Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254788/Gau-39243.inp" -scrdir="/scratch/8254788/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p005.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 2.35726 -1.22316 -1.37703 6 2.37081 -1.16198 -0.28566 1 2.37129 -2.17882 0.12205 1 3.29682 -0.66719 0.02609 6 1.15308 -0.402 0.24149 6 -0.14829 -0.99432 -0.32896 1 -0.10865 -2.07162 -0.11692 1 -0.1118 -0.88975 -1.42048 6 -1.5176 -0.48687 0.16441 1 -1.58561 -0.52152 1.25777 6 -2.64868 -1.31915 -0.44524 1 -2.54048 -2.37362 -0.16747 1 -2.63755 -1.24886 -1.53908 1 -3.61719 -0.95908 -0.08635 6 1.18471 -0.27219 1.76298 1 1.0447 -1.26036 2.21583 1 0.39658 0.3901 2.12913 1 2.15287 0.11851 2.09347 8 1.27709 1.02833 -0.22166 8 1.42885 1.15117 -1.52939 8 -1.80855 0.86234 -0.24348 8 -1.26645 1.78954 0.73307 1 -0.42998 2.05339 0.30066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5292 estimate D2E/DX2 ! ! R5 R(5,6) 1.5394 estimate D2E/DX2 ! ! R6 R(5,15) 1.5273 estimate D2E/DX2 ! ! R7 R(5,19) 1.5086 estimate D2E/DX2 ! ! R8 R(6,7) 1.0987 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.5414 estimate D2E/DX2 ! ! R11 R(9,10) 1.096 estimate D2E/DX2 ! ! R12 R(9,11) 1.5309 estimate D2E/DX2 ! ! R13 R(9,21) 1.4392 estimate D2E/DX2 ! ! R14 R(11,12) 1.0958 estimate D2E/DX2 ! ! R15 R(11,13) 1.0961 estimate D2E/DX2 ! ! R16 R(11,14) 1.0938 estimate D2E/DX2 ! ! R17 R(15,16) 1.096 estimate D2E/DX2 ! ! R18 R(15,17) 1.0926 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.3222 estimate D2E/DX2 ! ! R21 R(21,22) 1.4516 estimate D2E/DX2 ! ! R22 R(22,23) 0.9779 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6393 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6598 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2297 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2412 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.4721 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.527 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7456 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.6636 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4529 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.7937 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.6959 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.9179 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.978 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.6908 estimate D2E/DX2 ! ! A15 A(5,6,9) 120.3777 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5156 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.0426 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4575 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.3467 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.4812 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.4216 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.5255 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.4464 estimate D2E/DX2 ! ! A24 A(11,9,21) 104.3253 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.4413 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7942 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.1545 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.2802 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7253 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3788 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.4104 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7407 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4431 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4154 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.0544 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6824 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6516 estimate D2E/DX2 ! ! A38 A(9,21,22) 109.4283 estimate D2E/DX2 ! ! A39 A(21,22,23) 101.2041 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.5352 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.1957 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -66.0455 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.533 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.7361 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 173.8863 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.33 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.4009 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.7493 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 52.5219 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -61.1629 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 173.9356 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -75.0532 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 171.2619 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 46.3604 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 170.3461 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 56.6613 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -68.2402 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.1226 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 171.8046 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 50.6953 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.9858 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.0871 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.8036 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.9039 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.831 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.2783 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 54.5752 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -65.3182 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 172.553 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -52.5027 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -174.4431 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 68.8364 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 68.3889 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -53.5515 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -170.272 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -177.0432 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 61.0165 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -55.7041 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 59.4951 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -60.4788 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 179.6109 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -63.5116 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 176.5145 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 56.6041 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -178.2751 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 61.751 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -58.1594 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -87.4589 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 36.0429 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 152.2643 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 98.7486 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 2.357260 -1.223159 -1.377027 2 6 0 2.370812 -1.161980 -0.285663 3 1 0 2.371292 -2.178824 0.122053 4 1 0 3.296818 -0.667189 0.026091 5 6 0 1.153079 -0.401995 0.241489 6 6 0 -0.148287 -0.994324 -0.328962 7 1 0 -0.108648 -2.071623 -0.116921 8 1 0 -0.111804 -0.889745 -1.420477 9 6 0 -1.517601 -0.486873 0.164406 10 1 0 -1.585607 -0.521524 1.257773 11 6 0 -2.648682 -1.319154 -0.445240 12 1 0 -2.540481 -2.373621 -0.167469 13 1 0 -2.637548 -1.248856 -1.539076 14 1 0 -3.617188 -0.959077 -0.086345 15 6 0 1.184714 -0.272186 1.762975 16 1 0 1.044705 -1.260364 2.215826 17 1 0 0.396584 0.390099 2.129132 18 1 0 2.152870 0.118508 2.093469 19 8 0 1.277089 1.028334 -0.221664 20 8 0 1.428849 1.151174 -1.529388 21 8 0 -1.808551 0.862338 -0.243484 22 8 0 -1.266446 1.789538 0.733071 23 1 0 -0.429982 2.053386 0.300664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093161 0.000000 3 H 1.777845 1.095538 0.000000 4 H 1.777811 1.095215 1.775063 0.000000 5 C 2.178062 1.529163 2.157644 2.170793 0.000000 6 C 2.725541 2.525043 2.820414 3.478768 1.539422 7 H 2.896284 2.646440 2.493733 3.686473 2.123222 8 H 2.491853 2.743227 3.194822 3.709554 2.144752 9 C 4.234700 3.972164 4.241224 4.819780 2.673140 10 H 4.793815 4.294838 4.437742 5.037493 2.923614 11 C 5.092828 5.024489 5.124548 5.999682 3.970663 12 H 5.174404 5.059925 4.924153 6.084689 4.206773 13 H 4.997502 5.163551 5.358420 6.164802 4.272755 14 H 6.117976 5.994751 6.114990 6.921078 4.813862 15 C 3.484082 2.528929 2.781342 2.762929 1.527341 16 H 3.825281 2.832964 2.643348 3.196687 2.155586 17 H 4.328972 3.483929 3.811457 3.735237 2.182405 18 H 3.726418 2.710612 3.035115 2.489978 2.168026 19 O 2.751518 2.449041 3.406066 2.648676 1.508552 20 O 2.553942 2.790130 3.834624 3.035666 2.371579 21 O 4.794601 4.643998 5.182024 5.336377 3.256530 22 O 5.163342 4.793634 5.417968 5.230555 3.301298 23 H 4.617262 4.304278 5.078449 4.622332 2.922068 6 7 8 9 10 6 C 0.000000 7 H 1.098684 0.000000 8 H 1.097120 1.759575 0.000000 9 C 1.541408 2.139095 2.156484 0.000000 10 H 2.192523 2.544405 3.079075 1.096028 0.000000 11 C 2.524086 2.669415 2.751587 1.530916 2.160230 12 H 2.766068 2.451034 3.109725 2.171691 2.524552 13 H 2.779493 3.015760 2.553901 2.176408 3.075379 14 H 3.477554 3.680835 3.751324 2.166591 2.474960 15 C 2.583520 2.905988 3.492378 3.147065 2.827026 16 H 2.823111 2.725816 3.833741 3.372243 2.895219 17 H 2.873280 3.370473 3.807385 2.879815 2.349341 18 H 3.521632 3.846682 4.300365 4.190481 3.883843 19 O 2.476763 3.397201 2.654280 3.202373 3.575727 20 O 2.920880 3.839971 2.559458 3.772758 4.433185 21 O 2.492183 3.393201 2.708147 1.439235 2.053911 22 O 3.182465 4.119654 3.626227 2.359768 2.391272 23 H 3.124791 4.158525 3.424264 2.766658 2.980216 11 12 13 14 15 11 C 0.000000 12 H 1.095794 0.000000 13 H 1.096149 1.776464 0.000000 14 H 1.093830 1.779554 1.775977 0.000000 15 C 4.546128 4.692518 5.144620 5.191345 0.000000 16 H 4.552564 4.446684 5.259126 5.208072 1.095980 17 H 4.338500 4.640999 5.034668 4.779015 1.092630 18 H 5.618435 5.774954 6.165482 6.261497 1.095077 19 O 4.579559 5.113714 4.716519 5.284133 2.374590 20 O 4.889188 5.480382 4.721845 5.656679 3.595165 21 O 2.346366 3.318574 2.612075 2.571656 3.777917 22 O 3.600411 4.445900 4.034156 3.708411 3.364460 23 H 4.105244 4.926636 4.377533 4.402612 3.186516 16 17 18 19 20 16 H 0.000000 17 H 1.775276 0.000000 18 H 1.773214 1.777519 0.000000 19 O 3.351641 2.590150 2.637161 0.000000 20 O 4.470985 3.876800 3.836105 1.322219 0.000000 21 O 4.323788 3.273368 4.659130 3.090179 3.495388 22 O 4.103886 2.583231 4.041627 2.821439 3.576429 23 H 4.101644 2.606344 3.691751 2.058555 2.760132 21 22 23 21 O 0.000000 22 O 1.451633 0.000000 23 H 1.901353 0.977887 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 2.357260 -1.223159 -1.377027 2 6 0 2.370812 -1.161980 -0.285663 3 1 0 2.371292 -2.178824 0.122053 4 1 0 3.296818 -0.667189 0.026091 5 6 0 1.153079 -0.401995 0.241489 6 6 0 -0.148287 -0.994324 -0.328962 7 1 0 -0.108648 -2.071623 -0.116921 8 1 0 -0.111804 -0.889745 -1.420477 9 6 0 -1.517601 -0.486873 0.164406 10 1 0 -1.585607 -0.521524 1.257773 11 6 0 -2.648682 -1.319154 -0.445240 12 1 0 -2.540481 -2.373621 -0.167469 13 1 0 -2.637548 -1.248856 -1.539076 14 1 0 -3.617188 -0.959077 -0.086345 15 6 0 1.184714 -0.272186 1.762975 16 1 0 1.044705 -1.260364 2.215826 17 1 0 0.396584 0.390099 2.129132 18 1 0 2.152870 0.118508 2.093469 19 8 0 1.277089 1.028334 -0.221664 20 8 0 1.428849 1.151174 -1.529388 21 8 0 -1.808551 0.862338 -0.243484 22 8 0 -1.266446 1.789538 0.733071 23 1 0 -0.429982 2.053386 0.300664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7197917 0.9734641 0.8588908 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 610.7619401981 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 = 610.7455789065 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 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) = -537.183559546 A.U. after 19 cycles NFock= 19 Conv=0.88D-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 -- -19.37691 -19.33277 -19.30859 -19.30149 -10.37886 Alpha occ. eigenvalues -- -10.35283 -10.30489 -10.29663 -10.29600 -10.28823 Alpha occ. eigenvalues -- -1.29718 -1.21468 -1.01491 -0.99874 -0.89967 Alpha occ. eigenvalues -- -0.86136 -0.81090 -0.80139 -0.70564 -0.67334 Alpha occ. eigenvalues -- -0.63341 -0.61134 -0.59898 -0.59096 -0.55635 Alpha occ. eigenvalues -- -0.54641 -0.53772 -0.52012 -0.50186 -0.49415 Alpha occ. eigenvalues -- -0.48968 -0.48435 -0.47563 -0.46543 -0.45039 Alpha occ. eigenvalues -- -0.43743 -0.42936 -0.38312 -0.37490 -0.37190 Alpha occ. eigenvalues -- -0.35659 Alpha virt. eigenvalues -- 0.02460 0.03270 0.03481 0.04252 0.05032 Alpha virt. eigenvalues -- 0.05348 0.05677 0.05840 0.06611 0.07375 Alpha virt. eigenvalues -- 0.07588 0.08010 0.09297 0.09645 0.10445 Alpha virt. eigenvalues -- 0.10706 0.10792 0.11100 0.11582 0.12035 Alpha virt. eigenvalues -- 0.12385 0.12943 0.13192 0.13423 0.13865 Alpha virt. eigenvalues -- 0.14332 0.14653 0.15071 0.15385 0.16085 Alpha virt. eigenvalues -- 0.16355 0.17261 0.17522 0.17644 0.17923 Alpha virt. eigenvalues -- 0.19096 0.19356 0.19772 0.20396 0.20833 Alpha virt. eigenvalues -- 0.20912 0.21435 0.21709 0.22430 0.23419 Alpha virt. eigenvalues -- 0.23879 0.23994 0.24482 0.24696 0.25214 Alpha virt. eigenvalues -- 0.25556 0.26356 0.26387 0.26860 0.27153 Alpha virt. eigenvalues -- 0.27662 0.28218 0.28484 0.28671 0.29191 Alpha virt. eigenvalues -- 0.29444 0.30441 0.30654 0.31333 0.31895 Alpha virt. eigenvalues -- 0.32109 0.32935 0.33389 0.33921 0.34239 Alpha virt. eigenvalues -- 0.34460 0.34894 0.35178 0.35643 0.35832 Alpha virt. eigenvalues -- 0.37001 0.37214 0.37568 0.37949 0.39003 Alpha virt. eigenvalues -- 0.39276 0.39583 0.39956 0.40549 0.40652 Alpha virt. eigenvalues -- 0.41049 0.41510 0.41967 0.42230 0.42917 Alpha virt. eigenvalues -- 0.43086 0.43526 0.43690 0.44225 0.45084 Alpha virt. eigenvalues -- 0.45320 0.45672 0.46159 0.46455 0.46939 Alpha virt. eigenvalues -- 0.47247 0.47435 0.47761 0.48022 0.48606 Alpha virt. eigenvalues -- 0.48872 0.49569 0.50304 0.50544 0.51362 Alpha virt. eigenvalues -- 0.51697 0.52039 0.52481 0.53367 0.53727 Alpha virt. eigenvalues -- 0.54348 0.54647 0.55048 0.55786 0.56124 Alpha virt. eigenvalues -- 0.57002 0.57190 0.57753 0.58302 0.58982 Alpha virt. eigenvalues -- 0.59972 0.60185 0.60343 0.60832 0.61611 Alpha virt. eigenvalues -- 0.61760 0.62567 0.63381 0.63872 0.64477 Alpha virt. eigenvalues -- 0.65265 0.65798 0.66334 0.66895 0.67309 Alpha virt. eigenvalues -- 0.68769 0.69159 0.70115 0.70706 0.71154 Alpha virt. eigenvalues -- 0.71527 0.72283 0.72871 0.74018 0.74423 Alpha virt. eigenvalues -- 0.75119 0.75608 0.76355 0.77066 0.77287 Alpha virt. eigenvalues -- 0.78093 0.78981 0.80028 0.80261 0.80837 Alpha virt. eigenvalues -- 0.81069 0.81284 0.82084 0.82441 0.82741 Alpha virt. eigenvalues -- 0.83304 0.83772 0.84570 0.84866 0.85097 Alpha virt. eigenvalues -- 0.86015 0.86124 0.87285 0.88120 0.88937 Alpha virt. eigenvalues -- 0.89687 0.90098 0.90506 0.91125 0.91733 Alpha virt. eigenvalues -- 0.92117 0.92261 0.93219 0.93890 0.94443 Alpha virt. eigenvalues -- 0.94544 0.94917 0.95470 0.96268 0.96923 Alpha virt. eigenvalues -- 0.97818 0.97892 0.98763 0.99081 0.99674 Alpha virt. eigenvalues -- 1.00129 1.01000 1.01388 1.01934 1.02371 Alpha virt. eigenvalues -- 1.03135 1.03494 1.04369 1.04877 1.05376 Alpha virt. eigenvalues -- 1.06197 1.06505 1.07633 1.07951 1.08587 Alpha virt. eigenvalues -- 1.09011 1.09869 1.10075 1.10850 1.10942 Alpha virt. eigenvalues -- 1.11508 1.12533 1.13329 1.13678 1.14349 Alpha virt. eigenvalues -- 1.14947 1.15599 1.16141 1.17271 1.17493 Alpha virt. eigenvalues -- 1.18086 1.18597 1.19654 1.20222 1.21185 Alpha virt. eigenvalues -- 1.21910 1.22417 1.22636 1.24433 1.24892 Alpha virt. eigenvalues -- 1.25412 1.26049 1.26504 1.26781 1.27586 Alpha virt. eigenvalues -- 1.27933 1.28756 1.30201 1.30650 1.31937 Alpha virt. eigenvalues -- 1.32131 1.32269 1.33895 1.34043 1.34435 Alpha virt. eigenvalues -- 1.35631 1.35989 1.36078 1.36681 1.38168 Alpha virt. eigenvalues -- 1.38768 1.39162 1.39876 1.40587 1.41790 Alpha virt. eigenvalues -- 1.42837 1.43296 1.44292 1.44668 1.45126 Alpha virt. eigenvalues -- 1.45372 1.46195 1.47089 1.47892 1.48821 Alpha virt. eigenvalues -- 1.49693 1.50149 1.51600 1.52746 1.53650 Alpha virt. eigenvalues -- 1.54069 1.54652 1.55170 1.55594 1.56212 Alpha virt. eigenvalues -- 1.56403 1.57527 1.58124 1.58640 1.59132 Alpha virt. eigenvalues -- 1.59370 1.60449 1.60818 1.61342 1.62133 Alpha virt. eigenvalues -- 1.62500 1.62883 1.63615 1.63817 1.65164 Alpha virt. eigenvalues -- 1.65416 1.65587 1.66025 1.66325 1.67167 Alpha virt. eigenvalues -- 1.67641 1.68972 1.69471 1.70368 1.71088 Alpha virt. eigenvalues -- 1.71746 1.72794 1.72882 1.74391 1.75344 Alpha virt. eigenvalues -- 1.76008 1.76629 1.76871 1.77732 1.78414 Alpha virt. eigenvalues -- 1.78916 1.79403 1.80475 1.81259 1.81970 Alpha virt. eigenvalues -- 1.82186 1.82863 1.83931 1.84858 1.85250 Alpha virt. eigenvalues -- 1.86948 1.87201 1.87714 1.90164 1.90402 Alpha virt. eigenvalues -- 1.90913 1.91811 1.92340 1.92676 1.94827 Alpha virt. eigenvalues -- 1.95213 1.95763 1.96346 1.97541 1.98589 Alpha virt. eigenvalues -- 1.98805 1.99580 2.01173 2.01874 2.02738 Alpha virt. eigenvalues -- 2.03807 2.04698 2.05548 2.05886 2.08327 Alpha virt. eigenvalues -- 2.08682 2.09311 2.09971 2.10750 2.11071 Alpha virt. eigenvalues -- 2.12218 2.12743 2.13003 2.14706 2.15591 Alpha virt. eigenvalues -- 2.16427 2.17497 2.18190 2.18733 2.19710 Alpha virt. eigenvalues -- 2.20662 2.20702 2.22974 2.23178 2.24068 Alpha virt. eigenvalues -- 2.24735 2.25959 2.26592 2.27682 2.27824 Alpha virt. eigenvalues -- 2.29914 2.30694 2.32640 2.33389 2.34443 Alpha virt. eigenvalues -- 2.35148 2.35570 2.37435 2.37851 2.39282 Alpha virt. eigenvalues -- 2.40534 2.40915 2.42651 2.43627 2.44708 Alpha virt. eigenvalues -- 2.46001 2.48065 2.48197 2.49962 2.50733 Alpha virt. eigenvalues -- 2.52116 2.54133 2.55097 2.56142 2.57661 Alpha virt. eigenvalues -- 2.58854 2.60376 2.61701 2.62142 2.63037 Alpha virt. eigenvalues -- 2.63890 2.66137 2.67134 2.68768 2.70327 Alpha virt. eigenvalues -- 2.71097 2.73907 2.76215 2.77066 2.80268 Alpha virt. eigenvalues -- 2.80902 2.81915 2.84405 2.85801 2.89065 Alpha virt. eigenvalues -- 2.89368 2.91887 2.93728 2.96601 2.97584 Alpha virt. eigenvalues -- 2.98755 2.99902 3.02192 3.03678 3.04678 Alpha virt. eigenvalues -- 3.06695 3.07561 3.08858 3.13970 3.15630 Alpha virt. eigenvalues -- 3.17638 3.19136 3.19471 3.22576 3.23909 Alpha virt. eigenvalues -- 3.24233 3.24846 3.27226 3.29137 3.29854 Alpha virt. eigenvalues -- 3.31272 3.32836 3.34659 3.35600 3.36809 Alpha virt. eigenvalues -- 3.38057 3.40704 3.41350 3.42203 3.44878 Alpha virt. eigenvalues -- 3.45365 3.46016 3.46872 3.47210 3.49008 Alpha virt. eigenvalues -- 3.50024 3.51333 3.51782 3.52907 3.53470 Alpha virt. eigenvalues -- 3.53921 3.54766 3.56330 3.58358 3.59169 Alpha virt. eigenvalues -- 3.59998 3.60490 3.61818 3.62046 3.62388 Alpha virt. eigenvalues -- 3.64131 3.64541 3.65916 3.66578 3.67712 Alpha virt. eigenvalues -- 3.69011 3.69972 3.73059 3.73381 3.74464 Alpha virt. eigenvalues -- 3.75344 3.76522 3.77293 3.78769 3.79495 Alpha virt. eigenvalues -- 3.81044 3.81151 3.82367 3.84096 3.85771 Alpha virt. eigenvalues -- 3.86291 3.87153 3.88175 3.89166 3.90886 Alpha virt. eigenvalues -- 3.91751 3.92326 3.92737 3.94528 3.95607 Alpha virt. eigenvalues -- 3.95734 3.96899 3.99378 4.00517 4.01393 Alpha virt. eigenvalues -- 4.02245 4.02755 4.04419 4.05497 4.07011 Alpha virt. eigenvalues -- 4.07109 4.09087 4.09359 4.10438 4.12072 Alpha virt. eigenvalues -- 4.12364 4.13878 4.14238 4.16292 4.17270 Alpha virt. eigenvalues -- 4.18048 4.20457 4.21366 4.23477 4.23803 Alpha virt. eigenvalues -- 4.24478 4.25267 4.28154 4.28656 4.29266 Alpha virt. eigenvalues -- 4.30886 4.32129 4.34955 4.36812 4.38002 Alpha virt. eigenvalues -- 4.38303 4.40422 4.41607 4.43135 4.43783 Alpha virt. eigenvalues -- 4.45973 4.46747 4.48537 4.50271 4.51270 Alpha virt. eigenvalues -- 4.52550 4.53772 4.55490 4.55771 4.57542 Alpha virt. eigenvalues -- 4.58842 4.60113 4.60611 4.62476 4.63486 Alpha virt. eigenvalues -- 4.64755 4.66084 4.66788 4.67824 4.69436 Alpha virt. eigenvalues -- 4.70000 4.70646 4.73191 4.75169 4.76468 Alpha virt. eigenvalues -- 4.77100 4.78163 4.79145 4.80322 4.81238 Alpha virt. eigenvalues -- 4.82917 4.84629 4.87596 4.89537 4.90211 Alpha virt. eigenvalues -- 4.90703 4.92200 4.95088 4.96119 4.97680 Alpha virt. eigenvalues -- 4.98793 5.01068 5.01515 5.02325 5.03929 Alpha virt. eigenvalues -- 5.06296 5.06550 5.08495 5.08920 5.10786 Alpha virt. eigenvalues -- 5.12961 5.14746 5.14935 5.15965 5.16386 Alpha virt. eigenvalues -- 5.18107 5.20192 5.21938 5.22270 5.23161 Alpha virt. eigenvalues -- 5.24574 5.25421 5.27744 5.29460 5.29860 Alpha virt. eigenvalues -- 5.30570 5.31366 5.33687 5.34288 5.35703 Alpha virt. eigenvalues -- 5.37203 5.39206 5.40954 5.43707 5.45133 Alpha virt. eigenvalues -- 5.47767 5.49280 5.51788 5.53788 5.55443 Alpha virt. eigenvalues -- 5.57208 5.58044 5.59986 5.64431 5.66406 Alpha virt. eigenvalues -- 5.66606 5.69507 5.75574 5.79218 5.81476 Alpha virt. eigenvalues -- 5.84607 5.85382 5.87073 5.87565 5.89433 Alpha virt. eigenvalues -- 5.90400 5.93458 5.95356 5.96984 5.98347 Alpha virt. eigenvalues -- 6.02368 6.02948 6.05683 6.07671 6.08905 Alpha virt. eigenvalues -- 6.12019 6.17621 6.28389 6.31701 6.33444 Alpha virt. eigenvalues -- 6.34316 6.35372 6.40174 6.42137 6.47681 Alpha virt. eigenvalues -- 6.50292 6.51683 6.53356 6.54710 6.57730 Alpha virt. eigenvalues -- 6.60044 6.62901 6.64089 6.64797 6.65937 Alpha virt. eigenvalues -- 6.67641 6.68635 6.71016 6.71679 6.74360 Alpha virt. eigenvalues -- 6.76158 6.81110 6.81615 6.84357 6.86492 Alpha virt. eigenvalues -- 6.91324 6.92580 6.96117 7.02751 7.03418 Alpha virt. eigenvalues -- 7.04876 7.06375 7.07361 7.10218 7.11798 Alpha virt. eigenvalues -- 7.18471 7.20940 7.21334 7.23988 7.26716 Alpha virt. eigenvalues -- 7.35357 7.38431 7.41398 7.45518 7.47411 Alpha virt. eigenvalues -- 7.64125 7.74052 7.79850 7.84527 7.97500 Alpha virt. eigenvalues -- 8.17552 8.35806 8.37485 13.56848 15.11100 Alpha virt. eigenvalues -- 15.69611 15.98214 17.37681 17.65190 17.74608 Alpha virt. eigenvalues -- 17.95608 18.27768 19.53226 Beta occ. eigenvalues -- -19.36839 -19.31555 -19.30859 -19.30138 -10.37918 Beta occ. eigenvalues -- -10.35284 -10.30468 -10.29664 -10.29586 -10.28823 Beta occ. eigenvalues -- -1.26841 -1.21444 -1.01459 -0.97550 -0.88345 Beta occ. eigenvalues -- -0.85727 -0.80998 -0.80067 -0.70386 -0.66545 Beta occ. eigenvalues -- -0.63057 -0.60144 -0.58261 -0.57659 -0.55105 Beta occ. eigenvalues -- -0.53732 -0.51980 -0.51149 -0.49989 -0.49104 Beta occ. eigenvalues -- -0.48764 -0.47736 -0.46904 -0.46403 -0.44924 Beta occ. eigenvalues -- -0.43147 -0.42065 -0.37920 -0.35722 -0.35603 Beta virt. eigenvalues -- -0.04217 0.02463 0.03273 0.03504 0.04260 Beta virt. eigenvalues -- 0.05048 0.05357 0.05674 0.05857 0.06612 Beta virt. eigenvalues -- 0.07381 0.07592 0.08075 0.09314 0.09685 Beta virt. eigenvalues -- 0.10472 0.10742 0.10807 0.11199 0.11620 Beta virt. eigenvalues -- 0.12095 0.12466 0.13013 0.13222 0.13486 Beta virt. eigenvalues -- 0.13933 0.14370 0.14665 0.15086 0.15488 Beta virt. eigenvalues -- 0.16117 0.16440 0.17376 0.17567 0.17793 Beta virt. eigenvalues -- 0.17966 0.19269 0.19421 0.19820 0.20747 Beta virt. eigenvalues -- 0.20922 0.21115 0.21451 0.22041 0.22479 Beta virt. eigenvalues -- 0.23476 0.23948 0.24015 0.24528 0.24740 Beta virt. eigenvalues -- 0.25248 0.25650 0.26354 0.26597 0.26936 Beta virt. eigenvalues -- 0.27297 0.27808 0.28232 0.28695 0.28727 Beta virt. eigenvalues -- 0.29264 0.29476 0.30519 0.30737 0.31413 Beta virt. eigenvalues -- 0.31976 0.32119 0.32944 0.33440 0.33947 Beta virt. eigenvalues -- 0.34289 0.34468 0.34903 0.35211 0.35650 Beta virt. eigenvalues -- 0.35898 0.37026 0.37253 0.37596 0.37993 Beta virt. eigenvalues -- 0.39089 0.39321 0.39590 0.39979 0.40549 Beta virt. eigenvalues -- 0.40655 0.41088 0.41528 0.41977 0.42268 Beta virt. eigenvalues -- 0.42967 0.43110 0.43552 0.43703 0.44229 Beta virt. eigenvalues -- 0.45097 0.45367 0.45706 0.46166 0.46505 Beta virt. eigenvalues -- 0.46989 0.47279 0.47475 0.47777 0.48038 Beta virt. eigenvalues -- 0.48636 0.48940 0.49585 0.50374 0.50561 Beta virt. eigenvalues -- 0.51365 0.51709 0.52063 0.52495 0.53396 Beta virt. eigenvalues -- 0.53766 0.54375 0.54665 0.55053 0.55794 Beta virt. eigenvalues -- 0.56127 0.57036 0.57230 0.57770 0.58339 Beta virt. eigenvalues -- 0.59010 0.59991 0.60208 0.60411 0.60878 Beta virt. eigenvalues -- 0.61640 0.61778 0.62591 0.63416 0.63896 Beta virt. eigenvalues -- 0.64559 0.65281 0.65865 0.66386 0.66958 Beta virt. eigenvalues -- 0.67327 0.68796 0.69170 0.70183 0.70739 Beta virt. eigenvalues -- 0.71220 0.71577 0.72472 0.72906 0.74066 Beta virt. eigenvalues -- 0.74481 0.75177 0.75887 0.76381 0.77076 Beta virt. eigenvalues -- 0.77461 0.78139 0.79027 0.80059 0.80409 Beta virt. eigenvalues -- 0.80853 0.81114 0.81324 0.82223 0.82482 Beta virt. eigenvalues -- 0.82808 0.83320 0.83823 0.84685 0.84884 Beta virt. eigenvalues -- 0.85159 0.86086 0.86198 0.87346 0.88229 Beta virt. eigenvalues -- 0.88969 0.89745 0.90178 0.90679 0.91256 Beta virt. eigenvalues -- 0.91771 0.92154 0.92346 0.93271 0.93931 Beta virt. eigenvalues -- 0.94504 0.94573 0.95002 0.95501 0.96366 Beta virt. eigenvalues -- 0.96973 0.97840 0.98166 0.98792 0.99108 Beta virt. eigenvalues -- 0.99768 1.00194 1.01058 1.01449 1.02005 Beta virt. eigenvalues -- 1.02389 1.03253 1.03556 1.04425 1.04984 Beta virt. eigenvalues -- 1.05430 1.06245 1.06553 1.07732 1.08026 Beta virt. eigenvalues -- 1.08697 1.09093 1.09902 1.10106 1.10897 Beta virt. eigenvalues -- 1.11007 1.11540 1.12579 1.13378 1.13701 Beta virt. eigenvalues -- 1.14381 1.15019 1.15656 1.16149 1.17338 Beta virt. eigenvalues -- 1.17534 1.18162 1.18676 1.19723 1.20257 Beta virt. eigenvalues -- 1.21204 1.21982 1.22431 1.22658 1.24472 Beta virt. eigenvalues -- 1.24925 1.25622 1.26064 1.26556 1.26839 Beta virt. eigenvalues -- 1.27717 1.27974 1.28793 1.30285 1.30691 Beta virt. eigenvalues -- 1.32032 1.32149 1.32337 1.33917 1.34067 Beta virt. eigenvalues -- 1.34548 1.35667 1.36044 1.36098 1.36742 Beta virt. eigenvalues -- 1.38224 1.38885 1.39225 1.39947 1.40628 Beta virt. eigenvalues -- 1.41818 1.42879 1.43369 1.44327 1.44719 Beta virt. eigenvalues -- 1.45180 1.45425 1.46412 1.47150 1.47980 Beta virt. eigenvalues -- 1.48850 1.49783 1.50200 1.51696 1.52844 Beta virt. eigenvalues -- 1.53757 1.54201 1.54714 1.55255 1.55721 Beta virt. eigenvalues -- 1.56248 1.56427 1.57559 1.58194 1.58703 Beta virt. eigenvalues -- 1.59174 1.59515 1.60493 1.60868 1.61366 Beta virt. eigenvalues -- 1.62155 1.62548 1.62943 1.63654 1.63878 Beta virt. eigenvalues -- 1.65234 1.65419 1.65679 1.66130 1.66390 Beta virt. eigenvalues -- 1.67187 1.67767 1.69020 1.69540 1.70417 Beta virt. eigenvalues -- 1.71148 1.71785 1.72956 1.73056 1.74476 Beta virt. eigenvalues -- 1.75355 1.76059 1.76807 1.76934 1.77816 Beta virt. eigenvalues -- 1.78531 1.78961 1.79434 1.80523 1.81312 Beta virt. eigenvalues -- 1.82032 1.82289 1.82926 1.84047 1.84906 Beta virt. eigenvalues -- 1.85370 1.87015 1.87237 1.87763 1.90299 Beta virt. eigenvalues -- 1.90465 1.91048 1.92151 1.92429 1.92764 Beta virt. eigenvalues -- 1.94928 1.95269 1.95884 1.96414 1.97681 Beta virt. eigenvalues -- 1.98691 1.98990 1.99695 2.01333 2.02045 Beta virt. eigenvalues -- 2.02779 2.03911 2.04735 2.05660 2.05939 Beta virt. eigenvalues -- 2.08435 2.08963 2.09670 2.10117 2.10782 Beta virt. eigenvalues -- 2.11180 2.12431 2.12977 2.13528 2.14885 Beta virt. eigenvalues -- 2.15759 2.16638 2.17762 2.18577 2.18766 Beta virt. eigenvalues -- 2.19867 2.20827 2.21192 2.23079 2.23762 Beta virt. eigenvalues -- 2.24221 2.24974 2.26122 2.27023 2.27827 Beta virt. eigenvalues -- 2.28041 2.30395 2.31229 2.32966 2.33668 Beta virt. eigenvalues -- 2.34737 2.35364 2.36065 2.37692 2.38158 Beta virt. eigenvalues -- 2.39496 2.40748 2.41104 2.42943 2.43771 Beta virt. eigenvalues -- 2.44952 2.46421 2.48263 2.48354 2.50307 Beta virt. eigenvalues -- 2.50970 2.52291 2.54310 2.55297 2.56475 Beta virt. eigenvalues -- 2.57787 2.59036 2.60719 2.62038 2.62480 Beta virt. eigenvalues -- 2.63241 2.64344 2.66361 2.67261 2.68980 Beta virt. eigenvalues -- 2.70531 2.71343 2.74122 2.76497 2.77180 Beta virt. eigenvalues -- 2.80415 2.81116 2.82240 2.84640 2.85895 Beta virt. eigenvalues -- 2.89246 2.89559 2.92048 2.94047 2.96806 Beta virt. eigenvalues -- 2.97754 2.98922 3.00021 3.02541 3.03906 Beta virt. eigenvalues -- 3.04883 3.06954 3.07835 3.09141 3.14147 Beta virt. eigenvalues -- 3.15688 3.17814 3.19208 3.19634 3.23213 Beta virt. eigenvalues -- 3.23966 3.24388 3.25024 3.27547 3.29378 Beta virt. eigenvalues -- 3.30005 3.31427 3.32933 3.34884 3.35808 Beta virt. eigenvalues -- 3.37051 3.38275 3.40789 3.41522 3.42230 Beta virt. eigenvalues -- 3.44980 3.45505 3.46308 3.47050 3.47287 Beta virt. eigenvalues -- 3.49126 3.50053 3.51370 3.51833 3.52928 Beta virt. eigenvalues -- 3.53588 3.53994 3.54828 3.56387 3.58407 Beta virt. eigenvalues -- 3.59202 3.60039 3.60530 3.61885 3.62103 Beta virt. eigenvalues -- 3.62496 3.64153 3.64573 3.65942 3.66647 Beta virt. eigenvalues -- 3.67780 3.69048 3.70049 3.73095 3.73393 Beta virt. eigenvalues -- 3.74513 3.75403 3.76602 3.77321 3.78818 Beta virt. eigenvalues -- 3.79581 3.81094 3.81185 3.82403 3.84161 Beta virt. eigenvalues -- 3.85825 3.86367 3.87186 3.88224 3.89204 Beta virt. eigenvalues -- 3.90916 3.91795 3.92388 3.92811 3.94619 Beta virt. eigenvalues -- 3.95640 3.95802 3.96947 3.99447 4.00562 Beta virt. eigenvalues -- 4.01452 4.02303 4.02802 4.04454 4.05546 Beta virt. eigenvalues -- 4.07131 4.07163 4.09127 4.09412 4.10481 Beta virt. eigenvalues -- 4.12129 4.12452 4.13990 4.14263 4.16355 Beta virt. eigenvalues -- 4.17319 4.18155 4.20489 4.21427 4.23516 Beta virt. eigenvalues -- 4.23920 4.24548 4.25319 4.28245 4.28708 Beta virt. eigenvalues -- 4.29358 4.30978 4.32247 4.35045 4.36889 Beta virt. eigenvalues -- 4.38054 4.38538 4.40608 4.41928 4.43208 Beta virt. eigenvalues -- 4.43867 4.46179 4.47153 4.48626 4.50594 Beta virt. eigenvalues -- 4.51312 4.52815 4.53802 4.55532 4.56117 Beta virt. eigenvalues -- 4.57594 4.59257 4.60163 4.60769 4.62883 Beta virt. eigenvalues -- 4.63762 4.65448 4.66205 4.67307 4.67962 Beta virt. eigenvalues -- 4.69495 4.70259 4.71246 4.73463 4.75405 Beta virt. eigenvalues -- 4.76768 4.77128 4.78358 4.79414 4.80471 Beta virt. eigenvalues -- 4.81320 4.83321 4.84657 4.87665 4.89648 Beta virt. eigenvalues -- 4.90445 4.90761 4.92618 4.95351 4.96245 Beta virt. eigenvalues -- 4.97876 4.98929 5.01246 5.01659 5.02379 Beta virt. eigenvalues -- 5.04045 5.06321 5.06593 5.08599 5.08985 Beta virt. eigenvalues -- 5.10822 5.13044 5.14917 5.14979 5.15983 Beta virt. eigenvalues -- 5.16516 5.18142 5.20209 5.21988 5.22323 Beta virt. eigenvalues -- 5.23225 5.24658 5.25493 5.27795 5.29508 Beta virt. eigenvalues -- 5.29927 5.30768 5.31460 5.33814 5.34335 Beta virt. eigenvalues -- 5.35751 5.37418 5.39241 5.40990 5.43734 Beta virt. eigenvalues -- 5.45159 5.47824 5.49322 5.51807 5.53909 Beta virt. eigenvalues -- 5.55493 5.57297 5.58088 5.60074 5.64523 Beta virt. eigenvalues -- 5.66427 5.66629 5.69587 5.75849 5.79997 Beta virt. eigenvalues -- 5.81509 5.84700 5.85490 5.87229 5.87645 Beta virt. eigenvalues -- 5.89492 5.90560 5.93822 5.95484 5.97112 Beta virt. eigenvalues -- 5.98546 6.02479 6.03566 6.06348 6.08208 Beta virt. eigenvalues -- 6.10028 6.12950 6.17773 6.29307 6.34474 Beta virt. eigenvalues -- 6.35618 6.36173 6.37529 6.40826 6.42816 Beta virt. eigenvalues -- 6.48000 6.51675 6.52080 6.53561 6.56240 Beta virt. eigenvalues -- 6.58123 6.60920 6.63628 6.64705 6.65143 Beta virt. eigenvalues -- 6.66459 6.68508 6.69529 6.71759 6.72943 Beta virt. eigenvalues -- 6.75223 6.76692 6.81486 6.82905 6.88579 Beta virt. eigenvalues -- 6.89631 6.92187 6.94664 6.96447 7.03440 Beta virt. eigenvalues -- 7.04397 7.05500 7.08004 7.09521 7.11528 Beta virt. eigenvalues -- 7.12786 7.20493 7.21873 7.23171 7.25195 Beta virt. eigenvalues -- 7.26869 7.36789 7.39551 7.42590 7.46445 Beta virt. eigenvalues -- 7.50046 7.64208 7.74084 7.80564 7.84969 Beta virt. eigenvalues -- 7.98754 8.17586 8.36057 8.38248 13.59677 Beta virt. eigenvalues -- 15.11160 15.69979 15.99062 17.37681 17.65213 Beta virt. eigenvalues -- 17.74628 17.95626 18.27782 19.53259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398410 0.460717 -0.005516 -0.016846 -0.066527 -0.029649 2 C 0.460717 7.595463 0.521388 0.492785 -0.607377 -0.154547 3 H -0.005516 0.521388 0.399099 0.013264 -0.044178 -0.032334 4 H -0.016846 0.492785 0.013264 0.455883 -0.087285 -0.019635 5 C -0.066527 -0.607377 -0.044178 -0.087285 7.227304 -0.834278 6 C -0.029649 -0.154547 -0.032334 -0.019635 -0.834278 6.941534 7 H 0.010746 -0.097203 -0.032185 -0.012228 -0.127220 0.309263 8 H -0.045483 -0.147050 0.000018 -0.005630 -0.115869 0.444464 9 C 0.009948 -0.003681 0.000741 -0.005508 0.093519 -0.143698 10 H -0.000395 -0.005896 0.000461 -0.000808 0.053392 -0.072225 11 C 0.000699 0.000473 -0.000617 0.000680 -0.041495 0.062380 12 H -0.000218 0.001119 0.000692 0.000243 0.006938 -0.007721 13 H 0.000349 -0.000560 -0.000276 -0.000020 0.005267 -0.006581 14 H 0.000074 0.000610 -0.000142 0.000005 -0.004768 0.004665 15 C 0.002759 -0.274330 -0.024409 -0.033745 -0.970165 0.039759 16 H -0.004710 -0.048110 -0.007679 0.001330 -0.087517 0.029592 17 H 0.000412 0.042805 0.008349 -0.002326 0.008439 -0.064100 18 H 0.003201 -0.107921 -0.017154 -0.031950 -0.211664 0.036797 19 O 0.009344 -0.038779 -0.012890 -0.038584 -0.365556 0.155161 20 O 0.015198 0.002819 -0.002220 0.005683 -0.143839 0.002644 21 O -0.001670 -0.009263 -0.000350 0.001002 0.020268 0.155337 22 O 0.001056 0.005397 0.000280 -0.000340 0.001739 -0.052259 23 H 0.000203 -0.001442 0.000217 0.000672 -0.046017 0.020581 7 8 9 10 11 12 1 H 0.010746 -0.045483 0.009948 -0.000395 0.000699 -0.000218 2 C -0.097203 -0.147050 -0.003681 -0.005896 0.000473 0.001119 3 H -0.032185 0.000018 0.000741 0.000461 -0.000617 0.000692 4 H -0.012228 -0.005630 -0.005508 -0.000808 0.000680 0.000243 5 C -0.127220 -0.115869 0.093519 0.053392 -0.041495 0.006938 6 C 0.309263 0.444464 -0.143698 -0.072225 0.062380 -0.007721 7 H 0.568617 -0.082079 -0.005034 -0.031555 0.023676 -0.009869 8 H -0.082079 0.799909 -0.082537 0.059890 -0.110672 -0.003854 9 C -0.005034 -0.082537 5.919561 0.384844 -0.432172 0.017990 10 H -0.031555 0.059890 0.384844 0.668380 -0.196055 -0.002894 11 C 0.023676 -0.110672 -0.432172 -0.196055 6.585673 0.387577 12 H -0.009869 -0.003854 0.017990 -0.002894 0.387577 0.358562 13 H 0.006701 -0.028034 -0.076952 -0.008745 0.434557 -0.002378 14 H 0.001771 -0.010066 -0.065635 -0.040338 0.455276 -0.011408 15 C 0.065136 0.041569 -0.083600 -0.008521 -0.008553 0.000521 16 H 0.006561 0.010155 -0.015554 0.001693 -0.000528 -0.000362 17 H -0.014184 0.002591 -0.017155 -0.011132 -0.002017 0.001154 18 H 0.020114 0.000905 0.011404 0.004356 -0.001237 -0.000655 19 O 0.018737 -0.015182 0.008411 -0.012788 -0.001999 0.000417 20 O 0.010034 -0.029006 0.020171 -0.002102 0.002630 0.000258 21 O -0.000977 0.010490 -0.305870 -0.098166 0.095753 -0.011155 22 O 0.001020 -0.009749 0.016376 -0.034397 -0.004102 0.001556 23 H -0.001909 0.002047 -0.019969 0.008170 0.005191 0.000390 13 14 15 16 17 18 1 H 0.000349 0.000074 0.002759 -0.004710 0.000412 0.003201 2 C -0.000560 0.000610 -0.274330 -0.048110 0.042805 -0.107921 3 H -0.000276 -0.000142 -0.024409 -0.007679 0.008349 -0.017154 4 H -0.000020 0.000005 -0.033745 0.001330 -0.002326 -0.031950 5 C 0.005267 -0.004768 -0.970165 -0.087517 0.008439 -0.211664 6 C -0.006581 0.004665 0.039759 0.029592 -0.064100 0.036797 7 H 0.006701 0.001771 0.065136 0.006561 -0.014184 0.020114 8 H -0.028034 -0.010066 0.041569 0.010155 0.002591 0.000905 9 C -0.076952 -0.065635 -0.083600 -0.015554 -0.017155 0.011404 10 H -0.008745 -0.040338 -0.008521 0.001693 -0.011132 0.004356 11 C 0.434557 0.455276 -0.008553 -0.000528 -0.002017 -0.001237 12 H -0.002378 -0.011408 0.000521 -0.000362 0.001154 -0.000655 13 H 0.395083 -0.003613 0.000359 0.000033 -0.000592 0.000156 14 H -0.003613 0.395773 -0.000720 0.000080 -0.000428 0.000079 15 C 0.000359 -0.000720 7.159733 0.444769 0.308074 0.592244 16 H 0.000033 0.000080 0.444769 0.373618 -0.035378 0.019146 17 H -0.000592 -0.000428 0.308074 -0.035378 0.498205 -0.069408 18 H 0.000156 0.000079 0.592244 0.019146 -0.069408 0.540856 19 O -0.002669 0.000981 0.087242 -0.002118 0.029168 0.029017 20 O 0.000261 -0.000040 0.022010 0.001799 -0.003734 -0.003935 21 O 0.030359 0.033431 0.011574 0.002805 0.001904 -0.003147 22 O -0.003053 -0.003944 -0.000908 -0.000098 -0.030098 0.005817 23 H -0.000057 -0.000636 0.012965 -0.000476 0.005621 -0.003321 19 20 21 22 23 1 H 0.009344 0.015198 -0.001670 0.001056 0.000203 2 C -0.038779 0.002819 -0.009263 0.005397 -0.001442 3 H -0.012890 -0.002220 -0.000350 0.000280 0.000217 4 H -0.038584 0.005683 0.001002 -0.000340 0.000672 5 C -0.365556 -0.143839 0.020268 0.001739 -0.046017 6 C 0.155161 0.002644 0.155337 -0.052259 0.020581 7 H 0.018737 0.010034 -0.000977 0.001020 -0.001909 8 H -0.015182 -0.029006 0.010490 -0.009749 0.002047 9 C 0.008411 0.020171 -0.305870 0.016376 -0.019969 10 H -0.012788 -0.002102 -0.098166 -0.034397 0.008170 11 