Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242809/Gau-47763.inp" -scrdir="/scratch/8242809/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 47769. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p06.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 -0.96811 0.74987 2.07935 6 -1.06291 -0.30003 1.79354 1 -0.32158 -0.87703 2.35625 1 -2.05993 -0.65762 2.07065 6 -0.83964 -0.48168 0.29556 6 0.55524 0.00569 -0.18533 1 0.47021 0.2505 -1.25212 6 1.68817 -1.01427 0.02224 1 1.4031 -1.94226 -0.48337 1 1.77907 -1.24814 1.09111 6 3.04069 -0.53976 -0.52556 1 3.39946 0.34817 0.00266 1 2.96929 -0.29479 -1.5929 1 3.79331 -1.3289 -0.41483 6 -1.17271 -1.89992 -0.17432 1 -0.58842 -2.63771 0.38382 1 -0.97857 -2.02604 -1.24353 1 -2.23388 -2.09991 0.00678 8 -1.87834 0.42059 -0.30473 8 -1.8962 0.39035 -1.62254 8 1.0013 1.16685 0.52518 8 0.1772 2.3065 0.14209 1 0.85135 2.86935 -0.2808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.5254 estimate D2E/DX2 ! ! R5 R(5,6) 1.5539 estimate D2E/DX2 ! ! R6 R(5,15) 1.5307 estimate D2E/DX2 ! ! R7 R(5,19) 1.5011 estimate D2E/DX2 ! ! R8 R(6,7) 1.0978 estimate D2E/DX2 ! ! R9 R(6,8) 1.5385 estimate D2E/DX2 ! ! R10 R(6,21) 1.4325 estimate D2E/DX2 ! ! R11 R(8,9) 1.0946 estimate D2E/DX2 ! ! R12 R(8,10) 1.0979 estimate D2E/DX2 ! ! R13 R(8,11) 1.5345 estimate D2E/DX2 ! ! R14 R(11,12) 1.0937 estimate D2E/DX2 ! ! R15 R(11,13) 1.0974 estimate D2E/DX2 ! ! R16 R(11,14) 1.0961 estimate D2E/DX2 ! ! R17 R(15,16) 1.0942 estimate D2E/DX2 ! ! R18 R(15,17) 1.094 estimate D2E/DX2 ! ! R19 R(15,18) 1.0949 estimate D2E/DX2 ! ! R20 R(19,20) 1.3183 estimate D2E/DX2 ! ! R21 R(21,22) 1.4576 estimate D2E/DX2 ! ! R22 R(22,23) 0.9747 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2568 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0726 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.023 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3203 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0467 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0567 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.4509 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.33 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.7002 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.0122 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.9912 estimate D2E/DX2 ! ! A12 A(15,5,19) 106.4744 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.5268 estimate D2E/DX2 ! ! A14 A(5,6,8) 114.2902 estimate D2E/DX2 ! ! A15 A(5,6,21) 112.3502 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.6315 estimate D2E/DX2 ! ! A17 A(7,6,21) 108.9858 estimate D2E/DX2 ! ! A18 A(8,6,21) 103.9555 estimate D2E/DX2 ! ! A19 A(6,8,9) 107.9368 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.4828 estimate D2E/DX2 ! ! A21 A(6,8,11) 113.3223 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.8981 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.077 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.904 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.579 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.032 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.2745 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.0505 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.0882 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.676 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.6077 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.6056 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.2285 estimate D2E/DX2 ! ! A34 A(16,15,17) 109.0288 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.0589 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2148 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.2869 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.1081 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.0476 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.9884 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -171.3057 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.2997 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -60.8463 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 68.8596 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.1344 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.8511 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -50.4431 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.5629 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -155.5787 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 82.4783 estimate D2E/DX2 ! ! D12 D(2,5,6,21) -35.6626 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 75.0608 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -46.8823 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -165.0232 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -42.4475 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -164.3905 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 77.4686 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -56.6336 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -178.2061 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 62.1767 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 73.2981 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -48.2744 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -167.8916 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -168.307 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 70.1205 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -49.4967 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -178.0078 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.8529 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -59.7923 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 56.1172 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -59.897 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 177.0251 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -64.6649 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 179.3208 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 56.2429 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 178.9399 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 62.9257 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -60.1522 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -69.5431 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 49.5219 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 166.3684 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 63.7917 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -56.8099 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -176.0735 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -175.9462 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 63.4522 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -55.8115 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -59.0538 estimate D2E/DX2 ! ! D50 D(10,8,11,13) -179.6553 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 61.081 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -116.223 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 -0.968114 0.749871 2.079353 2 6 0 -1.062913 -0.300027 1.793544 3 1 0 -0.321578 -0.877033 2.356246 4 1 0 -2.059928 -0.657624 2.070654 5 6 0 -0.839642 -0.481681 0.295562 6 6 0 0.555238 0.005690 -0.185325 7 1 0 0.470214 0.250497 -1.252121 8 6 0 1.688170 -1.014273 0.022238 9 1 0 1.403101 -1.942263 -0.483365 10 1 0 1.779066 -1.248139 1.091114 11 6 0 3.040692 -0.539756 -0.525555 12 1 0 3.399455 0.348167 0.002661 13 1 0 2.969288 -0.294790 -1.592900 14 1 0 3.793310 -1.328898 -0.414828 15 6 0 -1.172705 -1.899919 -0.174319 16 1 0 -0.588422 -2.637713 0.383815 17 1 0 -0.978569 -2.026039 -1.243529 18 1 0 -2.233880 -2.099914 0.006781 19 8 0 -1.878340 0.420593 -0.304725 20 8 0 -1.896199 0.390346 -1.622541 21 8 0 1.001297 1.166849 0.525182 22 8 0 0.177200 2.306503 0.142090 23 1 0 0.851354 2.869347 -0.280800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092227 0.000000 3 H 1.772426 1.095056 0.000000 4 H 1.781341 1.094854 1.775264 0.000000 5 C 2.171436 1.525385 2.161276 2.161251 0.000000 6 C 2.828988 2.574451 2.829768 3.516891 1.553857 7 H 3.662906 3.453930 3.862457 4.274007 2.155720 8 C 3.794703 3.349049 3.083102 4.286192 2.597729 9 H 4.408829 3.736640 3.488929 4.490644 2.787458 10 H 3.537748 3.077201 2.480118 4.005756 2.842181 11 C 4.951687 4.719668 4.441103 5.724554 3.966686 12 H 4.852801 4.851819 4.570182 5.923941 4.329478 13 H 5.484514 5.265613 5.173448 6.232679 4.255486 14 H 5.763105 5.433082 4.981499 6.394421 4.763053 15 C 3.484578 2.538542 2.859103 2.714842 1.530725 16 H 3.807196 2.770786 2.657383 2.988563 2.172412 17 H 4.329819 3.494287 3.835392 3.745091 2.184752 18 H 3.744195 2.793435 3.266852 2.523892 2.155452 19 O 2.573084 2.363672 3.344863 2.614948 1.501112 20 O 3.833356 3.583381 4.462782 3.842491 2.357088 21 O 2.543206 2.832213 3.046350 3.884364 2.481820 22 O 2.736391 3.325534 3.909753 4.184513 2.971783 23 H 3.656906 4.244084 4.729180 5.142414 3.797506 6 7 8 9 10 6 C 0.000000 7 H 1.097822 0.000000 8 C 1.538487 2.169574 0.000000 9 H 2.145279 2.503889 1.094561 0.000000 10 H 2.167750 3.074045 1.097930 1.761290 0.000000 11 C 2.567245 2.785634 1.534457 2.156504 2.169591 12 H 2.870923 3.188177 2.187492 3.076966 2.521623 13 H 2.810550 2.580473 2.183481 2.529462 3.086978 14 H 3.509830 3.773396 2.172931 2.468605 2.516260 15 C 2.572402 2.912924 3.001268 2.594625 3.277055 16 H 2.935891 3.484071 2.819427 2.280749 2.834817 17 H 2.756861 2.698456 3.120470 2.501444 3.695976 18 H 3.499950 3.797551 4.069562 3.673245 4.243234 19 O 2.471579 2.538148 3.858204 4.047574 4.255544 20 O 2.867594 2.399308 4.186401 4.198115 4.853466 21 O 1.432508 2.068950 2.341376 3.293204 2.599494 22 O 2.354539 2.501368 3.650335 4.466099 4.012742 23 H 2.880509 2.819061 3.984294 4.847375 4.438073 11 12 13 14 15 11 C 0.000000 12 H 1.093677 0.000000 13 H 1.097421 1.773204 0.000000 14 H 1.096102 1.772559 1.770945 0.000000 15 C 4.441410 5.098025 4.663145 5.004519 0.000000 16 H 4.289388 4.996391 4.696168 4.642241 1.094185 17 H 4.344995 5.133901 4.324911 4.893218 1.093986 18 H 5.526173 6.142278 5.735016 6.090914 1.094937 19 O 5.016763 5.287235 5.066623 5.936367 2.428930 20 O 5.142116 5.539586 4.913578 6.065054 2.804658 21 O 2.859315 2.587360 3.239699 3.861050 3.823696 22 O 4.092252 3.773254 4.191977 5.157766 4.429034 23 H 4.058952 3.595764 4.027284 5.128190 5.182089 16 17 18 19 20 16 H 0.000000 17 H 1.781743 0.000000 18 H 1.771698 1.773285 0.000000 19 O 3.389869 2.770731 2.564449 0.000000 20 O 3.860685 2.612396 2.995015 1.318284 0.000000 21 O 4.125758 4.152438 4.626754 3.088358 3.689330 22 O 5.008980 4.693257 5.024751 2.825163 3.329349 23 H 5.730827 5.314157 5.856187 3.667178 3.936339 21 22 23 21 O 0.000000 22 O 1.457637 0.000000 23 H 1.889600 0.974737 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 -0.968114 0.749871 2.079353 2 6 0 -1.062913 -0.300027 1.793544 3 1 0 -0.321578 -0.877033 2.356246 4 1 0 -2.059928 -0.657624 2.070654 5 6 0 -0.839642 -0.481681 0.295562 6 6 0 0.555238 0.005690 -0.185325 7 1 0 0.470214 0.250497 -1.252121 8 6 0 1.688170 -1.014273 0.022238 9 1 0 1.403101 -1.942263 -0.483365 10 1 0 1.779066 -1.248139 1.091114 11 6 0 3.040692 -0.539756 -0.525555 12 1 0 3.399455 0.348167 0.002661 13 1 0 2.969288 -0.294790 -1.592900 14 1 0 3.793310 -1.328898 -0.414828 15 6 0 -1.172705 -1.899919 -0.174319 16 1 0 -0.588422 -2.637713 0.383815 17 1 0 -0.978569 -2.026039 -1.243529 18 1 0 -2.233880 -2.099914 0.006781 19 8 0 -1.878340 0.420593 -0.304725 20 8 0 -1.896199 0.390346 -1.622541 21 8 0 1.001297 1.166849 0.525182 22 8 0 0.177200 2.306503 0.142090 23 1 0 0.851354 2.869347 -0.280800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5742839 1.0438623 0.8734754 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 612.4403558015 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 = 612.4244689534 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-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) = -537.178242732 A.U. after 19 cycles NFock= 19 Conv=0.89D-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 -- -19.36140 -19.31965 -19.31488 -19.31419 -10.36775 Alpha occ. eigenvalues -- -10.35561 -10.30377 -10.29227 -10.28674 -10.28480 Alpha occ. eigenvalues -- -1.28342 -1.22534 -1.03055 -0.98042 -0.89217 Alpha occ. eigenvalues -- -0.86254 -0.80266 -0.78376 -0.71445 -0.66190 Alpha occ. eigenvalues -- -0.63136 -0.60936 -0.59316 -0.57259 -0.56363 Alpha occ. eigenvalues -- -0.54466 -0.53251 -0.52277 -0.49486 -0.49240 Alpha occ. eigenvalues -- -0.48250 -0.48073 -0.46947 -0.44786 -0.44074 Alpha occ. eigenvalues -- -0.43461 -0.42716 -0.40059 -0.37290 -0.35873 Alpha occ. eigenvalues -- -0.34628 Alpha virt. eigenvalues -- 0.02723 0.03263 0.03732 0.03944 0.04974 Alpha virt. eigenvalues -- 0.05284 0.05660 0.05847 0.06362 0.07382 Alpha virt. eigenvalues -- 0.07750 0.08026 0.08597 0.09619 0.09842 Alpha virt. eigenvalues -- 0.10894 0.11127 0.11530 0.11852 0.11998 Alpha virt. eigenvalues -- 0.12253 0.12820 0.13289 0.14109 0.14329 Alpha virt. eigenvalues -- 0.14439 0.14816 0.15519 0.15603 0.15773 Alpha virt. eigenvalues -- 0.16459 0.16965 0.17673 0.17988 0.18404 Alpha virt. eigenvalues -- 0.18848 0.19179 0.19812 0.20292 0.20821 Alpha virt. eigenvalues -- 0.21381 0.21565 0.21806 0.22949 0.23389 Alpha virt. eigenvalues -- 0.23546 0.23761 0.24437 0.24698 0.25626 Alpha virt. eigenvalues -- 0.25729 0.26408 0.27014 0.27617 0.27956 Alpha virt. eigenvalues -- 0.28222 0.28715 0.28892 0.29788 0.30012 Alpha virt. eigenvalues -- 0.30197 0.30992 0.31381 0.31536 0.32076 Alpha virt. eigenvalues -- 0.32231 0.33080 0.33316 0.34162 0.34679 Alpha virt. eigenvalues -- 0.35203 0.35732 0.35821 0.36297 0.36487 Alpha virt. eigenvalues -- 0.37107 0.37595 0.38112 0.38320 0.38950 Alpha virt. eigenvalues -- 0.39143 0.39774 0.40117 0.40629 0.40885 Alpha virt. eigenvalues -- 0.41141 0.41367 0.42161 0.42385 0.42483 Alpha virt. eigenvalues -- 0.42811 0.43451 0.43576 0.44214 0.44812 Alpha virt. eigenvalues -- 0.45008 0.45730 0.45899 0.46363 0.46777 Alpha virt. eigenvalues -- 0.46974 0.47557 0.47900 0.48397 0.49576 Alpha virt. eigenvalues -- 0.49649 0.49892 0.50392 0.50926 0.51516 Alpha virt. eigenvalues -- 0.51862 0.52281 0.53227 0.53734 0.53857 Alpha virt. eigenvalues -- 0.54322 0.55043 0.55594 0.55903 0.56270 Alpha virt. eigenvalues -- 0.56989 0.57513 0.58054 0.58772 0.59447 Alpha virt. eigenvalues -- 0.59761 0.59950 0.60328 0.61718 0.61871 Alpha virt. eigenvalues -- 0.62218 0.62887 0.63514 0.63972 0.64414 Alpha virt. eigenvalues -- 0.65388 0.66259 0.66847 0.67265 0.68222 Alpha virt. eigenvalues -- 0.68615 0.68744 0.69972 0.71085 0.71933 Alpha virt. eigenvalues -- 0.72532 0.72916 0.73333 0.74357 0.74998 Alpha virt. eigenvalues -- 0.75613 0.75995 0.76653 0.77048 0.77640 Alpha virt. eigenvalues -- 0.78897 0.79336 0.79657 0.79870 0.80852 Alpha virt. eigenvalues -- 0.81225 0.81674 0.81993 0.82242 0.83012 Alpha virt. eigenvalues -- 0.83437 0.83879 0.84735 0.85142 0.85520 Alpha virt. eigenvalues -- 0.85787 0.85993 0.87249 0.88217 0.88534 Alpha virt. eigenvalues -- 0.88988 0.89970 0.90291 0.90598 0.91217 Alpha virt. eigenvalues -- 0.91704 0.92232 0.93337 0.93701 0.94383 Alpha virt. eigenvalues -- 0.94640 0.94865 0.95453 0.96132 0.96726 Alpha virt. eigenvalues -- 0.97814 0.98404 0.98563 0.99081 0.99302 Alpha virt. eigenvalues -- 1.00125 1.00693 1.01597 1.01835 1.02301 Alpha virt. eigenvalues -- 1.02783 1.03579 1.04005 1.04477 1.05301 Alpha virt. eigenvalues -- 1.05507 1.06331 1.06981 1.07717 1.08334 Alpha virt. eigenvalues -- 1.08610 1.09309 1.10009 1.10247 1.10597 Alpha virt. eigenvalues -- 1.11281 1.11972 1.12435 1.14069 1.14285 Alpha virt. eigenvalues -- 1.15030 1.15978 1.16158 1.16679 1.17549 Alpha virt. eigenvalues -- 1.17614 1.18056 1.18580 1.20014 1.21004 Alpha virt. eigenvalues -- 1.21288 1.22348 1.22849 1.23818 1.24461 Alpha virt. eigenvalues -- 1.25144 1.25872 1.26396 1.27120 1.27486 Alpha virt. eigenvalues -- 1.28693 1.28982 1.30115 1.30663 1.31306 Alpha virt. eigenvalues -- 1.32147 1.32653 1.33407 1.33913 1.34495 Alpha virt. eigenvalues -- 1.35299 1.36513 1.36761 1.37533 1.38046 Alpha virt. eigenvalues -- 1.38879 1.39719 1.40317 1.41196 1.42099 Alpha virt. eigenvalues -- 1.42992 1.43668 1.44096 1.44543 1.44978 Alpha virt. eigenvalues -- 1.46607 1.47033 1.47894 1.48821 1.49475 Alpha virt. eigenvalues -- 1.50781 1.50980 1.51397 1.52058 1.53355 Alpha virt. eigenvalues -- 1.53905 1.54361 1.54735 1.55711 1.56104 Alpha virt. eigenvalues -- 1.56869 1.57712 1.58174 1.58876 1.59564 Alpha virt. eigenvalues -- 1.59707 1.60317 1.60651 1.61205 1.62012 Alpha virt. eigenvalues -- 1.62161 1.62461 1.62792 1.63757 1.64443 Alpha virt. eigenvalues -- 1.64770 1.65514 1.65830 1.66788 1.68047 Alpha virt. eigenvalues -- 1.68197 1.69638 1.69985 1.70500 1.71757 Alpha virt. eigenvalues -- 1.72002 1.72317 1.73795 1.74169 1.75522 Alpha virt. eigenvalues -- 1.75892 1.76110 1.77147 1.77742 1.78476 Alpha virt. eigenvalues -- 1.79159 1.79735 1.80592 1.80771 1.81196 Alpha virt. eigenvalues -- 1.82039 1.83293 1.84272 1.85425 1.85772 Alpha virt. eigenvalues -- 1.87162 1.87951 1.88502 1.88971 1.89434 Alpha virt. eigenvalues -- 1.90740 1.91363 1.92349 1.92878 1.93683 Alpha virt. eigenvalues -- 1.94571 1.95207 1.95898 1.96432 1.97095 Alpha virt. eigenvalues -- 1.98830 1.99260 2.00727 2.01148 2.02137 Alpha virt. eigenvalues -- 2.03668 2.04190 2.05620 2.06747 2.07407 Alpha virt. eigenvalues -- 2.09042 2.09519 2.10311 2.11749 2.12127 Alpha virt. eigenvalues -- 2.12400 2.13672 2.13770 2.14656 2.15611 Alpha virt. eigenvalues -- 2.17378 2.17658 2.18592 2.19129 2.19548 Alpha virt. eigenvalues -- 2.20389 2.21166 2.21441 2.21957 2.24316 Alpha virt. eigenvalues -- 2.24808 2.25416 2.26328 2.28209 2.28575 Alpha virt. eigenvalues -- 2.29561 2.31364 2.31756 2.33194 2.33549 Alpha virt. eigenvalues -- 2.34508 2.35373 2.36289 2.37032 2.38829 Alpha virt. eigenvalues -- 2.39427 2.40381 2.40802 2.42844 2.42964 Alpha virt. eigenvalues -- 2.44638 2.46444 2.47518 2.49898 2.50728 Alpha virt. eigenvalues -- 2.52034 2.52442 2.53572 2.54998 2.57663 Alpha virt. eigenvalues -- 2.58413 2.59118 2.61507 2.61615 2.64408 Alpha virt. eigenvalues -- 2.65310 2.67005 2.67352 2.69299 2.71253 Alpha virt. eigenvalues -- 2.71756 2.73830 2.75043 2.77712 2.78686 Alpha virt. eigenvalues -- 2.81150 2.83838 2.84292 2.85093 2.86884 Alpha virt. eigenvalues -- 2.90695 2.91938 2.93763 2.96125 2.97234 Alpha virt. eigenvalues -- 2.99552 3.00394 3.01888 3.03510 3.04817 Alpha virt. eigenvalues -- 3.07648 3.08556 3.11656 3.12715 3.14995 Alpha virt. eigenvalues -- 3.17545 3.20599 3.21924 3.22880 3.24612 Alpha virt. eigenvalues -- 3.26135 3.28014 3.28417 3.29048 3.30547 Alpha virt. eigenvalues -- 3.33164 3.33212 3.34400 3.35437 3.37141 Alpha virt. eigenvalues -- 3.38482 3.40127 3.41897 3.44746 3.45268 Alpha virt. eigenvalues -- 3.45743 3.47311 3.47624 3.48529 3.50145 Alpha virt. eigenvalues -- 3.51099 3.51727 3.52613 3.53477 3.54155 Alpha virt. eigenvalues -- 3.54577 3.55845 3.56979 3.58050 3.59169 Alpha virt. eigenvalues -- 3.59603 3.61042 3.62043 3.63642 3.64570 Alpha virt. eigenvalues -- 3.66176 3.66363 3.67431 3.68080 3.69008 Alpha virt. eigenvalues -- 3.70634 3.71648 3.72435 3.72807 3.73425 Alpha virt. eigenvalues -- 3.75020 3.75639 3.76163 3.77102 3.77833 Alpha virt. eigenvalues -- 3.79692 3.80760 3.81795 3.83723 3.84479 Alpha virt. eigenvalues -- 3.84739 3.87676 3.88333 3.89217 3.90790 Alpha virt. eigenvalues -- 3.91774 3.93566 3.94385 3.96126 3.96561 Alpha virt. eigenvalues -- 3.97734 3.99409 4.00405 4.00698 4.01873 Alpha virt. eigenvalues -- 4.03649 4.04761 4.05486 4.06094 4.06881 Alpha virt. eigenvalues -- 4.07104 4.08826 4.09927 4.12159 4.13113 Alpha virt. eigenvalues -- 4.13966 4.14130 4.14862 4.16498 4.18130 Alpha virt. eigenvalues -- 4.19759 4.20455 4.21666 4.23261 4.25161 Alpha virt. eigenvalues -- 4.25661 4.27115 4.27325 4.30155 4.30497 Alpha virt. eigenvalues -- 4.32555 4.34492 4.34888 4.37800 4.38348 Alpha virt. eigenvalues -- 4.38774 4.39781 4.40034 4.41901 4.44843 Alpha virt. eigenvalues -- 4.46485 4.47810 4.48499 4.49855 4.49882 Alpha virt. eigenvalues -- 4.53787 4.54164 4.56026 4.56813 4.57397 Alpha virt. eigenvalues -- 4.58598 4.59992 4.60698 4.61847 4.62521 Alpha virt. eigenvalues -- 4.62873 4.64378 4.65657 4.67659 4.68552 Alpha virt. eigenvalues -- 4.68741 4.70805 4.72260 4.73205 4.74604 Alpha virt. eigenvalues -- 4.77983 4.78465 4.80571 4.81567 4.82818 Alpha virt. eigenvalues -- 4.84769 4.85921 4.86846 4.87833 4.88225 Alpha virt. eigenvalues -- 4.90507 4.92640 4.93279 4.95928 4.96658 Alpha virt. eigenvalues -- 4.98768 5.01062 5.01876 5.02947 5.03222 Alpha virt. eigenvalues -- 5.05630 5.06868 5.07771 5.09958 5.10061 Alpha virt. eigenvalues -- 5.12072 5.12760 5.13744 5.16100 5.17027 Alpha virt. eigenvalues -- 5.19162 5.19351 5.19886 5.22309 5.23706 Alpha virt. eigenvalues -- 5.24927 5.25211 5.27120 5.28607 5.30804 Alpha virt. eigenvalues -- 5.32048 5.33528 5.34399 5.37336 5.38773 Alpha virt. eigenvalues -- 5.40326 5.41416 5.42140 5.44460 5.46081 Alpha virt. eigenvalues -- 5.46959 5.48946 5.52120 5.53603 5.55299 Alpha virt. eigenvalues -- 5.57610 5.60393 5.62172 5.63591 5.65032 Alpha virt. eigenvalues -- 5.68393 5.73343 5.75658 5.77459 5.82029 Alpha virt. eigenvalues -- 5.84502 5.85259 5.89890 5.90748 5.92169 Alpha virt. eigenvalues -- 5.94771 5.95025 5.96144 5.98169 6.00997 Alpha virt. eigenvalues -- 6.02529 6.03552 6.05899 6.08502 6.11267 Alpha virt. eigenvalues -- 6.15397 6.20029 6.26880 6.29738 6.30250 Alpha virt. eigenvalues -- 6.32750 6.35853 6.36929 6.40385 6.45236 Alpha virt. eigenvalues -- 6.48531 6.50894 6.54191 6.55801 6.59370 Alpha virt. eigenvalues -- 6.59755 6.59944 6.62835 6.64088 6.66661 Alpha virt. eigenvalues -- 6.67929 6.70764 6.71789 6.72871 6.73626 Alpha virt. eigenvalues -- 6.77684 6.81109 6.82257 6.85008 6.87625 Alpha virt. eigenvalues -- 6.88604 6.92013 6.93366 6.97935 6.99851 Alpha virt. eigenvalues -- 7.01127 7.03301 7.06183 7.11182 7.12225 Alpha virt. eigenvalues -- 7.18998 7.20290 7.21399 7.24492 7.25230 Alpha virt. eigenvalues -- 7.34524 7.36655 7.43253 7.50172 7.53839 Alpha virt. eigenvalues -- 7.62910 7.70907 7.83901 7.87436 7.99325 Alpha virt. eigenvalues -- 8.17733 8.36350 8.38840 13.59305 15.19390 Alpha virt. eigenvalues -- 15.70386 15.79149 17.32883 17.49881 18.01291 Alpha virt. eigenvalues -- 18.07307 18.47732 19.50917 Beta occ. eigenvalues -- -19.35230 -19.31959 -19.31417 -19.29821 -10.36810 Beta occ. eigenvalues -- -10.35540 -10.30378 -10.29208 -10.28674 -10.28478 Beta occ. eigenvalues -- -1.25487 -1.22490 -1.02970 -0.95759 -0.88622 Beta occ. eigenvalues -- -0.84928 -0.80146 -0.78293 -0.71176 -0.65802 Beta occ. eigenvalues -- -0.62525 -0.60460 -0.58550 -0.55940 -0.54821 Beta occ. eigenvalues -- -0.53764 -0.52416 -0.50359 -0.49294 -0.48711 Beta occ. eigenvalues -- -0.48007 -0.47066 -0.46409 -0.44351 -0.43929 Beta occ. eigenvalues -- -0.43246 -0.42532 -0.39065 -0.36397 -0.33827 Beta virt. eigenvalues -- -0.02592 0.02727 0.03274 0.03729 0.03968 Beta virt. eigenvalues -- 0.04974 0.05296 0.05670 0.05868 0.06394 Beta virt. eigenvalues -- 0.07412 0.07750 0.08042 0.08624 0.09645 Beta virt. eigenvalues -- 0.09855 0.10914 0.11137 0.11554 0.11909 Beta virt. eigenvalues -- 0.12019 0.12303 0.12855 0.13352 0.14177 Beta virt. eigenvalues -- 0.14345 0.14488 0.14900 0.15538 0.15682 Beta virt. eigenvalues -- 0.15809 0.16649 0.16975 0.17720 0.18029 Beta virt. eigenvalues -- 0.18435 0.18868 0.19266 0.19834 0.20357 Beta virt. eigenvalues -- 0.20839 0.21467 0.21786 0.22381 0.23084 Beta virt. eigenvalues -- 0.23446 0.23670 0.23835 0.24547 0.24738 Beta virt. eigenvalues -- 0.25662 0.25773 0.26430 0.27074 0.27705 Beta virt. eigenvalues -- 0.28189 0.28352 0.28805 0.28918 0.30045 Beta virt. eigenvalues -- 0.30213 0.30262 0.31098 0.31395 0.31592 Beta virt. eigenvalues -- 0.32122 0.32268 0.33097 0.33396 0.34166 Beta virt. eigenvalues -- 0.34715 0.35237 0.35734 0.35844 0.36319 Beta virt. eigenvalues -- 0.36517 0.37123 0.37655 0.38138 0.38345 Beta virt. eigenvalues -- 0.38950 0.39178 0.39780 0.40136 0.40677 Beta virt. eigenvalues -- 0.40907 0.41146 0.41372 0.42175 0.42398 Beta virt. eigenvalues -- 0.42504 0.42812 0.43477 0.43609 0.44253 Beta virt. eigenvalues -- 0.44821 0.45051 0.45753 0.45909 0.46430 Beta virt. eigenvalues -- 0.46822 0.47002 0.47566 0.47923 0.48440 Beta virt. eigenvalues -- 0.49573 0.49685 0.49896 0.50466 0.50930 Beta virt. eigenvalues -- 0.51575 0.51867 0.52299 0.53234 0.53752 Beta virt. eigenvalues -- 0.53881 0.54329 0.55075 0.55627 0.55901 Beta virt. eigenvalues -- 0.56304 0.56995 0.57556 0.58067 0.58787 Beta virt. eigenvalues -- 0.59470 0.59811 0.59992 0.60438 0.61761 Beta virt. eigenvalues -- 0.61928 0.62222 0.62913 0.63614 0.64011 Beta virt. eigenvalues -- 0.64443 0.65451 0.66294 0.66890 0.67274 Beta virt. eigenvalues -- 0.68241 0.68671 0.68826 0.69997 0.71131 Beta virt. eigenvalues -- 0.71955 0.72587 0.72967 0.73378 0.74415 Beta virt. eigenvalues -- 0.75059 0.75637 0.76042 0.76740 0.77140 Beta virt. eigenvalues -- 0.77661 0.78962 0.79351 0.79703 0.80004 Beta virt. eigenvalues -- 0.81003 0.81269 0.81709 0.82098 0.82356 Beta virt. eigenvalues -- 0.83137 0.83495 0.83955 0.84818 0.85186 Beta virt. eigenvalues -- 0.85590 0.85821 0.86059 0.87337 0.88272 Beta virt. eigenvalues -- 0.88604 0.89002 0.90071 0.90366 0.90703 Beta virt. eigenvalues -- 0.91353 0.91796 0.92275 0.93358 0.93727 Beta virt. eigenvalues -- 0.94427 0.94677 0.94896 0.95518 0.96172 Beta virt. eigenvalues -- 0.96847 0.97997 0.98482 0.98627 0.99119 Beta virt. eigenvalues -- 0.99374 1.00166 1.00783 1.01651 1.01928 Beta virt. eigenvalues -- 1.02355 1.02887 1.03673 1.04056 1.04499 Beta virt. eigenvalues -- 1.05384 1.05536 1.06451 1.07005 1.07769 Beta virt. eigenvalues -- 1.08393 1.08695 1.09393 1.10079 1.10265 Beta virt. eigenvalues -- 1.10651 1.11294 1.12021 1.12495 1.14096 Beta virt. eigenvalues -- 1.14326 1.15083 1.16012 1.16195 1.16699 Beta virt. eigenvalues -- 1.17618 1.17710 1.18140 1.18631 1.20046 Beta virt. eigenvalues -- 1.21072 1.21354 1.22382 1.22866 1.23845 Beta virt. eigenvalues -- 1.24504 1.25185 1.25927 1.26457 1.27203 Beta virt. eigenvalues -- 1.27497 1.28735 1.29067 1.30153 1.30701 Beta virt. eigenvalues -- 1.31351 1.32215 1.32686 1.33423 1.33976 Beta virt. eigenvalues -- 1.34531 1.35310 1.36590 1.36772 1.37575 Beta virt. eigenvalues -- 1.38099 1.38955 1.39838 1.40340 1.41252 Beta virt. eigenvalues -- 1.42332 1.43047 1.43733 1.44147 1.44676 Beta virt. eigenvalues -- 1.45019 1.46890 1.47072 1.47997 1.48822 Beta virt. eigenvalues -- 1.49509 1.50844 1.51081 1.51455 1.52089 Beta virt. eigenvalues -- 1.53437 1.54031 1.54406 1.54865 1.55788 Beta virt. eigenvalues -- 1.56195 1.56886 1.57745 1.58237 1.58911 Beta virt. eigenvalues -- 1.59669 1.59738 1.60416 1.60692 1.61278 Beta virt. eigenvalues -- 1.62042 1.62225 1.62525 1.62836 1.63807 Beta virt. eigenvalues -- 1.64506 1.64810 1.65560 1.65861 1.66951 Beta virt. eigenvalues -- 1.68074 1.68313 1.69677 1.70038 1.70570 Beta virt. eigenvalues -- 1.71775 1.72051 1.72343 1.73874 1.74361 Beta virt. eigenvalues -- 1.75608 1.76006 1.76182 1.77181 1.77781 Beta virt. eigenvalues -- 1.78500 1.79353 1.79767 1.80633 1.80860 Beta virt. eigenvalues -- 1.81249 1.82113 1.83387 1.84323 1.85468 Beta virt. eigenvalues -- 1.85841 1.87325 1.88017 1.88538 1.89044 Beta virt. eigenvalues -- 1.89542 1.90824 1.91471 1.92506 1.93016 Beta virt. eigenvalues -- 1.93843 1.94717 1.95312 1.95973 1.96574 Beta virt. eigenvalues -- 1.97205 1.99008 1.99357 2.00797 2.01243 Beta virt. eigenvalues -- 2.02252 2.04069 2.04266 2.05711 2.06813 Beta virt. eigenvalues -- 2.07559 2.09243 2.09650 2.10386 2.11852 Beta virt. eigenvalues -- 2.12335 2.12490 2.13799 2.13902 2.15096 Beta virt. eigenvalues -- 2.15723 2.17509 2.17871 2.18766 2.19535 Beta virt. eigenvalues -- 2.20175 2.20713 2.21416 2.21989 2.22165 Beta virt. eigenvalues -- 2.24530 2.25016 2.25741 2.26478 2.28525 Beta virt. eigenvalues -- 2.29006 2.29962 2.31704 2.31961 2.33404 Beta virt. eigenvalues -- 2.33791 2.34946 2.35564 2.36397 2.37367 Beta virt. eigenvalues -- 2.39055 2.39669 2.40649 2.41129 2.43045 Beta virt. eigenvalues -- 2.43239 2.44934 2.46509 2.47762 2.50140 Beta virt. eigenvalues -- 2.50913 2.52362 2.52572 2.53782 2.55133 Beta virt. eigenvalues -- 2.57918 2.58600 2.59402 2.61686 2.61954 Beta virt. eigenvalues -- 2.64501 2.65738 2.67520 2.67607 2.69603 Beta virt. eigenvalues -- 2.71420 2.71980 2.74146 2.75139 2.77858 Beta virt. eigenvalues -- 2.78940 2.81343 2.84114 2.84537 2.85295 Beta virt. eigenvalues -- 2.87035 2.90872 2.92103 2.93925 2.96310 Beta virt. eigenvalues -- 2.97430 2.99778 3.00608 3.01983 3.03932 Beta virt. eigenvalues -- 3.05014 3.07848 3.08640 3.11861 3.12894 Beta virt. eigenvalues -- 3.15441 3.17609 3.20830 3.22243 3.22954 Beta virt. eigenvalues -- 3.24940 3.26343 3.28085 3.28523 3.29603 Beta virt. eigenvalues -- 3.30716 3.33211 3.33329 3.34735 3.35702 Beta virt. eigenvalues -- 3.37302 3.38586 3.40278 3.42147 3.44772 Beta virt. eigenvalues -- 3.45361 3.45879 3.47533 3.47771 3.48639 Beta virt. eigenvalues -- 3.50311 3.51187 3.51834 3.52648 3.53541 Beta virt. eigenvalues -- 3.54221 3.54624 3.55897 3.57033 3.58179 Beta virt. eigenvalues -- 3.59230 3.59629 3.61129 3.62122 3.63750 Beta virt. eigenvalues -- 3.64591 3.66233 3.66416 3.67472 3.68096 Beta virt. eigenvalues -- 3.69106 3.70674 3.71694 3.72488 3.72838 Beta virt. eigenvalues -- 3.73465 3.75087 3.75672 3.76227 3.77145 Beta virt. eigenvalues -- 3.77873 3.79735 3.80820 3.81844 3.83749 Beta virt. eigenvalues -- 3.84515 3.84789 3.87734 3.88370 3.89311 Beta virt. eigenvalues -- 3.90814 3.91913 3.93658 3.94462 3.96155 Beta virt. eigenvalues -- 3.96625 3.97780 3.99445 4.00462 4.00725 Beta virt. eigenvalues -- 4.01904 4.03687 4.04809 4.05571 4.06184 Beta virt. eigenvalues -- 4.06934 4.07155 4.08883 4.09966 4.12234 Beta virt. eigenvalues -- 4.13170 4.14149 4.14304 4.14907 4.16600 Beta virt. eigenvalues -- 4.18190 4.19809 4.20505 4.21784 4.23315 Beta virt. eigenvalues -- 4.25236 4.25707 4.27156 4.27354 4.30209 Beta virt. eigenvalues -- 4.30600 4.32593 4.34593 4.34992 4.37928 Beta virt. eigenvalues -- 4.38416 4.38812 4.39852 4.40081 4.42157 Beta virt. eigenvalues -- 4.45095 4.46556 4.48023 4.48629 4.49928 Beta virt. eigenvalues -- 4.50061 4.53968 4.54219 4.56219 4.57262 Beta virt. eigenvalues -- 4.57508 4.59225 4.60235 4.60776 4.61988 Beta virt. eigenvalues -- 4.62630 4.62937 4.64770 4.65937 4.67683 Beta virt. eigenvalues -- 4.68619 4.69743 4.70986 4.72298 4.73248 Beta virt. eigenvalues -- 4.75243 4.78565 4.79113 4.80627 4.81782 Beta virt. eigenvalues -- 4.83316 4.84893 4.86101 4.86949 4.88100 Beta virt. eigenvalues -- 4.88541 4.90704 4.92910 4.93346 4.96028 Beta virt. eigenvalues -- 4.96698 4.98869 5.01121 5.01980 5.03136 Beta virt. eigenvalues -- 5.03296 5.05679 5.06939 5.07869 5.10000 Beta virt. eigenvalues -- 5.10116 5.12162 5.12903 5.13769 5.16165 Beta virt. eigenvalues -- 5.17072 5.19292 5.19424 5.19944 5.22329 Beta virt. eigenvalues -- 5.23770 5.24986 5.25324 5.27220 5.28672 Beta virt. eigenvalues -- 5.30866 5.32089 5.33564 5.34496 5.37370 Beta virt. eigenvalues -- 5.38822 5.40384 5.41442 5.42182 5.44488 Beta virt. eigenvalues -- 5.46098 5.47004 5.49023 5.52139 5.53758 Beta virt. eigenvalues -- 5.55314 5.57743 5.60457 5.62259 5.63636 Beta virt. eigenvalues -- 5.65084 5.68637 5.73370 5.75745 5.77635 Beta virt. eigenvalues -- 5.82150 5.84819 5.85581 5.90066 5.91021 Beta virt. eigenvalues -- 5.92346 5.94924 5.95154 5.96186 5.98477 Beta virt. eigenvalues -- 6.01099 6.03032 6.03854 6.07349 6.09843 Beta virt. eigenvalues -- 6.11813 6.15614 6.20273 6.27969 6.30235 Beta virt. eigenvalues -- 6.33001 6.33688 6.36587 6.40259 6.41249 Beta virt. eigenvalues -- 6.45552 6.48852 6.51312 6.54816 6.57648 Beta virt. eigenvalues -- 6.59675 6.59833 6.61796 6.63222 6.64750 Beta virt. eigenvalues -- 6.67590 6.68785 6.71665 6.72531 6.73776 Beta virt. eigenvalues -- 6.74667 6.78751 6.81262 6.84508 6.88261 Beta virt. eigenvalues -- 6.89356 6.91318 6.92498 6.94508 6.98396 Beta virt. eigenvalues -- 7.00076 7.02364 7.06424 7.07400 7.11407 Beta virt. eigenvalues -- 7.13074 7.20883 7.21686 7.23280 7.25507 Beta virt. eigenvalues -- 7.25745 7.35942 7.38282 7.44653 7.53049 Beta virt. eigenvalues -- 7.54135 7.63036 7.70945 7.84681 7.87938 Beta virt. eigenvalues -- 8.00535 8.17758 8.36432 8.39776 13.62067 Beta virt. eigenvalues -- 15.19422 15.70616 15.80271 17.32889 17.49882 Beta virt. eigenvalues -- 18.01289 18.07325 18.47772 19.50948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398964 0.359165 -0.031890 0.017296 -0.003863 -0.087399 2 C 0.359165 7.225575 0.419603 0.548147 -0.887091 -0.222222 3 H -0.031890 0.419603 0.452644 -0.033713 -0.123797 -0.016821 4 H 0.017296 0.548147 -0.033713 0.453629 -0.143668 -0.019382 5 C -0.003863 -0.887091 -0.123797 -0.143668 7.756701 -0.742999 6 C -0.087399 -0.222222 -0.016821 -0.019382 -0.742999 6.671639 7 H -0.014899 0.101699 0.020366 0.000803 -0.339471 0.300712 8 C -0.004767 -0.094175 0.008416 -0.004978 0.175843 -0.248178 9 H -0.000399 -0.003831 0.003972 -0.000989 0.072480 -0.049194 10 H -0.004899 0.003615 0.008244 -0.001158 -0.130151 0.020453 11 C -0.000425 0.000261 0.001657 -0.000017 -0.022153 0.026511 12 H -0.000136 0.000171 0.000117 -0.000002 0.001314 -0.002162 13 H 0.000094 -0.001291 -0.000259 0.000066 0.013016 -0.019898 14 H 0.000153 0.000689 -0.000253 -0.000060 -0.012071 0.001145 15 C 0.030580 -0.152150 -0.032280 -0.038716 -0.623444 -0.049380 16 H 0.004061 -0.045185 -0.006005 -0.004314 0.050901 -0.016326 17 H 0.004408 0.029396 -0.004588 0.007713 -0.044852 -0.072840 18 H -0.006932 -0.047970 0.011058 -0.035462 -0.230740 0.039982 19 O 0.015545 0.044667 0.000909 0.044619 -0.473211 0.150430 20 O -0.004179 0.007186 0.000649 -0.005576 -0.180052 0.103822 21 O 0.015027 0.047648 0.018731 0.002160 -0.022762 -0.227550 22 O -0.002417 -0.012843 -0.004002 -0.002911 -0.009992 -0.076282 23 H 0.000552 -0.001870 0.000620 -0.000402 -0.001701 -0.003881 7 8 9 10 11 12 1 H -0.014899 -0.004767 -0.000399 -0.004899 -0.000425 -0.000136 2 C 0.101699 -0.094175 -0.003831 0.003615 0.000261 0.000171 3 H 0.020366 0.008416 0.003972 0.008244 0.001657 0.000117 4 H 0.000803 -0.004978 -0.000989 -0.001158 -0.000017 -0.000002 5 C -0.339471 0.175843 0.072480 -0.130151 -0.022153 0.001314 6 C 0.300712 -0.248178 -0.049194 0.020453 0.026511 -0.002162 7 H 0.965593 -0.145404 0.025986 0.013634 -0.011020 -0.005477 8 C -0.145404 6.059701 0.383322 0.432674 -0.113144 -0.011053 9 H 0.025986 0.383322 0.486213 -0.062624 -0.051672 0.004684 10 H 0.013634 0.432674 -0.062624 0.508693 -0.032946 -0.014446 11 C -0.011020 -0.113144 -0.051672 -0.032946 6.062268 0.380901 12 H -0.005477 -0.011053 0.004684 -0.014446 0.380901 0.340686 13 H -0.023980 0.014252 -0.001034 -0.003826 0.383408 0.011519 14 H -0.006948 -0.038817 -0.022286 0.011274 0.438814 -0.009799 15 C -0.152542 0.012734 -0.032465 0.008838 -0.006437 -0.001079 16 H -0.011552 0.013637 -0.015239 0.002259 -0.000632 -0.000220 17 H -0.036360 -0.001535 -0.004152 -0.007960 -0.000348 0.000153 18 H 0.004853 0.007269 0.003174 0.002390 -0.000021 0.000051 19 O 0.058333 -0.001966 -0.002791 0.009900 0.002770 0.000276 20 O -0.057151 -0.020575 -0.003667 -0.000093 0.001450 -0.000185 21 O -0.082450 0.075951 -0.008479 0.013852 0.004818 -0.003738 22 O 0.003409 0.005917 -0.003158 -0.000944 -0.005222 0.000215 23 H 0.030235 -0.009496 0.000415 -0.001531 0.000692 0.000088 13 14 15 16 17 18 1 H 0.000094 0.000153 0.030580 0.004061 0.004408 -0.006932 2 C -0.001291 0.000689 -0.152150 -0.045185 0.029396 -0.047970 3 H -0.000259 -0.000253 -0.032280 -0.006005 -0.004588 0.011058 4 H 0.000066 -0.000060 -0.038716 -0.004314 0.007713 -0.035462 5 C 0.013016 -0.012071 -0.623444 0.050901 -0.044852 -0.230740 6 C -0.019898 0.001145 -0.049380 -0.016326 -0.072840 0.039982 7 H -0.023980 -0.006948 -0.152542 -0.011552 -0.036360 0.004853 8 C 0.014252 -0.038817 0.012734 0.013637 -0.001535 0.007269 9 H -0.001034 -0.022286 -0.032465 -0.015239 -0.004152 0.003174 10 H -0.003826 0.011274 0.008838 0.002259 -0.007960 0.002390 11 C 0.383408 0.438814 -0.006437 -0.000632 -0.000348 -0.000021 12 H 0.011519 -0.009799 -0.001079 -0.000220 0.000153 0.000051 13 H 0.370293 -0.003753 0.001816 0.000425 0.001000 -0.000263 14 H -0.003753 0.390899 0.003146 0.000129 -0.000016 0.000174 15 C 0.001816 0.003146 7.037139 0.361685 0.411866 0.568435 16 H 0.000425 0.000129 0.361685 0.413817 -0.005030 -0.033360 17 H 0.001000 -0.000016 0.411866 -0.005030 0.430557 -0.070739 18 H -0.000263 0.000174 0.568435 -0.033360 -0.070739 0.643902 19 O 0.000054 0.000005 0.029948 -0.005970 0.015647 -0.021476 20 O 0.000160 0.000561 0.034093 -0.002778 0.033149 0.000818 21 O -0.000640 0.004730 -0.002896 -0.000616 0.001465 -0.000688 22 O -0.000995 -0.000019 0.007200 0.001044 -0.000428 0.000703 23 H -0.001060 0.000065 0.000649 0.000186 -0.000122 -0.000065 19 20 21 22 23 1 H 0.015545 -0.004179 0.015027 -0.002417 0.000552 2 C 0.044667 0.007186 0.047648 -0.012843 -0.001870 3 H 0.000909 0.000649 0.018731 -0.004002 0.000620 4 H 0.044619 -0.005576 0.002160 -0.002911 -0.000402 5 C -0.473211 -0.180052 -0.022762 -0.009992 -0.001701 6 C 0.150430 0.103822 -0.227550 -0.076282 -0.003881 7 H 0.058333 -0.057151 -0.082450 0.003409 0.030235 8 C -0.001966 -0.020575 0.075951 0.005917 -0.009496 9 H -0.002791 -0.003667 -0.008479 -0.003158 0.000415 10 H 0.009900 -0.000093 0.013852 -0.000944 -0.001531 11 C 0.002770 0.001450 0.004818 -0.005222 0.000692 12 H 0.000276 -0.000185 -0.003738 0.000215 0.000088 13 H 0.000054 0.000160 -0.000640 -0.000995 -0.001060 14 H 0.000005 0.000561 0.004730 -0.000019 0.000065 15 C 0.029948 0.034093 -0.002896 0.007200 0.000649 16 H -0.005970 -0.002778 -0.000616 0.001044 0.000186 17 H 0.015647 0.033149 0.001465 -0.000428 -0.000122 18 H -0.021476 0.000818 -0.000688 0.000703 -0.000065 19 O 8.721926 -0.254585 0.001665 -0.012970 -0.000790 20 O -0.254585 8.763519 0.001357 0.007771 -0.001196 21 O 0.001665 0.001357 8.879797 -0.156402 0.010332 22 O -0.012970 0.007771 -0.156402 8.399989 0.165592 23 H -0.000790 -0.001196 0.010332 0.165592 0.658068 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007665 0.000918 0.004782 -0.010186 -0.001589 -0.009012 2 C 0.000918 0.012119 -0.003060 0.002041 -0.005277 -0.003557 3 H 0.004782 -0.003060 -0.005550 0.001367 0.005306 -0.004528 4 H -0.010186 0.002041 0.001367 0.011733 -0.010538 0.006881 5 C -0.001589 -0.005277 0.005306 -0.010538 -0.072970 0.015424 6 C -0.009012 -0.003557 -0.004528 0.006881 0.015424 0.101720 7 H 0.003141 0.001958 -0.000518 -0.001155 0.024607 -0.087612 8 C 0.002355 -0.004434 0.000366 -0.002318 -0.005169 -0.005117 9 H 0.000187 -0.001041 -0.000210 -0.000155 -0.000160 0.004282 10 H 0.000610 -0.000696 0.000165 -0.000524 0.000888 -0.007336 11 C -0.000056 -0.000163 -0.000049 0.000027 -0.000270 0.000585 12 H 0.000071 -0.000070 -0.000012 -0.000048 -0.000033 0.000439 13 H -0.000082 0.000109 0.000032 0.000040 -0.000786 0.001278 14 H 0.000032 -0.000076 -0.000053 -0.000001 -0.000253 0.001571 15 C -0.000864 -0.001575 0.001343 0.000956 0.009868 0.027592 16 H 0.001060 -0.001997 -0.000228 -0.003023 0.009964 -0.019946 17 H -0.000418 0.002406 0.000506 0.000731 0.000320 0.011457 18 H -0.000371 0.000845 -0.000723 0.002549 -0.008759 0.006824 19 O 0.001195 0.008077 0.000789 0.004743 0.015197 -0.036251 20 O -0.000406 -0.001982 0.000022 -0.001061 0.025667 0.017316 21 O 0.002334 0.000740 0.000389 -0.001020 0.004794 -0.017180 22 O -0.000832 -0.000247 -0.000269 0.000583 -0.006190 0.013733 23 H 0.000089 0.000111 0.000040 -0.000007 0.000575 -0.003981 7 8 9 10 11 12 1 H 0.003141 0.002355 0.000187 0.000610 -0.000056 0.000071 2 C 0.001958 -0.004434 -0.001041 -0.000696 -0.000163 -0.000070 3 H -0.000518 0.000366 -0.000210 0.000165 -0.000049 -0.000012 4 H -0.001155 -0.002318 -0.000155 -0.000524 0.000027 -0.000048 5 C 0.024607 -0.005169 -0.000160 0.000888 -0.000270 -0.000033 6 C -0.087612 -0.005117 0.004282 -0.007336 0.000585 0.000439 7 H 0.053613 0.003769 -0.003429 0.003745 -0.002249 -0.001554 8 C 0.003769 0.011614 -0.000432 0.000987 0.002110 0.000284 9 H -0.003429 -0.000432 0.001616 0.000129 0.000001 0.000052 10 H 0.003745 0.000987 0.000129 0.004090 -0.000557 -0.000367 11 C -0.002249 0.002110 0.000001 -0.000557 0.004054 -0.000422 12 H -0.001554 0.000284 0.000052 -0.000367 -0.000422 0.000640 13 H -0.000428 -0.000123 0.000112 -0.000177 -0.000002 0.000200 14 H -0.002066 -0.000664 0.000210 -0.000554 -0.002248 0.000640 15 C 0.002539 -0.006783 -0.000159 -0.000835 -0.000035 -0.000013 16 H 0.004357 0.006169 -0.001468 0.000935 -0.000021 0.000079 17 H -0.001924 -0.004053 -0.000061 -0.000645 -0.000084 -0.000006 18 H -0.001653 -0.001864 0.000036 0.000004 -0.000006 -0.000030 19 O 0.015347 0.002427 -0.000403 0.000341 -0.000253 0.000028 20 O -0.022041 -0.000695 0.000588 -0.000174 0.000287 -0.000006 21 O 0.006079 0.000424 0.000082 0.000623 -0.000155 0.000029 22 O -0.007396 -0.000769 0.000016 -0.000080 0.000179 -0.000007 23 H 0.002175 0.000690 0.000061 0.000013 -0.000097 -0.000017 13 14 15 16 17 18 1 H -0.000082 0.000032 -0.000864 0.001060 -0.000418 -0.000371 2 C 0.000109 -0.000076 -0.001575 -0.001997 0.002406 0.000845 3 H 0.000032 -0.000053 0.001343 -0.000228 0.000506 -0.000723 4 H 0.000040 -0.000001 0.000956 -0.003023 0.000731 0.002549 5 C -0.000786 -0.000253 0.009868 0.009964 0.000320 -0.008759 6 C 0.001278 0.001571 0.027592 -0.019946 0.011457 0.006824 7 H -0.000428 -0.002066 0.002539 0.004357 -0.001924 -0.001653 8 C -0.000123 -0.000664 -0.006783 0.006169 -0.004053 -0.001864 9 H 0.000112 0.000210 -0.000159 -0.001468 -0.000061 0.000036 10 H -0.000177 -0.000554 -0.000835 0.000935 -0.000645 0.000004 11 C -0.000002 -0.002248 -0.000035 -0.000021 -0.000084 -0.000006 12 H 0.000200 0.000640 -0.000013 0.000079 -0.000006 -0.000030 13 H -0.000324 -0.000132 0.000143 -0.000169 0.000173 0.000039 14 H -0.000132 0.003440 0.000140 -0.000099 0.000122 0.000022 15 C 0.000143 0.000140 -0.006037 0.001656 -0.007953 0.001078 16 H -0.000169 -0.000099 0.001656 0.008803 -0.000540 -0.006182 17 H 0.000173 0.000122 -0.007953 -0.000540 0.000613 0.000471 18 H 0.000039 0.000022 0.001078 -0.006182 0.000471 0.005078 19 O -0.000093 -0.000114 -0.012771 -0.002957 0.003557 0.002030 20 O 0.000126 0.000057 -0.007182 0.003943 -0.007483 -0.005533 21 O -0.000037 -0.000159 0.000288 0.000148 -0.000003 -0.000044 22 O 0.000134 0.000077 0.000134 -0.000138 0.000066 0.000096 23 H -0.000066 -0.000021 -0.000148 -0.000005 -0.000026 -0.000012 19 20 21 22 23 1 H 0.001195 -0.000406 0.002334 -0.000832 0.000089 2 C 0.008077 -0.001982 0.000740 -0.000247 0.000111 3 H 0.000789 0.000022 0.000389 -0.000269 0.000040 4 H 0.004743 -0.001061 -0.001020 0.000583 -0.000007 5 C 0.015197 0.025667 0.004794 -0.006190 0.000575 6 C -0.036251 0.017316 -0.017180 0.013733 -0.003981 7 H 0.015347 -0.022041 0.006079 -0.007396 0.002175 8 C 0.002427 -0.000695 0.000424 -0.000769 0.000690 9 H -0.000403 0.000588 0.000082 0.000016 0.000061 10 H 0.000341 -0.000174 0.000623 -0.000080 0.000013 11 C -0.000253 0.000287 -0.000155 0.000179 -0.000097 12 H 0.000028 -0.000006 0.000029 -0.000007 -0.000017 13 H -0.000093 0.000126 -0.000037 0.000134 -0.000066 14 H -0.000114 0.000057 -0.000159 0.000077 -0.000021 15 C -0.012771 -0.007182 0.000288 0.000134 -0.000148 16 H -0.002957 0.003943 0.000148 -0.000138 -0.000005 17 H 0.003557 -0.007483 -0.000003 0.000066 -0.000026 18 H 0.002030 -0.005533 -0.000044 0.000096 -0.000012 19 O 0.468225 -0.171275 0.001061 -0.005081 0.001660 20 O -0.171275 0.866007 -0.002014 0.005749 -0.001348 21 O 0.001061 -0.002014 0.005362 -0.001177 0.000244 22 O -0.005081 0.005749 -0.001177 0.002993 -0.001443 23 H 0.001660 -0.001348 0.000244 -0.001443 0.002384 Mulliken charges and spin densities: 1 2 1 H 0.316363 0.000623 2 C -1.319194 0.005148 3 H 0.306622 -0.000091 4 H 0.216916 0.001614 5 C 1.921762 0.000615 6 C 0.539822 0.014583 7 H 0.361628 -0.010693 8 C -0.495628 -0.001229 9 H 0.281735 -0.000144 10 H 0.224752 0.000585 11 C -1.059513 0.000575 12 H 0.308122 -0.000121 13 H 0.260896 -0.000033 14 H 0.242238 -0.000129 15 C -1.416740 0.001383 16 H 0.299080 0.000343 17 H 0.313616 -0.002775 18 H 0.164906 -0.006102 19 O -0.322932 0.295478 20 O -0.424497 0.698563 21 O -0.571315 0.000808 22 O -0.303256 0.000130 23 H 0.154620 0.000871 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.479294 0.007293 5 C 1.921762 0.000615 6 C 0.901450 0.003890 8 C 0.010858 -0.000788 11 C -0.248257 0.000291 15 C -0.639139 -0.007151 19 O -0.322932 0.295478 20 O -0.424497 0.698563 21 O -0.571315 0.000808 22 O -0.148636 0.001001 Electronic spatial extent (au): = 1562.6904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4324 Y= -1.8207 Z= 0.6373 Tot= 3.