7991 11.8257 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.18 0.16 0.00 -0.09 -0.01 0.00 0.05 -0.01 2 6 0.06 0.03 -0.07 0.00 0.00 -0.03 -0.03 0.03 0.01 3 1 -0.16 0.12 0.08 0.02 0.01 0.00 0.06 0.10 0.10 4 1 0.08 -0.33 -0.07 0.03 -0.09 0.02 0.02 0.13 0.13 5 6 -0.14 -0.07 0.22 -0.01 0.03 0.09 0.12 -0.15 -0.08 6 6 0.04 0.00 -0.06 0.01 -0.01 0.00 -0.08 0.03 0.02 7 1 -0.30 -0.03 -0.06 0.11 0.00 0.01 -0.19 0.00 0.04 8 1 0.51 0.06 0.00 0.12 0.02 0.04 0.61 0.00 -0.02 9 6 -0.02 0.02 -0.01 -0.07 -0.03 0.03 -0.06 -0.02 -0.07 10 1 0.06 0.23 0.07 -0.36 0.09 -0.03 0.41 0.29 0.14 11 6 0.00 -0.01 0.02 0.06 -0.02 -0.03 0.01 0.00 0.06 12 1 -0.06 -0.07 -0.01 -0.02 0.11 -0.03 -0.11 -0.08 -0.01 13 1 -0.01 0.00 -0.03 -0.10 -0.18 0.04 -0.02 0.04 -0.12 14 1 0.03 0.04 -0.02 -0.03 0.07 0.07 0.11 0.13 -0.07 15 6 0.06 0.02 -0.07 0.01 -0.01 -0.02 -0.04 0.05 0.02 16 1 -0.26 0.03 -0.02 -0.07 0.02 0.01 0.08 -0.10 -0.15 17 1 -0.21 -0.12 0.10 -0.09 -0.02 -0.03 0.14 0.03 0.08 18 1 0.19 -0.02 0.20 0.02 0.03 0.02 -0.06 -0.18 -0.05 19 8 0.01 0.02 -0.05 0.00 0.00 -0.02 -0.01 0.01 0.02 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 21 1 0.01 0.05 0.05 0.00 0.05 0.02 0.00 0.04 -0.01 22 8 0.00 -0.02 0.00 0.21 0.56 -0.12 0.01 0.02 0.00 23 8 0.01 0.02 0.00 -0.19 -0.53 0.10 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1337.8037 1388.9643 1401.7782 Red. masses -- 1.3386 1.2500 1.4916 Frc consts -- 1.4115 1.4208 1.7269 IR Inten -- 7.2314 2.7005 8.5495 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.16 -0.09 0.01 0.01 -0.03 -0.06 0.11 0.05 2 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.03 -0.01 3 1 0.07 -0.08 -0.11 0.07 0.00 0.00 -0.15 0.06 0.11 4 1 -0.01 -0.11 -0.02 0.01 -0.04 0.02 -0.02 0.17 -0.06 5 6 0.04 0.09 0.09 0.00 0.03 0.02 -0.06 0.01 -0.03 6 6 -0.06 -0.01 -0.04 -0.01 0.02 0.01 0.15 0.02 -0.02 7 1 0.62 0.04 0.00 0.30 0.04 0.02 -0.33 -0.10 0.09 8 1 0.08 0.00 -0.03 -0.14 -0.06 -0.08 -0.53 0.05 0.04 9 6 -0.06 -0.01 -0.04 -0.01 -0.12 -0.01 -0.11 -0.05 -0.03 10 1 0.62 -0.22 0.10 -0.28 0.74 0.13 0.59 0.09 0.20 11 6 0.01 0.00 0.01 -0.03 -0.02 0.03 0.02 -0.01 0.02 12 1 -0.02 0.05 0.01 0.08 0.12 0.09 -0.10 0.10 0.00 13 1 0.01 0.03 -0.06 0.18 0.21 -0.08 0.04 0.07 -0.12 14 1 0.03 0.06 -0.01 0.11 0.22 -0.14 0.03 0.11 0.01 15 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.01 0.00 0.01 16 1 -0.09 0.02 0.03 -0.04 0.01 0.03 0.01 0.03 0.05 17 1 -0.10 0.00 -0.08 -0.01 0.00 -0.02 0.03 -0.01 0.03 18 1 -0.02 0.09 -0.05 -0.01 0.06 -0.02 0.00 0.03 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.00 -0.01 22 8 -0.01 0.00 0.02 0.02 -0.02 -0.03 0.00 0.02 0.01 23 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1409.7245 1426.3947 1428.1106 Red. masses -- 1.3445 1.3044 1.3141 Frc consts -- 1.5743 1.5636 1.5791 IR Inten -- 23.0666 5.5318 23.4786 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.23 -0.04 -0.14 0.24 0.06 -0.13 0.29 0.04 2 6 0.00 0.07 0.05 0.02 -0.07 -0.04 0.02 -0.08 -0.04 3 1 0.00 -0.17 -0.25 -0.09 0.16 0.27 -0.10 0.21 0.33 4 1 -0.06 -0.23 -0.11 0.04 0.31 0.08 0.02 0.34 0.04 5 6 -0.03 -0.03 -0.05 0.00 0.03 0.02 0.00 0.01 0.02 6 6 0.02 0.01 0.01 -0.02 0.00 0.00 -0.03 -0.01 -0.01 7 1 -0.12 0.00 0.00 0.19 0.02 0.01 0.04 -0.03 0.03 8 1 -0.05 -0.01 -0.01 0.01 -0.02 -0.03 0.14 0.06 0.08 9 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 0.04 0.05 0.00 10 1 0.00 0.04 0.01 -0.04 0.16 0.04 -0.03 -0.22 -0.09 11 6 0.00 0.00 0.00 0.04 0.10 0.01 -0.04 -0.09 -0.01 12 1 -0.01 0.00 0.00 -0.04 -0.37 -0.12 0.08 0.32 0.11 13 1 0.00 0.00 -0.01 -0.34 -0.26 0.07 0.29 0.22 -0.04 14 1 0.00 0.00 0.00 0.02 -0.36 0.03 -0.01 0.30 -0.05 15 6 0.10 0.03 0.09 0.04 0.00 0.03 0.04 0.00 0.03 16 1 -0.36 -0.29 -0.25 -0.21 -0.09 -0.06 -0.20 -0.12 -0.09 17 1 -0.38 0.14 -0.27 -0.15 0.05 -0.12 -0.18 0.06 -0.12 18 1 -0.19 -0.07 -0.41 -0.08 0.06 -0.18 -0.09 0.00 -0.19 19 8 0.00 0.00 0.01 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 1 0.00 -0.01 0.00 0.00 0.04 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1477.3802 1488.7598 1490.0544 Red. masses -- 1.0640 1.0654 1.0824 Frc consts -- 1.3683 1.3912 1.4160 IR Inten -- 4.1261 12.2806 31.7254 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.29 -0.11 0.08 0.20 -0.13 0.02 0.14 -0.06 2 6 -0.03 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 3 1 0.38 0.08 0.09 0.27 0.05 0.06 0.18 0.03 0.03 4 1 0.03 -0.23 0.05 -0.02 -0.19 -0.03 0.01 -0.12 0.01 5 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 6 6 0.01 0.00 0.05 0.00 0.00 -0.05 0.01 0.00 -0.01 7 1 -0.10 0.22 -0.30 0.02 -0.25 0.35 0.01 -0.10 0.13 8 1 0.00 -0.25 -0.28 0.01 0.28 0.32 -0.03 0.10 0.13 9 6 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.05 -0.07 0.00 0.01 0.04 0.00 0.02 -0.01 -0.01 11 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.02 12 1 -0.12 0.07 -0.03 0.14 -0.22 0.00 0.06 -0.16 -0.02 13 1 0.02 0.04 -0.08 0.03 -0.06 0.28 0.07 -0.03 0.24 14 1 -0.05 -0.04 0.08 -0.01 0.16 0.00 -0.06 0.16 0.06 15 6 0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 16 1 -0.26 0.19 0.23 -0.16 0.15 0.17 0.10 -0.10 -0.11 17 1 0.01 -0.15 0.23 -0.01 -0.12 0.19 0.00 0.08 -0.12 18 1 -0.11 0.13 -0.23 -0.07 0.06 -0.15 0.05 -0.04 0.10 19 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 20 8 -0.01 0.00 0.00 0.02 0.01 0.01 -0.04 -0.02 -0.01 21 1 0.00 0.15 0.08 -0.01 -0.30 -0.15 0.02 0.76 0.32 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1494.0438 1497.5304 1502.8162 Red. masses -- 1.0510 1.0565 1.0628 Frc consts -- 1.3822 1.3959 1.4142 IR Inten -- 1.9463 5.9226 4.3273 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.17 0.25 -0.12 -0.08 0.14 -0.18 0.27 0.11 2 6 0.01 0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.03 3 1 -0.14 -0.10 -0.16 0.00 -0.07 -0.12 0.43 0.01 -0.02 4 1 0.13 0.10 0.23 0.09 -0.02 0.16 0.18 -0.27 0.30 5 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.04 0.01 0.01 6 6 0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 -0.05 0.11 -0.15 -0.02 -0.16 0.21 0.00 0.00 -0.01 8 1 0.01 -0.12 -0.13 0.02 0.17 0.19 -0.03 0.00 -0.01 9 6 -0.02 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.08 -0.01 0.00 -0.06 -0.05 -0.02 0.04 -0.01 0.01 11 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.00 0.00 12 1 0.17 -0.27 -0.01 0.03 0.25 0.08 -0.13 0.04 -0.04 13 1 0.13 -0.04 0.42 -0.16 0.00 -0.36 0.02 0.04 -0.07 14 1 -0.06 0.33 0.05 0.16 -0.24 -0.19 -0.05 -0.05 0.08 15 6 0.00 -0.03 0.01 0.00 -0.03 0.00 -0.01 0.00 0.02 16 1 -0.22 0.00 0.04 -0.29 0.04 0.08 0.12 -0.24 -0.26 17 1 0.25 0.06 -0.05 0.31 0.03 -0.01 0.09 0.21 -0.33 18 1 -0.04 0.34 -0.03 -0.05 0.42 -0.06 0.11 0.07 0.22 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 21 1 0.00 -0.04 -0.01 0.01 0.21 0.08 -0.01 -0.28 -0.12 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1507.2535 1523.6086 3056.7729 Red. masses -- 1.0592 1.0585 1.0355 Frc consts -- 1.4177 1.4477 5.7008 IR Inten -- 6.6146 10.5026 15.0118 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.09 0.03 -0.33 -0.08 0.34 0.33 0.05 0.31 2 6 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.03 -0.02 3 1 0.13 0.00 -0.01 0.04 -0.14 -0.21 -0.01 0.37 -0.29 4 1 0.05 -0.07 0.09 0.23 0.02 0.41 -0.36 -0.04 0.19 5 6 -0.01 0.01 0.00 0.01 0.03 -0.03 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.06 0.08 -0.12 0.06 -0.06 0.09 0.00 -0.01 0.00 8 1 -0.05 -0.08 -0.09 -0.04 0.07 0.08 0.00 0.01 -0.01 9 6 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.07 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 11 6 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.57 -0.01 0.22 -0.12 0.04 -0.04 0.00 0.00 0.00 13 1 -0.24 -0.19 0.03 0.05 0.05 -0.05 0.01 0.00 0.00 14 1 0.37 0.04 -0.49 -0.06 -0.02 0.08 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.02 0.02 -0.01 -0.02 0.00 -0.02 16 1 0.11 -0.01 -0.02 0.13 0.14 0.13 0.01 -0.32 0.28 17 1 -0.13 -0.02 0.01 -0.33 -0.18 0.23 -0.05 0.25 0.14 18 1 0.02 -0.17 0.01 -0.05 -0.37 -0.15 0.31 0.02 -0.18 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.08 