C -0.001999 0.002630 0.095753 -0.004102 0.005191 12 H 0.000417 0.000258 -0.011155 0.001556 0.000390 13 H -0.002669 0.000261 0.030359 -0.003053 -0.000057 14 H 0.000981 -0.000040 0.033431 -0.003944 -0.000636 15 C 0.087242 0.022010 0.011574 -0.000908 0.012965 16 H -0.002118 0.001799 0.002805 -0.000098 -0.000476 17 H 0.029168 -0.003734 0.001904 -0.030098 0.005621 18 H 0.029017 -0.003935 -0.003147 0.005817 -0.003321 19 O 8.775481 -0.287487 -0.000485 -0.010764 -0.003688 20 O -0.287487 8.832527 -0.002211 0.005725 0.010329 21 O -0.000485 -0.002211 8.765211 -0.170843 0.021656 22 O -0.010764 0.005725 -0.170843 8.526337 0.176966 23 H -0.003688 0.010329 0.021656 0.176966 0.556857 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005610 -0.015950 -0.004399 0.000895 0.000607 0.001818 2 C -0.015950 0.026347 0.016154 -0.000410 0.015303 0.010191 3 H -0.004399 0.016154 0.006347 -0.003237 0.004956 0.001009 4 H 0.000895 -0.000410 -0.003237 0.002772 -0.006592 0.000716 5 C 0.000607 0.015303 0.004956 -0.006592 0.013079 0.050426 6 C 0.001818 0.010191 0.001009 0.000716 0.050426 -0.012392 7 H 0.007201 -0.018575 -0.008473 0.000911 -0.046058 0.000342 8 H -0.002600 0.007326 0.002043 -0.000241 0.014573 -0.005922 9 C 0.000643 0.001772 -0.000148 0.000031 0.001119 -0.003175 10 H -0.000183 0.000371 0.000214 0.000012 0.002860 -0.001005 11 C -0.000271 0.000368 0.000329 -0.000009 0.003268 -0.001425 12 H -0.000084 0.000059 0.000070 0.000005 0.001059 0.000675 13 H 0.000026 -0.000118 -0.000018 -0.000005 0.000983 -0.000479 14 H -0.000014 0.000042 0.000008 0.000002 0.000610 -0.000849 15 C 0.007184 -0.020662 -0.012847 0.003789 -0.066300 -0.007102 16 H 0.000295 0.001313 -0.000725 0.000112 0.007672 -0.004540 17 H -0.000275 0.001464 0.000691 -0.000049 0.009792 0.001554 18 H 0.001956 -0.007118 -0.004149 0.001170 -0.041581 -0.001244 19 O 0.000686 -0.028529 0.000445 0.000560 0.044052 -0.013761 20 O -0.007336 0.008671 0.002121 -0.000974 0.000567 -0.014596 21 O 0.000189 -0.000443 -0.000134 0.000023 -0.006437 0.001579 22 O 0.000018 -0.000407 -0.000012 0.000009 -0.001656 0.000569 23 H 0.000041 -0.000193 -0.000014 -0.000025 -0.001962 -0.000005 7 8 9 10 11 12 1 H 0.007201 -0.002600 0.000643 -0.000183 -0.000271 -0.000084 2 C -0.018575 0.007326 0.001772 0.000371 0.000368 0.000059 3 H -0.008473 0.002043 -0.000148 0.000214 0.000329 0.000070 4 H 0.000911 -0.000241 0.000031 0.000012 -0.000009 0.000005 5 C -0.046058 0.014573 0.001119 0.002860 0.003268 0.001059 6 C 0.000342 -0.005922 -0.003175 -0.001005 -0.001425 0.000675 7 H 0.082600 -0.014991 -0.010093 -0.008986 -0.000426 -0.005096 8 H -0.014991 -0.003138 0.001600 0.001050 0.000923 0.001350 9 C -0.010093 0.001600 0.012568 -0.003743 -0.000462 -0.000134 10 H -0.008986 0.001050 -0.003743 0.007327 0.001693 0.001995 11 C -0.000426 0.000923 -0.000462 0.001693 -0.001641 -0.001089 12 H -0.005096 0.001350 -0.000134 0.001995 -0.001089 0.001564 13 H -0.000498 0.000058 0.000074 0.000409 -0.000597 0.000121 14 H -0.000024 0.000006 0.000319 0.000308 0.000319 0.000168 15 C 0.022605 -0.006375 -0.001380 -0.002274 -0.001134 -0.000316 16 H 0.001093 -0.000592 0.000709 -0.000117 0.000277 0.000000 17 H -0.003428 0.000870 0.000423 0.000263 0.000143 0.000022 18 H 0.005119 -0.001311 -0.000473 -0.000098 -0.000288 -0.000035 19 O -0.014394 0.006299 -0.006519 0.002220 0.000410 0.000325 20 O 0.007573 -0.000536 0.005084 -0.000721 -0.000684 -0.000214 21 O 0.002748 -0.001013 0.001486 -0.001558 0.000530 -0.000234 22 O -0.000281 0.000269 -0.000695 0.000804 0.000038 0.000046 23 H 0.000346 -0.000236 0.000413 -0.000563 -0.000106 0.000001 13 14 15 16 17 18 1 H 0.000026 -0.000014 0.007184 0.000295 -0.000275 0.001956 2 C -0.000118 0.000042 -0.020662 0.001313 0.001464 -0.007118 3 H -0.000018 0.000008 -0.012847 -0.000725 0.000691 -0.004149 4 H -0.000005 0.000002 0.003789 0.000112 -0.000049 0.001170 5 C 0.000983 0.000610 -0.066300 0.007672 0.009792 -0.041581 6 C -0.000479 -0.000849 -0.007102 -0.004540 0.001554 -0.001244 7 H -0.000498 -0.000024 0.022605 0.001093 -0.003428 0.005119 8 H 0.000058 0.000006 -0.006375 -0.000592 0.000870 -0.001311 9 C 0.000074 0.000319 -0.001380 0.000709 0.000423 -0.000473 10 H 0.000409 0.000308 -0.002274 -0.000117 0.000263 -0.000098 11 C -0.000597 0.000319 -0.001134 0.000277 0.000143 -0.000288 12 H 0.000121 0.000168 -0.000316 0.000000 0.000022 -0.000035 13 H -0.000155 0.000050 -0.000012 0.000001 -0.000059 0.000042 14 H 0.000050 -0.000331 -0.000166 -0.000017 0.000023 -0.000022 15 C -0.000012 -0.000166 0.066289 -0.005526 -0.010524 0.029572 16 H 0.000001 -0.000017 -0.005526 -0.002592 0.003847 -0.001944 17 H -0.000059 0.000023 -0.010524 0.003847 0.001156 -0.006500 18 H 0.000042 -0.000022 0.029572 -0.001944 -0.006500 0.023020 19 O 0.000160 0.000094 0.007688 0.000761 0.000750 0.007570 20 O -0.000106 -0.000118 -0.000457 -0.000111 -0.000346 -0.001302 21 O -0.000121 -0.000374 0.002532 -0.000008 -0.000290 0.000514 22 O 0.000067 0.000027 0.000811 -0.000066 -0.000034 0.000381 23 H -0.000012 -0.000017 0.001171 0.000017 -0.000031 0.000294 19 20 21 22 23 1 H 0.000686 -0.007336 0.000189 0.000018 0.000041 2 C -0.028529 0.008671 -0.000443 -0.000407 -0.000193 3 H 0.000445 0.002121 -0.000134 -0.000012 -0.000014 4 H 0.000560 -0.000974 0.000023 0.000009 -0.000025 5 C 0.044052 0.000567 -0.006437 -0.001656 -0.001962 6 C -0.013761 -0.014596 0.001579 0.000569 -0.000005 7 H -0.014394 0.007573 0.002748 -0.000281 0.000346 8 H 0.006299 -0.000536 -0.001013 0.000269 -0.000236 9 C -0.006519 0.005084 0.001486 -0.000695 0.000413 10 H 0.002220 -0.000721 -0.001558 0.000804 -0.000563 11 C 0.000410 -0.000684 0.000530 0.000038 -0.000106 12 H 0.000325 -0.000214 -0.000234 0.000046 0.000001 13 H 0.000160 -0.000106 -0.000121 0.000067 -0.000012 14 H 0.000094 -0.000118 -0.000374 0.000027 -0.000017 15 C 0.007688 -0.000457 0.002532 0.000811 0.001171 16 H 0.000761 -0.000111 -0.000008 -0.000066 0.000017 17 H 0.000750 -0.000346 -0.000290 -0.000034 -0.000031 18 H 0.007570 -0.001302 0.000514 0.000381 0.000294 19 O 0.426249 -0.163736 -0.003722 -0.000301 -0.000355 20 O -0.163736 0.888315 0.003201 0.000339 0.000714 21 O -0.003722 0.003201 0.001286 -0.000138 0.000611 22 O -0.000301 0.000339 -0.000138 0.004150 0.000535 23 H -0.000355 0.000714 0.000611 0.000535 -0.001143 Mulliken charges and spin densities: 1 2 1 H 0.257899 -0.003943 2 C -1.627416 -0.003023 3 H 0.235440 0.000231 4 H 0.283358 -0.000536 5 C 2.336891 0.000339 6 C -0.785148 0.002384 7 H 0.372066 -0.000783 8 H 0.313174 -0.000586 9 C 0.774400 -0.000581 10 H 0.344830 0.000276 11 C -1.255118 0.000168 12 H 0.273099 0.000262 13 H 0.260407 -0.000186 14 H 0.248993 0.000044 15 C -1.383764 0.006565 16 H 0.310950 -0.000142 17 H 0.343831 -0.000541 18 H 0.186301 0.003574 19 O -0.320969 0.266951 20 O -0.457513 0.725349 21 O -0.545651 0.000226 22 O -0.421713 0.004474 23 H 0.255652 -0.000520 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.850718 -0.007271 5 C 2.336891 0.000339 6 C -0.099907 0.001015 9 C 1.119230 -0.000305 11 C -0.472619 0.000287 15 C -0.542682 0.009456 19 O -0.320969 0.266951 20 O -0.457513 0.725349 21 O -0.545651 0.000226 22 O -0.166062 0.003954 Electronic spatial extent (au): = 1578.0877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3441 Y= -3.7895 Z= 1.4084 Tot= 4.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2988 YY= -62.1357 ZZ= -62.5613 XY= 2.5690 XZ= 2.8686 YZ= 0.7303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0332 YY= 0.1962 ZZ= -0.2293 XY= 2.5690 XZ= 2.8686 YZ= 0.7303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7870 YYY= 12.3030 ZZZ= -1.8884 XYY= 3.8702 XXY= -8.7864 XXZ= 2.1581 XZZ= -1.1625 YZZ= 0.5664 YYZ= 0.6112 XYZ= 4.2771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.3549 YYYY= -507.0737 ZZZZ= -363.7928 XXXY= 13.2530 XXXZ= -6.9411 YYYX= 3.5370 YYYZ= -8.2046 ZZZX= -3.6056 ZZZY= 0.7176 XXYY= -294.3771 XXZZ= -251.7722 YYZZ= -154.3716 XXYZ= 1.7738 YYXZ= 5.0591 ZZXY= -1.3693 N-N= 6.107455789065D+02 E-N=-2.479023982235D+03 KE= 5.337111048274D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.16918 -0.06037 -0.05643 2 C(13) 0.00140 1.57105 0.56059 0.52404 3 H(1) -0.00044 -1.98400 -0.70794 -0.66179 4 H(1) -0.00020 -0.89232 -0.31840 -0.29764 5 C(13) -0.00846 -9.50733 -3.39245 -3.17130 6 C(13) 0.00373 4.18849 1.49456 1.39713 7 H(1) -0.00019 -0.83337 -0.29737 -0.27798 8 H(1) -0.00024 -1.06488 -0.37997 -0.35520 9 C(13) -0.00045 -0.50922 -0.18170 -0.16986 10 H(1) 0.00015 0.65523 0.23380 0.21856 11 C(13) 0.00033 0.37070 0.13228 0.12365 12 H(1) 0.00001 0.04045 0.01443 0.01349 13 H(1) 0.00000 -0.02094 -0.00747 -0.00699 14 H(1) 0.00004 0.18741 0.06687 0.06251 15 C(13) -0.00074 -0.83387 -0.29754 -0.27815 16 H(1) -0.00043 -1.92774 -0.68787 -0.64303 17 H(1) -0.00011 -0.49477 -0.17655 -0.16504 18 H(1) -0.00006 -0.25142 -0.08971 -0.08386 19 O(17) 0.03930 -23.82321 -8.50071 -7.94657 20 O(17) 0.03822 -23.17031 -8.26774 -7.72878 21 O(17) -0.00016 0.09472 0.03380 0.03160 22 O(17) 0.00010 -0.06121 -0.02184 -0.02042 23 H(1) -0.00026 -1.17339 -0.41870 -0.39140 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005341 0.011444 -0.006103 2 Atom -0.002947 0.008052 -0.005105 3 Atom -0.002607 0.004629 -0.002023 4 Atom 0.002164 0.001303 -0.003468 5 Atom -0.006024 0.006921 -0.000897 6 Atom -0.000604 0.002560 -0.001957 7 Atom -0.002188 0.004592 -0.002404 8 Atom -0.001484 0.007418 -0.005933 9 Atom 0.003152 -0.001115 -0.002037 10 Atom 0.001296 -0.001064 -0.000231 11 Atom 0.001841 -0.000447 -0.001394 12 Atom 0.000593 0.000318 -0.000911 13 Atom 0.001685 -0.000374 -0.001310 14 Atom 0.001317 -0.000526 -0.000791 15 Atom -0.003791 -0.001373 0.005164 16 Atom -0.002094 0.000160 0.001934 17 Atom -0.002998 -0.003680 0.006678 18 Atom -0.003429 -0.002958 0.006388 19 Atom 1.520477 -0.728658 -0.791819 20 Atom 3.008040 -1.516015 -1.492025 21 Atom 0.008296 -0.004753 -0.003542 22 Atom 0.018357 -0.008130 -0.010227 23 Atom 0.007450 -0.004012 -0.003439 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007140 -0.000230 0.000733 2 Atom -0.012393 -0.004940 0.000665 3 Atom -0.002068 0.000352 -0.002625 4 Atom -0.007323 0.003779 -0.003590 5 Atom 0.002586 -0.000879 -0.008377 6 Atom 0.014832 0.008444 0.005111 7 Atom 0.002776 -0.000352 -0.002119 8 Atom 0.011049 0.000459 0.000711 9 Atom 0.003729 -0.002256 -0.001329 10 Atom 0.001943 -0.002641 -0.001408 11 Atom 0.001838 -0.000322 -0.000241 12 Atom 0.001455 -0.000364 -0.000321 13 Atom 0.001840 0.000365 0.000184 14 Atom 0.000900 -0.000427 -0.000161 15 Atom 0.000671 -0.001446 -0.006176 16 Atom 0.000251 -0.000385 -0.003323 17 Atom 0.000904 -0.003262 -0.002834 18 Atom -0.001003 0.002770 -0.003753 19 Atom -0.079158 0.289968 -0.031816 20 Atom -0.147730 0.538932 -0.012783 21 Atom 0.001110 -0.003566 -0.001068 22 Atom -0.014873 -0.010843 0.005616 23 Atom -0.010233 -0.010704 0.005362 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -4.251 -1.517 -1.418 0.9381 0.3458 -0.0203 1 H(1) Bbb -0.0061 -3.271 -1.167 -1.091 0.0321 -0.0286 0.9991 Bcc 0.0141 7.523 2.684 2.509 -0.3449 0.9379 0.0380 Baa -0.0129 -1.734 -0.619 -0.578 0.7743 0.4432 0.4517 2 C(13) Bbb -0.0037 -0.495 -0.177 -0.165 -0.3019 -0.3685 0.8792 Bcc 0.0166 2.229 0.795 0.743 -0.5561 0.8172 0.1515 Baa -0.0034 -1.795 -0.641 -0.599 0.7674 0.3704 0.5233 3 H(1) Bbb -0.0027 -1.425 -0.509 -0.475 -0.5973 0.1162 0.7936 Bcc 0.0060 3.221 1.149 1.074 -0.2331 0.9216 -0.3104 Baa -0.0056 -2.989 -1.067 -0.997 0.6665 0.7423 0.0686 4 H(1) Bbb -0.0054 -2.855 -1.019 -0.952 -0.2966 0.1796 0.9379 Bcc 0.0110 5.844 2.085 1.949 0.6840 -0.6455 0.3399 Baa -0.0070 -0.934 -0.333 -0.312 0.7447 -0.4409 -0.5010 5 C(13) Bbb -0.0057 -0.761 -0.271 -0.254 0.6523 0.3224 0.6860 Bcc 0.0126 1.695 0.605 0.565 0.1409 0.8376 -0.5277 Baa -0.0148 -1.981 -0.707 -0.661 0.7688 -0.5765 -0.2768 6 C(13) Bbb -0.0052 -0.703 -0.251 -0.234 -0.0474 -0.4830 0.8744 Bcc 0.0200 2.684 0.958 0.895 0.6377 0.6591 0.3986 Baa -0.0034 -1.839 -0.656 -0.613 0.7212 -0.3985 -0.5667 7 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 0.6159 -0.0056 0.7878 Bcc 0.0061 3.260 1.163 1.087 0.3171 0.9172 -0.2414 Baa -0.0089 -4.773 -1.703 -1.592 0.8286 -0.5598 0.0060 8 H(1) Bbb -0.0060 -3.184 -1.136 -1.062 -0.0277 -0.0303 0.9992 Bcc 0.0149 7.957 2.839 2.654 0.5591 0.8281 0.0406 Baa -0.0033 -0.440 -0.157 -0.147 -0.4905 0.8705 0.0408 9 C(13) Bbb -0.0029 -0.386 -0.138 -0.129 0.2847 0.1157 0.9516 Bcc 0.0062 0.825 0.295 0.275 0.8237 0.4784 -0.3046 Baa -0.0022 -1.191 -0.425 -0.397 0.6745 -0.3208 0.6649 10 H(1) Bbb -0.0021 -1.128 -0.402 -0.376 -0.0940 0.8560 0.5084 Bcc 0.0043 2.318 0.827 0.773 0.7322 0.4054 -0.5473 Baa -0.0015 -0.202 -0.072 -0.067 -0.3490 0.7369 0.5789 11 C(13) Bbb -0.0014 -0.187 -0.067 -0.062 0.3486 -0.4714 0.8101 Bcc 0.0029 0.389 0.139 0.130 0.8699 0.4845 -0.0924 Baa -0.0010 -0.539 -0.192 -0.180 0.6651 -0.6333 0.3957 12 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.1582 0.3983 0.9035 Bcc 0.0020 1.066 0.380 0.356 0.7298 0.6635 -0.1647 Baa -0.0015 -0.779 -0.278 -0.260 -0.5113 0.8277 0.2313 13 H(1) Bbb -0.0013 -0.717 -0.256 -0.239 0.0346 -0.2491 0.9679 Bcc 0.0028 1.496 0.534 0.499 0.8587 0.5028 0.0987 Baa -0.0009 -0.479 -0.171 -0.160 -0.4102 0.8176 -0.4040 14 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 -0.0061 0.4405 0.8977 Bcc 0.0018 0.942 0.336 0.314 0.9120 0.3707 -0.1757 Baa -0.0051 -0.687 -0.245 -0.229 0.1477 0.8385 0.5244 15 C(13) Bbb -0.0040 -0.531 -0.190 -0.177 0.9814 -0.1898 0.0271 Bcc 0.0091 1.218 0.435 0.406 -0.1223 -0.5107 0.8510 Baa -0.0024 -1.279 -0.456 -0.427 0.1291 0.7811 0.6109 16 H(1) Bbb -0.0021 -1.132 -0.404 -0.378 0.9892 -0.1444 -0.0244 Bcc 0.0045 2.411 0.860 0.804 -0.0692 -0.6074 0.7914 Baa -0.0044 -2.356 -0.841 -0.786 -0.1495 0.9676 0.2033 17 H(1) Bbb -0.0040 -2.130 -0.760 -0.710 0.9469 0.0810 0.3110 Bcc 0.0084 4.486 1.601 1.496 -0.2845 -0.2390 0.9284 Baa -0.0043 -2.286 -0.816 -0.762 0.1993 0.9395 0.2786 18 H(1) Bbb -0.0042 -2.217 -0.791 -0.740 0.9499 -0.1153 -0.2906 Bcc 0.0084 4.503 1.607 1.502 0.2409 -0.3226 0.9154 Baa -0.8324 60.230 21.491 20.090 -0.1125 0.2119 0.9708 19 O(17) Bbb -0.7269 52.597 18.768 17.544 0.0610 0.9766 -0.2061 Bcc 1.5593 -112.827 -40.259 -37.635 0.9918 -0.0360 0.1228 Baa -1.5563 112.611 40.182 37.563 -0.1204 -0.1293 0.9843 20 O(17) Bbb -1.5202 110.000 39.251 36.692 0.0166 0.9911 0.1322 Bcc 3.0765 -222.611 -79.433 -74.255 0.9926 -0.0323 0.1172 Baa -0.0055 0.395 0.141 0.132 0.0966 0.7819 0.6159 21 O(17) Bbb -0.0040 0.287 0.102 0.096 0.2710 -0.6160 0.7396 Bcc 0.0094 -0.681 -0.243 -0.227 0.9577 0.0955 -0.2714 Baa -0.0152 1.098 0.392 0.366 0.2235 0.8508 -0.4756 22 O(17) Bbb -0.0137 0.988 0.353 0.330 0.4414 0.3467 0.8276 Bcc 0.0288 -2.086 -0.744 -0.696 0.8690 -0.3949 -0.2980 Baa -0.0105 -5.626 -2.007 -1.877 0.6353 0.5508 0.5414 23 H(1) Bbb -0.0091 -4.852 -1.731 -1.619 -0.0161 0.7102 -0.7038 Bcc 0.0196 10.478 3.739 3.495 0.7721 -0.4384 -0.4600 --------------------------------------------------------------------------------- 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 -0.000622082 0.000475618 0.003602761 2 6 -0.000994974 0.000257528 0.000691249 3 1 -0.000564715 0.003639050 -0.001139896 4 1 -0.003573313 -0.001289671 -0.000806620 5 6 -0.000080873 0.005129661 -0.002188240 6 6 0.000401695 0.000128670 0.000979152 7 1 -0.000177029 0.003587867 -0.000534252 8 1 -0.000071896 -0.000025317 0.003279780 9 6 -0.001000506 0.004820336 -0.002352890 10 1 0.000775461 -0.000180060 -0.003052189 11 6 0.001096697 0.000194402 0.000633322 12 1 0.000046818 0.003952418 -0.000859948 13 1 0.000560972 0.000062725 0.003802512 14 1 0.003764775 -0.001067571 -0.001045358 15 6 -0.000075949 -0.000726605 -0.001169664 16 1 0.000284809 0.003219732 -0.002246563 17 1 0.001976352 -0.001838006 -0.001941506 18 1 -0.003228373 -0.001364785 -0.001713703 19 8 0.002144584 -0.005697505 -0.017072290 20 8 -0.002778743 -0.003482786 0.021016327 21 8 0.008495039 0.002179533 0.012621669 22 8 0.002972277 -0.008087226 -0.015460343 23 1 -0.009351029 -0.003888008 0.004956691 ------------------------------------------------------------------- Cartesian Forces: Max 0.021016327 RMS 0.004964398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021428896 RMS 0.003725065 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 0.00244 0.00256 0.00357 0.00380 Eigenvalues --- 0.00404 0.00612 0.01173 0.02771 0.03792 Eigenvalues --- 0.04280 0.04613 0.04824 0.05504 0.05544 Eigenvalues --- 0.05594 0.05637 0.05734 0.05759 0.06097 Eigenvalues --- 0.06847 0.07367 0.09544 0.13047 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16080 0.16954 0.19688 0.22077 0.25000 Eigenvalues --- 0.25000 0.28395 0.28570 0.29339 0.29501 Eigenvalues --- 0.29670 0.31496 0.33828 0.34003 0.34112 Eigenvalues --- 0.34125 0.34131 0.34152 0.34180 0.34217 Eigenvalues --- 0.34232 0.34374 0.34450 0.34510 0.38032 Eigenvalues --- 0.39691 0.51797 0.61382 RFO step: Lambda=-4.36208702D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07101316 RMS(Int)= 0.00186727 Iteration 2 RMS(Cart)= 0.00223300 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06578 -0.00361 0.00000 -0.01036 -0.01036 2.05541 R2 2.07027 -0.00380 0.00000 -0.01099 -0.01099 2.05928 R3 2.06966 -0.00383 0.00000 -0.01106 -0.01106 2.05859 R4 2.88970 -0.00692 0.00000 -0.02313 -0.02313 2.86657 R5 2.90909 -0.00810 0.00000 -0.02791 -0.02791 2.88117 R6 2.88626 -0.00713 0.00000 -0.02367 -0.02367 2.86258 R7 2.85075 -0.00997 0.00000 -0.03121 -0.03121 2.81954 R8 2.07621 -0.00363 0.00000 -0.01059 -0.01059 2.06562 R9 2.07326 -0.00327 0.00000 -0.00949 -0.00949 2.06377 R10 2.91284 -0.00744 0.00000 -0.02582 -0.02582 2.88702 R11 2.07119 -0.00309 0.00000 -0.00893 -0.00893 2.06226 R12 2.89301 -0.00676 0.00000 -0.02269 -0.02269 2.87032 R13 2.71976 -0.01021 0.00000 -0.02545 -0.02545 2.69431 R14 2.07075 -0.00402 0.00000 -0.01161 -0.01161 2.05914 R15 2.07142 -0.00378 0.00000 -0.01096 -0.01096 2.06047 R16 2.06704 -0.00403 0.00000 -0.01157 -0.01157 2.05547 R17 2.07110 -0.00387 0.00000 -0.01119 -0.01119 2.05991 R18 2.06477 -0.00319 0.00000 -0.00913 -0.00913 2.05564 R19 2.06940 -0.00386 0.00000 -0.01113 -0.01113 2.05827 R20 2.49863 -0.02143 0.00000 -0.03466 -0.03466 2.46397 R21 2.74319 -0.01710 0.00000 -0.04444 -0.04444 2.69875 R22 1.84794 -0.01124 0.00000 -0.02152 -0.02152 1.82642 A1 1.89611 0.00065 0.00000 0.00344 0.00342 1.89954 A2 1.89647 0.00073 0.00000 0.00460 0.00460 1.90107 A3 1.94132 -0.00076 0.00000 -0.00479 -0.00480 1.93652 A4 1.88916 0.00065 0.00000 0.00434 0.00434 1.89350 A5 1.91065 -0.00064 0.00000 -0.00397 -0.00398 1.90667 A6 1.92906 -0.00057 0.00000 -0.00321 -0.00322 1.92584 A7 1.93287 -0.00016 0.00000 -0.00247 -0.00247 1.93040 A8 1.94890 0.00077 0.00000 0.00425 0.00423 1.95313 A9 1.87541 -0.00023 0.00000 0.00097 0.00096 1.87636 A10 2.00353 -0.00085 0.00000 -0.00694 -0.00694 1.99659 A11 1.89710 0.00036 0.00000 0.00217 