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7930 YY= -56.4577 ZZ= -62.8278 XY= 4.2895 XZ= -5.1860 YZ= -2.2539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7668 YY= 4.5684 ZZ= -1.8016 XY= 4.2895 XZ= -5.1860 YZ= -2.2539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0488 YYY= 32.3425 ZZZ= 0.2581 XYY= 7.2293 XXY= -0.3687 XXZ= 5.7865 XZZ= 1.3251 YZZ= 2.9864 YYZ= -8.2774 XYZ= -4.6553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1053.6099 YYYY= -516.1096 ZZZZ= -371.1696 XXXY= 14.4911 XXXZ= -0.2305 YYYX= 32.7263 YYYZ= -19.7329 ZZZX= 3.5129 ZZZY= 0.7035 XXYY= -257.2167 XXZZ= -245.0897 YYZZ= -159.4482 XXYZ= 0.6994 YYXZ= -0.9327 ZZXY= 2.8820 N-N= 6.124244689534D+02 E-N=-2.482686438853D+03 KE= 5.337073608941D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.52252 -0.18645 -0.17429 2 C(13) -0.00100 -1.12774 -0.40241 -0.37617 3 H(1) -0.00049 -2.18246 -0.77876 -0.72799 4 H(1) -0.00007 -0.29911 -0.10673 -0.09977 5 C(13) -0.00955 -10.73614 -3.83092 -3.58119 6 C(13) 0.00185 2.08147 0.74272 0.69430 7 H(1) -0.00022 -0.97469 -0.34779 -0.32512 8 C(13) -0.00058 -0.65487 -0.23367 -0.21844 9 H(1) 0.00000 0.00633 0.00226 0.00211 10 H(1) 0.00011 0.49387 0.17623 0.16474 11 C(13) 0.00047 0.52894 0.18874 0.17644 12 H(1) -0.00001 -0.06421 -0.02291 -0.02142 13 H(1) -0.00001 -0.03485 -0.01243 -0.01162 14 H(1) 0.00003 0.13075 0.04666 0.04361 15 C(13) 0.00291 3.26912 1.16650 1.09046 16 H(1) -0.00048 -2.14563 -0.76561 -0.71571 17 H(1) -0.00005 -0.20178 -0.07200 -0.06731 18 H(1) -0.00031 -1.36470 -0.48696 -0.45522 19 O(17) 0.04026 -24.40798 -8.70938 -8.14163 20 O(17) 0.03888 -23.56839 -8.40979 -7.86157 21 O(17) 0.00031 -0.18612 -0.06641 -0.06208 22 O(17) 0.00277 -1.67768 -0.59864 -0.55961 23 H(1) 0.00036 1.59181 0.56800 0.53097 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003293 -0.004363 0.007655 2 Atom -0.003137 -0.003216 0.006353 3 Atom -0.001208 -0.001462 0.002670 4 Atom -0.004352 -0.002800 0.007152 5 Atom 0.001210 -0.001707 0.000497 6 Atom 0.014843 -0.012706 -0.002137 7 Atom 0.017034 -0.010122 -0.006912 8 Atom 0.003040 -0.001558 -0.001481 9 Atom 0.001797 0.000052 -0.001850 10 Atom 0.001337 -0.000815 -0.000521 11 Atom 0.002805 -0.001358 -0.001447 12 Atom 0.001756 -0.000926 -0.000830 13 Atom 0.002259 -0.001182 -0.001077 14 Atom 0.001154 -0.000466 -0.000688 15 Atom -0.013119 0.018984 -0.005865 16 Atom -0.001984 0.003283 -0.001299 17 Atom -0.004776 0.010156 -0.005380 18 Atom -0.005624 0.009324 -0.003700 19 Atom 0.227770 0.641205 -0.868975 20 Atom 0.392343 1.118345 -1.510689 21 Atom 0.005251 -0.007603 0.002352 22 Atom 0.003529 -0.000137 -0.003392 23 Atom 0.001355 0.000745 -0.002100 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000485 0.003751 0.001005 2 Atom -0.000428 0.004603 -0.003332 3 Atom -0.000835 0.002447 -0.002040 4 Atom 0.000206 -0.000414 -0.004122 5 Atom -0.006052 0.007274 -0.005890 6 Atom 0.002616 -0.008967 -0.006712 7 Atom -0.003465 0.001711 -0.000540 8 Atom -0.001852 0.001269 -0.000494 9 Atom -0.002719 0.000692 -0.000502 10 Atom -0.001356 0.001732 -0.000838 11 Atom -0.000378 0.000200 -0.000115 12 Atom -0.000026 0.000559 0.000030 13 Atom -0.000538 -0.000348 0.000013 14 Atom -0.000608 0.000232 -0.000081 15 Atom -0.005018 0.002605 0.005057 16 Atom -0.003190 0.001852 -0.002922 17 Atom -0.007538 0.000028 -0.000867 18 Atom 0.002047 -0.000678 -0.005786 19 Atom 1.201109 -0.010352 -0.060362 20 Atom 2.195632 -0.073717 -0.083929 21 Atom 0.003566 -0.004115 -0.002819 22 Atom 0.007196 0.000237 0.002559 23 Atom 0.003794 0.001168 0.001001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.465 -0.880 -0.822 -0.6929 0.7044 0.1541 1 H(1) Bbb -0.0043 -2.288 -0.817 -0.763 0.6575 0.7050 -0.2658 Bcc 0.0089 4.753 1.696 1.586 0.2958 0.0828 0.9516 Baa -0.0055 -0.737 -0.263 -0.246 0.7564 -0.4910 -0.4322 2 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 0.5535 0.8326 0.0228 Bcc 0.0091 1.219 0.435 0.406 0.3486 -0.2564 0.9015 Baa -0.0025 -1.317 -0.470 -0.439 0.6977 -0.4869 -0.5255 3 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.5919 0.8050 0.0400 Bcc 0.0046 2.479 0.884 0.827 0.4036 -0.3390 0.8498 Baa -0.0044 -2.345 -0.837 -0.782 0.8971 -0.4253 -0.1196 4 H(1) Bbb -0.0043 -2.273 -0.811 -0.758 0.4404 0.8392 0.3191 Bcc 0.0087 4.618 1.648 1.540 -0.0353 -0.3390 0.9401 Baa -0.0066 -0.885 -0.316 -0.295 0.0311 0.7845 0.6194 5 C(13) Bbb -0.0064 -0.858 -0.306 -0.286 0.7790 0.3692 -0.5068 Bcc 0.0130 1.743 0.622 0.581 0.6263 -0.4983 0.5996 Baa -0.0161 -2.155 -0.769 -0.719 0.0600 0.8835 0.4646 6 C(13) Bbb -0.0035 -0.465 -0.166 -0.155 0.4449 -0.4404 0.7798 Bcc 0.0195 2.619 0.935 0.874 0.8936 0.1599 -0.4195 Baa -0.0106 -5.649 -2.016 -1.884 0.1184 0.9888 0.0903 7 H(1) Bbb -0.0070 -3.740 -1.335 -1.248 -0.0823 -0.0808 0.9933 Bcc 0.0176 9.389 3.350 3.132 0.9895 -0.1251 0.0719 Baa -0.0022 -0.297 -0.106 -0.099 0.3080 0.9457 0.1041 8 C(13) Bbb -0.0018 -0.243 -0.087 -0.081 -0.2605 -0.0214 0.9652 Bcc 0.0040 0.541 0.193 0.180 0.9150 -0.3244 0.2398 Baa -0.0020 -1.055 -0.376 -0.352 -0.1426 0.0535 0.9883 9 H(1) Bbb -0.0019 -1.030 -0.368 -0.344 0.5839 0.8108 0.0403 Bcc 0.0039 2.085 0.744 0.695 0.7992 -0.5828 0.1468 Baa -0.0016 -0.834 -0.298 -0.278 -0.4236 0.2174 0.8794 10 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.4400 0.8979 -0.0101 Bcc 0.0030 1.619 0.578 0.540 0.7918 -0.3827 0.4760 Baa -0.0015 -0.205 -0.073 -0.068 0.0135 0.5851 0.8109 11 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.1022 0.8059 -0.5832 Bcc 0.0028 0.382 0.136 0.128 0.9947 -0.0907 0.0489 Baa -0.0010 -0.519 -0.185 -0.173 -0.1664 -0.5990 0.7833 12 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.1157 0.8007 0.5877 Bcc 0.0019 0.999 0.356 0.333 0.9792 -0.0071 0.2025 Baa -0.0013 -0.680 -0.242 -0.227 0.1687 0.9575 0.2338 13 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 0.0606 -0.2468 0.9672 Bcc 0.0024 1.268 0.452 0.423 0.9838 -0.1490 -0.0997 Baa -0.0007 -0.383 -0.137 -0.128 -0.0881 0.1067 0.9904 14 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 0.3242 0.9432 -0.0728 Bcc 0.0014 0.739 0.264 0.247 0.9419 -0.3147 0.1177 Baa -0.0152 -2.035 -0.726 -0.679 0.9147 0.1874 -0.3580 15 C(13) Bbb -0.0054 -0.724 -0.258 -0.242 0.3820 -0.1117 0.9174 Bcc 0.0206 2.759 0.985 0.920 -0.1320 0.9759 0.1737 Baa -0.0037 -1.961 -0.700 -0.654 0.8864 0.2401 -0.3958 16 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.2246 0.5245 0.8213 Bcc 0.0063 3.380 1.206 1.127 -0.4048 0.8169 -0.4109 Baa -0.0080 -4.246 -1.515 -1.416 0.9145 0.3863 0.1200 17 H(1) Bbb -0.0054 -2.869 -1.024 -0.957 -0.1274 -0.0065 0.9918 Bcc 0.0133 7.115 2.539 2.373 -0.3840 0.9223 -0.0433 Baa -0.0060 -3.195 -1.140 -1.066 0.6860 -0.3357 -0.6455 18 H(1) Bbb -0.0058 -3.096 -1.105 -1.033 0.7171 0.1622 0.6778 Bcc 0.0118 6.290 2.245 2.098 0.1228 0.9279 -0.3520 Baa -0.8801 63.683 22.724 21.242 -0.2224 0.2134 0.9513 19 O(17) Bbb -0.7743 56.026 19.991 18.688 0.7320 -0.6080 0.3075 Bcc 1.6544 -119.708 -42.715 -39.930 0.6440 0.7647 -0.0209 Baa -1.5135 109.519 39.079 36.532 0.0498 -0.0097 0.9987 20 O(17) Bbb -1.4700 106.369 37.955 35.481 0.7611 -0.6471 -0.0442 Bcc 2.9836 -215.888 -77.034 -72.013 0.6467 0.7624 -0.0248 Baa -0.0088 0.638 0.228 0.213 -0.1944 0.9657 0.1720 21 O(17) Bbb -0.0006 0.040 0.014 0.013 0.5885 -0.0255 0.8081 Bcc 0.0094 -0.679 -0.242 -0.226 0.7848 0.2583 -0.5633 Baa -0.0068 0.493 0.176 0.165 -0.4863 0.7158 -0.5011 22 O(17) Bbb -0.0026 0.185 0.066 0.062 -0.4107 0.3189 0.8542 Bcc 0.0094 -0.678 -0.242 -0.226 0.7712 0.6212 0.1389 Baa -0.0028 -1.475 -0.526 -0.492 -0.6927 0.7040 0.1568 23 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 -0.0415 -0.2560 0.9658 Bcc 0.0052 2.764 0.986 0.922 0.7200 0.6625 0.2065 --------------------------------------------------------------------------------- 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 -0.000105482 -0.003298520 -0.001530836 2 6 0.000645361 -0.000471891 -0.001196766 3 1 -0.002118346 0.001738517 -0.002521776 4 1 0.003404024 0.001038547 -0.001485392 5 6 -0.003530536 0.002421197 -0.003004938 6 6 0.002439294 0.003559411 0.003510668 7 1 -0.000017989 -0.001050543 0.002747568 8 6 -0.001112520 0.000590593 -0.000588786 9 1 0.000799198 0.003268939 0.001559254 10 1 -0.000723265 0.001162410 -0.003450176 11 6 -0.000943327 -0.000268837 0.000026451 12 1 -0.001680814 -0.003073902 -0.001681991 13 1 -0.000316487 -0.000914933 0.004004529 14 1 -0.003151260 0.002919951 -0.000244231 15 6 0.000324878 0.001016386 0.000783341 16 1 -0.001523520 0.002977819 -0.001533241 17 1 -0.000086932 0.001148762 0.003482132 18 1 0.003654225 0.001235339 -0.000401838 19 8 0.005046926 -0.005334570 -0.016376613 20 8 0.001459563 -0.000457773 0.021445894 21 8 -0.011916179 0.005898601 -0.007655967 22 8 0.017583673 -0.006772635 -0.000816825 23 1 -0.008130483 -0.007332868 0.004929538 ------------------------------------------------------------------- Cartesian Forces: Max 0.021445894 RMS 0.005044007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021447127 RMS 0.003723305 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 0.00257 0.00310 0.00354 0.00360 Eigenvalues --- 0.00430 0.00532 0.01262 0.03414 0.03620 Eigenvalues --- 0.04034 0.04717 0.04778 0.05419 0.05472 Eigenvalues --- 0.05565 0.05614 0.05745 0.05750 0.06181 Eigenvalues --- 0.07020 0.07581 0.08392 0.12259 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16401 Eigenvalues --- 0.16788 0.16869 0.19750 0.21937 0.25000 Eigenvalues --- 0.25000 0.27326 0.28653 0.29016 0.29357 Eigenvalues --- 0.29854 0.32261 0.33912 0.33924 0.33969 Eigenvalues --- 0.34117 0.34235 0.34248 0.34258 0.34291 Eigenvalues --- 0.34333 0.34356 0.34391 0.34557 0.37262 Eigenvalues --- 0.40631 0.52421 0.62361 RFO step: Lambda=-4.04958604D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03188029 RMS(Int)= 0.00039811 Iteration 2 RMS(Cart)= 0.00042421 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 -0.00358 0.00000 -0.01024 -0.01024 2.05377 R2 2.06936 -0.00365 0.00000 -0.01053 -0.01053 2.05883 R3 2.06897 -0.00382 0.00000 -0.01101 -0.01101 2.05797 R4 2.88256 -0.00700 0.00000 -0.02313 -0.02313 2.85943 R5 2.93637 -0.00779 0.00000 -0.02810 -0.02810 2.90826 R6 2.89265 -0.00714 0.00000 -0.02400 -0.02400 2.86865 R7 2.83669 -0.01001 0.00000 -0.03065 -0.03065 2.80604 R8 2.07458 -0.00290 0.00000 -0.00846 -0.00846 2.06613 R9 2.90732 -0.00774 0.00000 -0.02663 -0.02663 2.88069 R10 2.70705 -0.00918 0.00000 -0.02236 -0.02236 2.68468 R11 2.06842 -0.00370 0.00000 -0.01066 -0.01066 2.05776 R12 2.07479 -0.00367 0.00000 -0.01068 -0.01068 2.06411 R13 2.89970 -0.00654 0.00000 -0.02222 -0.02222 2.87749 R14 2.06675 -0.00386 0.00000 -0.01109 -0.01109 2.05566 R15 2.07382 -0.00408 0.00000 -0.01187 -0.01187 2.06196 R16 2.07133 -0.00429 0.00000 -0.01243 -0.01243 2.05891 R17 2.06771 -0.00360 0.00000 -0.01037 -0.01037 2.05733 R18 2.06733 -0.00355 0.00000 -0.01022 -0.01022 2.05712 R19 2.06913 -0.00383 0.00000 -0.01106 -0.01106 2.05807 R20 2.49120 -0.02145 0.00000 -0.03417 -0.03417 2.45703 R21 2.75454 -0.01745 0.00000 -0.04634 -0.04634 2.70819 R22 1.84199 -0.01199 0.00000 -0.02271 -0.02271 1.81928 A1 1.88944 0.00068 0.00000 0.00343 0.00342 1.89285 A2 1.90368 0.00066 0.00000 0.00480 0.00479 1.90847 A3 1.93772 -0.00062 0.00000 -0.00378 -0.00379 1.93393 A4 1.89055 0.00067 0.00000 0.00405 0.00405 1.89459 A5 1.92068 -0.00087 0.00000 -0.00568 -0.00569 1.91499 A6 1.92085 -0.00047 0.00000 -0.00245 -0.00246 1.91840 A7 1.98009 -0.00036 0.00000 -0.00532 -0.00536 1.97473 A8 1.96053 0.00045 0.00000 -0.00020 -0.00026 1.96026 A9 1.79246 0.00014 0.00000 0.00598 0.00599 1.79845 A10 1.97244 -0.00063 0.00000 -0.00766 -0.00769 1.96475 A11 1.88480 0.00042 0.00000 0.00543 0.00546 1.89026 A12 1.85833 0.00010 0.00000 0.00430 0.00431 1.86264 A13 1.87670 0.00054 0.00000 0.00244 0.00241 1.87911 A14 1.99474 -0.00232 0.00000 -0.01488 -0.01489 1.97985 A15 1.96088 0.00063 0.00000 0.00187 0.00183 1.96271 A16 1.91343 0.00061 0.00000 0.00235 0.00233 1.91576 A17 1.90216 -0.00011 0.00000 0.00793 0.00791 1.91007 A18 1.81437 0.00071 0.00000 0.00122 0.00119 1.81556 A19 1.88385 0.00042 0.00000 0.00087 0.00088 1.88473 A20 1.91084 0.00008 0.00000 -0.00278 -0.00278 1.90806 A21 1.97785 -0.00160 0.00000 -0.00840 -0.00840 1.96944 A22 1.86572 -0.00012 0.00000 0.00362 0.00361 1.86933 A23 1.90375 0.00050 0.00000 0.00308 0.00307 1.90682 A24 1.91819 0.00079 0.00000 0.00426 0.00423 1.92242 A25 1.94742 -0.00046 0.00000 -0.00309 -0.00310 1.94432 A26 1.93787 -0.00066 0.00000 -0.00431 -0.00432 1.93356 A27 1.92465 -0.00019 0.00000 -0.00056 -0.00056 1.92409 A28 1.88584 0.00047 0.00000 0.00175 0.00174 1.88758 A29 1.88649 0.00040 0.00000 0.00298 0.00298 1.88947 A30 1.87930 0.00051 0.00000 0.00370 0.00370 1.88300 A31 1.93047 -0.00077 0.00000 -0.00521 -0.00523 1.92524 A32 1.94789 -0.00097 0.00000 -0.00633 -0.00635 1.94154 A33 1.90640 -0.00043 0.00000 -0.00175 -0.00176 1.90464 A34 1.90291 0.00075 0.00000 0.00296 0.00293 1.90584 A35 1.88598 0.00069 0.00000 0.00497 0.00496 1.89095 A36 1.88870 0.00083 0.00000 0.00599 0.00599 1.89469 A37 1.97723 -0.00375 0.00000 -0.01476 -0.01476 1.96247 A38 1.90430 -0.00198 0.00000 -0.00779 -0.00779 1.89651 A39 1.74616 -0.00064 0.00000 -0.00388 -0.00388 1.74228 D1 1.02954 0.00034 0.00000 0.00817 0.00818 1.03772 D2 -2.98985 -0.00046 0.00000 -0.00756 -0.00756 -2.99741 D3 -1.00007 -0.00007 0.00000 0.00065 0.00066 -0.99941 D4 -1.06197 0.00046 0.00000 0.01002 0.01002 -1.05195 D5 1.20183 -0.00035 0.00000 -0.00572 -0.00572 1.19610 D6 -3.09158 0.00004 0.00000 0.00249 0.00250 -3.08908 D7 3.13899 0.00046 0.00000 0.01009 0.01008 -3.13411 D8 -0.88040 -0.00034 0.00000 -0.00565 -0.00566 -0.88605 D9 1.10938 0.00004 0.00000 0.00256 0.00257 1.11195 D10 -2.71536 -0.00041 0.00000 -0.00171 -0.00169 -2.71705 D11 1.43952 -0.00007 0.00000 0.00324 0.00326 1.44278 D12 -0.62243 0.00019 0.00000 0.01082 0.01084 -0.61159 D13 1.31006 -0.00015 0.00000 0.01036 0.01034 1.32039 D14 -0.81825 0.00019 0.00000 0.01531 0.01529 -0.80296 D15 -2.88020 0.00045 0.00000 0.02288 0.02286 -2.85733 D16 -0.74085 -0.00018 0.00000 0.00602 0.00602 -0.73482 D17 -2.86915 0.00016 0.00000 0.01097 0.01097 -2.85818 D18 1.35208 0.00042 0.00000 0.01855 0.01855 1.37063 D19 -0.98844 0.00028 0.00000 0.01088 0.01089 -0.97756 D20 -3.11028 0.00053 0.00000 0.01508 0.01507 -3.09521 D21 1.08519 0.00039 0.00000 0.01273 0.01273 1.09792 D22 1.27929 -0.00038 0.00000 -0.00360 -0.00359 1.27570 D23 -0.84255 -0.00013 0.00000 0.00060 0.00059 -0.84196 D24 -2.93026 -0.00027 0.00000 -0.00175 -0.00174 -2.93200 D25 -2.93751 -0.00015 0.00000 0.00148 0.00149 -2.93602 D26 1.22383 0.00010 0.00000 0.00568 0.00567 1.22950 D27 -0.86388 -0.00004 0.00000 0.00334 0.00334 -0.86054 D28 -3.10682 -0.00030 0.00000 -0.00838 -0.00837 -3.11519 D29 1.07954 -0.00015 0.00000 -0.00777 -0.00777 1.07177 D30 -1.04357 0.00031 0.00000 -0.00409 -0.00409 -1.04766 D31 0.97943 -0.00004 0.00000 0.00171 0.00170 0.98113 D32 -1.04540 -0.00017 0.00000 -0.00159 -0.00158 -1.04698 D33 3.08967 -0.00014 0.00000 0.00087 0.00086 3.09053 D34 -1.12862 0.00040 0.00000 0.00701 0.00701 -1.12161 D35 3.12974 0.00026 0.00000 0.00371 0.00372 3.13346 D36 0.98162 0.00030 0.00000 0.00617 0.00616 0.98778 D37 3.12309 -0.00012 0.00000 -0.00385 -0.00385 3.11924 D38 1.09826 -0.00026 0.00000 -0.00715 -0.00713 1.09113 D39 -1.04985 -0.00022 0.00000 -0.00469 -0.00469 -1.05455 D40 -1.21376 -0.00112 0.00000 -0.01558 -0.01560 -1.22936 D41 0.86432 -0.00012 0.00000 -0.00614 -0.00613 0.85819 D42 2.90368 0.00089 0.00000 0.00078 0.00080 2.90447 D43 1.11338 -0.00018 0.00000 -0.00367 -0.00367 1.10971 D44 -0.99152 -0.00001 0.00000 -0.00083 -0.00083 -0.99235 D45 -3.07306 -0.00010 0.00000 -0.00232 -0.00233 -3.07539 D46 -3.07084 -0.00034 0.00000 -0.00588 -0.00588 -3.07672 D47 1.10745 -0.00018 0.00000 -0.00304 -0.00305 1.10440 D48 -0.97409 -0.00027 0.00000 -0.00453 -0.00454 -0.97864 D49 -1.03068 0.00026 0.00000 0.00273 0.00274 -1.02794 D50 -3.13558 0.00042 0.00000 0.00556 0.00557 -3.13001 D51 1.06606 0.00034 0.00000 0.00407 0.00408 1.07014 D52 -2.02847 0.00070 0.00000 0.07495 0.07495 -1.95352 Item Value Threshold Converged? Maximum Force 0.021447 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.126199 0.001800 NO RMS Displacement 0.031852 0.001200 NO Predicted change in Energy=-2.064723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.959230 0.747601 2.062048 2 6 0 -1.046334 -0.298192 1.779410 3 1 0 -0.296413 -0.867241 2.327843 4 1 0 -2.032708 -0.666253 2.057946 5 6 0 -0.832336 -0.472480 0.291649 6 6 0 0.548008 0.015961 -0.182224 7 1 0 0.465468 0.264792 -1.243675 8 6 0 1.657078 -1.009713 0.022078 9 1 0 1.365890 -1.926128 -0.488937 10 1 0 1.738810 -1.246761 1.085186 11 6 0 3.002273 -0.540712 -0.515604 12 1 0 3.358084 0.338373 0.017248 13 1 0 2.929618 -0.289757 -1.575006 14 1 0 3.746588 -1.329155 -0.408741 15 6 0 -1.142418 -1.883707 -0.173851 16 1 0 -0.550594 -2.605170 0.386945 17 1 0 -0.938385 -2.002248 -1.236547 18 1 0 -2.196360 -2.094118 0.002324 19 8 0 -1.868379 0.410429 -0.301647 20 8 0 -1.866641 0.373856 -1.601333 21 8 0 0.996581 1.155957 0.537153 22 8 0 0.194954 2.281894 0.158365 23 1 0 0.854543 2.802565 -0.311397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086809 0.000000 3 H 1.765697 1.089485 0.000000 4 H 1.775205 1.089029 1.768604 0.000000 5 C 2.153837 1.513144 2.142227 2.144352 0.000000 6 C 2.800682 2.547278 2.791689 3.484806 1.538987 7 H 3.631897 3.426594 3.823311 4.243634 2.141282 8 C 3.754290 3.301956 3.025389 4.228149 2.560951 9 H 4.366067 3.689770 3.437840 4.429940 2.748564 10 H 3.494447 3.023038 2.414615 3.937969 2.800001 11 C 4.898729 4.660164 4.367281 5.655966 3.919252 12 H 4.794567 4.786369 4.488619 5.851013 4.276961 13 H 5.424704 5.201959 5.096371 6.161555 4.203580 14 H 5.706350 5.368705 4.903887 6.318563 4.710731 15 C 3.457829 2.517602 2.829735 2.693646 1.518025 16 H 3.770149 2.739866 2.617650 2.957753 2.153329 17 H 4.294512 3.465755 3.795424 3.719692 2.164906 18 H 3.721333 2.775958 3.243927 2.508219 2.138686 19 O 2.554857 2.347062 3.319297 2.598832 1.484895 20 O 3.792551 3.543160 4.409577 3.807851 2.317209 21 O 2.513416 2.798438 2.995286 3.848357 2.461101 22 O 2.703739 3.290201 3.855532 4.154811 2.942731 23 H 3.625726 4.195176 4.664522 5.097323 3.732981 6 7 8 9 10 6 C 0.000000 7 H 1.093348 0.000000 8 C 1.524395 2.155557 0.000000 9 H 2.129487 2.486065 1.088919 0.000000 10 H 2.149140 3.054470 1.092277 1.754558 0.000000 11 C 2.538591 2.759402 1.522700 2.144257 2.158095 12 H 2.835536 3.156353 2.170434 3.058272 2.505033 13 H 2.775855 2.547417 2.165265 2.510478 3.067654 14 H 3.477292 3.742129 2.157244 2.455714 2.503952 15 C 2.542901 2.888922 2.939290 2.528376 3.208168 16 H 2.898483 3.453692 2.748168 2.213861 2.752124 17 H 2.719214 2.666519 3.050523 2.423716 3.623338 18 H 3.466705 3.768593 4.003162 3.599886 4.168472 19 O 2.451284 2.521006 3.814505 3.994380 4.204925 20 O 2.823560 2.361896 4.119020 4.120269 4.779442 21 O 1.420674 2.060972 2.322000 3.269328 2.573772 22 O 2.318426 2.471355 3.604311 4.415602 3.961552 23 H 2.806388 2.731450 3.910081 4.759574 4.373719 11 12 13 14 15 11 C 0.000000 12 H 1.087807 0.000000 13 H 1.091141 1.764484 0.000000 14 H 1.089526 1.764385 1.762942 0.000000 15 C 4.370228 5.022815 4.591882 4.925959 0.000000 16 H 4.207071 4.907024 4.617604 4.552703 1.088695 17 H 4.264344 5.050758 4.243657 4.804923 1.088579 18 H 5.450422 6.063751 5.658563 6.006061 1.089084 19 O 4.967263 5.236678 5.013230 5.879241 2.409649 20 O 5.071644 5.469810 4.842022 5.985889 2.767454 21 O 2.830156 2.552536 3.207481 3.825315 3.784231 22 O 4.037620 3.715182 4.134773 5.096605 4.387614 23 H 3.978937 3.528167 3.932569 5.044255 5.095873 16 17 18 19 20 16 H 0.000000 17 H 1.774718 0.000000 18 H 1.765687 1.767976 0.000000 19 O 3.362224 2.749534 2.544154 0.000000 20 O 3.815734 2.576936 2.961642 1.300202 0.000000 21 O 4.069692 4.106625 4.587363 3.076913 3.658257 22 O 4.948887 4.645870 4.989209 2.823356 3.314713 23 H 5.630781 5.211211 5.777883 3.624461 3.868774 21 22 23 21 O 0.000000 22 O 1.433115 0.000000 23 H 1.857829 0.962721 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 -0.956389 0.776273 2.050994 2 6 0 -1.047636 -0.272230 1.779942 3 1 0 -0.298836 -0.837906 2.333373 4 1 0 -2.034847 -0.633731 2.064046 5 6 0 -0.836667 -0.463518 0.293837 6 6 0 0.544619 0.014826 -0.187531 7 1 0 0.461235 0.252337 -1.251507 8 6 0 1.650397 -1.012476 0.026212 9 1 0 1.355153 -1.933382 -0.474294 10 1 0 1.733018 -1.238184 1.091717 11 6 0 2.996363 -0.554143 -0.518694 12 1 0 3.356133 0.329445 0.003954 13 1 0 2.922874 -0.314521 -1.580659 14 1 0 3.738067 -1.344003 -0.404398 15 6 0 -1.152475 -1.878639 -0.155718 16 1 0 -0.562288 -2.596024 0.411992 17 1 0 -0.950585 -2.009504 -1.217377 18 1 0 -2.206864 -2.083378 0.024414 19 8 0 -1.870554 0.416520 -0.307432 20 8 0 -1.871053 0.365746 -1.606642 21 8 0 0.998373 1.161017 0.518631 22 8 0 0.200105 2.285580 0.128829 23 1 0 0.860762 2.798750 -0.347639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6050710 1.0691481 0.8944640 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 619.0035474449 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 = 618.9874940990 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004729 -0.000529 0.001971 Ang= 0.59 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) = -537.180236941 A.U. after 16 cycles NFock= 16 Conv=0.65D-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 -0.000152141 -0.000133681 0.000292424 2 6 0.000516278 -0.000485835 0.000934032 3 1 -0.000242592 0.000214452 0.000281933 4 1 0.000051514 0.000016389 0.000212349 5 6 -0.003178877 0.002425199 -0.000516423 6 6 0.002953383 0.000298243 0.003024608 7 1 0.000160437 0.000063873 -0.000171430 8 6 0.000288914 -0.000815245 -0.001272409 9 1 0.000688487 0.000203584 0.000259753 10 1 -0.000031917 -0.000143737 0.000047099 11 6 0.000458497 -0.000532198 0.000264544 12 1 0.000160857 -0.000004710 -0.000088547 13 1 0.000053951 0.000002420 -0.000048962 14 1 0.000304983 0.000287053 -0.000161028 15 6 -0.000512715 -0.001108613 0.000121830 16 1 -0.000544668 0.000014059 -0.000118602 17 1 -0.000090262 -0.000278277 0.000056860 18 1 0.000007472 -0.000205849 -0.000133621 19 8 0.002215916 -0.002341546 -0.004903800 20 8 -0.001524516 0.001340140 0.003617712 21 8 -0.005217511 0.002078442 -0.002829880 22 8 0.005563078 -0.002153732 0.001420427 23 1 -0.001928568 0.001259567 -0.000288868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563078 RMS 0.001596841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004812546 RMS 0.000997974 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-03 DEPred=-2.06D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2208D-01 Trust test= 9.66D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00257 0.00310 0.00355 0.00359 Eigenvalues --- 0.00430 0.00533 0.01263 0.03464 0.03696 Eigenvalues --- 0.04132 0.04784 0.04843 0.05455 0.05540 Eigenvalues --- 0.05584 0.05652 0.05781 0.05791 0.06158 Eigenvalues --- 0.06942 0.07463 0.08318 0.12183 0.15705 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16185 0.16353 Eigenvalues --- 0.16623 0.16838 0.19852 0.21956 0.24316 Eigenvalues --- 0.25018 0.27574 0.28792 0.29157 0.29645 Eigenvalues --- 0.30680 0.32957 0.33918 0.33937 0.34012 Eigenvalues --- 0.34144 0.34233 0.34246 0.34254 0.34317 Eigenvalues --- 0.34339 0.34377 0.34532 0.35576 0.36706 Eigenvalues --- 0.40831 0.52188 0.59435 RFO step: Lambda=-5.32521222D-04 EMin= 2.31421768D-03 Quartic linear search produced a step of -0.02969. Iteration 1 RMS(Cart)= 0.02990175 RMS(Int)= 0.00047045 Iteration 2 RMS(Cart)= 0.00048281 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05377 -0.00007 0.00030 -0.00184 -0.00154 2.05223 R2 2.05883 -0.00014 0.00031 -0.00210 -0.00178 2.05704 R3 2.05797 0.00000 0.00033 -0.00178 -0.00145 2.05651 R4 2.85943 0.00162 0.00069 0.00150 0.00219 2.86162 R5 2.90826 0.00322 0.00083 0.00685 0.00769 2.91595 R6 2.86865 0.00172 0.00071 0.00179 0.00250 2.87115 R7 2.80604 -0.00056 0.00091 -0.00667 -0.00576 2.80029 R8 2.06613 0.00017 0.00025 -0.00089 -0.00064 2.06549 R9 2.88069 0.00194 0.00079 0.00223 0.00302 2.88371 R10 2.68468 -0.00041 0.00066 -0.00460 -0.00394 2.68075 R11 2.05776 -0.00048 0.00032 -0.00308 -0.00276 2.05500 R12 2.06411 0.00007 0.00032 -0.00152 -0.00120 2.06290 R13 2.87749 0.00080 0.00066 -0.00094 -0.00028 2.87721 R14 2.05566 0.00001 0.00033 -0.00178 -0.00145 2.05420 R15 2.06196 0.00004 0.00035 -0.00180 -0.00145 2.06051 R16 2.05891 -0.00002 0.00037 -0.00206 -0.00169 2.05722 R17 2.05733 -0.00037 0.00031 -0.00272 -0.00241 2.05493 R18 2.05712 -0.00004 0.00030 -0.00178 -0.00147 2.05564 R19 2.05807 0.00001 0.00033 -0.00176 -0.00144 2.05663 R20 2.45703 -0.00366 0.00101 -0.01121 -0.01019 2.44683 R21 2.70819 -0.00303 0.00138 -0.01540 -0.01402 2.69417 R22 1.81928 -0.00050 0.00067 -0.00460 -0.00392 1.81536 A1 1.89285 -0.00037 -0.00010 -0.00116 -0.00127 1.89159 A2 1.90847 -0.00030 -0.00014 -0.00141 -0.00155 1.90692 A3 1.93393 0.00035 0.00011 0.00157 0.00168 1.93561 A4 1.89459 -0.00032 -0.00012 -0.00138 -0.00150 1.89309 A5 1.91499 0.00048 0.00017 0.00221 0.00238 1.91736 A6 1.91840 0.00013 0.00007 0.00009 0.00017 1.91856 A7 1.97473 -0.00042 0.00016 -0.00340 -0.00323 1.97150 A8 1.96026 -0.00063 0.00001 -0.00530 -0.00528 1.95498 A9 1.79845 0.00043 -0.00018 0.00223 0.00206 1.80050 A10 1.96475 0.00101 0.00023 0.00526 0.00548 1.97023 A11 1.89026 -0.00007 -0.00016 0.00283 0.00266 1.89293 A12 1.86264 -0.00037 -0.00013 -0.00146 -0.00160 1.86104 A13 1.87911 -0.00036 -0.00007 -0.00450 -0.00455 1.87455 A14 1.97985 0.00148 0.00044 0.00884 0.00925 1.98910 A15 1.96271 -0.00049 -0.00005 0.00151 0.00138 1.96409 A16 1.91576 -0.00064 -0.00007 -0.00520 -0.00524 1.91052 A17 1.91007 -0.00011 -0.00023 -0.00691 -0.00713 1.90294 A18 1.81556 0.00009 -0.00004 0.00584 0.00576 1.82132 A19 1.88473 0.00031 -0.00003 0.00482 0.00480 1.88953 A20 1.90806 -0.00023 0.00008 -0.00167 -0.00158 1.90647 A21 1.96944 0.00048 0.00025 0.00128 0.00153 1.97098 A22 1.86933 0.00001 -0.00011 -0.00112 -0.00123 1.86810 A23 1.90682 -0.00047 -0.00009 -0.00233 -0.00243 1.90440 A24 1.92242 -0.00012 -0.00013 -0.00100 -0.00113 1.92129 A25 1.94432 0.00014 0.00009 0.00025 0.00034 1.94466 A26 1.93356 -0.00007 0.00013 -0.00138 -0.00125 1.93231 A27 1.92409 0.00061 0.00002 0.00388 0.00389 1.92799 A28 1.88758 -0.00010 -0.00005 -0.00091 -0.00096 1.88662 A29 1.88947 -0.00035 -0.00009 -0.00119 -0.00128 1.88819 A30 1.88300 -0.00026 -0.00011 -0.00077 -0.00088 1.88212 A31 1.92524 0.00029 0.00016 0.00101 0.00117 1.92640 A32 1.94154 0.00035 0.00019 0.00149 0.00168 1.94321 A33 1.90464 0.00018 0.00005 0.00026 0.00031 1.90495 A34 1.90584 -0.00022 -0.00009 0.00014 0.00005 1.90589 A35 1.89095 -0.00033 -0.00015 -0.00209 -0.00223 1.88871 A36 1.89469 -0.00029 -0.00018 -0.00094 -0.00112 1.89357 A37 1.96247 0.00481 0.00044 0.01623 0.01667 1.97914 A38 1.89651 0.00406 0.00023 0.01447 0.01470 1.91121 A39 1.74228 0.00412 0.00012 0.02425 0.02436 1.76664 D1 1.03772 -0.00010 -0.00024 0.00843 0.00818 1.04590 D2 -2.99741 0.00040 0.00022 0.00815 0.00838 -2.98903 D3 -0.99941 -0.00007 -0.00002 0.00535 0.00533 -0.99408 D4 -1.05195 -0.00017 -0.00030 0.00746 0.00716 -1.04479 D5 1.19610 0.00032 0.00017 0.00719 0.00736 1.20347 D6 -3.08908 -0.00015 -0.00007 0.00439 0.00431 -3.08477 D7 -3.13411 -0.00015 -0.00030 0.00774 0.00744 -3.12667 D8 -0.88605 0.00034 0.00017 0.00747 0.00764 -0.87841 D9 1.11195 -0.00013 -0.00008 0.00467 0.00459 1.11654 D10 -2.71705 -0.00011 0.00005 -0.03105 -0.03100 -2.74805 D11 1.44278 0.00001 -0.00010 -0.02697 -0.02706 1.41573 D12 -0.61159 -0.00079 -0.00032 -0.04172 -0.04205 -0.65364 D13 1.32039 0.00024 -0.00031 -0.02532 -0.02562 1.29477 D14 -0.80296 0.00036 -0.00045 -0.02124 -0.02167 -0.82464 D15 -2.85733 -0.00044 -0.00068 -0.03599 -0.03667 -2.89400 D16 -0.73482 0.00014 -0.00018 -0.02846 -0.02865 -0.76347 D17 -2.85818 0.00026 -0.00033 -0.02438 -0.02470 -2.88288 D18 1.37063 -0.00054 -0.00055 -0.03913 -0.03969 1.33094 D19 -0.97756 0.00025 -0.00032 0.02223 0.02192 -0.95564 D20 -3.09521 0.00010 -0.00045 0.02037 0.01993 -3.07529 D21 1.09792 0.00013 -0.00038 0.02045 0.02007 1.11800 D22 1.27570 0.00000 0.00011 0.01748 0.01758 1.29329 D23 -0.84196 -0.00015 -0.00002 0.01561 0.01559 -0.82636 D24 -2.93200 -0.00012 0.00005 0.01569 0.01574 -2.91626 D25 -2.93602 0.00025 -0.00004 0.02301 0.02296 -2.91306 D26 1.22950 0.00011 -0.00017 0.02114 0.02097 1.25048 D27 -0.86054 0.00013 -0.00010 0.02122 0.02112 -0.83942 D28 -3.11519 0.00017 0.00025 0.01067 0.01092 -3.10428 D29 1.07177 0.00046 0.00023 0.01212 0.01234 1.08411 D30 -1.04766 -0.00049 0.00012 0.00512 0.00524 -1.04242 D31 0.98113 0.00003 -0.00005 0.01549 0.01541 0.99655 D32 -1.04698 -0.00003 0.00005 0.01506 0.01508 -1.03190 D33 3.09053 -0.00004 -0.00003 0.01668 0.01663 3.10716 D34 -1.12161 -0.00005 -0.00021 0.01902 0.01881 -1.10280 D35 3.13346 -0.00010 -0.00011 0.01859 0.01848 -3.13124 D36 0.98778 -0.00011 -0.00018 0.02021 0.02003 1.00782 D37 3.11924 0.00034 0.00011 0.02634 0.02647 -3.13747 D38 1.09113 0.00028 0.00021 0.02591 0.02614 1.11727 D39 -1.05455 0.00027 0.00014 0.02753 0.02769 -1.02686 D40 -1.22936 0.00091 0.00046 0.01437 0.01483 -1.21453 D41 0.85819 0.00007 0.00018 0.00501 0.00520 0.86339 D42 2.90447 -0.00068 -0.00002 -0.00113 -0.00116 2.90332 D43 1.10971 -0.00019 0.00011 -0.00546 -0.00535 1.10436 D44 -0.99235 -0.00011 0.00002 -0.00355 -0.00352 -0.99587 D45 -3.07539 -0.00014 0.00007 -0.00420 -0.00413 -3.07952 D46 -3.07672 0.00019 0.00017 -0.00013 0.00004 -3.07668 D47 1.10440 0.00027 0.00009 0.00178 0.00186 1.10626 D48 -0.97864 0.00025 0.00013 0.00112 0.00125 -0.97738 D49 -1.02794 -0.00015 -0.00008 -0.00347 -0.00355 -1.03149 D50 -3.13001 -0.00007 -0.00017 -0.00156 -0.00172 -3.13173 D51 1.07014 -0.00009 -0.00012 -0.00221 -0.00233 1.06781 D52 -1.95352 0.00024 -0.00223 0.05699 0.05477 -1.89875 Item Value Threshold Converged? Maximum Force 0.004813 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.157056 0.001800 NO RMS Displacement 0.029868 0.001200 NO Predicted change in Energy=-2.737688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.938145 0.723156 2.083000 2 6 0 -1.031957 -0.317199 1.785937 3 1 0 -0.281078 -0.895946 2.320871 4 1 0 -2.016478 -0.684084 2.069531 5 6 0 -0.833690 -0.472674 0.292741 6 6 0 0.552865 0.008502 -0.183654 7 1 0 0.469612 0.243097 -1.247940 8 6 0 1.668717 -1.010979 0.026563 9 1 0 1.393663 -1.928329 -0.488584 10 1 0 1.741545 -1.250420 1.089129 11 6 0 3.016395 -0.531277 -0.494798 12 1 0 3.358795 0.349960 0.041704 13 1 0 2.952812 -0.279593 -1.553822 14 1 0 3.767648 -1.311013 -0.381876 15 6 0 -1.167507 -1.876503 -0.182919 16 1 0 -0.596751 -2.612259 0.378672 17 1 0 -0.958248 -1.995197 -1.243783 18 1 0 -2.225895 -2.067583 -0.016331 19 8 0 -1.864101 0.425314 -0.279751 20 8 0 -1.897875 0.409884 -1.574025 21 8 0 0.995932 1.163149 0.511242 22 8 0 0.198399 2.282341 0.131832 23 1 0 0.823437 2.787447 -0.394507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085995 0.000000 3 H 1.763465 1.088541 0.000000 4 H 1.772937 1.088261 1.766258 0.000000 5 C 2.155445 1.514304 2.144260 2.144916 0.000000 6 C 2.805630 2.548928 2.790364 3.486839 1.543055 7 H 3.647930 3.431187 3.820650 4.248049 2.141173 8 C 3.745915 3.297024 3.013102 4.226256 2.573454 9 H 4.368151 3.694972 3.429812 4.440851 2.773176 10 H 3.473258 3.008115 2.394545 3.924877 2.805523 11 C 4.884366 4.651531 4.351357 5.650570 3.930243 12 H 4.771777 4.771389 4.471639 5.837370 4.279798 13 H 5.419550 5.199402 5.084405 6.163289 4.217187 14 H 5.688404 5.359411 4.885622 6.313362 4.725487 15 C 3.456185 2.515193 2.831291 2.686288 1.519349 16 H 3.761153 2.727104 2.611037 2.931294 2.154379 17 H 4.296199 3.464146 3.791262 3.717111 2.166679 18 H 3.722057 2.781637 3.258460 2.511722 2.139508 19 O 2.555131 2.347521 3.318873 2.602519 1.481849 20 O 3.793818 3.545111 4.414685 3.806092 2.322976 21 O 2.530745 2.815779 3.024134 3.862014 2.463975 22 O 2.744056 3.317747 3.888868 4.178520 2.946388 23 H 3.674576 4.223227 4.707506 5.117434 3.721124 6 7 8 9 10 6 C 0.000000 7 H 1.093010 0.000000 8 C 1.525993 2.152886 0.000000 9 H 2.133363 2.479029 1.087457 0.000000 10 H 2.148911 3.051278 1.091641 1.752073 0.000000 11 C 2.541092 2.766403 1.522553 2.141273 2.156672 12 H 2.835599 3.165751 2.169965 3.055086 2.504758 13 H 2.778507 2.555983 2.163664 2.506792 3.065103 14 H 3.480695 3.747315 2.159249 2.455253 2.504520 15 C 2.552043 2.882209 2.972739 2.579866 3.236150 16 H 2.916541 3.454859 2.796501 2.276322 2.797674 17 H 2.724361 2.654949 3.079514 2.471089 3.645003 18 H 3.472699 3.757906 4.035623 3.652892 4.198854 19 O 2.454526 2.533142 3.825908 4.024460 4.205068 20 O 2.846115 2.395651 4.159485 4.180867 4.805661 21 O 1.418590 2.053833 2.326882 3.273389 2.591371 22 O 2.322826 2.477063 3.608167 4.420782 3.972168 23 H 2.800036 2.706890 3.914056 4.751058 4.398689 11 12 13 14 15 11 C 0.000000 12 H 1.087038 0.000000 13 H 1.090376 1.762630 0.000000 14 H 1.088632 1.762218 1.761034 0.000000 15 C 4.405898 5.049257 4.626718 4.971430 0.000000 16 H 4.260077 4.953244 4.666396 4.617320 1.087420 17 H 4.301375 5.078296 4.282032 4.852327 1.087800 18 H 5.483683 6.085774 5.690324 6.052155 1.088324 19 O 4.978007 5.233322 5.032177 5.894223 2.406861 20 O 5.118650 5.499705 4.899485 6.039939 2.774200 21 O 2.822316 2.542609 3.189885 3.821196 3.794972 22 O 4.031156 3.705445 4.122102 5.090739 4.388707 23 H 3.979077 3.543961 3.909601 5.046375 5.075535 16 17 18 19 20 16 H 0.000000 17 H 1.773078 0.000000 18 H 1.762615 1.766014 0.000000 19 O 3.356567 2.758405 2.532749 0.000000 20 O 3.826134 2.603147 2.944801 1.294807 0.000000 21 O 4.099745 4.107807 4.593053 3.057754 3.645527 22 O 4.964906 4.639771 4.982067 2.805683 3.287918 23 H 5.636626 5.173910 5.745673 3.579902 3.801264 21 22 23 21 O 0.000000 22 O 1.425694 0.000000 23 H 1.867747 0.960645 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 -0.933226 0.680622 2.094626 2 6 0 -1.028733 -0.353532 1.777155 3 1 0 -0.276577 -0.943339 2.298032 4 1 0 -2.012613 -0.725358 2.056508 5 6 0 -0.835322 -0.479296 0.280529 6 6 0 0.550061 0.010380 -0.190587 7 1 0 0.463597 0.266232 -1.249706 8 6 0 1.665837 -1.013829 -0.004323 9 1 0 1.388486 -1.920530 -0.536800 10 1 0 1.741867 -1.274485 1.053013 11 6 0 3.012200 -0.524703 -0.520301 12 1 0 3.356938 0.345422 0.032591 13 1 0 2.945435 -0.251884 -1.573881 14 1 0 3.763243 -1.307033 -0.425363 15 6 0 -1.171662 -1.873129 -0.221993 16 1 0 -0.599657 -2.620326 0.322975 17 1 0 -0.965859 -1.970757 -1.285677 18 1 0 -2.229654 -2.066799 -0.055878 19 8 0 -1.866897 0.430621 -0.270633 20 8 0 -1.904792 0.441057 -1.564844 21 8 0 0.996167 1.150632 0.525803 22 8 0 0.198242 2.277701 0.171357 23 1 0 0.821970 2.792802 -0.346785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6131213 1.0644694 0.8876690 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 618.6396934940 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 = 618.6236278635 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015716 -0.002519 -0.000568 Ang= -1.83 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) = -537.180456971 A.U. after 16 cycles NFock= 16 Conv=0.37D-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 -0.000005810 0.000572975 0.000227456 2 6 0.000111446 0.000074636 0.000151902 3 1 0.000257968 -0.000223493 0.000249965 4 1 -0.000468069 -0.000106938 0.000293122 5 6 -0.000802055 0.000647043 -0.000294211 6 6 0.000117917 0.000364847 -0.000373305 7 1 -0.000228944 -0.000151946 -0.001054377 8 6 -0.000503573 0.000158185 0.000553702 9 1 -0.000568536 -0.000620272 -0.000282138 10 1 0.000161657 -0.000242489 0.000461014 11 6 0.000045616 0.000092247 -0.000012913 12 1 0.000211700 0.000384280 0.000188492 13 1 0.000082501 0.000172462 -0.000606491 14 1 0.000326073 -0.000420496 0.000025154 15 6 0.000763703 -0.000159837 -0.000338417 16 1 0.000483603 -0.000471330 0.000215552 17 1 0.000060100 -0.000242447 -0.000542497 18 1 -0.000456831 -0.000061265 0.000035432 19 8 0.000111784 0.000097449 0.001049001 20 8 0.000343268 -0.000193779 -0.000707605 21 8 -0.000933082 0.001208727 0.000222041 22 8 -0.000304675 -0.001661301 0.001669501 23 1 0.001194239 0.000782742 -0.001130381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669501 RMS 0.000552309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808597 RMS 0.000435062 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.20D-04 DEPred=-2.74D-04 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 7.0985D-01 4.4927D-01 Trust test= 8.04D-01 RLast= 1.50D-01 DXMaxT set to 4.