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3059.6004 3059.7965 3073.8211 Red. masses -- 1.0368 1.0360 1.0628 Frc consts -- 5.7185 5.7147 5.9167 IR Inten -- 10.2977 11.2876 14.7068 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.05 0.25 -0.07 -0.01 -0.07 0.05 0.01 0.05 2 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.28 -0.22 0.00 -0.08 0.06 0.00 0.04 -0.03 4 1 -0.28 -0.03 0.14 0.08 0.01 -0.04 -0.05 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.07 7 1 -0.01 0.06 0.04 0.00 -0.04 -0.02 0.04 -0.43 -0.27 8 1 0.00 -0.11 0.08 0.00 0.06 -0.05 -0.01 0.65 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.04 -0.03 0.13 11 6 0.01 0.01 0.00 0.02 0.04 -0.01 0.00 0.00 0.00 12 1 -0.05 -0.03 0.16 -0.20 -0.11 0.58 0.01 0.01 -0.04 13 1 0.09 -0.10 -0.04 0.33 -0.37 -0.14 0.00 0.00 0.00 14 1 -0.11 0.00 -0.09 -0.40 0.00 -0.33 0.02 0.00 0.02 15 6 0.03 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 16 1 -0.01 0.37 -0.33 0.00 -0.10 0.08 0.00 0.06 -0.05 17 1 0.05 -0.30 -0.17 -0.01 0.08 0.04 0.01 -0.07 -0.04 18 1 -0.37 -0.02 0.21 0.09 0.01 -0.05 -0.09 0.00 0.05 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3095.5860 3125.2892 3132.9100 Red. masses -- 1.0854 1.1008 1.1021 Frc consts -- 6.1280 6.3351 6.3736 IR Inten -- 2.1497 2.7758 10.2001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 -0.02 0.04 0.01 0.04 0.20 0.04 0.18 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 3 1 0.00 0.02 -0.02 0.00 -0.05 0.04 0.01 -0.28 0.21 4 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.11 -0.01 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 -0.09 -0.01 0.00 -0.01 0.00 7 1 -0.01 0.10 0.06 -0.07 0.69 0.47 -0.01 0.06 0.04 8 1 0.00 -0.08 0.06 -0.01 0.38 -0.32 0.00 0.05 -0.04 9 6 0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 -0.22 0.90 0.01 0.01 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.02 -0.12 -0.01 0.00 0.02 0.01 0.00 -0.02 13 1 0.06 -0.07 -0.02 0.02 -0.02 -0.01 0.02 -0.02 -0.01 14 1 -0.10 0.00 -0.07 0.05 0.00 0.04 0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.05 0.05 16 1 0.00 0.01 0.00 0.00 -0.08 0.07 -0.03 0.46 -0.41 17 1 0.00 0.00 0.00 0.01 -0.07 -0.04 -0.03 0.13 0.09 18 1 0.01 0.00 -0.01 -0.07 0.00 0.04 0.53 0.02 -0.29 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.9071 3139.8095 3142.6929 Red. masses -- 1.1023 1.1016 1.1024 Frc consts -- 6.3827 6.3983 6.4150 IR Inten -- 19.6086 17.0384 24.0323 Atom AN X Y Z X Y Z X Y Z 1 1 0.51 0.10 0.49 0.11 0.02 0.10 0.11 0.01 0.13 2 6 -0.06 0.02 -0.05 -0.01 0.01 -0.01 -0.06 -0.04 0.05 3 1 0.00 -0.37 0.28 0.00 -0.10 0.07 -0.03 0.41 -0.31 4 1 0.24 0.03 -0.15 0.02 0.00 -0.01 0.69 0.06 -0.37 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 0.00 0.00 0.00 -0.01 0.00 7 1 0.01 -0.07 -0.05 0.00 -0.02 -0.01 0.00 0.03 0.02 8 1 0.00 -0.07 0.05 0.00 -0.02 0.02 0.00 0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.05 -0.05 0.18 0.00 0.00 0.01 11 6 -0.01 0.01 0.02 0.03 -0.02 -0.08 -0.01 0.00 -0.01 12 1 0.05 0.03 -0.14 -0.23 -0.14 0.66 -0.02 -0.01 0.04 13 1 0.08 -0.10 -0.03 -0.36 0.42 0.14 0.03 -0.04 -0.01 14 1 -0.04 0.00 -0.03 0.23 0.00 0.16 0.08 0.00 0.06 15 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 16 1 0.01 -0.19 0.17 0.00 -0.03 0.03 -0.01 0.14 -0.13 17 1 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.07 0.04 18 1 -0.22 -0.01 0.12 -0.03 0.00 0.02 0.13 0.00 -0.07 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 1 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 8 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 -- 3147.4100 3153.5775 3678.3201 Red. masses -- 1.1031 1.1020 1.0687 Frc consts -- 6.4384 6.4574 8.5196 IR Inten -- 12.6591 12.6104 183.9981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.03 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 -0.08 -0.01 0.04 -0.04 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 -0.02 -0.01 0.05 0.03 0.00 0.00 0.00 8 1 0.00 -0.04 0.04 0.00 0.03 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 -0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.37 -0.43 -0.17 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.60 0.01 0.48 -0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.07 -0.04 0.00 0.00 0.00 16 1 0.00 -0.02 0.02 0.00 0.14 -0.14 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.12 0.74 0.42 0.00 0.00 0.00 18 1 -0.03 0.00 0.01 -0.39 -0.03 0.22 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 -0.06 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.09 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1042.473391706.203202306.99638 X 0.99958 0.02227 0.01829 Y -0.02262 0.99956 0.01920 Z -0.01786 -0.01961 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08308 0.05076 0.03754 Rotational constants (GHZ): 1.73121 1.05775 0.78229 Zero-point vibrational energy 511274.7 (Joules/Mol) 122.19758 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.89 157.61 182.18 258.45 281.33 (Kelvin) 311.11 334.47 353.43 379.53 424.09 457.13 532.29 561.07 584.74 682.94 761.54 773.92 802.88 856.14 1141.57 1212.31 1262.03 1297.85 1323.47 1368.05 1425.37 1469.83 1484.57 1537.72 1599.50 1685.91 1742.39 1768.47 1822.29 1856.46 1882.34 1924.80 1998.41 2016.84 2028.28 2052.26 2054.73 2125.62 2141.99 2143.85 2149.59 2154.61 2162.21 2168.60 2192.13 4398.01 4402.08 4402.36 4422.54 4453.85 4496.59 4507.55 4510.43 4517.48 4521.63 4528.42 4537.29 5292.28 Zero-point correction= 0.194734 (Hartree/Particle) Thermal correction to Energy= 0.206385 Thermal correction to Enthalpy= 0.207329 Thermal correction to Gibbs Free Energy= 0.157643 Sum of electronic and zero-point Energies= -536.994635 Sum of electronic and thermal Energies= -536.982985 Sum of electronic and thermal Enthalpies= -536.982040 Sum of electronic and thermal Free Energies= -537.031726 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.508 43.417 104.573 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.796 Vibrational 127.731 37.455 32.491 Vibration 1 0.599 1.967 4.073 Vibration 2 0.606 1.942 3.277 Vibration 3 0.611 1.927 2.997 Vibration 4 0.629 1.867 2.332 Vibration 5 0.636 1.846 2.175 Vibration 6 0.645 1.816 1.990 Vibration 7 0.653 1.791 1.860 Vibration 8 0.660 1.770 1.762 Vibration 9 0.670 1.739 1.637 Vibration 10 0.689 1.684 1.446 Vibration 11 0.704 1.640 1.322 Vibration 12 0.742 1.534 1.080 Vibration 13 0.758 1.492 1.000 Vibration 14 0.771 1.456 0.939 Vibration 15 0.831 1.306 0.725 Vibration 16 0.884 1.185 0.589 Vibration 17 0.893 1.166 0.570 Vibration 18 0.914 1.122 0.528 Vibration 19 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.308721D-72 -72.510433 -166.961443 Total V=0 0.115056D+18 17.060909 39.284194 Vib (Bot) 0.297529D-86 -86.526471 -199.234563 Vib (Bot) 1 0.282786D+01 0.451458 1.039520 Vib (Bot) 2 0.186990D+01 0.271818 0.625884 Vib (Bot) 3 0.161142D+01 0.207209 0.477116 Vib (Bot) 4 0.111827D+01 0.048548 0.111786 Vib (Bot) 5 0.102147D+01 0.009226 0.021244 Vib (Bot) 6 0.916192D+00 -0.038014 -0.087530 Vib (Bot) 7 0.846331D+00 -0.072460 -0.166845 Vib (Bot) 8 0.796138D+00 -0.099011 -0.227982 Vib (Bot) 9 0.734941D+00 -0.133747 -0.307965 Vib (Bot) 10 0.647088D+00 -0.189037 -0.435274 Vib (Bot) 11 0.592460D+00 -0.227341 -0.523472 Vib (Bot) 12 0.492122D+00 -0.307927 -0.709028 Vib (Bot) 13 0.460395D+00 -0.336869 -0.775670 Vib (Bot) 14 0.436490D+00 -0.360026 -0.828991 Vib (Bot) 15 0.353951D+00 -0.451057 -1.038597 Vib (Bot) 16 0.302353D+00 -0.519485 -1.196159 Vib (Bot) 17 0.295129D+00 -0.529988 -1.220342 Vib (Bot) 18 0.279054D+00 -0.554312 -1.276351 Vib (Bot) 19 0.252214D+00 -0.598231 -1.377478 Vib (V=0) 0.110884D+04 3.044871 7.011074 Vib (V=0) 1 0.337172D+01 0.527852 1.215423 Vib (V=0) 2 0.243559D+01 0.386605 0.890190 Vib (V=0) 3 0.218721D+01 0.339890 0.782627 Vib (V=0) 4 0.172496D+01 0.236780 0.545206 Vib (V=0) 5 0.163728D+01 0.214123 0.493036 Vib (V=0) 6 0.154375D+01 0.188576 0.434212 Vib (V=0) 7 0.148299D+01 0.171139 0.394063 Vib (V=0) 8 0.144013D+01 0.158400 0.364730 Vib (V=0) 9 0.138890D+01 0.142670 0.328510 Vib (V=0) 10 0.131775D+01 0.119835 0.275929 Vib (V=0) 11 0.127525D+01 0.105595 0.243140 Vib (V=0) 12 0.120156D+01 0.079745 0.183620 Vib (V=0) 13 0.117968D+01 0.071764 0.165242 Vib (V=0) 14 0.116372D+01 0.065848 0.151621 Vib (V=0) 15 0.111260D+01 0.046340 0.106701 Vib (V=0) 16 0.108431D+01 0.035153 0.080943 Vib (V=0) 17 0.108060D+01 0.033667 0.077520 Vib (V=0) 18 0.107260D+01 0.030438 0.070086 Vib (V=0) 19 0.106001D+01 0.025310 0.058279 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.725133D+06 5.860418 13.494111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008134 -0.000003749 -0.000005099 2 6 0.000002536 0.000002961 -0.000014951 3 1 0.000001443 -0.000001368 -0.000002920 4 1 0.000000825 -0.000005513 -0.000002906 5 6 -0.000010197 -0.000022905 0.000030669 6 6 0.000013459 0.000002310 0.000022791 7 1 0.000005656 -0.000004483 -0.000007499 8 1 0.000003632 -0.000000831 0.000004719 9 6 -0.000053040 0.000039840 -0.000008859 10 1 0.000001547 -0.000003351 -0.000006815 11 6 0.000000233 -0.000009684 -0.000004618 12 1 -0.000000842 -0.000000994 -0.000001558 13 1 -0.000004760 0.000003086 0.000000979 14 1 -0.000001716 -0.000004374 -0.000002637 15 6 0.000002480 0.000017939 -0.000000018 16 1 0.000004043 -0.000000966 0.000006754 17 1 0.000004322 0.000006900 0.000009606 18 1 -0.000004006 0.000002002 0.000001712 19 8 -0.000012692 0.000014949 -0.000033790 20 8 0.000027617 -0.000008804 0.000016292 21 1 0.000001016 0.000000559 0.000000084 22 8 0.000009551 -0.000044465 0.000005605 23 8 0.000000758 0.000020940 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053040 RMS 0.000013904 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051335 RMS 0.000011055 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 --- 0.00187 0.00252 0.00289 0.00401 0.00655 Eigenvalues --- 0.01017 0.02156 0.03470 0.03655 0.03885 Eigenvalues --- 0.04339 0.04381 0.04408 0.04501 0.04542 Eigenvalues --- 0.04574 0.04649 0.05165 0.05778 0.07052 Eigenvalues --- 0.07213 0.07414 0.08012 0.11705 0.12211 Eigenvalues --- 0.12556 0.12588 0.13103 0.13334 0.14395 Eigenvalues --- 0.14701 0.14848 0.15083 0.18446 0.18555 Eigenvalues --- 0.19508 0.20634 0.22140 0.22354 0.23681 Eigenvalues --- 0.27049 0.28076 0.28985 0.31614 0.31767 Eigenvalues --- 0.33720 0.33752 0.34085 0.34160 0.34188 Eigenvalues --- 0.34292 0.34388 0.34428 0.34490 0.34704 Eigenvalues --- 0.34878 0.34955 0.35089 0.36096 0.46041 Eigenvalues --- 0.47767 0.49469 0.54982 Angle between quadratic step and forces= 70.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032103 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R2 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R3 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R4 2.87938 0.00002 0.00000 0.00004 0.00004 2.87942 R5 2.90464 0.00002 0.00000 0.00000 0.00000 2.90464 R6 2.87705 0.00002 0.00000 0.00005 0.00005 2.87711 R7 2.70763 0.00002 0.00000 0.00012 0.00012 2.70776 R8 2.05829 -0.00001 0.00000 -0.00002 -0.00002 2.05826 R9 2.06152 0.00000 0.00000 0.00001 0.00001 2.06153 R10 2.88713 0.00005 0.00000 0.00015 0.00015 2.88728 R11 2.05965 0.00001 0.00000 0.00001 0.00001 2.05967 R12 2.85452 0.00001 0.00000 0.00005 0.00005 2.85457 R13 2.77146 -0.00002 0.00000 -0.00019 -0.00019 2.77127 R14 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R15 2.05846 -0.00001 0.00000 -0.00002 -0.00002 2.05845 R16 2.05707 0.00000 0.00000 0.00001 0.00001 2.05708 R17 2.06073 0.00000 0.00000 0.00002 0.00002 2.06074 R18 2.05561 0.00001 0.00000 0.00002 0.00002 2.05563 R19 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R20 2.68570 0.00000 0.00000 -0.00001 -0.00001 2.68569 R21 1.83441 0.00000 0.00000 -0.00002 -0.00002 1.83439 R22 2.45121 0.00002 0.00000 0.00007 0.00007 2.45128 A1 1.89657 0.00000 0.00000 -0.00002 -0.00002 1.89655 A2 1.88437 -0.00001 0.00000 -0.00005 -0.00005 1.88432 A3 1.94867 0.00001 0.00000 0.00002 0.00002 1.94869 A4 1.89555 -0.00001 0.00000 -0.00004 -0.00004 1.89552 A5 1.91642 0.00000 0.00000 0.00003 0.00003 1.91645 A6 1.92115 0.00001 0.00000 0.00005 0.00005 1.92120 A7 1.95495 0.00000 0.00000 0.00015 0.00015 1.95510 A8 1.93464 0.00001 0.00000 0.00007 0.00007 1.93471 A9 1.79157 -0.00001 0.00000 -0.00007 -0.00007 1.79151 A10 1.92246 -0.00001 0.00000 0.00000 0.00000 1.92246 A11 1.92274 0.00001 0.00000 -0.00006 -0.00006 1.92267 A12 1.93423 -0.00002 0.00000 -0.00010 -0.00010 1.93413 A13 1.88753 -0.00001 0.00000 -0.00014 -0.00014 1.88739 A14 1.89810 -0.00001 0.00000 0.00004 0.00004 1.89814 A15 1.98563 0.00003 0.00000 0.00007 0.00007 1.98570 A16 1.86373 0.00000 0.00000 0.00001 0.00001 1.86374 A17 1.90153 0.00000 0.00000 -0.00006 -0.00006 1.90146 A18 1.92314 -0.00001 0.00000 0.00007 0.00007 1.92321 A19 1.92096 0.00000 0.00000 -0.00003 -0.00003 1.92093 A20 2.00205 -0.00001 0.00000 -0.00004 -0.00004 2.00201 A21 1.92431 0.00001 0.00000 -0.00003 -0.00003 1.92427 A22 1.94294 0.00000 0.00000 -0.00004 -0.00004 1.94290 A23 1.82610 0.00000 0.00000 0.00010 0.00010 1.82621 A24 1.83756 -0.00001 0.00000 0.00006 0.00006 1.83762 A25 1.93171 0.00000 0.00000 0.00000 0.00000 1.93172 A26 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A27 1.94370 0.00001 0.00000 0.00004 0.00004 1.94374 A28 1.88797 0.00000 0.00000 -0.00001 -0.00001 1.88796 A29 1.90162 0.00000 0.00000 -0.00001 -0.00001 1.90161 A30 1.89491 0.00000 0.00000 -0.00002 -0.00002 1.89489 A31 1.92402 0.00001 0.00000 0.00004 0.00004 1.92406 A32 1.93082 0.00001 0.00000 0.00009 0.00009 1.93092 A33 1.92026 0.00000 0.00000 -0.00005 -0.00005 1.92020 A34 1.89755 -0.00001 0.00000 -0.00003 -0.00003 1.89752 A35 1.89569 0.00000 0.00000 -0.00001 -0.00001 1.89568 A36 1.89478 0.00000 0.00000 -0.00003 -0.00003 1.89475 A37 1.92353 -0.00004 0.00000 -0.00012 -0.00012 1.92341 A38 1.77605 0.00000 0.00000 -0.00005 -0.00005 1.77600 A39 1.96524 0.00001 0.00000 -0.00003 -0.00003 1.96521 D1 1.04234 0.00001 0.00000 0.00046 0.00046 1.04279 D2 -3.08590 0.00001 0.00000 0.00062 0.00062 -3.08528 D3 -1.01979 -0.00001 0.00000 0.00050 0.00050 -1.01929 D4 -1.06238 0.00000 0.00000 0.00044 0.00044 -1.06193 D5 1.09257 0.00001 0.00000 0.00061 0.00061 1.09318 D6 -3.12450 -0.00001 0.00000 0.00049 0.00049 -3.12401 D7 3.13488 0.00001 0.00000 0.00044 0.00044 3.13532 D8 -0.99336 0.00001 0.00000 0.00060 0.00060 -0.99275 D9 1.07276 -0.00001 0.00000 0.00048 0.00048 1.07324 D10 3.09197 0.00000 0.00000 0.00010 0.00010 3.09206 D11 1.07425 0.00001 0.00000 0.00014 0.00014 1.07439 D12 -1.07620 0.00001 0.00000 -0.00003 -0.00003 -1.07624 D13 0.93018 -0.00001 0.00000 -0.00010 -0.00010 0.93008 D14 -1.08754 0.00000 0.00000 -0.00006 -0.00006 -1.08760 D15 3.04520 0.00000 0.00000 -0.00023 -0.00023 3.04496 D16 -1.20882 0.00000 0.00000 0.00006 0.00006 -1.20876 D17 3.05664 0.00001 0.00000 0.00010 0.00010 3.05675 D18 0.90619 0.00001 0.00000 -0.00007 -0.00007 0.90612 D19 -1.11567 0.00000 0.00000 0.00035 0.00035 -1.11532 D20 3.06812 -0.00001 0.00000 0.00031 0.00031 3.06843 D21 0.97463 0.00000 0.00000 0.00033 0.00033 0.97496 D22 1.05784 0.00000 0.00000 0.00060 0.00060 1.05844 D23 -1.04154 0.00000 0.00000 0.00055 0.00055 -1.04099 D24 -3.13504 0.00000 0.00000 0.00057 0.00057 -3.13447 D25 -3.09311 0.00000 0.00000 0.00045 0.00045 -3.09266 D26 1.09068 0.00000 0.00000 0.00041 0.00041 1.09109 D27 -1.00281 0.00000 0.00000 0.00042 0.00042 -1.00238 D28 -3.11591 0.00002 0.00000 0.00069 0.00069 -3.11521 D29 1.08256 0.00002 0.00000 0.00059 0.00059 1.08315 D30 -1.04951 0.00003 0.00000 0.00069 0.00069 -1.04881 D31 -0.26291 0.00000 0.00000 -0.00006 -0.00006 -0.26297 D32 1.94412 0.00000 0.00000 -0.00017 -0.00017 1.94395 D33 -2.26864 -0.00001 0.00000 -0.00014 -0.00014 -2.26878 D34 1.84427 0.00000 0.00000 -0.00023 -0.00023 1.84404 D35 -2.23189 0.00000 0.00000 -0.00034 -0.00034 -2.23223 D36 -0.16146 -0.00001 0.00000 -0.00031 -0.00031 -0.16177 D37 -2.39964 0.00000 0.00000 -0.00021 -0.00021 -2.39986 D38 -0.19261 0.00000 0.00000 -0.00033 -0.00033 -0.19294 D39 1.87782 -0.00001 0.00000 -0.00030 -0.00030 1.87752 D40 1.02247 0.00000 0.00000 0.00021 0.00021 1.02268 D41 -1.05209 0.00000 0.00000 0.00022 0.00022 -1.05187 D42 3.14067 0.00000 0.00000 0.00022 0.00022 3.14089 D43 -3.06506 0.00000 0.00000 0.00010 0.00010 -3.06497 D44 1.14357 0.00000 0.00000 0.00010 0.00010 1.14367 D45 -0.94686 0.00000 0.00000 0.00011 0.00011 -0.94676 D46 -1.09612 0.00000 0.00000 0.00023 0.00023 -1.09589 D47 3.11251 0.00000 0.00000 0.00024 0.00024 3.11275 D48 1.02208 0.00000 0.00000 0.00024 0.00024 1.02232 D49 1.16981 0.00001 0.00000 0.00022 0.00022 1.17003 D50 -0.89507 0.00000 0.00000 0.00022 0.00022 -0.89485 D51 -2.94488 0.00000 0.00000 0.00019 0.00019 -2.94469 D52 -1.61266 0.00000 0.00000 -0.00048 -0.00048 -1.61314 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.159139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4328 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0892 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5278 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5105 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4666 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4212 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9707 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6656 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.9663 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.6506 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6072 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8026 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.074 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.0104 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.8465 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.6496 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.1487 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1648 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.8231 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1474 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.7533 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.7681 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7836 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9496 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1875 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.063 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.7088 -DE/DX = 0.0 ! ! A21 A(6,9,22) 110.2546 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.3225 -DE/DX = 0.0 ! ! A23 A(10,9,22) 104.6279 -DE/DX = 0.0 ! ! A24 A(11,9,22) 105.2847 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.6791 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.019 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.3658 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.1728 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.9548 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5702 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2385 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6281 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0227 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7219 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6148 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5629 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.2102 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.7603 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.6002 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.7215 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.8089 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.4294 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.8697 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.5999 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.0206 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.6154 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9151 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4644 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 177.1567 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 61.55 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -61.6619 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 53.2956 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -62.3112 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 174.4769 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -69.2604 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 175.1328 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 51.9209 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.9233 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.7905 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.8423 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.61 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.6761 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.6243 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -177.2222 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.4916 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.4566 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.5283 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 62.0261 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.1323 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -15.0638 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 111.3897 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -129.9834 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 105.6688 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -127.8777 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -9.2507 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -137.4895 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -11.036 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 107.591 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 58.583 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -60.2801 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 179.947 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -175.6153 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 65.5217 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -54.2512 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -62.8031 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 178.3338 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 58.5609 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 67.0251 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -51.2838 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -168.7294 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -92.3987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE216\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.7056268972,-1.7256133561,-1.5377699213\C,1.48814 5933,-1.5919061473,-0.7909777305\H,1.512977495,-2.4730735469,-0.150191 0703\H,2.4406380282,-1.5148120445,-1.3127043889\C,1.2521497634,-0.3459 001501,0.0536746683\C,-0.088106427,-0.4039204378,0.8039621964\H,-0.168 9752771,0.4882682696,1.4234880306\H,-0.0736249576,-1.2581855694,1.4822 718136\C,-1.3057132401,-0.4814350643,-0.1156037277\H,-1.0225756292,-0. 2160334663,-1.134094468\C,-2.0438136782,-1.7987855947,-0.0762914608\H, -2.3892283009,-2.0165057474,0.9344832211\H,-1.3660889921,-2.5946881188 ,-0.3825322289\H,-2.8995581582,-1.7941408081,-0.7490720477\C,2.3948821 284,-0.1335212882,1.037022933\H,2.4377517877,-0.9580991777,1.749342482 8\H,2.2601202286,0.7956914881,1.5862715579\H,3.3428699694,-0.086081052 4,0.5025815497\O,1.2240606197,0.6977182214,-0.9276690101\O,1.042500105 6,1.958888358,-0.2981260701\H,0.076854344,2.0550203785,-0.3225471985\O ,-2.2971026555,0.5288078406,0.2683953191\O,-1.8819629843,1.7396450138, 0.0584925501\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1893691\S2=0. 754678\S2-1=0.\S2A=0.750014\RMSD=5.899e-09\RMSF=1.390e-05\ZeroPoint=0. 