0.00218 1.89928 A12 1.79626 0.00015 0.00000 0.00292 0.00292 1.79918 A13 1.84966 0.00104 0.00000 0.00434 0.00431 1.85398 A14 1.87956 0.00048 0.00000 0.00087 0.00088 1.88044 A15 2.10099 -0.00260 0.00000 -0.01286 -0.01287 2.08811 A16 1.85905 -0.00023 0.00000 0.00418 0.00416 1.86321 A17 1.86825 0.00035 0.00000 -0.00065 -0.00066 1.86758 A18 1.89294 0.00114 0.00000 0.00588 0.00588 1.89882 A19 1.94337 0.00017 0.00000 -0.00232 -0.00231 1.94106 A20 1.92826 -0.00096 0.00000 -0.00517 -0.00516 1.92310 A21 1.97958 -0.00055 0.00000 -0.00456 -0.00455 1.97503 A22 1.91158 0.00036 0.00000 0.00432 0.00431 1.91589 A23 1.87529 -0.00007 0.00000 0.00181 0.00178 1.87708 A24 1.82082 0.00115 0.00000 0.00689 0.00687 1.82769 A25 1.92756 -0.00045 0.00000 -0.00295 -0.00295 1.92461 A26 1.93372 -0.00078 0.00000 -0.00505 -0.00506 1.92867 A27 1.92256 -0.00032 0.00000 -0.00144 -0.00144 1.92112 A28 1.88985 0.00053 0.00000 0.00230 0.00229 1.89213 A29 1.89761 0.00046 0.00000 0.00338 0.00338 1.90100 A30 1.89157 0.00061 0.00000 0.00409 0.00409 1.89565 A31 1.90957 -0.00071 0.00000 -0.00439 -0.00441 1.90516 A32 1.95024 -0.00109 0.00000 -0.00710 -0.00711 1.94313 A33 1.92760 -0.00042 0.00000 -0.00197 -0.00198 1.92562 A34 1.89221 0.00080 0.00000 0.00377 0.00375 1.89595 A35 1.88591 0.00069 0.00000 0.00516 0.00516 1.89107 A36 1.89687 0.00082 0.00000 0.00509 0.00508 1.90195 A37 1.98360 -0.00378 0.00000 -0.01486 -0.01486 1.96874 A38 1.90988 -0.00385 0.00000 -0.01513 -0.01513 1.89476 A39 1.76634 -0.00086 0.00000 -0.00523 -0.00523 1.76111 D1 0.91691 0.00024 0.00000 0.00091 0.00091 0.91782 D2 -3.11010 -0.00041 0.00000 -0.00704 -0.00704 -3.11715 D3 -1.15271 0.00002 0.00000 -0.00090 -0.00090 -1.15361 D4 -1.17867 0.00032 0.00000 0.00225 0.00225 -1.17642 D5 1.07750 -0.00033 0.00000 -0.00570 -0.00570 1.07180 D6 3.03489 0.00011 0.00000 0.00044 0.00044 3.03533 D7 3.02518 0.00026 0.00000 0.00136 0.00136 3.02654 D8 -1.00183 -0.00038 0.00000 -0.00659 -0.00659 -1.00843 D9 0.95556 0.00005 0.00000 -0.00045 -0.00045 0.95511 D10 0.91668 0.00012 0.00000 -0.03998 -0.03997 0.87671 D11 -1.06749 -0.00033 0.00000 -0.04721 -0.04720 -1.11469 D12 3.03575 -0.00031 0.00000 -0.04604 -0.04604 2.98970 D13 -1.30993 -0.00009 0.00000 -0.03790 -0.03790 -1.34783 D14 2.98908 -0.00055 0.00000 -0.04512 -0.04513 2.94395 D15 0.80914 -0.00053 0.00000 -0.04396 -0.04398 0.76516 D16 2.97310 -0.00002 0.00000 -0.03893 -0.03892 2.93418 D17 0.98893 -0.00048 0.00000 -0.04615 -0.04615 0.94277 D18 -1.19102 -0.00046 0.00000 -0.04499 -0.04500 -1.23602 D19 -1.18896 0.00001 0.00000 -0.00142 -0.00141 -1.19037 D20 2.99856 0.00017 0.00000 0.00131 0.00131 2.99987 D21 0.88480 0.00016 0.00000 0.00100 0.00100 0.88580 D22 1.02950 -0.00025 0.00000 -0.00701 -0.00701 1.02249 D23 -1.06617 -0.00009 0.00000 -0.00428 -0.00428 -1.07046 D24 3.10326 -0.00010 0.00000 -0.00459 -0.00459 3.09867 D25 3.08756 -0.00015 0.00000 -0.00600 -0.00600 3.08155 D26 0.99189 0.00002 0.00000 -0.00327 -0.00328 0.98861 D27 -1.12187 0.00000 0.00000 -0.00358 -0.00359 -1.12546 D28 0.95252 -0.00012 0.00000 0.02630 0.02631 0.97882 D29 -1.14002 0.00000 0.00000 0.02750 0.02750 -1.11252 D30 3.01162 0.00072 0.00000 0.03292 0.03292 3.04453 D31 -0.91635 -0.00020 0.00000 -0.03074 -0.03075 -0.94710 D32 -3.04461 -0.00010 0.00000 -0.03108 -0.03109 -3.07570 D33 1.20142 -0.00056 0.00000 -0.03339 -0.03341 1.16801 D34 1.19361 -0.00032 0.00000 -0.03452 -0.03451 1.15910 D35 -0.93465 -0.00023 0.00000 -0.03486 -0.03485 -0.96950 D36 -2.97181 -0.00068 0.00000 -0.03717 -0.03716 -3.00897 D37 -3.08999 0.00015 0.00000 -0.02711 -0.02711 -3.11709 D38 1.06494 0.00025 0.00000 -0.02745 -0.02744 1.03749 D39 -0.97222 -0.00021 0.00000 -0.02976 -0.02976 -1.00198 D40 1.03839 0.00001 0.00000 -0.00223 -0.00222 1.03616 D41 -1.05555 0.00015 0.00000 0.00010 0.00010 -1.05546 D42 3.13480 0.00010 0.00000 -0.00083 -0.00083 3.13397 D43 -1.10849 0.00020 0.00000 0.00121 0.00122 -1.10727 D44 3.08076 0.00034 0.00000 0.00353 0.00354 3.08430 D45 0.98793 0.00028 0.00000 0.00260 0.00261 0.99054 D46 -3.11149 -0.00047 0.00000 -0.00631 -0.00632 -3.11780 D47 1.07776 -0.00032 0.00000 -0.00398 -0.00400 1.07376 D48 -1.01507 -0.00038 0.00000 -0.00491 -0.00493 -1.02000 D49 -1.52645 -0.00051 0.00000 -0.02086 -0.02086 -1.54731 D50 0.62907 -0.00071 0.00000 -0.02552 -0.02553 0.60354 D51 2.65751 0.00021 0.00000 -0.01653 -0.01652 2.64099 D52 1.72349 -0.00139 0.00000 -0.13226 -0.13226 1.59123 Item Value Threshold Converged? Maximum Force 0.021429 0.000450 NO RMS Force 0.003725 0.000300 NO Maximum Displacement 0.329748 0.001800 NO RMS Displacement 0.070672 0.001200 NO Predicted change in Energy=-2.309585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.341243 -1.258307 -1.352739 2 6 0 2.349179 -1.163576 -0.269223 3 1 0 2.336255 -2.160258 0.171183 4 1 0 3.267858 -0.663361 0.034952 5 6 0 1.140121 -0.386718 0.216293 6 6 0 -0.144364 -0.989363 -0.341811 7 1 0 -0.095171 -2.061029 -0.132201 8 1 0 -0.118908 -0.879556 -1.428078 9 6 0 -1.495908 -0.495329 0.171289 10 1 0 -1.554750 -0.564613 1.258799 11 6 0 -2.620826 -1.300052 -0.456455 12 1 0 -2.509843 -2.356653 -0.214355 13 1 0 -2.608263 -1.192178 -1.541384 14 1 0 -3.581692 -0.951954 -0.084068 15 6 0 1.147251 -0.212513 1.721040 16 1 0 0.991815 -1.182170 2.194153 17 1 0 0.358274 0.462675 2.044988 18 1 0 2.107671 0.180463 2.051937 19 8 0 1.273709 1.011756 -0.286300 20 8 0 1.404246 1.072645 -1.582195 21 8 0 -1.772545 0.856151 -0.188963 22 8 0 -1.243861 1.713765 0.823214 23 1 0 -0.358244 1.883060 0.475159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087678 0.000000 3 H 1.770840 1.089724 0.000000 4 H 1.771514 1.089361 1.768373 0.000000 5 C 2.159681 1.516923 2.139677 2.153296 0.000000 6 C 2.696766 2.500676 2.790633 3.448404 1.524652 7 H 2.840807 2.607498 2.452288 3.645734 2.109671 8 H 2.490275 2.741362 3.197758 3.695589 2.128849 9 C 4.198634 3.927505 4.178212 4.768678 2.638649 10 H 4.741318 4.234887 4.343836 4.976455 2.894960 11 C 5.042539 4.975403 5.070161 5.943354 3.928294 12 H 5.102481 5.003653 4.865375 6.025879 4.169932 13 H 4.953541 5.118149 5.321496 6.106822 4.217650 14 H 6.065026 5.937533 6.045432 6.856660 4.765000 15 C 3.459395 2.512030 2.758532 2.746476 1.514814 16 H 3.795681 2.812651 2.618508 3.179887 2.136977 17 H 4.294006 3.458897 3.781975 3.711318 2.162609 18 H 3.703570 2.693056 3.011389 2.475136 2.151148 19 O 2.725822 2.426725 3.376384 2.624090 1.492037 20 O 2.522687 2.759978 3.794026 3.016940 2.331107 21 O 4.769545 4.590681 5.109860 5.269224 3.192582 22 O 5.140132 4.731009 5.315114 5.160203 3.234772 23 H 4.527320 4.143215 4.868382 4.452713 2.732032 6 7 8 9 10 6 C 0.000000 7 H 1.093081 0.000000 8 H 1.092099 1.753779 0.000000 9 C 1.527747 2.122637 2.145166 0.000000 10 H 2.175213 2.510879 3.062701 1.091301 0.000000 11 C 2.498507 2.657661 2.716701 1.518908 2.149298 12 H 2.735181 2.434088 3.061292 2.154371 2.508743 13 H 2.747891 3.009374 2.511466 2.157819 3.056919 14 H 3.447181 3.658988 3.715169 2.150398 2.462076 15 C 2.554823 2.897434 3.459053 3.077011 2.763775 16 H 2.785533 2.714011 3.800768 3.279099 2.782312 17 H 2.838639 3.363755 3.753861 2.804730 2.309345 18 H 3.488579 3.827174 4.265184 4.120596 3.820673 19 O 2.453261 3.367430 2.611532 3.186137 3.587820 20 O 2.861576 3.764392 2.480894 3.734186 4.416732 21 O 2.465818 3.365524 2.698630 1.425766 2.040103 22 O 3.142145 4.059727 3.613745 2.317030 2.340383 23 H 2.993993 3.999241 3.363278 2.653931 2.834929 11 12 13 14 15 11 C 0.000000 12 H 1.089649 0.000000 13 H 1.090352 1.768246 0.000000 14 H 1.087707 1.771726 1.768910 0.000000 15 C 4.485825 4.660196 5.070211 5.115476 0.000000 16 H 4.482276 4.409300 5.187957 5.114710 1.090060 17 H 4.270768 4.612953 4.939732 4.696530 1.087799 18 H 5.553615 5.735370 6.085732 6.181727 1.089188 19 O 4.532197 5.066224 4.637054 5.241372 2.354621 20 O 4.806058 5.380628 4.607746 5.585962 3.553736 21 O 2.332454 3.296417 2.592898 2.559934 3.649023 22 O 3.551996 4.387204 3.987157 3.659874 3.199072 23 H 4.014895 4.804162 4.311163 4.329048 2.865338 16 17 18 19 20 16 H 0.000000 17 H 1.768937 0.000000 18 H 1.766955 1.772028 0.000000 19 O 3.323465 2.564062 2.617994 0.000000 20 O 4.417589 3.823948 3.807585 1.303875 0.000000 21 O 4.180393 3.112195 4.531475 3.051779 3.475625 22 O 3.906938 2.371666 3.885041 2.839366 3.634488 23 H 3.764735 2.235006 3.386119 2.000565 2.827693 21 22 23 21 O 0.000000 22 O 1.428115 0.000000 23 H 1.869719 0.966499 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 2.362041 -1.361431 -1.193880 2 6 0 2.348093 -1.177222 -0.122006 3 1 0 2.322178 -2.133934 0.399081 4 1 0 3.262302 -0.655575 0.158731 5 6 0 1.132400 -0.360080 0.272237 6 6 0 -0.142724 -1.004034 -0.260625 7 1 0 -0.102090 -2.054743 0.038013 8 1 0 -0.094524 -0.984713 -1.351489 9 6 0 -1.502557 -0.466136 0.181566 10 1 0 -1.584001 -0.444897 1.269616 11 6 0 -2.617519 -1.317603 -0.400625 12 1 0 -2.515716 -2.350744 -0.069578 13 1 0 -2.582244 -1.300069 -1.490264 14 1 0 -3.584447 -0.937680 -0.078419 15 6 0 1.109307 -0.061750 1.757204 16 1 0 0.940348 -0.988498 2.305677 17 1 0 0.316521 0.639736 2.007630 18 1 0 2.064276 0.355150 2.074317 19 8 0 1.281821 0.991613 -0.341582 20 8 0 1.439191 0.944571 -1.635071 21 8 0 -1.766383 0.851445 -0.295074 22 8 0 -1.255212 1.788827 0.653362 23 1 0 -0.361969 1.926699 0.310976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7638732 0.9887006 0.8893841 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 618.1535849693 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 = 618.1370181095 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999087 0.042272 0.005892 0.001991 Ang= 4.90 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) = -537.184713538 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029650 -0.000161220 0.000043114 2 6 0.000845157 -0.000553733 0.000359701 3 1 0.000187161 0.000116401 -0.000103240 4 1 0.000221091 -0.000163193 -0.000126802 5 6 0.000716835 0.002410079 -0.000060961 6 6 -0.000295716 -0.001433283 0.000322484 7 1 0.000101033 0.000139362 -0.000315182 8 1 -0.000190149 -0.000294046 0.000110406 9 6 -0.002907043 0.000348929 -0.003050015 10 1 -0.000045080 -0.000453647 -0.000021052 11 6 -0.000140473 -0.001037236 0.000614944 12 1 -0.000272518 -0.000089481 -0.000247013 13 1 -0.000042468 -0.000002942 -0.000000380 14 1 -0.000161328 -0.000201988 -0.000105030 15 6 0.001027620 -0.000794679 0.001427072 16 1 -0.000100605 0.000302577 0.000294752 17 1 0.000840957 -0.001405424 0.001085386 18 1 0.000127621 -0.000228771 0.000198697 19 8 -0.000168454 -0.003015074 -0.005191661 20 8 -0.000555220 0.002184857 0.004521213 21 8 0.002143848 0.001207537 0.006011487 22 8 -0.001302848 -0.000724022 -0.005430879 23 1 -0.000059071 0.003848999 -0.000337041 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011487 RMS 0.001651800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016851032 RMS 0.002237803 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-2.31D-03 R= 5.00D-01 Trust test= 5.00D-01 RLast= 2.43D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00253 0.00308 0.00357 0.00380 Eigenvalues --- 0.00405 0.00851 0.01234 0.02836 0.03788 Eigenvalues --- 0.04300 0.04654 0.04842 0.05556 0.05588 Eigenvalues --- 0.05638 0.05659 0.05774 0.05802 0.06108 Eigenvalues --- 0.06802 0.07335 0.09412 0.12925 0.15622 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.16367 0.16926 0.19437 0.20234 0.22277 Eigenvalues --- 0.25069 0.28462 0.28851 0.29406 0.29581 Eigenvalues --- 0.30497 0.32704 0.33857 0.34016 0.34116 Eigenvalues --- 0.34127 0.34141 0.34168 0.34199 0.34226 Eigenvalues --- 0.34341 0.34413 0.34441 0.35902 0.36907 Eigenvalues --- 0.43223 0.51261 0.57350 RFO step: Lambda=-4.48843980D-03 EMin= 2.34201608D-03 Quartic linear search produced a step of -0.32118. Iteration 1 RMS(Cart)= 0.17374016 RMS(Int)= 0.00880210 Iteration 2 RMS(Cart)= 0.01392409 RMS(Int)= 0.00036045 Iteration 3 RMS(Cart)= 0.00037981 RMS(Int)= 0.00002527 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 -0.00003 0.00333 -0.01637 -0.01305 2.04237 R2 2.05928 -0.00015 0.00353 -0.01761 -0.01408 2.04520 R3 2.05859 0.00008 0.00355 -0.01725 -0.01370 2.04490 R4 2.86657 0.00136 0.00743 -0.03308 -0.02565 2.84092 R5 2.88117 0.00305 0.00897 -0.03623 -0.02726 2.85391 R6 2.86258 0.00275 0.00760 -0.03058 -0.02297 2.83961 R7 2.81954 -0.00062 0.01002 -0.05052 -0.04050 2.77904 R8 2.06562 -0.00019 0.00340 -0.01708 -0.01367 2.05195 R9 2.06377 -0.00014 0.00305 -0.01524 -0.01219 2.05158 R10 2.88702 0.00254 0.00829 -0.03418 -0.02589 2.86113 R11 2.06226 0.00001 0.00287 -0.01404 -0.01117 2.05109 R12 2.87032 0.00105 0.00729 -0.03311 -0.02583 2.84450 R13 2.69431 0.00389 0.00817 -0.03300 -0.02482 2.66948 R14 2.05914 0.00000 0.00373 -0.01827 -0.01454 2.04460 R15 2.06047 0.00000 0.00352 -0.01725 -0.01373 2.04674 R16 2.05547 0.00004 0.00372 -0.01813 -0.01441 2.04106 R17 2.05991 -0.00013 0.00359 -0.01788 -0.01429 2.04563 R18 2.05564 -0.00116 0.00293 -0.01679 -0.01386 2.04178 R19 2.05827 0.00009 0.00357 -0.01733 -0.01375 2.04451 R20 2.46397 -0.00445 0.01113 -0.05990 -0.04877 2.41520 R21 2.69875 -0.00272 0.01427 -0.07514 -0.06087 2.63788 R22 1.82642 0.00074 0.00691 -0.03288 -0.02597 1.80045 A1 1.89954 -0.00016 -0.00110 0.00430 0.00319 1.90273 A2 1.90107 -0.00018 -0.00148 0.00662 0.00514 1.90621 A3 1.93652 0.00005 0.00154 -0.00737 -0.00583 1.93069 A4 1.89350 -0.00025 -0.00139 0.00574 0.00435 1.89785 A5 1.90667 0.00016 0.00128 -0.00566 -0.00439 1.90228 A6 1.92584 0.00038 0.00103 -0.00322 -0.00219 1.92366 A7 1.93040 -0.00005 0.00079 -0.00746 -0.00675 1.92365 A8 1.95313 -0.00212 -0.00136 -0.00708 -0.00851 1.94462 A9 1.87636 0.00086 -0.00031 0.00644 0.00618 1.88255 A10 1.99659 0.00147 0.00223 -0.00584 -0.00372 1.99287 A11 1.89928 -0.00054 -0.00070 0.00632 0.00564 1.90491 A12 1.79918 0.00044 -0.00094 0.01034 0.00943 1.80861 A13 1.85398 -0.00311 -0.00139 -0.00722 -0.00859 1.84539 A14 1.88044 0.00051 -0.00028 0.00872 0.00845 1.88889 A15 2.08811 0.00448 0.00413 -0.00411 0.00003 2.08814 A16 1.86321 0.00045 -0.00134 0.00185 0.00054 1.86375 A17 1.86758 0.00055 0.00021 0.00484 0.00505 1.87264 A18 1.89882 -0.00318 -0.00189 -0.00363 -0.00552 1.89330 A19 1.94106 -0.00041 0.00074 -0.00389 -0.00327 1.93779 A20 1.92310 -0.00061 0.00166 -0.01560 -0.01399 1.90911 A21 1.97503 0.00201 0.00146 0.00282 0.00422 1.97925 A22 1.91589 -0.00002 -0.00138 -0.00090 -0.00235 1.91353 A23 1.87708 0.00094 -0.00057 0.01865 0.01808 1.89516 A24 1.82769 -0.00199 -0.00221 -0.00025 -0.00243 1.82525 A25 1.92461 0.00048 0.00095 -0.00236 -0.00142 1.92319 A26 1.92867 -0.00011 0.00162 -0.00866 -0.00705 1.92162 A27 1.92112 0.00031 0.00046 -0.00080 -0.00034 1.92078 A28 1.89213 -0.00022 -0.00074 0.00245 0.00170 1.89384 A29 1.90100 -0.00033 -0.00109 0.00424 0.00315 1.90415 A30 1.89565 -0.00015 -0.00131 0.00548 0.00416 1.89981 A31 1.90516 0.00005 0.00142 -0.00800 -0.00659 1.89857 A32 1.94313 0.00206 0.00229 -0.00103 0.00125 1.94438 A33 1.92562 -0.00015 0.00063 -0.00343 -0.00280 1.92282 A34 1.89595 -0.00117 -0.00120 0.00007 -0.00113 1.89482 A35 1.89107 -0.00028 -0.00166 0.00485 0.00318 1.89424 A36 1.90195 -0.00059 -0.00163 0.00778 0.00615 1.90810 A37 1.96874 0.00588 0.00477 -0.00650 -0.00173 1.96701 A38 1.89476 0.01685 0.00486 0.02456 0.02942 1.92418 A39 1.76111 0.00355 0.00168 0.00756 0.00924 1.77036 D1 0.91782 -0.00022 -0.00029 0.00134 0.00102 0.91885 D2 -3.11715 0.00002 0.00226 -0.01833 -0.01604 -3.13319 D3 -1.15361 -0.00005 0.00029 -0.00596 -0.00567 -1.15928 D4 -1.17642 -0.00015 -0.00072 0.00424 0.00349 -1.17293 D5 1.07180 0.00009 0.00183 -0.01543 -0.01358 1.05822 D6 3.03533 0.00002 -0.00014 -0.00305 -0.00320 3.03213 D7 3.02654 -0.00017 -0.00044 0.00265 0.00219 3.02873 D8 -1.00843 0.00007 0.00212 -0.01702 -0.01487 -1.02330 D9 0.95511 0.00000 0.00014 -0.00464 -0.00450 0.95061 D10 0.87671 -0.00005 0.01284 0.08351 0.09634 0.97305 D11 -1.11469 0.00069 0.01516 0.08082 0.09599 -1.01870 D12 2.98970 0.00114 0.01479 0.08112 0.09591 3.08561 D13 -1.34783 0.00169 0.01217 0.10442 0.11658 -1.23125 D14 2.94395 0.00243 0.01450 0.10174 0.11624 3.06019 D15 0.76516 0.00288 0.01413 0.10203 0.11616 0.88132 D16 2.93418 0.00064 0.01250 0.09082 0.10331 3.03749 D17 0.94277 0.00138 0.01482 0.08814 0.10297 1.04574 D18 -1.23602 0.00183 0.01445 0.08843 0.10288 -1.13313 D19 -1.19037 0.00046 0.00045 0.00908 0.00951 -1.18086 D20 2.99987 0.00059 -0.00042 0.01484 0.01440 3.01427 D21 0.88580 0.00006 -0.00032 0.00802 0.00769 0.89349 D22 1.02249 -0.00020 0.00225 -0.01229 -0.01004 1.01245 D23 -1.07046 -0.00008 0.00138 -0.00653 -0.00515 -1.07560 D24 3.09867 -0.00060 0.00148 -0.01335 -0.01186 3.08681 D25 3.08155 0.00017 0.00193 -0.00101 0.00092 3.08248 D26 0.98861 0.00029 0.00105 0.00475 0.00581 0.99442 D27 -1.12546 -0.00023 0.00115 -0.00206 -0.00090 -1.12635 D28 0.97882 0.00084 -0.00845 0.05656 0.04810 1.02692 D29 -1.11252 0.00070 -0.00883 0.05825 0.04943 -1.06309 D30 3.04453 -0.00099 -0.01057 0.05633 0.04577 3.09030 D31 -0.94710 0.00110 0.00988 0.10832 0.11822 -0.82888 D32 -3.07570 0.00182 0.00999 0.12280 0.13277 -2.94293 D33 1.16801 0.00346 0.01073 0.13172 0.14245 1.31047 D34 1.15910 0.00049 0.01108 0.09985 0.11095 1.27005 D35 -0.96950 0.00121 0.01119 0.11433 0.12550 -0.84400 D36 -3.00897 0.00285 0.01194 0.12325 0.13518 -2.87379 D37 -3.11709 -0.00027 0.00871 0.10272 0.11145 -3.00564 D38 1.03749 0.00045 0.00881 0.11720 0.12599 1.16349 D39 -1.00198 0.00209 0.00956 0.12612 0.13568 -0.86630 D40 1.03616 -0.00068 0.00071 -0.01018 -0.00947 1.02670 D41 -1.05546 -0.00064 -0.00003 -0.00616 -0.00620 -1.06165 D42 3.13397 -0.00059 0.00027 -0.00693 -0.00667 3.12730 D43 -1.10727 0.00026 -0.00039 0.00568 0.00527 -1.10199 D44 3.08430 0.00029 -0.00114 0.00970 0.00854 3.09284 D45 0.99054 0.00035 -0.00084 0.00893 0.00807 0.99861 D46 -3.11780 0.00021 0.00203 -0.01537 -0.01331 -3.13112 D47 1.07376 0.00024 0.00128 -0.01135 -0.01004 1.06371 D48 -1.02000 0.00030 0.00158 -0.01212 -0.01052 -1.03052 D49 -1.54731 0.00023 0.00670 0.00638 0.01302 -1.53429 D50 0.60354 0.00171 0.00820 0.01669 0.02493 0.62848 D51 2.64099 0.00115 0.00531 0.02400 0.02931 2.67030 D52 1.59123 0.00584 0.04248 0.21641 0.25889 1.85012 Item Value Threshold Converged? Maximum Force 0.016851 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.933443 0.001800 NO RMS Displacement 0.177324 0.001200 NO Predicted change in Energy=-3.620027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.302304 -1.124230 -1.374644 2 6 0 2.329863 -1.131327 -0.294245 3 1 0 2.316078 -2.156567 0.052173 4 1 0 3.245751 -0.663133 0.041776 5 6 0 1.139094 -0.408016 0.270507 6 6 0 -0.135874 -0.959775 -0.321777 7 1 0 -0.118184 -2.026044 -0.117289 8 1 0 -0.086027 -0.846521 -1.400349 9 6 0 -1.472590 -0.432190 0.154854 10 1 0 -1.514001 -0.398881 1.238943 11 6 0 -2.573410 -1.316581 -0.366493 12 1 0 -2.430596 -2.332519 -0.022831 13 1 0 -2.569699 -1.316262 -1.449574 