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00281 0.00310 0.00354 0.00373 Eigenvalues --- 0.00430 0.00491 0.01264 0.03470 0.03624 Eigenvalues --- 0.04007 0.04788 0.05022 0.05455 0.05525 Eigenvalues --- 0.05567 0.05638 0.05775 0.05778 0.06158 Eigenvalues --- 0.07072 0.07524 0.08356 0.12258 0.14819 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16053 0.16369 Eigenvalues --- 0.16777 0.17579 0.20338 0.21948 0.22983 Eigenvalues --- 0.25959 0.27894 0.28936 0.29176 0.29439 Eigenvalues --- 0.29916 0.33365 0.33924 0.33990 0.34033 Eigenvalues --- 0.34141 0.34236 0.34254 0.34291 0.34316 Eigenvalues --- 0.34341 0.34389 0.34528 0.36074 0.36517 Eigenvalues --- 0.41052 0.53893 0.60076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.27643873D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84657 0.15343 Iteration 1 RMS(Cart)= 0.02874153 RMS(Int)= 0.00034415 Iteration 2 RMS(Cart)= 0.00050149 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05223 0.00061 0.00024 0.00076 0.00100 2.05323 R2 2.05704 0.00042 0.00027 0.00020 0.00048 2.05752 R3 2.05651 0.00054 0.00022 0.00062 0.00084 2.05736 R4 2.86162 0.00096 -0.00034 0.00345 0.00311 2.86473 R5 2.91595 -0.00023 -0.00118 0.00234 0.00116 2.91711 R6 2.87115 0.00087 -0.00038 0.00338 0.00299 2.87415 R7 2.80029 -0.00051 0.00088 -0.00394 -0.00306 2.79723 R8 2.06549 0.00101 0.00010 0.00217 0.00226 2.06775 R9 2.88371 0.00019 -0.00046 0.00164 0.00117 2.88488 R10 2.68075 0.00063 0.00060 -0.00052 0.00008 2.68083 R11 2.05500 0.00080 0.00042 0.00072 0.00114 2.05614 R12 2.06290 0.00051 0.00018 0.00068 0.00087 2.06377 R13 2.87721 0.00080 0.00004 0.00204 0.00208 2.87929 R14 2.05420 0.00047 0.00022 0.00046 0.00068 2.05488 R15 2.06051 0.00062 0.00022 0.00085 0.00107 2.06158 R16 2.05722 0.00053 0.00026 0.00050 0.00076 2.05798 R17 2.05493 0.00068 0.00037 0.00058 0.00095 2.05588 R18 2.05564 0.00057 0.00023 0.00069 0.00091 2.05656 R19 2.05663 0.00046 0.00022 0.00044 0.00067 2.05730 R20 2.44683 0.00070 0.00156 -0.00359 -0.00202 2.44481 R21 2.69417 -0.00133 0.00215 -0.00921 -0.00706 2.68711 R22 1.81536 0.00181 0.00060 0.00108 0.00168 1.81703 A1 1.89159 -0.00004 0.00019 -0.00075 -0.00056 1.89103 A2 1.90692 -0.00015 0.00024 -0.00149 -0.00126 1.90566 A3 1.93561 0.00005 -0.00026 0.00087 0.00061 1.93621 A4 1.89309 -0.00011 0.00023 -0.00104 -0.00081 1.89228 A5 1.91736 0.00003 -0.00036 0.00116 0.00080 1.91816 A6 1.91856 0.00021 -0.00003 0.00117 0.00115 1.91971 A7 1.97150 0.00035 0.00050 -0.00056 -0.00007 1.97143 A8 1.95498 0.00046 0.00081 0.00021 0.00101 1.95599 A9 1.80050 -0.00024 -0.00032 0.00250 0.00218 1.80269 A10 1.97023 -0.00098 -0.00084 -0.00463 -0.00547 1.96476 A11 1.89293 0.00009 -0.00041 0.00104 0.00064 1.89356 A12 1.86104 0.00039 0.00024 0.00240 0.00264 1.86369 A13 1.87455 0.00018 0.00070 -0.00247 -0.00179 1.87276 A14 1.98910 -0.00117 -0.00142 -0.00315 -0.00458 1.98452 A15 1.96409 0.00035 -0.00021 0.00208 0.00189 1.96598 A16 1.91052 0.00022 0.00080 -0.00298 -0.00220 1.90832 A17 1.90294 0.00010 0.00109 0.00332 0.00442 1.90736 A18 1.82132 0.00037 -0.00088 0.00348 0.00261 1.82392 A19 1.88953 -0.00037 -0.00074 -0.00158 -0.00231 1.88722 A20 1.90647 0.00014 0.00024 0.00143 0.00168 1.90815 A21 1.97098 0.00020 -0.00024 0.00161 0.00138 1.97235 A22 1.86810 -0.00001 0.00019 -0.00139 -0.00120 1.86690 A23 1.90440 0.00014 0.00037 -0.00067 -0.00029 1.90411 A24 1.92129 -0.00011 0.00017 0.00038 0.00055 1.92184 A25 1.94466 0.00010 -0.00005 0.00077 0.00072 1.94538 A26 1.93231 0.00016 0.00019 0.00034 0.00053 1.93284 A27 1.92799 -0.00011 -0.00060 0.00091 0.00032 1.92830 A28 1.88662 -0.00011 0.00015 -0.00069 -0.00054 1.88607 A29 1.88819 0.00000 0.00020 -0.00058 -0.00039 1.88780 A30 1.88212 -0.00005 0.00014 -0.00085 -0.00071 1.88140 A31 1.92640 -0.00001 -0.00018 0.00038 0.00020 1.92660 A32 1.94321 0.00025 -0.00026 0.00183 0.00157 1.94478 A33 1.90495 -0.00004 -0.00005 0.00008 0.00004 1.90499 A34 1.90589 -0.00016 -0.00001 -0.00111 -0.00111 1.90478 A35 1.88871 0.00006 0.00034 -0.00035 -0.00001 1.88871 A36 1.89357 -0.00010 0.00017 -0.00091 -0.00074 1.89283 A37 1.97914 -0.00096 -0.00256 0.00372 0.00116 1.98030 A38 1.91121 0.00077 -0.00226 0.00873 0.00648 1.91769 A39 1.76664 -0.00019 -0.00374 0.00924 0.00550 1.77215 D1 1.04590 0.00027 -0.00125 0.00583 0.00457 1.05047 D2 -2.98903 -0.00040 -0.00129 -0.00089 -0.00218 -2.99121 D3 -0.99408 0.00013 -0.00082 0.00337 0.00255 -0.99152 D4 -1.04479 0.00027 -0.00110 0.00546 0.00436 -1.04043 D5 1.20347 -0.00039 -0.00113 -0.00125 -0.00239 1.20108 D6 -3.08477 0.00014 -0.00066 0.00300 0.00234 -3.08243 D7 -3.12667 0.00025 -0.00114 0.00530 0.00416 -3.12251 D8 -0.87841 -0.00041 -0.00117 -0.00142 -0.00259 -0.88100 D9 1.11654 0.00012 -0.00070 0.00284 0.00214 1.11868 D10 -2.74805 -0.00010 0.00476 0.02416 0.02892 -2.71913 D11 1.41573 0.00025 0.00415 0.03171 0.03586 1.45159 D12 -0.65364 0.00035 0.00645 0.02789 0.03435 -0.61929 D13 1.29477 -0.00019 0.00393 0.02840 0.03233 1.32711 D14 -0.82464 0.00016 0.00333 0.03596 0.03927 -0.78536 D15 -2.89400 0.00026 0.00563 0.03214 0.03776 -2.85624 D16 -0.76347 -0.00014 0.00440 0.02753 0.03193 -0.73154 D17 -2.88288 0.00021 0.00379 0.03508 0.03887 -2.84401 D18 1.33094 0.00031 0.00609 0.03127 0.03736 1.36830 D19 -0.95564 -0.00002 -0.00336 0.00513 0.00177 -0.95387 D20 -3.07529 0.00003 -0.00306 0.00504 0.00198 -3.07330 D21 1.11800 0.00002 -0.00308 0.00498 0.00190 1.11990 D22 1.29329 0.00002 -0.00270 0.00056 -0.00214 1.29115 D23 -0.82636 0.00007 -0.00239 0.00047 -0.00192 -0.82828 D24 -2.91626 0.00006 -0.00242 0.00041 -0.00200 -2.91826 D25 -2.91306 -0.00018 -0.00352 0.00073 -0.00280 -2.91585 D26 1.25048 -0.00013 -0.00322 0.00064 -0.00258 1.24790 D27 -0.83942 -0.00014 -0.00324 0.00058 -0.00266 -0.84208 D28 -3.10428 -0.00016 -0.00168 -0.01424 -0.01592 -3.12020 D29 1.08411 -0.00048 -0.00189 -0.01538 -0.01728 1.06683 D30 -1.04242 0.00042 -0.00080 -0.01183 -0.01263 -1.05506 D31 0.99655 -0.00028 -0.00236 -0.02069 -0.02305 0.97350 D32 -1.03190 -0.00013 -0.00231 -0.01894 -0.02125 -1.05315 D33 3.10716 -0.00023 -0.00255 -0.02159 -0.02413 3.08303 D34 -1.10280 0.00012 -0.00289 -0.01326 -0.01615 -1.11895 D35 -3.13124 0.00027 -0.00284 -0.01151 -0.01435 3.13759 D36 1.00782 0.00017 -0.00307 -0.01416 -0.01724 0.99058 D37 -3.13747 -0.00028 -0.00406 -0.01755 -0.02161 3.12410 D38 1.11727 -0.00014 -0.00401 -0.01580 -0.01981 1.09746 D39 -1.02686 -0.00023 -0.00425 -0.01845 -0.02270 -1.04956 D40 -1.21453 -0.00052 -0.00227 0.00118 -0.00109 -1.21562 D41 0.86339 -0.00001 -0.00080 0.00161 0.00081 0.86420 D42 2.90332 0.00047 0.00018 0.00150 0.00168 2.90500 D43 1.10436 0.00019 0.00082 0.00322 0.00404 1.10840 D44 -0.99587 0.00014 0.00054 0.00335 0.00389 -0.99198 D45 -3.07952 0.00018 0.00063 0.00361 0.00424 -3.07528 D46 -3.07668 -0.00005 -0.00001 0.00181 0.00181 -3.07488 D47 1.10626 -0.00010 -0.00029 0.00195 0.00166 1.10793 D48 -0.97738 -0.00006 -0.00019 0.00220 0.00201 -0.97537 D49 -1.03149 -0.00005 0.00054 -0.00005 0.00050 -1.03099 D50 -3.13173 -0.00009 0.00026 0.00009 0.00035 -3.13138 D51 1.06781 -0.00006 0.00036 0.00034 0.00070 1.06851 D52 -1.89875 0.00034 -0.00840 0.07789 0.06948 -1.82927 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.118332 0.001800 NO RMS Displacement 0.028802 0.001200 NO Predicted change in Energy=-7.486905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.977278 0.745723 2.070862 2 6 0 -1.053721 -0.299247 1.783245 3 1 0 -0.301883 -0.862197 2.333969 4 1 0 -2.036910 -0.675682 2.060588 5 6 0 -0.835647 -0.468166 0.292602 6 6 0 0.552939 0.020688 -0.171908 7 1 0 0.471039 0.271948 -1.233723 8 6 0 1.662266 -1.010481 0.019486 9 1 0 1.369778 -1.922278 -0.497189 10 1 0 1.746607 -1.258097 1.079797 11 6 0 3.009097 -0.543009 -0.518136 12 1 0 3.370515 0.330506 0.019246 13 1 0 2.934086 -0.282928 -1.574963 14 1 0 3.752820 -1.332670 -0.421664 15 6 0 -1.142270 -1.883215 -0.173079 16 1 0 -0.567961 -2.604883 0.403931 17 1 0 -0.917226 -2.011457 -1.230090 18 1 0 -2.200180 -2.088614 -0.018638 19 8 0 -1.866555 0.410832 -0.303778 20 8 0 -1.871208 0.395121 -1.597411 21 8 0 0.999161 1.159962 0.546052 22 8 0 0.212967 2.291440 0.194451 23 1 0 0.817660 2.776498 -0.374417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086522 0.000000 3 H 1.763743 1.088793 0.000000 4 H 1.772940 1.088707 1.766307 0.000000 5 C 2.157729 1.515950 2.146473 2.147526 0.000000 6 C 2.810206 2.550752 2.790991 3.489454 1.543671 7 H 3.639006 3.428302 3.822581 4.247387 2.141230 8 C 3.776188 3.315612 3.039195 4.238171 2.570656 9 H 4.384266 3.702426 3.454516 4.438665 2.757193 10 H 3.523784 3.042379 2.434337 3.951728 2.812775 11 C 4.924930 4.675710 4.381664 5.668299 3.930007 12 H 4.825437 4.804388 4.501888 5.866834 4.290035 13 H 5.445084 5.213486 5.107524 6.171085 4.211057 14 H 5.736396 5.388174 4.924985 6.333576 4.723513 15 C 3.460319 2.518729 2.834435 2.692171 1.520934 16 H 3.764673 2.730280 2.613963 2.936689 2.156296 17 H 4.301387 3.468498 3.794992 3.723782 2.169561 18 H 3.727595 2.786213 3.262268 2.519170 2.141185 19 O 2.557710 2.349591 3.320619 2.607635 1.480229 20 O 3.791867 3.546726 4.415810 3.815105 2.321594 21 O 2.530405 2.806111 2.996413 3.857607 2.466081 22 O 2.706815 3.292480 3.845522 4.165120 2.953752 23 H 3.650375 4.197354 4.672134 5.098565 3.702186 6 7 8 9 10 6 C 0.000000 7 H 1.094208 0.000000 8 C 1.526614 2.152715 0.000000 9 H 2.132639 2.482910 1.088060 0.000000 10 H 2.151023 3.052947 1.092101 1.752148 0.000000 11 C 2.543687 2.760065 1.523654 2.142472 2.158384 12 H 2.840997 3.159165 2.171718 3.056908 2.507091 13 H 2.780397 2.547731 2.165439 2.509207 3.067379 14 H 3.483274 3.742236 2.160748 2.456060 2.506958 15 C 2.549231 2.893520 2.943496 2.533172 3.210308 16 H 2.912324 3.469523 2.768362 2.243390 2.761857 17 H 2.722269 2.672309 3.035980 2.403224 3.605431 18 H 3.471644 3.766179 4.010277 3.605729 4.180125 19 O 2.454293 2.519610 3.818012 3.994329 4.213614 20 O 2.837031 2.373513 4.132253 4.133378 4.794701 21 O 1.418635 2.057931 2.329765 3.275043 2.586613 22 O 2.325105 2.486891 3.610231 4.424025 3.966750 23 H 2.775891 2.670453 3.899966 4.732695 4.388124 11 12 13 14 15 11 C 0.000000 12 H 1.087397 0.000000 13 H 1.090941 1.763030 0.000000 14 H 1.089034 1.762587 1.761358 0.000000 15 C 4.375964 5.030187 4.598138 4.932220 0.000000 16 H 4.230469 4.927077 4.644548 4.579222 1.087923 17 H 4.251968 5.042852 4.235487 4.787863 1.088284 18 H 5.456644 6.073403 5.660684 6.014324 1.088676 19 O 4.972700 5.247638 5.014317 5.884817 2.409216 20 O 5.085499 5.485747 4.852948 5.999778 2.784041 21 O 2.841206 2.566874 3.213188 3.838272 3.789960 22 O 4.044778 3.721031 4.142788 5.103365 4.404486 23 H 3.980224 3.557375 3.909048 5.050016 5.059129 16 17 18 19 20 16 H 0.000000 17 H 1.773179 0.000000 18 H 1.763303 1.766222 0.000000 19 O 3.358830 2.761660 2.537685 0.000000 20 O 3.834559 2.614694 2.961366 1.293736 0.000000 21 O 4.080456 4.109150 4.594334 3.081515 3.663118 22 O 4.962632 4.671357 5.005354 2.847689 3.339249 23 H 5.611152 5.163963 5.736136 3.578600 3.794296 21 22 23 21 O 0.000000 22 O 1.421959 0.000000 23 H 1.869063 0.961533 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 -0.980468 0.782587 2.048908 2 6 0 -1.058637 -0.267124 1.779601 3 1 0 -0.307478 -0.821546 2.339820 4 1 0 -2.042310 -0.637126 2.063798 5 6 0 -0.841359 -0.462376 0.292062 6 6 0 0.547819 0.016129 -0.181370 7 1 0 0.465930 0.248944 -1.247382 8 6 0 1.655612 -1.013271 0.027629 9 1 0 1.361523 -1.933490 -0.472954 10 1 0 1.739947 -1.242471 1.092073 11 6 0 3.002975 -0.557355 -0.518517 12 1 0 3.365941 0.324843 0.003416 13 1 0 2.927990 -0.315645 -1.579698 14 1 0 3.745505 -1.346370 -0.408520 15 6 0 -1.150345 -1.884859 -0.148745 16 1 0 -0.576951 -2.597240 0.440584 17 1 0 -0.925879 -2.031884 -1.203431 18 1 0 -2.208518 -2.085882 0.009608 19 8 0 -1.871113 0.407683 -0.319231 20 8 0 -1.876254 0.369401 -1.612390 21 8 0 0.996066 1.167064 0.516446 22 8 0 0.211505 2.293458 0.145407 23 1 0 0.816747 2.767568 -0.432042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5980718 1.0646382 0.8904474 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 618.3244729208 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 = 618.3083957820 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016611 0.003238 0.000448 Ang= 1.94 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) = -537.180491276 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 0.000003434 0.000213954 0.000017259 2 6 -0.000124545 0.000033067 -0.000313154 3 1 0.000309254 -0.000127269 -0.000031565 4 1 -0.000282527 -0.000098169 0.000028695 5 6 0.000269280 -0.000133234 0.000024947 6 6 -0.000062334 -0.000363913 -0.000403835 7 1 -0.000034917 -0.000047158 -0.000259592 8 6 0.000286973 0.000392128 0.000009269 9 1 -0.000049203 -0.000025432 -0.000088110 10 1 -0.000010771 0.000001426 0.000287971 11 6 -0.000249189 0.000195661 0.000109337 12 1 0.000094699 0.000291498 0.000175514 13 1 -0.000010708 0.000032787 -0.000262996 14 1 0.000133224 -0.000225965 0.000066044 15 6 -0.000365989 0.000130230 0.000000286 16 1 0.000117153 -0.000112145 0.000124128 17 1 -0.000081514 0.000016446 -0.000270854 18 1 -0.000310811 -0.000023008 0.000040279 19 8 -0.000352811 0.000561507 0.002229595 20 8 0.000302045 -0.000364312 -0.001808048 21 8 0.001024303 -0.000148501 0.000439446 22 8 -0.001360712 -0.000581805 0.000608203 23 1 0.000755664 0.000382210 -0.000722818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229595 RMS 0.000479660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812201 RMS 0.000343989 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.43D-05 DEPred=-7.49D-05 R= 4.58D-01 Trust test= 4.58D-01 RLast= 1.45D-01 DXMaxT set to 4.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00249 0.00309 0.00330 0.00361 0.00369 Eigenvalues --- 0.00403 0.00441 0.01286 0.03471 0.03841 Eigenvalues --- 0.04294 0.04808 0.05041 0.05449 0.05521 Eigenvalues --- 0.05562 0.05633 0.05765 0.05775 0.06265 Eigenvalues --- 0.07037 0.07462 0.08367 0.12245 0.15115 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16031 0.16162 0.16365 Eigenvalues --- 0.16767 0.17586 0.21654 0.21976 0.25487 Eigenvalues --- 0.26272 0.28061 0.28937 0.29278 0.29326 Eigenvalues --- 0.30632 0.33509 0.33926 0.33978 0.34120 Eigenvalues --- 0.34129 0.34241 0.34255 0.34301 0.34330 Eigenvalues --- 0.34358 0.34503 0.34544 0.35070 0.36507 Eigenvalues --- 0.40912 0.53097 0.62268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.42405500D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66025 0.32565 0.01409 Iteration 1 RMS(Cart)= 0.01979590 RMS(Int)= 0.00024649 Iteration 2 RMS(Cart)= 0.00026026 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05323 0.00021 -0.00032 0.00098 0.00066 2.05389 R2 2.05752 0.00026 -0.00014 0.00074 0.00060 2.05812 R3 2.05736 0.00030 -0.00027 0.00103 0.00076 2.05812 R4 2.86473 -0.00028 -0.00109 0.00133 0.00024 2.86497 R5 2.91711 0.00045 -0.00050 0.00155 0.00105 2.91816 R6 2.87415 0.00015 -0.00105 0.00212 0.00107 2.87522 R7 2.79723 -0.00002 0.00112 -0.00206 -0.00094 2.79629 R8 2.06775 0.00024 -0.00076 0.00185 0.00109 2.06884 R9 2.88488 -0.00027 -0.00044 0.00007 -0.00037 2.88451 R10 2.68083 0.00002 0.00003 0.00003 0.00005 2.68089 R11 2.05614 0.00008 -0.00035 0.00084 0.00050 2.05663 R12 2.06377 0.00028 -0.00028 0.00102 0.00074 2.06451 R13 2.87929 0.00003 -0.00070 0.00132 0.00061 2.87990 R14 2.05488 0.00035 -0.00021 0.00102 0.00081 2.05569 R15 2.06158 0.00026 -0.00034 0.00111 0.00077 2.06235 R16 2.05798 0.00026 -0.00023 0.00091 0.00068 2.05865 R17 2.05588 0.00020 -0.00029 0.00094 0.00065 2.05653 R18 2.05656 0.00024 -0.00029 0.00098 0.00070 2.05725 R19 2.05730 0.00031 -0.00021 0.00094 0.00073 2.05803 R20 2.44481 0.00181 0.00083 0.00040 0.00123 2.44604 R21 2.68711 0.00021 0.00260 -0.00425 -0.00165 2.68546 R22 1.81703 0.00110 -0.00051 0.00227 0.00176 1.81879 A1 1.89103 0.00010 0.00021 -0.00015 0.00005 1.89108 A2 1.90566 0.00003 0.00045 -0.00054 -0.00009 1.90557 A3 1.93621 -0.00001 -0.00023 0.00029 0.00006 1.93627 A4 1.89228 0.00015 0.00030 0.00015 0.00045 1.89273 A5 1.91816 -0.00026 -0.00031 -0.00058 -0.00088 1.91728 A6 1.91971 -0.00001 -0.00039 0.00081 0.00042 1.92013 A7 1.97143 -0.00025 0.00007 -0.00039 -0.00032 1.97111 A8 1.95599 -0.00014 -0.00027 0.00085 0.00058 1.95657 A9 1.80269 0.00014 -0.00077 0.00051 -0.00026 1.80243 A10 1.96476 0.00058 0.00178 -0.00045 0.00133 1.96609 A11 1.89356 -0.00016 -0.00025 -0.00084 -0.00109 1.89247 A12 1.86369 -0.00022 -0.00087 0.00038 -0.00049 1.86319 A13 1.87276 -0.00032 0.00067 -0.00098 -0.00030 1.87246 A14 1.98452 0.00116 0.00142 0.00053 0.00195 1.98647 A15 1.96598 -0.00036 -0.00066 -0.00090 -0.00156 1.96442 A16 1.90832 -0.00009 0.00082 0.00010 0.00093 1.90925 A17 1.90736 0.00028 -0.00140 0.00265 0.00125 1.90861 A18 1.82392 -0.00068 -0.00097 -0.00122 -0.00219 1.82174 A19 1.88722 0.00009 0.00072 -0.00091 -0.00019 1.88703 A20 1.90815 0.00005 -0.00055 0.00045 -0.00009 1.90806 A21 1.97235 -0.00034 -0.00049 -0.00029 -0.00078 1.97158 A22 1.86690 -0.00002 0.00043 -0.00015 0.00027 1.86717 A23 1.90411 0.00017 0.00013 0.00098 0.00112 1.90522 A24 1.92184 0.00006 -0.00017 -0.00009 -0.00026 1.92158 A25 1.94538 -0.00001 -0.00025 0.00043 0.00018 1.94556 A26 1.93284 0.00002 -0.00016 0.00046 0.00030 1.93313 A27 1.92830 -0.00010 -0.00016 -0.00027 -0.00044 1.92787 A28 1.88607 0.00001 0.00020 -0.00018 0.00002 1.88610 A29 1.88780 0.00005 0.00015 -0.00012 0.00003 1.88783 A30 1.88140 0.00003 0.00025 -0.00036 -0.00011 1.88130 A31 1.92660 -0.00001 -0.00008 0.00020 0.00011 1.92672 A32 1.94478 0.00001 -0.00056 0.00100 0.00044 1.94522 A33 1.90499 -0.00006 -0.00002 -0.00036 -0.00038 1.90461 A34 1.90478 0.00006 0.00038 -0.00021 0.00017 1.90494 A35 1.88871 0.00004 0.00003 0.00016 0.00019 1.88890 A36 1.89283 -0.00002 0.00027 -0.00082 -0.00055 1.89228 A37 1.98030 -0.00112 -0.00063 -0.00212 -0.00275 1.97756 A38 1.91769 -0.00134 -0.00241 0.00080 -0.00160 1.91608 A39 1.77215 -0.00028 -0.00221 0.00225 0.00004 1.77218 D1 1.05047 -0.00024 -0.00167 0.00310 0.00143 1.05190 D2 -2.99121 0.00023 0.00062 0.00288 0.00350 -2.98771 D3 -0.99152 -0.00001 -0.00094 0.00398 0.00304 -0.98849 D4 -1.04043 -0.00019 -0.00158 0.00349 0.00190 -1.03853 D5 1.20108 0.00028 0.00071 0.00326 0.00397 1.20504 D6 -3.08243 0.00004 -0.00086 0.00436 0.00350 -3.07892 D7 -3.12251 -0.00021 -0.00152 0.00315 0.00164 -3.12088 D8 -0.88100 0.00026 0.00077 0.00293 0.00370 -0.87730 D9 1.11868 0.00002 -0.00079 0.00403 0.00324 1.12192 D10 -2.71913 0.00008 -0.00939 -0.01014 -0.01953 -2.73866 D11 1.45159 -0.00031 -0.01180 -0.00991 -0.02171 1.42987 D12 -0.61929 0.00000 -0.01108 -0.00804 -0.01912 -0.63841 D13 1.32711 -0.00001 -0.01062 -0.01058 -0.02121 1.30590 D14 -0.78536 -0.00040 -0.01304 -0.01036 -0.02339 -0.80876 D15 -2.85624 -0.00009 -0.01231 -0.00849 -0.02080 -2.87704 D16 -0.73154 0.00002 -0.01044 -0.01024 -0.02068 -0.75222 D17 -2.84401 -0.00037 -0.01286 -0.01001 -0.02287 -2.86688 D18 1.36830 -0.00006 -0.01213 -0.00814 -0.02027 1.34802 D19 -0.95387 -0.00002 -0.00091 -0.00434 -0.00525 -0.95913 D20 -3.07330 -0.00009 -0.00095 -0.00489 -0.00584 -3.07915 D21 1.11990 -0.00002 -0.00093 -0.00425 -0.00518 1.11471 D22 1.29115 0.00001 0.00048 -0.00454 -0.00406 1.28709 D23 -0.82828 -0.00006 0.00043 -0.00508 -0.00465 -0.83293 D24 -2.91826 0.00001 0.00046 -0.00445 -0.00399 -2.92225 D25 -2.91585 0.00000 0.00063 -0.00558 -0.00496 -2.92081 D26 1.24790 -0.00006 0.00058 -0.00612 -0.00554 1.24235 D27 -0.84208 0.00000 0.00061 -0.00549 -0.00489 -0.84697 D28 -3.12020 0.00001 0.00525 -0.00337 0.00189 -3.11831 D29 1.06683 0.00030 0.00570 -0.00280 0.00290 1.06973 D30 -1.05506 -0.00018 0.00422 -0.00201 0.00221 -1.05284 D31 0.97350 0.00023 0.00761 0.00033 0.00794 0.98144 D32 -1.05315 0.00017 0.00701 0.00076 0.00777 -1.04538 D33 3.08303 0.00029 0.00797 0.00075 0.00872 3.09174 D34 -1.11895 -0.00007 0.00522 0.00116 0.00638 -1.11257 D35 3.13759 -0.00012 0.00461 0.00159 0.00621 -3.13939 D36 0.99058 0.00000 0.00557 0.00158 0.00716 0.99773 D37 3.12410 0.00000 0.00697 -0.00132 0.00564 3.12974 D38 1.09746 -0.00005 0.00636 -0.00089 0.00547 1.10293 D39 -1.04956 0.00007 0.00732 -0.00090 0.00642 -1.04313 D40 -1.21562 0.00063 0.00016 0.01062 0.01078 -1.20484 D41 0.86420 0.00019 -0.00035 0.01061 0.01026 0.87446 D42 2.90500 -0.00014 -0.00055 0.01133 0.01077 2.91577 D43 1.10840 -0.00005 -0.00130 -0.00077 -0.00206 1.10634 D44 -0.99198 -0.00007 -0.00127 -0.00114 -0.00242 -0.99440 D45 -3.07528 -0.00006 -0.00138 -0.00081 -0.00219 -3.07747 D46 -3.07488 -0.00003 -0.00061 -0.00142 -0.00204 -3.07691 D47 1.10793 -0.00006 -0.00059 -0.00180 -0.00239 1.10554 D48 -0.97537 -0.00005 -0.00070 -0.00147 -0.00217 -0.97754 D49 -1.03099 0.00008 -0.00012 -0.00108 -0.00120 -1.03219 D50 -3.13138 0.00005 -0.00010 -0.00146 -0.00155 -3.13293 D51 1.06851 0.00006 -0.00020 -0.00113 -0.00133 1.06718 D52 -1.82927 0.00021 -0.02438 0.06944 0.04506 -1.78421 Item Value Threshold Converged? Maximum Force 0.001812 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.099572 0.001800 NO RMS Displacement 0.019809 0.001200 NO Predicted change in Energy=-3.479674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.958214 0.732891 2.083182 2 6 0 -1.041669 -0.309585 1.787266 3 1 0 -0.288166 -0.880817 2.327720 4 1 0 -2.025079 -0.683752 2.068451 5 6 0 -0.834069 -0.467168 0.293759 6 6 0 0.555234 0.017206 -0.175127 7 1 0 0.473168 0.259030 -1.239712 8 6 0 1.666559 -1.009424 0.027194 9 1 0 1.379472 -1.924722 -0.486865 10 1 0 1.745973 -1.251596 1.089544 11 6 0 3.014857 -0.538746 -0.504844 12 1 0 3.369152 0.339929 0.029730 13 1 0 2.945667 -0.285385 -1.564118 14 1 0 3.761548 -1.324852 -0.398714 15 6 0 -1.155246 -1.875750 -0.183418 16 1 0 -0.579425 -2.607487 0.379893 17 1 0 -0.943126 -1.994720 -1.244556 18 1 0 -2.213210 -2.075489 -0.019473 19 8 0 -1.861409 0.424876 -0.287994 20 8 0 -1.873182 0.416709 -1.582302 21 8 0 1.000154 1.162400 0.534227 22 8 0 0.203715 2.285544 0.182495 23 1 0 0.785390 2.750701 -0.427109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086871 0.000000 3 H 1.764317 1.089111 0.000000 4 H 1.773498 1.089110 1.767179 0.000000 5 C 2.158145 1.516078 2.146186 2.148242 0.000000 6 C 2.811172 2.551054 2.789626 3.490415 1.544226 7 H 3.648976 3.432296 3.821709 4.251355 2.141908 8 C 3.761938 3.304864 3.021574 4.230955 2.572594 9 H 4.374108 3.693543 3.434042 4.434029 2.762897 10 H 3.498304 3.024095 2.410038 3.937200 2.811622 11 C 4.909199 4.664942 4.364676 5.660727 3.931555 12 H 4.805953 4.792301 4.488537 5.856794 4.288145 13 H 5.438747 5.208763 5.094961 6.169487 4.215585 14 H 5.715791 5.374028 4.902122 6.323209 4.725975 15 C 3.461403 2.519795 2.836818 2.692282 1.521498 16 H 3.768660 2.733994 2.619209 2.939711 2.157134 17 H 4.302782 3.470063 3.798804 3.723611 2.170650 18 H 3.726013 2.784821 3.262261 2.516297 2.141691 19 O 2.555996 2.349066 3.319923 2.609344 1.479732 20 O 3.791162 3.545829 4.414082 3.816030 2.319612 21 O 2.533563 2.811741 3.008508 3.861885 2.465297 22 O 2.715404 3.295598 3.856135 4.164261 2.943943 23 H 3.662413 4.196064 4.682897 5.091367 3.673823 6 7 8 9 10 6 C 0.000000 7 H 1.094785 0.000000 8 C 1.526416 2.153650 0.000000 9 H 2.132518 2.481318 1.088323 0.000000 10 H 2.151072 3.054089 1.092492 1.752850 0.000000 11 C 2.543137 2.763451 1.523978 2.143767 2.158771 12 H 2.839763 3.163029 2.172460 3.058486 2.508160 13 H 2.781192 2.552425 2.166246 2.510152 3.068346 14 H 3.483039 3.745585 2.160989 2.458028 2.506556 15 C 2.551293 2.885269 2.959301 2.553287 3.229098 16 H 2.912818 3.456587 2.778965 2.248269 2.783796 17 H 2.727014 2.661823 3.065715 2.444065 3.637514 18 H 3.473886 3.762392 4.023839 3.626093 4.193310 19 O 2.453384 2.526563 3.821403 4.007926 4.209676 20 O 2.834951 2.376466 4.141751 4.154761 4.797946 21 O 1.418664 2.059284 2.327659 3.273657 2.586890 22 O 2.323105 2.490389 3.608440 4.422305 3.963919 23 H 2.754716 2.639361 3.888623 4.713394 4.386495 11 12 13 14 15 11 C 0.000000 12 H 1.087825 0.000000 13 H 1.091349 1.763720 0.000000 14 H 1.089391 1.763245 1.761908 0.000000 15 C 4.390974 5.042306 4.610106 4.952243 0.000000 16 H 4.240437 4.939751 4.647322 4.592976 1.088268 17 H 4.281665 5.066570 4.259888 4.826813 1.088652 18 H 5.470818 6.082716 5.674893 6.033657 1.089064 19 O 4.975295 5.240891 5.024036 5.889945 2.408834 20 O 5.095757 5.485127 4.869761 6.015322 2.779870 21 O 2.834184 2.557954 3.206892 3.831723 3.793563 22 O 4.043707 3.718703 4.144711 5.102052 4.392840 23 H 3.974548 3.563194 3.895819 5.046628 5.022898 16 17 18 19 20 16 H 0.000000 17 H 1.773864 0.000000 18 H 1.764020 1.766485 0.000000 19 O 3.359282 2.759112 2.539230 0.000000 20 O 3.830114 2.606543 2.961267 1.294387 0.000000 21 O 4.090347 4.111911 4.595238 3.067333 3.645794 22 O 4.959236 4.655360 4.990083 2.819253 3.304627 23 H 5.587857 5.116151 5.696479 3.526239 3.721558 21 22 23 21 O 0.000000 22 O 1.421085 0.000000 23 H 1.868954 0.962462 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 -0.963776 0.728607 2.073117 2 6 0 -1.043324 -0.314638 1.778841 3 1 0 -0.286704 -0.881951 2.319069 4 1 0 -2.024780 -0.692463 2.061954 5 6 0 -0.837163 -0.473549 0.285276 6 6 0 0.549462 0.015889 -0.186270 7 1 0 0.464905 0.255810 -1.251091 8 6 0 1.665315 -1.005831 0.015987 9 1 0 1.381305 -1.923063 -0.496331 10 1 0 1.747219 -1.246115 1.078576 11 6 0 3.010905 -0.530352 -0.518632 12 1 0 3.362303 0.350565 0.014159 13 1 0 2.939182 -0.278833 -1.578177 14 1 0 3.760996 -1.313201 -0.412405 15 6 0 -1.153167 -1.884148 -0.189393 16 1 0 -0.573530 -2.612666 0.374176 17 1 0 -0.942041 -2.003792 -1.250653 18 1 0 -2.210063 -2.088027 -0.023669 19 8 0 -1.869005 0.413378 -0.296335 20 8 0 -1.882556 0.403265 -1.590611 21 8 0 0.990625 1.163955 0.520785 22 8 0 0.189046 2.283273 0.168534 23 1 0 0.767934 2.749941 -0.442566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6061320 1.0654862 0.8905379 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 618.6661253666 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 = 618.6500322154 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: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008509 -0.001135 -0.002346 Ang= -1.02 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) = -537.180522583 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012519 0.000003861 -0.000079919 2 6 -0.000021356 -0.000057481 -0.000143021 3 1 0.000038572 -0.000032370 -0.000017104 4 1 -0.000011492 -0.000004355 -0.000038123 5 6 0.000271598 -0.000153430 0.000058930 6 6 -0.000227155 -0.000566624 0.000039263 7 1 0.000042425 -0.000026866 0.000027115 8 6 -0.000003916 0.000066017 0.000047619 9 1 0.000062924 -0.000026575 -0.000080681 10 1 -0.000003818 0.000075026 -0.000033180 11 6 -0.000066955 0.000078391 -0.000002800 12 1 -0.000054039 0.000012806 0.000035280 13 1 -0.000010248 -0.000020079 -0.000006323 14 1 -0.000017348 -0.000056584 0.000016214 15 6 -0.000010744 0.000121163 0.000109142 16 1 -0.000011770 0.000008240 0.000035501 17 1 0.000060516 0.000109831 0.000002742 18 1 -0.000048451 0.000016573 0.000020624 19 8 -0.000326241 0.000081922 0.001195801 20 8 -0.000039353 -0.000071379 -0.001317456 21 8 0.000654514 -0.000271227 0.000174530 22 8 -0.000393250 0.000424854 0.000146228 23 1 0.000103066 0.000288286 -0.000190383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317456 RMS 0.000266719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318289 RMS 0.000185292 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.13D-05 DEPred=-3.48D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 7.5557D-01 2.5483D-01 Trust test= 9.00D-01 RLast= 8.49D-02 DXMaxT set to 4.49D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00247 0.00306 0.00328 0.00363 0.00397 Eigenvalues --- 0.00440 0.00498 0.01201 0.03476 0.03839 Eigenvalues --- 0.04271 0.04805 0.05022 0.05446 0.05522 Eigenvalues --- 0.05563 0.05633 0.05766 0.05775 0.06286 Eigenvalues --- 0.07147 0.07581 0.08377 0.12263 0.14907 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16148 0.16189 0.16383 Eigenvalues --- 0.16984 0.17618 0.21356 0.21927 0.25421 Eigenvalues --- 0.26151 0.28733 0.29181 0.29246 0.30111 Eigenvalues --- 0.31694 0.33609 0.33939 0.34011 0.34055 Eigenvalues --- 0.34156 0.34239 0.34255 0.34315 0.34333 Eigenvalues --- 0.34364 0.34512 0.34584 0.35608 0.38285 Eigenvalues --- 0.42380 0.51730 0.60888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.50941383D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81645 0.09413 0.06166 0.02776 Iteration 1 RMS(Cart)= 0.00897481 RMS(Int)= 0.00003450 Iteration 2 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 -0.00002 -0.00017 0.00036 0.00019 2.05408 R2 2.05812 0.00004 -0.00010 0.00039 0.00029 2.05841 R3 2.05812 0.00000 -0.00017 0.00044 0.00026 2.05838 R4 2.86497 -0.00029 -0.00038 -0.00019 -0.00057 2.86440 R5 2.91816 0.00002 -0.00051 0.00089 0.00038 2.91854 R6 2.87522 -0.00029 -0.00053 0.00016 -0.00037 2.87484 R7 2.79629 0.00031 0.00061 -0.00005 0.00056 2.79684 R8 2.06884 -0.00004 -0.00039 0.00066 0.00028 2.06912 R9 2.88451 -0.00016 -0.00012 -0.00033 -0.00045 2.88406 R10 2.68089 0.00054 0.00009 0.00103 0.00113 2.68201 R11 2.05663 0.00004 -0.00012 0.00042 0.00030 2.05693 R12 2.06451 -0.00005 -0.00018 0.00032 0.00014 2.06465 R13 2.87990 -0.00014 -0.00029 0.00018 -0.00012 2.87979 R14 2.05569 0.00001 -0.00017 0.00046 0.00029 2.05598 R15 2.06235 0.00000 -0.00020 0.00047 0.00027 2.06262 R16 2.05865 0.00003 -0.00014 0.00045 0.00031 2.05896 R17 2.05653 0.00001 -0.00014 0.00039 0.00025 2.05678 R18 2.05725 0.00000 -0.00017 0.00040 0.00023 2.05749 R19 2.05803 0.00005 -0.00015 0.00051 0.00035 2.05839 R20 2.44604 0.00132 0.00024 0.00185 0.00209 2.44813 R21 2.68546 0.00074 0.00132 -0.00014 0.00119 2.68665 R22 1.81879 0.00032 -0.00036 0.00143 0.00106 1.81985 A1 1.89108 0.00006 0.00008 0.00020 0.00028 1.89136 A2 1.90557 0.00006 0.00017 0.00002 0.00020 1.90577 A3 1.93627 -0.00010 -0.00011 -0.00039 -0.00050 1.93577 A4 1.89273 0.00004 0.00003 0.00034 0.00038 1.89310 A5 1.91728 -0.00003 0.00002 -0.00036 -0.00034 1.91694 A6 1.92013 -0.00003 -0.00018 0.00020 0.00001 1.92014 A7 1.97111 -0.00004 0.00015 -0.00024 -0.00009 1.97102 A8 1.95657 0.00001 -0.00005 -0.00017 -0.00022 1.95635 A9 1.80243 0.00001 -0.00021 0.00027 0.00007 1.80250 A10 1.96609 0.00001 0.00009 0.00011 0.00021 1.96629 A11 1.89247 0.00013 0.00007 0.00090 0.00097 1.89344 A12 1.86319 -0.00012 -0.00010 -0.00085 -0.00095 1.86224 A13 1.87246 -0.00007 0.00034 -0.00035 -0.00001 1.87245 A14 1.98647 0.00009 -0.00021 0.00084 0.00064 1.98711 A15 1.96442 0.00024 0.00008 0.00076 0.00084 1.96526 A16 1.90925 0.00001 0.00017 -0.00033 -0.00016 1.90909 A17 1.90861 0.00003 -0.00043 0.00113 0.00071 1.90931 A18 1.82174 -0.00030 0.00001 -0.00203 -0.00202 1.81971 A19 1.88703 0.00009 0.00011 0.00047 0.00058 1.88761 A20 1.90806 0.00000 -0.00009 -0.00025 -0.00034 1.90772 A21 1.97158 -0.00011 -0.00002 -0.00069 -0.00071 1.97087 A22 1.86717 0.00002 0.00009 0.00054 0.00064 1.86781 A23 1.90522 -0.00001 -0.00011 0.00037 0.00025 1.90548 A24 1.92158 0.00003 0.00003 -0.00036 -0.00033 1.92124 A25 1.94556 -0.00007 -0.00011 -0.00018 -0.00029 1.94528 A26 1.93313 0.00001 -0.00007 0.00022 0.00015 1.93328 A27 1.92787 -0.00006 -0.00006 -0.00039 -0.00045 1.92742 A28 1.88610 0.00004 0.00007 0.00018 0.00025 1.88634 A29 1.88783 0.00007 0.00006 0.00023 0.00030 1.88813 A30 1.88130 0.00003 0.00011 -0.00004 0.00007 1.88136 A31 1.92672 0.00001 -0.00007 0.00015 0.00008 1.92680 A32 1.94522 -0.00017 -0.00027 -0.00043 -0.00070 1.94452 A33 1.90461 -0.00001 0.00006 -0.00017 -0.00011 1.90450 A34 1.90494 0.00008 0.00007 0.00027 0.00033 1.90528 A35 1.88890 0.00001 0.00003 0.00016 0.00019 1.88909 A36 1.89228 0.00009 0.00020 0.00003 0.00023 1.89251 A37 1.97756 -0.00005 -0.00006 -0.00088 -0.00094 1.97661 A38 1.91608 0.00056 -0.00069 0.00205 0.00135 1.91744 A39 1.77218 0.00028 -0.00118 0.00251 0.00133 1.77351 D1 1.05190 0.00005 -0.00090 0.00169 0.00079 1.05270 D2 -2.98771 0.00004 -0.00068 0.00149 0.00081 -2.98690 D3 -0.98849 -0.00009 -0.00093 0.00057 -0.00036 -0.98885 D4 -1.03853 0.00005 -0.00094 0.00192 0.00098 -1.03755 D5 1.20504 0.00004 -0.00072 0.00172 0.00100 1.20605 D6 -3.07892 -0.00008 -0.00097 0.00080 -0.00017 -3.07909 D7 -3.12088 0.00004 -0.00088 0.00160 0.00072 -3.12015 D8 -0.87730 0.00003 -0.00066 0.00140 0.00074 -0.87656 D9 1.12192 -0.00010 -0.00091 0.00048 -0.00043 1.12149 D10 -2.73866 -0.00002 0.00186 0.00713 0.00899 -2.72967 D11 1.42987 -0.00004 0.00153 0.00727 0.00880 1.43867 D12 -0.63841 0.00011 0.00160 0.00876 0.01037 -0.62804 D13 1.30590 -0.00001 0.00171 0.00748 0.00919 1.31509 D14 -0.80876 -0.00003 0.00138 0.00762 0.00900 -0.79976 D15 -2.87704 0.00013 0.00146 0.00911 0.01057 -2.86646 D16 -0.75222 0.00004 0.00174 0.00788 0.00962 -0.74261 D17 -2.86688 0.00002 0.00141 0.00802 0.00943 -2.85746 D18 1.34802 0.00018 0.00148 0.00951 0.01100 1.35902 D19 -0.95913 0.00000 0.00020 0.00079 0.00099 -0.95814 D20 -3.07915 0.00001 0.00034 0.00064 0.00098 -3.07816 D21 1.11471 0.00001 0.00022 0.00098 0.00121 1.11592 D22 1.28709 -0.00004 0.00045 0.00040 0.00085 1.28794 D23 -0.83293 -0.00003 0.00059 0.00025 0.00085 -0.83208 D24 -2.92225 -0.00003 0.00047 0.00060 0.00107 -2.92119 D25 -2.92081 0.00005 0.00052 0.00103 0.00155 -2.91926 D26 1.24235 0.00006 0.00067 0.00088 0.00155 1.24390 D27 -0.84697 0.00007 0.00055 0.00122 0.00177 -0.84520 D28 -3.11831 0.00007 0.00077 0.01053 0.01130 -3.10700 D29 1.06973 0.00005 0.00067 0.01025 0.01092 1.08065 D30 -1.05284 0.00003 0.00058 0.01010 0.01068 -1.04217 D31 0.98144 -0.00001 0.00018 0.00666 0.00684 0.98828 D32 -1.04538 -0.00008 0.00006 0.00589 0.00594 -1.03943 D33 3.09174 -0.00003 0.00010 0.00701 0.00711 3.09885 D34 -1.11257 0.00002 -0.00025 0.00679 0.00654 -1.10603 D35 -3.13939 -0.00005 -0.00037 0.00602 0.00565 -3.13374 D36 0.99773 -0.00001 -0.00033 0.00714 0.00681 1.00455 D37 3.12974 0.00013 0.00016 0.00670 0.00686 3.13661 D38 1.10293 0.00007 0.00004 0.00593 0.00597 1.10890 D39 -1.04313 0.00011 0.00008 0.00705 0.00713 -1.03600 D40 -1.20484 0.00007 -0.00229 0.00939 0.00709 -1.19775 D41 0.87446 0.00015 -0.00210 0.01019 0.00809 0.88255 D42 2.91577 0.00002 -0.00210 0.00927 0.00717 2.92294 D43 1.10634 -0.00003 0.00017 -0.00209 -0.00192 1.10442 D44 -0.99440 -0.00004 0.00019 -0.00234 -0.00215 -0.99654 D45 -3.07747 -0.00004 0.00014 -0.00218 -0.00204 -3.07951 D46 -3.07691 0.00000 0.00021 -0.00168 -0.00147 -3.07838 D47 1.10554 -0.00001 0.00024 -0.00193 -0.00170 1.10384 D48 -0.97754 0.00000 0.00018 -0.00177 -0.00159 -0.97913 D49 -1.03219 0.00003 0.00027 -0.00102 -0.00075 -1.03294 D50 -3.13293 0.00002 0.00030 -0.00127 -0.00097 -3.13390 D51 1.06718 0.00002 0.00025 -0.00111 -0.00086 1.06632 D52 -1.78421 -0.00008 -0.01600 0.01865 0.00265 -1.78156 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.037434 0.001800 NO RMS Displacement 0.008980 0.001200 NO Predicted change in Energy=-8.374064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.960560 0.741959 2.075592 2 6 0 -1.042830 -0.302154 1.784782 3 1 0 -0.288868 -0.870240 2.328213 4 1 0 -2.026267 -0.676006 2.066828 5 6 0 -0.833811 -0.466211 0.292478 6 6 0 0.556050 0.016491 -0.177133 7 1 0 0.472684 0.262528 -1.240803 8 6 0 1.665670 -1.012786 0.019210 9 1 0 1.379563 -1.923727 -0.503400 10 1 0 1.742370 -1.263320 1.079893 11 6 0 3.015406 -0.537790 -0.505112 12 1 0 3.367486 0.337203 0.037222 13 1 0 2.949659 -0.276872 -1.562918 14 1 0 3.761856 -1.324759 -0.402051 15 6 0 -1.154303 -1.876839 -0.178451 16 1 0 -0.579587 -2.606101 0.389435 17 1 0 -0.940027 -2.000221 -1.238778 18 1 0 -2.212836 -2.075478 -0.015600 19 8 0 -1.862034 0.421947 -0.294389 20 8 0 -1.880612 0.396900 -1.589508 21 8 0 1.007087 1.157318 0.536574 22 8 0 0.208372 2.284369 0.200306 23 1 0 0.783625 2.753583 -0.413160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086974 0.000000 3 H 1.764701 1.089264 0.000000 4 H 1.773819 1.089249 1.767654 0.000000 5 C 2.157600 1.515776 2.145791 2.148089 0.000000 6 C 2.810904 2.550895 2.788716 3.490455 1.544425 7 H 3.644519 3.430716 3.821125 4.250415 2.142181 8 C 3.768941 3.310319 3.028537 4.235157 2.573096 9 H 4.385574 3.705842 3.451308 4.445510 2.767093 10 H 3.509757 3.029530 2.416350 3.939747 2.809291 11 C 4.909796 4.665664 4.365373 5.661488 3.931634 12 H 4.801121 4.786819 4.480568 5.851365 4.285036 13 H 5.437517 5.210346 5.097161 6.172051 4.218174 14 H 5.719375 5.377078 4.906047 6.326027 4.726482 15 C 3.460686 2.519194 2.836473 2.691393 1.521302 16 H 3.767993 2.733085 2.618509 2.937992 2.157118 17 H 4.301746 3.469281 3.797932 3.722968 2.170072 18 H 3.725484 2.784774 3.263083 2.515917 2.141579 19 O 2.555753 2.349121 3.320035 2.609180 1.480026 20 O 3.794538 3.546320 4.414502 3.813284 2.320047 21 O 2.532338 2.808958 3.000076 3.860569 2.466644 22 O 2.694834 3.281185 3.837550 4.152269 2.942844 23 H 3.644544 4.183828 4.668775 5.080149 3.671662 6 7 8 9 10 6 C 0.000000 7 H 1.094933 0.000000 8 C 1.526178 2.153433 0.000000 9 H 2.132855 2.479094 1.088482 0.000000 10 H 2.150672 3.053841 1.092565 1.753449 0.000000 11 C 2.542289 2.765355 1.523917 2.144017 2.158531 12 H 2.837777 3.165250 2.172320 3.058744 2.507955 13 H 2.781336 2.555410 2.166409 2.509963 3.068400 14 H 3.482346 3.747218 2.160737 2.458527 2.505645 15 C 2.551471 2.890081 2.955994 2.555047 3.217227 16 H 2.913530 3.463233 2.777930 2.258552 2.769707 17 H 2.726254 2.667543 3.057322 2.434570 3.621396 18 H 3.474069 3.765556 4.021608 3.628540 4.183702 19 O 2.454643 2.524286 3.821190 4.006722 4.209573 20 O 2.841977 2.382782 4.141413 4.146527 4.796669 21 O 1.419260 2.060414 2.326101 3.273090 2.587532 22 O 2.325212 2.496898 3.609397 4.424361 3.963953 23 H 2.756659 2.643300 3.892362 4.715985 4.391345 11 12 13 14 15 11 C 0.000000 12 H 1.087979 0.000000 13 H 1.091493 1.764119 0.000000 14 H 1.089554 1.763690 1.762199 0.000000 15 C 4.391609 5.039352 4.617266 4.952112 0.000000 16 H 4.242888 4.936241 4.657528 4.595260 1.088401 17 H 4.280470 5.064227 4.266691 4.823284 1.088775 18 H 5.471620 6.079787 5.681596 6.034059 1.089252 19 O 4.975432 5.240709 5.024928 5.889882 2.408057 20 O 5.101035 5.494756 4.877109 6.017608 2.772813 21 O 2.826985 2.548220 3.199743 3.824980 3.793280 22 O 4.042480 3.714574 4.145308 5.100578 4.394996 23 H 3.977743 3.566241 3.898372 5.050035 5.025083 16 17 18 19 20 16 H 0.000000 17 H 1.774284 0.000000 18 H 1.764402 1.766881 0.000000 19 O 3.358773 2.758417 2.537305 0.000000 20 O 3.824512 2.598827 2.949612 1.295494 0.000000 21 O 4.086869 4.112563 4.596060 3.076219 3.665687 22 O 4.957151 4.663421 4.991706 2.828412 3.336139 23 H 5.588266 5.123600 5.697075 3.528476 3.746453 21 22 23 21 O 0.000000 22 O 1.421713 0.000000 23 H 1.870827 0.963026 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 -0.960591 0.771317 2.056760 2 6 0 -1.043209 -0.277074 1.781873 3 1 0 -0.287363 -0.836616 2.331514 4 1 0 -2.025623 -0.647096 2.072406 5 6 0 -0.838529 -0.463381 0.291580 6 6 0 0.549698 0.012850 -0.189333 7 1 0 0.463063 0.242883 -1.256318 8 6 0 1.660400 -1.012874 0.019116 9 1 0 1.373194 -1.931672 -0.488934 10 1 0 1.740363 -1.247451 1.083202 11 6 0 3.008345 -0.545186 -0.516267 12 1 0 3.361599 0.337992 0.011848 13 1 0 2.939338 -0.300178 -1.577665 14 1 0 3.755482 -1.330189 -0.403642 15 6 0 -1.159722 -1.881050 -0.157206 16 1 0 -0.582969 -2.601464 0.419835 17 1 0 -0.948525 -2.020212 -1.216197 18 1 0 -2.217670 -2.077699 0.011744 19 8 0 -1.868921 0.415425 -0.305474 20 8 0 -1.891321 0.370965 -1.600011 21 8 0 1.002287 1.164445 0.505859 22 8 0 0.202026 2.285974 0.155113 23 1 0 0.775231 2.746199 -0.467019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6065396 1.0630979 0.8898653 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 618.4767480047 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 = 618.4606546934 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: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006785 -0.000710 0.001669 Ang= 0.80 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) = -537.180528313 A.U. after 15 cycles NFock= 15 Conv=0.28D-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 -0.000017921 -0.000087826 -0.000004051 2 6 0.000001591 0.000010982 0.000023503 3 1 -0.000024220 0.000050603 -0.000037028 4 1 0.000088622 0.000016060 -0.000056354 5 6 0.000044099 -0.000176915 0.000008613 6 6 -0.000335911 -0.000099272 0.000041255 7 1 0.000045689 0.000027359 0.000064927 8 6 0.000047479 -0.000040797 0.000087476 9 1 0.000039880 0.000054569 0.000009028 10 1 -0.000020911 0.000027152 -0.000073515 11 6 0.000112003 0.000004621 -0.000025784 12 1 -0.000057392 -0.000116159 -0.000060542 13 1 -0.000006758 -0.000022827 0.000088863 14 1 -0.000064587 0.000032221 -0.000022795 15 6 0.000042453 -0.000076407 0.000011964 16 1 -0.000004665 0.000075237 -0.000024888 17 1 -0.000026553 0.000017047 0.000130067 18 1 0.000093499 0.000027318 0.000001408 19 8 -0.000068774 0.000076950 0.000243528 20 8 0.000086568 0.000138969 -0.000323313 21 8 0.000260711 -0.000004386 -0.000092008 22 8 -0.000120818 0.000183989 -0.000150853 23 1 -0.000114083 -0.000118486 0.000160498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335911 RMS 0.000100954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319445 RMS 0.000080188 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.73D-06 DEPred=-8.37D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 7.5557D-01 1.2849D-01 Trust test= 6.84D-01 RLast= 4.28D-02 DXMaxT set to 4.