1947342\Thermal=0.2063845\Dipole=-0.1283223,-1.5531989,0.3277352\Dipol eDeriv=-0.0367688,-0.0321113,-0.1144495,-0.0062492,0.0458984,-0.015230 1,-0.1125974,-0.0391253,-0.0184512,0.0233804,0.0117417,0.0055989,0.022 1792,-0.0634294,-0.0448942,0.0248057,-0.0360175,0.0032462,0.0801547,-0 .0067291,0.0075677,0.0063158,-0.0608652,0.0558228,0.0015214,0.0965826, -0.0113533,-0.0874886,0.0180357,0.088604,-0.0333442,0.068591,0.0088187 ,0.0644272,-0.022471,0.0377006,0.5185376,0.01988,0.0289402,-0.0047161, 0.4803841,-0.1047919,-0.0180831,-0.1734526,0.396565,-0.1250728,-0.0259 371,0.0389728,-0.0193163,-0.0557647,-0.0681801,-0.0071506,-0.0813919,- 0.023971,0.0195899,0.0094333,0.0075675,0.0150013,-0.0087687,-0.0924212 ,-0.0113287,-0.0550616,0.029128,0.0367879,-0.0009867,-0.003554,0.00505 38,-0.0461727,0.1162152,-0.012423,0.0877434,0.0066699,0.381494,-0.0672 903,0.0350906,-0.0625099,0.579473,0.0266692,0.0461525,0.103465,0.22562 4,0.0758962,0.0403638,0.0102089,-0.0020745,-0.0428943,0.0528658,0.0032 16,-0.0087337,-0.0321537,0.0072613,-0.0141503,-0.0047294,-0.0067411,-0 .0804242,-0.0145904,0.0007053,-0.0251005,0.1062689,0.0464542,-0.037773 ,0.0165908,-0.0198767,0.0557153,-0.0059397,0.0591284,0.0481766,-0.0854 564,0.0074119,0.0845409,0.0357199,0.0708791,-0.0183152,-0.020915,0.027 549,-0.0275486,0.0564204,-0.0605071,-0.0480094,-0.0820014,-0.0103237,0 .0615592,0.0165322,-0.0985671,0.0000144,0.0064986,-0.0758742,0.0031178 ,-0.1026278,-0.032936,0.0126498,-0.0609428,-0.0353858,-0.0168711,-0.01 46909,0.0617162,-0.017357,0.0085184,0.0147938,-0.0514137,0.1165587,-0. 0228969,0.0930603,-0.0079489,0.0559884,0.0332969,0.0188564,-0.0079471, -0.0238208,-0.1016074,-0.0029441,-0.0659028,0.0189316,-0.1057812,-0.00 23587,0.0347963,-0.006909,0.0785773,-0.0030152,0.0961387,0.0005727,0.0 072129,-0.4320759,-0.1165891,-0.0251964,-0.0417017,-0.2509173,0.129149 5,-0.0259879,0.1960024,-0.3773684,-0.2769148,0.1080039,0.0495497,0.041 5087,-0.4413629,0.0943917,0.0444209,0.0460583,-0.2855143,0.434809,0.02 43586,-0.0521083,0.0070613,0.264596,-0.057797,-0.0492467,-0.0948906,0. 2451876,-0.2793536,-0.050941,-0.0087094,-0.0833497,-0.4089812,0.051166 4,0.0496033,-0.015036,-0.1419661,-0.2696447,0.0674603,0.0067944,0.1552 022,-0.0943139,-0.0778653,-0.0210572,-0.0100725,-0.1405794\Polar=98.60 15146,-0.6473763,102.1731273,0.8529569,1.0919019,80.2211004\PG=C01 [X( C6H13O4)]\NImag=0\\0.20347770,0.02246043,0.05317800,0.14408598,0.02581 571,0.18485165,-0.18817806,-0.02050364,-0.13047458,0.58429247,-0.02171 878,-0.05115531,-0.02197261,0.01634440,0.51611943,-0.13170942,-0.02059 528,-0.17128368,0.00979901,-0.05039466,0.55464127,-0.00010297,0.020034 64,-0.01282960,-0.04620126,0.00447587,-0.00338128,0.04598463,0.0003012 0,0.00427097,-0.00339836,0.00477467,-0.22090782,0.12679440,-0.00584160 ,0.24074700,0.00147310,0.01700777,-0.01197989,-0.00362005,0.12983689,- 0.14183785,0.00338792,-0.13902296,0.15248324,-0.01896708,-0.00185927,0 .01141169,-0.25647910,-0.01857997,0.11308808,0.00241326,0.00010782,-0. 00200975,0.27571933,-0.00236414,-0.00112609,0.00181884,-0.02080903,-0. 04851781,0.01104712,-0.02380210,-0.00117480,0.01107490,0.02061063,0.05 112158,-0.02021652,-0.00186653,0.01179558,0.11160104,0.00947907,-0.108 01956,0.01611700,0.00006896,-0.00872656,-0.12374734,-0.00785575,0.1159 9910,0.00396499,-0.02206049,-0.01394468,-0.08313778,0.01222715,0.00922 699,-0.00222292,-0.00046899,0.00018856,-0.00575989,0.02549638,0.016803 87,0.49792706,-0.00002485,-0.00261487,-0.00000726,0.01398530,-0.142428 41,-0.05671863,0.00401573,-0.01930603,-0.01464715,-0.00028878,0.001689 79,0.00256078,-0.00780549,0.47758910,0.00464352,-0.01765930,-0.0133309 7,0.01031884,-0.04988630,-0.11728322,-0.00349749,0.01965397,0.01083450 ,0.00223786,-0.01360277,-0.01037658,0.00517377,0.05073219,0.51751016,0 .00029513,-0.00034722,-0.00069124,-0.00680465,0.00383907,0.00604366,-0 .00004505,-0.00022817,0.00008946,0.00087003,-0.00008822,-0.00036619,-0 .14637149,0.00285834,0.03165083,0.44813966,-0.00045280,0.00081829,0.00 042086,0.02588760,0.00171514,-0.01478185,0.00033913,0.00068467,0.00013 736,0.00124501,-0.00473444,-0.00377002,0.00623471,-0.07596935,-0.00903 377,-0.01429942,0.61384366,-0.00010693,0.00083971,0.00004077,0.0191855 5,-0.00262108,-0.01107679,-0.00058997,0.00099649,0.00058776,0.00024293 ,-0.00221712,-0.00170913,0.03411762,-0.00349914,-0.09537935,0.00956151 ,-0.00599385,0.53623785,0.00009233,-0.00010968,0.00001298,-0.00531012, -0.00161519,0.00271285,0.00008414,-0.00027102,-0.00025005,-0.00028500, 0.00140452,0.00124362,-0.00390580,0.02590018,0.01655151,-0.04610040,0. 01675903,0.00946180,0.05957796,-0.00004003,-0.00006100,-0.00001177,-0. 00000795,0.00045628,0.00033210,-0.00015830,0.00030812,0.00005041,-0.00 012145,0.00015185,-0.00010838,0.00057385,0.00156495,0.00033579,0.01601 667,-0.22860440,-0.12614918,-0.01915174,0.24830305,-0.00012805,0.00015 947,0.00015942,0.00273181,0.00144053,-0.00089711,-0.00000606,-0.000129 65,0.00017841,0.00027899,-0.00090023,-0.00032547,0.00293911,-0.0153925 6,-0.01107509,0.00812922,-0.12410650,-0.13282914,-0.00963414,0.1363345 1,0.14233654,0.00000397,0.00010975,0.00004917,0.00120864,-0.00040585,- 0.00044413,-0.00018316,0.00052079,0.00020399,0.00011344,-0.00010542,-0 .00030163,0.00289377,-0.02228663,0.01408892,-0.04823984,0.00172175,-0. 00100879,-0.00027053,0.00212892,-0.00203020,0.05610903,-0.00004434,-0. 00005215,-0.00007955,0.00031761,0.00022644,-0.00053177,0.00011308,0.00 028900,-0.00013020,-0.00012080,0.00015307,-0.00003457,0.00190474,-0.00 155790,-0.00063610,0.00200672,-0.21265493,0.12986604,-0.00052209,-0.01 957606,0.01732844,-0.00077414,0.22880976,-0.00002294,0.00006260,-0.000 03926,-0.00093984,0.00052889,0.00022496,0.00044642,-0.00070569,-0.0001 2006,-0.00012331,-0.00014458,0.00034180,-0.00174075,0.01401329,-0.0103 0410,-0.00099131,0.12745690,-0.14446622,-0.00025824,-0.01434784,0.0128 0654,0.00389244,-0.13992272,0.15801171,-0.00095954,0.00085961,0.000538 13,0.00042969,0.00030893,-0.00065838,0.00004677,0.00015113,0.00011078, 0.00047848,-0.00050026,-0.00035124,-0.02935036,-0.00480847,-0.01289110 ,-0.12891695,-0.00547965,-0.05009935,-0.00118534,-0.00114306,0.0012636 3,-0.00092104,-0.00173434,-0.00111629,0.46175546,0.00075590,0.00037598 ,-0.00060311,0.00102916,-0.00027132,0.00072711,0.00055619,-0.00023541, 0.00027909,-0.00027000,-0.00025208,-0.00010061,-0.00020834,-0.00197270 ,-0.00075847,-0.00729823,-0.08084784,-0.00531435,-0.02148585,-0.000877 17,-0.01647795,0.01935389,0.00214760,0.01408918,0.08467600,0.46623460, 0.00089135,-0.00122512,-0.00071727,0.00088285,0.00058315,0.00051651,-0 .00030383,0.00012568,-0.00038487,0.00001767,-0.00030444,-0.00046378,0. 00570530,-0.00230939,0.01832937,-0.04524522,-0.00081250,-0.12737618,-0 .01487298,-0.00039593,-0.01155334,-0.01732658,-0.00301979,-0.01442787, -0.03167928,-0.05564305,0.57626890,-0.00049231,0.00094181,0.00023567,- 0.00075565,0.00000540,-0.00006994,0.00018920,-0.00019604,-0.00001465,0 .00011984,-0.00001260,0.00017194,-0.00029974,0.00122531,-0.00158659,0. 00529967,0.00525411,-0.02370351,-0.00109372,0.00007249,-0.00137961,-0. 00268046,-0.00058236,-0.00260910,-0.05943015,-0.01644444,0.05680440,0. 08018137,0.00065309,-0.00069831,-0.00035296,0.00037859,0.00016402,0.00 074708,-0.00012185,-0.00000873,-0.00011220,-0.00020094,0.00005046,-0.0 0018853,-0.00014164,0.00082303,0.00111760,0.00097926,0.00316707,-0.002 49189,0.00022385,-0.00038811,0.00042597,-0.00058618,0.00020053,-0.0000 8870,-0.02253176,-0.06642810,0.06810003,0.01363612,0.07721089,0.000169 61,0.00011961,0.00044624,0.00004741,-0.00008868,0.00010149,0.00014150, -0.00013420,0.00009167,0.00008449,0.00008447,0.00016727,0.00144270,0.0 0099726,-0.00194909,-0.00022470,0.00625117,-0.01729713,-0.00043104,0.0 0006807,-0.00066116,-0.00177672,-0.00096850,-0.00168198,0.05896186,0.0 6098094,-0.28323521,-0.06747744,-0.06420109,0.30407951,-0.00044375,-0. 00007272,0.00028881,-0.00028697,-0.00001420,0.00036644,-0.00004011,-0. 