14 1 0 -3.531720 -0.957934 -0.020679 15 6 0 1.165550 -0.396995 1.772891 16 1 0 1.018821 -1.407792 2.131449 17 1 0 0.382264 0.228285 2.176491 18 1 0 2.124625 -0.042514 2.126510 19 8 0 1.262315 1.012739 -0.088592 20 8 0 1.318590 1.199142 -1.351742 21 8 0 -1.780273 0.851903 -0.347102 22 8 0 -1.259345 1.836861 0.493757 23 1 0 -0.520287 2.151233 -0.018798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080774 0.000000 3 H 1.761169 1.082272 0.000000 4 H 1.763221 1.082112 1.759189 0.000000 5 C 2.138351 1.503348 2.119055 2.134340 0.000000 6 C 2.660881 2.471851 2.753946 3.414023 1.510225 7 H 2.872799 2.612425 2.443642 3.633027 2.085461 8 H 2.404560 2.672285 3.097766 3.635121 2.117775 9 C 4.131357 3.892188 4.163896 4.725343 2.614355 10 H 4.682003 4.202669 4.378057 4.915107 2.824334 11 C 4.982565 4.907302 4.978749 5.869950 3.874783 12 H 5.068304 4.917163 4.750526 5.917089 4.066011 13 H 4.876362 5.037330 5.179978 6.039053 4.187927 14 H 5.991386 5.870524 5.969821 6.784167 4.712080 15 C 3.424626 2.483530 2.716741 2.719344 1.502658 16 H 3.744386 2.771146 2.562602 3.143321 2.115921 17 H 4.257512 3.427276 3.733615 3.681195 2.147195 18 H 3.668754 2.662271 2.967954 2.447081 2.132982 19 O 2.702248 2.403949 3.342863 2.599916 1.470605 20 O 2.523148 2.751738 3.771836 3.020582 2.290604 21 O 4.650632 4.563903 5.098079 5.263790 3.239065 22 O 4.994430 4.723717 5.378301 5.172055 3.292692 23 H 4.531445 4.355964 5.158211 4.701848 3.063820 6 7 8 9 10 6 C 0.000000 7 H 1.085845 0.000000 8 H 1.085647 1.743145 0.000000 9 C 1.514045 2.109230 2.124355 0.000000 10 H 2.156312 2.536794 3.034032 1.085391 0.000000 11 C 2.463918 2.567795 2.734389 1.505242 2.131184 12 H 2.690640 2.334544 3.098830 2.135556 2.484185 13 H 2.706015 2.879011 2.528182 2.135280 3.030546 14 H 3.409169 3.578047 3.713314 2.132424 2.443436 15 C 2.529439 2.806164 3.440636 3.095007 2.732233 16 H 2.748155 2.594578 3.742902 3.326538 2.868737 17 H 2.814480 3.254823 3.764079 2.822008 2.206390 18 H 3.456202 3.741553 4.239357 4.120587 3.762230 19 O 2.429015 3.337784 2.644915 3.102707 3.385698 20 O 2.799503 3.740324 2.481945 3.566758 4.157992 21 O 2.446807 3.331356 2.620008 1.412630 2.037376 22 O 3.122252 4.074023 3.487815 2.304109 2.370379 23 H 3.149276 4.197741 3.329233 2.758823 3.012052 11 12 13 14 15 11 C 0.000000 12 H 1.081956 0.000000 13 H 1.083087 1.757192 0.000000 14 H 1.080080 1.761239 1.759438 0.000000 15 C 4.404818 4.461293 5.018109 5.059238 0.000000 16 H 4.376317 4.170674 5.070461 5.053855 1.082499 17 H 4.193971 4.393964 4.924233 4.642623 1.080464 18 H 5.468989 5.532977 6.037176 6.119040 1.081910 19 O 4.496192 4.983238 4.686240 5.183718 2.337056 20 O 4.737852 5.319307 4.632022 5.472679 3.512038 21 O 2.309061 3.266284 2.557259 2.539611 3.838228 22 O 3.522924 4.361470 3.928836 3.638572 3.536441 23 H 4.044989 4.873738 4.274427 4.328469 3.541985 16 17 18 19 20 16 H 0.000000 17 H 1.756127 0.000000 18 H 1.756933 1.763987 0.000000 19 O 3.293454 2.553519 2.600733 0.000000 20 O 4.361030 3.777261 3.780164 1.278069 0.000000 21 O 4.368566 3.381419 4.708181 3.057783 3.276100 22 O 4.289505 2.848507 4.201094 2.716078 3.233930 23 H 4.433855 3.054770 4.050979 2.116296 2.462659 21 22 23 21 O 0.000000 22 O 1.395906 0.000000 23 H 1.839458 0.952758 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 2.281682 -0.879735 -1.586183 2 6 0 2.352446 -1.014040 -0.516123 3 1 0 2.382392 -2.073019 -0.294809 4 1 0 3.266940 -0.558405 -0.159662 5 6 0 1.164518 -0.403418 0.173820 6 6 0 -0.116385 -0.923684 -0.433955 7 1 0 -0.059460 -2.005477 -0.359506 8 1 0 -0.112864 -0.681639 -1.492271 9 6 0 -1.447882 -0.501760 0.150366 10 1 0 -1.447035 -0.598732 1.231416 11 6 0 -2.542318 -1.354661 -0.433177 12 1 0 -2.356346 -2.398801 -0.219129 13 1 0 -2.581760 -1.225710 -1.507837 14 1 0 -3.496150 -1.072102 -0.012538 15 6 0 1.250460 -0.569851 1.664758 16 1 0 1.147686 -1.620420 1.904642 17 1 0 0.465960 -0.023649 2.168372 18 1 0 2.212107 -0.227691 2.023492 19 8 0 1.231829 1.053249 -0.016621 20 8 0 1.232286 1.390003 -1.249527 21 8 0 -1.812651 0.821708 -0.182648 22 8 0 -1.287607 1.716942 0.750861 23 1 0 -0.579039 2.114652 0.253361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7877361 1.0425028 0.8825533 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 624.0564325473 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 = 624.0400895849 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.35D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994590 -0.100898 -0.017380 -0.017586 Ang= -11.93 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) = -537.181333236 A.U. after 18 cycles NFock= 18 Conv=0.49D-08 -V/T= 2.0049 = 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 0.000996743 -0.000451719 -0.004825410 2 6 0.002954553 -0.001219930 -0.001235103 3 1 0.000959412 -0.004753334 0.000947640 4 1 0.004945406 0.001315133 0.001009700 5 6 -0.000536736 0.001570533 0.001610258 6 6 0.000599999 -0.002019475 -0.000719419 7 1 0.000204594 -0.004451705 0.000274681 8 1 -0.000282111 0.000098616 -0.004073177 9 6 -0.000059211 -0.002103615 0.000330554 10 1 -0.000960865 0.001344193 0.004364971 11 6 -0.002902204 -0.001320529 0.000379210 12 1 -0.000250064 -0.004806673 0.001344095 13 1 -0.000772188 -0.000445158 -0.005026193 14 1 -0.005310808 0.001071365 0.000917226 15 6 -0.001109323 -0.000664259 0.002136644 16 1 -0.000379010 -0.004303260 0.002853181 17 1 -0.002718068 0.003807786 0.002472202 18 1 0.003678552 0.001915575 0.002718655 19 8 0.003618182 0.000298411 0.016557281 20 8 0.001880647 0.006772523 -0.023069483 21 8 -0.009962641 -0.004999415 -0.010377165 22 8 -0.003620170 0.008236443 0.013877456 23 1 0.009025311 0.005108492 -0.002467803 ------------------------------------------------------------------- Cartesian Forces: Max 0.023069483 RMS 0.005144693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023869828 RMS 0.004865639 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.38D-03 DEPred=-3.62D-03 R=-9.34D-01 Trust test=-9.34D-01 RLast= 5.83D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76154. Iteration 1 RMS(Cart)= 0.13159725 RMS(Int)= 0.00488727 Iteration 2 RMS(Cart)= 0.00854745 RMS(Int)= 0.00004249 Iteration 3 RMS(Cart)= 0.00006692 RMS(Int)= 0.00000455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04237 0.00480 0.00994 0.00000 0.00994 2.05230 R2 2.04520 0.00479 0.01072 0.00000 0.01072 2.05592 R3 2.04490 0.00507 0.01043 0.00000 0.01043 2.05533 R4 2.84092 0.01181 0.01954 0.00000 0.01954 2.86045 R5 2.85391 0.01409 0.02076 0.00000 0.02076 2.87467 R6 2.83961 0.01017 0.01749 0.00000 0.01749 2.85711 R7 2.77904 0.00888 0.03084 0.00000 0.03084 2.80988 R8 2.05195 0.00443 0.01041 0.00000 0.01041 2.06236 R9 2.05158 0.00404 0.00929 0.00000 0.00929 2.06086 R10 2.86113 0.01486 0.01972 0.00000 0.01972 2.88085 R11 2.05109 0.00444 0.00851 0.00000 0.00851 2.05960 R12 2.84450 0.01081 0.01967 0.00000 0.01967 2.86416 R13 2.66948 0.00821 0.01891 0.00000 0.01891 2.68839 R14 2.04460 0.00491 0.01107 0.00000 0.01107 2.05567 R15 2.04674 0.00502 0.01045 0.00000 0.01045 2.05719 R16 2.04106 0.00536 0.01098 0.00000 0.01098 2.05203 R17 2.04563 0.00502 0.01088 0.00000 0.01088 2.05651 R18 2.04178 0.00510 0.01055 0.00000 0.01055 2.05234 R19 2.04451 0.00478 0.01047 0.00000 0.01047 2.05499 R20 2.41520 0.02387 0.03714 0.00000 0.03714 2.45234 R21 2.63788 0.01831 0.04635 0.00000 0.04635 2.68423 R22 1.80045 0.01001 0.01977 0.00000 0.01977 1.82023 A1 1.90273 -0.00117 -0.00243 0.00000 -0.00242 1.90030 A2 1.90621 -0.00129 -0.00391 0.00000 -0.00391 1.90229 A3 1.93069 0.00121 0.00444 0.00000 0.00444 1.93514 A4 1.89785 -0.00125 -0.00331 0.00000 -0.00331 1.89454 A5 1.90228 0.00122 0.00334 0.00000 0.00335 1.90563 A6 1.92366 0.00122 0.00166 0.00000 0.00167 1.92532 A7 1.92365 -0.00008 0.00514 0.00000 0.00515 1.92881 A8 1.94462 0.00132 0.00648 0.00000 0.00649 1.95111 A9 1.88255 -0.00244 -0.00471 0.00000 -0.00472 1.87783 A10 1.99287 -0.00150 0.00283 0.00000 0.00285 1.99572 A11 1.90491 0.00267 -0.00429 0.00000 -0.00430 1.90062 A12 1.80861 0.00000 -0.00718 0.00000 -0.00719 1.80142 A13 1.84539 -0.00222 0.00654 0.00000 0.00654 1.85193 A14 1.88889 -0.00393 -0.00643 0.00000 -0.00643 1.88245 A15 2.08814 0.01069 -0.00002 0.00000 -0.00002 2.08812 A16 1.86375 0.00121 -0.00041 0.00000 -0.00042 1.86334 A17 1.87264 -0.00461 -0.00385 0.00000 -0.00385 1.86879 A18 1.89330 -0.00186 0.00420 0.00000 0.00420 1.89750 A19 1.93779 0.00025 0.00249 0.00000 0.00251 1.94030 A20 1.90911 -0.00117 0.01065 0.00000 0.01066 1.91977 A21 1.97925 0.00447 -0.00321 0.00000 -0.00320 1.97605 A22 1.91353 0.00007 0.00179 0.00000 0.00180 1.91534 A23 1.89516 -0.00247 -0.01377 0.00000 -0.01377 1.88139 A24 1.82525 -0.00132 0.00185 0.00000 0.00185 1.82710 A25 1.92319 0.00090 0.00108 0.00000 0.00108 1.92427 A26 1.92162 0.00083 0.00537 0.00000 0.00537 1.92699 A27 1.92078 0.00124 0.00026 0.00000 0.00026 1.92104 A28 1.89384 -0.00080 -0.00130 0.00000 -0.00130 1.89254 A29 1.90415 -0.00106 -0.00240 0.00000 -0.00240 1.90175 A30 1.89981 -0.00117 -0.00317 0.00000 -0.00317 1.89665 A31 1.89857 0.00171 0.00502 0.00000 0.00502 1.90359 A32 1.94438 0.00026 -0.00095 0.00000 -0.00095 1.94343 A33 1.92282 0.00116 0.00213 0.00000 0.00213 1.92495 A34 1.89482 -0.00057 0.00086 0.00000 0.00086 1.89568 A35 1.89424 -0.00117 -0.00242 0.00000 -0.00242 1.89183 A36 1.90810 -0.00144 -0.00468 0.00000 -0.00468 1.90341 A37 1.96701 0.00817 0.00132 0.00000 0.00132 1.96833 A38 1.92418 -0.00046 -0.02241 0.00000 -0.02241 1.90177 A39 1.77036 0.00643 -0.00704 0.00000 -0.00704 1.76332 D1 0.91885 0.00099 -0.00078 0.00000 -0.00078 0.91807 D2 -3.13319 -0.00003 0.01222 0.00000 0.01221 -3.12098 D3 -1.15928 -0.00072 0.00432 0.00000 0.00431 -1.15496 D4 -1.17293 0.00092 -0.00266 0.00000 -0.00265 -1.17558 D5 1.05822 -0.00010 0.01034 0.00000 0.01034 1.06856 D6 3.03213 -0.00079 0.00244 0.00000 0.00244 3.03457 D7 3.02873 0.00097 -0.00167 0.00000 -0.00166 3.02707 D8 -1.02330 -0.00006 0.01133 0.00000 0.01132 -1.01198 D9 0.95061 -0.00075 0.00343 0.00000 0.00343 0.95403 D10 0.97305 -0.00119 -0.07336 0.00000 -0.07336 0.89969 D11 -1.01870 0.00030 -0.07310 0.00000 -0.07310 -1.09180 D12 3.08561 -0.00199 -0.07304 0.00000 -0.07304 3.01257 D13 -1.23125 -0.00172 -0.08878 0.00000 -0.08878 -1.32003 D14 3.06019 -0.00024 -0.08852 0.00000 -0.08852 2.97167 D15 0.88132 -0.00253 -0.08846 0.00000 -0.08846 0.79286 D16 3.03749 -0.00259 -0.07867 0.00000 -0.07867 2.95881 D17 1.04574 -0.00111 -0.07841 0.00000 -0.07841 0.96733 D18 -1.13313 -0.00340 -0.07835 0.00000 -0.07835 -1.21148 D19 -1.18086 -0.00070 -0.00724 0.00000 -0.00724 -1.18810 D20 3.01427 -0.00126 -0.01097 0.00000 -0.01096 3.00330 D21 0.89349 -0.00040 -0.00586 0.00000 -0.00585 0.88764 D22 1.01245 -0.00091 0.00764 0.00000 0.00764 1.02009 D23 -1.07560 -0.00147 0.00392 0.00000 0.00392 -1.07168 D24 3.08681 -0.00062 0.00903 0.00000 0.00903 3.09584 D25 3.08248 0.00154 -0.00070 0.00000 -0.00070 3.08177 D26 0.99442 0.00099 -0.00443 0.00000 -0.00443 0.98999 D27 -1.12635 0.00184 0.00068 0.00000 0.00068 -1.12567 D28 1.02692 -0.00057 -0.03663 0.00000 -0.03663 0.99030 D29 -1.06309 -0.00058 -0.03764 0.00000 -0.03764 -1.10074 D30 3.09030 -0.00016 -0.03485 0.00000 -0.03485 3.05545 D31 -0.82888 -0.00074 -0.09003 0.00000 -0.09003 -0.91891 D32 -2.94293 -0.00021 -0.10111 0.00000 -0.10110 -3.04404 D33 1.31047 -0.00052 -0.10848 0.00000 -0.10848 1.20198 D34 1.27005 -0.00018 -0.08449 0.00000 -0.08450 1.18555 D35 -0.84400 0.00034 -0.09557 0.00000 -0.09557 -0.93957 D36 -2.87379 0.00004 -0.10295 0.00000 -0.10295 -2.97673 D37 -3.00564 -0.00207 -0.08487 0.00000 -0.08488 -3.09052 D38 1.16349 -0.00155 -0.09595 0.00000 -0.09594 1.06754 D39 -0.86630 -0.00185 -0.10333 0.00000 -0.10333 -0.96962 D40 1.02670 -0.00133 0.00721 0.00000 0.00721 1.03391 D41 -1.06165 -0.00143 0.00472 0.00000 0.00472 -1.05693 D42 3.12730 -0.00129 0.00508 0.00000 0.00508 3.13238 D43 -1.10199 -0.00094 -0.00402 0.00000 -0.00402 -1.10601 D44 3.09284 -0.00104 -0.00651 0.00000 -0.00650 3.08634 D45 0.99861 -0.00089 -0.00614 0.00000 -0.00614 0.99247 D46 -3.13112 0.00259 0.01014 0.00000 0.01013 -3.12098 D47 1.06371 0.00249 0.00765 0.00000 0.00765 1.07136 D48 -1.03052 0.00263 0.00801 0.00000 0.00801 -1.02251 D49 -1.53429 -0.00372 -0.00991 0.00000 -0.00990 -1.54419 D50 0.62848 -0.00213 -0.01899 0.00000 -0.01900 0.60948 D51 2.67030 -0.00387 -0.02232 0.00000 -0.02232 2.64798 D52 1.85012 -0.00137 -0.19715 0.00000 -0.19715 1.65297 Item Value Threshold Converged? Maximum Force 0.023870 0.000450 NO RMS Force 0.004866 0.000300 NO Maximum Displacement 0.711880 0.001800 NO RMS Displacement 0.134719 0.001200 NO Predicted change in Energy=-9.042865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.331475 -1.227370 -1.359420 2 6 0 2.344354 -1.156856 -0.275756 3 1 0 2.331327 -2.161089 0.142545 4 1 0 3.262448 -0.664063 0.036020 5 6 0 1.139757 -0.391960 0.229342 6 6 0 -0.142611 -0.982692 -0.336919 7 1 0 -0.100800 -2.053114 -0.128343 8 1 0 -0.111342 -0.872136 -1.421411 9 6 0 -1.490871 -0.480753 0.167355 10 1 0 -1.545767 -0.525377 1.254948 11 6 0 -2.609792 -1.306083 -0.436003 12 1 0 -2.490969 -2.353900 -0.168981 13 1 0 -2.599145 -1.224106 -1.521479 14 1 0 -3.570275 -0.955496 -0.070332 15 6 0 1.151858 -0.256588 1.735136 16 1 0 0.998659 -1.237201 2.181490 17 1 0 0.364270 0.407590 2.078758 18 1 0 2.112047 0.127347 2.071565 19 8 0 1.270723 1.013093 -0.239299 20 8 0 1.383025 1.104156 -1.528941 21 8 0 -1.775220 0.855974 -0.227858 22 8 0 -1.248342 1.746913 0.744901 23 1 0 -0.391562 1.956593 0.357913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086032 0.000000 3 H 1.768539 1.087947 0.000000 4 H 1.769542 1.087633 1.766188 0.000000 5 C 2.154592 1.513686 2.134757 2.148774 0.000000 6 C 2.688211 2.493807 2.781883 3.440209 1.521212 7 H 2.848397 2.608408 2.449547 3.642515 2.103891 8 H 2.469289 2.724708 3.173955 3.681013 2.126218 9 C 4.183158 3.919492 4.175325 4.758665 2.632856 10 H 4.728712 4.227867 4.352567 4.962252 2.877795 11 C 5.027426 4.958983 5.047812 5.926061 3.916302 12 H 5.093347 4.982436 4.836193 5.999948 4.146088 13 H 4.933283 5.098483 5.287387 6.090790 4.211559 14 H 6.047009 5.921620 6.027244 6.839762 4.753081 15 C 3.451115 2.505238 2.748566 2.740004 1.511915 16 H 3.783456 2.802751 2.605162 3.171162 2.131953 17 H 4.285331 3.451372 3.770456 3.704141 2.158935 18 H 3.695276 2.685715 3.001023 2.468440 2.146814 19 O 2.720210 2.421300 3.368399 2.618324 1.486926 20 O 2.522758 2.758043 3.788795 3.017935 2.321444 21 O 4.741908 4.585267 5.109167 5.268609 3.203664 22 O 5.107799 4.730865 5.333791 5.163578 3.247090 23 H 4.527889 4.192892 4.941235 4.508131 2.806629 6 7 8 9 10 6 C 0.000000 7 H 1.091355 0.000000 8 H 1.090561 1.751241 0.000000 9 C 1.524480 2.119447 2.140200 0.000000 10 H 2.170719 2.517022 3.056257 1.089892 0.000000 11 C 2.490257 2.635858 2.720586 1.515650 2.144986 12 H 2.724555 2.409363 3.070314 2.149883 2.502894 13 H 2.737886 2.978222 2.514569 2.152441 3.050635 14 H 3.438122 3.639421 3.714374 2.146112 2.457642 15 C 2.548782 2.875624 3.455193 3.080943 2.753181 16 H 2.776627 2.685117 3.787647 3.290397 2.799870 17 H 2.832897 3.338061 3.757005 2.807875 2.279765 18 H 3.480871 3.806665 4.259496 4.120294 3.804275 19 O 2.447488 3.360805 2.619461 3.165966 3.540095 20 O 2.846650 3.759224 2.480005 3.694406 4.356976 21 O 2.461300 3.358032 2.679444 1.422634 2.039484 22 O 3.137469 4.064432 3.584005 2.314060 2.347746 23 H 3.030538 4.049536 3.353539 2.680569 2.880458 11 12 13 14 15 11 C 0.000000 12 H 1.087815 0.000000 13 H 1.088619 1.765613 0.000000 14 H 1.085888 1.769228 1.766656 0.000000 15 C 4.468254 4.614604 5.060796 5.103599 0.000000 16 H 4.458355 4.353072 5.162978 5.101491 1.088257 17 H 4.255084 4.564049 4.940239 4.685854 1.086050 18 H 5.535195 5.688971 6.077147 6.168391 1.087452 19 O 4.525004 5.048952 4.650260 5.228685 2.350449 20 O 4.790236 5.368005 4.612866 5.559216 3.543905 21 O 2.326871 3.289234 2.584384 2.555085 3.695799 22 O 3.545259 4.381321 3.973424 3.654995 3.279564 23 H 4.024414 4.823431 4.303764 4.332190 3.029366 16 17 18 19 20 16 H 0.000000 17 H 1.765882 0.000000 18 H 1.764570 1.770117 0.000000 19 O 3.316332 2.561578 2.613898 0.000000 20 O 4.404201 3.812946 3.801220 1.297721 0.000000 21 O 4.228563 3.177883 4.574832 3.050013 3.424751 22 O 4.002216 2.484648 3.959197 2.802289 3.536607 23 H 3.931726 2.435570 3.542711 2.002509 2.726908 21 22 23 21 O 0.000000 22 O 1.420434 0.000000 23 H 1.862525 0.963223 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 2.342665 -1.241066 -1.321529 2 6 0 2.348899 -1.150058 -0.239335 3 1 0 2.335818 -2.146239 0.197795 4 1 0 3.263911 -0.649126 0.068503 5 6 0 1.139447 -0.378827 0.244062 6 6 0 -0.138074 -0.983416 -0.318518 7 1 0 -0.094903 -2.049597 -0.089496 8 1 0 -0.100596 -0.893290 -1.404702 9 6 0 -1.490540 -0.475476 0.168175 10 1 0 -1.551822 -0.499684 1.256074 11 6 0 -2.603824 -1.314906 -0.426090 12 1 0 -2.484047 -2.357185 -0.138604 13 1 0 -2.586892 -1.253424 -1.512840 14 1 0 -3.567324 -0.959920 -0.072812 15 6 0 1.142223 -0.215000 1.747073 16 1 0 0.988748 -1.187391 2.210973 17 1 0 0.350981 0.453543 2.073401 18 1 0 2.099447 0.177668 2.081867 19 8 0 1.269788 1.017450 -0.250277 20 8 0 1.389571 1.084417 -1.540722 21 8 0 -1.775776 0.852817 -0.253920 22 8 0 -1.256890 1.763314 0.704925 23 1 0 -0.398326 1.967828 0.319126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7691961 1.0013364 0.8882829 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 619.5291982849 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 = 619.5126280174 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999478 -0.031842 -0.004517 -0.003129 Ang= -3.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997418 0.069178 0.012656 0.014571 Ang= 8.