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00208 0.00306 0.00335 0.00367 0.00440 Eigenvalues --- 0.00478 0.00678 0.00960 0.03515 0.03848 Eigenvalues --- 0.04324 0.04811 0.05153 0.05450 0.05526 Eigenvalues --- 0.05564 0.05637 0.05770 0.05781 0.06310 Eigenvalues --- 0.07305 0.07722 0.08369 0.12283 0.15285 Eigenvalues --- 0.15955 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16026 0.16068 0.16237 0.16441 Eigenvalues --- 0.17515 0.17699 0.21653 0.23370 0.25737 Eigenvalues --- 0.26179 0.28991 0.29213 0.29337 0.30199 Eigenvalues --- 0.31291 0.33704 0.33938 0.33982 0.34061 Eigenvalues --- 0.34168 0.34246 0.34254 0.34314 0.34347 Eigenvalues --- 0.34363 0.34517 0.34632 0.37091 0.38249 Eigenvalues --- 0.41731 0.52400 0.57075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.91497613D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77653 0.27602 -0.05882 -0.01794 0.02421 Iteration 1 RMS(Cart)= 0.00563538 RMS(Int)= 0.00003711 Iteration 2 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 -0.00009 0.00002 0.00004 0.00006 2.05414 R2 2.05841 -0.00006 0.00001 0.00013 0.00014 2.05855 R3 2.05838 -0.00010 0.00001 0.00007 0.00008 2.05847 R4 2.86440 -0.00008 0.00007 -0.00044 -0.00037 2.86403 R5 2.91854 -0.00022 -0.00022 0.00019 -0.00003 2.91851 R6 2.87484 -0.00010 0.00006 -0.00024 -0.00018 2.87466 R7 2.79684 0.00015 -0.00002 0.00036 0.00034 2.79719 R8 2.06912 -0.00006 0.00000 0.00029 0.00028 2.06941 R9 2.88406 0.00008 0.00000 -0.00008 -0.00007 2.88398 R10 2.68201 0.00002 -0.00015 0.00087 0.00072 2.68273 R11 2.05693 -0.00006 0.00002 0.00013 0.00015 2.05708 R12 2.06465 -0.00008 0.00003 0.00001 0.00004 2.06469 R13 2.87979 -0.00004 0.00005 -0.00007 -0.00001 2.87977 R14 2.05598 -0.00014 0.00001 0.00001 0.00002 2.05600 R15 2.06262 -0.00009 0.00001 0.00011 0.00012 2.06274 R16 2.05896 -0.00007 0.00000 0.00015 0.00016 2.05911 R17 2.05678 -0.00007 0.00003 0.00009 0.00012 2.05690 R18 2.05749 -0.00013 0.00001 -0.00002 -0.00001 2.05748 R19 2.05839 -0.00010 -0.00001 0.00015 0.00014 2.05853 R20 2.44813 0.00032 -0.00014 0.00178 0.00163 2.44976 R21 2.68665 0.00018 0.00003 0.00037 0.00040 2.68705 R22 1.81985 -0.00023 -0.00006 0.00070 0.00063 1.82049 A1 1.89136 -0.00001 -0.00003 0.00014 0.00011 1.89147 A2 1.90577 0.00001 0.00000 0.00009 0.00008 1.90585 A3 1.93577 0.00004 0.00007 -0.00016 -0.00009 1.93568 A4 1.89310 0.00003 -0.00002 0.00035 0.00033 1.89343 A5 1.91694 -0.00001 -0.00003 -0.00027 -0.00030 1.91664 A6 1.92014 -0.00005 0.00001 -0.00013 -0.00012 1.92002 A7 1.97102 0.00011 0.00008 -0.00008 0.00000 1.97102 A8 1.95635 -0.00009 0.00020 -0.00054 -0.00034 1.95601 A9 1.80250 0.00000 -0.00009 0.00038 0.00029 1.80278 A10 1.96629 -0.00004 -0.00007 -0.00007 -0.00014 1.96615 A11 1.89344 -0.00013 -0.00034 0.00015 -0.00020 1.89325 A12 1.86224 0.00016 0.00021 0.00025 0.00046 1.86270 A13 1.87245 0.00001 0.00011 -0.00057 -0.00047 1.87198 A14 1.98711 -0.00008 -0.00024 0.00074 0.00051 1.98762 A15 1.96526 0.00000 -0.00032 0.00093 0.00062 1.96588 A16 1.90909 0.00002 0.00023 -0.00029 -0.00007 1.90902 A17 1.90931 -0.00006 0.00005 0.00010 0.00015 1.90947 A18 1.81971 0.00011 0.00018 -0.00093 -0.00074 1.81897 A19 1.88761 -0.00004 -0.00024 0.00031 0.00007 1.88768 A20 1.90772 -0.00006 0.00010 -0.00026 -0.00016 1.90756 A21 1.97087 0.00016 0.00007 -0.00004 0.00003 1.97090 A22 1.86781 0.00003 -0.00009 0.00046 0.00036 1.86817 A23 1.90548 -0.00008 0.00006 -0.00032 -0.00026 1.90522 A24 1.92124 -0.00002 0.00008 -0.00011 -0.00003 1.92121 A25 1.94528 -0.00001 0.00006 -0.00022 -0.00016 1.94512 A26 1.93328 -0.00001 0.00001 0.00005 0.00006 1.93335 A27 1.92742 -0.00002 -0.00002 -0.00034 -0.00036 1.92707 A28 1.88634 0.00001 -0.00003 0.00022 0.00019 1.88654 A29 1.88813 0.00002 -0.00003 0.00033 0.00030 1.88843 A30 1.88136 0.00001 0.00001 -0.00003 -0.00002 1.88134 A31 1.92680 -0.00006 -0.00004 -0.00015 -0.00019 1.92661 A32 1.94452 0.00001 0.00013 -0.00039 -0.00026 1.94426 A33 1.90450 -0.00001 0.00000 -0.00013 -0.00013 1.90437 A34 1.90528 0.00002 -0.00006 0.00029 0.00023 1.90550 A35 1.88909 0.00003 0.00002 0.00020 0.00023 1.88932 A36 1.89251 0.00001 -0.00005 0.00020 0.00015 1.89266 A37 1.97661 0.00007 -0.00034 -0.00017 -0.00051 1.97610 A38 1.91744 -0.00021 -0.00078 0.00138 0.00059 1.91803 A39 1.77351 -0.00004 -0.00092 0.00217 0.00125 1.77476 D1 1.05270 -0.00001 -0.00033 0.00273 0.00240 1.05510 D2 -2.98690 -0.00005 -0.00019 0.00210 0.00192 -2.98498 D3 -0.98885 0.00009 0.00009 0.00237 0.00247 -0.98638 D4 -1.03755 -0.00002 -0.00032 0.00283 0.00251 -1.03503 D5 1.20605 -0.00005 -0.00018 0.00221 0.00203 1.20807 D6 -3.07909 0.00009 0.00010 0.00247 0.00258 -3.07652 D7 -3.12015 -0.00001 -0.00028 0.00265 0.00237 -3.11778 D8 -0.87656 -0.00005 -0.00014 0.00202 0.00188 -0.87468 D9 1.12149 0.00009 0.00014 0.00229 0.00243 1.12392 D10 -2.72967 -0.00001 -0.00247 0.00371 0.00124 -2.72842 D11 1.43867 0.00001 -0.00268 0.00402 0.00134 1.44001 D12 -0.62804 -0.00008 -0.00252 0.00402 0.00150 -0.62654 D13 1.31509 0.00006 -0.00275 0.00458 0.00183 1.31692 D14 -0.79976 0.00007 -0.00296 0.00489 0.00193 -0.79783 D15 -2.86646 -0.00001 -0.00280 0.00489 0.00209 -2.86438 D16 -0.74261 -0.00003 -0.00274 0.00421 0.00147 -0.74114 D17 -2.85746 -0.00001 -0.00295 0.00452 0.00157 -2.85589 D18 1.35902 -0.00010 -0.00280 0.00452 0.00173 1.36075 D19 -0.95814 -0.00001 -0.00104 0.00055 -0.00048 -0.95862 D20 -3.07816 0.00000 -0.00102 0.00056 -0.00046 -3.07863 D21 1.11592 -0.00001 -0.00104 0.00064 -0.00040 1.11552 D22 1.28794 0.00003 -0.00082 -0.00008 -0.00089 1.28705 D23 -0.83208 0.00004 -0.00080 -0.00007 -0.00087 -0.83296 D24 -2.92119 0.00003 -0.00082 0.00000 -0.00081 -2.92200 D25 -2.91926 -0.00005 -0.00115 0.00023 -0.00092 -2.92018 D26 1.24390 -0.00004 -0.00113 0.00023 -0.00090 1.24300 D27 -0.84520 -0.00005 -0.00115 0.00031 -0.00084 -0.84604 D28 -3.10700 -0.00010 -0.00259 -0.01441 -0.01700 -3.12400 D29 1.08065 -0.00016 -0.00248 -0.01458 -0.01706 1.06359 D30 -1.04217 -0.00013 -0.00232 -0.01473 -0.01704 -1.05921 D31 0.98828 -0.00002 -0.00134 0.00319 0.00185 0.99013 D32 -1.03943 -0.00001 -0.00115 0.00262 0.00147 -1.03796 D33 3.09885 -0.00005 -0.00138 0.00298 0.00160 3.10045 D34 -1.10603 0.00000 -0.00148 0.00364 0.00216 -1.10387 D35 -3.13374 0.00002 -0.00129 0.00307 0.00178 -3.13196 D36 1.00455 -0.00003 -0.00152 0.00343 0.00191 1.00646 D37 3.13661 0.00001 -0.00174 0.00415 0.00241 3.13901 D38 1.10890 0.00002 -0.00155 0.00358 0.00202 1.11092 D39 -1.03600 -0.00002 -0.00178 0.00394 0.00215 -1.03385 D40 -1.19775 0.00010 -0.00137 0.01320 0.01183 -1.18592 D41 0.88255 0.00007 -0.00140 0.01314 0.01174 0.89429 D42 2.92294 0.00013 -0.00102 0.01236 0.01134 2.93428 D43 1.10442 0.00001 0.00043 -0.00021 0.00021 1.10463 D44 -0.99654 0.00001 0.00041 -0.00039 0.00003 -0.99651 D45 -3.07951 0.00002 0.00041 -0.00017 0.00025 -3.07926 D46 -3.07838 0.00001 0.00021 -0.00006 0.00015 -3.07824 D47 1.10384 0.00001 0.00020 -0.00024 -0.00004 1.10380 D48 -0.97913 0.00002 0.00020 -0.00002 0.00018 -0.97894 D49 -1.03294 -0.00001 0.00019 0.00024 0.00042 -1.03252 D50 -3.13390 -0.00001 0.00017 0.00006 0.00024 -3.13366 D51 1.06632 0.00000 0.00017 0.00028 0.00046 1.06678 D52 -1.78156 -0.00003 0.00001 0.00723 0.00724 -1.77432 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.033152 0.001800 NO RMS Displacement 0.005638 0.001200 NO Predicted change in Energy=-5.271658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.962134 0.744993 2.072665 2 6 0 -1.042468 -0.299862 1.783864 3 1 0 -0.287008 -0.865534 2.327875 4 1 0 -2.025175 -0.675129 2.066741 5 6 0 -0.833559 -0.466210 0.291996 6 6 0 0.556483 0.015203 -0.178342 7 1 0 0.472385 0.260811 -1.242207 8 6 0 1.665820 -1.014413 0.017517 9 1 0 1.379975 -1.924816 -0.506336 10 1 0 1.741945 -1.265775 1.078070 11 6 0 3.015890 -0.539171 -0.505699 12 1 0 3.367839 0.335110 0.037885 13 1 0 2.950756 -0.277168 -1.563339 14 1 0 3.761871 -1.326760 -0.403103 15 6 0 -1.154094 -1.877631 -0.176204 16 1 0 -0.578801 -2.605683 0.392772 17 1 0 -0.940333 -2.002600 -1.236446 18 1 0 -2.212604 -2.075997 -0.012374 19 8 0 -1.861353 0.421572 -0.296645 20 8 0 -1.865832 0.409138 -1.592935 21 8 0 1.009720 1.156044 0.534702 22 8 0 0.202688 2.281115 0.210995 23 1 0 0.766082 2.752557 -0.412218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087006 0.000000 3 H 1.764858 1.089336 0.000000 4 H 1.773933 1.089293 1.767957 0.000000 5 C 2.157389 1.515581 2.145456 2.147864 0.000000 6 C 2.811729 2.550718 2.787166 3.490260 1.544407 7 H 3.644263 3.430195 3.819793 4.250051 2.141921 8 C 3.771641 3.311402 3.028771 4.235313 2.573472 9 H 4.389146 3.708601 3.454514 4.447190 2.768501 10 H 3.513467 3.030526 2.416373 3.939230 2.808992 11 C 4.911386 4.665795 4.364034 5.661120 3.931908 12 H 4.801770 4.785650 4.476998 5.849910 4.284674 13 H 5.438386 5.210578 5.096159 6.172175 4.218891 14 H 5.721696 5.377640 4.905546 6.325714 4.726699 15 C 3.460118 2.518667 2.836652 2.689907 1.521204 16 H 3.767760 2.732570 2.618757 2.936190 2.156943 17 H 4.301158 3.468721 3.797913 3.721573 2.169799 18 H 3.724117 2.783945 3.263420 2.514017 2.141453 19 O 2.554765 2.349374 3.320137 2.610591 1.480208 20 O 3.790263 3.547306 4.414774 3.820243 2.320515 21 O 2.534266 2.809189 2.997291 3.861468 2.467447 22 O 2.679980 3.268910 3.823922 4.140839 2.937374 23 H 3.632036 4.172636 4.659151 5.068076 3.662681 6 7 8 9 10 6 C 0.000000 7 H 1.095082 0.000000 8 C 1.526138 2.153459 0.000000 9 H 2.132931 2.478344 1.088561 0.000000 10 H 2.150534 3.053839 1.092588 1.753767 0.000000 11 C 2.542278 2.766195 1.523910 2.143882 2.158521 12 H 2.837749 3.166672 2.172210 3.058602 2.507658 13 H 2.781410 2.556340 2.166494 2.509851 3.068486 14 H 3.482225 3.747692 2.160535 2.457998 2.505532 15 C 2.551254 2.890454 2.955433 2.555919 3.214749 16 H 2.912746 3.463371 2.776919 2.260261 2.766017 17 H 2.726091 2.668114 3.056300 2.433709 3.618634 18 H 3.473976 3.765942 4.021197 3.629529 4.181386 19 O 2.454600 2.523145 3.821216 4.006958 4.209600 20 O 2.832644 2.369023 4.134322 4.142862 4.791206 21 O 1.419638 2.060965 2.325689 3.273003 2.587781 22 O 2.326179 2.503231 3.610913 4.426108 3.962520 23 H 2.755310 2.642715 3.896699 4.718426 4.395482 11 12 13 14 15 11 C 0.000000 12 H 1.087989 0.000000 13 H 1.091554 1.764301 0.000000 14 H 1.089637 1.763956 1.762299 0.000000 15 C 4.391903 5.038843 4.619028 4.951934 0.000000 16 H 4.242585 4.934590 4.658984 4.594616 1.088465 17 H 4.281042 5.064500 4.269022 4.823064 1.088771 18 H 5.471961 6.079253 5.683447 6.033935 1.089327 19 O 4.975362 5.240595 5.024852 5.889706 2.408537 20 O 5.090441 5.482369 4.865328 6.008334 2.782626 21 O 2.825050 2.545876 3.197419 3.823365 3.793503 22 O 4.047441 3.719555 4.152704 5.105062 4.391577 23 H 3.988214 3.579914 3.908595 5.061191 5.018109 16 17 18 19 20 16 H 0.000000 17 H 1.774476 0.000000 18 H 1.764659 1.767035 0.000000 19 O 3.359242 2.758280 2.538117 0.000000 20 O 3.832574 2.607703 2.965521 1.296357 0.000000 21 O 4.085846 4.112992 4.596603 3.077929 3.654245 22 O 4.952229 4.663882 4.986778 2.824157 3.322234 23 H 5.582782 5.118860 5.687476 3.514294 3.716541 21 22 23 21 O 0.000000 22 O 1.421926 0.000000 23 H 1.872130 0.963362 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 -0.968584 0.771061 2.052285 2 6 0 -1.044681 -0.278519 1.779939 3 1 0 -0.285606 -0.832209 2.331198 4 1 0 -2.025121 -0.653803 2.070558 5 6 0 -0.837847 -0.467126 0.290432 6 6 0 0.549079 0.013225 -0.190080 7 1 0 0.461836 0.241852 -1.257471 8 6 0 1.663490 -1.008159 0.019592 9 1 0 1.380823 -1.927900 -0.489466 10 1 0 1.742780 -1.242628 1.083776 11 6 0 3.010373 -0.534985 -0.513616 12 1 0 3.359347 0.349247 0.015601 13 1 0 2.942031 -0.289781 -1.575075 14 1 0 3.760146 -1.317479 -0.400246 15 6 0 -1.152804 -1.887109 -0.155114 16 1 0 -0.573104 -2.603589 0.423988 17 1 0 -0.940488 -2.027599 -1.213702 18 1 0 -2.210082 -2.087714 0.013869 19 8 0 -1.870812 0.406698 -0.309928 20 8 0 -1.877697 0.374060 -1.605856 21 8 0 0.998441 1.167080 0.504228 22 8 0 0.185651 2.283292 0.164643 23 1 0 0.745696 2.747530 -0.466940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6058292 1.0645965 0.8913245 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 618.6092415109 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 = 618.5931436565 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000392 0.000882 -0.001774 Ang= -0.23 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) = -537.180530683 A.U. after 14 cycles NFock= 14 Conv=0.76D-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 -0.000015854 -0.000125081 0.000011102 2 6 -0.000029084 0.000032047 0.000109754 3 1 -0.000090320 0.000061822 -0.000040246 4 1 0.000116357 0.000031838 -0.000018467 5 6 0.000304263 0.000096326 0.000017374 6 6 -0.000246531 0.000095119 -0.000020665 7 1 0.000077654 0.000010441 0.000192529 8 6 -0.000003378 -0.000050035 0.000078229 9 1 0.000037055 0.000093797 0.000049754 10 1 -0.000011414 0.000001987 -0.000092464 11 6 0.000157597 -0.000040561 -0.000032419 12 1 -0.000035761 -0.000135493 -0.000093684 13 1 -0.000010341 -0.000016145 0.000138941 14 1 -0.000078037 0.000087447 -0.000026303 15 6 -0.000115206 0.000013951 -0.000053154 16 1 -0.000040391 0.000082541 -0.000078127 17 1 -0.000021728 0.000001025 0.000075843 18 1 0.000138650 0.000013534 -0.000006924 19 8 0.000034676 -0.000117837 -0.000673731 20 8 -0.000163543 -0.000000668 0.000520822 21 8 0.000074254 0.000025103 -0.000100228 22 8 0.000152031 0.000186384 -0.000315847 23 1 -0.000230947 -0.000347544 0.000357910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673731 RMS 0.000156669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536415 RMS 0.000106050 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.37D-06 DEPred=-5.27D-06 R= 4.50D-01 Trust test= 4.50D-01 RLast= 3.81D-02 DXMaxT set to 4.49D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00199 0.00300 0.00320 0.00381 0.00442 Eigenvalues --- 0.00467 0.00769 0.00988 0.03540 0.03842 Eigenvalues --- 0.04315 0.04833 0.05160 0.05453 0.05528 Eigenvalues --- 0.05565 0.05639 0.05775 0.05786 0.06336 Eigenvalues --- 0.07460 0.08041 0.08380 0.12266 0.15545 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16007 0.16016 0.16120 0.16288 0.17006 Eigenvalues --- 0.17639 0.18010 0.21669 0.23600 0.25553 Eigenvalues --- 0.26958 0.28890 0.29227 0.29380 0.30059 Eigenvalues --- 0.31615 0.33538 0.33923 0.33981 0.34106 Eigenvalues --- 0.34147 0.34239 0.34256 0.34304 0.34330 Eigenvalues --- 0.34392 0.34524 0.34635 0.36673 0.38469 Eigenvalues --- 0.41992 0.55228 0.60750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.06583604D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63296 0.32558 0.02994 0.00329 0.00822 Iteration 1 RMS(Cart)= 0.00271877 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000514 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 2.05414 -0.00012 -0.00005 -0.00017 -0.00022 2.05393 R2 2.05855 -0.00011 -0.00007 -0.00012 -0.00020 2.05835 R3 2.05847 -0.00012 -0.00006 -0.00017 -0.00022 2.05824 R4 2.86403 0.00006 0.00013 -0.00011 0.00002 2.86405 R5 2.91851 -0.00018 -0.00002 -0.00042 -0.00044 2.91806 R6 2.87466 -0.00008 0.00005 -0.00026 -0.00022 2.87444 R7 2.79719 0.00008 -0.00011 0.00030 0.00018 2.79737 R8 2.06941 -0.00019 -0.00015 -0.00016 -0.00030 2.06910 R9 2.88398 0.00008 0.00004 0.00011 0.00015 2.88413 R10 2.68273 -0.00014 -0.00031 0.00017 -0.00014 2.68258 R11 2.05708 -0.00011 -0.00008 -0.00011 -0.00020 2.05688 R12 2.06469 -0.00009 -0.00004 -0.00014 -0.00017 2.06452 R13 2.87977 0.00000 -0.00001 -0.00003 -0.00004 2.87973 R14 2.05600 -0.00017 -0.00003 -0.00028 -0.00031 2.05569 R15 2.06274 -0.00014 -0.00007 -0.00018 -0.00025 2.06249 R16 2.05911 -0.00012 -0.00008 -0.00012 -0.00021 2.05891 R17 2.05690 -0.00012 -0.00007 -0.00013 -0.00021 2.05670 R18 2.05748 -0.00008 -0.00002 -0.00015 -0.00018 2.05730 R19 2.05853 -0.00014 -0.00008 -0.00016 -0.00024 2.05829 R20 2.44976 -0.00052 -0.00068 0.00042 -0.00026 2.44950 R21 2.68705 -0.00009 -0.00012 0.00003 -0.00009 2.68697 R22 1.82049 -0.00054 -0.00031 -0.00024 -0.00056 1.81993 A1 1.89147 -0.00003 -0.00005 -0.00002 -0.00007 1.89140 A2 1.90585 -0.00003 -0.00003 0.00000 -0.00003 1.90582 A3 1.93568 0.00006 0.00005 0.00021 0.00026 1.93594 A4 1.89343 -0.00002 -0.00013 0.00006 -0.00007 1.89335 A5 1.91664 0.00001 0.00013 -0.00015 -0.00002 1.91662 A6 1.92002 0.00000 0.00003 -0.00010 -0.00007 1.91995 A7 1.97102 -0.00006 0.00001 -0.00003 -0.00002 1.97100 A8 1.95601 0.00006 0.00012 -0.00022 -0.00010 1.95591 A9 1.80278 0.00000 -0.00012 0.00028 0.00016 1.80294 A10 1.96615 -0.00002 0.00007 -0.00022 -0.00014 1.96601 A11 1.89325 0.00014 0.00004 0.00057 0.00061 1.89386 A12 1.86270 -0.00012 -0.00015 -0.00032 -0.00047 1.86223 A13 1.87198 0.00007 0.00019 -0.00006 0.00013 1.87211 A14 1.98762 -0.00016 -0.00020 -0.00011 -0.00031 1.98731 A15 1.96588 0.00002 -0.00026 0.00037 0.00011 1.96599 A16 1.90902 0.00002 0.00004 0.00000 0.00004 1.90906 A17 1.90947 -0.00006 -0.00014 -0.00015 -0.00029 1.90918 A18 1.81897 0.00010 0.00036 -0.00006 0.00030 1.81927 A19 1.88768 -0.00006 -0.00003 -0.00030 -0.00033 1.88735 A20 1.90756 -0.00004 0.00006 0.00006 0.00012 1.90768 A21 1.97090 0.00018 0.00001 0.00055 0.00056 1.97146 A22 1.86817 0.00002 -0.00015 0.00005 -0.00010 1.86807 A23 1.90522 -0.00008 0.00007 -0.00057 -0.00050 1.90472 A24 1.92121 -0.00003 0.00002 0.00018 0.00020 1.92142 A25 1.94512 0.00003 0.00006 0.00003 0.00009 1.94521 A26 1.93335 -0.00003 -0.00004 -0.00010 -0.00014 1.93321 A27 1.92707 0.00001 0.00015 -0.00013 0.00002 1.92709 A28 1.88654 -0.00001 -0.00008 0.00004 -0.00003 1.88650 A29 1.88843 -0.00001 -0.00012 0.00018 0.00006 1.88849 A30 1.88134 0.00001 0.00001 -0.00001 0.00001 1.88134 A31 1.92661 -0.00001 0.00006 -0.00019 -0.00013 1.92648 A32 1.94426 0.00001 0.00011 -0.00009 0.00002 1.94428 A33 1.90437 0.00001 0.00006 -0.00002 0.00004 1.90440 A34 1.90550 -0.00001 -0.00009 0.00006 -0.00003 1.90547 A35 1.88932 0.00000 -0.00009 0.00015 0.00005 1.88937 A36 1.89266 0.00000 -0.00005 0.00011 0.00005 1.89271 A37 1.97610 0.00030 0.00025 0.00034 0.00059 1.97669 A38 1.91803 -0.00025 -0.00031 -0.00032 -0.00063 1.91740 A39 1.77476 -0.00022 -0.00056 -0.00008 -0.00064 1.77412 D1 1.05510 0.00005 -0.00097 0.00206 0.00109 1.05619 D2 -2.98498 0.00003 -0.00076 0.00154 0.00078 -2.98420 D3 -0.98638 -0.00008 -0.00095 0.00122 0.00028 -0.98611 D4 -1.03503 0.00005 -0.00102 0.00205 0.00103 -1.03401 D5 1.20807 0.00002 -0.00081 0.00153 0.00072 1.20879 D6 -3.07652 -0.00009 -0.00100 0.00121 0.00021 -3.07630 D7 -3.11778 0.00006 -0.00095 0.00212 0.00117 -3.11661 D8 -0.87468 0.00004 -0.00074 0.00161 0.00087 -0.87381 D9 1.12392 -0.00007 -0.00093 0.00129 0.00036 1.12428 D10 -2.72842 -0.00001 -0.00084 0.00130 0.00046 -2.72796 D11 1.44001 0.00002 -0.00090 0.00141 0.00051 1.44052 D12 -0.62654 -0.00002 -0.00104 0.00130 0.00026 -0.62628 D13 1.31692 -0.00003 -0.00107 0.00182 0.00075 1.31767 D14 -0.79783 0.00000 -0.00113 0.00193 0.00080 -0.79703 D15 -2.86438 -0.00004 -0.00128 0.00182 0.00054 -2.86383 D16 -0.74114 0.00005 -0.00096 0.00198 0.00101 -0.74012 D17 -2.85589 0.00007 -0.00102 0.00209 0.00106 -2.85483 D18 1.36075 0.00004 -0.00116 0.00198 0.00081 1.36156 D19 -0.95862 -0.00001 0.00018 -0.00208 -0.00190 -0.96052 D20 -3.07863 0.00000 0.00018 -0.00196 -0.00178 -3.08041 D21 1.11552 -0.00001 0.00014 -0.00203 -0.00188 1.11363 D22 1.28705 -0.00005 0.00036 -0.00249 -0.00213 1.28491 D23 -0.83296 -0.00004 0.00035 -0.00237 -0.00202 -0.83498 D24 -2.92200 -0.00005 0.00032 -0.00244 -0.00212 -2.92412 D25 -2.92018 0.00002 0.00035 -0.00212 -0.00177 -2.92194 D26 1.24300 0.00003 0.00035 -0.00200 -0.00165 1.24135 D27 -0.84604 0.00002 0.00031 -0.00207 -0.00175 -0.84779 D28 -3.12400 0.00008 0.00588 0.00162 0.00750 -3.11650 D29 1.06359 0.00008 0.00592 0.00124 0.00716 1.07075 D30 -1.05921 0.00010 0.00589 0.00137 0.00726 -1.05195 D31 0.99013 -0.00001 -0.00086 -0.00154 -0.00241 0.98772 D32 -1.03796 0.00001 -0.00070 -0.00147 -0.00217 -1.04013 D33 3.10045 -0.00004 -0.00078 -0.00212 -0.00291 3.09755 D34 -1.10387 -0.00001 -0.00101 -0.00140 -0.00240 -1.10627 D35 -3.13196 0.00001 -0.00084 -0.00132 -0.00216 -3.13412 D36 1.00646 -0.00004 -0.00092 -0.00198 -0.00290 1.00356 D37 3.13901 -0.00001 -0.00105 -0.00119 -0.00224 3.13677 D38 1.11092 0.00002 -0.00089 -0.00112 -0.00201 1.10891 D39 -1.03385 -0.00004 -0.00097 -0.00177 -0.00274 -1.03659 D40 -1.18592 -0.00003 -0.00475 0.00820 0.00345 -1.18247 D41 0.89429 0.00004 -0.00477 0.00826 0.00349 0.89778 D42 2.93428 0.00009 -0.00460 0.00816 0.00356 2.93784 D43 1.10463 0.00002 -0.00001 0.00186 0.00185 1.10648 D44 -0.99651 0.00003 0.00007 0.00186 0.00193 -0.99458 D45 -3.07926 0.00003 -0.00002 0.00202 0.00200 -3.07726 D46 -3.07824 0.00001 0.00002 0.00144 0.00145 -3.07678 D47 1.10380 0.00002 0.00010 0.00143 0.00153 1.10534 D48 -0.97894 0.00002 0.00001 0.00159 0.00160 -0.97734 D49 -1.03252 -0.00003 -0.00011 0.00127 0.00115 -1.03136 D50 -3.13366 -0.00002 -0.00003 0.00126 0.00123 -3.13243 D51 1.06678 -0.00001 -0.00012 0.00142 0.00130 1.06808 D52 -1.77432 0.00000 -0.00386 0.00415 0.00029 -1.77403 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.011197 0.001800 NO RMS Displacement 0.002718 0.001200 NO Predicted change in Energy=-2.465956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.963876 0.746080 2.072174 2 6 0 -1.042891 -0.298696 1.783156 3 1 0 -0.287331 -0.863565 2.327656 4 1 0 -2.025284 -0.674999 2.065295 5 6 0 -0.832783 -0.464940 0.291436 6 6 0 0.557460 0.016372 -0.177637 7 1 0 0.474289 0.262529 -1.241283 8 6 0 1.666204 -1.013930 0.018594 9 1 0 1.378916 -1.924520 -0.503929 10 1 0 1.742953 -1.264263 1.079250 11 6 0 3.016398 -0.541443 -0.506731 12 1 0 3.370953 0.332053 0.036089 13 1 0 2.950005 -0.279404 -1.564149 14 1 0 3.760866 -1.330469 -0.405359 15 6 0 -1.152617 -1.876357 -0.176885 16 1 0 -0.576157 -2.603960 0.391278 17 1 0 -0.939742 -2.000837 -1.237266 18 1 0 -2.210673 -2.075649 -0.012097 19 8 0 -1.860812 0.422055 -0.298225 20 8 0 -1.870646 0.403212 -1.594271 21 8 0 1.010419 1.156865 0.535988 22 8 0 0.200530 2.280598 0.214975 23 1 0 0.761914 2.753062 -0.408824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086891 0.000000 3 H 1.764637 1.089232 0.000000 4 H 1.773725 1.089175 1.767731 0.000000 5 C 2.157495 1.515589 2.145370 2.147734 0.000000 6 C 2.812221 2.550510 2.786477 3.489886 1.544172 7 H 3.644329 3.429874 3.819093 4.249739 2.141699 8 C 3.772552 3.311258 3.028312 4.234494 2.573085 9 H 4.388290 3.706644 3.452518 4.444187 2.766693 10 H 3.514869 3.031292 2.416843 3.939433 2.809624 11 C 4.914372 4.666941 4.364876 5.661424 3.931809 12 H 4.807058 4.788748 4.479266 5.852453 4.286233 13 H 5.439938 5.210378 5.095854 6.171131 4.217476 14 H 5.724807 5.378684 4.906656 6.325608 4.726127 15 C 3.459922 2.518494 2.836757 2.689271 1.521090 16 H 3.768090 2.733021 2.619533 2.936527 2.156671 17 H 4.300992 3.468555 3.798381 3.720640 2.169643 18 H 3.723015 2.782842 3.262336 2.512319 2.141284 19 O 2.555049 2.349601 3.320228 2.610902 1.480306 20 O 3.792441 3.547516 4.415101 3.818230 2.320935 21 O 2.535045 2.808944 2.996058 3.861347 2.467276 22 O 2.675776 3.264666 3.819318 4.136845 2.934546 23 H 3.627903 4.168372 4.655022 5.063729 3.659093 6 7 8 9 10 6 C 0.000000 7 H 1.094922 0.000000 8 C 1.526218 2.153439 0.000000 9 H 2.132679 2.478956 1.088456 0.000000 10 H 2.150625 3.053765 1.092497 1.753545 0.000000 11 C 2.542801 2.765548 1.523889 2.143421 2.158580 12 H 2.839203 3.166572 2.172130 3.058096 2.507348 13 H 2.781037 2.554820 2.166275 2.509739 3.068302 14 H 3.482477 3.746732 2.160450 2.456888 2.506077 15 C 2.550841 2.890433 2.954275 2.553026 3.215099 16 H 2.911167 3.462001 2.774035 2.255071 2.765207 17 H 2.726456 2.668769 3.056488 2.433061 3.620172 18 H 3.473689 3.766563 4.019746 3.626278 4.180975 19 O 2.455028 2.523391 3.821291 4.005567 4.210491 20 O 2.837639 2.375523 4.137503 4.143288 4.794402 21 O 1.419562 2.060573 2.325963 3.272942 2.587199 22 O 2.325567 2.503643 3.611188 4.425882 3.961323 23 H 2.754037 2.641679 3.897520 4.719058 4.394964 11 12 13 14 15 11 C 0.000000 12 H 1.087823 0.000000 13 H 1.091423 1.764040 0.000000 14 H 1.089528 1.763772 1.762109 0.000000 15 C 4.389930 5.038365 4.615872 4.948991 0.000000 16 H 4.238732 4.932141 4.654146 4.589791 1.088357 17 H 4.279551 5.064178 4.266183 4.820496 1.088678 18 H 5.469984 6.078972 5.680489 6.030691 1.089199 19 O 4.975840 5.243208 5.023800 5.889489 2.408104 20 O 5.094931 5.489763 4.868834 6.011081 2.778666 21 O 2.827626 2.549967 3.199286 3.825954 3.793066 22 O 4.051406 3.725642 4.156741 5.108876 4.389172 23 H 3.993251 3.586965 3.913868 5.066454 5.015052 16 17 18 19 20 16 H 0.000000 17 H 1.774290 0.000000 18 H 1.764502 1.766890 0.000000 19 O 3.358946 2.756914 2.538267 0.000000 20 O 3.828993 2.602593 2.960346 1.296220 0.000000 21 O 4.084356 4.113227 4.596192 3.078932 3.661493 22 O 4.949063 4.662607 4.984210 2.822532 3.329822 23 H 5.579273 5.116787 5.684199 3.510629 3.722560 21 22 23 21 O 0.000000 22 O 1.421881 0.000000 23 H 1.871435 0.963068 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 -0.969150 0.779588 2.049355 2 6 0 -1.043145 -0.271054 1.781010 3 1 0 -0.283001 -0.821017 2.334317 4 1 0 -2.022673 -0.647164 2.073190 5 6 0 -0.836133 -0.465252 0.292238 6 6 0 0.550151 0.014434 -0.190031 7 1 0 0.462753 0.239303 -1.258043 8 6 0 1.665117 -1.005732 0.023171 9 1 0 1.381480 -1.927920 -0.480669 10 1 0 1.746108 -1.234869 1.088294 11 6 0 3.011251 -0.536188 -0.515054 12 1 0 3.362414 0.349682 0.009616 13 1 0 2.940560 -0.295225 -1.577196 14 1 0 3.760354 -1.318981 -0.400383 15 6 0 -1.149393 -1.887285 -0.147543 16 1 0 -0.567378 -2.600471 0.433099 17 1 0 -0.938685 -2.031286 -1.205884 18 1 0 -2.205879 -2.089129 0.024064 19 8 0 -1.870650 0.404393 -0.311747 20 8 0 -1.883867 0.360179 -1.607145 21 8 0 0.998695 1.171122 0.499923 22 8 0 0.181724 2.283903 0.159302 23 1 0 0.738798 2.747167 -0.475170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6061778 1.0638035 0.8910439 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 618.5916068909 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 = 618.5755102035 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: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002013 -0.000385 -0.000615 Ang= 0.25 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) = -537.180533115 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000009510 -0.000045287 0.000016728 2 6 -0.000031526 0.000028871 0.000054214 3 1 -0.000034288 0.000028147 -0.000015017 4 1 0.000047695 0.000014076 -0.000001093 5 6 0.000121552 -0.000022228 -0.000001988 6 6 -0.000180768 0.000073547 0.000029539 7 1 0.000048469 0.000003803 0.000027287 8 6 0.000003857 -0.000029306 -0.000024502 9 1 0.000017730 0.000048169 0.000023426 10 1 -0.000021451 0.000013252 -0.000038056 11 6 0.000052342 -0.000008973 0.000001419 12 1 0.000006596 -0.000029122 -0.000034274 13 1 -0.000006218 -0.000001447 0.000056080 14 1 -0.000032366 0.000042453 -0.000004403 15 6 -0.000050591 -0.000040173 -0.000012840 16 1 -0.000041791 0.000026005 -0.000028695 17 1 -0.000006179 -0.000008506 0.000038818 18 1 0.000060072 0.000003082 -0.000006155 19 8 -0.000022287 -0.000051249 -0.000452693 20 8 0.000015544 0.000032611 0.000431240 21 8 0.000085084 -0.000059970 -0.000055648 22 8 0.000102385 0.000114389 -0.000169509 23 1 -0.000124351 -0.000132143 0.000166122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452693 RMS 0.000094931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431577 RMS 0.000052712 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.43D-06 DEPred=-2.47D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 7.5557D-01 5.3797D-02 Trust test= 9.86D-01 RLast= 1.79D-02 DXMaxT set to 4.49D-01 ITU= 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00191 0.00311 0.00342 0.00392 0.00441 Eigenvalues --- 0.00500 0.00857 0.01059 0.03538 0.03928 Eigenvalues --- 0.04324 0.04835 0.05134 0.05450 0.05534 Eigenvalues --- 0.05565 0.05637 0.05773 0.05783 0.06328 Eigenvalues --- 0.07690 0.07822 0.08398 0.12257 0.15451 Eigenvalues --- 0.15878 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16034 0.16146 0.16317 0.17215 Eigenvalues --- 0.17622 0.18120 0.21701 0.23808 0.25755 Eigenvalues --- 0.26847 0.28986 0.29226 0.29718 0.30234 Eigenvalues --- 0.32079 0.33862 0.33957 0.34072 0.34152 Eigenvalues --- 0.34240 0.34251 0.34290 0.34327 0.34372 Eigenvalues --- 0.34513 0.34626 0.35152 0.35220 0.38346 Eigenvalues --- 0.42231 0.52641 0.63394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.70447058D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95687 0.02024 -0.03549 0.02431 0.03408 Iteration 1 RMS(Cart)= 0.00176478 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000178 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 2.05393 -0.00004 -0.00003 -0.00011 -0.00014 2.05379 R2 2.05835 -0.00005 -0.00003 -0.00012 -0.00015 2.05820 R3 2.05824 -0.00005 -0.00003 -0.00012 -0.00016 2.05809 R4 2.86405 0.00006 0.00003 0.00015 0.00019 2.86424 R5 2.91806 -0.00003 -0.00004 -0.00012 -0.00016 2.91790 R6 2.87444 0.00003 0.00000 0.00005 0.00005 2.87450 R7 2.79737 0.00000 -0.00002 0.00009 0.00007 2.79744 R8 2.06910 -0.00003 -0.00005 -0.00008 -0.00013 2.06898 R9 2.88413 -0.00001 0.00003 -0.00005 -0.00001 2.88412 R10 2.68258 -0.00007 -0.00008 -0.00007 -0.00015 2.68244 R11 2.05688 -0.00006 -0.00003 -0.00015 -0.00018 2.05671 R12 2.06452 -0.00004 -0.00003 -0.00010 -0.00013 2.06439 R13 2.87973 0.00001 -0.00001 0.00006 0.00005 2.87978 R14 2.05569 -0.00004 -0.00003 -0.00012 -0.00015 2.05554 R15 2.06249 -0.00005 -0.00003 -0.00015 -0.00018 2.06231 R16 2.05891 -0.00005 -0.00004 -0.00013 -0.00017 2.05874 R17 2.05670 -0.00005 -0.00003 -0.00014 -0.00017 2.05652 R18 2.05730 -0.00004 -0.00003 -0.00009 -0.00012 2.05719 R19 2.05829 -0.00006 -0.00004 -0.00015 -0.00019 2.05810 R20 2.44950 -0.00043 -0.00019 -0.00040 -0.00059 2.44892 R21 2.68697 0.00000 -0.00002 0.00002 0.00000 2.68697 R22 1.81993 -0.00024 -0.00011 -0.00038 -0.00049 1.81944 A1 1.89140 -0.00002 -0.00002 -0.00009 -0.00011 1.89130 A2 1.90582 -0.00002 -0.00001 -0.00008 -0.00009 1.90574 A3 1.93594 0.00004 0.00002 0.00028 0.00030 1.93624 A4 1.89335 -0.00001 -0.00004 -0.00007 -0.00011 1.89325 A5 1.91662 0.00000 0.00006 -0.00010 -0.00004 1.91658 A6 1.91995 0.00001 -0.00001 0.00004 0.00003 1.91998 A7 1.97100 0.00002 0.00002 0.00020 0.00021 1.97121 A8 1.95591 -0.00001 0.00001 -0.00002 -0.00001 1.95590 A9 1.80294 0.00000 -0.00001 -0.00001 -0.00002 1.80292 A10 1.96601 0.00002 -0.00005 0.00021 0.00016 1.96617 A11 1.89386 -0.00001 -0.00004 0.00010 0.00006 1.89392 A12 1.86223 -0.00001 0.00008 -0.00055 -0.00046 1.86177 A13 1.87211 0.00002 0.00002 0.00037 0.00039 1.87250 A14 1.98731 0.00000 -0.00010 0.00010 0.00000 1.98731 A15 1.96599 0.00006 -0.00002 0.00045 0.00044 1.96643 A16 1.90906 -0.00001 -0.00002 -0.00022 -0.00024 1.90882 A17 1.90918 -0.00002 -0.00007 -0.00016 -0.00024 1.90894 A18 1.81927 -0.00005 0.00020 -0.00059 -0.00039 1.81887 A19 1.88735 -0.00001 -0.00001 -0.00007 -0.00009 1.88726 A20 1.90768 -0.00002 0.00002 -0.00016 -0.00014 1.90754 A21 1.97146 0.00003 0.00004 0.00019 0.00023 1.97170 A22 1.86807 0.00000 -0.00005 0.00004 -0.00001 1.86807 A23 1.90472 -0.00001 -0.00003 -0.00005 -0.00008 1.90464 A24 1.92142 0.00000 0.00002 0.00004 0.00006 1.92147 A25 1.94521 0.00003 0.00001 0.00021 0.00022 1.94543 A26 1.93321 -0.00002 -0.00001 -0.00013 -0.00014 1.93306 A27 1.92709 0.00000 0.00005 -0.00002 0.00002 1.92711 A28 1.88650 -0.00001 -0.00002 -0.00010 -0.00012 1.88639 A29 1.88849 -0.00002 -0.00003 0.00000 -0.00002 1.88846 A30 1.88134 0.00001 0.00000 0.00004 0.00004 1.88138 A31 1.92648 0.00001 0.00000 0.00005 0.00005 1.92653 A32 1.94428 0.00002 0.00003 0.00007 0.00010 1.94438 A33 1.90440 0.00000 0.00002 -0.00002 0.00000 1.90440 A34 1.90547 -0.00001 -0.00003 -0.00001 -0.00004 1.90543 A35 1.88937 -0.00001 -0.00003 -0.00008 -0.00011 1.88927 A36 1.89271 -0.00001 0.00000 -0.00001 -0.00001 1.89270 A37 1.97669 0.00002 0.00013 0.00000 0.00014 1.97683 A38 1.91740 -0.00006 -0.00001 -0.00035 -0.00036 1.91704 A39 1.77412 -0.00004 -0.00008 -0.00029 -0.00037 1.77375 D1 1.05619 -0.00001 -0.00020 0.00078 0.00059 1.05677 D2 -2.98420 0.00001 -0.00024 0.00123 0.00098 -2.98322 D3 -0.98611 0.00000 -0.00015 0.00058 0.00042 -0.98568 D4 -1.03401 -0.00001 -0.00022 0.00078 0.00055 -1.03346 D5 1.20879 0.00001 -0.00027 0.00122 0.00095 1.20974 D6 -3.07630 0.00000 -0.00018 0.00057 0.00039 -3.07591 D7 -3.11661 0.00000 -0.00020 0.00089 0.00069 -3.11592 D8 -0.87381 0.00002 -0.00025 0.00134 0.00109 -0.87273 D9 1.12428 0.00000 -0.00016 0.00069 0.00053 1.12481 D10 -2.72796 -0.00001 0.00009 0.00177 0.00187 -2.72610 D11 1.44052 0.00000 0.00017 0.00172 0.00190 1.44242 D12 -0.62628 0.00002 0.00000 0.00209 0.00209 -0.62419 D13 1.31767 -0.00001 0.00011 0.00145 0.00156 1.31923 D14 -0.79703 -0.00001 0.00019 0.00140 0.00159 -0.79545 D15 -2.86383 0.00001 0.00002 0.00176 0.00179 -2.86205 D16 -0.74012 0.00000 0.00007 0.00193 0.00200 -0.73813 D17 -2.85483 0.00000 0.00015 0.00188 0.00203 -2.85280 D18 1.36156 0.00003 -0.00003 0.00225 0.00222 1.36378 D19 -0.96052 0.00000 0.00021 -0.00054 -0.00033 -0.96084 D20 -3.08041 -0.00001 0.00023 -0.00061 -0.00038 -3.08078 D21 1.11363 -0.00001 0.00020 -0.00063 -0.00043 1.11320 D22 1.28491 0.00002 0.00020 -0.00011 0.00009 1.28501 D23 -0.83498 0.00001 0.00022 -0.00017 0.00004 -0.83493 D24 -2.92412 0.00001 0.00018 -0.00019 -0.00001 -2.92413 D25 -2.92194 0.00000 0.00018 -0.00021 -0.00004 -2.92198 D26 1.24135 0.00000 0.00019 -0.00028 -0.00009 1.24126 D27 -0.84779 0.00000 0.00016 -0.00030 -0.00014 -0.84794 D28 -3.11650 -0.00001 -0.00066 -0.00118 -0.00184 -3.11834 D29 1.07075 -0.00002 -0.00065 -0.00145 -0.00210 1.06865 D30 -1.05195 -0.00003 -0.00062 -0.00144 -0.00206 -1.05401 D31 0.98772 -0.00001 -0.00061 0.00236 0.00176 0.98948 D32 -1.04013 0.00000 -0.00055 0.00243 0.00188 -1.03825 D33 3.09755 0.00000 -0.00062 0.00237 0.00175 3.09929 D34 -1.10627 -0.00002 -0.00055 0.00198 0.00143 -1.10484 D35 -3.13412 -0.00001 -0.00049 0.00205 0.00156 -3.13257 D36 1.00356 -0.00001 -0.00056 0.00198 0.00142 1.00498 D37 3.13677 0.00003 -0.00055 0.00258 0.00202 3.13879 D38 1.10891 0.00004 -0.00049 0.00265 0.00215 1.11107 D39 -1.03659 0.00003 -0.00057 0.00258 0.00202 -1.03458 D40 -1.18247 -0.00002 -0.00120 0.00244 0.00124 -1.18122 D41 0.89778 0.00003 -0.00124 0.00309 0.00185 0.89963 D42 2.93784 -0.00002 -0.00120 0.00245 0.00125 2.93909 D43 1.10648 -0.00001 0.00010 0.00074 0.00084 1.10732 D44 -0.99458 0.00000 0.00012 0.00081 0.00094 -0.99364 D45 -3.07726 0.00000 0.00010 0.00087 0.00097 -3.07629 D46 -3.07678 0.00000 0.00009 0.00074 0.00083 -3.07596 D47 1.10534 0.00000 0.00012 0.00081 0.00093 1.10626 D48 -0.97734 0.00000 0.00009 0.00087 0.00096 -0.97638 D49 -1.03136 0.00000 0.00002 0.00078 0.00081 -1.03055 D50 -3.13243 0.00001 0.00005 0.00086 0.00091 -3.13152 D51 1.06808 0.00001 0.00003 0.00091 0.00094 1.06902 D52 -1.77403 -0.00001 -0.00187 0.00077 -0.00109 -1.77513 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006742 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-5.201003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.965402 0.747796 2.071058 2 6 0 -1.043292 -0.297232 1.782920 3 1 0 -0.287354 -0.860754 2.328133 4 1 0 -2.025256 -0.674220 2.065320 5 6 0 -0.832720 -0.464980 0.291333 6 6 0 0.557309 0.016264 -0.178171 7 1 0 0.474057 0.263114 -1.241582 8 6 0 1.665921 -1.014392 0.016881 9 1 0 1.378927 -1.923895 -0.507497 10 1 0 1.741773 -1.266672 1.077069 11 6 0 3.016627 -0.541235 -0.506601 12 1 0 3.371523 0.330645 0.038429 13 1 0 2.950704 -0.276446 -1.563263 14 1 0 3.760582 -1.330851 -0.407015 15 6 0 -1.152430 -1.876893 -0.175663 16 1 0 -0.575968 -2.603882 0.393108 17 1 0 -0.939640 -2.002434 -1.235873 18 1 0 -2.210346 -2.076148 -0.010601 19 8 0 -1.861124 0.420850 -0.299520 20 8 0 -1.869343 0.402392 -1.595273 21 8 0 1.011507 1.156032 0.535670 22 8 0 0.200692 2.279742 0.216913 23 1 0 0.761349 2.752992 -0.406544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086819 0.000000 3 H 1.764446 1.089154 0.000000 4 H 1.773543 1.089093 1.767532 0.000000 5 C 2.157742 1.515688 2.145371 2.147779 0.000000 6 C 2.812973 2.550702 2.786427 3.489937 1.544089 7 H 3.644248 3.429861 3.819122 4.249796 2.141872 8 C 3.774760 3.312560 3.029980 4.235164 2.573011 9 H 4.391213 3.709337 3.456524 4.446295 2.767299 10 H 3.517796 3.032264 2.418117 3.939308 2.808577 11 C 4.915535 4.667375 4.365101 5.661542 3.931919 12 H 4.807756 4.788327 4.477673 5.851775 4.286332 13 H 5.439968 5.210506 5.096018 6.171306 4.217744 14 H 5.726826 5.379720 4.907933 6.326098 4.726081 15 C 3.460019 2.518588 2.837233 2.688913 1.521117 16 H 3.768411 2.733240 2.620328 2.936039 2.156660 17 H 4.301189 3.468655 3.798823 3.720295 2.169690 18 H 3.722614 2.782674 3.262631 2.511794 2.141233 19 O 2.555162 2.349691 3.320214 2.611243 1.480344 20 O 3.791886 3.547396 4.414900 3.818815 2.320820 21 O 2.536186 2.808880 2.994560 3.861552 2.467499 22 O 2.672918 3.262004 3.815515 4.134894 2.933765 23 H 3.625050 4.165855 4.651601 5.061725 3.658337 6 7 8 9 10 6 C 0.000000 7 H 1.094855 0.000000 8 C 1.526211 2.153204 0.000000 9 H 2.132541 2.478039 1.088363 0.000000 10 H 2.150467 3.053439 1.092427 1.753410 0.000000 11 C 2.543014 2.766195 1.523915 2.143318 2.158593 12 H 2.839992 3.168327 2.172249 3.058010 2.507245 13 H 2.780737 2.555070 2.166122 2.509824 3.068129 14 H 3.482534 3.746795 2.160425 2.456436 2.506434 15 C 2.550933 2.891587 2.953656 2.553447 3.212182 16 H 2.911330 3.463298 2.773823 2.257230 2.761857 17 H 2.726670 2.670446 3.055253 2.431554 3.616769 18 H 3.473641 3.767424 4.019145 3.626702 4.178220 19 O 2.455042 2.522981 3.821005 4.004874 4.209940 20 O 2.836531 2.374030 4.135748 4.140788 4.792425 21 O 1.419485 2.060286 2.325542 3.272483 2.587643 22 O 2.325209 2.503741 3.610848 4.425332 3.961294 23 H 2.753809 2.641839 3.897528 4.718566 4.395456 11 12 13 14 15 11 C 0.000000 12 H 1.087743 0.000000 13 H 1.091327 1.763822 0.000000 14 H 1.089440 1.763620 1.761983 0.000000 15 C 4.390278 5.038374 4.617637 4.948673 0.000000 16 H 4.239190 4.931525 4.656368 4.589822 1.088265 17 H 4.280069 5.064902 4.268606 4.819763 1.088617 18 H 5.470212 6.078842 5.682088 6.030306 1.089098 19 O 4.976037 5.244325 5.023640 5.889277 2.407740 20 O 5.093951 5.490065 4.867720 6.009338 2.779280 21 O 2.826226 2.549155 3.196561 3.825004 3.793053 22 O 4.051033 3.726259 4.155200 5.108667 4.388926 23 H 3.993523 3.588702 3.912642 5.066870 5.015146 16 17 18 19 20 16 H 0.000000 17 H 1.774142 0.000000 18 H 1.764278 1.766754 0.000000 19 O 3.358626 2.756483 2.537800 0.000000 20 O 3.829382 2.603210 2.961525 1.295911 0.000000 21 O 4.083792 4.113545 4.596274 3.080591 3.661719 22 O 4.948134 4.663472 4.983838 2.823697 3.330691 23 H 5.578885 5.118127 5.684042 3.511082 3.722759 21 22 23 21 O 0.000000 22 O 1.421882 0.000000 23 H 1.870996 0.962808 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 -0.970879 0.784228 2.047313 2 6 0 -1.044031 -0.266929 1.781057 3 1 0 -0.283749 -0.815118 2.335779 4 1 0 -2.023275 -0.643083 2.073824 5 6 0 -0.836420 -0.464413 0.292699 6 6 0 0.549854 0.014219 -0.190381 7 1 0 0.462574 0.238575 -1.258442 8 6 0 1.664353 -1.006415 0.022970 9 1 0 1.380782 -1.928051 -0.481716 10 1 0 1.744253 -1.236305 1.087941 11 6 0 3.011208 -0.537190 -0.513803 12 1 0 3.362929 0.347611 0.012127 13 1 0 2.941179 -0.294669 -1.575535 14 1 0 3.759546 -1.320706 -0.399904 15 6 0 -1.149924 -1.887327 -0.144140 16 1 0 -0.568197 -2.599390 0.437995 17 1 0 -0.939207 -2.033674 -1.202095 18 1 0 -2.206353 -2.088610 0.027842 19 8 0 -1.870971 0.403654 -0.313588 20 8 0 -1.882427 0.358343 -1.608655 21 8 0 0.999905 1.170856 0.498518 22 8 0 0.182393 2.283506 0.158765 23 1 0 0.738955 2.746656 -0.475846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6063509 1.0637454 0.8911868 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 618.6152352233 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 = 618.5991384471 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: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 0.000108 0.000149 Ang= 0.07 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) = -537.180533662 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000001672 0.000007055 -0.000001848 2 6 0.000008468 -0.000008058 -0.000013037 3 1 0.000010151 -0.000003417 0.000005624 4 1 -0.000006167 -0.000004153 -0.000000887 5 6 0.000063501 0.000003142 0.000010689 6 6 -0.000002075 0.000034640 0.000028102 7 1 -0.000001382 -0.000007144 -0.000006762 8 6 0.000012524 -0.000029514 -0.000006736 9 1 0.000000176 -0.000010826 -0.000002960 10 1 -0.000001332 -0.000006458 0.000010238 11 6 -0.000012062 -0.000008078 0.000010488 12 1 0.000008401 0.000007300 -0.000000268 13 1 -0.000001503 0.000009788 -0.000010343 14 1 -0.000001795 -0.000006195 0.000001454 15 6 -0.000006591 -0.000010654 0.000010761 16 1 0.000008311 -0.000014260 0.000000142 17 1 0.000001569 0.000001738 -0.000002662 18 1 -0.000005423 0.000002205 0.000004645 19 8 -0.000028385 0.000024104 -0.000179288 20 8 -0.000004141 0.000014099 0.000151281 21 8 -0.000025302 -0.000047077 0.000007467 22 8 -0.000006185 0.000030128 -0.000012417 23 1 -0.000012431 0.000021633 -0.000003681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179288 RMS 0.000032021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151259 RMS 0.000019752 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 2 3 4 5 6 7 8 9 DE= -5.47D-07 DEPred=-5.20D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.82D-03 DXMaxT set to 4.49D-01 ITU= 0 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00190 0.00306 0.00345 0.00390 0.00437 Eigenvalues --- 0.00513 0.00834 0.01035 0.03538 0.03951 Eigenvalues --- 0.04352 0.04830 0.05189 0.05448 0.05535 Eigenvalues --- 0.05565 0.05635 0.05774 0.05797 0.06354 Eigenvalues --- 0.07748 0.08010 0.08401 0.12268 0.15580 Eigenvalues --- 0.15799 0.15988 0.16000 0.16000 0.16007 Eigenvalues --- 0.16013 0.16078 0.16158 0.16592 0.17213 Eigenvalues --- 0.18079 0.18613 0.21773 0.23700 0.25334 Eigenvalues --- 0.26898 0.28868 0.29154 0.29935 0.30164 Eigenvalues --- 0.32678 0.33801 0.33965 0.34026 0.34166 Eigenvalues --- 0.34234 0.34253 0.34273 0.34325 0.34392 Eigenvalues --- 0.34542 0.34692 0.34840 0.36740 0.38810 Eigenvalues --- 0.42626 0.51357 0.59175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.42503363D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00290 0.02519 -0.02559 -0.03500 0.03250 Iteration 1 RMS(Cart)= 0.00050486 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00001 -0.00001 0.00001 0.00000 2.05379 R2 2.05820 0.00001 -0.00001 0.00003 0.00001 2.05821 R3 2.05809 0.00001 -0.00002 0.00001 0.00000 2.05808 R4 2.86424 -0.00001 0.00002 -0.00005 -0.00003 2.86421 R5 2.91790 -0.00005 -0.00003 -0.00019 -0.00021 2.91769 R6 2.87450 0.00002 0.00001 0.00003 0.00004 2.87453 R7 2.79744 0.00006 -0.00001 0.00019 0.00018 2.79763 R8 2.06898 0.00001 -0.00002 0.00000 -0.00001 2.06896 R9 2.88412 0.00003 0.00002 0.00007 0.00009 2.88421 R10 2.68244 -0.00001 -0.00004 -0.00002 -0.00005 2.68238 R11 2.05671 0.00001 -0.00002 0.00002 0.00001 2.05671 R12 2.06439 0.00001 -0.00001 0.00002 0.00001 2.06440 R13 2.87978 -0.00001 0.00000 -0.00003 -0.00002 2.87976 R14 2.05554 0.00001 -0.00002 0.00002 0.00000 2.05554 R15 2.06231 0.00001 -0.00002 0.00002 0.00001 2.06232 R16 2.05874 0.00000 -0.00002 0.00000 -0.00002 2.05873 R17 2.05652 0.00001 -0.00001 0.00003 0.00002 2.05654 R18 2.05719 0.00000 -0.00001 0.00001 -0.00001 2.05718 R19 2.05810 0.00001 -0.00002 0.00001 -0.00001 2.05808 R20 2.44892 -0.00015 -0.00007 -0.00025 -0.00032 2.44860 R21 2.68697 0.00006 -0.00004 0.00020 0.00016 2.68713 R22 1.81944 0.00001 -0.00005 -0.00001 -0.00006 1.81938 A1 1.89130 0.00000 -0.00001 0.00000 -0.00001 1.89129 A2 1.90574 0.00000 -0.00001 0.00002 0.00002 1.90575 A3 1.93624 -0.00001 0.00002 -0.00003 -0.00001 1.93624 A4 1.89325 0.00000 -0.00001 0.00002 0.00001 1.89326 A5 1.91658 0.00000 0.00001 -0.00001 0.00000 1.91658 A6 1.91998 0.00000 0.00000 0.00000 -0.00001 1.91997 A7 1.97121 -0.00001 0.00000 -0.00010 -0.00010 1.97112 A8 1.95590 -0.00001 0.00000 -0.00006 -0.00006 1.95584 A9 1.80292 0.00001 0.00000 0.00001 0.00002 1.80294 A10 1.96617 0.00001 -0.00001 0.00009 0.00008 1.96625 A11 1.89392 0.00000 -0.00001 0.00008 0.00007 1.89399 A12 1.86177 0.00000 0.00002 -0.00003 -0.00001 1.86176 A13 1.87250 0.00001 0.00000 0.00008 0.00008 1.87259 A14 1.98731 -0.00003 -0.00003 -0.00015 -0.00018 1.98714 A15 1.96643 -0.00003 -0.00002 -0.00009 -0.00011 1.96631 A16 1.90882 0.00000 0.00001 -0.00003 -0.00002 1.90879 A17 1.90894 0.00000 -0.00003 0.00009 0.00006 1.90900 A18 1.81887 0.00004 0.00007 0.00011 0.00018 1.81905 A19 1.88726 0.00000 -0.00003 0.00001 -0.00002 1.88724 A20 1.90754 0.00000 0.00001 0.00000 0.00002 1.90756 A21 1.97170 0.00000 0.00004 -0.00002 0.00002 1.97172 A22 1.86807 0.00000 -0.00002 -0.00001 -0.00003 1.86803 A23 1.90464 0.00000 -0.00002 0.00000 -0.00002 1.90462 A24 1.92147 0.00000 0.00002 0.00002 0.00004 1.92151 A25 1.94543 0.00001 0.00001 0.00008 0.00010 1.94553 A26 1.93306 0.00000 -0.00001 -0.00001 -0.00002 1.93304 A27 1.92711 -0.00001 0.00001 -0.00007 -0.00006 1.92705 A28 1.88639 -0.00001 -0.00001 -0.00005 -0.00006 1.88633 A29 1.88846 0.00000 -0.00001 0.00001 0.00000 1.88846 A30 1.88138 0.00000 0.00000 0.00004 0.00003 1.88141 A31 1.92653 0.00001 -0.00001 0.00009 0.00009 1.92662 A32 1.94438 0.00000 0.00002 -0.00006 -0.00004 1.94434 A33 1.90440 -0.00001 0.00000 -0.00004 -0.00004 1.90436 A34 1.90543 0.00000 -0.00001 -0.00002 -0.00003 1.90540 A35 1.88927 0.00000 0.00000 0.00001 0.00000 1.88927 A36 1.89270 0.00000 -0.00001 0.00003 0.00002 1.89272 A37 1.97683 0.00003 0.00005 0.00005 0.00009 1.97692 A38 1.91704 0.00002 -0.00006 0.00006 0.00000 1.91704 A39 1.77375 0.00004 -0.00006 0.00021 0.00015 1.77390 D1 1.05677 0.00000 0.00001 0.00021 0.00022 1.05699 D2 -2.98322 0.00000 0.00000 0.00019 0.00020 -2.98302 D3 -0.98568 0.00000 0.00003 0.00014 0.00017 -0.98551 D4 -1.03346 0.00000 0.00000 0.00023 0.00024 -1.03322 D5 1.20974 0.00000 0.00000 0.00022 0.00022 1.20996 D6 -3.07591 0.00000 0.00002 0.00017 0.00019 -3.07572 D7 -3.11592 0.00000 0.00002 0.00021 0.00023 -3.11569 D8 -0.87273 0.00000 0.00001 0.00020 0.00021 -0.87252 D9 1.12481 0.00000 0.00003 0.00015 0.00018 1.12499 D10 -2.72610 0.00000 -0.00027 -0.00007 -0.00034 -2.72643 D11 1.44242 0.00001 -0.00026 0.00001 -0.00026 1.44216 D12 -0.62419 -0.00001 -0.00032 0.00004 -0.00028 -0.62447 D13 1.31923 0.00000 -0.00027 0.00003 -0.00024 1.31898 D14 -0.79545 0.00001 -0.00026 0.00010 -0.00016 -0.79561 D15 -2.86205 -0.00001 -0.00032 0.00013 -0.00019 -2.86223 D16 -0.73813 -0.00001 -0.00027 -0.00005 -0.00033 -0.73845 D17 -2.85280 0.00000 -0.00027 0.00002 -0.00025 -2.85304 D18 1.36378 -0.00002 -0.00032 0.00006 -0.00027 1.36352 D19 -0.96084 0.00000 -0.00009 -0.00033 -0.00041 -0.96126 D20 -3.08078 0.00000 -0.00008 -0.00032 -0.00041 -3.08119 D21 1.11320 0.00000 -0.00009 -0.00029 -0.00038 1.11282 D22 1.28501 -0.00001 -0.00009 -0.00044 -0.00053 1.28448 D23 -0.83493 -0.00001 -0.00009 -0.00043 -0.00052 -0.83545 D24 -2.92413 -0.00001 -0.00010 -0.00040 -0.00050 -2.92463 D25 -2.92198 0.00000 -0.00010 -0.00030 -0.00040 -2.92238 D26 1.24126 0.00000 -0.00010 -0.00029 -0.00039 1.24087 D27 -0.84794 0.00000 -0.00011 -0.00026 -0.00037 -0.84831 D28 -3.11834 -0.00001 -0.00020 -0.00017 -0.00038 -3.11872 D29 1.06865 0.00000 -0.00020 -0.00011 -0.00031 1.06834 D30 -1.05401 -0.00001 -0.00019 -0.00025 -0.00044 -1.05445 D31 0.98948 0.00001 -0.00028 0.00077 0.00049 0.98997 D32 -1.03825 0.00001 -0.00024 0.00078 0.00054 -1.03772 D33 3.09929 0.00001 -0.00030 0.00077 0.00046 3.09976 D34 -1.10484 0.00001 -0.00027 0.00079 0.00052 -1.10432 D35 -3.13257 0.00001 -0.00024 0.00080 0.00056 -3.13200 D36 1.00498 0.00001 -0.00029 0.00078 0.00049 1.00547 D37 3.13879 -0.00001 -0.00027 0.00065 0.00037 3.13917 D38 1.11107 -0.00001 -0.00024 0.00065 0.00041 1.11148 D39 -1.03458 -0.00001 -0.00030 0.00064 0.00034 -1.03424 D40 -1.18122 0.00000 -0.00010 0.00018 0.00008 -1.18114 D41 0.89963 0.00000 -0.00013 0.00029 0.00016 0.89978 D42 2.93909 0.00001 -0.00010 0.00035 0.00025 2.93934 D43 1.10732 0.00000 0.00012 0.00050 0.00061 1.10794 D44 -0.99364 0.00000 0.00013 0.00050 0.00063 -0.99301 D45 -3.07629 0.00000 0.00013 0.00051 0.00064 -3.07565 D46 -3.07596 0.00000 0.00009 0.00049 0.00058 -3.07537 D47 1.10626 0.00000 0.00010 0.00050 0.00060 1.10686 D48 -0.97638 0.00000 0.00010 0.00051 0.00061 -0.97578 D49 -1.03055 0.00000 0.00006 0.00049 0.00055 -1.03001 D50 -3.13152 0.00000 0.00007 0.00050 0.00057 -3.13095 D51 1.06902 0.00000 0.00007 0.00050 0.00057 1.06959 D52 -1.77513 -0.00001 -0.00006 -0.00133 -0.00140 -1.77653 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001911 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-8.423762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.965112 0.747848 2.070858 2 6 0 -1.042867 -0.297209 1.782795 3 1 0 -0.286667 -0.860543 2.327851 4 1 0 -2.024681 -0.674391 2.065447 5 6 0 -0.832629 -0.464980 0.291180 6 6 0 0.557235 0.016239 -0.178467 7 1 0 0.474018 0.262802 -1.241940 8 6 0 1.665793 -1.014493 0.016853 9 1 0 1.378940 -1.923921 -0.507738 10 1 0 1.741260 -1.266943 1.077034 11 6 0 3.016682 -0.541352 -0.506134 12 1 0 3.371808 0.330097 0.039441 13 1 0 2.950953 -0.275863 -1.562636 14 1 0 3.760366 -1.331260 -0.406938 15 6 0 -1.152462 -1.876945 -0.175641 16 1 0 -0.575591 -2.603945 0.392715 17 1 0 -0.940300 -2.002409 -1.235983 18 1 0 -2.210256 -2.076280 -0.009935 19 8 0 -1.861254 0.420856 -0.299521 20 8 0 -1.869544 0.402777 -1.595109 21 8 0 1.011224 1.156187 0.535163 22 8 0 0.200114 2.279747 0.216246 23 1 0 0.761064 2.753772 -0.406306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086817 0.000000 3 H 1.764442 1.089160 0.000000 4 H 1.773550 1.089091 1.767542 0.000000 5 C 2.157721 1.515672 2.145361 2.147758 0.000000 6 C 2.812874 2.550514 2.786135 3.489758 1.543976 7 H 3.644310 3.429806 3.818894 4.249781 2.141833 8 C 3.774447 3.312082 3.029276 4.234621 2.572807 9 H 4.391139 3.709162 3.456239 4.446037 2.767277 10 H 3.517318 3.031476 2.417063 3.938324 2.808135 11 C 4.915040 4.666769 4.364111 5.660925 3.931760 12 H 4.807292 4.787708 4.476481 5.851136 4.286352 13 H 5.439287 5.209891 5.095089 6.170799 4.217570 14 H 5.726458 5.379148 4.907048 6.325420 4.725824 15 C 3.459971 2.518540 2.837278 2.688750 1.521138 16 H 3.768609 2.733441 2.620626 2.936166 2.156746 17 H 4.301132 3.468609 3.798949 3.720075 2.169679 18 H 3.722336 2.782404 3.262431 2.511363 2.141218 19 O 2.555130 2.349769 3.320300 2.611388 1.480439 20 O 3.791621 3.547339 4.414872 3.818904 2.320837 21 O 2.535943 2.808600 2.994236 3.861283 2.467287 22 O 2.672836 3.261868 3.815397 4.134754 2.933547 23 H 3.624881 4.165911 4.651519 5.061842 3.658785 6 7 8 9 10 6 C 0.000000 7 H 1.094848 0.000000 8 C 1.526257 2.153223 0.000000 9 H 2.132567 2.477841 1.088366 0.000000 10 H 2.150525 3.053468 1.092433 1.753396 0.000000 11 C 2.543060 2.766445 1.523902 2.143292 2.158611 12 H 2.840389 3.169172 2.172307 3.058026 2.507154 13 H 2.780492 2.555038 2.166102 2.510006 3.068136 14 H 3.482528 3.746778 2.160365 2.456135 2.506611 15 C 2.550925 2.891530 2.953547 2.553526 3.211686 16 H 2.911170 3.462950 2.773344 2.256866 2.761099 17 H 2.726883 2.670489 3.055699 2.432155 3.616867 18 H 3.473622 3.767555 4.018938 3.626755 4.177440 19 O 2.455088 2.523218 3.821045 4.005021 4.209713 20 O 2.836467 2.374154 4.135903 4.141081 4.792309 21 O 1.419456 2.060296 2.325717 3.272602 2.588077 22 O 2.325253 2.503876 3.611093 4.425450 3.961704 23 H 2.754550 2.643031 3.898387 4.719415 4.396275 11 12 13 14 15 11 C 0.000000 12 H 1.087744 0.000000 13 H 1.091330 1.763790 0.000000 14 H 1.089431 1.763615 1.762002 0.000000 15 C 4.390307 5.038483 4.617926 4.948450 0.000000 16 H 4.238709 4.931061 4.656166 4.589085 1.088274 17 H 4.280780 5.065724 4.269604 4.820168 1.088614 18 H 5.470201 6.078859 5.682470 6.030008 1.089091 19 O 4.976223 5.244814 5.023766 5.889318 2.407825 20 O 5.094355 5.490793 4.868142 6.009536 2.779610 21 O 2.826270 2.549612 3.195947 3.825275 3.792976 22 O 4.051356 3.727203 4.154838 5.109122 4.388750 23 H 3.994449 3.590108 3.912979 5.067869 5.015808 16 17 18 19 20 16 H 0.000000 17 H 1.774125 0.000000 18 H 1.764280 1.766759 0.000000 19 O 3.358801 2.756326 2.537982 0.000000 20 O 3.829640 2.603342 2.962193 1.295741 0.000000 21 O 4.083732 4.113652 4.596076 3.080347 3.661217 22 O 4.948061 4.663301 4.983575 2.823248 3.329792 23 H 5.579446 5.119010 5.684651 3.511475 3.722974 21 22 23 21 O 0.000000 22 O 1.421968 0.000000 23 H 1.871155 0.962775 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 -0.970500 0.783144 2.047633 2 6 0 -1.043267 -0.267948 1.781023 3 1 0 -0.282523 -0.815982 2.335276 4 1 0 -2.022231 -0.644668 2.073991 5 6 0 -0.836095 -0.464784 0.292534 6 6 0 0.549839 0.014382 -0.190633 7 1 0 0.462424 0.238871 -1.258648 8 6 0 1.664574 -1.006119 0.022447 9 1 0 1.381332 -1.927549 -0.482807 10 1 0 1.744262 -1.236604 1.087312 11 6 0 3.011434 -0.536324 -0.513777 12 1 0 3.363213 0.347932 0.013036 13 1 0 2.941422 -0.292676 -1.575255 14 1 0 3.759719 -1.319992 -0.400665 15 6 0 -1.149394 -1.887648 -0.144687 16 1 0 -0.567012 -2.599818 0.436677 17 1 0 -0.939378 -2.033430 -1.202855 18 1 0 -2.205627 -2.089346 0.027967 19 8 0 -1.871157 0.403270 -0.313130 20 8 0 -1.882809 0.358878 -1.608059 21 8 0 0.999448 1.171025 0.498484 22 8 0 0.181315 2.283448 0.159124 23 1 0 0.737980 2.747802 -0.474465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6064315 1.0638412 0.8911706 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 618.6242959853 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 = 618.6081990663 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: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000060 -0.000140 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180533744 A.U. after 13 cycles NFock= 13 Conv=0.16D-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 0.000000456 0.000006772 -0.000000036 2 6 -0.000003240 -0.000005288 -0.000004455 3 1 0.000003765 -0.000002433 0.000004678 4 1 -0.000006738 -0.000002661 0.000002866 5 6 0.000021638 -0.000016777 0.000020700 6 6 0.000001930 0.000017621 0.000002830 7 1 0.000000444 -0.000000649 -0.000008276 8 6 0.000009566 0.000001567 0.000000718 9 1 -0.000003648 -0.000003402 -0.000006161 10 1 0.000003766 -0.000003761 0.000005190 11 6 -0.000010054 -0.000003152 0.000005026 12 1 0.000001928 0.000006926 0.000003341 13 1 0.000001066 0.000004711 -0.000009237 14 1 0.000006134 -0.000007109 0.000000034 15 6 -0.000006542 0.000004633 0.000003567 16 1 0.000002214 -0.000004518 0.000002747 17 1 0.000003315 0.000001055 -0.000008086 18 1 -0.000009883 -0.000000721 0.000001542 19 8 -0.000015457 0.000008134 -0.000016893 20 8 -0.000000225 0.000001737 0.000003551 21 8 -0.000003446 0.000006392 -0.000006314 22 8 -0.000021972 -0.000019670 0.000025515 23 1 0.000024983 0.000010593 -0.000022845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025515 RMS 0.000009441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034625 RMS 0.000005721 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 2 3 4 5 6 7 8 9 10 DE= -8.25D-08 DEPred=-8.42D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 3.29D-03 DXMaxT set to 4.49D-01 ITU= 0 0 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00181 0.00299 0.00344 0.00399 0.00438 Eigenvalues --- 0.00511 0.00885 0.01018 0.03526 0.03995 Eigenvalues --- 0.04350 0.04844 0.05227 0.05444 0.05537 Eigenvalues --- 0.05567 0.05637 0.05776 0.05797 0.06374 Eigenvalues --- 0.07758 0.07958 0.08404 0.12285 0.15337 Eigenvalues --- 0.15907 0.15978 0.16000 0.16002 0.16012 Eigenvalues --- 0.16015 0.16075 0.16290 0.16597 0.17243 Eigenvalues --- 0.18149 0.18640 0.21777 0.23824 0.25600 Eigenvalues --- 0.26918 0.28967 0.29642 0.29921 0.30840 Eigenvalues --- 0.32122 0.33795 0.33976 0.34013 0.34166 Eigenvalues --- 0.34220 0.34249 0.34272 0.34332 0.34366 Eigenvalues --- 0.34513 0.34582 0.35228 0.36192 0.38605 Eigenvalues --- 0.42604 0.55097 0.55600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.88140005D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97486 0.04250 -0.04030 0.01504 0.00790 Iteration 1 RMS(Cart)= 0.00023354 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00001 0.00000 0.00001 0.00002 2.05380 R2 2.05821 0.00001 0.00000 0.00002 0.00002 2.05823 R3 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R4 2.86421 0.00000 0.00001 0.00000 0.00000 2.86421 R5 2.91769 0.00002 0.00001 0.00001 0.00002 2.91771 R6 2.87453 0.00000 0.00001 0.00000 0.00000 2.87454 R7 2.79763 0.00002 -0.00001 0.00010 0.00009 2.79771 R8 2.06896 0.00001 0.00000 0.00001 0.00002 2.06898 R9 2.88421 0.00001 -0.00001 0.00005 0.00004 2.88425 R10 2.68238 0.00000 0.00000 -0.00001 -0.00002 2.68237 R11 2.05671 0.00001 0.00000 0.00002 0.00002 2.05673 R12 2.06440 0.00001 0.00000 0.00002 0.00002 2.06442 R13 2.87976 0.00000 0.00000 -0.00001 -0.00001 2.87975 R14 2.05554 0.00001 0.00000 0.00001 0.00002 2.05556 R15 2.06232 0.00001 0.00000 0.00002 0.00003 2.06234 R16 2.05873 0.00001 0.00000 0.00002 0.00002 2.05875 R17 2.05654 0.00001 0.00000 0.00002 0.00002 2.05655 R18 2.05718 0.00001 0.00000 0.00002 0.00002 2.05720 R19 2.05808 0.00001 0.00000 0.00002 0.00002 2.05811 R20 2.44860 0.00000 -0.00001 -0.00003 -0.00004 2.44856 R21 2.68713 -0.00001 -0.00001 0.00000 -0.00001 2.68712 R22 1.81938 0.00003 0.00000 0.00005 0.00005 1.81943 A1 1.89129 0.00000 0.00000 0.00000 0.00000 1.89128 A2 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A3 1.93624 0.00000 0.00000 -0.00003 -0.00003 1.93621 A4 1.89326 0.00000 0.00000 0.00000 0.00000 1.89326 A5 1.91658 0.00000 0.00000 0.00002 0.00002 1.91661 A6 1.91997 0.00000 0.00000 0.00000 0.00000 1.91997 A7 1.97112 0.00000 0.00001 0.00004 0.00005 1.97117 A8 1.95584 0.00000 0.00001 -0.00002 -0.00001 1.95583 A9 1.80294 0.00000 -0.00001 0.00000 0.00000 1.80293 A10 1.96625 0.00001 0.00001 0.00004 0.00005 1.96630 A11 1.89399 0.00000 -0.00001 -0.00002 -0.00003 1.89396 A12 1.86176 0.00000 0.00000 -0.00007 -0.00007 1.86169 A13 1.87259 0.00000 0.00001 -0.00001 -0.00001 1.87258 A14 1.98714 0.00001 0.00001 0.00000 0.00000 1.98714 A15 1.96631 0.00000 0.00000 0.00001 0.00001 1.96633 A16 1.90879 0.00000 0.00000 -0.00005 -0.00006 1.90874 A17 1.90900 0.00000 0.00000 -0.00001 -0.00001 1.90899 A18 1.81905 0.00000 -0.00001 0.00007 0.00006 1.81911 A19 1.88724 0.00000 0.00001 -0.00005 -0.00005 1.88719 A20 1.90756 0.00001 0.00000 0.00007 0.00006 1.90762 A21 1.97172 0.00000 -0.00001 0.00000 0.00000 1.97171 A22 1.86803 0.00000 0.00000 0.00001 0.00001 1.86804 A23 1.90462 0.00000 0.00001 -0.00003 -0.00001 1.90461 A24 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A25 1.94553 0.00000 0.00000 0.00000 0.00000 1.94553 A26 1.93304 0.00000 0.00000 0.00002 0.00002 1.93306 A27 1.92705 0.00000 0.00000 -0.00001 -0.00001 1.92705 A28 1.88633 0.00000 0.00000 -0.00002 -0.00002 1.88631 A29 1.88846 0.00000 0.00000 0.00001 0.00001 1.88847 A30 1.88141 0.00000 0.00000 0.00001 0.00000 1.88142 A31 1.92662 0.00000 0.00000 0.00002 0.00002 1.92664 A32 1.94434 0.00000 0.00000 -0.00003 -0.00003 1.94431 A33 1.90436 0.00000 0.00000 -0.00001 -0.00001 1.90436 A34 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A35 1.88927 0.00000 0.00000 0.00001 0.00001 1.88928 A36 1.89272 0.00000 0.00000 0.00002 0.00001 1.89274 A37 1.97692 0.00000 -0.00001 0.00004 0.00003 1.97696 A38 1.91704 0.00000 0.00000 -0.00002 -0.00001 1.91702 A39 1.77390 -0.00001 -0.00001 -0.00007 -0.00007 1.77382 D1 1.05699 0.00000 -0.00004 0.00007 0.00003 1.05702 D2 -2.98302 0.00000 -0.00002 0.00016 0.00014 -2.98288 D3 -0.98551 0.00000 -0.00002 0.00007 0.00004 -0.98547 D4 -1.03322 0.00000 -0.00004 0.00008 0.00004 -1.03318 D5 1.20996 0.00000 -0.00002 0.00016 0.00014 1.21010 D6 -3.07572 0.00000 -0.00002 0.00007 0.00005 -3.07567 D7 -3.11569 0.00000 -0.00004 0.00006 0.00002 -3.11568 D8 -0.87252 0.00000 -0.00002 0.00014 0.00012 -0.87240 D9 1.12499 0.00000 -0.00002 0.00005 0.00003 1.12502 D10 -2.72643 0.00000 0.00002 0.00005 0.00008 -2.72636 D11 1.44216 0.00000 0.00002 0.00013 0.00015 1.44231 D12 -0.62447 0.00000 0.00003 0.00004 0.00006 -0.62440 D13 1.31898 0.00000 0.00000 0.00000 0.00000 1.31899 D14 -0.79561 0.00000 0.00000 0.00008 0.00008 -0.79553 D15 -2.86223 0.00000 0.00001 -0.00002 -0.00001 -2.86224 D16 -0.73845 0.00000 0.00001 0.00007 0.00008 -0.73837 D17 -2.85304 0.00000 0.00000 0.00015 0.00016 -2.85289 D18 1.36352 0.00000 0.00001 0.00006 0.00007 1.36359 D19 -0.96126 0.00000 0.00005 -0.00007 -0.00002 -0.96128 D20 -3.08119 0.00000 0.00005 -0.00006 -0.00001 -3.08120 D21 1.11282 0.00000 0.00005 -0.00005 -0.00001 1.11281 D22 1.28448 0.00000 0.00007 0.00001 0.00008 1.28456 D23 -0.83545 0.00000 0.00007 0.00002 0.00009 -0.83536 D24 -2.92463 0.00000 0.00007 0.00003 0.00010 -2.92453 D25 -2.92238 0.00000 0.00006 -0.00003 0.00003 -2.92236 D26 1.24087 0.00000 0.00005 -0.00002 0.00004 1.24091 D27 -0.84831 0.00000 0.00005 -0.00001 0.00004 -0.84826 D28 -3.11872 0.00000 -0.00006 -0.00007 -0.00013 -3.11884 D29 1.06834 0.00000 -0.00006 -0.00011 -0.00017 1.06817 D30 -1.05445 0.00000 -0.00006 -0.00011 -0.00017 -1.05462 D31 0.98997 0.00000 0.00006 0.00023 0.00029 0.99027 D32 -1.03772 0.00000 0.00006 0.00022 0.00028 -1.03744 D33 3.09976 0.00000 0.00007 0.00017 0.00024 3.10000 D34 -1.10432 0.00000 0.00005 0.00029 0.00034 -1.10398 D35 -3.13200 0.00000 0.00005 0.00028 0.00033 -3.13168 D36 1.00547 0.00000 0.00006 0.00022 0.00029 1.00576 D37 3.13917 0.00000 0.00006 0.00029 0.00035 3.13952 D38 1.11148 0.00000 0.00006 0.00028 0.00034 1.11182 D39 -1.03424 0.00000 0.00007 0.00023 0.00030 -1.03393 D40 -1.18114 0.00000 -0.00015 0.00006 -0.00009 -1.18123 D41 0.89978 0.00000 -0.00014 0.00005 -0.00010 0.89969 D42 2.93934 -0.00001 -0.00016 0.00001 -0.00014 2.93920 D43 1.10794 0.00000 -0.00005 0.00028 0.00023 1.10817 D44 -0.99301 0.00000 -0.00004 0.00030 0.00025 -0.99276 D45 -3.07565 0.00000 -0.00005 0.00029 0.00024 -3.07542 D46 -3.07537 0.00000 -0.00003 0.00020 0.00016 -3.07521 D47 1.10686 0.00000 -0.00003 0.00021 0.00018 1.10704 D48 -0.97578 0.00000 -0.00004 0.00020 0.00016 -0.97561 D49 -1.03001 0.00000 -0.00003 0.00019 0.00016 -1.02985 D50 -3.13095 0.00000 -0.00003 0.00021 0.00018 -3.13078 D51 1.06959 0.00000 -0.00003 0.00020 0.00016 1.06975 D52 -1.77653 0.00000 -0.00005 0.00048 0.00043 -1.77609 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-9.943004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.544 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5211 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4804 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5263 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4195 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0924 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5239 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2957 -DE/DX = 0.0 ! ! R21 R(21,22) 1.422 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9628 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3627 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1915 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.9381 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4757 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8122 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0062 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.9368 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0614 -DE/DX = 0.0 ! ! A9 A(2,5,19) 103.3007 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.6579 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.5176 -DE/DX = 0.0 ! ! A12 A(15,5,19) 106.671 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2914 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.8545 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.6615 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.3659 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.3777 -DE/DX = 0.0 ! ! A18 A(8,6,21) 104.2239 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.1308 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.2951 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.9711 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.0304 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.1266 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0944 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.4706 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.7553 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.4119 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0788 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.201 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.7971 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3869 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4027 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.1121 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.1712 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2471 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4451 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2693 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.838 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.6369 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.5611 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -170.9144 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.4657 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.1991 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 69.3254 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.2259 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.5161 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.9916 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.4571 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -156.2132 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 82.6296 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -35.7793 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 75.5722 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -45.585 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -163.9938 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -42.3103 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -163.4674 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 78.1237 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -55.0761 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -176.5392 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 63.7598 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 73.5953 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -47.8678 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -167.5688 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -167.4403 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 71.0966 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -48.6043 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.6892 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 61.2113 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.4158 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 56.7212 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -59.4567 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 177.603 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -63.2727 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) -179.4506 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 57.609 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.861 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 63.683 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -59.2573 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -67.6744 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 51.5538 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 168.4119 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 63.48 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -56.8954 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -176.222 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -176.2059 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 63.4186 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -55.9079 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -59.015 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) -179.3904 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 61.283 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -101.7874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.965112 0.747848 2.070858 2 6 0 -1.042867 -0.297209 1.782795 3 1 0 -0.286667 -0.860543 2.327851 4 1 0 -2.024681 -0.674391 2.065447 5 6 0 -0.832629 -0.464980 0.291180 6 6 0 0.557235 0.016239 -0.178467 7 1 0 0.474018 0.262802 -1.241940 8 6 0 1.665793 -1.014493 0.016853 9 1 0 1.378940 -1.923921 -0.507738 10 1 0 1.741260 -1.266943 1.077034 11 6 0 3.016682 -0.541352 -0.506134 12 1 0 3.371808 0.330097 0.039441 13 1 0 2.950953 -0.275863 -1.562636 14 1 0 3.760366 -1.331260 -0.406938 15 6 0 -1.152462 -1.876945 -0.175641 16 1 0 -0.575591 -2.603945 0.392715 17 1 0 -0.940300 -2.002409 -1.235983 18 1 0 -2.210256 -2.076280 -0.009935 19 8 0 -1.861254 0.420856 -0.299521 20 8 0 -1.869544 0.402777 -1.595109 21 8 0 1.011224 1.156187 0.535163 22 8 0 0.200114 2.279747 0.216246 23 1 0 0.761064 2.753772 -0.406306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086817 0.000000 3 H 1.764442 1.089160 0.000000 4 H 1.773550 1.089091 1.767542 0.000000 5 C 2.157721 1.515672 2.145361 2.147758 0.000000 6 C 2.812874 2.550514 2.786135 3.489758 1.543976 7 H 3.644310 3.429806 3.818894 4.249781 2.141833 8 C 3.774447 3.312082 3.029276 4.234621 2.572807 9 H 4.391139 3.709162 3.456239 4.446037 2.767277 10 H 3.517318 3.031476 2.417063 3.938324 2.808135 11 C 4.915040 4.666769 4.364111 5.660925 3.931760 12 H 4.807292 4.787708 4.476481 5.851136 4.286352 13 H 5.439287 5.209891 5.095089 6.170799 4.217570 14 H 5.726458 5.379148 4.907048 6.325420 4.725824 15 C 3.459971 2.518540 2.837278 2.688750 1.521138 16 H 3.768609 2.733441 2.620626 2.936166 2.156746 17 H 4.301132 3.468609 3.798949 3.720075 2.169679 18 H 3.722336 2.782404 3.262431 2.511363 2.141218 19 O 2.555130 2.349769 3.320300 2.611388 1.480439 20 O 3.791621 3.547339 4.414872 3.818904 2.320837 21 O 2.535943 2.808600 2.994236 3.861283 2.467287 22 O 2.672836 3.261868 3.815397 4.134754 2.933547 23 H 3.624881 4.165911 4.651519 5.061842 3.658785 6 7 8 9 10 6 C 0.000000 7 H 1.094848 0.000000 8 C 1.526257 2.153223 0.000000 9 H 2.132567 2.477841 1.088366 0.000000 10 H 2.150525 3.053468 1.092433 1.753396 0.000000 11 C 2.543060 2.766445 1.523902 2.143292 2.158611 12 H 2.840389 3.169172 2.172307 3.058026 2.507154 13 H 2.780492 2.555038 2.166102 2.510006 3.068136 14 H 3.482528 3.746778 2.160365 2.456135 2.506611 15 C 2.550925 2.891530 2.953547 2.553526 3.211686 16 H 2.911170 3.462950 2.773344 2.256866 2.761099 17 H 2.726883 2.670489 3.055699 2.432155 3.616867 18 H 3.473622 3.767555 4.018938 3.626755 4.177440 19 O 2.455088 2.523218 3.821045 4.005021 4.209713 20 O 2.836467 2.374154 4.135903 4.141081 4.792309 21 O 1.419456 2.060296 2.325717 3.272602 2.588077 22 O 2.325253 2.503876 3.611093 4.425450 3.961704 23 H 2.754550 2.643031 3.898387 4.719415 4.396275 11 12 13 14 15 11 C 0.000000 12 H 1.087744 0.000000 13 H 1.091330 1.763790 0.000000 14 H 1.089431 1.763615 1.762002 0.000000 15 C 4.390307 5.038483 4.617926 4.948450 0.000000 16 H 4.238709 4.931061 4.656166 4.589085 1.088274 17 H 4.280780 5.065724 4.269604 4.820168 1.088614 18 H 5.470201 6.078859 5.682470 6.030008 1.089091 19 O 4.976223 5.244814 5.023766 5.889318 2.407825 20 O 5.094355 5.490793 4.868142 6.009536 2.779610 21 O 2.826270 2.549612 3.195947 3.825275 3.792976 22 O 4.051356 3.727203 4.154838 5.109122 4.388750 23 H 3.994449 3.590108 3.912979 5.067869 5.015808 16 17 18 19 20 16 H 0.000000 17 H 1.774125 0.000000 18 H 1.764280 1.766759 0.000000 19 O 3.358801 2.756326 2.537982 0.000000 20 O 3.829640 2.603342 2.962193 1.295741 0.000000 21 O 4.083732 4.113652 4.596076 3.080347 3.661217 22 O 4.948061 4.663301 4.983575 2.823248 3.329792 23 H 5.579446 5.119010 5.684651 3.511475 3.722974 21 22 23 21 O 0.000000 22 O 1.421968 0.000000 23 H 1.871155 0.962775 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 -0.970500 0.783144 2.047633 2 6 0 -1.043267 -0.267948 1.781023 3 1 0 -0.282523 -0.815982 2.335276 4 1 0 -2.022231 -0.644668 2.073991 5 6 0 -0.836095 -0.464784 0.292534 6 6 0 0.549839 0.014382 -0.190633 7 1 0 0.462424 0.238871 -1.258648 8 6 0 1.664574 -1.006119 0.022447 9 1 0 1.381332 -1.927549 -0.482807 10 1 0 1.744262 -1.236604 1.087312 11 6 0 3.011434 -0.536324 -0.513777 12 1 0 3.363213 0.347932 0.013036 13 1 0 2.941422 -0.292676 -1.575255 14 1 0 3.759719 -1.319992 -0.400665 15 6 0 -1.149394 -1.887648 -0.144687 16 1 0 -0.567012 -2.599818 0.436677 17 1 0 -0.939378 -2.033430 -1.202855 18 1 0 -2.205627 -2.089346 0.027967 19 8 0 -1.871157 0.403270 -0.313130 20 8 0 -1.882809 0.358878 -1.608059 21 8 0 0.999448 1.171025 0.498484 22 8 0 0.181315 2.283448 0.159124 23 1 0 0.737980 2.747802 -0.474465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6064315 1.0638412 0.8911706 ********************************************************************** 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 -- -19.36402 -19.31920 -19.31341 -19.31289 -10.36353 Alpha occ. eigenvalues -- -10.35222 -10.29992 -10.28949 -10.28371 -10.28136 Alpha occ. eigenvalues -- -1.30130 -1.24350 -1.03286 -0.98462 -0.89536 Alpha occ. eigenvalues -- -0.86428 -0.80500 -0.78707 -0.71668 -0.67088 Alpha occ. eigenvalues -- -0.63909 -0.61442 -0.59853 -0.57840 -0.56967 Alpha occ. eigenvalues -- -0.54895 -0.53955 -0.52598 -0.49699 -0.49423 Alpha occ. eigenvalues -- -0.48479 -0.48238 -0.47141 -0.44736 -0.44103 Alpha occ. eigenvalues -- -0.43484 -0.42849 -0.39170 -0.37744 -0.35667 Alpha occ. eigenvalues -- -0.34461 Alpha virt. eigenvalues -- 0.02734 0.03266 0.03791 0.03925 0.05034 Alpha virt. eigenvalues -- 0.05300 0.05713 0.05840 0.06361 0.07533 Alpha virt. eigenvalues -- 0.07794 0.08131 0.08790 0.09739 0.10532 Alpha virt. eigenvalues -- 0.10873 0.11161 0.11544 0.11923 0.12112 Alpha virt. eigenvalues -- 0.12285 0.12978 0.13325 0.14225 0.14417 Alpha virt. eigenvalues -- 0.14523 0.14854 0.15602 0.15699 0.15790 Alpha virt. eigenvalues -- 0.16713 0.17117 0.17841 0.18198 0.18415 Alpha virt. eigenvalues -- 0.19203 0.19341 0.20136 0.20523 0.20880 Alpha virt. eigenvalues -- 0.21543 0.21777 0.22361 0.23225 0.23525 Alpha virt. eigenvalues -- 0.23684 0.23947 0.24491 0.24758 0.25714 Alpha virt. eigenvalues -- 0.25803 0.26459 0.27051 0.27716 0.28260 Alpha virt. eigenvalues -- 0.28593 0.28940 0.29064 0.29776 0.30161 Alpha virt. eigenvalues -- 0.30402 0.31054 0.31436 0.31573 0.32238 Alpha virt. eigenvalues -- 0.32532 0.33151 0.33576 0.34172 0.34827 Alpha virt. eigenvalues -- 0.35258 0.35884 0.36160 0.36391 0.37011 Alpha virt. eigenvalues -- 0.37296 0.37919 0.38208 0.38273 0.39370 Alpha virt. eigenvalues -- 0.39419 0.39727 0.40437 0.40842 0.41227 Alpha virt. eigenvalues -- 0.41441 0.41635 0.42402 0.42592 0.42750 Alpha virt. eigenvalues -- 0.43204 0.43544 0.44083 0.44280 0.44838 Alpha virt. eigenvalues -- 0.45413 0.45844 0.46157 0.46786 0.46933 Alpha virt. eigenvalues -- 0.47437 0.47664 0.47985 0.48728 0.49731 Alpha virt. eigenvalues -- 0.49954 0.50261 0.50509 0.50958 0.51932 Alpha virt. eigenvalues -- 0.52038 0.52635 0.53492 0.53896 0.54365 Alpha virt. eigenvalues -- 0.54575 0.55305 0.55834 0.56164 0.56557 Alpha virt. eigenvalues -- 0.56932 0.57736 0.58312 0.58877 0.59466 Alpha virt. eigenvalues -- 0.59671 0.60162 0.60749 0.61999 0.62171 Alpha virt. eigenvalues -- 0.62260 0.63102 0.63709 0.64348 0.64840 Alpha virt. eigenvalues -- 0.65622 0.66383 0.66738 0.67432 0.68081 Alpha virt. eigenvalues -- 0.68861 0.68944 0.70172 0.71375 0.72033 Alpha virt. eigenvalues -- 0.72733 0.73279 0.73698 0.74803 0.75017 Alpha virt. eigenvalues -- 0.75808 0.76458 0.77140 0.77411 0.77968 Alpha virt. eigenvalues -- 0.79214 0.79593 0.79861 0.80041 0.81122 Alpha virt. eigenvalues -- 0.81510 0.81989 0.82367 0.82990 0.83151 Alpha virt. eigenvalues -- 0.83548 0.84121 0.85378 0.85549 0.85915 Alpha virt. eigenvalues -- 0.86272 0.86649 0.87135 0.88418 0.88860 Alpha virt. eigenvalues -- 0.89376 0.90442 0.90523 0.90995 0.91527 Alpha virt. eigenvalues -- 0.91714 0.92580 0.93438 0.94075 0.94402 Alpha virt. eigenvalues -- 0.95339 0.95591 0.96007 0.96857 0.97315 Alpha virt. eigenvalues -- 0.98247 0.98299 0.98784 0.99628 1.00110 Alpha virt. eigenvalues -- 1.00760 1.01525 1.02218 1.02430 1.02810 Alpha virt. eigenvalues -- 1.03494 1.03853 1.04719 1.04942 1.05654 Alpha virt. eigenvalues -- 1.05901 1.06491 1.07566 1.08185 1.08725 Alpha virt. eigenvalues -- 1.08917 1.09963 1.10323 1.10717 1.11395 Alpha virt. eigenvalues -- 1.12081 1.12460 1.13187 1.14678 1.14985 Alpha virt. eigenvalues -- 1.15876 1.16674 1.16927 1.17251 1.17905 Alpha virt. eigenvalues -- 1.18305 1.19255 1.19486 1.20491 1.21474 Alpha virt. eigenvalues -- 1.22090 1.22817 1.23522 1.24260 1.24786 Alpha virt. eigenvalues -- 1.25417 1.26282 1.26789 1.28002 1.28172 Alpha virt. eigenvalues -- 1.29287 1.29984 1.30533 1.31457 1.31670 Alpha virt. eigenvalues -- 1.33091 1.33221 1.34157 1.34442 1.35461 Alpha virt. eigenvalues -- 1.36604 1.37192 1.37574 1.38517 1.38637 Alpha virt. eigenvalues -- 1.39712 1.40335 1.41113 1.42383 1.43313 Alpha virt. eigenvalues -- 1.43376 1.44695 1.44745 1.45306 1.45866 Alpha virt. eigenvalues -- 1.46735 1.47982 1.48684 1.49634 1.50315 Alpha virt. eigenvalues -- 1.51174 1.51783 1.52048 1.52374 1.53685 Alpha virt. eigenvalues -- 1.54436 1.54955 1.55652 1.56323 1.56664 Alpha virt. eigenvalues -- 1.57411 1.57959 1.58103 1.59712 1.59755 Alpha virt. eigenvalues -- 1.60395 1.61156 1.61448 1.61952 1.62547 Alpha virt. eigenvalues -- 1.62714 1.63328 1.63677 1.64443 1.64898 Alpha virt. eigenvalues -- 1.65577 1.66305 1.66944 1.67795 1.68363 Alpha virt. eigenvalues -- 1.69081 1.70521 1.70877 1.71124 1.72411 Alpha virt. eigenvalues -- 1.72784 1.73490 1.74376 1.74904 1.76219 Alpha virt. eigenvalues -- 1.76531 1.77459 1.77812 1.78728 1.79285 Alpha virt. eigenvalues -- 1.79886 1.80268 1.81293 1.81678 1.82002 Alpha virt. eigenvalues -- 1.83184 1.83862 1.85105 1.86382 1.86817 Alpha virt. eigenvalues -- 1.88508 1.88818 1.89410 1.90404 1.90955 Alpha virt. eigenvalues -- 1.91085 1.91757 1.93180 1.94138 1.94904 Alpha virt. eigenvalues -- 1.95706 1.96088 1.96886 1.97713 1.98400 Alpha virt. eigenvalues -- 1.99535 2.00362 2.01363 2.02048 2.02767 Alpha virt. eigenvalues -- 2.04525 2.05090 2.06955 2.07385 2.09019 Alpha virt. eigenvalues -- 2.09726 2.11116 2.12341 2.12669 2.13088 Alpha virt. eigenvalues -- 2.13414 2.14404 2.14917 2.15852 2.16472 Alpha virt. eigenvalues -- 2.18113 2.18994 2.19429 2.20236 2.20619 Alpha virt. eigenvalues -- 2.21186 2.22257 2.22763 2.23954 2.24892 Alpha virt. eigenvalues -- 2.25133 2.27129 2.27536 2.28735 2.29613 Alpha virt. eigenvalues -- 2.31608 2.32761 2.33023 2.34366 2.34859 Alpha virt. eigenvalues -- 2.35932 2.36547 2.37251 2.38315 2.39372 Alpha virt. eigenvalues -- 2.40392 2.41355 2.41967 2.42693 2.44172 Alpha virt. eigenvalues -- 2.45936 2.47633 2.49854 2.50383 2.52066 Alpha virt. eigenvalues -- 2.53754 2.54676 2.54760 2.56168 2.58262 Alpha virt. eigenvalues -- 2.59920 2.60600 2.62491 2.63289 2.66481 Alpha virt. eigenvalues -- 2.66918 2.68005 2.69393 2.70763 2.71963 Alpha virt. eigenvalues -- 2.73493 2.75475 2.76231 2.80450 2.80730 Alpha virt. eigenvalues -- 2.82546 2.85032 2.85673 2.86498 2.89195 Alpha virt. eigenvalues -- 2.90680 2.93822 2.95006 2.96320 2.99293 Alpha virt. eigenvalues -- 3.01081 3.02460 3.03614 3.05437 3.07431 Alpha virt. eigenvalues -- 3.09441 3.11065 3.13518 3.14317 3.16419 Alpha virt. eigenvalues -- 3.18610 3.21566 3.22344 3.23335 3.25705 Alpha virt. eigenvalues -- 3.26230 3.28638 3.29424 3.29921 3.32328 Alpha virt. eigenvalues -- 3.33571 3.33900 3.35027 3.37225 3.38168 Alpha virt. eigenvalues -- 3.39963 3.41537 3.42617 3.45120 3.46627 Alpha virt. eigenvalues -- 3.46729 3.48515 3.49139 3.49738 3.51026 Alpha virt. eigenvalues -- 3.51785 3.52888 3.53405 3.54724 3.55651 Alpha virt. eigenvalues -- 3.56224 3.57038 3.57956 3.58857 3.60096 Alpha virt. eigenvalues -- 3.60788 3.61924 3.63372 3.65050 3.65672 Alpha virt. eigenvalues -- 3.67039 3.67421 3.68367 3.69224 3.70705 Alpha virt. eigenvalues -- 3.71638 3.73220 3.73404 3.74519 3.75363 Alpha virt. eigenvalues -- 3.75977 3.76982 3.77124 3.79052 3.79853 Alpha virt. eigenvalues -- 3.80667 3.82202 3.83053 3.85178 3.85657 Alpha virt. eigenvalues -- 3.87405 3.88624 3.90189 3.91190 3.91976 Alpha virt. eigenvalues -- 3.92937 3.94499 3.96601 3.98001 3.98498 Alpha virt. eigenvalues -- 3.99170 4.00156 4.01309 4.01957 4.03749 Alpha virt. eigenvalues -- 4.05469 4.06124 4.06586 4.07130 4.08524 Alpha virt. eigenvalues -- 4.08907 4.10133 4.12588 4.13553 4.14722 Alpha virt. eigenvalues -- 4.15735 4.15966 4.16674 4.17932 4.19390 Alpha virt. eigenvalues -- 4.21529 4.22477 4.23417 4.24629 4.25916 Alpha virt. eigenvalues -- 4.27849 4.28312 4.31226 4.31755 4.34098 Alpha virt. eigenvalues -- 4.34474 4.35816 4.37411 4.40217 4.40318 Alpha virt. eigenvalues -- 4.41076 4.42276 4.42827 4.45102 4.47637 Alpha virt. eigenvalues -- 4.48530 4.48767 4.50247 4.51207 4.52142 Alpha virt. eigenvalues -- 4.55284 4.56389 4.57781 4.59170 4.59963 Alpha virt. eigenvalues -- 4.60363 4.61864 4.62687 4.63883 4.64377 Alpha virt. eigenvalues -- 4.64677 4.66881 4.67863 4.69728 4.70801 Alpha virt. eigenvalues -- 4.71303 4.72623 4.73883 4.75777 4.76723 Alpha virt. eigenvalues -- 4.80286 4.80908 4.82647 4.83383 4.85262 Alpha virt. eigenvalues -- 4.86751 4.88359 4.88790 4.89358 4.90755 Alpha virt. eigenvalues -- 4.92289 4.94900 4.95254 4.97780 4.98549 Alpha virt. eigenvalues -- 5.00968 5.03086 5.04588 5.05134 5.06087 Alpha virt. eigenvalues -- 5.08635 5.09500 5.10634 5.12584 5.13616 Alpha virt. eigenvalues -- 5.14667 5.16485 5.17031 5.19021 5.19390 Alpha virt. eigenvalues -- 5.21744 5.21965 5.22560 5.24916 5.25613 Alpha virt. eigenvalues -- 5.27234 5.28339 5.29593 5.31253 5.33138 Alpha virt. eigenvalues -- 5.34174 5.35989 5.36826 5.39420 5.41372 Alpha virt. eigenvalues -- 5.43195 5.44190 5.44377 5.46949 5.48854 Alpha virt. eigenvalues -- 5.50381 5.51933 5.54880 5.56767 5.58520 Alpha virt. eigenvalues -- 5.60711 5.63145 5.64847 5.66925 5.69140 Alpha virt. eigenvalues -- 5.71915 5.77467 5.78688 5.80792 5.85435 Alpha virt. eigenvalues -- 5.88076 5.89344 5.92644 5.94433 5.95212 Alpha virt. eigenvalues -- 5.97595 5.97825 5.99335 6.01949 6.02985 Alpha virt. eigenvalues -- 6.04883 6.06377 6.07794 6.11136 6.13580 Alpha virt. eigenvalues -- 6.18172 6.22009 6.27482 6.31275 6.32530 Alpha virt. eigenvalues -- 6.33494 6.37199 6.37931 6.40841 6.48169 Alpha virt. eigenvalues -- 6.50575 6.52303 6.53286 6.56159 6.60115 Alpha virt. eigenvalues -- 6.60482 6.61029 6.63557 6.65209 6.68013 Alpha virt. eigenvalues -- 6.69144 6.72199 6.72964 6.74218 6.75904 Alpha virt. eigenvalues -- 6.79322 6.82337 6.84145 6.86649 6.88809 Alpha virt. eigenvalues -- 6.91961 6.95919 6.97964 6.98845 7.03453 Alpha virt. eigenvalues -- 7.04898 7.06231 7.09287 7.12855 7.15805 Alpha virt. eigenvalues -- 7.22969 7.23412 7.25058 7.29052 7.30988 Alpha virt. eigenvalues -- 7.37437 7.40793 7.46046 7.52310 7.55660 Alpha virt. eigenvalues -- 7.70621 7.76989 7.86852 7.88933 8.03908 Alpha virt. eigenvalues -- 8.28745 8.41182 8.43364 13.81999 15.58388 Alpha virt. eigenvalues -- 15.88599 16.11071 17.56123 17.78104 18.27157 Alpha virt. eigenvalues -- 18.32060 18.75903 19.73317 Beta occ. eigenvalues -- -19.35469 -19.31914 -19.31338 -19.29648 -10.36389 Beta occ. eigenvalues -- -10.35200 -10.29994 -10.28928 -10.28371 -10.28135 Beta occ. eigenvalues -- -1.27300 -1.24306 -1.03184 -0.96322 -0.88976 Beta occ. eigenvalues -- -0.85058 -0.80369 -0.78612 -0.71360 -0.66773 Beta occ. eigenvalues -- -0.63040 -0.61068 -0.58845 -0.56407 -0.55136 Beta occ. eigenvalues -- -0.54735 -0.52729 -0.50902 -0.49492 -0.48927 Beta occ. eigenvalues -- -0.48244 -0.47280 -0.46736 -0.44275 -0.43987 Beta occ. eigenvalues -- -0.43182 -0.42688 -0.38358 -0.36867 -0.33729 Beta virt. eigenvalues -- -0.02339 0.02741 0.03279 0.03791 0.03952 Beta virt. eigenvalues -- 0.05039 0.05314 0.05727 0.05863 0.06397 Beta virt. eigenvalues -- 0.07560 0.07796 0.08150 0.08828 0.09753 Beta virt. eigenvalues -- 0.10548 0.10892 0.11169 0.11571 0.11977 Beta virt. eigenvalues -- 0.12127 0.12326 0.13008 0.13374 0.14265 Beta virt. eigenvalues -- 0.14426 0.14596 0.14915 0.15615 0.15756 Beta virt. eigenvalues -- 0.15823 0.16888 0.17133 0.17916 0.18236 Beta virt. eigenvalues -- 0.18436 0.19243 0.19421 0.20156 0.20595 Beta virt. eigenvalues -- 0.20894 0.21671 0.21858 0.22803 0.23398 Beta virt. eigenvalues -- 0.23594 0.23858 0.23977 0.24565 0.24884 Beta virt. eigenvalues -- 0.25782 0.25840 0.26498 0.27130 0.27748 Beta virt. eigenvalues -- 0.28344 0.28763 0.29077 0.29181 0.30082 Beta virt. eigenvalues -- 0.30319 0.30502 0.31215 0.31465 0.31682 Beta virt. eigenvalues -- 0.32313 0.32561 0.33157 0.33669 0.34224 Beta virt. eigenvalues -- 0.34868 0.35295 0.35918 0.36168 0.36419 Beta virt. eigenvalues -- 0.37024 0.37336 0.37974 0.38233 0.38321 Beta virt. eigenvalues -- 0.39370 0.39449 0.39739 0.40465 0.40899 Beta virt. eigenvalues -- 0.41236 0.41453 0.41651 0.42403 0.42646 Beta virt. eigenvalues -- 0.42768 0.43201 0.43574 0.44122 0.44303 Beta virt. eigenvalues -- 0.44865 0.45454 0.45874 0.46178 0.46820 Beta virt. eigenvalues -- 0.47019 0.47453 0.47675 0.48014 0.48777 Beta virt. eigenvalues -- 0.49738 0.49976 0.50283 0.50566 0.50979 Beta virt. eigenvalues -- 0.51972 0.52074 0.52655 0.53502 0.53916 Beta virt. eigenvalues -- 0.54371 0.54596 0.55335 0.55857 0.56174 Beta virt. eigenvalues -- 0.56587 0.56938 0.57795 0.58331 0.58905 Beta virt. eigenvalues -- 0.59508 0.59691 0.60193 0.60851 0.62038 Beta virt. eigenvalues -- 0.62186 0.62319 0.63140 0.63763 0.64407 Beta virt. eigenvalues -- 0.64904 0.65669 0.66402 0.66796 0.67446 Beta virt. eigenvalues -- 0.68153 0.68877 0.69009 0.70196 0.71425 Beta virt. eigenvalues -- 0.72072 0.72852 0.73302 0.73753 0.74857 Beta virt. eigenvalues -- 0.75080 0.75833 0.76516 0.77223 0.77490 Beta virt. eigenvalues -- 0.77984 0.79309 0.79625 0.79913 0.80144 Beta virt. eigenvalues -- 0.81343 0.81542 0.82035 0.82525 0.83023 Beta virt. eigenvalues -- 0.83210 0.83609 0.84173 0.85398 0.85594 Beta virt. eigenvalues -- 0.85959 0.86309 0.86795 0.87233 0.88471 Beta virt. eigenvalues -- 0.88924 0.89398 0.90524 0.90598 0.91077 Beta virt. eigenvalues -- 0.91646 0.91819 0.92594 0.93454 0.94142 Beta virt. eigenvalues -- 0.94446 0.95388 0.95635 0.96035 0.96936 Beta virt. eigenvalues -- 0.97412 0.98317 0.98473 0.98846 0.99694 Beta virt. eigenvalues -- 1.00159 1.00841 1.01572 1.02266 1.02455 Beta virt. eigenvalues -- 1.02989 1.03593 1.03910 1.04773 1.04979 Beta virt. eigenvalues -- 1.05727 1.05943 1.06611 1.07586 1.08248 Beta virt. eigenvalues -- 1.08746 1.09021 1.10069 1.10374 1.10744 Beta virt. eigenvalues -- 1.11430 1.12096 1.12521 1.13230 1.14721 Beta virt. eigenvalues -- 1.14999 1.15928 1.16695 1.16965 1.17274 Beta virt. eigenvalues -- 1.18105 1.18334 1.19317 1.19509 1.20531 Beta virt. eigenvalues -- 1.21535 1.22171 1.22836 1.23544 1.24289 Beta virt. eigenvalues -- 1.24815 1.25455 1.26368 1.26845 1.28080 Beta virt. eigenvalues -- 1.28213 1.29326 1.30036 1.30581 1.31560 Beta virt. eigenvalues -- 1.31674 1.33166 1.33282 1.34195 1.34483 Beta virt. eigenvalues -- 1.35494 1.36620 1.37255 1.37621 1.38566 Beta virt. eigenvalues -- 1.38665 1.39840 1.40444 1.41132 1.42474 Beta virt. eigenvalues -- 1.43427 1.43448 1.44745 1.44836 1.45469 Beta virt. eigenvalues -- 1.45896 1.46928 1.48053 1.48807 1.49668 Beta virt. eigenvalues -- 1.50333 1.51258 1.51843 1.52195 1.52430 Beta virt. eigenvalues -- 1.53732 1.54561 1.54997 1.55711 1.56391 Beta virt. eigenvalues -- 1.56738 1.57501 1.58034 1.58129 1.59747 Beta virt. eigenvalues -- 1.59818 1.60431 1.61192 1.61485 1.62145 Beta virt. eigenvalues -- 1.62611 1.62748 1.63384 1.63728 1.64495 Beta virt. eigenvalues -- 1.64964 1.65605 1.66326 1.66991 1.67926 Beta virt. eigenvalues -- 1.68412 1.69201 1.70579 1.70915 1.71170 Beta virt. eigenvalues -- 1.72437 1.72821 1.73523 1.74491 1.75014 Beta virt. eigenvalues -- 1.76341 1.76664 1.77591 1.77848 1.78766 Beta virt. eigenvalues -- 1.79338 1.79921 1.80341 1.81344 1.81747 Beta virt. eigenvalues -- 1.82086 1.83267 1.83951 1.85158 1.86415 Beta virt. eigenvalues -- 1.86984 1.88612 1.88882 1.89498 1.90516 Beta virt. eigenvalues -- 1.91050 1.91124 1.91865 1.93372 1.94300 Beta virt. eigenvalues -- 1.94978 1.95840 1.96234 1.96991 1.97775 Beta virt. eigenvalues -- 1.98495 1.99666 2.00489 2.01458 2.02257 Beta virt. eigenvalues -- 2.02857 2.04791 2.05211 2.07076 2.07490 Beta virt. eigenvalues -- 2.09139 2.09872 2.11328 2.12405 2.12764 Beta virt. eigenvalues -- 2.13134 2.13786 2.14500 2.15027 2.16213 Beta virt. eigenvalues -- 2.16563 2.18255 2.19113 2.19658 2.20402 Beta virt. eigenvalues -- 2.21027 2.21921 2.22418 2.23234 