00000048,-0.00003729,0.00005514,0.00003536,0.00002981,0.00005971,-0.00 120231,-0.00156446,-0.01319173,-0.02343545,-0.00309951,-0.00328662,-0. 00054112,-0.00142674,0.00112671,-0.00106764,0.00112405,-0.11768204,-0. 06752899,0.00532215,-0.00365567,-0.00896925,-0.00138282,0.57010696,0.0 0005822,0.00027105,-0.00035054,-0.00028242,-0.00010108,0.00023719,0.00 025033,-0.00004439,0.00020504,-0.00012823,-0.00023514,-0.00013580,-0.0 0023801,0.00030705,0.00052225,-0.00511668,0.00040732,-0.00151131,0.000 90634,0.00010193,0.00102425,0.00136519,0.00039786,0.00093195,-0.056757 03,-0.16640559,0.00575145,-0.00490011,-0.00653423,0.00004706,-0.040172 40,0.51232421,0.00007980,0.00026988,0.00008044,-0.00014132,0.00014849, -0.00015182,0.00016383,-0.00012390,0.00011797,-0.00002852,-0.00005120, 0.00010934,-0.00067358,0.00015142,-0.00255389,-0.01163904,-0.01854946, -0.00155944,-0.00263126,-0.00086111,-0.00149234,-0.00073890,-0.0015645 5,0.00173685,0.00573920,0.01224289,-0.08543236,0.01302054,0.02821337,0 .00361293,0.00752051,0.00167764,0.58490929,0.00004672,-0.00002289,-0.0 0022110,0.00005846,-0.00004650,0.00019743,-0.00000250,0.00004033,0.000 01718,-0.00006516,-0.00002850,-0.00010065,-0.00013630,0.00012629,0.000 35263,0.00114506,-0.00021367,0.00141911,0.00002406,0.00009747,-0.00007 887,-0.00063713,0.00039694,-0.00057243,-0.00690262,-0.00233528,0.01653 729,-0.00046199,-0.00297192,-0.00066610,-0.07468554,-0.01712619,0.0758 7451,0.07756151,-0.00003690,-0.00014573,0.00011158,0.00007789,0.000113 07,-0.00015750,-0.00005241,0.00001678,-0.00004815,0.00004801,0.0000173 9,0.00004268,0.00021327,-0.00015328,0.00026530,0.00199608,0.00066881,0 .00057780,-0.00005583,-0.00003372,-0.00005280,-0.00018185,0.00054977,- 0.00049899,-0.01144156,-0.00854904,0.03115143,-0.00227302,-0.00490820, -0.00114703,-0.01612171,-0.05589651,0.04568387,0.02134956,0.06123896,- 0.00001170,0.00001198,0.00009913,-0.00006089,-0.00000520,-0.00015772,0 .00000639,-0.00000661,0.00000352,0.00004044,0.00000742,0.00004181,0.00 008806,-0.00014646,-0.00012051,-0.00061844,-0.00020147,0.00147570,0.00 019667,-0.00000208,0.00009289,0.00058509,0.00018714,0.00023573,-0.0003 4117,0.00083640,-0.00080631,-0.00000447,-0.00034424,0.00122957,0.07727 364,0.04760165,-0.28049067,-0.08550941,-0.05271758,0.30149845,-0.00018 880,-0.00010189,0.00029440,-0.00059928,-0.00032091,0.00017710,-0.00013 618,0.00013052,-0.00006314,0.00001275,0.00005670,-0.00002888,-0.000039 45,-0.00006076,-0.00004230,0.00053752,0.00004517,-0.00018186,0.0001513 6,0.00005733,0.00023535,0.00007894,0.00009106,-0.00005029,0.00977019,- 0.01080167,-0.00593985,0.00055523,0.00077544,0.00021973,-0.15319027,0. 12484862,0.04807997,-0.00635532,0.00652244,0.00133857,0.16402874,-0.00 006916,-0.00011042,0.00062178,0.00005888,0.00004232,-0.00068375,-0.000 17715,0.00007259,-0.00005296,0.00027070,0.00016875,0.00020084,-0.00014 744,-0.00051124,-0.00027407,0.00017849,0.00072298,0.00089531,0.0003192 6,0.00027425,0.00006783,-0.00016123,0.00029141,-0.00038109,0.02087401, -0.01867422,-0.00954316,0.00020722,0.00085402,0.00062518,0.12198703,-0 .19044974,-0.05618139,-0.00518110,0.00565941,0.00181475,-0.13359248,0. 20776836,0.00027493,0.00016151,-0.00015693,0.00043864,-0.00016434,0.00 023425,-0.00020179,0.00009811,-0.00007878,-0.00000889,0.00009467,-0.00 009164,-0.00019569,-0.00003663,0.00004076,0.00001172,-0.00029539,0.000 47071,0.00008728,0.00022451,-0.00006322,-0.00007563,-0.00004527,-0.000 49935,-0.00101999,0.00128068,-0.00147613,-0.00022184,-0.00026359,0.000 03409,0.04755293,-0.05642109,-0.06705899,0.01800301,-0.02318159,-0.007 37770,-0.05270128,0.06132863,0.06912362,-0.00007254,0.00004801,-0.0001 1046,-0.00013396,0.00000818,0.00011878,0.00010721,-0.00004146,0.000056 74,-0.00007299,-0.00004134,0.00000863,0.00023204,0.00005549,-0.0005622 9,0.00029976,-0.00311503,0.00004559,-0.00083407,-0.00017101,-0.0002582 9,0.00016512,-0.00006765,0.00036554,-0.01290317,0.00208853,-0.00945095 ,0.00009975,0.00014068,0.00034422,-0.21423740,0.00128486,-0.13111568,0 .00978563,0.00013423,0.00721404,-0.01412284,-0.00107650,-0.01195087,0. 23103238,0.00004874,-0.00002605,0.00012956,0.00008288,-0.00010926,-0.0 0001003,-0.00012117,0.00004151,-0.00007428,0.00001877,0.00011516,0.000 03826,-0.00004976,-0.00023708,-0.00098297,-0.00137510,-0.00495622,0.00 069510,-0.00106782,-0.00002320,-0.00069675,0.00001299,0.00004516,0.000 04009,-0.02477725,0.00039722,-0.02027315,0.00054895,0.00122363,0.00031 231,0.00424588,-0.04882237,0.00445235,0.00504548,-0.00115099,0.0028715 3,0.01766221,0.00051701,0.01632922,0.00003653,0.05093900,0.00002080,-0 .00002438,0.00005170,0.00006648,-0.00001970,-0.00005592,-0.00002902,-0 .00000398,-0.00003804,0.00001622,0.00003543,0.00002784,0.00003875,-0.0 0031261,-0.00040820,-0.00085734,0.00123027,0.00115284,0.00026310,-0.00 004433,0.00027226,0.00023320,-0.00029628,0.00035828,0.00283988,-0.0005 1251,0.00064869,0.00034189,-0.00059160,0.00055355,-0.13188180,0.002902 94,-0.15458948,-0.02398743,0.00027463,-0.01632843,0.00863075,0.0008091 2,0.00627000,0.14454862,-0.00331739,0.16178459,0.00037967,0.00183081,0 .00184428,0.00259075,-0.00274092,0.00026152,-0.00008253,-0.00002910,-0 .00002663,0.00079700,0.00106227,0.00104869,-0.14537536,-0.01631230,-0. 05184341,-0.03273529,-0.00567670,-0.01744915,0.00109270,-0.00025246,-0 .00145870,0.00031814,0.00009244,-0.00075796,-0.00268191,-0.00051006,0. 00357766,0.00024829,0.00021860,-0.00000472,-0.00048024,0.00023213,-0.0 0054464,0.00002026,0.00000078,-0.00000933,-0.00001132,-0.00010012,0.00 001914,-0.00013832,-0.00029511,-0.00006582,0.52617801,0.00033844,-0.00 475276,-0.00377296,-0.02276251,-0.00567073,-0.02282571,-0.00039532,0.0 0067108,0.00006863,-0.00045743,0.00096598,0.00091967,-0.01898960,-0.08 294532,-0.02020478,-0.00019505,0.00224043,-0.00247324,0.00117925,0.000 35684,0.00043734,-0.00011370,-0.00027137,-0.00012974,0.00013237,0.0001 6185,0.00005995,-0.00011629,-0.00033709,0.00019779,0.00014936,-0.00008 534,-0.00000836,-0.00005894,0.00005071,0.00004685,0.00007362,0.0001279 4,-0.00007639,0.00000412,0.00001713,0.00003561,-0.01009672,0.58848119, 0.00028101,-0.00201392,-0.00136731,-0.01532081,-0.00901639,-0.01630206 ,-0.00004892,0.00100899,0.00040679,-0.00098749,0.00074019,0.00026836,- 0.04806169,-0.01505600,-0.11487108,0.01003711,-0.00019515,0.01172179,0 .00079344,0.00024699,0.00059682,-0.00021326,0.00019073,0.00017220,0.00 321960,0.00026560,-0.00261611,0.00012521,-0.00010988,0.00008519,0.0003 1312,-0.00020932,0.00046765,-0.00002300,-0.00000687,-0.00000686,0.0000 1566,0.00009303,-0.00000933,0.00014438,0.00026424,0.00006766,-0.057984 10,-0.00549095,0.54228480,-0.00009876,0.00005760,0.00025544,0.00058454 ,0.00047516,0.00059253,0.00018503,-0.00035128,-0.00014684,-0.00000110, -0.00015830,0.00002261,0.00101330,0.01975433,-0.01273804,0.00018186,0. 00013553,0.00026342,0.00000256,0.00010074,0.00000905,-0.00107988,-0.00 027175,-0.00004397,0.00017949,-0.00008554,0.00006822,0.00017171,0.0000 7629,0.00001872,0.00002357,-0.00002935,0.00003571,-0.00002750,-0.00000 206,-0.00000227,-0.00000723,-0.00001030,-0.00001966,0.00002156,0.00001 365,0.00000620,-0.04848083,0.00553971,-0.00557311,0.04928166,0.0001336 6,0.00020146,0.00008673,0.00001192,0.00006430,-0.00026240,-0.00025074, 0.00014999,-0.00031458,0.00006652,-0.00001904,-0.00007199,-0.00072662, 0.00212876,-0.00405528,-0.00018748,-0.00016701,0.00017781,-0.00001753, -0.00013224,0.00019394,0.00001425,0.00046337,-0.00017934,0.00025929,0. 00008498,-0.00013711,-0.00010652,0.00001917,-0.00010249,-0.00000214,0. 