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -537.185338912 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000281446 -0.000325388 -0.001100019 2 6 0.001302210 -0.000645536 -0.000022737 3 1 0.000357271 -0.000979765 0.000227044 4 1 0.001336869 0.000197059 0.000121237 5 6 0.000191432 0.002198830 0.000642782 6 6 -0.000109866 -0.001494616 0.000179174 7 1 0.000148022 -0.000942860 -0.000146471 8 1 -0.000210904 -0.000187691 -0.000906290 9 6 -0.002287128 -0.000300171 -0.002325586 10 1 -0.000245621 -0.000116397 0.001032841 11 6 -0.000721780 -0.001091453 0.000535366 12 1 -0.000295189 -0.001232213 0.000036955 13 1 -0.000219928 -0.000018143 -0.001189044 14 1 -0.001355126 0.000104794 0.000144192 15 6 0.000230517 -0.000665099 0.001489428 16 1 -0.000141897 -0.000761572 0.000960602 17 1 -0.000209587 0.000338196 0.000965441 18 1 0.000932496 0.000339665 0.000772803 19 8 0.000144919 -0.001419388 -0.000726655 20 8 0.000564830 0.002617851 -0.002170638 21 8 -0.000433117 0.000373542 0.002192168 22 8 -0.002061997 0.000959271 -0.000982284 23 1 0.002802129 0.003051083 0.000269692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051083 RMS 0.001106966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008702713 RMS 0.001675069 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00260 0.00357 0.00380 0.00402 Eigenvalues --- 0.00415 0.01068 0.02728 0.02836 0.03891 Eigenvalues --- 0.04380 0.04641 0.05391 0.05599 0.05649 Eigenvalues --- 0.05661 0.05717 0.05784 0.05850 0.06082 Eigenvalues --- 0.06770 0.07275 0.09414 0.13438 0.15278 Eigenvalues --- 0.15936 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16124 Eigenvalues --- 0.16682 0.16916 0.19532 0.22055 0.24511 Eigenvalues --- 0.28414 0.28803 0.29168 0.29401 0.29871 Eigenvalues --- 0.30717 0.32534 0.33847 0.34013 0.34116 Eigenvalues --- 0.34127 0.34144 0.34168 0.34191 0.34227 Eigenvalues --- 0.34337 0.34429 0.34557 0.35145 0.36444 Eigenvalues --- 0.41547 0.51635 0.57946 RFO step: Lambda=-1.20045678D-03 EMin= 2.37455929D-03 Quartic linear search produced a step of 0.01017. Iteration 1 RMS(Cart)= 0.05590609 RMS(Int)= 0.00215249 Iteration 2 RMS(Cart)= 0.00251093 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00001199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05230 0.00111 -0.00003 0.00181 0.00178 2.05408 R2 2.05592 0.00099 -0.00003 0.00145 0.00142 2.05734 R3 2.05533 0.00125 -0.00003 0.00210 0.00207 2.05740 R4 2.86045 0.00375 -0.00006 0.00893 0.00887 2.86932 R5 2.87467 0.00499 -0.00007 0.01263 0.01256 2.88723 R6 2.85711 0.00411 -0.00006 0.00951 0.00946 2.86656 R7 2.80988 0.00211 -0.00010 0.00220 0.00210 2.81198 R8 2.06236 0.00090 -0.00003 0.00128 0.00125 2.06361 R9 2.06086 0.00088 -0.00003 0.00130 0.00127 2.06213 R10 2.88085 0.00473 -0.00006 0.01247 0.01241 2.89326 R11 2.05960 0.00105 -0.00003 0.00184 0.00182 2.06141 R12 2.86416 0.00332 -0.00006 0.00770 0.00764 2.87180 R13 2.68839 0.00365 -0.00006 0.00490 0.00484 2.69323 R14 2.05567 0.00116 -0.00004 0.00179 0.00176 2.05743 R15 2.05719 0.00118 -0.00003 0.00196 0.00192 2.05911 R16 2.05203 0.00128 -0.00003 0.00212 0.00209 2.05412 R17 2.05651 0.00110 -0.00003 0.00172 0.00169 2.05819 R18 2.05234 0.00067 -0.00003 0.00094 0.00091 2.05324 R19 2.05499 0.00118 -0.00003 0.00188 0.00185 2.05683 R20 2.45234 0.00239 -0.00012 0.00013 0.00001 2.45235 R21 2.68423 0.00230 -0.00015 0.00089 0.00074 2.68497 R22 1.82023 0.00305 -0.00006 0.00260 0.00253 1.82276 A1 1.90030 -0.00040 0.00001 -0.00209 -0.00208 1.89822 A2 1.90229 -0.00046 0.00001 -0.00177 -0.00176 1.90053 A3 1.93514 0.00035 -0.00001 0.00142 0.00141 1.93654 A4 1.89454 -0.00048 0.00001 -0.00222 -0.00222 1.89232 A5 1.90563 0.00037 -0.00001 0.00155 0.00154 1.90717 A6 1.92532 0.00059 -0.00001 0.00296 0.00295 1.92828 A7 1.92881 0.00022 -0.00002 -0.00198 -0.00201 1.92680 A8 1.95111 -0.00089 -0.00002 -0.00717 -0.00720 1.94391 A9 1.87783 -0.00015 0.00001 -0.00262 -0.00259 1.87524 A10 1.99572 0.00034 -0.00001 0.00065 0.00059 1.99632 A11 1.90062 0.00004 0.00001 0.00636 0.00636 1.90698 A12 1.80142 0.00045 0.00002 0.00556 0.00556 1.80698 A13 1.85193 -0.00149 -0.00002 -0.00670 -0.00671 1.84522 A14 1.88245 -0.00072 0.00002 0.00046 0.00044 1.88289 A15 2.08812 0.00391 0.00000 0.01730 0.01728 2.10540 A16 1.86334 0.00037 0.00000 -0.00526 -0.00529 1.85805 A17 1.86879 -0.00071 0.00001 -0.00373 -0.00370 1.86509 A18 1.89750 -0.00162 -0.00001 -0.00442 -0.00450 1.89300 A19 1.94030 -0.00006 -0.00001 -0.00104 -0.00108 1.93922 A20 1.91977 -0.00047 -0.00003 -0.00255 -0.00261 1.91717 A21 1.97605 0.00132 0.00001 0.01163 0.01163 1.98768 A22 1.91534 -0.00015 -0.00001 -0.00701 -0.00703 1.90831 A23 1.88139 -0.00025 0.00004 -0.00132 -0.00129 1.88009 A24 1.82710 -0.00043 -0.00001 -0.00009 -0.00010 1.82700 A25 1.92427 0.00059 0.00000 0.00303 0.00302 1.92729 A26 1.92699 0.00012 -0.00002 -0.00012 -0.00013 1.92686 A27 1.92104 0.00052 0.00000 0.00276 0.00276 1.92380 A28 1.89254 -0.00037 0.00000 -0.00173 -0.00172 1.89082 A29 1.90175 -0.00050 0.00001 -0.00187 -0.00187 1.89987 A30 1.89665 -0.00039 0.00001 -0.00224 -0.00223 1.89442 A31 1.90359 0.00054 -0.00002 0.00267 0.00265 1.90624 A32 1.94343 0.00096 0.00000 0.00425 0.00425 1.94768 A33 1.92495 0.00028 -0.00001 0.00109 0.00108 1.92604 A34 1.89568 -0.00069 0.00000 -0.00246 -0.00247 1.89321 A35 1.89183 -0.00050 0.00001 -0.00263 -0.00262 1.88921 A36 1.90341 -0.00064 0.00001 -0.00316 -0.00315 1.90027 A37 1.96833 0.00607 0.00000 0.01904 0.01904 1.98737 A38 1.90177 0.00870 0.00007 0.02631 0.02638 1.92815 A39 1.76332 0.00474 0.00002 0.02478 0.02481 1.78812 D1 0.91807 0.00000 0.00000 0.00006 0.00005 0.91812 D2 -3.12098 -0.00008 -0.00004 -0.00641 -0.00644 -3.12742 D3 -1.15496 -0.00008 -0.00001 -0.00493 -0.00494 -1.15990 D4 -1.17558 0.00004 0.00001 0.00076 0.00076 -1.17482 D5 1.06856 -0.00004 -0.00003 -0.00570 -0.00573 1.06282 D6 3.03457 -0.00004 -0.00001 -0.00422 -0.00423 3.03034 D7 3.02707 0.00005 0.00001 0.00073 0.00073 3.02780 D8 -1.01198 -0.00004 -0.00004 -0.00573 -0.00576 -1.01774 D9 0.95403 -0.00004 -0.00001 -0.00425 -0.00426 0.94977 D10 0.89969 -0.00042 0.00023 -0.04082 -0.04058 0.85911 D11 -1.09180 0.00021 0.00023 -0.03176 -0.03152 -1.12332 D12 3.01257 0.00004 0.00023 -0.03965 -0.03944 2.97313 D13 -1.32003 0.00034 0.00028 -0.02986 -0.02956 -1.34959 D14 2.97167 0.00097 0.00028 -0.02080 -0.02050 2.95117 D15 0.79286 0.00080 0.00028 -0.02869 -0.02842 0.76444 D16 2.95881 -0.00045 0.00025 -0.04133 -0.04107 2.91774 D17 0.96733 0.00018 0.00025 -0.03227 -0.03201 0.93532 D18 -1.21148 0.00000 0.00025 -0.04016 -0.03993 -1.25142 D19 -1.18810 -0.00001 0.00002 -0.00483 -0.00481 -1.19291 D20 3.00330 -0.00010 0.00003 -0.00615 -0.00613 2.99718 D21 0.88764 -0.00012 0.00002 -0.00575 -0.00574 0.88190 D22 1.02009 -0.00020 -0.00002 -0.01319 -0.01321 1.00688 D23 -1.07168 -0.00029 -0.00001 -0.01451 -0.01453 -1.08621 D24 3.09584 -0.00031 -0.00003 -0.01411 -0.01414 3.08170 D25 3.08177 0.00032 0.00000 -0.00162 -0.00161 3.08016 D26 0.98999 0.00023 0.00001 -0.00295 -0.00293 0.98707 D27 -1.12567 0.00020 0.00000 -0.00254 -0.00254 -1.12821 D28 0.99030 0.00019 0.00012 -0.02853 -0.02841 0.96188 D29 -1.10074 0.00000 0.00012 -0.02821 -0.02808 -1.12881 D30 3.05545 -0.00067 0.00011 -0.03513 -0.03503 3.02042 D31 -0.91891 0.00005 0.00029 -0.00395 -0.00367 -0.92258 D32 -3.04404 0.00060 0.00032 0.00734 0.00766 -3.03638 D33 1.20198 0.00063 0.00035 0.00190 0.00225 1.20423 D34 1.18555 0.00016 0.00027 -0.00410 -0.00384 1.18172 D35 -0.93957 0.00071 0.00030 0.00719 0.00749 -0.93208 D36 -2.97673 0.00073 0.00033 0.00175 0.00208 -2.97466 D37 -3.09052 -0.00058 0.00027 -0.01436 -0.01409 -3.10461 D38 1.06754 -0.00003 0.00031 -0.00307 -0.00276 1.06478 D39 -0.96962 -0.00001 0.00033 -0.00851 -0.00817 -0.97780 D40 1.03391 -0.00055 -0.00002 -0.00643 -0.00645 1.02746 D41 -1.05693 -0.00054 -0.00002 -0.00615 -0.00615 -1.06309 D42 3.13238 -0.00046 -0.00002 -0.00506 -0.00507 3.12732 D43 -1.10601 -0.00006 0.00001 0.00119 0.00119 -1.10482 D44 3.08634 -0.00006 0.00002 0.00147 0.00148 3.08782 D45 0.99247 0.00002 0.00002 0.00256 0.00257 0.99504 D46 -3.12098 0.00052 -0.00003 0.00600 0.00596 -3.11503 D47 1.07136 0.00052 -0.00002 0.00628 0.00625 1.07761 D48 -1.02251 0.00060 -0.00003 0.00737 0.00734 -1.01517 D49 -1.54419 -0.00057 0.00003 -0.04093 -0.04089 -1.58509 D50 0.60948 0.00005 0.00006 -0.03546 -0.03539 0.57409 D51 2.64798 -0.00045 0.00007 -0.04413 -0.04407 2.60391 D52 1.65297 0.00193 0.00063 0.12860 0.12923 1.78220 Item Value Threshold Converged? Maximum Force 0.008703 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.302875 0.001800 NO RMS Displacement 0.056944 0.001200 NO Predicted change in Energy=-6.243292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.339834 -1.283587 -1.355191 2 6 0 2.350942 -1.194011 -0.271970 3 1 0 2.316557 -2.191781 0.162236 4 1 0 3.281439 -0.718011 0.032868 5 6 0 1.158446 -0.392465 0.218901 6 6 0 -0.139332 -0.969818 -0.343936 7 1 0 -0.093689 -2.043674 -0.150942 8 1 0 -0.117125 -0.849356 -1.428273 9 6 0 -1.497013 -0.483518 0.170178 10 1 0 -1.552168 -0.550230 1.257592 11 6 0 -2.609639 -1.318038 -0.442277 12 1 0 -2.477563 -2.369454 -0.192382 13 1 0 -2.604331 -1.220346 -1.527512 14 1 0 -3.575885 -0.987215 -0.070153 15 6 0 1.175161 -0.244629 1.728506 16 1 0 0.993840 -1.216287 2.185945 17 1 0 0.409163 0.445554 2.071204 18 1 0 2.147016 0.113471 2.063085 19 8 0 1.327385 1.002946 -0.269501 20 8 0 1.483878 1.094183 -1.554522 21 8 0 -1.806904 0.857854 -0.198435 22 8 0 -1.351976 1.764426 0.796510 23 1 0 -0.544788 2.116868 0.403301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086975 0.000000 3 H 1.768599 1.088698 0.000000 4 H 1.770086 1.088727 1.766277 0.000000 5 C 2.160449 1.518379 2.140554 2.155850 0.000000 6 C 2.695802 2.501381 2.789408 3.450661 1.527858 7 H 2.819571 2.590907 2.435017 3.630794 2.105022 8 H 2.496106 2.747213 3.202286 3.701679 2.132841 9 C 4.205741 3.937899 4.178702 4.786173 2.657467 10 H 4.744694 4.241259 4.342987 4.989174 2.907095 11 C 5.033078 4.965052 5.039471 5.940589 3.936027 12 H 5.073317 4.970157 4.810500 5.995341 4.159111 13 H 4.947571 5.111928 5.292833 6.109781 4.230111 14 H 6.060931 5.933866 6.018792 6.863379 4.780290 15 C 3.456166 2.507128 2.747251 2.745120 1.516919 16 H 3.788914 2.807769 2.607023 3.180744 2.138934 17 H 4.296231 3.456753 3.773307 3.709268 2.166732 18 H 3.697777 2.683948 2.992684 2.469830 2.152732 19 O 2.726171 2.423694 3.372113 2.621345 1.488036 20 O 2.534992 2.762710 3.799760 3.005840 2.336890 21 O 4.808252 4.637158 5.141332 5.331800 3.245115 22 O 5.248777 4.858559 5.432497 5.311702 3.359767 23 H 4.793374 4.450074 5.177825 4.776376 3.038382 6 7 8 9 10 6 C 0.000000 7 H 1.092015 0.000000 8 H 1.091234 1.748862 0.000000 9 C 1.531045 2.122858 2.143122 0.000000 10 H 2.176477 2.518234 3.059852 1.090853 0.000000 11 C 2.496666 2.634658 2.721116 1.519691 2.144138 12 H 2.729336 2.406388 3.067538 2.156313 2.503668 13 H 2.745877 2.979285 2.516679 2.156669 3.051705 14 H 3.447485 3.639824 3.718401 2.152482 2.459531 15 C 2.559064 2.894628 3.464239 3.102575 2.784507 16 H 2.783006 2.707089 3.798875 3.287037 2.790632 17 H 2.852547 3.374470 3.768303 2.847908 2.345287 18 H 3.492084 3.817846 4.271176 4.149510 3.843602 19 O 2.459390 3.363838 2.619234 3.221819 3.610567 20 O 2.891441 3.782183 2.521209 3.788066 4.453050 21 O 2.478377 3.369900 2.698596 1.425197 2.041471 22 O 3.201127 4.120992 3.647790 2.338072 2.368608 23 H 3.201622 4.221467 3.512270 2.779044 2.976246 11 12 13 14 15 11 C 0.000000 12 H 1.088745 0.000000 13 H 1.089637 1.766096 0.000000 14 H 1.086992 1.769699 1.766964 0.000000 15 C 4.493241 4.641884 5.083133 5.134106 0.000000 16 H 4.461273 4.363126 5.170746 5.101454 1.089149 17 H 4.305927 4.623990 4.980676 4.745402 1.086530 18 H 5.563436 5.713035 6.103011 6.205949 1.088430 19 O 4.573508 5.084945 4.688711 5.295520 2.360434 20 O 4.879834 5.435552 4.698003 5.668930 3.558932 21 O 2.332027 3.296261 2.592537 2.559302 3.717699 22 O 3.552168 4.397024 3.984763 3.642582 3.360259 23 H 4.095997 4.921132 4.371127 4.364291 3.207968 16 17 18 19 20 16 H 0.000000 17 H 1.765425 0.000000 18 H 1.764417 1.769315 0.000000 19 O 3.326479 2.575406 2.627531 0.000000 20 O 4.423743 3.836876 3.806392 1.297725 0.000000 21 O 4.222735 3.198782 4.615415 3.138450 3.567081 22 O 4.039558 2.542810 4.070971 2.982484 3.744148 23 H 4.081068 2.546608 3.743566 2.280025 2.999073 21 22 23 21 O 0.000000 22 O 1.420827 0.000000 23 H 1.881526 0.964563 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 2.387583 -1.307173 -1.228341 2 6 0 2.370639 -1.159309 -0.151603 3 1 0 2.341239 -2.132730 0.335069 4 1 0 3.285777 -0.651868 0.148985 5 6 0 1.154006 -0.352905 0.266718 6 6 0 -0.120321 -0.981649 -0.294638 7 1 0 -0.062602 -2.042645 -0.042737 8 1 0 -0.073344 -0.919303 -1.383076 9 6 0 -1.497697 -0.491546 0.160043 10 1 0 -1.578527 -0.500622 1.247860 11 6 0 -2.581696 -1.376571 -0.432525 12 1 0 -2.439333 -2.410634 -0.122988 13 1 0 -2.551232 -1.337293 -1.521027 14 1 0 -3.561873 -1.042681 -0.101883 15 6 0 1.131266 -0.123854 1.766071 16 1 0 0.954010 -1.072451 2.271037 17 1 0 0.346340 0.570644 2.052624 18 1 0 2.088861 0.268177 2.103715 19 8 0 1.313000 1.016896 -0.292402 20 8 0 1.499601 1.041555 -1.576405 21 8 0 -1.819428 0.822608 -0.287925 22 8 0 -1.403383 1.788961 0.666966 23 1 0 -0.592395 2.133414 0.274497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7426878 0.9671270 0.8606488 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.5373706363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.5209577982 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.017240 0.009312 -0.006687 Ang= 2.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -537.185067180 A.U. after 17 cycles NFock= 17 Conv=0.53D-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 0.000083025 -0.000068591 -0.000546851 2 6 0.000046363 -0.000717610 -0.000154838 3 1 0.000150016 -0.000560442 0.000191833 4 1 0.000338547 0.000305230 0.000039399 5 6 0.000127354 0.001612562 -0.000786627 6 6 0.000014221 0.000314144 0.000181968 7 1 -0.000460200 -0.000541165 -0.000080803 8 1 0.000359386 0.000142864 -0.000676039 9 6 0.000645190 0.000245142 0.001055458 10 1 0.000416867 0.000246920 0.000682522 11 6 -0.000177747 0.000016512 0.000007763 12 1 0.000117017 -0.000436093 0.000097859 13 1 -0.000123582 -0.000006401 -0.000576568 14 1 -0.000457717 0.000173395 0.000153957 15 6 -0.000017175 0.000299276 -0.000494664 16 1 -0.000211143 -0.000444218 0.000209431 17 1 -0.000696693 0.000453576 0.000142902 18 1 0.000463228 0.000167310 0.000190030 19 8 -0.002257359 0.000999315 0.002574364 20 8 -0.000675494 -0.000606957 0.000024506 21 8 0.000238128 0.001007499 -0.001806243 22 8 0.001102917 -0.001478951 0.001083584 23 1 0.000974852 -0.001123316 -0.001512943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574364 RMS 0.000738562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008585288 RMS 0.001638550 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.72D-04 DEPred=-6.24D-04 R=-4.35D-01 Trust test=-4.35D-01 RLast= 1.99D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62255. Iteration 1 RMS(Cart)= 0.03560763 RMS(Int)= 0.00082831 Iteration 2 RMS(Cart)= 0.00088855 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 0.00055 -0.00111 0.00000 -0.00111 2.05298 R2 2.05734 0.00059 -0.00088 0.00000 -0.00088 2.05646 R3 2.05740 0.00043 -0.00129 0.00000 -0.00129 2.05611 R4 2.86932 0.00119 -0.00552 0.00000 -0.00552 2.86380 R5 2.88723 -0.00119 -0.00782 0.00000 -0.00782 2.87941 R6 2.86656 0.00009 -0.00589 0.00000 -0.00589 2.86067 R7 2.81198 -0.00082 -0.00131 0.00000 -0.00131 2.81067 R8 2.06361 0.00050 -0.00078 0.00000 -0.00078 2.06283 R9 2.06213 0.00069 -0.00079 0.00000 -0.00079 2.06134 R10 2.89326 -0.00313 -0.00772 0.00000 -0.00772 2.88553 R11 2.06141 0.00064 -0.00113 0.00000 -0.00113 2.06028 R12 2.87180 0.00074 -0.00475 0.00000 -0.00475 2.86705 R13 2.69323 -0.00143 -0.00302 0.00000 -0.00302 2.69022 R14 2.05743 0.00046 -0.00109 0.00000 -0.00109 2.05634 R15 2.05911 0.00057 -0.00120 0.00000 -0.00120 2.05792 R16 2.05412 0.00051 -0.00130 0.00000 -0.00130 2.05282 R17 2.05819 0.00052 -0.00105 0.00000 -0.00105 2.05714 R18 2.05324 0.00082 -0.00056 0.00000 -0.00056 2.05268 R19 2.05683 0.00053 -0.00115 0.00000 -0.00115 2.05568 R20 2.45235 -0.00015 0.00000 0.00000 0.00000 2.45234 R21 2.68497 -0.00130 -0.00046 0.00000 -0.00046 2.68451 R22 1.82276 0.00102 -0.00158 0.00000 -0.00158 1.82118 A1 1.89822 -0.00011 0.00130 0.00000 0.00130 1.89952 A2 1.90053 -0.00005 0.00110 0.00000 0.00110 1.90163 A3 1.93654 0.00010 -0.00088 0.00000 -0.00088 1.93567 A4 1.89232 -0.00003 0.00138 0.00000 0.00138 1.89370 A5 1.90717 0.00027 -0.00096 0.00000 -0.00096 1.90621 A6 1.92828 -0.00017 -0.00184 0.00000 -0.00184 1.92644 A7 1.92680 0.00017 0.00125 0.00000 0.00125 1.92805 A8 1.94391 0.00006 0.00448 0.00000 0.00448 1.94839 A9 1.87524 0.00151 0.00161 0.00000 0.00161 1.87685 A10 1.99632 0.00014 -0.00037 0.00000 -0.00036 1.99596 A11 1.90698 -0.00114 -0.00396 0.00000 -0.00396 1.90302 A12 1.80698 -0.00073 -0.00346 0.00000 -0.00346 1.80352 A13 1.84522 0.00278 0.00418 0.00000 0.00417 1.84939 A14 1.88289 0.00256 -0.00027 0.00000 -0.00027 1.88263 A15 2.10540 -0.00859 -0.01076 0.00000 -0.01076 2.09465 A16 1.85805 -0.00117 0.00329 0.00000 0.00330 1.86135 A17 1.86509 0.00290 0.00230 0.00000 0.00230 1.86739 A18 1.89300 0.00213 0.00280 0.00000 0.00282 1.89582 A19 1.93922 -0.00049 0.00067 0.00000 0.00068 1.93990 A20 1.91717 0.00376 0.00162 0.00000 0.00163 1.91880 A21 1.98768 -0.00534 -0.00724 0.00000 -0.00724 1.98044 A22 1.90831 -0.00094 0.00438 0.00000 0.00438 1.91269 A23 1.88009 0.00145 0.00081 0.00000 0.00081 1.88090 A24 1.82700 0.00172 0.00006 0.00000 0.00007 1.82707 A25 1.92729 -0.00010 -0.00188 0.00000 -0.00188 1.92541 A26 1.92686 0.00021 0.00008 0.00000 0.00008 1.92694 A27 1.92380 -0.00002 -0.00172 0.00000 -0.00172 1.92208 A28 1.89082 -0.00005 0.00107 0.00000 0.00107 1.89189 A29 1.89987 0.00005 0.00117 0.00000 0.00117 1.90104 A30 1.89442 -0.00009 0.00139 0.00000 0.00139 1.89581 A31 1.90624 0.00000 -0.00165 0.00000 -0.00165 1.90459 A32 1.94768 -0.00023 -0.00265 0.00000 -0.00265 1.94503 A33 1.92604 0.00012 -0.00068 0.00000 -0.00067 1.92536 A34 1.89321 0.00001 0.00154 0.00000 0.00154 1.89475 A35 1.88921 0.00002 0.00163 0.00000 0.00163 1.89084 A36 1.90027 0.00009 0.00196 0.00000 0.00196 1.90223 A37 1.98737 -0.00159 -0.01185 0.00000 -0.01185 1.97551 A38 1.92815 -0.00630 -0.01642 0.00000 -0.01642 1.91173 A39 1.78812 -0.00315 -0.01544 0.00000 -0.01544 1.77268 D1 0.91812 -0.00021 -0.00003 0.00000 -0.00003 0.91809 D2 -3.12742 0.00015 0.00401 0.00000 0.00401 -3.12341 D3 -1.15990 0.00016 0.00308 0.00000 0.00307 -1.15683 D4 -1.17482 -0.00030 -0.00048 0.00000 -0.00047 -1.17529 D5 1.06282 0.00006 0.00357 0.00000 0.00357 1.06639 D6 3.03034 0.00007 0.00263 0.00000 0.00263 3.03297 D7 3.02780 -0.00032 -0.00046 0.00000 -0.00045 3.02735 D8 -1.01774 0.00004 0.00359 0.00000 0.00359 -1.01416 D9 0.94977 0.00005 0.00265 0.00000 0.00265 0.95242 D10 0.85911 0.00069 0.02526 0.00000 0.02526 0.88437 D11 -1.12332 -0.00043 0.01962 0.00000 0.01962 -1.10370 D12 2.97313 0.00110 0.02456 0.00000 0.02456 2.99769 D13 -1.34959 0.00036 0.01840 0.00000 0.01840 -1.33119 D14 2.95117 -0.00076 0.01276 0.00000 0.01276 2.96393 D15 0.76444 0.00077 0.01770 0.00000 0.01770 0.78214 D16 2.91774 0.00195 0.02557 0.00000 0.02557 2.94331 D17 0.93532 0.00082 0.01993 0.00000 0.01992 0.95524 D18 -1.25142 0.00236 0.02486 0.00000 0.02487 -1.22655 D19 -1.19291 0.00025 0.00300 0.00000 0.00300 -1.18992 D20 2.99718 0.00039 0.00382 0.00000 0.00382 3.00099 D21 0.88190 0.00035 0.00357 0.00000 0.00357 0.88547 D22 1.00688 0.00065 0.00822 0.00000 0.00822 1.01511 D23 -1.08621 0.00078 0.00904 0.00000 0.00905 -1.07717 D24 3.08170 0.00074 0.00880 0.00000 0.00880 3.09050 D25 3.08016 -0.00114 0.00100 0.00000 0.00100 3.08116 D26 0.98707 -0.00100 0.00182 0.00000 0.00182 0.98889 D27 -1.12821 -0.00104 0.00158 0.00000 0.00158 -1.12663 D28 0.96188 0.00048 0.01769 0.00000 0.01769 0.97957 D29 -1.12881 0.00004 0.01748 0.00000 0.01748 -1.11134 D30 3.02042 0.00086 0.02181 0.00000 0.02181 3.04223 D31 -0.92258 0.00072 0.00228 0.00000 0.00228 -0.92030 D32 -3.03638 -0.00029 -0.00477 0.00000 -0.00477 -3.04114 D33 1.20423 -0.00165 -0.00140 0.00000 -0.00140 1.20283 D34 1.18172 0.00098 0.00239 0.00000 0.00239 1.18411 D35 -0.93208 -0.00004 -0.00466 0.00000 -0.00466 -0.93674 D36 -2.97466 -0.00140 -0.00129 0.00000 -0.00129 -2.97595 D37 -3.10461 0.00211 0.00877 0.00000 0.00877 -3.09584 D38 1.06478 0.00109 0.00172 0.00000 0.00172 1.06650 D39 -0.97780 -0.00027 0.00509 0.00000 0.00509 -0.97271 D40 1.02746 0.00150 0.00401 0.00000 0.00401 1.03147 D41 -1.06309 0.00149 0.00383 0.00000 0.00383 -1.05926 D42 3.12732 0.00148 0.00315 0.00000 0.00315 3.13047 D43 -1.10482 0.00031 -0.00074 0.00000 -0.00074 -1.10556 D44 3.08782 0.00030 -0.00092 0.00000 -0.00092 3.08690 D45 0.99504 0.00029 -0.00160 0.00000 -0.00160 0.99344 D46 -3.11503 -0.00181 -0.00371 0.00000 -0.00371 -3.11873 D47 1.07761 -0.00182 -0.00389 0.00000 -0.00389 1.07372 D48 -1.01517 -0.00183 -0.00457 0.00000 -0.00457 -1.01974 D49 -1.58509 0.00436 0.02546 0.00000 0.02546 -1.55963 D50 0.57409 0.00117 0.02203 0.00000 0.02203 0.59612 D51 2.60391 0.00159 0.02744 0.00000 0.02744 2.63135 D52 1.78220 -0.00123 -0.08045 0.00000 -0.08045 1.70174 Item Value Threshold Converged? Maximum Force 0.008585 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.185750 0.001800 NO RMS Displacement 0.035530 0.001200 NO Predicted change in Energy=-1.296885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.334780 -1.248493 -1.357895 2 6 0 2.346882 -1.170865 -0.274352 3 1 0 2.325812 -2.172769 0.149900 4 1 0 3.269665 -0.684332 0.034843 5 6 0 1.146688 -0.392182 0.225445 6 6 0 -0.141466 -0.977934 -0.339601 7 1 0 -0.098119 -2.049682 -0.136926 8 1 0 -0.113628 -0.863599 -1.424050 9 6 0 -1.493329 -0.481994 0.168446 10 1 0 -1.548330 -0.534982 1.256022 11 6 0 -2.609839 -1.310887 -0.438319 12 1 0 -2.485924 -2.360111 -0.177783 13 1 0 -2.601218 -1.222936 -1.523731 14 1 0 -3.572551 -0.967826 -0.070143 15 6 0 1.160452 -0.252187 1.732699 16 1 0 0.996645 -1.229565 2.183184 17 1 0 0.380881 0.421825 2.076027 18 1 0 2.125110 0.122066 2.068444 19 8 0 1.291962 1.009419 -0.250585 20 8 0 1.421009 1.100828 -1.538636 21 8 0 -1.787437 0.856586 -0.216709 22 8 0 -1.287635 1.753928 0.764632 23 1 0 -0.447163 2.018573 0.374321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086388 0.000000 3 H 1.768562 1.088231 0.000000 4 H 1.769748 1.088046 1.766222 0.000000 5 C 2.156803 1.515457 2.136945 2.151445 0.000000 6 C 2.691081 2.496669 2.784727 3.444158 1.523720 7 H 2.837545 2.601775 2.443943 3.638083 2.104320 8 H 2.479359 2.733190 3.184669 3.688791 2.128723 9 C 4.191855 3.926555 4.176709 4.769162 2.642159 10 H 4.734997 4.233092 4.349118 4.972591 2.888875 11 C 5.029788 4.961409 5.044749 5.931696 3.923786 12 H 5.086014 4.977916 4.826518 5.998354 4.151048 13 H 4.938849 5.103661 5.289504 6.098075 4.218598 14 H 6.052573 5.926434 6.024201 6.848891 4.763397 15 C 3.453033 2.505960 2.748081 2.741941 1.513804 16 H 3.785526 2.804652 2.605872 3.174786 2.134588 17 H 4.289464 3.453419 3.771557 3.706088 2.161879 18 H 3.696240 2.685060 2.997893 2.468971 2.149048 19 O 2.722457 2.422201 3.369801 2.619460 1.487345 20 O 2.527242 2.759755 3.792923 3.013332 2.327298 21 O 4.767214 4.605049 5.121544 5.292635 3.219318 22 O 5.161544 4.779499 5.371578 5.219836 3.289747 23 H 4.627472 4.289519 5.030617 4.608227 2.893831 6 7 8 9 10 6 C 0.000000 7 H 1.091604 0.000000 8 H 1.090815 1.750349 0.000000 9 C 1.526958 2.120733 2.141317 0.000000 10 H 2.172898 2.517486 3.057637 1.090255 0.000000 11 C 2.492683 2.635412 2.720809 1.517175 2.144673 12 H 2.726367 2.408246 3.069286 2.152310 2.503193 13 H 2.740907 2.978631 2.515386 2.154037 3.051046 14 H 3.441664 3.639582 3.715922 2.148516 2.458361 15 C 2.552670 2.882791 3.458637 3.089054 2.764904 16 H 2.779040 2.693327 3.791936 3.289073 2.796242 17 H 2.840322 3.351858 3.761302 2.822839 2.304288 18 H 3.485118 3.810892 4.263918 4.131341 3.819149 19 O 2.451982 3.362045 2.619333 3.187122 3.566833 20 O 2.863611 3.768057 2.495439 3.729989 4.393513 21 O 2.467749 3.362522 2.686697 1.423601 2.040237 22 O 3.161662 4.085977 3.608333 2.323165 2.355533 23 H 3.095511 4.115083 3.413546 2.718398 2.917294 11 12 13 14 15 11 C 0.000000 12 H 1.088166 0.000000 13 H 1.089003 1.765796 0.000000 14 H 1.086305 1.769407 1.766773 0.000000 15 C 4.477640 4.624861 5.069206 5.115046 0.000000 16 H 4.459329 4.356671 5.165838 5.101327 1.088594 17 H 4.274182 4.586654 4.955443 4.708163 1.086231 18 H 5.545895 5.698102 6.086948 6.182617 1.087821 19 O 4.543470 5.062752 4.664887 5.254098 2.354222 20 O 4.824396 5.393899 4.645257 5.601021 3.549673 21 O 2.328818 3.291890 2.587462 2.556676 3.704000 22 O 3.548014 4.387409 3.977917 3.650429 3.309801 23 H 4.052512 4.861506 4.330120 4.345593 3.096122 16 17 18 19 20 16 H 0.000000 17 H 1.765711 0.000000 18 H 1.764513 1.769815 0.000000 19 O 3.320165 2.566799 2.619051 0.000000 20 O 4.411662 3.822133 3.803257 1.297723 0.000000 21 O 4.226419 3.185476 4.590149 3.083376 3.478688 22 O 4.016398 2.505634 4.001216 2.870415 3.615015 23 H 3.988354 2.476098 3.617095 2.105577 2.826964 21 22 23 21 O 0.000000 22 O 1.420582 0.000000 23 H 1.869723 0.963729 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 2.359839 -1.267161 -1.286432 2 6 0 2.357215 -1.154403 -0.205915 3 1 0 2.337978 -2.142181 0.250342 4 1 0 3.272276 -0.650953 0.099120 5 6 0 1.144898 -0.369305 0.252909 6 6 0 -0.131420 -0.983044 -0.309282 7 1 0 -0.082839 -2.047300 -0.071374 8 1 0 -0.090261 -0.903664 -1.396426 9 6 0 -1.493417 -0.481446 0.165023 10 1 0 -1.562228 -0.499622 1.252953 11 6 0 -2.595777 -1.338206 -0.428766 12 1 0 -2.467559 -2.377450 -0.132729 13 1 0 -2.573626 -1.285377 -1.516261 14 1 0 -3.565714 -0.990903 -0.084293 15 6 0 1.137942 -0.180485 1.754874 16 1 0 0.975460 -1.144010 2.234723 17 1 0 0.349015 0.498206 2.066114 18 1 0 2.095352 0.211933 2.090626 19 8 0 1.286062 1.017238 -0.266482 20 8 0 1.431246 1.067900 -1.555063 21 8 0 -1.792309 0.841636 -0.267133 22 8 0 -1.311985 1.774138 0.690877 23 1 0 -0.468456 2.032536 0.302983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7586214 0.9883138 0.8777710 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.2146892304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.1981658980 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.006630 0.003570 -0.002464 Ang= 0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.010611 -0.005740 0.004225 Ang= -1.46 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) = -537.185555156 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000204707 -0.000225711 -0.000887974 2 6 0.000820167 -0.000690661 -0.000068389 3 1 0.000280175 -0.000825003 0.000214417 4 1 0.000956974 0.000234180 0.000091156 5 6 0.000118402 0.002071416 0.000059193 6 6 -0.000062720 -0.000771101 0.000200442 7 1 -0.000083411 -0.000794935 -0.000128246 8 1 0.000006990 -0.000061002 -0.000820554 9 6 -0.001107091 -0.000113657 -0.001063853 10 1 0.000005787 0.000017081 0.000896519 11 6 -0.000512807 -0.000663519 0.000332792 12 1 -0.000134543 -0.000928229 0.000057302 13 1 -0.000184730 -0.000013513 -0.000957976 14 1 -0.001016828 0.000126555 0.000147773 15 6 0.000120448 -0.000286276 0.000711244 16 1 -0.000170791 -0.000641077 0.000681099 17 1 -0.000374519 0.000385481 0.000663440 18 1 0.000755912 0.000272476 0.000551732 19 8 -0.001011928 -0.000405950 0.000613569 20 8 0.000071712 0.001383773 -0.001251216 21 8 -0.000149451 0.000569873 0.000773941 22 8 -0.000600716 -0.000025361 -0.000408689 23 1 0.002068260 0.001385159 -0.000407722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071416 RMS 0.000692274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149998 RMS 0.000915979 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 Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00261 0.00357 0.00380 0.00402 Eigenvalues --- 0.00516 0.01396 0.02696 0.03309 0.03865 Eigenvalues --- 0.04453 0.04716 0.05217 0.05591 0.05627 Eigenvalues --- 0.05646 0.05653 0.05777 0.05816 0.06247 Eigenvalues --- 0.06875 0.07833 0.09477 0.13409 0.14228 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16036 0.16578 Eigenvalues --- 0.16909 0.17417 0.20192 0.23449 0.26462 Eigenvalues --- 0.28417 0.28873 0.29382 0.29646 0.30084 Eigenvalues --- 0.31737 0.33846 0.34011 0.34106 0.34116 Eigenvalues --- 0.34139 0.34167 0.34199 0.34227 0.34329 Eigenvalues --- 0.34421 0.34500 0.34804 0.37217 0.39559 Eigenvalues --- 0.49504 0.52017 0.60022 RFO step: Lambda=-5.00617034D-04 EMin= 2.46178184D-03 Quartic linear search produced a step of 0.01328. Iteration 1 RMS(Cart)= 0.02603662 RMS(Int)= 0.00017461 Iteration 2 RMS(Cart)= 0.00039524 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05298 0.00090 0.00001 0.00201 0.00202 2.05500 R2 2.05646 0.00084 0.00001 0.00167 0.00167 2.05813 R3 2.05611 0.00094 0.00001 0.00219 0.00220 2.05831 R4 2.86380 0.00278 0.00004 0.00939 0.00943 2.87323 R5 2.87941 0.00250 0.00006 0.00983 0.00989 2.88931 R6 2.86067 0.00258 0.00005 0.00852 0.00856 2.86924 R7 2.81067 0.00103 0.00001 0.00116 0.00117 2.81184 R8 2.06283 0.00075 0.00001 0.00146 0.00147 2.06430 R9 2.06134 0.00081 0.00001 0.00166 0.00167 2.06301 R10 2.88553 0.00135 0.00006 0.00726 0.00732 2.89285 R11 2.06028 0.00089 0.00001 0.00215 0.00216 2.06244 R12 2.86705 0.00234 0.00004 0.00778 0.00782 2.87487 R13 2.69022 0.00155 0.00002 0.00197 0.00199 2.69221 R14 2.05634 0.00089 0.00001 0.00187 0.00188 2.05822 R15 2.05792 0.00095 0.00001 0.00216 0.00217 2.06009 R16 2.05282 0.00099 0.00001 0.00226 0.00227 2.05509 R17 2.05714 0.00088 0.00001 0.00191 0.00191 2.05906 R18 2.05268 0.00072 0.00000 0.00168 0.00169 2.05437 R19 2.05568 0.00093 0.00001 0.00202 0.00203 2.05771 R20 2.45234 0.00135 0.00000 -0.00056 -0.00056 2.45179 R21 2.68451 0.00081 0.00000 -0.00107 -0.00106 2.68345 R22 1.82118 0.00235 0.00001 0.00266 0.00267 1.82386 A1 1.89952 -0.00029 -0.00001 -0.00200 -0.00201 1.89750 A2 1.90163 -0.00030 -0.00001 -0.00197 -0.00198 1.89965 A3 1.93567 0.00025 0.00001 0.00146 0.00146 1.93713 A4 1.89370 -0.00031 -0.00001 -0.00212 -0.00213 1.89157 A5 1.90621 0.00034 0.00001 0.00201 0.00201 1.90822 A6 1.92644 0.00030 0.00001 0.00248 0.00249 1.92893 A7 1.92805 0.00022 -0.00001 0.00101 0.00100 1.92905 A8 1.94839 -0.00058 -0.00004 -0.00346 -0.00349 1.94490 A9 1.87685 0.00064 -0.00001 0.00253 0.00252 1.87937 A10 1.99596 0.00032 0.00000 -0.00130 -0.00130 1.99465 A11 1.90302 -0.00054 0.00003 0.00040 0.00043 1.90345 A12 1.80352 -0.00006 0.00003 0.00119 0.00122 1.80475 A13 1.84939 0.00039 -0.00003 0.00396 0.00391 1.85330 A14 1.88263 0.00083 0.00000 -0.00162 -0.00162 1.88100 A15 2.09465 -0.00177 0.00009 -0.00023 -0.00016 2.09449 A16 1.86135 -0.00035 -0.00003 -0.00212 -0.00213 1.85921 A17 1.86739 0.00104 -0.00002 0.00473 0.00470 1.87209 A18 1.89582 -0.00003 -0.00002 -0.00469 -0.00472 1.89110 A19 1.93990 -0.00028 -0.00001 -0.00409 -0.00412 1.93578 A20 1.91880 0.00159 -0.00001 0.00659 0.00658 1.92538 A21 1.98044 -0.00186 0.00006 -0.00457 -0.00456 1.97587 A22 1.91269 -0.00058 -0.00004 -0.00153 -0.00155 1.91114 A23 1.88090 0.00057 -0.00001 -0.00342 -0.00344 1.87746 A24 1.82707 0.00060 0.00000 0.00752 0.00752 1.83459 A25 1.92541 0.00032 0.00002 0.00271 0.00272 1.92813 A26 1.92694 0.00016 0.00000 0.00016 0.00016 1.92710 A27 1.92208 0.00031 0.00001 0.00267 0.00268 1.92476 A28 1.89189 -0.00024 -0.00001 -0.00170 -0.00171 1.89018 A29 1.90104 -0.00029 -0.00001 -0.00172 -0.00173 1.89931 A30 1.89581 -0.00028 -0.00001 -0.00229 -0.00230 1.89350 A31 1.90459 0.00034 0.00001 0.00294 0.00295 1.90754 A32 1.94503 0.00053 0.00002 0.00232 0.00234 1.94737 A33 1.92536 0.00021 0.00001 0.00144 0.00144 1.92681 A34 1.89475 -0.00043 -0.00001 -0.00179 -0.00180 1.89295 A35 1.89084 -0.00030 -0.00001 -0.00202 -0.00204 1.88880 A36 1.90223 -0.00038 -0.00002 -0.00307 -0.00308 1.89914 A37 1.97551 0.00315 0.00010 0.01611 0.01621 1.99172 A38 1.91173 0.00254 0.00013 0.01218 0.01231 1.92404 A39 1.77268 0.00158 0.00012 0.01894 0.01907 1.79175 D1 0.91809 -0.00011 0.00000 -0.00373 -0.00373 0.91437 D2 -3.12341 0.00003 -0.00003 -0.00739 -0.00742 -3.13083 D3 -1.15683 0.00003 -0.00002 -0.00631 -0.00633 -1.16316 D4 -1.17529 -0.00012 0.00000 -0.00344 -0.00343 -1.17873 D5 1.06639 0.00002 -0.00003 -0.00710 -0.00713 1.05926 D6 3.03297 0.00002 -0.00002 -0.00602 -0.00604 3.02693 D7 3.02735 -0.00013 0.00000 -0.00359 -0.00358 3.02376 D8 -1.01416 0.00001 -0.00003 -0.00725 -0.00728 -1.02143 D9 0.95242 0.00001 -0.00002 -0.00617 -0.00619 0.94623 D10 0.88437 0.00007 -0.00020 0.02479 0.02458 0.90895 D11 -1.10370 -0.00009 -0.00016 0.02605 0.02589 -1.07781 D12 2.99769 0.00058 -0.00020 0.03433 0.03413 3.03182 D13 -1.33119 0.00042 -0.00015 0.02969 0.02954 -1.30165 D14 2.96393 0.00026 -0.00010 0.03096 0.03085 2.99478 D15 0.78214 0.00093 -0.00014 0.03923 0.03909 0.82123 D16 2.94331 0.00066 -0.00021 0.02871 0.02850 2.97181 D17 0.95524 0.00050 -0.00016 0.02998 0.02982 0.98506 D18 -1.22655 0.00117 -0.00020 0.03825 0.03805 -1.18850 D19 -1.18992 0.00012 -0.00002 -0.00901 -0.00904 -1.19896 D20 3.00099 0.00010 -0.00003 -0.01016 -0.01019 2.99080 D21 0.88547 0.00008 -0.00003 -0.00881 -0.00884 0.87663 D22 1.01511 0.00019 -0.00007 -0.01165 -0.01171 1.00340 D23 -1.07717 0.00018 -0.00007 -0.01279 -0.01286 -1.09003 D24 3.09050 0.00015 -0.00007 -0.01145 -0.01152 3.07898 D25 3.08116 -0.00033 -0.00001 -0.01106 -0.01107 3.07009 D26 0.98889 -0.00035 -0.00001 -0.01221 -0.01223 0.97666 D27 -1.12663 -0.00037 -0.00001 -0.01087 -0.01088 -1.13751 D28 0.97957 0.00036 -0.00014 0.00542 0.00528 0.98485 D29 -1.11134 0.00002 -0.00014 0.00252 0.00238 -1.10896 D30 3.04223 -0.00005 -0.00018 0.00318 0.00301 3.04523 D31 -0.92030 0.00039 -0.00002 -0.02193 -0.02196 -0.94225 D32 -3.04114 0.00023 0.00004 -0.02175 -0.02171 -3.06286 D33 1.20283 -0.00042 0.00001 -0.03276 -0.03273 1.17010 D34 1.18411 0.00056 -0.00002 -0.01273 -0.01275 1.17136 D35 -0.93674 0.00041 0.00004 -0.01255 -0.01251 -0.94925 D36 -2.97595 -0.00025 0.00001 -0.02355 -0.02353 -2.99947 D37 -3.09584 0.00067 -0.00007 -0.01508 -0.01516 -3.11100 D38 1.06650 0.00052 -0.00001 -0.01490 -0.01492 1.05158 D39 -0.97271 -0.00014 -0.00004 -0.02591 -0.02594 -0.99865 D40 1.03147 0.00042 -0.00003 -0.00170 -0.00175 1.02972 D41 -1.05926 0.00042 -0.00003 -0.00143 -0.00147 -1.06073 D42 3.13047 0.00046 -0.00003 -0.00039 -0.00043 3.13003 D43 -1.10556 0.00011 0.00001 0.00011 0.00011 -1.10545 D44 3.08690 0.00011 0.00001 0.00038 0.00039 3.08729 D45 0.99344 0.00016 0.00001 0.00142 0.00143 0.99487 D46 -3.11873 -0.00059 0.00003 0.00086 0.00091 -3.11783 D47 1.07372 -0.00059 0.00003 0.00114 0.00119 1.07491 D48 -1.01974 -0.00054 0.00004 0.00217 0.00223 -1.01751 D49 -1.55963 0.00187 -0.00021 0.03018 0.02996 -1.52967 D50 0.59612 0.00068 -0.00018 0.01936 0.01919 0.61531 D51 2.63135 0.00056 -0.00022 0.01975 0.01953 2.65088 D52 1.70174 0.00054 0.00065 -0.00386 -0.00321 1.69853 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.085793 0.001800 NO RMS Displacement 0.025990 0.001200 NO Predicted change in Energy=-2.552924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.335430 -1.235550 -1.364140 2 6 0 2.355197 -1.155875 -0.279786 3 1 0 2.355146 -2.158973 0.144442 4 1 0 3.275733 -0.656467 0.019514 5 6 0 1.144008 -0.392685 0.232391 6 6 0 -0.145242 -0.996356 -0.325389 7 1 0 -0.101438 -2.065272 -0.104499 8 1 0 -0.114068 -0.902415 -1.412589 9 6 0 -1.503361 -0.486686 0.163687 10 1 0 -1.567933 -0.533189 1.252178 11 6 0 -2.627585 -1.309575 -0.447351 12 1 0 -2.519264 -2.359985 -0.180553 13 1 0 -2.610332 -1.228978 -1.534383 14 1 0 -3.591548 -0.954521 -0.090451 15 6 0 1.169180 -0.262381 1.744915 16 1 0 1.012416 -1.242953 2.193409 17 1 0 0.390824 0.407599 2.101466 18 1 0 2.135518 0.113541 2.077426 19 8 0 1.264656 1.014112 -0.237080 20 8 0 1.378255 1.135692 -1.523796 21 8 0 -1.772328 0.856956 -0.226088 22 8 0 -1.248254 1.761511 0.734944 23 1 0 -0.401763 2.015333 0.346965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087457 0.000000 3 H 1.768875 1.089116 0.000000 4 H 1.770312 1.089209 1.766525 0.000000 5 C 2.163058 1.520449 2.143447 2.158506 0.000000 6 C 2.699991 2.505937 2.797205 3.455076 1.528955 7 H 2.865914 2.625411 2.470942 3.661338 2.112388 8 H 2.472522 2.728507 3.178097 3.688110 2.132730 9 C 4.198972 3.941186 4.205352 4.784281 2.649927 10 H 4.751281 4.257417 4.388713 4.999575 2.900746 11 C 5.047524 4.987967 5.089135 5.957657 3.940514 12 H 5.121844 5.021961 4.889366 6.043508 4.178559 13 H 4.948695 5.122092 5.323468 6.114582 4.232723 14 H 6.068800 5.953164 6.071989 6.874625 4.779684 15 C 3.460263 2.510853 2.750471 2.751340 1.518335 16 H 3.795599 2.815552 2.615393 3.192551 2.141462 17 H 4.300216 3.460286 3.778333 3.713416 2.168221 18 H 3.701944 2.686284 2.991485 2.475480 2.154880 19 O 2.734556 2.428981 3.376862 2.626996 1.487964 20 O 2.562120 2.784467 3.819967 3.032171 2.339871 21 O 4.748413 4.592476 5.125345 5.275764 3.205748 22 O 5.121652 4.746122 5.357553 5.179277 3.258225 23 H 4.581304 4.248553 5.006635 4.557380 2.863753 6 7 8 9 10 6 C 0.000000 7 H 1.092380 0.000000 8 H 1.091696 1.750285 0.000000 9 C 1.530832 2.128203 2.141871 0.000000 10 H 2.174234 2.517630 3.057946 1.091396 0.000000 11 C 2.504997 2.658955 2.723093 1.521314 2.148031 12 H 2.741613 2.436908 3.070406 2.158659 2.508971 13 H 2.755440 3.006410 2.520479 2.158663 3.055428 14 H 3.454558 3.662626 3.720704 2.154990 2.464791 15 C 2.559802 2.878406 3.467881 3.113370 2.794265 16 H 2.783042 2.682771 3.793171 3.319765 2.836879 17 H 2.854485 3.350179 3.784130 2.853536 2.333045 18 H 3.493888 3.809462 4.274693 4.155010 3.849005 19 O 2.457151 3.371409 2.637380 3.174102 3.554657 20 O 2.881466 3.801324 2.528492 3.712602 4.378495 21 O 2.468205 3.368394 2.693140 1.424655 2.039498 22 O 3.153850 4.082171 3.604827 2.333624 2.373894 23 H 3.096471 4.116474 3.419364 2.739928 2.945221 11 12 13 14 15 11 C 0.000000 12 H 1.089162 0.000000 13 H 1.090153 1.766444 0.000000 14 H 1.087504 1.770096 1.767216 0.000000 15 C 4.507557 4.659613 5.096354 5.148996 0.000000 16 H 4.497517 4.399570 5.198166 5.147397 1.089607 17 H 4.307661 4.619063 4.990463 4.745436 1.087125 18 H 5.575563 5.734439 6.113151 6.216087 1.088894 19 O 4.537981 5.070086 4.661542 5.242111 2.359419 20 O 4.815062 5.405063 4.636874 5.578746 3.561290 21 O 2.339718 3.302832 2.600963 2.570877 3.713521 22 O 3.568185 4.409119 3.993511 3.680915 3.310614 23 H 4.079245 4.889324 4.352333 4.380194 3.100018 16 17 18 19 20 16 H 0.000000 17 H 1.766112 0.000000 18 H 1.764904 1.769465 0.000000 19 O 3.326446 2.569094 2.631799 0.000000 20 O 4.428250 3.827227 3.819297 1.297429 0.000000 21 O 4.244806 3.209152 4.596749 3.041067 3.418759 22 O 4.032933 2.527259 3.995994 2.796096 