2.24222 Beta virt. eigenvalues -- 2.25158 2.25494 2.27257 2.27842 2.28915 Beta virt. eigenvalues -- 2.30045 2.31904 2.33025 2.33488 2.34788 Beta virt. eigenvalues -- 2.34943 2.36207 2.36764 2.37382 2.38511 Beta virt. eigenvalues -- 2.39548 2.40683 2.41542 2.42271 2.43087 Beta virt. eigenvalues -- 2.44383 2.46299 2.47735 2.50220 2.50654 Beta virt. eigenvalues -- 2.52295 2.53895 2.54887 2.54950 2.56288 Beta virt. eigenvalues -- 2.58580 2.60035 2.60986 2.62737 2.63517 Beta virt. eigenvalues -- 2.66632 2.67290 2.68180 2.69768 2.71055 Beta virt. eigenvalues -- 2.72156 2.73710 2.75783 2.76507 2.80692 Beta virt. eigenvalues -- 2.80799 2.82786 2.85172 2.85876 2.86810 Beta virt. eigenvalues -- 2.89358 2.90837 2.94008 2.95198 2.96589 Beta virt. eigenvalues -- 2.99515 3.01289 3.02677 3.03722 3.05914 Beta virt. eigenvalues -- 3.07550 3.09717 3.11207 3.13683 3.14539 Beta virt. eigenvalues -- 3.16830 3.18683 3.21705 3.22534 3.23424 Beta virt. eigenvalues -- 3.25990 3.26357 3.28784 3.29496 3.30593 Beta virt. eigenvalues -- 3.32446 3.33671 3.33952 3.35528 3.37318 Beta virt. eigenvalues -- 3.38283 3.40042 3.41722 3.42944 3.45145 Beta virt. eigenvalues -- 3.46758 3.46823 3.48681 3.49298 3.49870 Beta virt. eigenvalues -- 3.51198 3.51847 3.53004 3.53496 3.54811 Beta virt. eigenvalues -- 3.55726 3.56258 3.57095 3.58025 3.58961 Beta virt. eigenvalues -- 3.60224 3.60825 3.62042 3.63459 3.65182 Beta virt. eigenvalues -- 3.65701 3.67079 3.67484 3.68400 3.69299 Beta virt. eigenvalues -- 3.70760 3.71692 3.73236 3.73458 3.74599 Beta virt. eigenvalues -- 3.75406 3.76035 3.77054 3.77152 3.79092 Beta virt. eigenvalues -- 3.79905 3.80727 3.82253 3.83093 3.85226 Beta virt. eigenvalues -- 3.85686 3.87462 3.88697 3.90241 3.91280 Beta virt. eigenvalues -- 3.92006 3.93115 3.94578 3.96692 3.98061 Beta virt. eigenvalues -- 3.98557 3.99214 4.00193 4.01368 4.02009 Beta virt. eigenvalues -- 4.03776 4.05516 4.06160 4.06614 4.07341 Beta virt. eigenvalues -- 4.08550 4.08959 4.10173 4.12615 4.13609 Beta virt. eigenvalues -- 4.14904 4.15873 4.15999 4.16786 4.18055 Beta virt. eigenvalues -- 4.19429 4.21620 4.22546 4.23469 4.24724 Beta virt. eigenvalues -- 4.25988 4.27876 4.28356 4.31317 4.31814 Beta virt. eigenvalues -- 4.34166 4.34570 4.35980 4.37542 4.40310 Beta virt. eigenvalues -- 4.40386 4.41126 4.42315 4.42907 4.45273 Beta virt. eigenvalues -- 4.47810 4.48634 4.48794 4.50305 4.51829 Beta virt. eigenvalues -- 4.52215 4.55403 4.56462 4.57863 4.59550 Beta virt. eigenvalues -- 4.60410 4.60611 4.62007 4.62894 4.64029 Beta virt. eigenvalues -- 4.64550 4.64755 4.66954 4.67982 4.69771 Beta virt. eigenvalues -- 4.70868 4.72150 4.72922 4.74007 4.75811 Beta virt. eigenvalues -- 4.77513 4.80740 4.81518 4.82722 4.83767 Beta virt. eigenvalues -- 4.85752 4.86918 4.88481 4.88914 4.89566 Beta virt. eigenvalues -- 4.91218 4.92564 4.95080 4.95377 4.97939 Beta virt. eigenvalues -- 4.98602 5.01068 5.03140 5.04780 5.05173 Beta virt. eigenvalues -- 5.06139 5.08702 5.09555 5.10814 5.12642 Beta virt. eigenvalues -- 5.13678 5.14783 5.16581 5.17118 5.19053 Beta virt. eigenvalues -- 5.19493 5.21788 5.22061 5.22673 5.24954 Beta virt. eigenvalues -- 5.25649 5.27324 5.28370 5.29647 5.31392 Beta virt. eigenvalues -- 5.33236 5.34224 5.36016 5.36918 5.39455 Beta virt. eigenvalues -- 5.41415 5.43253 5.44244 5.44406 5.46980 Beta virt. eigenvalues -- 5.48872 5.50439 5.52003 5.54903 5.56941 Beta virt. eigenvalues -- 5.58549 5.60847 5.63224 5.64924 5.66971 Beta virt. eigenvalues -- 5.69203 5.72112 5.77497 5.78770 5.81037 Beta virt. eigenvalues -- 5.85548 5.88448 5.89594 5.92908 5.94584 Beta virt. eigenvalues -- 5.95409 5.97788 5.97919 5.99378 6.02263 Beta virt. eigenvalues -- 6.04056 6.05046 6.06942 6.09049 6.11963 Beta virt. eigenvalues -- 6.13970 6.18565 6.22463 6.28698 6.32362 Beta virt. eigenvalues -- 6.33605 6.34724 6.37738 6.40967 6.42197 Beta virt. eigenvalues -- 6.48471 6.50670 6.52992 6.53739 6.57995 Beta virt. eigenvalues -- 6.60518 6.61014 6.62173 6.63977 6.65808 Beta virt. eigenvalues -- 6.68984 6.69995 6.73143 6.73909 6.74950 Beta virt. eigenvalues -- 6.77105 6.80266 6.82787 6.86058 6.90563 Beta virt. eigenvalues -- 6.92137 6.92639 6.97037 6.98511 6.99169 Beta virt. eigenvalues -- 7.04870 7.06071 7.08207 7.10557 7.13113 Beta virt. eigenvalues -- 7.16514 7.23608 7.24937 7.28309 7.29815 Beta virt. eigenvalues -- 7.31524 7.39267 7.41988 7.47351 7.54253 Beta virt. eigenvalues -- 7.56895 7.70725 7.77044 7.87350 7.89640 Beta virt. eigenvalues -- 8.05179 8.28769 8.41564 8.44024 13.84693 Beta virt. eigenvalues -- 15.58434 15.88610 16.12428 17.56128 17.78099 Beta virt. eigenvalues -- 18.27155 18.32082 18.75943 19.73356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412781 0.358894 -0.033524 0.018413 -0.001824 -0.087561 2 C 0.358894 7.214701 0.418216 0.536745 -0.952869 -0.209450 3 H -0.033524 0.418216 0.482414 -0.046790 -0.138619 -0.023293 4 H 0.018413 0.536745 -0.046790 0.464088 -0.119617 -0.024091 5 C -0.001824 -0.952869 -0.138619 -0.119617 7.922761 -0.788252 6 C -0.087561 -0.209450 -0.023293 -0.024091 -0.788252 6.856224 7 H -0.015085 0.104318 0.022780 -0.000906 -0.431495 0.331740 8 C -0.008123 -0.065422 0.013501 -0.004112 0.208525 -0.358273 9 H -0.000194 -0.004653 0.004893 -0.001781 0.069173 -0.089446 10 H -0.006646 0.009965 0.009457 -0.001006 -0.150013 0.039749 11 C -0.000544 -0.001792 0.001841 -0.000296 -0.013867 0.031115 12 H -0.000133 -0.000381 -0.000018 -0.000055 0.004391 -0.004608 13 H 0.000149 -0.001546 -0.000328 0.000079 0.014999 -0.019205 14 H 0.000112 0.000733 -0.000267 -0.000031 -0.009290 0.000102 15 C 0.028716 -0.126097 -0.034772 -0.034715 -0.627602 -0.061502 16 H 0.004277 -0.047172 -0.005028 -0.004201 0.075809 -0.021609 17 H 0.005216 0.024630 -0.006597 0.008824 -0.044394 -0.076389 18 H -0.009230 -0.034161 0.013748 -0.037767 -0.242313 0.037892 19 O 0.018017 0.038162 0.001597 0.045192 -0.492748 0.149468 20 O -0.005206 0.009470 0.000855 -0.006393 -0.177731 0.101135 21 O 0.015382 0.040762 0.024564 0.001377 -0.046759 -0.216570 22 O -0.017656 -0.009534 -0.006179 -0.000370 0.087169 -0.138402 23 H 0.002128 -0.000581 0.001133 -0.000514 -0.021912 0.013256 7 8 9 10 11 12 1 H -0.015085 -0.008123 -0.000194 -0.006646 -0.000544 -0.000133 2 C 0.104318 -0.065422 -0.004653 0.009965 -0.001792 -0.000381 3 H 0.022780 0.013501 0.004893 0.009457 0.001841 -0.000018 4 H -0.000906 -0.004112 -0.001781 -0.001006 -0.000296 -0.000055 5 C -0.431495 0.208525 0.069173 -0.150013 -0.013867 0.004391 6 C 0.331740 -0.358273 -0.089446 0.039749 0.031115 -0.004608 7 H 0.983266 -0.135142 0.040737 0.017597 -0.008138 -0.007970 8 C -0.135142 6.093175 0.411919 0.418526 -0.162012 -0.012562 9 H 0.040737 0.411919 0.511989 -0.066456 -0.040560 0.002874 10 H 0.017597 0.418526 -0.066456 0.526852 -0.041600 -0.014906 11 C -0.008138 -0.162012 -0.040560 -0.041600 6.107260 0.381122 12 H -0.007970 -0.012562 0.002874 -0.014906 0.381122 0.341006 13 H -0.028445 0.013627 -0.004336 -0.003524 0.386952 0.012173 14 H -0.009168 -0.042412 -0.027810 0.013472 0.440193 -0.008966 15 C -0.150569 0.015802 -0.037404 0.009609 -0.009167 -0.001333 16 H -0.014495 0.009949 -0.016407 -0.001483 -0.001032 -0.000112 17 H -0.047564 0.005373 -0.008078 -0.009756 -0.000957 0.000141 18 H 0.010990 0.007355 0.005033 0.003078 0.000294 0.000072 19 O 0.059555 -0.000220 -0.003524 0.010987 0.001909 0.000087 20 O -0.057582 -0.023737 -0.004938 0.000414 0.000840 -0.000244 21 O -0.070424 0.074370 -0.008848 0.006213 0.005940 -0.004189 22 O -0.027844 0.008808 -0.003157 -0.000779 -0.004053 0.001165 23 H 0.034110 -0.011129 0.000109 -0.001882 0.000098 -0.000345 13 14 15 16 17 18 1 H 0.000149 0.000112 0.028716 0.004277 0.005216 -0.009230 2 C -0.001546 0.000733 -0.126097 -0.047172 0.024630 -0.034161 3 H -0.000328 -0.000267 -0.034772 -0.005028 -0.006597 0.013748 4 H 0.000079 -0.000031 -0.034715 -0.004201 0.008824 -0.037767 5 C 0.014999 -0.009290 -0.627602 0.075809 -0.044394 -0.242313 6 C -0.019205 0.000102 -0.061502 -0.021609 -0.076389 0.037892 7 H -0.028445 -0.009168 -0.150569 -0.014495 -0.047564 0.010990 8 C 0.013627 -0.042412 0.015802 0.009949 0.005373 0.007355 9 H -0.004336 -0.027810 -0.037404 -0.016407 -0.008078 0.005033 10 H -0.003524 0.013472 0.009609 -0.001483 -0.009756 0.003078 11 C 0.386952 0.440193 -0.009167 -0.001032 -0.000957 0.000294 12 H 0.012173 -0.008966 -0.001333 -0.000112 0.000141 0.000072 13 H 0.375666 -0.001034 0.001860 0.000643 0.001162 -0.000403 14 H -0.001034 0.398813 0.003200 0.000026 0.000072 0.000192 15 C 0.001860 0.003200 7.039776 0.355154 0.422663 0.551097 16 H 0.000643 0.000026 0.355154 0.424057 0.000194 -0.041077 17 H 0.001162 0.000072 0.422663 0.000194 0.459975 -0.087882 18 H -0.000403 0.000192 0.551097 -0.041077 -0.087882 0.664968 19 O 0.000208 -0.000061 0.037776 -0.006649 0.015748 -0.018830 20 O 0.000125 0.000610 0.032573 -0.004259 0.037680 0.003283 21 O -0.001694 0.006226 -0.008614 -0.000267 -0.000395 -0.000669 22 O -0.000342 -0.000205 0.011977 0.000665 0.001282 0.000457 23 H -0.000907 0.000022 -0.000217 0.000340 -0.000115 -0.000168 19 20 21 22 23 1 H 0.018017 -0.005206 0.015382 -0.017656 0.002128 2 C 0.038162 0.009470 0.040762 -0.009534 -0.000581 3 H 0.001597 0.000855 0.024564 -0.006179 0.001133 4 H 0.045192 -0.006393 0.001377 -0.000370 -0.000514 5 C -0.492748 -0.177731 -0.046759 0.087169 -0.021912 6 C 0.149468 0.101135 -0.216570 -0.138402 0.013256 7 H 0.059555 -0.057582 -0.070424 -0.027844 0.034110 8 C -0.000220 -0.023737 0.074370 0.008808 -0.011129 9 H -0.003524 -0.004938 -0.008848 -0.003157 0.000109 10 H 0.010987 0.000414 0.006213 -0.000779 -0.001882 11 C 0.001909 0.000840 0.005940 -0.004053 0.000098 12 H 0.000087 -0.000244 -0.004189 0.001165 -0.000345 13 H 0.000208 0.000125 -0.001694 -0.000342 -0.000907 14 H -0.000061 0.000610 0.006226 -0.000205 0.000022 15 C 0.037776 0.032573 -0.008614 0.011977 -0.000217 16 H -0.006649 -0.004259 -0.000267 0.000665 0.000340 17 H 0.015748 0.037680 -0.000395 0.001282 -0.000115 18 H -0.018830 0.003283 -0.000669 0.000457 -0.000168 19 O 8.789188 -0.314571 0.008384 -0.018557 0.000366 20 O -0.314571 8.840085 0.003861 0.003163 -0.001273 21 O 0.008384 0.003861 8.938411 -0.217787 0.015821 22 O -0.018557 0.003163 -0.217787 8.471432 0.139662 23 H 0.000366 -0.001273 0.015821 0.139662 0.709287 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010869 0.000695 0.005461 -0.012805 -0.004199 -0.010060 2 C 0.000695 0.011808 -0.003698 0.002147 -0.004828 -0.002920 3 H 0.005461 -0.003698 -0.006394 0.001864 0.004848 -0.004320 4 H -0.012805 0.002147 0.001864 0.013777 -0.008910 0.007431 5 C -0.004199 -0.004828 0.004848 -0.008910 -0.085750 0.029901 6 C -0.010060 -0.002920 -0.004320 0.007431 0.029901 0.072156 7 H 0.003443 0.001583 -0.000801 -0.001086 0.016064 -0.078375 8 C 0.002887 -0.004367 0.000555 -0.002744 -0.005638 0.002344 9 H 0.000267 -0.001194 -0.000242 -0.000205 0.000952 0.006477 10 H 0.000730 -0.000707 0.000310 -0.000679 0.000478 -0.007800 11 C -0.000036 -0.000178 -0.000062 0.000011 -0.000128 -0.000691 12 H 0.000079 -0.000067 -0.000013 -0.000056 -0.000191 0.001277 13 H -0.000100 0.000132 0.000046 0.000048 -0.000888 0.001324 14 H 0.000028 -0.000085 -0.000054 0.000001 0.000172 0.001664 15 C -0.000647 -0.001529 0.001740 0.000025 0.017289 0.028538 16 H 0.001485 -0.001693 -0.000375 -0.003668 0.004199 -0.021445 17 H -0.000560 0.002605 0.000651 0.000801 0.001984 0.012701 18 H -0.000409 0.000453 -0.000753 0.002523 -0.003568 0.006368 19 O 0.001957 0.009381 0.001001 0.005018 0.011904 -0.035326 20 O -0.000473 -0.002381 0.000014 -0.001250 0.027567 0.014830 21 O 0.002896 0.000749 0.000369 -0.001138 0.004949 -0.019710 22 O -0.000891 -0.000082 -0.000189 0.000509 -0.006079 0.013118 23 H 0.000083 0.000098 0.000029 -0.000010 -0.000867 -0.002307 7 8 9 10 11 12 1 H 0.003443 0.002887 0.000267 0.000730 -0.000036 0.000079 2 C 0.001583 -0.004367 -0.001194 -0.000707 -0.000178 -0.000067 3 H -0.000801 0.000555 -0.000242 0.000310 -0.000062 -0.000013 4 H -0.001086 -0.002744 -0.000205 -0.000679 0.000011 -0.000056 5 C 0.016064 -0.005638 0.000952 0.000478 -0.000128 -0.000191 6 C -0.078375 0.002344 0.006477 -0.007800 -0.000691 0.001277 7 H 0.040564 0.008982 -0.002111 0.003913 -0.001327 -0.001601 8 C 0.008982 0.002601 -0.002744 0.000742 0.002169 -0.000063 9 H -0.002111 -0.002744 0.000360 0.000974 -0.000158 -0.000105 10 H 0.003913 0.000742 0.000974 0.004173 -0.000415 -0.000397 11 C -0.001327 0.002169 -0.000158 -0.000415 0.004254 -0.000721 12 H -0.001601 -0.000063 -0.000105 -0.000397 -0.000721 0.000847 13 H 0.000090 -0.000383 0.000109 -0.000180 0.000195 0.000075 14 H -0.001929 -0.000632 0.000128 -0.000615 -0.002134 0.000765 15 C 0.006181 -0.009172 -0.001738 -0.000966 -0.000024 -0.000062 16 H 0.003649 0.008064 -0.000911 0.001056 0.000118 0.000095 17 H -0.000788 -0.005192 -0.000533 -0.000750 -0.000216 -0.000007 18 H -0.001123 -0.002153 -0.000213 0.000024 -0.000027 -0.000036 19 O 0.013523 0.003075 -0.000343 0.000359 -0.000099 0.000043 20 O -0.019497 -0.000986 0.000621 -0.000218 0.000257 0.000012 21 O 0.004460 0.002149 0.000402 0.000723 -0.000099 0.000073 22 O -0.004958 -0.001656 -0.000125 -0.000124 0.000125 -0.000048 23 H 0.001679 0.000719 0.000047 0.000029 -0.000077 -0.000034 13 14 15 16 17 18 1 H -0.000100 0.000028 -0.000647 0.001485 -0.000560 -0.000409 2 C 0.000132 -0.000085 -0.001529 -0.001693 0.002605 0.000453 3 H 0.000046 -0.000054 0.001740 -0.000375 0.000651 -0.000753 4 H 0.000048 0.000001 0.000025 -0.003668 0.000801 0.002523 5 C -0.000888 0.000172 0.017289 0.004199 0.001984 -0.003568 6 C 0.001324 0.001664 0.028538 -0.021445 0.012701 0.006368 7 H 0.000090 -0.001929 0.006181 0.003649 -0.000788 -0.001123 8 C -0.000383 -0.000632 -0.009172 0.008064 -0.005192 -0.002153 9 H 0.000109 0.000128 -0.001738 -0.000911 -0.000533 -0.000213 10 H -0.000180 -0.000615 -0.000966 0.001056 -0.000750 0.000024 11 C 0.000195 -0.002134 -0.000024 0.000118 -0.000216 -0.000027 12 H 0.000075 0.000765 -0.000062 0.000095 -0.000007 -0.000036 13 H -0.000417 -0.000220 0.000048 -0.000167 0.000145 0.000038 14 H -0.000220 0.002895 0.000039 -0.000100 0.000129 0.000013 15 C 0.000048 0.000039 -0.011073 0.005518 -0.009669 -0.001695 16 H -0.000167 -0.000100 0.005518 0.008586 -0.000204 -0.004854 17 H 0.000145 0.000129 -0.009669 -0.000204 0.000046 0.000224 18 H 0.000038 0.000013 -0.001695 -0.004854 0.000224 0.002828 19 O -0.000071 -0.000110 -0.014431 -0.003348 0.004104 0.000754 20 O 0.000120 0.000056 -0.006750 0.004545 -0.007991 -0.005414 21 O -0.000023 -0.000169 0.001379 0.000010 0.000169 0.000081 22 O 0.000111 0.000039 -0.000603 -0.000019 -0.000026 -0.000020 23 H -0.000065 -0.000015 -0.000165 0.000007 -0.000042 -0.000013 19 20 21 22 23 1 H 0.001957 -0.000473 0.002896 -0.000891 0.000083 2 C 0.009381 -0.002381 0.000749 -0.000082 0.000098 3 H 0.001001 0.000014 0.000369 -0.000189 0.000029 4 H 0.005018 -0.001250 -0.001138 0.000509 -0.000010 5 C 0.011904 0.027567 0.004949 -0.006079 -0.000867 6 C -0.035326 0.014830 -0.019710 0.013118 -0.002307 7 H 0.013523 -0.019497 0.004460 -0.004958 0.001679 8 C 0.003075 -0.000986 0.002149 -0.001656 0.000719 9 H -0.000343 0.000621 0.000402 -0.000125 0.000047 10 H 0.000359 -0.000218 0.000723 -0.000124 0.000029 11 C -0.000099 0.000257 -0.000099 0.000125 -0.000077 12 H 0.000043 0.000012 0.000073 -0.000048 -0.000034 13 H -0.000071 0.000120 -0.000023 0.000111 -0.000065 14 H -0.000110 0.000056 -0.000169 0.000039 -0.000015 15 C -0.014431 -0.006750 0.001379 -0.000603 -0.000165 16 H -0.003348 0.004545 0.000010 -0.000019 0.000007 17 H 0.004104 -0.007991 0.000169 -0.000026 -0.000042 18 H 0.000754 -0.005414 0.000081 -0.000020 -0.000013 19 O 0.489553 -0.182997 0.000483 -0.003902 0.001889 20 O -0.182997 0.867038 -0.002235 0.005242 -0.001157 21 O 0.000483 -0.002235 0.005355 -0.000249 0.000055 22 O -0.003902 0.005242 -0.000249 0.002043 -0.001010 23 H 0.001889 -0.001157 0.000055 -0.001010 0.001924 Mulliken charges and spin densities: 1 2 1 H 0.321639 0.000699 2 C -1.302938 0.005920 3 H 0.300415 -0.000013 4 H 0.207927 0.001604 5 C 1.876476 -0.000739 6 C 0.557971 0.015176 7 H 0.399735 -0.009462 8 C -0.457787 -0.001442 9 H 0.270867 -0.000282 10 H 0.232132 0.000661 11 C -1.073547 0.000738 12 H 0.312792 -0.000133 13 H 0.254119 -0.000033 14 H 0.235471 -0.000135 15 C -1.418210 0.002232 16 H 0.292677 0.000549 17 H 0.299167 -0.002419 18 H 0.174041 -0.006971 19 O -0.321484 0.302417 20 O -0.438160 0.688953 21 O -0.565097 0.000677 22 O -0.280915 0.001205 23 H 0.122710 0.000799 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.472958 0.008209 5 C 1.876476 -0.000739 6 C 0.957706 0.005714 8 C 0.045213 -0.001063 11 C -0.271166 0.000436 15 C -0.652325 -0.006608 19 O -0.321484 0.302417 20 O -0.438160 0.688953 21 O -0.565097 0.000677 22 O -0.158205 0.002004 Electronic spatial extent (au): = 1534.4389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2292 Y= -1.8804 Z= 0.3904 Tot= 2.9424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1257 YY= -57.4066 ZZ= -62.4548 XY= 3.4327 XZ= -5.3759 YZ= -3.1776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7967 YY= 3.9225 ZZ= -1.1258 XY= 3.4327 XZ= -5.3759 YZ= -3.1776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7987 YYY= 27.2568 ZZZ= 0.2430 XYY= 4.3501 XXY= -1.3012 XXZ= 5.8226 XZZ= 1.8511 YZZ= 4.1173 YYZ= -10.7776 XYZ= -5.1042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.0650 YYYY= -524.3589 ZZZZ= -366.2860 XXXY= 12.6041 XXXZ= -0.0945 YYYX= 22.4389 YYYZ= -26.4306 ZZZX= 2.8857 ZZZY= 0.1311 XXYY= -255.4281 XXZZ= -240.8172 YYZZ= -153.2283 XXYZ= 0.1202 YYXZ= -2.6198 ZZXY= 3.4264 N-N= 6.186081990663D+02 E-N=-2.495196068131D+03 KE= 5.340816870627D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.55830 -0.19922 -0.18623 2 C(13) -0.00099 -1.11659 -0.39843 -0.37245 3 H(1) -0.00047 -2.10144 -0.74985 -0.70097 4 H(1) -0.00007 -0.33037 -0.11788 -0.11020 5 C(13) -0.01005 -11.30370 -4.03344 -3.77051 6 C(13) 0.00199 2.23364 0.79702 0.74506 7 H(1) -0.00021 -0.95152 -0.33952 -0.31739 8 C(13) -0.00061 -0.68921 -0.24593 -0.22990 9 H(1) 0.00000 0.00569 0.00203 0.00190 10 H(1) 0.00013 0.58581 0.20903 0.19541 11 C(13) 0.00051 0.57620 0.20560 0.19220 12 H(1) -0.00002 -0.07183 -0.02563 -0.02396 13 H(1) -0.00001 -0.03685 -0.01315 -0.01229 14 H(1) 0.00003 0.12624 0.04505 0.04211 15 C(13) 0.00356 3.99972 1.42720 1.33416 16 H(1) -0.00048 -2.12919 -0.75975 -0.71022 17 H(1) -0.00004 -0.19559 -0.06979 -0.06524 18 H(1) -0.00032 -1.45185 -0.51806 -0.48429 19 O(17) 0.04082 -24.74676 -8.83026 -8.25463 20 O(17) 0.04009 -24.30151 -8.67138 -8.10611 21 O(17) 0.00039 -0.23608 -0.08424 -0.07875 22 O(17) 0.00302 -1.83125 -0.65344 -0.61084 23 H(1) 0.00034 1.51144 0.53932 0.50416 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003434 -0.004468 0.007902 2 Atom -0.003272 -0.003442 0.006714 3 Atom -0.001191 -0.001615 0.002805 4 Atom -0.004443 -0.002953 0.007396 5 Atom 0.001852 -0.002120 0.000268 6 Atom 0.015803 -0.013536 -0.002268 7 Atom 0.017406 -0.010456 -0.006950 8 Atom 0.003194 -0.001641 -0.001553 9 Atom 0.001898 0.000041 -0.001939 10 Atom 0.001402 -0.000860 -0.000542 11 Atom 0.002949 -0.001420 -0.001530 12 Atom 0.001817 -0.000955 -0.000863 13 Atom 0.002325 -0.001225 -0.001101 14 Atom 0.001196 -0.000482 -0.000714 15 Atom -0.014088 0.020895 -0.006808 16 Atom -0.002047 0.003268 -0.001221 17 Atom -0.004718 0.009986 -0.005268 18 Atom -0.005748 0.009597 -0.003849 19 Atom 0.189735 0.690935 -0.880670 20 Atom 0.326076 1.167248 -1.493324 21 Atom 0.005889 -0.008253 0.002363 22 Atom 0.005294 -0.000387 -0.004907 23 Atom 0.001530 0.000857 -0.002386 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000579 0.003865 0.001321 2 Atom -0.000400 0.004786 -0.003288 3 Atom -0.000838 0.002607 -0.002004 4 Atom 0.000160 -0.000339 -0.004083 5 Atom -0.007139 0.008560 -0.006620 6 Atom 0.003456 -0.010189 -0.007303 7 Atom -0.003374 0.001627 -0.000517 8 Atom -0.001877 0.001308 -0.000512 9 Atom -0.002821 0.000696 -0.000505 10 Atom -0.001402 0.001821 -0.000873 11 Atom -0.000342 0.000211 -0.000117 12 Atom -0.000016 0.000575 0.000037 13 Atom -0.000535 -0.000374 0.000011 14 Atom -0.000624 0.000238 -0.000082 15 Atom -0.005546 0.002588 0.005570 16 Atom -0.003330 0.002046 -0.003088 17 Atom -0.007769 0.000043 -0.000987 18 Atom 0.002094 -0.000683 -0.006070 19 Atom 1.225741 -0.019561 -0.070842 20 Atom 2.153391 -0.086089 -0.101558 21 Atom 0.004578 -0.005721 -0.003544 22 Atom 0.008268 0.000447 0.002404 23 Atom 0.004450 0.001062 0.000862 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.553 -0.911 -0.852 0.7058 -0.6938 -0.1428 1 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 0.6443 0.7126 -0.2776 Bcc 0.0092 4.932 1.760 1.645 0.2944 0.1040 0.9500 Baa -0.0057 -0.762 -0.272 -0.254 0.7631 -0.4876 -0.4241 2 C(13) Bbb -0.0038 -0.504 -0.180 -0.168 0.5442 0.8389 0.0147 Bcc 0.0094 1.266 0.452 0.422 0.3486 -0.2420 0.9055 Baa -0.0026 -1.363 -0.487 -0.455 0.6945 -0.4945 -0.5226 3 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 0.5884 0.8084 0.0170 Bcc 0.0048 2.573 0.918 0.858 0.4140 -0.3193 0.8524 Baa -0.0045 -2.385 -0.851 -0.795 0.9287 -0.3579 -0.0967 4 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 0.3697 0.8743 0.3145 Bcc 0.0088 4.707 1.680 1.570 -0.0280 -0.3278 0.9443 Baa -0.0077 -1.027 -0.366 -0.343 -0.0426 0.7435 0.6674 5 C(13) Bbb -0.0075 -1.005 -0.359 -0.335 0.7651 0.4538 -0.4568 Bcc 0.0151 2.032 0.725 0.678 0.6425 -0.4912 0.5882 Baa -0.0172 -2.308 -0.823 -0.770 0.0518 0.8827 0.4671 6 C(13) Bbb -0.0043 -0.577 -0.206 -0.192 0.4655 -0.4352 0.7707 Bcc 0.0215 2.885 1.029 0.962 0.8835 0.1775 -0.4334 Baa -0.0109 -5.808 -2.072 -1.937 0.1133 0.9901 0.0832 7 H(1) Bbb -0.0070 -3.754 -1.340 -1.252 -0.0765 -0.0748 0.9943 Bcc 0.0179 9.562 3.412 3.190 0.9906 -0.1190 0.0673 Baa -0.0023 -0.308 -0.110 -0.103 0.2897 0.9464 0.1428 8 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 -0.2703 -0.0623 0.9608 Bcc 0.0042 0.561 0.200 0.187 0.9181 -0.3170 0.2378 Baa -0.0021 -1.100 -0.393 -0.367 -0.1077 0.0930 0.9898 9 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 0.5877 0.8090 -0.0121 Bcc 0.0041 2.167 0.773 0.723 0.8019 -0.5804 0.1418 Baa -0.0016 -0.875 -0.312 -0.292 -0.4236 0.2213 0.8784 10 H(1) Bbb -0.0015 -0.817 -0.291 -0.272 0.4388 0.8985 -0.0148 Bcc 0.0032 1.692 0.604 0.564 0.7925 -0.3791 0.4777 Baa -0.0016 -0.215 -0.077 -0.072 0.0013 0.5378 0.8431 11 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.0923 0.8394 -0.5356 Bcc 0.0030 0.401 0.143 0.134 0.9957 -0.0785 0.0486 Baa -0.0010 -0.539 -0.192 -0.180 -0.1645 -0.5872 0.7926 12 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 -0.1159 0.8095 0.5756 Bcc 0.0019 1.033 0.368 0.344 0.9796 -0.0028 0.2011 Baa -0.0013 -0.701 -0.250 -0.234 0.1653 0.9569 0.2387 13 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 0.0656 -0.2522 0.9655 Bcc 0.0024 1.304 0.465 0.435 0.9841 -0.1439 -0.1044 Baa -0.0007 -0.397 -0.142 -0.132 -0.0915 0.0935 0.9914 14 H(1) Bbb -0.0007 -0.367 -0.131 -0.122 0.3205 0.9454 -0.0595 Bcc 0.0014 0.764 0.273 0.255 0.9428 -0.3123 0.1165 Baa -0.0163 -2.183 -0.779 -0.728 0.9127 0.1904 -0.3617 15 C(13) Bbb -0.0064 -0.856 -0.305 -0.286 0.3857 -0.1087 0.9162 Bcc 0.0226 3.039 1.084 1.014 -0.1351 0.9757 0.1726 Baa -0.0039 -2.069 -0.738 -0.690 0.8831 0.2365 -0.4052 16 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.2259 0.5427 0.8090 Bcc 0.0066 3.521 1.256 1.174 -0.4112 0.8060 -0.4258 Baa -0.0081 -4.325 -1.543 -1.443 0.9093 0.3972 0.1244 17 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 -0.1338 -0.0040 0.9910 Bcc 0.0134 7.137 2.547 2.381 -0.3941 0.9177 -0.0495 Baa -0.0062 -3.330 -1.188 -1.111 -0.4494 0.3709 0.8127 18 H(1) Bbb -0.0060 -3.180 -1.135 -1.061 0.8850 0.0610 0.4616 Bcc 0.0122 6.510 2.323 2.172 0.1217 0.9267 -0.3556 Baa -0.8931 64.623 23.059 21.556 -0.2469 0.2331 0.9406 19 O(17) Bbb -0.8001 57.894 20.658 19.311 0.7347 -0.5879 0.3385 Bcc 1.6932 -122.518 -43.717 -40.868 0.6319 0.7746 -0.0261 Baa -1.4974 108.350 38.662 36.142 0.0482 -0.0009 0.9988 20 O(17) Bbb -1.4473 104.729 37.370 34.934 0.7706 -0.6362 -0.0377 Bcc 2.9447 -213.079 -76.032 -71.075 0.6355 0.7716 -0.0300 Baa -0.0099 0.718 0.256 0.240 -0.2139 0.9606 0.1775 21 O(17) Bbb -0.0019 0.134 0.048 0.045 0.5995 -0.0144 0.8003 Bcc 0.0118 -0.853 -0.304 -0.284 0.7713 0.2776 -0.5728 Baa -0.0075 0.541 0.193 0.181 -0.4303 0.6960 -0.5748 22 O(17) Bbb -0.0039 0.283 0.101 0.094 -0.4124 0.4149 0.8111 Bcc 0.0114 -0.824 -0.294 -0.275 0.8030 0.5860 0.1085 Baa -0.0033 -1.751 -0.625 -0.584 -0.6886 0.7133 0.1305 23 H(1) Bbb -0.0026 -1.387 -0.495 -0.463 -0.0288 -0.2067 0.9780 Bcc 0.0059 3.138 1.120 1.047 0.7246 0.6697 0.1629 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.965112 4855,0.7478484432,2.0708583707\C,-1.0428666955,-0.2972092153,1.7827945 79\H,-0.2866669029,-0.8605427231,2.3278510675\H,-2.0246814779,-0.67439 11716,2.0654466797\C,-0.832629258,-0.4649796497,0.2911796831\C,0.55723 50996,0.0162394565,-0.1784669874\H,0.4740177805,0.2628024609,-1.241939 9184\C,1.6657933622,-1.0144928575,0.0168527223\H,1.378940393,-1.923921 0869,-0.5077383449\H,1.7412604223,-1.266943465,1.0770336904\C,3.016682 0931,-0.5413515784,-0.5061338672\H,3.3718080535,0.3300966353,0.0394405 247\H,2.9509534299,-0.2758628205,-1.5626364158\H,3.7603661619,-1.33125 96924,-0.4069384036\C,-1.1524621701,-1.8769445579,-0.1756410715\H,-0.5 755911649,-2.6039452779,0.3927154072\H,-0.9402999022,-2.002408947,-1.2 35983424\H,-2.2102555653,-2.0762804187,-0.0099353541\O,-1.8612541337,0 .4208561255,-0.2995205859\O,-1.8695444696,0.4027774508,-1.5951094117\O ,1.0112239996,1.1561873546,0.5351628117\O,0.2001143445,2.2797471884,0. 2162463255\H,0.7610640855,2.7537723466,-0.4063060773\\Version=EM64L-G0 9RevD.01\State=2-A\HF=-537.1805337\S2=0.754634\S2-1=0.\S2A=0.750014\RM SD=1.590e-09\RMSF=9.441e-06\Dipole=0.8725539,-0.7476011,0.1409123\Quad rupole=-2.0289705,2.9812997,-0.9523291,2.6665338,-3.9597602,-2.2555856 \PG=C01 [X(C6H13O4)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 4 days 22 hours 41 minutes 0.7 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 01:36:05 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: "23-mhp-avtz-16ooh-p06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.9651124855,0.7478484432,2.0708583707 C,0,-1.0428666955,-0.2972092153,1.782794579 H,0,-0.2866669029,-0.8605427231,2.3278510675 H,0,-2.0246814779,-0.6743911716,2.0654466797 C,0,-0.832629258,-0.4649796497,0.2911796831 C,0,0.5572350996,0.0162394565,-0.1784669874 H,0,0.4740177805,0.2628024609,-1.2419399184 C,0,1.6657933622,-1.0144928575,0.0168527223 H,0,1.378940393,-1.9239210869,-0.5077383449 H,0,1.7412604223,-1.266943465,1.0770336904 C,0,3.0166820931,-0.5413515784,-0.5061338672 H,0,3.3718080535,0.3300966353,0.0394405247 H,0,2.9509534299,-0.2758628205,-1.5626364158 H,0,3.7603661619,-1.3312596924,-0.4069384036 C,0,-1.1524621701,-1.8769445579,-0.1756410715 H,0,-0.5755911649,-2.6039452779,0.3927154072 H,0,-0.9402999022,-2.002408947,-1.235983424 H,0,-2.2102555653,-2.0762804187,-0.0099353541 O,0,-1.8612541337,0.4208561255,-0.2995205859 O,0,-1.8695444696,0.4027774508,-1.5951094117 O,0,1.0112239996,1.1561873546,0.5351628117 O,0,0.2001143445,2.2797471884,0.2162463255 H,0,0.7610640855,2.7537723466,-0.4063060773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5157 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.544 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5211 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4804 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5263 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4195 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0924 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5239 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2957 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.422 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9628 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3627 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1915 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.9381 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4757 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8122 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0062 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.9368 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.0614 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 103.3007 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.6579 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.5176 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 106.671 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.2914 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.8545 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.6615 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.3659 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 109.3777 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 104.2239 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.1308 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.2951 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.9711 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.0304 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 109.1266 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.0944 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.4706 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.7553 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.4119 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0788 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.201 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.7971 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.3869 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.4027 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.1121 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.1712 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2471 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4451 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.2693 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.838 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.6369 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.5611 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -170.9144 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.4657 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -59.1991 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 69.3254 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.2259 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -178.5161 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -49.9916 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 64.4571 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -156.2132 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 82.6296 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) -35.7793 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 75.5722 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -45.585 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -163.9938 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -42.3103 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -163.4674 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 78.1237 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -55.0761 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -176.5392 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 63.7598 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 73.5953 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -47.8678 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -167.5688 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -167.4403 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 71.0966 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -48.6043 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -178.6892 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 61.2113 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.4158 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 56.7212 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -59.4567 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 177.603 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -63.2727 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) -179.4506 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 57.609 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 179.861 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 63.683 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -59.2573 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -67.6744 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 51.5538 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 168.4119 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 63.48 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -56.8954 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -176.222 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -176.2059 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 63.4186 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -55.9079 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -59.015 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) -179.3904 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 61.283 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -101.7874 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 -0.965112 0.747848 2.070858 2 6 0 -1.042867 -0.297209 1.782795 3 1 0 -0.286667 -0.860543 2.327851 4 1 0 -2.024681 -0.674391 2.065447 5 6 0 -0.832629 -0.464980 0.291180 6 6 0 0.557235 0.016239 -0.178467 7 1 0 0.474018 0.262802 -1.241940 8 6 0 1.665793 -1.014493 0.016853 9 1 0 1.378940 -1.923921 -0.507738 10 1 0 1.741260 -1.266943 1.077034 11 6 0 3.016682 -0.541352 -0.506134 12 1 0 3.371808 0.330097 0.039441 13 1 0 2.950953 -0.275863 -1.562636 14 1 0 3.760366 -1.331260 -0.406938 15 6 0 -1.152462 -1.876945 -0.175641 16 1 0 -0.575591 -2.603945 0.392715 17 1 0 -0.940300 -2.002409 -1.235983 18 1 0 -2.210256 -2.076280 -0.009935 19 8 0 -1.861254 0.420856 -0.299521 20 8 0 -1.869544 0.402777 -1.595109 21 8 0 1.011224 1.156187 0.535163 22 8 0 0.200114 2.279747 0.216246 23 1 0 0.761064 2.753772 -0.406306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086817 0.000000 3 H 1.764442 1.089160 0.000000 4 H 1.773550 1.089091 1.767542 0.000000 5 C 2.157721 1.515672 2.145361 2.147758 0.000000 6 C 2.812874 2.550514 2.786135 3.489758 1.543976 7 H 3.644310 3.429806 3.818894 4.249781 2.141833 8 C 3.774447 3.312082 3.029276 4.234621 2.572807 9 H 4.391139 3.709162 3.456239 4.446037 2.767277 10 H 3.517318 3.031476 2.417063 3.938324 2.808135 11 C 4.915040 4.666769 4.364111 5.660925 3.931760 12 H 4.807292 4.787708 4.476481 5.851136 4.286352 13 H 5.439287 5.209891 5.095089 6.170799 4.217570 14 H 5.726458 5.379148 4.907048 6.325420 4.725824 15 C 3.459971 2.518540 2.837278 2.688750 1.521138 16 H 3.768609 2.733441 2.620626 2.936166 2.156746 17 H 4.301132 3.468609 3.798949 3.720075 2.169679 18 H 3.722336 2.782404 3.262431 2.511363 2.141218 19 O 2.555130 2.349769 3.320300 2.611388 1.480439 20 O 3.791621 3.547339 4.414872 3.818904 2.320837 21 O 2.535943 2.808600 2.994236 3.861283 2.467287 22 O 2.672836 3.261868 3.815397 4.134754 2.933547 23 H 3.624881 4.165911 4.651519 5.061842 3.658785 6 7 8 9 10 6 C 0.000000 7 H 1.094848 0.000000 8 C 1.526257 2.153223 0.000000 9 H 2.132567 2.477841 1.088366 0.000000 10 H 2.150525 3.053468 1.092433 1.753396 0.000000 11 C 2.543060 2.766445 1.523902 2.143292 2.158611 12 H 2.840389 3.169172 2.172307 3.058026 2.507154 13 H 2.780492 2.555038 2.166102 2.510006 3.068136 14 H 3.482528 3.746778 2.160365 2.456135 2.506611 15 C 2.550925 2.891530 2.953547 2.553526 3.211686 16 H 2.911170 3.462950 2.773344 2.256866 2.761099 17 H 2.726883 2.670489 3.055699 2.432155 3.616867 18 H 3.473622 3.767555 4.018938 3.626755 4.177440 19 O 2.455088 2.523218 3.821045 4.005021 4.209713 20 O 2.836467 2.374154 4.135903 4.141081 4.792309 21 O 1.419456 2.060296 2.325717 3.272602 2.588077 22 O 2.325253 2.503876 3.611093 4.425450 3.961704 23 H 2.754550 2.643031 3.898387 4.719415 4.396275 11 12 13 14 15 11 C 0.000000 12 H 1.087744 0.000000 13 H 1.091330 1.763790 0.000000 14 H 1.089431 1.763615 1.762002 0.000000 15 C 4.390307 5.038483 4.617926 4.948450 0.000000 16 H 4.238709 4.931061 4.656166 4.589085 1.088274 17 H 4.280780 5.065724 4.269604 4.820168 1.088614 18 H 5.470201 6.078859 5.682470 6.030008 1.089091 19 O 4.976223 5.244814 5.023766 5.889318 2.407825 20 O 5.094355 5.490793 4.868142 6.009536 2.779610 21 O 2.826270 2.549612 3.195947 3.825275 3.792976 22 O 4.051356 3.727203 4.154838 5.109122 4.388750 23 H 3.994449 3.590108 3.912979 5.067869 5.015808 16 17 18 19 20 16 H 0.000000 17 H 1.774125 0.000000 18 H 1.764280 1.766759 0.000000 19 O 3.358801 2.756326 2.537982 0.000000 20 O 3.829640 2.603342 2.962193 1.295741 0.000000 21 O 4.083732 4.113652 4.596076 3.080347 3.661217 22 O 4.948061 4.663301 4.983575 2.823248 3.329792 23 H 5.579446 5.119010 5.684651 3.511475 3.722974 21 22 23 21 O 0.000000 22 O 1.421968 0.000000 23 H 1.871155 0.962775 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 -0.970500 0.783144 2.047633 2 6 0 -1.043267 -0.267948 1.781023 3 1 0 -0.282523 -0.815982 2.335276 4 1 0 -2.022231 -0.644668 2.073991 5 6 0 -0.836095 -0.464784 0.292534 6 6 0 0.549839 0.014382 -0.190633 7 1 0 0.462424 0.238871 -1.258648 8 6 0 1.664574 -1.006119 0.022447 9 1 0 1.381332 -1.927549 -0.482807 10 1 0 1.744262 -1.236604 1.087312 11 6 0 3.011434 -0.536324 -0.513777 12 1 0 3.363213 0.347932 0.013036 13 1 0 2.941422 -0.292676 -1.575255 14 1 0 3.759719 -1.319992 -0.400665 15 6 0 -1.149394 -1.887648 -0.144687 16 1 0 -0.567012 -2.599818 0.436677 17 1 0 -0.939378 -2.033430 -1.202855 18 1 0 -2.205627 -2.089346 0.027967 19 8 0 -1.871157 0.403270 -0.313130 20 8 0 -1.882809 0.358878 -1.608059 21 8 0 0.999448 1.171025 0.498484 22 8 0 0.181315 2.283448 0.159124 23 1 0 0.737980 2.747802 -0.474465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6064315 1.0638412 0.8911706 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 618.6242959853 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 = 618.6081990663 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: "23-mhp-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180533744 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 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 0.11034362D+03 **** Warning!!: The largest beta MO coefficient is 0.10416747D+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= 7.23D+01 1.22D+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= 1.20D+01 3.36D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.61D-01 1.21D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.37D-02 1.52D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.84D-04 1.20D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-06 1.74D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.19D-08 1.18D-05. 