00000984,0.00001085,0.00002708,0.00000763,-0.00000769,-0.00000177,-0.0 0000041,0.00001101,0.00000079,0.00000341,-0.00000549,0.00736558,-0.200 60047,0.13259460,-0.00658735,0.21603698,0.00002767,-0.00020249,0.00036 689,0.00071249,0.00067730,0.00041199,-0.00031526,-0.00084622,-0.000244 55,-0.00008719,0.00004304,-0.00006770,0.00347344,0.01681433,-0.0125392 2,0.00072350,0.00023568,0.00035251,0.00000073,-0.00009027,-0.00002290, -0.00028274,-0.00023855,0.00057913,-0.00005104,-0.00024862,-0.00003327 ,0.00014830,0.00006200,0.00006105,-0.00003442,0.00000809,0.00003784,-0 .00002434,-0.00001264,0.00000138,-0.00000996,-0.00002509,-0.00002581,0 .00000938,-0.00001121,-0.00000088,-0.00720809,0.13082091,-0.15917213,0 .00877625,-0.14498321,0.17193471,0.00042405,-0.00110351,-0.00117817,-0 .00369809,0.00024471,-0.00296839,-0.00015930,0.00018353,0.00015840,0.0 0012194,0.00000157,-0.00029479,0.00337427,-0.02379758,-0.01142250,0.00 141157,-0.00091990,-0.00056455,-0.00089371,0.00015780,0.00018926,-0.00 001757,0.00003162,-0.00002076,0.00011838,0.00021686,-0.00003020,0.0000 6165,-0.00005194,0.00004971,0.00009934,-0.00003989,0.00007428,-0.00001 110,0.00000663,0.00000429,0.00002340,0.00003396,-0.00001565,0.00003318 ,0.00004264,0.00000376,-0.05351417,0.03156521,0.01947396,-0.00139323,0 .00029783,0.00039115,0.05640343,0.00025367,-0.00009927,-0.00025700,-0. 00130216,0.00045753,-0.00051462,0.00009089,0.00036115,0.00012571,0.000 08872,-0.00000115,0.00005809,0.00070891,-0.00371918,-0.00205096,0.0003 6601,-0.00002526,0.00020246,-0.00057435,0.00032074,0.00008398,-0.00000 964,-0.00005722,-0.00012814,-0.00010438,0.00024728,0.00002210,0.000090 97,-0.00000641,0.00005809,0.00009713,-0.00003739,0.00005687,-0.0000168 8,-0.00000687,0.00000470,0.00000579,0.00002562,0.00000331,0.00001309,0 .00003743,-0.00000116,0.02949648,-0.24722339,-0.11916474,0.00301398,-0 .01847652,-0.01244429,-0.03274783,0.26670250,-0.00010735,-0.00136208,- 0.00058276,-0.00387388,0.00057880,-0.00273270,0.00000818,-0.00011749,0 .00024027,-0.00015441,0.00029297,0.00033369,0.00401720,-0.01937908,-0. 01185056,0.00115735,0.00049029,0.00021955,-0.00032761,0.00008475,0.000 65508,0.00003213,0.00014989,0.00000774,0.00012540,0.00017395,-0.000098 33,-0.00002569,-0.00005410,0.00001344,0.00009195,-0.00004889,0.0000639 9,-0.00000946,0.00001354,0.00000799,0.00001887,0.00005269,-0.00001652, 0.00001500,0.00003204,-0.00000070,0.01820511,-0.11645526,-0.11541722,- 0.00303512,0.01908203,0.01247168,-0.01786624,0.12961731,0.12321283,0.0 0047146,0.00021624,-0.00011642,0.00065910,0.00070730,0.00121659,-0.000 00805,0.00005040,-0.00008624,0.00049269,-0.00059719,-0.00077288,-0.023 67025,-0.00176887,0.01421980,-0.00304255,-0.00045425,-0.00474771,0.000 34772,-0.00003145,-0.00024005,0.00028769,-0.00011269,0.00000245,-0.000 54782,-0.00020094,0.00137381,-0.00003496,0.00006753,-0.00006918,-0.000 21638,0.00013093,-0.00024774,0.00002661,0.00000208,0.00000198,0.000004 70,-0.00003618,0.00001216,-0.00008365,-0.00013137,-0.00003283,-0.24850 916,-0.00956167,0.11562420,0.00290602,-0.00001517,-0.00195837,-0.00256 435,-0.00046717,0.00098291,0.27138751,0.00027587,-0.00000641,0.0000303 2,-0.00073089,-0.00001900,0.00063465,-0.00012452,-0.00003355,0.0000485 0,-0.00015436,-0.00004524,-0.00061435,-0.00369773,-0.00209818,0.003070 58,-0.00059195,-0.00013203,-0.00083440,-0.00022988,0.00016739,0.000225 60,0.00025232,0.00016058,-0.00028778,-0.00012108,0.00061916,0.00025069 ,0.00000094,0.00002683,-0.00002258,0.00007680,0.00000067,0.00005925,0. 00000848,-0.00000953,-0.00000469,-0.00001094,-0.00001950,0.00000969,0. 00001201,0.00001506,-0.00000970,-0.00963925,-0.04785445,0.00446829,-0. 02218343,-0.00051681,0.01118454,0.02472124,0.00301954,-0.01352737,0.01 177405,0.04672400,0.00010032,0.00017017,0.00012155,-0.00073916,0.00044 598,0.00116721,0.00012148,-0.00006513,-0.00004981,0.00008169,-0.000197 14,-0.00028327,-0.02035852,-0.00156977,0.00991981,-0.00263529,-0.00027 094,-0.00268673,-0.00015929,0.00017200,-0.00015630,-0.00010984,-0.0002 6676,0.00000542,-0.00103685,-0.00004975,0.00076340,0.00005546,0.000050 31,0.00009443,-0.00004404,0.00003653,-0.00009183,-0.00000996,0.0000068 3,-0.00000146,-0.00000506,-0.00002710,-0.00000679,-0.00001157,-0.00005 303,-0.00001619,0.11896316,0.00547154,-0.11545599,0.01749158,-0.000917 02,-0.00993012,0.01284595,0.00234909,-0.00790586,-0.12555870,-0.004586 18,0.12257584,0.00020856,-0.00035723,0.00023141,0.00104082,0.00636027, -0.00288439,-0.00064738,0.00073364,0.00033585,0.00015740,0.00027483,-0 .00060799,-0.06240972,0.00433685,-0.00245963,-0.00003575,-0.02493211,0 .02288098,0.00097096,0.00068959,-0.00039799,-0.00579526,-0.00014424,0. 00437932,0.00077068,-0.00325519,-0.00053598,-0.00080254,-0.00045169,0. 00256660,-0.00059928,0.00022233,0.00179016,-0.00026362,-0.00053819,-0. 00012914,0.00004810,0.00003439,-0.00002029,-0.00004020,0.00000690,-0.0 0012532,0.00178864,0.02279159,-0.02220681,-0.00396510,-0.00062996,-0.0 0522975,0.00096804,-0.00035742,0.00078863,0.00270522,0.00073040,0.0013 1443,0.11177352,-0.00018956,0.00119509,0.00152317,0.00427067,-0.044279 28,0.01556344,0.00069383,-0.00357837,-0.00197045,-0.00046050,0.0009389 4,0.00128393,-0.00044280,-0.10280738,0.06802122,-0.00843961,-0.0139962 2,0.01480681,0.00081286,-0.00057552,-0.00091514,-0.00264273,0.00014467 ,0.00084867,0.00192950,-0.00066689,0.00201806,-0.00062811,-0.00024562, 0.00002057,-0.00011508,0.00002009,0.00017793,0.00001957,-0.00002265,-0 .00012161,0.00002528,0.00009546,0.00006461,-0.00007235,-0.00004192,-0. 00011103,0.00546855,-0.00601009,0.01141834,0.00121078,0.00045302,0.000 23071,0.00002212,-0.00074060,-0.00073469,0.00005226,0.00041570,-0.0006 2925,-0.05311981,0.39990835,-0.00010870,-0.00047487,0.00099800,0.00015 209,-0.01261414,0.01272440,0.00069998,-0.00455669,-0.00209905,-0.00007 085,-0.00045340,0.00082103,0.00585797,0.02876381,-0.16788610,0.0063332 9,0.02956282,-0.02472205,-0.00135156,-0.00066952,0.00036820,0.00629637 ,-0.00092805,-0.00327472,-0.00277190,-0.00004380,-0.00129329,0.0004652 9,-0.00035691,0.00144576,0.00004648,-0.00004935,0.00040503,-0.00030133 ,-0.00019188,0.00019143,-0.00000257,-0.00001733,-0.00009093,0.00011384 ,0.00009551,0.00016573,-0.00460716,0.03257786,-0.03002758,-0.00614402, -0.00216882,-0.00515963,0.00151741,-0.00051243,0.00058335,0.00079061,- 0.00017284,0.00203172,-0.02723240,0.01148085,0.32138079,0.00014216,0.0 0014765,0.00052419,0.00083248,0.00141139,-0.00276337,0.00086048,0.0009 4015,0.00043201,0.00047333,-0.00067713,-0.00043520,-0.00642470,0.00167 908,0.00796535,0.00056710,-0.00189405,-0.00054140,0.00032342,-0.001139 47,-0.00080183,0.00049021,-0.00055203,-0.00055464,-0.00130562,0.001809 59,-0.00062893,-0.00009450,-0.00063002,0.00003632,0.00041481,-0.000006 23,-0.00008785,-0.00005880,0.00005413,0.00002027,-0.00007301,-0.000263 26,-0.00000396,0.00001620,0.00008637,0.00005178,-0.00013604,0.00160470 ,-0.00107221,0.00019679,0.00042543,0.00059227,-0.00069291,0.00131734,0 .00006537,-0.00011177,-0.00006907,0.00006966,-0.05024626,0.05722456,0. 01954710,0.55106992,-0.00025883,0.00062877,0.00002867,-0.00045906,-0.0 0521268,0.01087360,0.00084380,-0.00217912,-0.00222951,0.00018319,0.000 46021,-0.00007131,0.00366947,-0.04470301,-0.02293687,-0.00005411,0.002 15704,0.00048811,-0.00103242,-0.00130174,0.00032782,0.00102666,0.00022 328,-0.00094462,-0.00017913,-0.00012777,-0.00009334,0.00014915,-0.0002 6233,-0.00053018,0.00002407,-0.00007003,-0.00039884,0.00006923,0.00009 672,0.00002559,0.00007590,0.00016380,0.00002754,-0.00008978,-0.0000384 5,-0.00001090,-0.00011705,0.00292809,0.00028001,-0.00065323,0.00011847 ,-0.00093785,0.00103998,-0.00084712,0.00087670,0.00039351,-0.00039298, -0.00001427,0.00552599,-0.20662156,-0.07320863,-0.05712423,0.29224531, 0.00029805,0.00055336,0.00010599,-0.00056231,0.00337427,-0.00005667,0. 00004147,0.00042531,0.00051347,-0.00031553,0.00040412,-0.00003888,-0.0 0124602,0.01220151,0.01648817,0.00140374,0.00100969,-0.00165311,-0.000 65298,0.00205203,0.00133731,-0.00019278,0.00113004,0.00090822,-0.00051 705,0.00019850,-0.00058994,0.00035934,0.00000651,-0.00000058,0.0002096 0,-0.00004610,0.00018175,-0.00003951,-0.00002626,0.00003314,-0.0000010 0,0.00002186,-0.00004580,0.00010946,0.00008430,0.00000766,-0.00158308, 0.00053220,-0.00064969,0.00013936,0.00092772,0.00088153,-0.00009582,0. 00234055,0.00058420,-0.00031043,0.00028559,0.00001177,0.00341338,-0.10 845020,-0.10135785,0.01470903,0.09865813,0.09565110,-0.00000104,0.0000 8268,-0.00020210,-0.00014761,-0.00102093,0.00156235,0.00015784,-0.0006 3609,-0.00015970,-0.00015768,0.00019088,0.00004909,0.00089671,0.003085 77,-0.00576346,0.00007211,0.00016060,0.00185311,0.00046333,-0.00038240 ,0.00009355,-0.00045159,-0.00008406,-0.00016035,0.00171410,-0.00342071 ,-0.00045154,0.00028015,0.00036899,-0.00035152,-0.00080654,0.00025392, -0.00001982,0.00013886,-0.00005165,-0.00002398,0.00012031,0.00046745,0 .00002546,-0.00004754,-0.00019211,-0.00009614,-0.00048204,-0.00050732, 0.00096680,0.00027090,-0.00019188,0.00032452,-0.00009865,0.00015584,-0 .00020399,-0.00019853,-0.00005543,-0.00017496,0.00306380,-0.00519246,0 .00179085,-0.48557445,0.04837899,-0.01584873,0.47934000,-0.00001446,-0 .00001199,-0.00013138,-0.00031094,-0.00076662,0.00097924,-0.00019813,- 0.00036083,-0.00016961,-0.00018705,0.00023573,0.00017379,0.00568194,-0 .00139143,-0.00371031,-0.00041791,-0.00063989,0.00075352,-0.00046011,- 0.00041320,0.00141164,-0.00005504,0.00053936,-0.00001064,-0.00121777,- 0.00106209,0.00077784,-0.00037706,-0.00038653,-0.00055888,0.00019415,- 0.00018049,-0.00026534,0.00007653,0.00014185,-0.00002819,-0.00000491,0 .00002492,-0.00000238,0.00007696,0.00006959,0.00002120,-0.00027146,-0. 00039236,-0.00003608,0.00006226,0.00008814,0.00007881,0.00004694,0.000 06437,0.00010743,-0.00014559,-0.00005137,-0.00006604,0.04192833,-0.025 04278,-0.00598470,-0.00156493,-0.03863759,-0.01545638,-0.04571281,0.07 166812,-0.00005259,-0.00005511,-0.00000029,0.00036360,0.00013472,-0.00 007900,-0.00012433,0.00004209,0.00001633,0.00000695,-0.00005919,-0.000 04535,-0.00223877,0.00096717,0.00000501,-0.00017854,0.00093016,0.00150 108,0.00029095,0.00077893,-0.00164883,-0.00006885,-0.00057087,-0.00026 723,-0.00045769,0.00061014,0.00001261,-0.00011288,-0.00051003,-0.00043 928,0.00005558,-0.00008651,-0.00037756,0.00006286,0.00011472,-0.000026 42,-0.00001209,-0.00005871,0.00003801,-0.00008982,-0.00006079,-0.00000 197,0.00005033,0.00032695,-0.00074122,-0.00006244,0.00017109,0.0000271 2,-0.00029696,0.00010659,0.00024812,0.00014936,-0.00013386,-0.00003249 ,0.02421511,-0.01455010,-0.00615565,-0.03977848,-0.01032272,-0.0136886 6,0.01819801,0.02272997,0.02394054,-0.00005609,-0.00023230,-0.00006803 ,0.00013278,-0.00016133,-0.00020516,-0.00019070,0.00002253,-0.00008873 ,-0.00005418,0.00006765,0.00008115,-0.00182658,0.00212225,-0.00430417, -0.03343950,0.02136229,0.00546711,0.00030715,0.00184410,0.00102089,-0. 00223310,0.00039237,-0.00043032,-0.13272318,0.00403885,0.04419029,-0.0 1896648,0.01783667,0.01039377,0.01282735,-0.00863613,-0.00519290,0.000 91245,-0.00010982,0.00003647,-0.00130291,-0.00434685,-0.00001734,0.000 82833,-0.00004647,-0.00026612,-0.00099678,-0.00022334,0.00082713,0.000 07196,0.00004115,0.00008139,-0.00004902,-0.00007692,-0.00004526,-0.000 37534,-0.00023838,-0.00028573,-0.00006061,0.00003039,-0.00015941,-0.00 171241,0.00087261,-0.00043809,0.00295873,-0.00250097,0.00095885,0.2837 5973,-0.00003819,-0.00002578,0.00026282,0.00011505,0.00009250,-0.00049 757,-0.00008711,0.00020919,-0.00002551,0.00016538,-0.00005271,-0.00005 896,-0.00167269,-0.00270644,0.00168364,0.01483998,-0.00487810,0.003684 89,-0.00211753,-0.00120885,-0.00122065,0.00124137,-0.00051288,0.000250 25,0.02890421,-0.06069914,-0.02099088,0.00766005,-0.00888449,-0.003419 37,0.02227441,-0.03941641,-0.01241182,0.00070557,0.00219092,0.00004358 ,-0.00327014,-0.00464214,0.00058350,0.00109037,0.00167524,0.00012910,0 .00017721,0.00018250,-0.00013532,-0.00010726,0.00011531,-0.00013180,0. 00004889,-0.00001893,0.00013779,0.00009031,0.00004085,-0.00003104,-0.0 0016696,0.00125915,-0.00025915,-0.00162087,0.00015037,-0.00000297,0.00 303536,-0.00097652,-0.00041080,0.07865927,0.52452703,0.00010243,0.0002 8798,0.00032580,-0.00040249,-0.00037008,-0.00009829,0.00017711,-0.0000 9078,0.00008894,0.00004450,0.00011317,0.00022848,-0.00085660,0.0017829 8,-0.00217412,-0.01071613,0.00940534,0.00618478,-0.00082999,0.00209228 ,0.00137687,-0.00107123,0.00005440,-0.00077147,0.04076771,-0.00589630, -0.06637853,0.02652472,-0.02824568,-0.00853212,-0.00179542,0.00029264, 0.00134852,-0.00077875,0.00031327,0.00030924,0.00006742,0.00125396,0.0 0045697,0.00020779,-0.00005464,0.00012691,-0.00029991,-0.00000949,0.00 035582,0.00006323,-0.00005546,0.00006091,0.00000993,0.00004125,-0.0000 3544,-0.00016432,-0.00007642,-0.00003605,0.00014658,-0.00090872,0.0000 7784,0.00127272,0.00083485,-0.00023565,-0.00057185,0.00028886,0.002074 50,-0.09831473,-0.03912773,0.09018322,0.00005418,-0.00001840,0.0000642 3,-0.00009718,0.00021675,-0.00027886,-0.00000644,0.00010753,0.00004908 ,0.00001753,-0.00001654,0.00004585,0.00056848,-0.00078889,0.00147242,0 .00010371,0.00172812,-0.00240600,-0.00027237,0.00140147,0.00094967,-0. 00028610,0.00073157,0.00018230,0.02024650,0.01932026,-0.00890566,0.001 56131,0.00130206,-0.00209239,-0.00191107,0.00387981,0.00068275,-0.0001 1203,0.00045991,-0.00009509,0.00069538,0.00073036,0.00002761,0.0000655 3,0.00020415,0.00028038,0.00021053,0.00009954,-0.00033021,-0.00003732, 0.00007366,-0.00005993,0.00005287,-0.00004208,0.00014089,0.00007410,-0 .00000521,0.00008522,0.00137001,-0.00045739,-0.00086137,-0.00895643,-0 .00228472,0.00111991,-0.00151118,0.00537204,-0.00087816,-0.10781157,-0 .14992669,0.04641728,0.09598159,-0.00002720,-0.00005348,0.00008745,-0. 00016601,-0.00001169,0.00003785,-0.00008311,0.00000702,-0.00003673,0.0 0002405,0.00008956,0.00005073,-0.00006083,0.00101912,0.00038940,-0.004 44147,0.00118027,-0.00087851,0.00120573,0.00118984,0.00043091,-0.00042 549,0.00004067,-0.00045194,-0.00729933,-0.06319930,0.00590747,-0.00415 596,0.00534850,0.00141048,0.01015930,-0.00556129,-0.00272883,0.0000393 2,0.00012450,0.00013422,-0.00220462,-0.00240118,0.00026968,-0.00031872 ,0.00030899,-0.00017724,0.00009642,-0.00004035,-0.00013636,-0.00000015 ,-0.00003234,0.00001683,-0.00000092,0.00002316,-0.00001123,0.00003795, -0.00001074,0.00004095,0.00031769,0.00019840,0.00018164,-0.00115909,0. 00122231,-0.00022379,0.00126736,-0.00251839,-0.00009384,-0.11071763,-0 .40642067,0.05807431,0.11791270,0.46949709,0.00001563,0.00001934,0.000 01520,-0.00016447,-0.00007492,0.00001030,0.00001627,-0.00001235,-0.000 00340,-0.00001820,0.00002949,0.00001363,0.00024295,0.00008995,-0.00102 569,-0.00097797,0.00088035,0.00080994,-0.00021579,-0.00009198,0.000544 56,0.00025998,0.00032684,0.00046367,-0.01057487,-0.00603595,0.00034329 ,-0.00104705,-0.00081147,0.00178036,0.00107143,-0.00237979,0.00072680, -0.00014169,-0.00051434,0.00009612,-0.00003954,-0.00054034,0.00032949, 0.00024793,0.00018971,-0.00004790,-0.00012720,-0.00004840,0.00020949,0 .00002317,0.00000511,0.00000948,0.00003595,0.00000319,-0.00000183,-0.0 0006902,0.00000248,-0.00003828,-0.00023276,0.00093287,0.00087355,0.001 38182,-0.00072198,0.00161253,-0.00083557,-0.00090236,-0.00435939,0.046 75894,0.07194800,-0.02493712,-0.03560992,-0.06229345,0.02257523\\-0.00 000813,0.00000375,0.00000510,-0.00000254,-0.00000296,0.00001495,-0.000 00144,0.00000137,0.00000292,-0.00000082,0.00000551,0.00000291,0.000010 20,0.00002291,-0.00003067,-0.00001346,-0.00000231,-0.00002279,-0.00000 566,0.00000448,0.00000750,-0.00000363,0.00000083,-0.00000472,0.0000530 4,-0.00003984,0.00000886,-0.00000155,0.00000335,0.00000682,-0.00000023 ,0.00000968,0.00000462,0.00000084,0.00000099,0.00000156,0.00000476,-0. 00000309,-0.00000098,0.00000172,0.00000437,0.00000264,-0.00000248,-0.0 0001794,0.00000002,-0.00000404,0.00000097,-0.00000675,-0.00000432,-0.0 0000690,-0.00000961,0.00000401,-0.00000200,-0.00000171,0.00001269,-0.0 0001495,0.00003379,-0.00002762,0.00000880,-0.00001629,-0.00000102,-0.0 0000056,-0.00000008,-0.00000955,0.00004447,-0.00000561,-0.00000076,-0. 00002094,0.00000754\\\@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 5 days 2 hours 38 minutes 19.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 07:38:49 2017.