48 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.16D-10 1.25D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.92D-12 9.24D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.36D-14 1.21D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 72 vectors. Isotropic polarizability for W= 0.000000 93.98 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 -- -19.36402 -19.31920 -19.31341 -19.31289 -10.36353 Alpha occ. eigenvalues -- -10.35222 -10.29992 -10.28949 -10.28371 -10.28136 Alpha occ. eigenvalues -- -1.30130 -1.24350 -1.03286 -0.98462 -0.89536 Alpha occ. eigenvalues -- -0.86428 -0.80500 -0.78707 -0.71668 -0.67088 Alpha occ. eigenvalues -- -0.63909 -0.61442 -0.59853 -0.57840 -0.56967 Alpha occ. eigenvalues -- -0.54895 -0.53955 -0.52598 -0.49699 -0.49423 Alpha occ. eigenvalues -- -0.48479 -0.48238 -0.47141 -0.44736 -0.44103 Alpha occ. eigenvalues -- -0.43484 -0.42849 -0.39170 -0.37744 -0.35667 Alpha occ. eigenvalues -- -0.34461 Alpha virt. eigenvalues -- 0.02734 0.03266 0.03791 0.03925 0.05034 Alpha virt. eigenvalues -- 0.05300 0.05713 0.05840 0.06361 0.07533 Alpha virt. eigenvalues -- 0.07794 0.08131 0.08790 0.09739 0.10532 Alpha virt. eigenvalues -- 0.10873 0.11161 0.11544 0.11923 0.12112 Alpha virt. eigenvalues -- 0.12285 0.12978 0.13325 0.14225 0.14417 Alpha virt. eigenvalues -- 0.14523 0.14854 0.15602 0.15699 0.15790 Alpha virt. eigenvalues -- 0.16713 0.17117 0.17841 0.18198 0.18415 Alpha virt. eigenvalues -- 0.19203 0.19341 0.20136 0.20523 0.20880 Alpha virt. eigenvalues -- 0.21543 0.21777 0.22361 0.23225 0.23525 Alpha virt. eigenvalues -- 0.23684 0.23947 0.24491 0.24758 0.25714 Alpha virt. eigenvalues -- 0.25803 0.26459 0.27051 0.27716 0.28260 Alpha virt. eigenvalues -- 0.28593 0.28940 0.29064 0.29776 0.30161 Alpha virt. eigenvalues -- 0.30402 0.31054 0.31436 0.31573 0.32238 Alpha virt. eigenvalues -- 0.32532 0.33151 0.33576 0.34172 0.34827 Alpha virt. eigenvalues -- 0.35258 0.35884 0.36160 0.36391 0.37011 Alpha virt. eigenvalues -- 0.37296 0.37919 0.38208 0.38273 0.39370 Alpha virt. eigenvalues -- 0.39419 0.39727 0.40437 0.40842 0.41227 Alpha virt. eigenvalues -- 0.41441 0.41635 0.42402 0.42592 0.42750 Alpha virt. eigenvalues -- 0.43204 0.43544 0.44083 0.44280 0.44838 Alpha virt. eigenvalues -- 0.45413 0.45844 0.46157 0.46786 0.46933 Alpha virt. eigenvalues -- 0.47437 0.47664 0.47985 0.48728 0.49731 Alpha virt. eigenvalues -- 0.49954 0.50261 0.50509 0.50958 0.51932 Alpha virt. eigenvalues -- 0.52038 0.52635 0.53492 0.53896 0.54365 Alpha virt. eigenvalues -- 0.54575 0.55305 0.55834 0.56164 0.56557 Alpha virt. eigenvalues -- 0.56932 0.57736 0.58312 0.58877 0.59466 Alpha virt. eigenvalues -- 0.59671 0.60162 0.60749 0.61999 0.62171 Alpha virt. eigenvalues -- 0.62260 0.63102 0.63709 0.64348 0.64840 Alpha virt. eigenvalues -- 0.65622 0.66383 0.66738 0.67432 0.68081 Alpha virt. eigenvalues -- 0.68861 0.68944 0.70172 0.71375 0.72033 Alpha virt. eigenvalues -- 0.72733 0.73279 0.73698 0.74803 0.75017 Alpha virt. eigenvalues -- 0.75808 0.76458 0.77140 0.77411 0.77968 Alpha virt. eigenvalues -- 0.79214 0.79593 0.79861 0.80041 0.81122 Alpha virt. eigenvalues -- 0.81510 0.81989 0.82367 0.82990 0.83151 Alpha virt. eigenvalues -- 0.83548 0.84121 0.85378 0.85549 0.85915 Alpha virt. eigenvalues -- 0.86272 0.86649 0.87135 0.88418 0.88860 Alpha virt. eigenvalues -- 0.89376 0.90442 0.90523 0.90995 0.91527 Alpha virt. eigenvalues -- 0.91714 0.92580 0.93438 0.94075 0.94402 Alpha virt. eigenvalues -- 0.95339 0.95591 0.96007 0.96857 0.97315 Alpha virt. eigenvalues -- 0.98247 0.98299 0.98784 0.99628 1.00110 Alpha virt. eigenvalues -- 1.00760 1.01525 1.02218 1.02430 1.02810 Alpha virt. eigenvalues -- 1.03494 1.03853 1.04719 1.04942 1.05654 Alpha virt. eigenvalues -- 1.05901 1.06491 1.07566 1.08185 1.08725 Alpha virt. eigenvalues -- 1.08917 1.09963 1.10323 1.10717 1.11395 Alpha virt. eigenvalues -- 1.12081 1.12460 1.13187 1.14678 1.14985 Alpha virt. eigenvalues -- 1.15876 1.16674 1.16927 1.17251 1.17905 Alpha virt. eigenvalues -- 1.18305 1.19255 1.19486 1.20491 1.21474 Alpha virt. eigenvalues -- 1.22090 1.22817 1.23522 1.24260 1.24786 Alpha virt. eigenvalues -- 1.25417 1.26282 1.26789 1.28002 1.28172 Alpha virt. eigenvalues -- 1.29287 1.29984 1.30533 1.31457 1.31670 Alpha virt. eigenvalues -- 1.33091 1.33221 1.34157 1.34442 1.35461 Alpha virt. eigenvalues -- 1.36604 1.37192 1.37574 1.38517 1.38637 Alpha virt. eigenvalues -- 1.39712 1.40335 1.41113 1.42383 1.43313 Alpha virt. eigenvalues -- 1.43376 1.44695 1.44745 1.45306 1.45866 Alpha virt. eigenvalues -- 1.46735 1.47982 1.48684 1.49634 1.50315 Alpha virt. eigenvalues -- 1.51174 1.51783 1.52048 1.52374 1.53685 Alpha virt. eigenvalues -- 1.54436 1.54955 1.55652 1.56323 1.56664 Alpha virt. eigenvalues -- 1.57411 1.57959 1.58103 1.59712 1.59755 Alpha virt. eigenvalues -- 1.60395 1.61156 1.61448 1.61952 1.62547 Alpha virt. eigenvalues -- 1.62714 1.63328 1.63677 1.64443 1.64898 Alpha virt. eigenvalues -- 1.65577 1.66305 1.66944 1.67795 1.68363 Alpha virt. eigenvalues -- 1.69081 1.70521 1.70877 1.71124 1.72411 Alpha virt. eigenvalues -- 1.72784 1.73490 1.74376 1.74904 1.76219 Alpha virt. eigenvalues -- 1.76531 1.77459 1.77812 1.78728 1.79285 Alpha virt. eigenvalues -- 1.79886 1.80268 1.81293 1.81678 1.82002 Alpha virt. eigenvalues -- 1.83184 1.83862 1.85105 1.86382 1.86817 Alpha virt. eigenvalues -- 1.88508 1.88818 1.89410 1.90404 1.90955 Alpha virt. eigenvalues -- 1.91085 1.91757 1.93180 1.94138 1.94904 Alpha virt. eigenvalues -- 1.95706 1.96088 1.96886 1.97713 1.98400 Alpha virt. eigenvalues -- 1.99535 2.00362 2.01363 2.02048 2.02767 Alpha virt. eigenvalues -- 2.04525 2.05090 2.06955 2.07385 2.09019 Alpha virt. eigenvalues -- 2.09726 2.11116 2.12341 2.12669 2.13088 Alpha virt. eigenvalues -- 2.13414 2.14404 2.14917 2.15852 2.16472 Alpha virt. eigenvalues -- 2.18113 2.18994 2.19429 2.20236 2.20619 Alpha virt. eigenvalues -- 2.21186 2.22257 2.22763 2.23954 2.24892 Alpha virt. eigenvalues -- 2.25133 2.27129 2.27536 2.28735 2.29613 Alpha virt. eigenvalues -- 2.31608 2.32761 2.33023 2.34366 2.34859 Alpha virt. eigenvalues -- 2.35932 2.36547 2.37251 2.38315 2.39372 Alpha virt. eigenvalues -- 2.40392 2.41355 2.41967 2.42693 2.44172 Alpha virt. eigenvalues -- 2.45936 2.47633 2.49854 2.50383 2.52066 Alpha virt. eigenvalues -- 2.53754 2.54676 2.54760 2.56168 2.58262 Alpha virt. eigenvalues -- 2.59920 2.60600 2.62491 2.63289 2.66481 Alpha virt. eigenvalues -- 2.66918 2.68005 2.69393 2.70763 2.71963 Alpha virt. eigenvalues -- 2.73493 2.75475 2.76231 2.80450 2.80730 Alpha virt. eigenvalues -- 2.82546 2.85032 2.85673 2.86498 2.89195 Alpha virt. eigenvalues -- 2.90680 2.93822 2.95006 2.96320 2.99293 Alpha virt. eigenvalues -- 3.01081 3.02460 3.03614 3.05437 3.07431 Alpha virt. eigenvalues -- 3.09441 3.11065 3.13518 3.14317 3.16419 Alpha virt. eigenvalues -- 3.18610 3.21566 3.22344 3.23335 3.25705 Alpha virt. eigenvalues -- 3.26230 3.28638 3.29424 3.29921 3.32328 Alpha virt. eigenvalues -- 3.33571 3.33900 3.35027 3.37225 3.38168 Alpha virt. eigenvalues -- 3.39963 3.41537 3.42617 3.45120 3.46627 Alpha virt. eigenvalues -- 3.46729 3.48515 3.49139 3.49738 3.51026 Alpha virt. eigenvalues -- 3.51785 3.52888 3.53405 3.54724 3.55651 Alpha virt. eigenvalues -- 3.56224 3.57038 3.57956 3.58857 3.60096 Alpha virt. eigenvalues -- 3.60788 3.61924 3.63372 3.65050 3.65672 Alpha virt. eigenvalues -- 3.67039 3.67421 3.68367 3.69224 3.70705 Alpha virt. eigenvalues -- 3.71638 3.73220 3.73404 3.74519 3.75363 Alpha virt. eigenvalues -- 3.75977 3.76982 3.77124 3.79052 3.79853 Alpha virt. eigenvalues -- 3.80667 3.82202 3.83053 3.85178 3.85657 Alpha virt. eigenvalues -- 3.87405 3.88624 3.90189 3.91190 3.91976 Alpha virt. eigenvalues -- 3.92937 3.94499 3.96601 3.98001 3.98498 Alpha virt. eigenvalues -- 3.99170 4.00156 4.01309 4.01957 4.03749 Alpha virt. eigenvalues -- 4.05469 4.06124 4.06586 4.07130 4.08524 Alpha virt. eigenvalues -- 4.08907 4.10133 4.12588 4.13553 4.14722 Alpha virt. eigenvalues -- 4.15735 4.15966 4.16674 4.17932 4.19390 Alpha virt. eigenvalues -- 4.21529 4.22477 4.23417 4.24629 4.25916 Alpha virt. eigenvalues -- 4.27849 4.28312 4.31226 4.31755 4.34098 Alpha virt. eigenvalues -- 4.34474 4.35816 4.37411 4.40217 4.40318 Alpha virt. eigenvalues -- 4.41076 4.42276 4.42827 4.45102 4.47637 Alpha virt. eigenvalues -- 4.48530 4.48767 4.50247 4.51207 4.52142 Alpha virt. eigenvalues -- 4.55284 4.56389 4.57781 4.59170 4.59963 Alpha virt. eigenvalues -- 4.60363 4.61864 4.62687 4.63883 4.64377 Alpha virt. eigenvalues -- 4.64677 4.66881 4.67863 4.69728 4.70801 Alpha virt. eigenvalues -- 4.71303 4.72623 4.73883 4.75777 4.76723 Alpha virt. eigenvalues -- 4.80286 4.80908 4.82647 4.83383 4.85262 Alpha virt. eigenvalues -- 4.86751 4.88359 4.88790 4.89358 4.90755 Alpha virt. eigenvalues -- 4.92289 4.94900 4.95254 4.97780 4.98549 Alpha virt. eigenvalues -- 5.00968 5.03086 5.04588 5.05134 5.06087 Alpha virt. eigenvalues -- 5.08635 5.09500 5.10634 5.12584 5.13616 Alpha virt. eigenvalues -- 5.14667 5.16485 5.17031 5.19021 5.19390 Alpha virt. eigenvalues -- 5.21744 5.21965 5.22560 5.24916 5.25613 Alpha virt. eigenvalues -- 5.27234 5.28339 5.29593 5.31253 5.33138 Alpha virt. eigenvalues -- 5.34174 5.35989 5.36826 5.39420 5.41372 Alpha virt. eigenvalues -- 5.43195 5.44190 5.44377 5.46949 5.48854 Alpha virt. eigenvalues -- 5.50381 5.51933 5.54880 5.56767 5.58520 Alpha virt. eigenvalues -- 5.60711 5.63145 5.64847 5.66925 5.69140 Alpha virt. eigenvalues -- 5.71915 5.77467 5.78688 5.80792 5.85435 Alpha virt. eigenvalues -- 5.88076 5.89344 5.92644 5.94433 5.95212 Alpha virt. eigenvalues -- 5.97595 5.97825 5.99335 6.01949 6.02985 Alpha virt. eigenvalues -- 6.04883 6.06377 6.07794 6.11136 6.13580 Alpha virt. eigenvalues -- 6.18172 6.22009 6.27482 6.31275 6.32530 Alpha virt. eigenvalues -- 6.33494 6.37199 6.37931 6.40841 6.48169 Alpha virt. eigenvalues -- 6.50575 6.52303 6.53286 6.56159 6.60115 Alpha virt. eigenvalues -- 6.60482 6.61029 6.63557 6.65209 6.68013 Alpha virt. eigenvalues -- 6.69144 6.72199 6.72964 6.74218 6.75904 Alpha virt. eigenvalues -- 6.79322 6.82337 6.84145 6.86649 6.88809 Alpha virt. eigenvalues -- 6.91961 6.95919 6.97964 6.98845 7.03453 Alpha virt. eigenvalues -- 7.04898 7.06231 7.09287 7.12855 7.15805 Alpha virt. eigenvalues -- 7.22969 7.23412 7.25058 7.29052 7.30988 Alpha virt. eigenvalues -- 7.37437 7.40793 7.46046 7.52310 7.55660 Alpha virt. eigenvalues -- 7.70621 7.76989 7.86852 7.88933 8.03908 Alpha virt. eigenvalues -- 8.28745 8.41182 8.43364 13.81999 15.58388 Alpha virt. eigenvalues -- 15.88599 16.11071 17.56123 17.78104 18.27157 Alpha virt. eigenvalues -- 18.32060 18.75903 19.73317 Beta occ. eigenvalues -- -19.35469 -19.31914 -19.31338 -19.29648 -10.36389 Beta occ. eigenvalues -- -10.35200 -10.29994 -10.28928 -10.28371 -10.28135 Beta occ. eigenvalues -- -1.27300 -1.24306 -1.03184 -0.96322 -0.88976 Beta occ. eigenvalues -- -0.85058 -0.80369 -0.78612 -0.71360 -0.66773 Beta occ. eigenvalues -- -0.63040 -0.61068 -0.58845 -0.56407 -0.55136 Beta occ. eigenvalues -- -0.54735 -0.52729 -0.50902 -0.49492 -0.48927 Beta occ. eigenvalues -- -0.48244 -0.47280 -0.46736 -0.44275 -0.43987 Beta occ. eigenvalues -- -0.43182 -0.42688 -0.38358 -0.36867 -0.33729 Beta virt. eigenvalues -- -0.02339 0.02741 0.03279 0.03791 0.03952 Beta virt. eigenvalues -- 0.05039 0.05314 0.05727 0.05863 0.06397 Beta virt. eigenvalues -- 0.07560 0.07796 0.08150 0.08828 0.09753 Beta virt. eigenvalues -- 0.10548 0.10892 0.11169 0.11571 0.11977 Beta virt. eigenvalues -- 0.12127 0.12326 0.13008 0.13374 0.14265 Beta virt. eigenvalues -- 0.14426 0.14596 0.14915 0.15615 0.15756 Beta virt. eigenvalues -- 0.15823 0.16888 0.17133 0.17916 0.18236 Beta virt. eigenvalues -- 0.18436 0.19243 0.19421 0.20156 0.20595 Beta virt. eigenvalues -- 0.20894 0.21671 0.21858 0.22803 0.23398 Beta virt. eigenvalues -- 0.23594 0.23858 0.23977 0.24565 0.24884 Beta virt. eigenvalues -- 0.25782 0.25840 0.26498 0.27130 0.27748 Beta virt. eigenvalues -- 0.28344 0.28763 0.29077 0.29181 0.30082 Beta virt. eigenvalues -- 0.30319 0.30502 0.31215 0.31465 0.31682 Beta virt. eigenvalues -- 0.32313 0.32561 0.33157 0.33669 0.34224 Beta virt. eigenvalues -- 0.34868 0.35295 0.35918 0.36168 0.36419 Beta virt. eigenvalues -- 0.37024 0.37336 0.37974 0.38233 0.38321 Beta virt. eigenvalues -- 0.39370 0.39449 0.39739 0.40465 0.40899 Beta virt. eigenvalues -- 0.41236 0.41453 0.41651 0.42403 0.42646 Beta virt. eigenvalues -- 0.42768 0.43201 0.43574 0.44122 0.44303 Beta virt. eigenvalues -- 0.44865 0.45454 0.45874 0.46178 0.46820 Beta virt. eigenvalues -- 0.47019 0.47453 0.47675 0.48014 0.48777 Beta virt. eigenvalues -- 0.49738 0.49976 0.50283 0.50566 0.50979 Beta virt. eigenvalues -- 0.51972 0.52074 0.52655 0.53502 0.53916 Beta virt. eigenvalues -- 0.54371 0.54596 0.55335 0.55857 0.56174 Beta virt. eigenvalues -- 0.56587 0.56938 0.57795 0.58331 0.58905 Beta virt. eigenvalues -- 0.59508 0.59691 0.60193 0.60851 0.62038 Beta virt. eigenvalues -- 0.62186 0.62319 0.63140 0.63763 0.64407 Beta virt. eigenvalues -- 0.64904 0.65669 0.66402 0.66796 0.67446 Beta virt. eigenvalues -- 0.68153 0.68877 0.69009 0.70196 0.71425 Beta virt. eigenvalues -- 0.72072 0.72852 0.73302 0.73753 0.74857 Beta virt. eigenvalues -- 0.75080 0.75833 0.76516 0.77223 0.77490 Beta virt. eigenvalues -- 0.77984 0.79309 0.79625 0.79913 0.80144 Beta virt. eigenvalues -- 0.81343 0.81542 0.82035 0.82525 0.83023 Beta virt. eigenvalues -- 0.83210 0.83609 0.84173 0.85398 0.85594 Beta virt. eigenvalues -- 0.85959 0.86309 0.86795 0.87233 0.88471 Beta virt. eigenvalues -- 0.88924 0.89398 0.90524 0.90598 0.91077 Beta virt. eigenvalues -- 0.91646 0.91819 0.92594 0.93454 0.94142 Beta virt. eigenvalues -- 0.94446 0.95388 0.95635 0.96035 0.96936 Beta virt. eigenvalues -- 0.97412 0.98317 0.98473 0.98846 0.99694 Beta virt. eigenvalues -- 1.00159 1.00841 1.01572 1.02266 1.02455 Beta virt. eigenvalues -- 1.02989 1.03593 1.03910 1.04773 1.04979 Beta virt. eigenvalues -- 1.05727 1.05943 1.06611 1.07586 1.08248 Beta virt. eigenvalues -- 1.08746 1.09021 1.10069 1.10374 1.10744 Beta virt. eigenvalues -- 1.11430 1.12096 1.12521 1.13230 1.14721 Beta virt. eigenvalues -- 1.14999 1.15928 1.16695 1.16965 1.17274 Beta virt. eigenvalues -- 1.18105 1.18334 1.19317 1.19509 1.20531 Beta virt. eigenvalues -- 1.21535 1.22171 1.22836 1.23544 1.24289 Beta virt. eigenvalues -- 1.24815 1.25455 1.26368 1.26845 1.28080 Beta virt. eigenvalues -- 1.28213 1.29326 1.30036 1.30581 1.31560 Beta virt. eigenvalues -- 1.31674 1.33166 1.33282 1.34195 1.34483 Beta virt. eigenvalues -- 1.35494 1.36620 1.37255 1.37621 1.38566 Beta virt. eigenvalues -- 1.38665 1.39840 1.40444 1.41132 1.42474 Beta virt. eigenvalues -- 1.43427 1.43448 1.44745 1.44836 1.45469 Beta virt. eigenvalues -- 1.45896 1.46928 1.48053 1.48807 1.49668 Beta virt. eigenvalues -- 1.50333 1.51258 1.51843 1.52195 1.52430 Beta virt. eigenvalues -- 1.53732 1.54561 1.54997 1.55711 1.56391 Beta virt. eigenvalues -- 1.56738 1.57501 1.58034 1.58129 1.59747 Beta virt. eigenvalues -- 1.59818 1.60431 1.61192 1.61485 1.62145 Beta virt. eigenvalues -- 1.62611 1.62748 1.63384 1.63728 1.64495 Beta virt. eigenvalues -- 1.64964 1.65605 1.66326 1.66991 1.67926 Beta virt. eigenvalues -- 1.68412 1.69201 1.70579 1.70915 1.71170 Beta virt. eigenvalues -- 1.72437 1.72821 1.73523 1.74491 1.75014 Beta virt. eigenvalues -- 1.76341 1.76664 1.77591 1.77848 1.78766 Beta virt. eigenvalues -- 1.79338 1.79921 1.80341 1.81344 1.81747 Beta virt. eigenvalues -- 1.82086 1.83267 1.83951 1.85158 1.86415 Beta virt. eigenvalues -- 1.86984 1.88612 1.88882 1.89498 1.90516 Beta virt. eigenvalues -- 1.91050 1.91124 1.91865 1.93372 1.94300 Beta virt. eigenvalues -- 1.94978 1.95840 1.96234 1.96991 1.97775 Beta virt. eigenvalues -- 1.98495 1.99666 2.00489 2.01458 2.02257 Beta virt. eigenvalues -- 2.02857 2.04791 2.05211 2.07076 2.07490 Beta virt. eigenvalues -- 2.09139 2.09872 2.11328 2.12405 2.12764 Beta virt. eigenvalues -- 2.13134 2.13786 2.14500 2.15027 2.16213 Beta virt. eigenvalues -- 2.16563 2.18255 2.19113 2.19658 2.20402 Beta virt. eigenvalues -- 2.21027 2.21921 2.22418 2.23234 2.24222 Beta virt. eigenvalues -- 2.25158 2.25494 2.27257 2.27842 2.28915 Beta virt. eigenvalues -- 2.30045 2.31904 2.33025 2.33488 2.34788 Beta virt. eigenvalues -- 2.34943 2.36207 2.36764 2.37382 2.38511 Beta virt. eigenvalues -- 2.39548 2.40683 2.41542 2.42271 2.43087 Beta virt. eigenvalues -- 2.44383 2.46299 2.47735 2.50220 2.50654 Beta virt. eigenvalues -- 2.52295 2.53895 2.54887 2.54950 2.56288 Beta virt. eigenvalues -- 2.58580 2.60035 2.60986 2.62737 2.63517 Beta virt. eigenvalues -- 2.66632 2.67290 2.68180 2.69768 2.71055 Beta virt. eigenvalues -- 2.72156 2.73710 2.75783 2.76507 2.80692 Beta virt. eigenvalues -- 2.80799 2.82786 2.85172 2.85876 2.86810 Beta virt. eigenvalues -- 2.89358 2.90837 2.94008 2.95198 2.96589 Beta virt. eigenvalues -- 2.99515 3.01289 3.02677 3.03722 3.05914 Beta virt. eigenvalues -- 3.07550 3.09717 3.11207 3.13683 3.14539 Beta virt. eigenvalues -- 3.16830 3.18683 3.21705 3.22534 3.23424 Beta virt. eigenvalues -- 3.25990 3.26357 3.28784 3.29496 3.30593 Beta virt. eigenvalues -- 3.32446 3.33671 3.33952 3.35528 3.37318 Beta virt. eigenvalues -- 3.38283 3.40042 3.41722 3.42944 3.45145 Beta virt. eigenvalues -- 3.46758 3.46823 3.48681 3.49298 3.49870 Beta virt. eigenvalues -- 3.51198 3.51847 3.53004 3.53496 3.54811 Beta virt. eigenvalues -- 3.55726 3.56258 3.57095 3.58025 3.58961 Beta virt. eigenvalues -- 3.60224 3.60825 3.62042 3.63459 3.65182 Beta virt. eigenvalues -- 3.65701 3.67079 3.67484 3.68400 3.69299 Beta virt. eigenvalues -- 3.70760 3.71692 3.73236 3.73458 3.74599 Beta virt. eigenvalues -- 3.75406 3.76035 3.77054 3.77152 3.79092 Beta virt. eigenvalues -- 3.79905 3.80727 3.82253 3.83093 3.85226 Beta virt. eigenvalues -- 3.85686 3.87462 3.88697 3.90241 3.91280 Beta virt. eigenvalues -- 3.92006 3.93115 3.94578 3.96692 3.98061 Beta virt. eigenvalues -- 3.98557 3.99214 4.00193 4.01369 4.02009 Beta virt. eigenvalues -- 4.03776 4.05516 4.06160 4.06614 4.07341 Beta virt. eigenvalues -- 4.08550 4.08959 4.10173 4.12615 4.13609 Beta virt. eigenvalues -- 4.14904 4.15873 4.15999 4.16786 4.18055 Beta virt. eigenvalues -- 4.19429 4.21620 4.22546 4.23469 4.24724 Beta virt. eigenvalues -- 4.25988 4.27876 4.28356 4.31317 4.31814 Beta virt. eigenvalues -- 4.34166 4.34570 4.35980 4.37542 4.40310 Beta virt. eigenvalues -- 4.40386 4.41126 4.42315 4.42907 4.45273 Beta virt. eigenvalues -- 4.47810 4.48634 4.48794 4.50305 4.51829 Beta virt. eigenvalues -- 4.52215 4.55403 4.56462 4.57863 4.59550 Beta virt. eigenvalues -- 4.60410 4.60611 4.62007 4.62894 4.64029 Beta virt. eigenvalues -- 4.64550 4.64755 4.66954 4.67982 4.69771 Beta virt. eigenvalues -- 4.70868 4.72150 4.72922 4.74007 4.75811 Beta virt. eigenvalues -- 4.77513 4.80740 4.81518 4.82722 4.83767 Beta virt. eigenvalues -- 4.85752 4.86918 4.88481 4.88914 4.89566 Beta virt. eigenvalues -- 4.91218 4.92564 4.95080 4.95377 4.97939 Beta virt. eigenvalues -- 4.98602 5.01068 5.03140 5.04780 5.05173 Beta virt. eigenvalues -- 5.06139 5.08702 5.09555 5.10814 5.12642 Beta virt. eigenvalues -- 5.13678 5.14783 5.16581 5.17118 5.19053 Beta virt. eigenvalues -- 5.19493 5.21788 5.22061 5.22673 5.24954 Beta virt. eigenvalues -- 5.25649 5.27324 5.28370 5.29647 5.31392 Beta virt. eigenvalues -- 5.33236 5.34224 5.36016 5.36918 5.39455 Beta virt. eigenvalues -- 5.41415 5.43253 5.44244 5.44406 5.46980 Beta virt. eigenvalues -- 5.48872 5.50439 5.52003 5.54903 5.56941 Beta virt. eigenvalues -- 5.58549 5.60847 5.63224 5.64924 5.66971 Beta virt. eigenvalues -- 5.69203 5.72112 5.77497 5.78770 5.81037 Beta virt. eigenvalues -- 5.85548 5.88448 5.89594 5.92908 5.94584 Beta virt. eigenvalues -- 5.95409 5.97788 5.97919 5.99378 6.02263 Beta virt. eigenvalues -- 6.04056 6.05046 6.06942 6.09049 6.11963 Beta virt. eigenvalues -- 6.13970 6.18565 6.22463 6.28698 6.32362 Beta virt. eigenvalues -- 6.33605 6.34724 6.37738 6.40967 6.42197 Beta virt. eigenvalues -- 6.48471 6.50670 6.52992 6.53739 6.57995 Beta virt. eigenvalues -- 6.60518 6.61014 6.62173 6.63977 6.65808 Beta virt. eigenvalues -- 6.68984 6.69995 6.73143 6.73909 6.74950 Beta virt. eigenvalues -- 6.77105 6.80266 6.82787 6.86058 6.90563 Beta virt. eigenvalues -- 6.92137 6.92639 6.97037 6.98511 6.99169 Beta virt. eigenvalues -- 7.04870 7.06071 7.08207 7.10557 7.13113 Beta virt. eigenvalues -- 7.16514 7.23608 7.24937 7.28309 7.29815 Beta virt. eigenvalues -- 7.31524 7.39267 7.41988 7.47351 7.54253 Beta virt. eigenvalues -- 7.56895 7.70725 7.77044 7.87350 7.89640 Beta virt. eigenvalues -- 8.05179 8.28769 8.41564 8.44024 13.84693 Beta virt. eigenvalues -- 15.58434 15.88610 16.12428 17.56128 17.78099 Beta virt. eigenvalues -- 18.27155 18.32082 18.75943 19.73356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412781 0.358894 -0.033524 0.018413 -0.001824 -0.087561 2 C 0.358894 7.214702 0.418216 0.536745 -0.952869 -0.209450 3 H -0.033524 0.418216 0.482414 -0.046790 -0.138619 -0.023293 4 H 0.018413 0.536745 -0.046790 0.464088 -0.119617 -0.024091 5 C -0.001824 -0.952869 -0.138619 -0.119617 7.922762 -0.788252 6 C -0.087561 -0.209450 -0.023293 -0.024091 -0.788252 6.856224 7 H -0.015085 0.104318 0.022780 -0.000906 -0.431495 0.331740 8 C -0.008123 -0.065422 0.013501 -0.004112 0.208525 -0.358273 9 H -0.000194 -0.004653 0.004893 -0.001781 0.069173 -0.089446 10 H -0.006646 0.009965 0.009457 -0.001006 -0.150013 0.039748 11 C -0.000544 -0.001792 0.001841 -0.000296 -0.013867 0.031115 12 H -0.000133 -0.000381 -0.000018 -0.000055 0.004391 -0.004608 13 H 0.000149 -0.001546 -0.000328 0.000079 0.014999 -0.019205 14 H 0.000112 0.000733 -0.000267 -0.000031 -0.009290 0.000102 15 C 0.028716 -0.126097 -0.034772 -0.034715 -0.627602 -0.061502 16 H 0.004277 -0.047172 -0.005028 -0.004201 0.075809 -0.021609 17 H 0.005216 0.024630 -0.006597 0.008824 -0.044394 -0.076389 18 H -0.009230 -0.034160 0.013748 -0.037767 -0.242313 0.037892 19 O 0.018017 0.038162 0.001597 0.045192 -0.492748 0.149468 20 O -0.005206 0.009470 0.000855 -0.006393 -0.177731 0.101135 21 O 0.015382 0.040762 0.024564 0.001377 -0.046759 -0.216570 22 O -0.017656 -0.009534 -0.006179 -0.000370 0.087169 -0.138402 23 H 0.002128 -0.000581 0.001133 -0.000514 -0.021912 0.013256 7 8 9 10 11 12 1 H -0.015085 -0.008123 -0.000194 -0.006646 -0.000544 -0.000133 2 C 0.104318 -0.065422 -0.004653 0.009965 -0.001792 -0.000381 3 H 0.022780 0.013501 0.004893 0.009457 0.001841 -0.000018 4 H -0.000906 -0.004112 -0.001781 -0.001006 -0.000296 -0.000055 5 C -0.431495 0.208525 0.069173 -0.150013 -0.013867 0.004391 6 C 0.331740 -0.358273 -0.089446 0.039748 0.031115 -0.004608 7 H 0.983266 -0.135142 0.040737 0.017597 -0.008138 -0.007970 8 C -0.135142 6.093175 0.411919 0.418526 -0.162012 -0.012562 9 H 0.040737 0.411919 0.511989 -0.066456 -0.040560 0.002874 10 H 0.017597 0.418526 -0.066456 0.526852 -0.041600 -0.014906 11 C -0.008138 -0.162012 -0.040560 -0.041600 6.107261 0.381122 12 H -0.007970 -0.012562 0.002874 -0.014906 0.381122 0.341006 13 H -0.028445 0.013627 -0.004336 -0.003524 0.386953 0.012173 14 H -0.009168 -0.042412 -0.027810 0.013472 0.440193 -0.008966 15 C -0.150569 0.015802 -0.037404 0.009609 -0.009167 -0.001333 16 H -0.014495 0.009949 -0.016407 -0.001483 -0.001032 -0.000112 17 H -0.047564 0.005373 -0.008078 -0.009756 -0.000957 0.000141 18 H 0.010990 0.007355 0.005033 0.003078 0.000294 0.000072 19 O 0.059555 -0.000220 -0.003524 0.010987 0.001909 0.000087 20 O -0.057582 -0.023737 -0.004938 0.000414 0.000840 -0.000244 21 O -0.070424 0.074370 -0.008848 0.006213 0.005940 -0.004189 22 O -0.027843 0.008808 -0.003157 -0.000779 -0.004053 0.001165 23 H 0.034110 -0.011129 0.000109 -0.001882 0.000098 -0.000345 13 14 15 16 17 18 1 H 0.000149 0.000112 0.028716 0.004277 0.005216 -0.009230 2 C -0.001546 0.000733 -0.126097 -0.047172 0.024630 -0.034160 3 H -0.000328 -0.000267 -0.034772 -0.005028 -0.006597 0.013748 4 H 0.000079 -0.000031 -0.034715 -0.004201 0.008824 -0.037767 5 C 0.014999 -0.009290 -0.627602 0.075809 -0.044394 -0.242313 6 C -0.019205 0.000102 -0.061502 -0.021609 -0.076389 0.037892 7 H -0.028445 -0.009168 -0.150569 -0.014495 -0.047564 0.010990 8 C 0.013627 -0.042412 0.015802 0.009949 0.005373 0.007355 9 H -0.004336 -0.027810 -0.037404 -0.016407 -0.008078 0.005033 10 H -0.003524 0.013472 0.009609 -0.001483 -0.009756 0.003078 11 C 0.386953 0.440193 -0.009167 -0.001032 -0.000957 0.000294 12 H 0.012173 -0.008966 -0.001333 -0.000112 0.000141 0.000072 13 H 0.375666 -0.001034 0.001860 0.000643 0.001162 -0.000403 14 H -0.001034 0.398813 0.003200 0.000026 0.000072 0.000192 15 C 0.001860 0.003200 7.039776 0.355154 0.422663 0.551097 16 H 0.000643 0.000026 0.355154 0.424057 0.000194 -0.041077 17 H 0.001162 0.000072 0.422663 0.000194 0.459975 -0.087882 18 H -0.000403 0.000192 0.551097 -0.041077 -0.087882 0.664967 19 O 0.000208 -0.000061 0.037776 -0.006649 0.015748 -0.018830 20 O 0.000125 0.000610 0.032573 -0.004259 0.037680 0.003283 21 O -0.001694 0.006226 -0.008614 -0.000267 -0.000395 -0.000669 22 O -0.000342 -0.000205 0.011977 0.000665 0.001282 0.000457 23 H -0.000907 0.000022 -0.000217 0.000340 -0.000115 -0.000168 19 20 21 22 23 1 H 0.018017 -0.005206 0.015382 -0.017656 0.002128 2 C 0.038162 0.009470 0.040762 -0.009534 -0.000581 3 H 0.001597 0.000855 0.024564 -0.006179 0.001133 4 H 0.045192 -0.006393 0.001377 -0.000370 -0.000514 5 C -0.492748 -0.177731 -0.046759 0.087169 -0.021912 6 C 0.149468 0.101135 -0.216570 -0.138402 0.013256 7 H 0.059555 -0.057582 -0.070424 -0.027843 0.034110 8 C -0.000220 -0.023737 0.074370 0.008808 -0.011129 9 H -0.003524 -0.004938 -0.008848 -0.003157 0.000109 10 H 0.010987 0.000414 0.006213 -0.000779 -0.001882 11 C 0.001909 0.000840 0.005940 -0.004053 0.000098 12 H 0.000087 -0.000244 -0.004189 0.001165 -0.000345 13 H 0.000208 0.000125 -0.001694 -0.000342 -0.000907 14 H -0.000061 0.000610 0.006226 -0.000205 0.000022 15 C 0.037776 0.032573 -0.008614 0.011977 -0.000217 16 H -0.006649 -0.004259 -0.000267 0.000665 0.000340 17 H 0.015748 0.037680 -0.000395 0.001282 -0.000115 18 H -0.018830 0.003283 -0.000669 0.000457 -0.000168 19 O 8.789188 -0.314571 0.008384 -0.018557 0.000366 20 O -0.314571 8.840085 0.003861 0.003163 -0.001273 21 O 0.008384 0.003861 8.938411 -0.217787 0.015821 22 O -0.018557 0.003163 -0.217787 8.471432 0.139662 23 H 0.000366 -0.001273 0.015821 0.139662 0.709287 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.010869 0.000695 0.005461 -0.012805 -0.004199 -0.010060 2 C 0.000695 0.011808 -0.003698 0.002147 -0.004828 -0.002920 3 H 0.005461 -0.003698 -0.006394 0.001864 0.004848 -0.004320 4 H -0.012805 0.002147 0.001864 0.013777 -0.008910 0.007431 5 C -0.004199 -0.004828 0.004848 -0.008910 -0.085750 0.029901 6 C -0.010060 -0.002920 -0.004320 0.007431 0.029901 0.072156 7 H 0.003443 0.001583 -0.000801 -0.001086 0.016064 -0.078375 8 C 0.002887 -0.004367 0.000555 -0.002744 -0.005638 0.002344 9 H 0.000267 -0.001194 -0.000242 -0.000205 0.000952 0.006477 10 H 0.000730 -0.000707 0.000310 -0.000679 0.000478 -0.007800 11 C -0.000036 -0.000178 -0.000062 0.000011 -0.000128 -0.000691 12 H 0.000079 -0.000067 -0.000013 -0.000056 -0.000191 0.001277 13 H -0.000100 0.000132 0.000046 0.000048 -0.000888 0.001324 14 H 0.000028 -0.000085 -0.000054 0.000001 0.000172 0.001664 15 C -0.000647 -0.001529 0.001740 0.000025 0.017289 0.028538 16 H 0.001485 -0.001693 -0.000375 -0.003668 0.004199 -0.021445 17 H -0.000560 0.002605 0.000651 0.000801 0.001984 0.012701 18 H -0.000409 0.000453 -0.000753 0.002523 -0.003568 0.006368 19 O 0.001957 0.009381 0.001001 0.005018 0.011904 -0.035326 20 O -0.000473 -0.002381 0.000014 -0.001250 0.027567 0.014830 21 O 0.002896 0.000749 0.000369 -0.001138 0.004949 -0.019710 22 O -0.000891 -0.000082 -0.000189 0.000509 -0.006079 0.013118 23 H 0.000083 0.000098 0.000029 -0.000010 -0.000867 -0.002307 7 8 9 10 11 12 1 H 0.003443 0.002887 0.000267 0.000730 -0.000036 0.000079 2 C 0.001583 -0.004367 -0.001194 -0.000707 -0.000178 -0.000067 3 H -0.000801 0.000555 -0.000242 0.000310 -0.000062 -0.000013 4 H -0.001086 -0.002744 -0.000205 -0.000679 0.000011 -0.000056 5 C 0.016064 -0.005638 0.000952 0.000478 -0.000128 -0.000191 6 C -0.078375 0.002344 0.006477 -0.007800 -0.000691 0.001277 7 H 0.040564 0.008982 -0.002111 0.003913 -0.001327 -0.001601 8 C 0.008982 0.002601 -0.002744 0.000742 0.002169 -0.000063 9 H -0.002111 -0.002744 0.000360 0.000974 -0.000158 -0.000105 10 H 0.003913 0.000742 0.000974 0.004173 -0.000415 -0.000397 11 C -0.001327 0.002169 -0.000158 -0.000415 0.004254 -0.000721 12 H -0.001601 -0.000063 -0.000105 -0.000397 -0.000721 0.000847 13 H 0.000090 -0.000383 0.000109 -0.000180 0.000195 0.000075 14 H -0.001929 -0.000632 0.000128 -0.000615 -0.002134 0.000765 15 C 0.006181 -0.009172 -0.001738 -0.000966 -0.000024 -0.000062 16 H 0.003649 0.008064 -0.000911 0.001056 0.000118 0.000095 17 H -0.000788 -0.005192 -0.000533 -0.000750 -0.000216 -0.000007 18 H -0.001123 -0.002153 -0.000213 0.000024 -0.000027 -0.000036 19 O 0.013523 0.003075 -0.000343 0.000359 -0.000099 0.000043 20 O -0.019497 -0.000986 0.000621 -0.000218 0.000257 0.000012 21 O 0.004460 0.002149 0.000402 0.000723 -0.000099 0.000073 22 O -0.004958 -0.001656 -0.000125 -0.000124 0.000125 -0.000048 23 H 0.001679 0.000719 0.000047 0.000029 -0.000077 -0.000034 13 14 15 16 17 18 1 H -0.000100 0.000028 -0.000647 0.001485 -0.000560 -0.000409 2 C 0.000132 -0.000085 -0.001529 -0.001693 0.002605 0.000453 3 H 0.000046 -0.000054 0.001740 -0.000375 0.000651 -0.000753 4 H 0.000048 0.000001 0.000025 -0.003668 0.000801 0.002523 5 C -0.000888 0.000172 0.017289 0.004199 0.001984 -0.003568 6 C 0.001324 0.001664 0.028538 -0.021445 0.012701 0.006368 7 H 0.000090 -0.001929 0.006181 0.003649 -0.000788 -0.001123 8 C -0.000383 -0.000632 -0.009172 0.008064 -0.005192 -0.002153 9 H 0.000109 0.000128 -0.001738 -0.000911 -0.000533 -0.000213 10 H -0.000180 -0.000615 -0.000966 0.001056 -0.000750 0.000024 11 C 0.000195 -0.002134 -0.000024 0.000118 -0.000216 -0.000027 12 H 0.000075 0.000765 -0.000062 0.000095 -0.000007 -0.000036 13 H -0.000417 -0.000220 0.000048 -0.000167 0.000145 0.000038 14 H -0.000220 0.002895 0.000039 -0.000100 0.000129 0.000013 15 C 0.000048 0.000039 -0.011073 0.005518 -0.009669 -0.001695 16 H -0.000167 -0.000100 0.005518 0.008586 -0.000204 -0.004854 17 H 0.000145 0.000129 -0.009669 -0.000204 0.000046 0.000224 18 H 0.000038 0.000013 -0.001695 -0.004854 0.000224 0.002828 19 O -0.000071 -0.000110 -0.014431 -0.003348 0.004104 0.000754 20 O 0.000120 0.000056 -0.006750 0.004545 -0.007991 -0.005414 21 O -0.000023 -0.000169 0.001379 0.000010 0.000169 0.000081 22 O 0.000111 0.000039 -0.000603 -0.000019 -0.000026 -0.000020 23 H -0.000065 -0.000015 -0.000165 0.000007 -0.000042 -0.000013 19 20 21 22 23 1 H 0.001957 -0.000473 0.002896 -0.000891 0.000083 2 C 0.009381 -0.002381 0.000749 -0.000082 0.000098 3 H 0.001001 0.000014 0.000369 -0.000189 0.000029 4 H 0.005018 -0.001250 -0.001138 0.000509 -0.000010 5 C 0.011904 0.027567 0.004949 -0.006079 -0.000867 6 C -0.035326 0.014830 -0.019710 0.013118 -0.002307 7 H 0.013523 -0.019497 0.004460 -0.004958 0.001679 8 C 0.003075 -0.000986 0.002149 -0.001656 0.000719 9 H -0.000343 0.000621 0.000402 -0.000125 0.000047 10 H 0.000359 -0.000218 0.000723 -0.000124 0.000029 11 C -0.000099 0.000257 -0.000099 0.000125 -0.000077 12 H 0.000043 0.000012 0.000073 -0.000048 -0.000034 13 H -0.000071 0.000120 -0.000023 0.000111 -0.000065 14 H -0.000110 0.000056 -0.000169 0.000039 -0.000015 15 C -0.014431 -0.006750 0.001379 -0.000603 -0.000165 16 H -0.003348 0.004545 0.000010 -0.000019 0.000007 17 H 0.004104 -0.007991 0.000169 -0.000026 -0.000042 18 H 0.000754 -0.005414 0.000081 -0.000020 -0.000013 19 O 0.489553 -0.182997 0.000483 -0.003902 0.001889 20 O -0.182997 0.867038 -0.002235 0.005242 -0.001157 21 O 0.000483 -0.002235 0.005355 -0.000249 0.000055 22 O -0.003902 0.005242 -0.000249 0.002043 -0.001010 23 H 0.001889 -0.001157 0.000055 -0.001010 0.001924 Mulliken charges and spin densities: 1 2 1 H 0.321639 0.000699 2 C -1.302939 0.005920 3 H 0.300415 -0.000013 4 H 0.207927 0.001604 5 C 1.876476 -0.000739 6 C 0.557971 0.015176 7 H 0.399735 -0.009462 8 C -0.457787 -0.001442 9 H 0.270867 -0.000282 10 H 0.232133 0.000661 11 C -1.073547 0.000738 12 H 0.312792 -0.000133 13 H 0.254119 -0.000033 14 H 0.235471 -0.000135 15 C -1.418210 0.002232 16 H 0.292677 0.000549 17 H 0.299167 -0.002419 18 H 0.174041 -0.006971 19 O -0.321484 0.302417 20 O -0.438160 0.688953 21 O -0.565097 0.000677 22 O -0.280915 0.001205 23 H 0.122710 0.000799 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.472958 0.008209 5 C 1.876476 -0.000739 6 C 0.957706 0.005714 8 C 0.045213 -0.001063 11 C -0.271166 0.000436 15 C -0.652325 -0.006608 19 O -0.321484 0.302417 20 O -0.438160 0.688953 21 O -0.565097 0.000677 22 O -0.158205 0.002004 APT charges: 1 1 H 0.030907 2 C -0.023018 3 H 0.014263 4 H 0.002964 5 C 0.370084 6 C 0.359295 7 H -0.024697 8 C 0.063200 9 H -0.008957 10 H -0.018572 11 C 0.061031 12 H 0.003355 13 H -0.016449 14 H -0.022709 15 C -0.031511 16 H 0.017624 17 H 0.013441 18 H 0.003151 19 O -0.284545 20 O -0.149395 21 O -0.321051 22 O -0.274936 23 H 0.236527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.025115 5 C 0.370084 6 C 0.334598 8 C 0.035671 11 C 0.025228 15 C 0.002704 19 O -0.284545 20 O -0.149395 21 O -0.321051 22 O -0.038408 Electronic spatial extent (au): = 1534.4389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2292 Y= -1.8804 Z= 0.3904 Tot= 2.9424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1257 YY= -57.4066 ZZ= -62.4548 XY= 3.4327 XZ= -5.3759 YZ= -3.1776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7967 YY= 3.9225 ZZ= -1.1258 XY= 3.4327 XZ= -5.3759 YZ= -3.1776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7987 YYY= 27.2568 ZZZ= 0.2430 XYY= 4.3501 XXY= -1.3012 XXZ= 5.8226 XZZ= 1.8511 YZZ= 4.1173 YYZ= -10.7776 XYZ= -5.1042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.0650 YYYY= -524.3589 ZZZZ= -366.2860 XXXY= 12.6041 XXXZ= -0.0945 YYYX= 22.4389 YYYZ= -26.4306 ZZZX= 2.8858 ZZZY= 0.1311 XXYY= -255.4281 XXZZ= -240.8172 YYZZ= -153.2283 XXYZ= 0.1202 YYXZ= -2.6198 ZZXY= 3.4264 N-N= 6.186081990663D+02 E-N=-2.495196067768D+03 KE= 5.340816872935D+02 Exact polarizability: 97.818 -2.058 93.758 0.550 -2.523 90.352 Approx polarizability: 96.999 -3.908 100.080 2.634 -2.760 103.940 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.55830 -0.19921 -0.18623 2 C(13) -0.00099 -1.11659 -0.39843 -0.37245 3 H(1) -0.00047 -2.10144 -0.74985 -0.70097 4 H(1) -0.00007 -0.33037 -0.11788 -0.11020 5 C(13) -0.01005 -11.30369 -4.03344 -3.77050 6 C(13) 0.00199 2.23364 0.79702 0.74506 7 H(1) -0.00021 -0.95151 -0.33952 -0.31739 8 C(13) -0.00061 -0.68921 -0.24593 -0.22990 9 H(1) 0.00000 0.00570 0.00203 0.00190 10 H(1) 0.00013 0.58581 0.20903 0.19541 11 C(13) 0.00051 0.57620 0.20560 0.19220 12 H(1) -0.00002 -0.07183 -0.02563 -0.02396 13 H(1) -0.00001 -0.03685 -0.01315 -0.01229 14 H(1) 0.00003 0.12624 0.04505 0.04211 15 C(13) 0.00356 3.99972 1.42720 1.33416 16 H(1) -0.00048 -2.12918 -0.75975 -0.71022 17 H(1) -0.00004 -0.19559 -0.06979 -0.06524 18 H(1) -0.00032 -1.45185 -0.51806 -0.48428 19 O(17) 0.04082 -24.74675 -8.83026 -8.25463 20 O(17) 0.04009 -24.30151 -8.67138 -8.10611 21 O(17) 0.00039 -0.23608 -0.08424 -0.07875 22 O(17) 0.00302 -1.83125 -0.65344 -0.61084 23 H(1) 0.00034 1.51144 0.53932 0.50416 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003434 -0.004468 0.007902 2 Atom -0.003272 -0.003442 0.006714 3 Atom -0.001191 -0.001615 0.002805 4 Atom -0.004443 -0.002953 0.007396 5 Atom 0.001852 -0.002120 0.000268 6 Atom 0.015803 -0.013536 -0.002268 7 Atom 0.017406 -0.010456 -0.006950 8 Atom 0.003194 -0.001641 -0.001553 9 Atom 0.001898 0.000041 -0.001939 10 Atom 0.001402 -0.000860 -0.000542 11 Atom 0.002949 -0.001420 -0.001530 12 Atom 0.001817 -0.000955 -0.000863 13 Atom 0.002325 -0.001225 -0.001101 14 Atom 0.001196 -0.000482 -0.000714 15 Atom -0.014088 0.020895 -0.006808 16 Atom -0.002047 0.003268 -0.001221 17 Atom -0.004718 0.009986 -0.005268 18 Atom -0.005748 0.009597 -0.003849 19 Atom 0.189735 0.690935 -0.880670 20 Atom 0.326076 1.167248 -1.493324 21 Atom 0.005889 -0.008253 0.002363 22 Atom 0.005294 -0.000387 -0.004907 23 Atom 0.001530 0.000857 -0.002386 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000579 0.003865 0.001321 2 Atom -0.000400 0.004786 -0.003288 3 Atom -0.000838 0.002607 -0.002004 4 Atom 0.000160 -0.000339 -0.004083 5 Atom -0.007139 0.008560 -0.006620 6 Atom 0.003456 -0.010189 -0.007303 7 Atom -0.003374 0.001627 -0.000517 8 Atom -0.001877 0.001308 -0.000512 9 Atom -0.002821 0.000696 -0.000505 10 Atom -0.001402 0.001821 -0.000873 11 Atom -0.000342 0.000211 -0.000117 12 Atom -0.000016 0.000575 0.000037 13 Atom -0.000535 -0.000374 0.000011 14 Atom -0.000624 0.000238 -0.000082 15 Atom -0.005546 0.002588 0.005570 16 Atom -0.003330 0.002046 -0.003088 17 Atom -0.007769 0.000043 -0.000987 18 Atom 0.002094 -0.000683 -0.006070 19 Atom 1.225741 -0.019561 -0.070842 20 Atom 2.153391 -0.086089 -0.101558 21 Atom 0.004578 -0.005721 -0.003544 22 Atom 0.008268 0.000447 0.002404 23 Atom 0.004450 0.001062 0.000862 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.553 -0.911 -0.852 0.7058 -0.6938 -0.1428 1 H(1) Bbb -0.0045 -2.379 -0.849 -0.794 0.6443 0.7126 -0.2776 Bcc 0.0092 4.932 1.760 1.645 0.2944 0.1040 0.9500 Baa -0.0057 -0.762 -0.272 -0.254 0.7631 -0.4876 -0.4241 2 C(13) Bbb -0.0038 -0.504 -0.180 -0.168 0.5442 0.8389 0.0147 Bcc 0.0094 1.266 0.452 0.422 0.3486 -0.2420 0.9055 Baa -0.0026 -1.363 -0.487 -0.455 0.6945 -0.4945 -0.5226 3 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 0.5884 0.8084 0.0170 Bcc 0.0048 2.573 0.918 0.858 0.4140 -0.3193 0.8524 Baa -0.0045 -2.385 -0.851 -0.795 0.9287 -0.3579 -0.0967 4 H(1) Bbb -0.0044 -2.323 -0.829 -0.775 0.3697 0.8743 0.3145 Bcc 0.0088 4.707 1.680 1.570 -0.0280 -0.3278 0.9443 Baa -0.0077 -1.027 -0.366 -0.343 -0.0426 0.7435 0.6674 5 C(13) Bbb -0.0075 -1.005 -0.359 -0.335 0.7651 0.4538 -0.4568 Bcc 0.0151 2.032 0.725 0.678 0.6425 -0.4912 0.5882 Baa -0.0172 -2.308 -0.823 -0.770 0.0518 0.8827 0.4671 6 C(13) Bbb -0.0043 -0.577 -0.206 -0.192 0.4655 -0.4352 0.7707 Bcc 0.0215 2.885 1.029 0.962 0.8835 0.1775 -0.4334 Baa -0.0109 -5.808 -2.072 -1.937 0.1133 0.9901 0.0832 7 H(1) Bbb -0.0070 -3.754 -1.340 -1.252 -0.0765 -0.0748 0.9943 Bcc 0.0179 9.562 3.412 3.190 0.9906 -0.1190 0.0673 Baa -0.0023 -0.308 -0.110 -0.103 0.2897 0.9464 0.1428 8 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 -0.2703 -0.0623 0.9608 Bcc 0.0042 0.561 0.200 0.187 0.9181 -0.3170 0.2378 Baa -0.0021 -1.100 -0.393 -0.367 -0.1077 0.0930 0.9898 9 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 0.5877 0.8090 -0.0121 Bcc 0.0041 2.167 0.773 0.723 0.8019 -0.5804 0.1418 Baa -0.0016 -0.875 -0.312 -0.292 -0.4236 0.2213 0.8784 10 H(1) Bbb -0.0015 -0.817 -0.291 -0.272 0.4388 0.8985 -0.0148 Bcc 0.0032 1.692 0.604 0.564 0.7925 -0.3791 0.4777 Baa -0.0016 -0.215 -0.077 -0.072 0.0013 0.5378 0.8431 11 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.0923 0.8394 -0.5356 Bcc 0.0030 0.401 0.143 0.134 0.9957 -0.0785 0.0486 Baa -0.0010 -0.539 -0.192 -0.180 -0.1645 -0.5872 0.7926 12 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 -0.1159 0.8095 0.5756 Bcc 0.0019 1.033 0.368 0.344 0.9796 -0.0028 0.2011 Baa -0.0013 -0.701 -0.250 -0.234 0.1653 0.9569 0.2387 13 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 0.0656 -0.2522 0.9655 Bcc 0.0024 1.304 0.465 0.435 0.9841 -0.1439 -0.1044 Baa -0.0007 -0.397 -0.142 -0.132 -0.0915 0.0935 0.9914 14 H(1) Bbb -0.0007 -0.367 -0.131 -0.122 0.3205 0.9454 -0.0595 Bcc 0.0014 0.764 0.273 0.255 0.9428 -0.3123 0.1165 Baa -0.0163 -2.183 -0.779 -0.728 0.9127 0.1904 -0.3617 15 C(13) Bbb -0.0064 -0.856 -0.305 -0.286 0.3857 -0.1087 0.9162 Bcc 0.0226 3.039 1.084 1.014 -0.1351 0.9757 0.1726 Baa -0.0039 -2.069 -0.738 -0.690 0.8831 0.2365 -0.4052 16 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.2259 0.5427 0.8090 Bcc 0.0066 3.521 1.256 1.174 -0.4112 0.8060 -0.4258 Baa -0.0081 -4.325 -1.543 -1.443 0.9093 0.3972 0.1244 17 H(1) Bbb -0.0053 -2.812 -1.003 -0.938 -0.1338 -0.0040 0.9910 Bcc 0.0134 7.137 2.547 2.381 -0.3941 0.9177 -0.0495 Baa -0.0062 -3.330 -1.188 -1.111 -0.4495 0.3709 0.8127 18 H(1) Bbb -0.0060 -3.180 -1.135 -1.061 0.8850 0.0610 0.4616 Bcc 0.0122 6.510 2.323 2.172 0.1217 0.9267 -0.3556 Baa -0.8931 64.623 23.059 21.556 -0.2469 0.2331 0.9406 19 O(17) Bbb -0.8001 57.894 20.658 19.311 0.7347 -0.5879 0.3385 Bcc 1.6932 -122.518 -43.717 -40.868 0.6319 0.7746 -0.0261 Baa -1.4974 108.350 38.662 36.142 0.0482 -0.0009 0.9988 20 O(17) Bbb -1.4473 104.729 37.370 34.934 0.7706 -0.6362 -0.0377 Bcc 2.9447 -213.079 -76.032 -71.075 0.6355 0.7716 -0.0300 Baa -0.0099 0.718 0.256 0.240 -0.2139 0.9606 0.1775 21 O(17) Bbb -0.0019 0.134 0.048 0.045 0.5995 -0.0144 0.8003 Bcc 0.0118 -0.853 -0.304 -0.284 0.7713 0.2776 -0.5728 Baa -0.0075 0.541 0.193 0.181 -0.4303 0.6960 -0.5748 22 O(17) Bbb -0.0039 0.283 0.101 0.094 -0.4124 0.4149 0.8111 Bcc 0.0114 -0.824 -0.294 -0.275 0.8030 0.5860 0.1085 Baa -0.0033 -1.751 -0.625 -0.584 -0.6886 0.7133 0.1305 23 H(1) Bbb -0.0026 -1.387 -0.495 -0.463 -0.0288 -0.2067 0.9780 Bcc 0.0059 3.138 1.120 1.047 0.7246 0.6697 0.1629 --------------------------------------------------------------------------------- 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 --- -10.4449 -4.0404 -0.0001 0.0011 0.0011 6.0972 Low frequencies --- 48.8989 78.3249 102.9689 Diagonal vibrational polarizability: 55.8611378 42.7844428 33.3941670 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 -- 48.8944 78.2847 102.9670 Red. masses -- 5.1988 2.0796 3.3957 Frc consts -- 0.0073 0.0075 0.0212 IR Inten -- 2.6812 0.3103 10.5923 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.26 -0.15 0.07 0.03 -0.02 0.15 0.00 0.01 2 6 -0.04 0.22 -0.03 0.07 0.03 -0.01 0.08 0.01 0.00 3 1 0.00 0.35 0.04 0.09 0.04 -0.03 0.05 -0.05 -0.02 4 1 -0.01 0.17 0.01 0.08 0.02 0.04 0.06 0.07 0.02 5 6 0.00 0.06 0.00 0.00 0.01 -0.02 0.03 0.01 -0.01 6 6 0.00 0.03 -0.02 -0.01 -0.01 -0.07 0.02 -0.03 -0.05 7 1 -0.03 0.09 -0.01 -0.03 0.01 -0.06 0.02 -0.15 -0.08 8 6 -0.02 -0.02 -0.13 -0.03 -0.05 -0.11 0.02 -0.01 0.07 9 1 -0.06 0.04 -0.21 0.03 0.07 -0.36 0.02 -0.07 0.17 10 1 -0.01 -0.12 -0.15 -0.19 -0.28 -0.15 0.00 0.11 0.10 11 6 -0.02 -0.02 -0.12 0.06 0.06 0.20 0.04 -0.09 0.04 12 1 0.03 -0.09 -0.04 0.04 -0.13 0.53 0.03 -0.02 -0.08 13 1 -0.04 0.10 -0.09 0.20 0.40 0.27 0.07 -0.25 0.01 14 1 -0.05 -0.06 -0.22 0.00 -0.02 0.05 0.03 -0.08 0.18 15 6 0.01 0.01 0.16 -0.02 0.01 0.01 -0.01 0.01 -0.01 16 1 0.05 0.08 0.22 0.04 0.01 -0.04 -0.02 -0.01 -0.02 17 1 -0.02 -0.10 0.17 -0.10 0.01 -0.01 -0.02 0.02 -0.01 18 1 0.02 0.00 0.22 0.00 0.00 0.10 -0.01 0.04 0.00 19 8 -0.01 -0.03 -0.14 -0.02 0.01 0.02 0.01 0.01 0.02 20 8 0.06 -0.16 -0.13 -0.09 -0.01 0.02 0.09 0.15 0.02 21 8 0.08 -0.03 0.03 0.04 -0.02 -0.07 0.03 0.04 -0.17 22 8 -0.04 -0.03 0.34 0.01 -0.02 0.00 -0.24 -0.09 0.09 23 1 -0.28 -0.01 0.15 -0.04 -0.01 -0.03 -0.67 -0.16 -0.34 4 5 6 A A A Frequencies -- 129.8345 194.2876 203.5455 Red. masses -- 4.8016 1.4967 1.8427 Frc consts -- 0.0477 0.0333 0.0450 IR Inten -- 0.8577 32.6000 50.5873 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.04 0.00 -0.23 0.06 -0.09 0.27 -0.01 0.04 2 6 -0.04 0.03 0.05 0.06 0.02 -0.01 0.03 0.02 0.00 3 1 -0.06 0.03 0.08 0.27 0.30 -0.03 -0.12 -0.18 0.00 4 1 -0.05 0.07 0.06 0.20 -0.25 0.09 -0.07 0.24 -0.03 5 6 -0.03 -0.06 0.06 0.01 0.00 -0.02 0.01 0.00 0.00 6 6 -0.05 -0.05 0.02 0.00 0.04 -0.03 0.02 -0.04 0.00 7 1 -0.10 -0.02 0.04 0.00 0.08 -0.02 0.03 -0.04 0.00 8 6 -0.02 -0.03 -0.11 -0.04 0.00 -0.03 0.05 -0.01 0.00 9 1 0.02 0.03 -0.26 -0.08 0.02 -0.03 0.07 -0.02 0.01 10 1 0.00 -0.20 -0.14 -0.08 -0.01 -0.03 0.07 0.00 0.00 11 6 -0.05 0.14 -0.05 0.01 -0.11 0.02 0.02 0.05 -0.02 12 1 -0.05 0.00 0.18 0.02 -0.07 -0.04 -0.01 0.05 -0.01 13 1 -0.12 0.44 0.03 0.11 -0.22 -0.01 -0.02 0.08 -0.01 14 1 -0.03 0.13 -0.31 -0.03 -0.13 0.17 0.06 0.08 -0.06 15 6 -0.04 -0.08 0.15 0.06 -0.02 0.01 -0.09 0.03 0.02 16 1 0.08 -0.05 0.08 0.07 0.01 0.03 -0.10 0.00 -0.01 17 1 -0.17 -0.09 0.12 0.06 -0.04 0.02 -0.15 0.02 0.01 18 1 -0.01 -0.12 0.30 0.06 -0.04 0.02 -0.09 0.09 0.07 19 8 -0.05 -0.11 0.00 -0.05 -0.06 0.01 0.09 0.09 -0.01 20 8 0.32 0.23 -0.02 0.01 0.06 0.00 0.01 -0.04 0.00 21 8 -0.07 -0.05 0.02 -0.04 0.02 0.02 -0.03 -0.03 0.00 22 8 0.01 -0.04 -0.11 -0.05 0.02 -0.02 -0.11 -0.09 -0.04 23 1 0.09 -0.10 -0.09 0.28 0.36 0.52 0.27 0.39 0.66 7 8 9 A A A Frequencies -- 212.3265 215.8378 256.0050 Red. masses -- 1.4562 1.2916 3.2813 Frc consts -- 0.0387 0.0355 0.1267 IR Inten -- 0.5313 0.6118 5.7655 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.07 -0.11 0.42 -0.05 0.07 0.16 -0.15 0.17 2 6 0.03 0.03 -0.02 0.00 0.00 -0.01 0.14 -0.12 0.06 3 1 0.21 0.28 -0.02 -0.26 -0.36 -0.01 0.23 -0.16 -0.10 4 1 0.14 -0.19 0.08 -0.17 0.38 -0.10 0.20 -0.19 0.15 5 6 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 6 6 -0.01 -0.05 -0.02 -0.01 0.02 -0.04 -0.04 0.06 0.00 7 1 0.01 -0.04 -0.02 -0.03 0.04 -0.03 -0.06 0.12 0.01 8 6 0.03 -0.01 0.00 -0.02 0.02 -0.03 -0.09 0.01 -0.09 9 1 0.11 -0.05 0.02 -0.01 0.01 -0.03 -0.15 0.09 -0.21 10 1 0.03 0.03 0.01 -0.06 0.02 -0.02 -0.14 -0.14 -0.12 11 6 0.00 0.11 0.02 0.01 -0.01 0.03 -0.04 -0.04 0.03 12 1 -0.28 0.37 -0.23 -0.14 0.16 -0.16 -0.15 0.06 -0.07 13 1 0.09 -0.27 -0.07 0.13 -0.30 -0.05 0.12 -0.23 -0.03 14 1 0.17 0.33 0.39 0.06 0.09 0.34 -0.03 0.00 0.28 15 6 -0.07 -0.01 0.01 0.02 -0.03 0.03 -0.13 0.04 0.00 16 1 -0.08 -0.02 0.01 0.13 0.00 -0.04 -0.14 -0.03 -0.08 17 1 -0.10 -0.03 0.01 -0.10 -0.01 0.00 -0.24 0.05 -0.03 18 1 -0.07 0.03 0.04 0.06 -0.09 0.16 -0.13 0.13 0.09 19 8 0.00 0.02 -0.01 -0.06 -0.06 0.00 0.09 0.05 -0.02 20 8 -0.03 0.03 -0.01 -0.01 0.02 -0.01 0.17 -0.16 -0.02 21 8 0.00 -0.07 0.00 0.01 0.00 -0.02 -0.08 0.07 0.05 22 8 0.05 -0.04 0.02 0.05 0.04 0.03 -0.02 0.10 0.00 23 1 0.01 -0.11 -0.06 0.09 0.09 0.11 -0.13 -0.11 -0.26 10 11 12 A A A Frequencies -- 275.5100 289.1148 313.5580 Red. masses -- 2.5849 1.6973 1.5647 Frc consts -- 0.1156 0.0836 0.0906 IR Inten -- 4.6272 6.0743 3.8263 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.06 -0.01 -0.14 -0.04 0.08 0.35 0.03 -0.04 2 6 -0.10 0.05 0.00 -0.10 -0.03 0.04 0.13 0.05 -0.04 3 1 -0.18 0.05 0.11 -0.13 -0.04 0.08 0.07 -0.09 -0.09 4 1 -0.15 0.09 -0.11 -0.11 -0.06 -0.05 0.08 0.23 0.04 5 6 0.03 0.03 0.02 -0.01 0.02 0.05 0.01 0.00 -0.04 6 6 0.05 0.02 0.06 -0.03 0.00 -0.01 0.00 0.00 -0.01 7 1 0.02 0.14 0.08 -0.10 -0.04 -0.01 0.06 0.07 0.00 8 6 0.04 -0.04 -0.14 -0.05 -0.03 -0.06 -0.01 -0.01 0.00 9 1 -0.02 0.08 -0.34 -0.04 0.01 -0.15 -0.02 -0.01 0.01 10 1 0.01 -0.29 -0.19 -0.08 -0.13 -0.08 -0.01 0.00 0.00 11 6 0.10 -0.07 -0.03 -0.05 0.03 0.01 -0.02 0.00 0.00 12 1 -0.02 0.04 -0.13 -0.19 0.12 -0.05 -0.01 -0.01 0.03 13 1 0.26 -0.27 -0.08 0.03 -0.09 -0.02 -0.02 0.04 0.01 14 1 0.11 -0.02 0.25 0.02 0.12 0.18 -0.01 0.00 -0.03 15 6 0.08 0.03 0.00 0.08 0.01 0.00 0.01 -0.02 0.02 16 1 0.20 0.06 -0.08 -0.22 0.02 0.30 -0.32 0.00 0.38 17 1 0.00 0.09 -0.02 0.52 -0.09 0.10 0.43 -0.23 0.13 18 1 0.12 -0.07 0.10 -0.01 0.09 -0.46 -0.09 0.14 -0.40 19 8 0.04 0.05 0.02 0.03 0.03 0.04 -0.01 -0.01 -0.01 20 8 -0.05 0.02 0.03 0.06 -0.03 0.04 -0.04 0.04 -0.02 21 8 -0.06 0.01 0.14 0.06 0.01 -0.10 -0.07 -0.03 0.10 22 8 -0.09 -0.08 -0.09 0.00 -0.01 0.00 -0.01 -0.02 -0.01 23 1 -0.16 -0.25 -0.28 0.04 0.15 0.15 -0.03 -0.16 -0.13 13 14 15 A A A Frequencies -- 329.2284 365.8651 398.1127 Red. masses -- 2.6723 3.0502 4.0859 Frc consts -- 0.1707 0.2406 0.3816 IR Inten -- 1.9448 2.1516 4.9577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.10 0.02 -0.03 -0.15 0.10 0.00 0.26 -0.43 2 6 -0.10 -0.10 -0.03 0.01 -0.12 -0.05 -0.03 0.17 -0.07 3 1 -0.11 -0.07 0.01 0.04 -0.16 -0.12 -0.14 0.31 0.21 4 1 -0.10 -0.19 -0.13 0.04 -0.21 -0.09 -0.11 0.37 -0.08 5 6 -0.01 -0.05 -0.02 0.02 0.01 -0.06 0.03 -0.15 -0.02 6 6 0.02 0.01 -0.04 -0.02 -0.01 -0.03 -0.06 -0.06 -0.07 7 1 -0.02 0.02 -0.04 0.03 -0.03 -0.03 -0.09 -0.09 -0.08 8 6 0.10 0.07 -0.05 -0.08 -0.03 0.03 -0.03 0.00 -0.01 9 1 0.10 0.04 -0.01 -0.07 -0.03 0.04 -0.01 -0.03 0.04 10 1 0.10 0.10 -0.05 -0.10 -0.01 0.04 -0.07 0.06 0.01 11 6 0.18 -0.04 -0.02 -0.13 0.01 0.02 -0.03 -0.02 0.01 12 1 0.28 -0.10 0.02 -0.15 0.02 0.02 -0.01 -0.05 0.04 13 1 0.28 -0.02 -0.02 -0.19 0.02 0.03 -0.02 0.02 0.02 14 1 0.07 -0.15 0.01 -0.08 0.05 -0.03 -0.05 -0.04 -0.01 15 6 -0.14 -0.08 0.14 0.15 -0.08 0.16 0.02 -0.15 -0.11 16 1 -0.34 -0.05 0.38 0.39 0.16 0.21 0.06 -0.19 -0.21 17 1 -0.01 -0.35 0.20 -0.01 -0.27 0.16 -0.01 -0.03 -0.13 18 1 -0.20 0.13 0.02 0.22 -0.26 0.42 0.03 -0.20 -0.10 19 8 0.03 0.01 0.00 0.14 0.16 -0.05 0.20 0.03 0.11 20 8 -0.04 0.05 0.00 -0.08 0.07 -0.05 0.04 -0.02 0.12 21 8 -0.03 0.04 -0.03 -0.03 -0.01 -0.01 -0.16 -0.03 -0.04 22 8 0.01 0.09 0.03 0.00 0.01 0.01 0.01 0.15 0.07 23 1 -0.01 0.05 -0.01 -0.02 -0.02 -0.03 0.01 0.01 -0.04 16 17 18 A A A Frequencies -- 463.5182 502.3524 570.0328 Red. masses -- 3.2595 3.6363 3.9900 Frc consts -- 0.4126 0.5407 0.7639 IR Inten -- 0.1986 6.3950 6.2859 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.02 0.18 -0.17 -0.03 -0.08 0.12 0.07 -0.08 2 6 0.01 0.00 0.11 -0.04 -0.02 -0.15 0.01 0.02 0.12 3 1 0.08 -0.06 -0.04 -0.13 -0.02 -0.04 0.07 0.09 0.11 4 1 0.05 0.00 0.22 -0.08 -0.08 -0.36 0.03 0.14 0.32 5 6 -0.13 0.05 0.06 0.05 0.07 -0.11 -0.05 -0.13 0.08 6 6 -0.14 -0.05 -0.08 0.01 0.12 -0.15 -0.06 0.10 0.09 7 1 -0.22 -0.07 -0.08 0.06 0.27 -0.12 -0.23 0.22 0.13 8 6 0.04 0.10 -0.03 -0.09 0.17 -0.01 -0.10 0.22 -0.05 9 1 0.16 -0.04 0.17 -0.08 0.03 0.23 -0.13 0.21 0.01 10 1 0.05 0.33 0.02 -0.17 0.46 0.06 -0.10 0.24 -0.04 11 6 0.13 -0.02 -0.01 -0.05 0.01 0.02 -0.02 0.01 0.01 12 1 0.28 -0.10 0.03 0.06 -0.05 0.05 0.16 -0.05 -0.01 13 1 0.26 -0.01 -0.01 0.03 0.03 0.02 0.16 -0.06 -0.02 14 1 -0.03 -0.17 0.04 -0.16 -0.09 0.04 -0.23 -0.17 0.15 15 6 0.10 0.05 -0.01 -0.02 0.06 0.04 -0.04 -0.20 -0.05 16 1 0.26 0.18 -0.01 -0.03 0.10 0.10 -0.06 -0.27 -0.12 17 1 0.24 0.16 0.01 -0.13 -0.12 0.04 -0.01 -0.08 -0.07 18 1 0.15 -0.25 -0.09 -0.02 0.16 0.17 -0.05 -0.22 -0.12 19 8 -0.07 0.13 -0.02 0.01 -0.03 0.11 0.09 0.04 -0.06 20 8 0.05 -0.04 -0.02 0.09 -0.07 0.13 -0.06 0.05 -0.07 21 8 -0.13 -0.15 -0.04 0.03 -0.08 0.06 0.16 0.03 0.01 22 8 0.04 -0.03 0.02 0.03 -0.17 -0.03 0.01 -0.14 -0.04 23 1 0.08 -0.12 -0.01 0.00 -0.17 -0.06 -0.03 -0.02 0.01 19 20 21 A A A Frequencies -- 609.1284 758.9509 800.2106 Red. masses -- 3.7983 1.9646 1.9034 Frc consts -- 0.8303 0.6667 0.7181 IR Inten -- 3.4351 0.3854 3.2359 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.02 0.25 0.06 -0.02 -0.10 0.10 -0.02 -0.06 2 6 -0.01 0.00 0.17 0.01 -0.01 -0.11 -0.02 0.00 -0.09 3 1 -0.14 -0.02 0.33 0.06 -0.03 -0.20 0.11 -0.04 -0.30 4 1 -0.07 -0.09 -0.13 0.04 -0.01 -0.02 0.05 -0.01 0.12 5 6 0.22 -0.01 0.10 -0.02 0.01 -0.01 -0.09 0.02 -0.01 6 6 0.00 -0.01 -0.10 -0.07 -0.03 0.13 -0.08 -0.05 0.09 7 1 -0.12 -0.02 -0.09 -0.07 -0.19 0.09 -0.19 0.01 0.12 8 6 -0.04 0.05 -0.03 -0.01 0.11 0.07 -0.02 -0.04 -0.08 9 1 -0.04 -0.04 0.12 0.04 0.34 -0.40 -0.07 -0.25 0.35 10 1 -0.09 0.23 0.01 -0.06 -0.43 -0.05 0.26 0.35 -0.01 11 6 -0.05 0.00 0.02 0.01 0.03 0.01 0.01 -0.01 -0.03 12 1 -0.04 -0.03 0.06 0.35 0.03 -0.23 -0.22 -0.09 0.26 13 1 0.02 0.03 0.02 -0.11 -0.21 -0.04 0.37 0.18 -0.01 14 1 -0.08 -0.03 0.04 -0.18 -0.17 -0.01 0.02 0.04 0.17 15 6 0.03 0.15 0.04 0.01 0.09 0.03 0.00 0.08 0.02 16 1 -0.19 -0.16 -0.12 0.01 0.10 0.04 0.06 0.14 0.03 17 1 -0.06 0.33 0.00 0.02 0.09 0.03 0.04 0.13 0.03 18 1 -0.04 0.46 -0.02 0.00 0.12 0.02 0.02 -0.01 0.00 19 8 0.13 -0.15 -0.08 0.07 -0.07 0.01 0.11 -0.09 0.01 20 8 -0.10 0.07 -0.09 -0.01 0.01 0.01 -0.02 0.02 0.01 21 8 -0.10 -0.08 -0.02 -0.03 -0.04 -0.06 0.04 0.03 0.01 22 8 0.02 0.00 0.02 0.02 -0.02 0.01 -0.02 0.02 -0.01 23 1 0.05 -0.07 -0.01 0.03 -0.01 0.03 -0.02 0.04 0.00 22 23 24 A A A Frequencies -- 832.1935 947.4097 956.7801 Red. masses -- 2.9719 1.6680 1.6360 Frc consts -- 1.2127 0.8821 0.8824 IR Inten -- 5.4206 2.7212 2.3878 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 -0.40 -0.07 0.00 0.29 0.07 0.04 -0.41 2 6 0.07 -0.06 -0.14 0.00 0.05 0.06 0.00 -0.08 0.07 3 1 -0.08 0.09 0.21 -0.03 -0.06 0.00 -0.02 0.19 0.35 4 1 -0.03 0.05 -0.36 0.01 -0.07 -0.06 -0.08 0.22 0.23 5 6 0.18 -0.11 0.10 0.03 0.08 -0.07 -0.02 -0.08 -0.05 6 6 -0.07 -0.06 0.13 0.07 -0.04 0.08 0.03 -0.07 -0.04 7 1 -0.23 -0.12 0.13 0.28 -0.25 0.01 0.06 -0.01 -0.02 8 6 -0.02 0.03 -0.04 0.03 0.05 -0.02 0.02 0.02 -0.03 9 1 -0.07 -0.05 0.12 -0.12 0.10 -0.02 0.17 -0.02 -0.03 10 1 0.19 0.14 -0.03 0.39 -0.05 -0.07 0.01 0.04 -0.02 11 6 -0.02 0.00 -0.02 -0.10 0.02 -0.03 -0.06 0.02 0.02 12 1 -0.06 -0.07 0.14 -0.07 -0.13 0.20 0.11 -0.03 -0.02 13 1 0.26 0.06 -0.02 0.37 0.05 -0.05 -0.01 -0.08 -0.01 14 1 -0.12 -0.06 0.16 -0.31 -0.15 0.29 -0.21 -0.12 0.07 15 6 0.06 0.02 0.04 -0.01 -0.06 -0.06 -0.01 0.11 -0.05 16 1 -0.13 -0.20 -0.05 -0.01 0.03 0.06 0.11 0.44 0.25 17 1 -0.07 0.08 0.01 -0.09 -0.30 -0.05 0.01 -0.28 0.02 18 1 0.01 0.31 0.08 0.01 -0.01 0.07 0.05 0.01 0.18 19 8 -0.15 0.14 -0.03 -0.02 -0.01 0.01 0.00 -0.01 0.00 20 8 0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 8 0.00 0.00 -0.02 -0.05 -0.02 -0.04 0.05 0.00 0.04 22 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.04 -0.01 23 1 0.01 0.01 0.02 0.02 -0.01 0.02 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 962.6802 990.4960 1033.9918 Red. masses -- 1.9287 2.3924 1.3840 Frc consts -- 1.0531 1.3829 0.8718 IR Inten -- 17.9683 9.3938 1.1079 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.03 0.20 0.13 -0.01 -0.29 0.23 -0.02 -0.03 2 6 0.01 0.04 -0.05 -0.05 -0.06 -0.05 -0.11 0.00 -0.01 3 1 -0.01 -0.11 -0.18 0.08 0.06 -0.11 0.18 0.01 -0.38 4 1 0.04 -0.14 -0.17 -0.01 0.09 0.26 0.03 0.04 0.50 5 6 -0.01 0.01 0.04 -0.05 -0.10 0.06 0.01 0.00 0.00 6 6 0.04 -0.12 -0.07 0.18 0.06 -0.04 0.02 0.02 -0.02 7 1 0.04 -0.05 -0.05 0.24 -0.04 -0.07 -0.03 0.02 -0.02 8 6 0.04 0.03 -0.05 0.08 0.06 -0.02 0.04 0.00 -0.02 9 1 0.36 -0.06 -0.06 -0.20 0.17 -0.06 0.09 -0.02 -0.01 10 1 0.00 0.07 -0.04 0.17 -0.02 -0.04 0.03 0.03 -0.01 11 6 -0.10 0.04 0.04 -0.09 -0.06 0.01 -0.03 -0.01 0.03 12 1 0.24 -0.04 -0.07 -0.30 -0.06 0.16 0.01 0.00 -0.02 13 1 -0.03 -0.17 -0.01 0.00 0.08 0.04 -0.09 -0.05 0.02 14 1 -0.39 -0.24 0.10 0.00 0.05 0.08 -0.06 -0.03 0.00 15 6 -0.03 -0.03 0.07 -0.04 0.05 0.09 0.10 -0.02 0.00 16 1 0.04 -0.15 -0.17 0.10 0.01 -0.10 -0.22 -0.30 -0.03 17 1 0.15 0.39 0.04 0.20 0.46 0.08 -0.22 -0.11 -0.06 18 1 -0.04 -0.21 -0.22 -0.03 -0.24 -0.20 0.02 0.49 0.14 19 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 8 0.08 -0.01 0.08 -0.09 0.04 -0.05 0.01 -0.04 0.00 22 8 -0.06 0.08 -0.02 0.06 -0.07 0.03 -0.02 0.03 -0.01 23 1 -0.01 0.02 -0.03 0.00 -0.01 0.02 0.02 -0.02 -0.01 28 29 30 A A A Frequencies -- 1041.8386 1079.3248 1122.0381 Red. masses -- 3.3636 2.5230 2.0176 Frc consts -- 2.1511 1.7317 1.4965 IR Inten -- 0.9946 4.9302 5.0231 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.09 -0.08 0.00 0.11 -0.07 0.02 -0.26 2 6 0.00 -0.02 0.00 0.04 0.03 -0.02 0.04 -0.07 0.02 3 1 0.00 0.03 0.05 -0.04 -0.05 0.01 -0.05 0.10 0.30 4 1 -0.01 0.03 0.03 0.01 -0.06 -0.20 -0.07 0.15 -0.07 5 6 -0.02 -0.02 0.00 0.02 0.01 0.03 -0.08 0.05 -0.04 6 6 0.09 0.04 0.03 -0.05 0.12 0.08 -0.07 0.18 -0.01 7 1 0.31 -0.09 -0.02 -0.37 0.28 0.14 0.15 0.27 -0.01 8 6 -0.10 0.07 0.07 0.20 0.05 -0.08 0.05 -0.12 0.06 9 1 -0.59 0.27 -0.02 0.20 0.03 -0.03 0.24 -0.14 -0.01 10 1 -0.08 -0.07 0.03 0.22 0.08 -0.07 0.33 -0.19 0.02 11 6 0.07 -0.01 -0.07 -0.10 -0.12 0.10 -0.04 0.06 -0.03 12 1 -0.19 0.01 0.10 -0.31 0.01 0.03 0.19 -0.08 0.05 13 1 0.20 0.19 -0.03 -0.45 -0.03 0.14 0.24 -0.07 -0.07 14 1 0.24 0.17 0.02 0.13 0.08 -0.11 -0.26 -0.13 0.15 15 6 -0.01 0.01 0.03 -0.05 0.00 -0.05 0.03 -0.03 0.06 16 1 0.03 -0.02 -0.04 0.07 0.19 0.08 -0.08 -0.25 -0.12 17 1 0.06 0.15 0.02 0.04 -0.18 0.00 -0.04 0.23 0.01 18 1 -0.01 -0.10 -0.08 -0.01 -0.15 0.04 -0.03 0.10 -0.10 19 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 -0.01 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 21 8 0.11 -0.26 0.01 0.02 -0.11 -0.04 0.00 -0.05 -0.03 22 8 -0.13 0.17 -0.05 -0.04 0.04 -0.01 -0.01 0.00 0.00 23 1 0.09 -0.10 -0.05 0.05 -0.06 -0.01 0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1160.5103 1194.1799 1234.3944 Red. masses -- 2.3051 2.3103 2.6615 Frc consts -- 1.8291 1.9412 2.3894 IR Inten -- 35.6166 8.0582 6.6275 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.02 0.05 0.08 -0.01 0.16 0.16 -0.02 -0.46 2 6 -0.06 0.02 -0.04 -0.04 0.05 -0.01 -0.03 -0.12 -0.04 3 1 0.10 -0.01 -0.26 0.04 -0.08 -0.24 0.16 0.25 0.04 4 1 0.04 -0.05 0.19 0.05 -0.13 0.06 -0.10 0.24 0.15 5 6 0.14 -0.02 0.08 0.08 -0.10 0.06 0.10 0.29 0.11 6 6 0.10 0.12 0.06 -0.11 0.05 -0.15 -0.01 -0.04 -0.05 7 1 -0.11 0.19 0.10 -0.26 0.04 -0.14 -0.38 -0.32 -0.08 8 6 -0.07 -0.13 -0.02 0.05 0.00 0.16 0.01 0.03 0.03 9 1 0.01 -0.24 0.15 0.10 0.16 -0.18 0.02 0.07 -0.06 10 1 -0.10 0.13 0.05 0.17 -0.43 0.06 -0.04 -0.07 0.01 11 6 0.02 0.11 0.01 -0.03 -0.02 -0.10 0.00 -0.02 -0.02 12 1 0.41 0.03 -0.12 -0.17 -0.14 0.21 -0.09 -0.02 0.05 13 1 0.08 -0.17 -0.06 0.35 0.16 -0.07 0.03 0.06 0.00 14 1 -0.24 -0.15 0.01 -0.01 0.04 0.21 0.03 0.03 0.04 15 6 -0.09 0.01 -0.04 -0.03 0.04 -0.04 -0.06 -0.08 -0.02 16 1 0.14 0.27 0.07 0.08 0.21 0.08 0.03 -0.09 -0.09 17 1 0.15 -0.14 0.03 0.08 -0.12 0.01 0.02 -0.15 0.00 18 1 0.00 -0.35 0.02 0.01 -0.07 0.08 -0.03 -0.30 -0.10 19 8 -0.02 0.00 -0.03 0.00 0.01 -0.04 0.01 -0.03 0.03 20 8 0.00 0.00 0.02 0.00 0.00 0.04 -0.01 0.00 -0.04 21 8 -0.05 -0.06 -0.06 0.05 0.02 0.05 0.00 0.01 0.04 22 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.05 -0.05 0.00 -0.03 0.01 -0.02 0.02 -0.03 0.00 34 35 36 A A A Frequencies -- 1272.0722 1299.5497 1308.7800 Red. masses -- 4.6841 2.6499 1.6528 Frc consts -- 4.4658 2.6367 1.6680 IR Inten -- 0.6610 8.6156 1.7771 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.04 0.00 0.13 -0.03 0.14 0.08 0.00 0.01 2 6 0.05 0.05 -0.07 -0.06 0.01 0.03 -0.04 0.01 0.01 3 1 -0.07 -0.19 -0.15 0.02 0.08 0.01 0.06 0.01 -0.11 4 1 0.03 -0.14 -0.36 0.03 0.00 0.29 -0.01 -0.02 0.06 5 6 -0.16 -0.06 0.22 0.14 -0.02 -0.19 0.08 -0.03 -0.02 6 6 0.14 0.01 -0.06 -0.03 -0.05 0.08 -0.11 0.04 -0.04 7 1 -0.30 0.04 -0.02 -0.07 0.35 0.17 0.29 -0.36 -0.16 8 6 0.02 -0.03 0.03 -0.01 0.03 0.03 -0.04 0.00 -0.05 9 1 -0.18 0.05 0.00 0.43 -0.03 -0.10 -0.23 -0.02 0.09 10 1 -0.16 -0.02 0.05 -0.38 0.01 0.06 0.67 -0.05 -0.11 11 6 -0.02 0.04 -0.02 -0.01 -0.04 -0.06 0.03 0.00 0.08 12 1 0.08 -0.04 0.04 -0.16 -0.07 0.11 0.10 0.11 -0.16 13 1 0.10 -0.02 -0.04 0.11 0.14 -0.02 -0.18 -0.10 0.06 14 1 -0.11 -0.04 0.08 0.06 0.05 0.10 0.06 -0.01 -0.17 15 6 0.06 0.02 -0.09 -0.05 -0.01 0.06 -0.03 0.00 0.01 16 1 -0.17 0.08 0.22 0.18 0.03 -0.13 0.08 0.07 -0.02 17 1 -0.17 -0.28 -0.08 0.16 0.21 0.06 0.08 0.05 0.02 18 1 0.08 0.17 0.25 -0.06 -0.03 -0.14 -0.02 -0.06 -0.03 19 8 0.02 0.00 0.27 -0.03 0.02 0.17 -0.01 0.01 0.09 20 8 -0.01 0.00 -0.28 0.01 -0.02 -0.14 0.00 -0.01 -0.08 21 8 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.01 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 37 38 39 A A A Frequencies -- 1331.8611 1375.4951 1397.2975 Red. masses -- 1.2786 1.2188 1.5030 Frc consts -- 1.3363 1.3586 1.7290 IR Inten -- 6.0209 1.7677 1.3581 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.08 0.09 0.03 -0.16 -0.05 0.00 0.00 2 6 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.01 3 1 0.02 -0.03 -0.08 0.10 0.00 -0.15 0.01 -0.01 0.00 4 1 0.00 -0.02 -0.07 -0.04 -0.03 -0.13 -0.02 0.04 -0.03 5 6 -0.01 0.00 0.09 0.02 0.03 0.06 -0.02 0.01 -0.01 6 6 -0.02 0.05 0.03 -0.04 -0.09 -0.01 0.11 -0.05 -0.02 7 1 0.55 -0.21 -0.07 0.41 0.65 0.12 -0.38 0.37 0.10 8 6 -0.08 0.03 -0.01 0.01 0.02 0.01 -0.15 0.04 0.04 9 1 0.69 -0.15 -0.11 -0.14 0.04 0.05 0.30 -0.04 -0.06 10 1 -0.09 0.08 0.00 0.07 -0.08 -0.02 0.65 -0.16 -0.07 11 6 0.00 -0.05 -0.02 0.01 0.00 0.00 0.01 -0.03 0.02 12 1 -0.12 -0.01 -0.01 -0.04 0.02 0.00 0.04 0.07 -0.15 13 1 0.06 0.12 0.01 -0.05 -0.01 0.01 0.02 0.12 0.05 14 1 0.14 0.08 -0.02 -0.03 -0.03 0.00 0.14 0.08 -0.06 15 6 0.00 -0.01 -0.03 0.00 0.01 -0.02 0.01 0.00 0.01 16 1 -0.01 0.04 0.04 -0.05 -0.03 0.00 -0.01 -0.03 -0.02 17 1 0.02 -0.08 -0.01 0.00 -0.09 0.00 -0.03 -0.02 0.00 18 1 0.01 0.03 0.09 0.02 -0.08 0.04 0.00 0.01 -0.02 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.02 22 8 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 0.01 0.01 23 1 0.02 -0.02 0.01 -0.31 0.35 -0.06 0.13 -0.15 0.02 40 41 42 A A A Frequencies -- 1411.8041 1414.4097 1422.0432 Red. masses -- 1.2338 1.2381 1.2594 Frc consts -- 1.4489 1.4593 1.5006 IR Inten -- 46.6340 28.2022 2.1835 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.08 -0.22 0.04 -0.03 0.04 0.03 -0.01 0.02 2 6 -0.01 0.01 0.06 -0.01 -0.01 -0.02 0.00 0.00 -0.01 3 1 0.11 -0.09 -0.21 0.03 0.08 0.02 0.00 0.03 0.02 4 1 -0.05 -0.07 -0.20 -0.01 0.03 0.01 0.01 0.00 0.01 5 6 0.01 -0.02 -0.02 0.01 0.02 0.04 0.00 0.01 0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.04 -0.02 -0.02 -0.02 0.00 7 1 0.11 0.07 0.01 0.23 0.26 0.03 0.07 0.07 0.02 8 6 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 9 1 -0.05 0.01 0.02 -0.13 0.03 0.03 -0.10 0.04 0.01 10 1 -0.08 0.00 0.00 -0.01 -0.03 0.00 -0.09 0.02 0.00 11 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.13 -0.03 0.05 12 1 0.01 -0.02 0.02 -0.06 0.00 0.06 0.47 -0.05 -0.30 13 1 0.00 -0.02 -0.01 -0.08 -0.05 -0.01 0.54 0.08 0.02 14 1 0.00 0.01 0.01 -0.06 -0.06 0.02 0.36 0.37 -0.23 15 6 0.01 0.09 0.03 -0.01 -0.08 -0.03 0.00 -0.01 -0.01 16 1 -0.15 -0.28 -0.25 0.12 0.25 0.23 0.00 0.03 0.04 17 1 -0.07 -0.37 0.07 0.08 0.31 -0.06 0.00 0.04 -0.01 18 1 0.07 -0.34 -0.12 -0.05 0.27 0.13 0.00 0.02 0.02 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 8 0.01 0.03 -0.02 0.01 0.04 -0.03 0.00 0.01 0.00 22 8 -0.03 0.00 0.02 -0.03 0.00 0.02 0.00 0.00 0.00 23 1 0.38 -0.44 0.07 0.45 -0.52 0.08 0.03 -0.03 0.01 43 44 45 A A A Frequencies -- 1434.4975 1482.6205 1490.0664 Red. masses -- 1.2794 1.0684 1.0558 Frc consts -- 1.5512 1.3838 1.3811 IR Inten -- 26.0712 0.8000 2.1930 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.15 -0.45 -0.12 0.08 -0.22 0.40 -0.08 0.18 2 6 -0.01 0.01 0.13 0.02 0.02 -0.01 -0.03 -0.01 0.00 3 1 0.24 -0.19 -0.42 -0.26 -0.30 0.05 0.18 0.36 0.09 4 1 -0.14 -0.06 -0.43 0.15 -0.17 0.23 -0.06 -0.10 -0.26 5 6 0.00 0.00 -0.04 0.00 0.02 0.02 -0.01 -0.02 0.00 6 6 0.03 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.18 -0.13 -0.01 0.05 0.07 0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.01 -0.04 0.02 9 1 0.02 0.01 -0.03 -0.04 0.21 -0.40 0.02 0.16 -0.34 10 1 -0.05 0.05 0.02 0.13 0.42 0.10 0.10 0.35 0.09 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.04 -0.02 0.00 0.00 -0.04 0.08 0.01 -0.05 0.07 13 1 0.03 0.00 0.00 0.01 -0.11 -0.02 -0.03 -0.07 -0.02 14 1 0.02 0.02 0.01 0.03 0.02 -0.06 0.03 0.03 0.00 15 6 -0.01 -0.06 0.00 -0.02 -0.01 0.02 0.03 0.00 0.01 16 1 0.17 0.19 0.10 0.26 0.04 -0.20 -0.06 0.08 0.18 17 1 0.02 0.23 -0.03 0.06 -0.18 0.05 -0.35 0.04 -0.07 18 1 -0.07 0.25 -0.02 -0.07 0.20 -0.13 0.00 -0.11 -0.25 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.07 0.08 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1497.0226 1503.1359 1507.4658 Red. masses -- 1.0487 1.0416 1.0598 Frc consts -- 1.3847 1.3865 1.4189 IR Inten -- 1.9937 8.1623 7.4036 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.06 0.25 -0.07 0.00 0.01 0.18 -0.07 0.17 2 6 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.28 0.14 -0.21 0.00 -0.02 -0.02 0.14 0.25 0.05 4 1 -0.22 0.51 -0.07 -0.01 0.05 0.03 -0.07 0.02 -0.18 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 0.03 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.01 0.00 0.04 0.00 -0.01 0.02 0.00 -0.01 8 6 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 0.01 -0.01 9 1 -0.01 0.12 -0.24 -0.07 0.03 -0.07 -0.04 -0.07 0.16 10 1 0.04 0.24 0.06 0.04 0.11 0.01 -0.05 -0.14 -0.03 11 6 0.00 0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 12 1 -0.01 -0.05 0.10 0.38 -0.11 -0.12 0.03 0.02 -0.06 13 1 0.03 -0.14 -0.03 -0.39 0.40 0.10 -0.01 0.07 0.02 14 1 0.03 0.02 -0.09 0.09 0.17 0.65 -0.02 -0.01 0.05 15 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.03 16 1 -0.04 -0.10 -0.12 -0.02 -0.01 0.00 0.46 0.06 -0.39 17 1 0.29 -0.04 0.06 0.03 0.01 0.00 0.10 -0.36 0.09 18 1 0.03 0.02 0.25 0.01 -0.01 0.04 -0.13 0.39 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1514.4612 1518.7591 3044.1660 Red. masses -- 1.0558 1.0549 1.0827 Frc consts -- 1.4268 1.4337 5.9112 IR Inten -- 7.8821 7.0327 6.2830 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.00 0.02 0.41 0.00 -0.06 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 1 0.03 -0.01 -0.04 -0.04 0.13 0.16 0.01 -0.01 0.01 4 1 -0.03 0.08 0.01 0.07 -0.34 -0.15 -0.02 -0.01 0.01 5 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 -0.08 7 1 0.01 0.01 0.00 -0.07 -0.04 0.00 0.07 -0.21 0.92 8 6 0.02 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 9 1 -0.05 0.07 -0.13 -0.01 0.05 -0.09 0.01 0.04 0.03 10 1 -0.05 0.14 0.06 0.04 0.09 0.02 -0.02 0.06 -0.30 11 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 0.39 -0.51 -0.02 0.04 -0.05 0.00 0.00 0.00 13 1 0.20 0.49 0.12 0.01 0.05 0.01 0.00 -0.01 0.03 14 1 -0.28 -0.31 -0.04 -0.03 -0.03 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 16 1 0.00 0.02 0.02 -0.14 -0.19 -0.14 0.00 0.00 0.00 17 1 -0.05 0.00 -0.01 0.51 0.05 0.08 0.00 0.00 -0.01 18 1 0.00 -0.02 -0.04 0.06 0.03 0.50 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 3053.1781 3062.7912 3065.0388 Red. masses -- 1.0390 1.0651 1.0353 Frc consts -- 5.7066 5.8869 5.7303 IR Inten -- 23.5576 17.4050 7.1737 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.07 -0.02 0.01 0.14 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 3 1 0.00 0.00 0.00 -0.08 0.06 -0.06 0.14 -0.10 0.10 4 1 -0.01 0.00 0.00 0.09 0.03 -0.02 -0.19 -0.07 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 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 7 1 0.00 0.01 -0.05 0.02 -0.06 0.29 0.00 0.00 -0.01 8 6 0.00 0.00 0.01 0.00 0.04 -0.05 0.00 0.00 0.00 9 1 0.00 0.01 0.01 -0.10 -0.32 -0.19 0.00 -0.01 -0.01 10 1 -0.01 0.02 -0.10 0.07 -0.17 0.81 0.00 0.01 -0.05 11 6 0.04 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 -0.34 -0.22 -0.02 -0.05 -0.03 0.00 0.01 0.01 13 1 0.06 -0.16 0.71 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.35 0.38 -0.06 -0.10 0.11 -0.02 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 16 1 0.00 0.01 0.00 -0.04 0.04 -0.04 -0.28 0.33 -0.28 17 1 0.00 0.00 0.01 -0.01 0.01 0.05 -0.11 0.06 0.52 18 1 0.00 0.00 0.00 0.06 0.01 -0.01 0.56 0.10 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.9822 3117.8567 3125.0651 Red. masses -- 1.0373 1.0959 1.1019 Frc consts -- 5.7603 6.2765 6.3405 IR Inten -- 21.0619 10.3334 25.6094 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.43 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 3 1 -0.40 0.28 -0.28 -0.01 0.01 -0.01 -0.03 0.02 -0.02 4 1 0.54 0.21 -0.15 -0.02 -0.01 0.01 -0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 -0.02 0.00 -0.01 0.04 0.01 -0.01 0.06 8 6 0.00 -0.01 0.01 -0.01 -0.04 -0.04 -0.01 -0.03 -0.05 9 1 0.02 0.06 0.04 0.17 0.56 0.31 0.14 0.45 0.24 10 1 -0.01 0.03 -0.16 0.01 -0.05 0.18 0.02 -0.07 0.31 11 6 0.00 0.00 0.00 0.03 -0.01 0.05 -0.04 0.05 -0.04 12 1 0.00 0.01 0.00 -0.10 -0.29 -0.16 -0.04 -0.07 -0.06 13 1 0.00 0.00 0.01 -0.03 0.10 -0.45 0.02 -0.09 0.42 14 1 0.02 -0.02 0.00 -0.27 0.30 -0.03 0.43 -0.46 0.06 15 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.09 0.10 -0.09 0.02 -0.03 0.03 0.03 -0.04 0.03 17 1 -0.04 0.02 0.18 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.18 0.03 -0.03 0.07 0.01 -0.01 0.08 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3141.7881 3146.1636 3149.2425 Red. masses -- 1.1028 1.1023 1.1013 Frc consts -- 6.4134 6.4285 6.4353 IR Inten -- 1.0992 28.6876 24.5891 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.07 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 0.00 3 1 0.40 -0.30 0.30 0.29 -0.22 0.22 0.01 -0.01 0.01 4 1 0.49 0.20 -0.15 0.36 0.15 -0.11 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 9 1 0.01 0.04 0.02 0.01 0.01 0.01 0.09 0.27 0.15 10 1 0.00 -0.01 0.03 0.00 -0.01 0.02 0.01 -0.03 0.13 11 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.04 12 1 -0.05 -0.12 -0.07 0.06 0.14 0.09 0.25 0.63 0.38 13 1 0.00 0.01 -0.02 0.00 -0.01 0.05 0.02 -0.06 0.20 14 1 0.06 -0.06 0.01 -0.06 0.06 -0.01 -0.24 0.24 -0.05 15 6 0.05 -0.01 -0.01 -0.07 0.01 0.03 0.02 0.00 -0.02 16 1 -0.15 0.19 -0.16 0.14 -0.18 0.15 0.03 -0.03 0.02 17 1 -0.03 0.02 0.20 0.07 -0.05 -0.39 -0.05 0.03 0.24 18 1 -0.43 -0.08 0.07 0.59 0.11 -0.09 -0.17 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3152.7309 3165.6898 3823.7778 Red. masses -- 1.1028 1.1022 1.0686 Frc consts -- 6.4585 6.5083 9.2053 IR Inten -- 7.9381 6.1983 33.6164 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.01 0.06 0.85 0.22 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 0.00 3 1 0.05 -0.04 0.04 -0.23 0.15 -0.17 0.00 0.00 0.00 4 1 0.07 0.03 -0.02 0.30 0.10 -0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.40 -0.48 0.38 -0.02 0.02 -0.02 0.00 0.00 0.00 17 1 -0.13 0.09 0.61 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.59 -0.47 0.65 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1123.447361696.438612025.13556 X 0.99893 0.00492 -0.04596 Y -0.00573 0.99983 -0.01733 Z 0.04587 0.01757 0.99879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07710 0.05106 0.04277 Rotational constants (GHZ): 1.60643 1.06384 0.89117 Zero-point vibrational energy 508246.7 (Joules/Mol) 121.47388 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.35 112.63 148.15 186.80 279.54 (Kelvin) 292.86 305.49 310.54 368.33 396.40 415.97 451.14 473.69 526.40 572.79 666.90 722.77 820.15 876.40 1091.96 1151.32 1197.34 1363.11 1376.59 1385.08 1425.10 1487.68 1498.97 1552.91 1614.36 1669.71 1718.16 1776.02 1830.23 1869.76 1883.04 1916.25 1979.03 2010.40 2031.27 2035.02 2046.00 2063.92 2133.16 2143.87 2153.88 2162.67 2168.90 2178.97 2185.15 4379.87 4392.84 4406.67 4409.90 4417.01 4485.89 4496.27 4520.33 4526.62 4531.05 4536.07 4554.72 5501.56 Zero-point correction= 0.193581 (Hartree/Particle) Thermal correction to Energy= 0.205948 Thermal correction to Enthalpy= 0.206892 Thermal correction to Gibbs Free Energy= 0.155108 Sum of electronic and zero-point Energies= -536.986953 Sum of electronic and thermal Energies= -536.974586 Sum of electronic and thermal Enthalpies= -536.973641 Sum of electronic and thermal Free Energies= -537.025426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.234 44.456 108.989 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.736 Vibrational 127.457 38.494 36.968 Vibration 1 0.595 1.978 4.862 Vibration 2 0.600 1.964 3.933 Vibration 3 0.605 1.947 3.397 Vibration 4 0.612 1.923 2.949 Vibration 5 0.635 1.848 2.187 Vibration 6 0.639 1.835 2.101 Vibration 7 0.643 1.822 2.024 Vibration 8 0.645 1.817 1.994 Vibration 9 0.666 1.753 1.689 Vibration 10 0.677 1.719 1.561 Vibration 11 0.686 1.694 1.479 Vibration 12 0.701 1.648 1.343 Vibration 13 0.712 1.617 1.264 Vibration 14 0.739 1.542 1.097 Vibration 15 0.764 1.474 0.970 Vibration 16 0.821 1.331 0.756 Vibration 17 0.858 1.245 0.652 Vibration 18 0.926 1.096 0.504 Vibration 19 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.452320D-71 -71.344554 -164.276907 Total V=0 0.496949D+18 17.696311 40.747263 Vib (Bot) 0.449476D-85 -85.347293 -196.519406 Vib (Bot) 1 0.422840D+01 0.626176 1.441823 Vib (Bot) 2 0.263139D+01 0.420186 0.967513 Vib (Bot) 3 0.199198D+01 0.299285 0.689129 Vib (Bot) 4 0.157026D+01 0.195971 0.451241 Vib (Bot) 5 0.102850D+01 0.012205 0.028103 Vib (Bot) 6 0.978273D+00 -0.009540 -0.021967 Vib (Bot) 7 0.934552D+00 -0.029396 -0.067688 Vib (Bot) 8 0.918032D+00 -0.037142 -0.085523 Vib (Bot) 9 0.760184D+00 -0.119081 -0.274195 Vib (Bot) 10 0.699482D+00 -0.155223 -0.357415 Vib (Bot) 11 0.661763D+00 -0.179297 -0.412847 Vib (Bot) 12 0.601805D+00 -0.220544 -0.507822 Vib (Bot) 13 0.567797D+00 -0.245807 -0.565992 Vib (Bot) 14 0.499012D+00 -0.301889 -0.695125 Vib (Bot) 15 0.448321D+00 -0.348411 -0.802246 Vib (Bot) 16 0.365881D+00 -0.436661 -1.005448 Vib (Bot) 17 0.326483D+00 -0.486139 -1.119377 Vib (Bot) 18 0.269985D+00 -0.568660 -1.309388 Vib (Bot) 19 0.242833D+00 -0.614693 -1.415383 Vib (V=0) 0.493824D+04 3.693572 8.504764 Vib (V=0) 1 0.475785D+01 0.677411 1.559797 Vib (V=0) 2 0.317848D+01 0.502219 1.156402 Vib (V=0) 3 0.255377D+01 0.407182 0.937572 Vib (V=0) 4 0.214794D+01 0.332023 0.764510 Vib (V=0) 5 0.164360D+01 0.215796 0.496888 Vib (V=0) 6 0.159864D+01 0.203752 0.469155 Vib (V=0) 7 0.155990D+01 0.193097 0.444622 Vib (V=0) 8 0.154536D+01 0.189030 0.435258 Vib (V=0) 9 0.140988D+01 0.149182 0.343504 Vib (V=0) 10 0.135981D+01 0.133479 0.307346 Vib (V=0) 11 0.132942D+01 0.123661 0.284740 Vib (V=0) 12 0.128241D+01 0.108028 0.248743 Vib (V=0) 13 0.125657D+01 0.099186 0.228383 Vib (V=0) 14 0.120641D+01 0.081494 0.187648 Vib (V=0) 15 0.117156D+01 0.068764 0.158335 Vib (V=0) 16 0.111957D+01 0.049052 0.112946 Vib (V=0) 17 0.109715D+01 0.040267 0.092718 Vib (V=0) 18 0.106824D+01 0.028667 0.066009 Vib (V=0) 19 0.105585D+01 0.023602 0.054345 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.703265D+06 5.847119 13.463489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000454 0.000006761 -0.000000038 2 6 -0.000003233 -0.000005283 -0.000004456 3 1 0.000003759 -0.000002427 0.000004676 4 1 -0.000006735 -0.000002657 0.000002865 5 6 0.000021668 -0.000016776 0.000020687 6 6 0.000001897 0.000017619 0.000002827 7 1 0.000000445 -0.000000647 -0.000008269 8 6 0.000009555 0.000001569 0.000000723 9 1 -0.000003648 -0.000003402 -0.000006162 10 1 0.000003769 -0.000003761 0.000005185 11 6 -0.000010066 -0.000003151 0.000005032 12 1 0.000001933 0.000006927 0.000003342 13 1 0.000001069 0.000004714 -0.000009245 14 1 0.000006132 -0.000007109 0.000000034 15 6 -0.000006533 0.000004641 0.000003568 16 1 0.000002211 -0.000004512 0.000002740 17 1 0.000003314 0.000001058 -0.000008077 18 1 -0.000009884 -0.000000723 0.000001537 19 8 -0.000015452 0.000008128 -0.000016875 20 8 -0.000000220 0.000001735 0.000003551 21 8 -0.000003441 0.000006385 -0.000006316 22 8 -0.000021980 -0.000019688 0.000025515 23 1 0.000024986 0.000010596 -0.000022846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025515 RMS 0.000009442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034630 RMS 0.000005719 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 --- 0.00149 0.00193 0.00242 0.00333 0.00397 Eigenvalues --- 0.00602 0.00869 0.01019 0.03602 0.03739 Eigenvalues --- 0.03871 0.04252 0.04397 0.04516 0.04562 Eigenvalues --- 0.04564 0.04627 0.04650 0.06042 0.06647 Eigenvalues --- 0.06986 0.07287 0.07407 0.10694 0.12273 Eigenvalues --- 0.12297 0.12671 0.13534 0.13898 0.14285 Eigenvalues --- 0.14706 0.15330 0.15933 0.17201 0.18461 Eigenvalues --- 0.18776 0.19746 0.21348 0.22032 0.23320 Eigenvalues --- 0.27489 0.28935 0.29346 0.30002 0.32030 Eigenvalues --- 0.32406 0.32916 0.33618 0.33783 0.34281 Eigenvalues --- 0.34323 0.34411 0.34468 0.34637 0.34879 Eigenvalues --- 0.35010 0.35134 0.35171 0.35435 0.37027 Eigenvalues --- 0.42684 0.52419 0.54153 Angle between quadratic step and forces= 77.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033663 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00001 0.00000 0.00002 0.00002 2.05381 R2 2.05821 0.00001 0.00000 0.00002 0.00002 2.05823 R3 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R4 2.86421 0.00000 0.00000 -0.00001 -0.00001 2.86419 R5 2.91769 0.00002 0.00000 0.00002 0.00002 2.91771 R6 2.87453 0.00000 0.00000 0.00000 0.00000 2.87453 R7 2.79763 0.00002 0.00000 0.00016 0.00016 2.79779 R8 2.06896 0.00001 0.00000 0.00002 0.00002 2.06899 R9 2.88421 0.00001 0.00000 0.00004 0.00004 2.88425 R10 2.68238 0.00000 0.00000 -0.00003 -0.00003 2.68235 R11 2.05671 0.00001 0.00000 0.00003 0.00003 2.05674 R12 2.06440 0.00001 0.00000 0.00002 0.00002 2.06442 R13 2.87976 0.00000 0.00000 0.00000 0.00000 2.87975 R14 2.05554 0.00001 0.00000 0.00002 0.00002 2.05556 R15 2.06232 0.00001 0.00000 0.00003 0.00003 2.06235 R16 2.05873 0.00001 0.00000 0.00003 0.00003 2.05875 R17 2.05654 0.00001 0.00000 0.00002 0.00002 2.05656 R18 2.05718 0.00001 0.00000 0.00002 0.00002 2.05721 R19 2.05808 0.00001 0.00000 0.00003 0.00003 2.05811 R20 2.44860 0.00000 0.00000 -0.00002 -0.00002 2.44857 R21 2.68713 -0.00001 0.00000 -0.00002 -0.00002 2.68711 R22 1.81938 0.00003 0.00000 0.00007 0.00007 1.81945 A1 1.89129 0.00000 0.00000 -0.00001 -0.00001 1.89128 A2 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A3 1.93624 0.00000 0.00000 -0.00003 -0.00003 1.93621 A4 1.89326 0.00000 0.00000 0.00000 0.00000 1.89326 A5 1.91658 0.00000 0.00000 0.00002 0.00002 1.91661 A6 1.91997 0.00000 0.00000 0.00001 0.00001 1.91998 A7 1.97112 0.00000 0.00000 0.00005 0.00005 1.97117 A8 1.95584 0.00000 0.00000 0.00002 0.00002 1.95586 A9 1.80294 0.00000 0.00000 -0.00002 -0.00002 1.80291 A10 1.96625 0.00001 0.00000 0.00006 0.00006 1.96631 A11 1.89399 0.00000 0.00000 -0.00004 -0.00004 1.89395 A12 1.86176 0.00000 0.00000 -0.00009 -0.00009 1.86167 A13 1.87259 0.00000 0.00000 -0.00001 -0.00001 1.87258 A14 1.98714 0.00001 0.00000 -0.00001 -0.00001 1.98713 A15 1.96631 0.00000 0.00000 0.00001 0.00001 1.96632 A16 1.90879 0.00000 0.00000 -0.00008 -0.00008 1.90872 A17 1.90900 0.00000 0.00000 0.00001 0.00001 1.90901 A18 1.81905 0.00000 0.00000 0.00007 0.00007 1.81912 A19 1.88724 0.00000 0.00000 -0.00009 -0.00009 1.88715 A20 1.90756 0.00001 0.00000 0.00009 0.00009 1.90765 A21 1.97172 0.00000 0.00000 -0.00001 -0.00001 1.97171 A22 1.86803 0.00000 0.00000 0.00001 0.00001 1.86804 A23 1.90462 0.00000 0.00000 0.00001 0.00001 1.90463 A24 1.92151 0.00000 0.00000 -0.00001 -0.00001 1.92150 A25 1.94553 0.00000 0.00000 0.00000 0.00000 1.94552 A26 1.93304 0.00000 0.00000 0.00003 0.00003 1.93307 A27 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A28 1.88633 0.00000 0.00000 -0.00003 -0.00003 1.88630 A29 1.88846 0.00000 0.00000 0.00001 0.00001 1.88848 A30 1.88141 0.00000 0.00000 0.00000 0.00000 1.88141 A31 1.92662 0.00000 0.00000 0.00002 0.00002 1.92663 A32 1.94434 0.00000 0.00000 -0.00003 -0.00003 1.94431 A33 1.90436 0.00000 0.00000 -0.00001 -0.00001 1.90436 A34 1.90540 0.00000 0.00000 -0.00001 -0.00001 1.90539 A35 1.88927 0.00000 0.00000 0.00002 0.00002 1.88928 A36 1.89272 0.00000 0.00000 0.00001 0.00001 1.89274 A37 1.97692 0.00000 0.00000 0.00001 0.00001 1.97693 A38 1.91704 0.00000 0.00000 0.00000 0.00000 1.91703 A39 1.77390 -0.00001 0.00000 -0.00004 -0.00004 1.77386 D1 1.05699 0.00000 0.00000 0.00003 0.00003 1.05702 D2 -2.98302 0.00000 0.00000 0.00018 0.00018 -2.98284 D3 -0.98551 0.00000 0.00000 0.00007 0.00007 -0.98544 D4 -1.03322 0.00000 0.00000 0.00004 0.00004 -1.03318 D5 1.20996 0.00000 0.00000 0.00019 0.00019 1.21015 D6 -3.07572 0.00000 0.00000 0.00008 0.00008 -3.07564 D7 -3.11569 0.00000 0.00000 0.00002 0.00002 -3.11568 D8 -0.87252 0.00000 0.00000 0.00017 0.00017 -0.87235 D9 1.12499 0.00000 0.00000 0.00006 0.00006 1.12505 D10 -2.72643 0.00000 0.00000 0.00012 0.00012 -2.72631 D11 1.44216 0.00000 0.00000 0.00023 0.00023 1.44239 D12 -0.62447 0.00000 0.00000 0.00013 0.00013 -0.62433 D13 1.31898 0.00000 0.00000 -0.00001 -0.00001 1.31897 D14 -0.79561 0.00000 0.00000 0.00010 0.00010 -0.79551 D15 -2.86223 0.00000 0.00000 0.00000 0.00000 -2.86223 D16 -0.73845 0.00000 0.00000 0.00010 0.00010 -0.73836 D17 -2.85304 0.00000 0.00000 0.00021 0.00021 -2.85284 D18 1.36352 0.00000 0.00000 0.00011 0.00011 1.36362 D19 -0.96126 0.00000 0.00000 -0.00016 -0.00016 -0.96142 D20 -3.08119 0.00000 0.00000 -0.00014 -0.00014 -3.08133 D21 1.11282 0.00000 0.00000 -0.00013 -0.00013 1.11269 D22 1.28448 0.00000 0.00000 -0.00001 -0.00001 1.28447 D23 -0.83545 0.00000 0.00000 0.00001 0.00001 -0.83544 D24 -2.92463 0.00000 0.00000 0.00001 0.00001 -2.92461 D25 -2.92238 0.00000 0.00000 -0.00009 -0.00009 -2.92247 D26 1.24087 0.00000 0.00000 -0.00007 -0.00007 1.24080 D27 -0.84831 0.00000 0.00000 -0.00006 -0.00006 -0.84837 D28 -3.11872 0.00000 0.00000 -0.00013 -0.00013 -3.11884 D29 1.06834 0.00000 0.00000 -0.00016 -0.00016 1.06818 D30 -1.05445 0.00000 0.00000 -0.00015 -0.00015 -1.05461 D31 0.98997 0.00000 0.00000 0.00045 0.00045 0.99042 D32 -1.03772 0.00000 0.00000 0.00044 0.00044 -1.03728 D33 3.09976 0.00000 0.00000 0.00040 0.00040 3.10015 D34 -1.10432 0.00000 0.00000 0.00052 0.00052 -1.10380 D35 -3.13200 0.00000 0.00000 0.00051 0.00051 -3.13149 D36 1.00547 0.00000 0.00000 0.00047 0.00047 1.00594 D37 3.13917 0.00000 0.00000 0.00051 0.00051 3.13967 D38 1.11148 0.00000 0.00000 0.00050 0.00050 1.11198 D39 -1.03424 0.00000 0.00000 0.00045 0.00045 -1.03378 D40 -1.18114 0.00000 0.00000 -0.00013 -0.00013 -1.18127 D41 0.89978 0.00000 0.00000 -0.00012 -0.00012 0.89966 D42 2.93934 -0.00001 0.00000 -0.00017 -0.00017 2.93917 D43 1.10794 0.00000 0.00000 0.00032 0.00032 1.10826 D44 -0.99301 0.00000 0.00000 0.00035 0.00035 -0.99267 D45 -3.07565 0.00000 0.00000 0.00033 0.00033 -3.07532 D46 -3.07537 0.00000 0.00000 0.00021 0.00021 -3.07516 D47 1.10686 0.00000 0.00000 0.00024 0.00024 1.10710 D48 -0.97578 0.00000 0.00000 0.00022 0.00022 -0.97555 D49 -1.03001 0.00000 0.00000 0.00022 0.00022 -1.02978 D50 -3.13095 0.00000 0.00000 0.00025 0.00025 -3.13071 D51 1.06959 0.00000 0.00000 0.00023 0.00023 1.06982 D52 -1.77653 0.00000 0.00000 0.00055 0.00055 -1.77597 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001687 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.282377D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.544 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5211 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4804 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5263 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4195 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0924 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5239 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2957 -DE/DX = 0.0 ! ! R21 R(21,22) 1.422 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9628 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3627 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1915 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.9381 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4757 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8122 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0062 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.9368 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0614 -DE/DX = 0.0 ! ! A9 A(2,5,19) 103.3007 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.6579 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.5176 -DE/DX = 0.0 ! ! A12 A(15,5,19) 106.671 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2914 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.8545 -DE/DX = 0.0 ! ! A15 A(5,6,21) 112.6615 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.3659 -DE/DX = 0.0 ! ! A17 A(7,6,21) 109.3777 -DE/DX = 0.0 ! ! A18 A(8,6,21) 104.2239 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.1308 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.2951 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.9711 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.0304 -DE/DX = 0.0 ! ! A23 A(9,8,11) 109.1266 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0944 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.4706 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.7553 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.4119 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0788 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.201 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.7971 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3869 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.4027 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.1121 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.1712 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2471 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4451 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2693 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.838 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.6369 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.5611 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -170.9144 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.4657 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.1991 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 69.3254 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.2259 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.5161 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -49.9916 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.4571 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -156.2132 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 82.6296 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) -35.7793 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 75.5722 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -45.585 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -163.9938 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -42.3103 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -163.4674 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 78.1237 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -55.0761 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -176.5392 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 63.7598 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 73.5953 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -47.8678 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -167.5688 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -167.4403 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 71.0966 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -48.6043 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -178.6892 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 61.2113 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.4158 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 56.7212 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -59.4567 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 177.603 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -63.2727 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) -179.4506 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 57.609 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.861 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 63.683 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -59.2573 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -67.6744 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 51.5538 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 168.4119 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 63.48 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -56.8954 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -176.222 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -176.2059 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 63.4186 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -55.9079 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -59.015 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) -179.3904 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 61.283 -DE/DX = 0.0 ! ! 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ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 4 days 21 hours 33 minutes 1.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:23:30 2017.