3.520242 23 H 4.003209 2.508242 3.612354 2.029902 2.727999 21 22 23 21 O 0.000000 22 O 1.420019 0.000000 23 H 1.883793 0.965143 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 2.336454 -1.244431 -1.352186 2 6 0 2.355954 -1.155217 -0.268570 3 1 0 2.355644 -2.154541 0.164472 4 1 0 3.276487 -0.653329 0.026560 5 6 0 1.144747 -0.387368 0.236556 6 6 0 -0.144449 -0.995737 -0.316221 7 1 0 -0.100862 -2.062674 -0.085918 8 1 0 -0.112981 -0.911375 -1.404198 9 6 0 -1.502617 -0.481581 0.167999 10 1 0 -1.567476 -0.518491 1.256840 11 6 0 -2.626808 -1.309653 -0.436062 12 1 0 -2.518712 -2.357688 -0.160000 13 1 0 -2.609263 -1.238631 -1.523757 14 1 0 -3.590809 -0.951328 -0.082551 15 6 0 1.169551 -0.243758 1.747881 16 1 0 1.012525 -1.220321 2.204949 17 1 0 0.391203 0.429449 2.098319 18 1 0 2.135859 0.134935 2.077319 19 8 0 1.265726 1.015223 -0.245251 20 8 0 1.379674 1.125454 -1.532957 21 8 0 -1.771284 0.858617 -0.233659 22 8 0 -1.247321 1.771520 0.719508 23 1 0 -0.400693 2.021792 0.329528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7500977 0.9953356 0.8793401 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.0756193536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.0591105451 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.012468 -0.006250 0.003416 Ang= -1.65 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) = -537.185644471 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015064 0.000054188 -0.000331191 2 6 -0.000497155 0.000275109 -0.000185613 3 1 -0.000102193 -0.000212158 0.000113634 4 1 0.000007336 0.000221974 0.000105444 5 6 -0.000121095 -0.000302318 -0.000244572 6 6 0.000011402 0.000009876 -0.000496181 7 1 0.000055590 -0.000195551 0.000177613 8 1 0.000178515 0.000089486 -0.000392351 9 6 0.001020083 0.000665472 0.001399815 10 1 0.000027773 -0.000181262 0.000530989 11 6 0.000680209 0.000993078 -0.000185324 12 1 0.000308800 -0.000088257 0.000217858 13 1 -0.000037899 0.000020226 -0.000247020 14 1 -0.000075232 0.000177857 0.000174402 15 6 0.000055519 0.000187167 -0.000322361 16 1 -0.000054288 -0.000212868 -0.000160139 17 1 -0.000281812 0.000097806 -0.000017535 18 1 0.000246086 0.000087025 0.000031441 19 8 0.000266737 0.000379825 0.002264835 20 8 0.000272280 -0.001203369 -0.001332559 21 8 -0.000319101 0.000562369 -0.001787934 22 8 -0.002094746 -0.000612107 0.002148005 23 1 0.000468255 -0.000813567 -0.001461260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264835 RMS 0.000679149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216443 RMS 0.000650223 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 3 2 5 4 6 7 DE= -8.93D-05 DEPred=-2.55D-04 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.33D-01 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00249 0.00285 0.00357 0.00380 0.00402 Eigenvalues --- 0.00496 0.01345 0.02483 0.03284 0.03885 Eigenvalues --- 0.04414 0.04691 0.05164 0.05572 0.05589 Eigenvalues --- 0.05620 0.05641 0.05755 0.05786 0.06252 Eigenvalues --- 0.06883 0.08034 0.09487 0.13283 0.15918 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16483 0.16801 Eigenvalues --- 0.16960 0.18249 0.20213 0.24964 0.26021 Eigenvalues --- 0.28086 0.28725 0.29465 0.29602 0.31027 Eigenvalues --- 0.33235 0.33847 0.34024 0.34115 0.34138 Eigenvalues --- 0.34165 0.34192 0.34224 0.34229 0.34331 Eigenvalues --- 0.34411 0.34478 0.35850 0.38703 0.39427 Eigenvalues --- 0.45792 0.51888 0.60996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.85626235D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60099 0.39901 Iteration 1 RMS(Cart)= 0.02127801 RMS(Int)= 0.00015056 Iteration 2 RMS(Cart)= 0.00024410 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 0.00033 -0.00081 0.00157 0.00077 2.05576 R2 2.05813 0.00024 -0.00067 0.00135 0.00068 2.05882 R3 2.05831 0.00014 -0.00088 0.00134 0.00046 2.05877 R4 2.87323 -0.00056 -0.00376 0.00304 -0.00072 2.87251 R5 2.88931 -0.00046 -0.00395 0.00278 -0.00116 2.88814 R6 2.86924 -0.00045 -0.00342 0.00266 -0.00076 2.86848 R7 2.81184 -0.00103 -0.00047 -0.00061 -0.00107 2.81077 R8 2.06430 0.00023 -0.00058 0.00125 0.00066 2.06496 R9 2.06301 0.00040 -0.00066 0.00159 0.00093 2.06393 R10 2.89285 0.00051 -0.00292 0.00309 0.00017 2.89303 R11 2.06244 0.00054 -0.00086 0.00193 0.00107 2.06351 R12 2.87487 -0.00123 -0.00312 0.00117 -0.00195 2.87291 R13 2.69221 -0.00015 -0.00079 0.00076 -0.00003 2.69218 R14 2.05822 0.00017 -0.00075 0.00130 0.00055 2.05877 R15 2.06009 0.00025 -0.00087 0.00153 0.00066 2.06075 R16 2.05509 0.00018 -0.00090 0.00146 0.00055 2.05564 R17 2.05906 0.00013 -0.00076 0.00126 0.00050 2.05956 R18 2.05437 0.00026 -0.00067 0.00140 0.00073 2.05510 R19 2.05771 0.00026 -0.00081 0.00149 0.00068 2.05839 R20 2.45179 0.00123 0.00022 0.00185 0.00207 2.45386 R21 2.68345 -0.00104 0.00042 -0.00083 -0.00040 2.68305 R22 1.82386 0.00078 -0.00107 0.00244 0.00137 1.82523 A1 1.89750 0.00008 0.00080 -0.00031 0.00050 1.89800 A2 1.89965 0.00011 0.00079 -0.00070 0.00009 1.89974 A3 1.93713 0.00000 -0.00058 0.00064 0.00006 1.93719 A4 1.89157 0.00017 0.00085 -0.00026 0.00060 1.89216 A5 1.90822 -0.00007 -0.00080 0.00079 -0.00001 1.90821 A6 1.92893 -0.00028 -0.00099 -0.00020 -0.00119 1.92774 A7 1.92905 -0.00027 -0.00040 -0.00056 -0.00095 1.92810 A8 1.94490 0.00041 0.00139 0.00044 0.00183 1.94674 A9 1.87937 -0.00047 -0.00100 -0.00077 -0.00177 1.87760 A10 1.99465 -0.00014 0.00052 -0.00016 0.00036 1.99502 A11 1.90345 0.00039 -0.00017 0.00044 0.00027 1.90372 A12 1.80475 0.00008 -0.00049 0.00063 0.00015 1.80489 A13 1.85330 -0.00050 -0.00156 -0.00042 -0.00197 1.85133 A14 1.88100 -0.00042 0.00065 0.00033 0.00098 1.88199 A15 2.09449 0.00122 0.00006 -0.00033 -0.00027 2.09422 A16 1.85921 0.00021 0.00085 -0.00033 0.00052 1.85973 A17 1.87209 -0.00053 -0.00188 -0.00003 -0.00191 1.87018 A18 1.89110 -0.00006 0.00188 0.00073 0.00261 1.89371 A19 1.93578 -0.00001 0.00164 -0.00026 0.00138 1.93717 A20 1.92538 -0.00103 -0.00263 -0.00001 -0.00264 1.92274 A21 1.97587 0.00182 0.00182 0.00119 0.00302 1.97889 A22 1.91114 0.00048 0.00062 -0.00042 0.00020 1.91134 A23 1.87746 -0.00012 0.00137 0.00120 0.00257 1.88003 A24 1.83459 -0.00119 -0.00300 -0.00178 -0.00478 1.82981 A25 1.92813 -0.00049 -0.00109 -0.00084 -0.00193 1.92620 A26 1.92710 0.00019 -0.00007 0.00110 0.00103 1.92814 A27 1.92476 -0.00020 -0.00107 0.00024 -0.00083 1.92393 A28 1.89018 0.00017 0.00068 -0.00003 0.00065 1.89083 A29 1.89931 0.00028 0.00069 -0.00008 0.00061 1.89992 A30 1.89350 0.00007 0.00092 -0.00039 0.00053 1.89403 A31 1.90754 -0.00033 -0.00118 -0.00016 -0.00133 1.90621 A32 1.94737 -0.00010 -0.00093 0.00042 -0.00051 1.94686 A33 1.92681 0.00003 -0.00058 0.00090 0.00033 1.92713 A34 1.89295 0.00015 0.00072 -0.00052 0.00020 1.89315 A35 1.88880 0.00015 0.00081 -0.00026 0.00055 1.88935 A36 1.89914 0.00011 0.00123 -0.00043 0.00080 1.89995 A37 1.99172 -0.00322 -0.00647 -0.00158 -0.00804 1.98368 A38 1.92404 -0.00217 -0.00491 -0.00265 -0.00756 1.91648 A39 1.79175 -0.00281 -0.00761 -0.00434 -0.01194 1.77980 D1 0.91437 0.00009 0.00149 -0.00036 0.00113 0.91549 D2 -3.13083 0.00001 0.00296 -0.00066 0.00230 -3.12853 D3 -1.16316 0.00005 0.00253 -0.00011 0.00241 -1.16075 D4 -1.17873 0.00004 0.00137 -0.00089 0.00048 -1.17825 D5 1.05926 -0.00004 0.00284 -0.00119 0.00165 1.06091 D6 3.02693 0.00000 0.00241 -0.00064 0.00177 3.02869 D7 3.02376 0.00004 0.00143 -0.00095 0.00048 3.02425 D8 -1.02143 -0.00004 0.00290 -0.00125 0.00165 -1.01978 D9 0.94623 0.00000 0.00247 -0.00070 0.00177 0.94800 D10 0.90895 0.00012 -0.00981 0.00937 -0.00043 0.90852 D11 -1.07781 0.00030 -0.01033 0.00980 -0.00053 -1.07834 D12 3.03182 -0.00018 -0.01362 0.00874 -0.00488 3.02694 D13 -1.30165 -0.00010 -0.01179 0.00937 -0.00242 -1.30406 D14 2.99478 0.00008 -0.01231 0.00979 -0.00252 2.99227 D15 0.82123 -0.00040 -0.01560 0.00874 -0.00686 0.81437 D16 2.97181 -0.00038 -0.01137 0.00838 -0.00299 2.96882 D17 0.98506 -0.00019 -0.01190 0.00880 -0.00309 0.98196 D18 -1.18850 -0.00068 -0.01518 0.00775 -0.00744 -1.19594 D19 -1.19896 -0.00007 0.00361 -0.00236 0.00125 -1.19771 D20 2.99080 0.00002 0.00407 -0.00187 0.00220 2.99300 D21 0.87663 -0.00007 0.00353 -0.00223 0.00130 0.87793 D22 1.00340 -0.00021 0.00467 -0.00287 0.00180 1.00520 D23 -1.09003 -0.00012 0.00513 -0.00238 0.00275 -1.08728 D24 3.07898 -0.00021 0.00460 -0.00275 0.00185 3.08083 D25 3.07009 0.00024 0.00442 -0.00201 0.00241 3.07250 D26 0.97666 0.00033 0.00488 -0.00152 0.00336 0.98002 D27 -1.13751 0.00024 0.00434 -0.00188 0.00246 -1.13505 D28 0.98485 -0.00040 -0.00211 -0.02423 -0.02634 0.95851 D29 -1.10896 -0.00002 -0.00095 -0.02337 -0.02432 -1.13328 D30 3.04523 -0.00009 -0.00120 -0.02376 -0.02496 3.02027 D31 -0.94225 -0.00012 0.00876 0.02276 0.03153 -0.91072 D32 -3.06286 -0.00003 0.00866 0.02347 0.03213 -3.03072 D33 1.17010 0.00100 0.01306 0.02496 0.03802 1.20812 D34 1.17136 -0.00039 0.00509 0.02194 0.02702 1.19838 D35 -0.94925 -0.00030 0.00499 0.02264 0.02763 -0.92162 D36 -2.99947 0.00073 0.00939 0.02413 0.03352 -2.96596 D37 -3.11100 -0.00045 0.00605 0.02189 0.02795 -3.08305 D38 1.05158 -0.00035 0.00595 0.02260 0.02855 1.08013 D39 -0.99865 0.00068 0.01035 0.02409 0.03444 -0.96421 D40 1.02972 -0.00039 0.00070 -0.00182 -0.00112 1.02860 D41 -1.06073 -0.00041 0.00059 -0.00195 -0.00136 -1.06209 D42 3.13003 -0.00049 0.00017 -0.00232 -0.00214 3.12789 D43 -1.10545 -0.00003 -0.00004 -0.00122 -0.00126 -1.10671 D44 3.08729 -0.00005 -0.00016 -0.00134 -0.00150 3.08579 D45 0.99487 -0.00013 -0.00057 -0.00171 -0.00228 0.99259 D46 -3.11783 0.00050 -0.00036 -0.00149 -0.00185 -3.11968 D47 1.07491 0.00049 -0.00047 -0.00161 -0.00209 1.07282 D48 -1.01751 0.00041 -0.00089 -0.00198 -0.00287 -1.02038 D49 -1.52967 -0.00136 -0.01195 -0.00494 -0.01689 -1.54656 D50 0.61531 -0.00026 -0.00766 -0.00363 -0.01129 0.60403 D51 2.65088 -0.00035 -0.00779 -0.00443 -0.01222 2.63866 D52 1.69853 -0.00024 0.00128 -0.03088 -0.02959 1.66894 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.089567 0.001800 NO RMS Displacement 0.021284 0.001200 NO Predicted change in Energy=-1.040051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.336550 -1.223819 -1.368728 2 6 0 2.353257 -1.156883 -0.283055 3 1 0 2.345697 -2.164966 0.130073 4 1 0 3.275528 -0.665602 0.025114 5 6 0 1.145665 -0.392069 0.234035 6 6 0 -0.144436 -0.982563 -0.334101 7 1 0 -0.104913 -2.054166 -0.123945 8 1 0 -0.110405 -0.877060 -1.420647 9 6 0 -1.501295 -0.475086 0.161004 10 1 0 -1.556887 -0.507156 1.251077 11 6 0 -2.622307 -1.315232 -0.429539 12 1 0 -2.500375 -2.360932 -0.149262 13 1 0 -2.615994 -1.248806 -1.517999 14 1 0 -3.586209 -0.964299 -0.067541 15 6 0 1.166023 -0.275426 1.747343 16 1 0 1.003324 -1.260095 2.185267 17 1 0 0.388240 0.394287 2.106812 18 1 0 2.132968 0.093481 2.087042 19 8 0 1.277426 1.017401 -0.222452 20 8 0 1.425652 1.137386 -1.506898 21 8 0 -1.789988 0.858448 -0.248797 22 8 0 -1.279898 1.776453 0.706676 23 1 0 -0.424375 2.009586 0.323753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087863 0.000000 3 H 1.769815 1.089478 0.000000 4 H 1.770899 1.089454 1.767397 0.000000 5 C 2.163069 1.520066 2.143374 2.157495 0.000000 6 C 2.698880 2.504289 2.795407 3.453354 1.528340 7 H 2.863512 2.621647 2.466230 3.657555 2.110606 8 H 2.471948 2.728012 3.177401 3.687748 2.133284 9 C 4.198778 3.939493 4.201904 4.782551 2.649268 10 H 4.747193 4.250287 4.385790 4.988019 2.889880 11 C 5.047841 4.980237 5.071122 5.950898 3.935755 12 H 5.116246 5.002537 4.858070 6.022093 4.161364 13 H 4.954856 5.121230 5.307906 6.118117 4.237181 14 H 6.069556 5.946494 6.055424 6.868860 4.775879 15 C 3.461139 2.511774 2.752736 2.751058 1.517933 16 H 3.796009 2.815241 2.616215 3.191017 2.140335 17 H 4.300414 3.461052 3.780068 3.713928 2.167797 18 H 3.703927 2.688735 2.995925 2.476529 2.155032 19 O 2.731072 2.426642 3.375342 2.624157 1.487396 20 O 2.534584 2.760782 3.798906 3.003310 2.334196 21 O 4.755880 4.607517 5.136971 5.296905 3.227224 22 O 5.136889 4.773242 5.386297 5.213451 3.287740 23 H 4.576255 4.255583 5.013751 4.575489 2.870718 6 7 8 9 10 6 C 0.000000 7 H 1.092730 0.000000 8 H 1.092187 1.751299 0.000000 9 C 1.530924 2.127104 2.144243 0.000000 10 H 2.175735 2.528271 3.060597 1.091961 0.000000 11 C 2.501923 2.641341 2.735679 1.520281 2.147691 12 H 2.735785 2.415158 3.087112 2.156582 2.507510 13 H 2.753379 2.982871 2.534886 2.158761 3.056065 14 H 3.452128 3.648344 3.730914 2.153701 2.462901 15 C 2.559249 2.877657 3.468053 3.109810 2.777448 16 H 2.782372 2.681640 3.793379 3.314664 2.827421 17 H 2.852633 3.348790 3.782584 2.848214 2.308333 18 H 3.493762 3.809063 4.275343 4.152199 3.830749 19 O 2.456423 3.369730 2.636423 3.177396 3.539618 20 O 2.887008 3.800157 2.534739 3.734833 4.382521 21 O 2.470716 3.367252 2.684440 1.424638 2.041772 22 O 3.159851 4.091963 3.596435 2.327273 2.363888 23 H 3.076377 4.100801 3.387364 2.712902 2.911444 11 12 13 14 15 11 C 0.000000 12 H 1.089455 0.000000 13 H 1.090503 1.767381 0.000000 14 H 1.087797 1.770960 1.768074 0.000000 15 C 4.491264 4.624816 5.090538 5.133425 0.000000 16 H 4.470508 4.351755 5.178201 5.121177 1.089872 17 H 4.291727 4.585325 4.986425 4.729674 1.087511 18 H 5.561501 5.700269 6.111522 6.202428 1.089253 19 O 4.548843 5.068557 4.687521 5.254148 2.358793 20 O 4.854071 5.430939 4.693500 5.622061 3.557180 21 O 2.334590 3.298329 2.594934 2.565477 3.742759 22 O 3.556903 4.397744 3.985790 3.664724 3.357935 23 H 4.056201 4.861579 4.337322 4.358245 3.126860 16 17 18 19 20 16 H 0.000000 17 H 1.766766 0.000000 18 H 1.765761 1.770579 0.000000 19 O 3.325542 2.569902 2.630465 0.000000 20 O 4.422483 3.832404 3.808732 1.298525 0.000000 21 O 4.267960 3.241761 4.629352 3.071643 3.464240 22 O 4.076758 2.579428 4.047896 2.824774 3.553634 23 H 4.024223 2.539456 3.649747 2.044236 2.744925 21 22 23 21 O 0.000000 22 O 1.419807 0.000000 23 H 1.875588 0.965868 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 2.343171 -1.204758 -1.370943 2 6 0 2.357162 -1.146118 -0.284751 3 1 0 2.351830 -2.157366 0.120603 4 1 0 3.277166 -0.654330 0.029331 5 6 0 1.145974 -0.389094 0.235381 6 6 0 -0.140944 -0.979248 -0.340279 7 1 0 -0.098524 -2.052305 -0.138268 8 1 0 -0.104740 -0.865288 -1.425900 9 6 0 -1.500535 -0.479851 0.155545 10 1 0 -1.558541 -0.520475 1.245208 11 6 0 -2.617526 -1.318946 -0.444044 12 1 0 -2.492942 -2.366382 -0.171523 13 1 0 -2.608912 -1.244134 -1.531944 14 1 0 -3.583363 -0.973831 -0.081610 15 6 0 1.162473 -0.284026 1.749584 16 1 0 1.001872 -1.272538 2.179552 17 1 0 0.381754 0.380460 2.112372 18 1 0 2.127463 0.085290 2.094360 19 8 0 1.274340 1.024249 -0.209959 20 8 0 1.425149 1.154571 -1.493095 21 8 0 -1.792488 0.855882 -0.244673 22 8 0 -1.287503 1.768109 0.719009 23 1 0 -0.431839 2.006863 0.339883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7541829 0.9901376 0.8716309 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.3969197039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.3804260467 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007536 0.003233 -0.001424 Ang= -0.95 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) = -537.185714047 A.U. after 15 cycles NFock= 15 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 0.000001802 -0.000000110 0.000125402 2 6 -0.000129565 -0.000209876 0.000035544 3 1 -0.000042918 0.000013846 0.000051931 4 1 -0.000026515 0.000039316 0.000013232 5 6 0.000485693 0.000046127 -0.000151899 6 6 0.000035632 0.000090546 -0.000121623 7 1 0.000058803 0.000050709 0.000046117 8 1 -0.000032391 0.000058502 -0.000039216 9 6 -0.000386703 -0.000191498 0.000061652 10 1 -0.000000412 0.000052003 -0.000093862 11 6 0.000120256 -0.000115882 -0.000028014 12 1 -0.000032576 -0.000041475 -0.000003377 13 1 -0.000006187 -0.000004141 -0.000001755 14 1 0.000047955 0.000046973 -0.000001683 15 6 -0.000034398 -0.000052328 -0.000247258 16 1 -0.000075475 0.000026298 -0.000037848 17 1 -0.000119422 0.000177979 -0.000007364 18 1 -0.000058175 0.000039100 -0.000037771 19 8 -0.000312020 -0.000112229 0.000791056 20 8 -0.000097565 0.000029042 -0.000642029 21 8 0.000136889 -0.000322199 -0.000064175 22 8 0.000257336 0.000006987 0.000301071 23 1 0.000209956 0.000372309 0.000051869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791056 RMS 0.000185509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807292 RMS 0.000195944 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -6.96D-05 DEPred=-1.04D-04 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.2613D-01 3.4000D-01 Trust test= 6.69D-01 RLast= 1.13D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00249 0.00320 0.00357 0.00380 0.00401 Eigenvalues --- 0.00820 0.01296 0.02530 0.03401 0.03880 Eigenvalues --- 0.04418 0.04695 0.05241 0.05577 0.05609 Eigenvalues --- 0.05633 0.05646 0.05759 0.05809 0.06323 Eigenvalues --- 0.06910 0.08111 0.09478 0.13382 0.15917 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16046 0.16461 0.16889 Eigenvalues --- 0.17067 0.18507 0.20332 0.24797 0.25491 Eigenvalues --- 0.28356 0.28708 0.29445 0.29644 0.31397 Eigenvalues --- 0.33327 0.33852 0.33989 0.34111 0.34131 Eigenvalues --- 0.34164 0.34192 0.34225 0.34235 0.34308 Eigenvalues --- 0.34410 0.34561 0.35250 0.38897 0.39651 Eigenvalues --- 0.46755 0.51401 0.60000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.06521458D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52022 0.28519 0.19459 Iteration 1 RMS(Cart)= 0.01175809 RMS(Int)= 0.00015022 Iteration 2 RMS(Cart)= 0.00014715 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 -0.00012 -0.00076 0.00081 0.00005 2.05582 R2 2.05882 0.00001 -0.00065 0.00088 0.00023 2.05904 R3 2.05877 0.00000 -0.00065 0.00083 0.00018 2.05895 R4 2.87251 -0.00016 -0.00149 0.00124 -0.00025 2.87226 R5 2.88814 -0.00038 -0.00137 0.00074 -0.00063 2.88751 R6 2.86848 -0.00032 -0.00130 0.00089 -0.00041 2.86807 R7 2.81077 -0.00016 0.00029 -0.00057 -0.00028 2.81049 R8 2.06496 -0.00004 -0.00060 0.00076 0.00015 2.06511 R9 2.06393 0.00004 -0.00077 0.00110 0.00033 2.06426 R10 2.89303 -0.00030 -0.00151 0.00125 -0.00026 2.89277 R11 2.06351 -0.00009 -0.00093 0.00108 0.00015 2.06366 R12 2.87291 -0.00002 -0.00059 0.00028 -0.00030 2.87261 R13 2.69218 -0.00015 -0.00037 0.00060 0.00022 2.69240 R14 2.05877 0.00004 -0.00063 0.00089 0.00026 2.05903 R15 2.06075 0.00000 -0.00074 0.00096 0.00022 2.06097 R16 2.05564 -0.00003 -0.00071 0.00086 0.00016 2.05580 R17 2.05956 -0.00003 -0.00061 0.00075 0.00014 2.05969 R18 2.05510 0.00019 -0.00068 0.00110 0.00042 2.05552 R19 2.05839 -0.00005 -0.00072 0.00088 0.00016 2.05855 R20 2.45386 0.00063 -0.00089 0.00200 0.00111 2.45497 R21 2.68305 0.00065 0.00040 0.00059 0.00099 2.68404 R22 1.82523 0.00025 -0.00118 0.00195 0.00077 1.82600 A1 1.89800 0.00004 0.00015 0.00008 0.00023 1.89823 A2 1.89974 0.00002 0.00034 -0.00025 0.00009 1.89983 A3 1.93719 0.00004 -0.00031 0.00050 0.00019 1.93738 A4 1.89216 0.00006 0.00013 0.00006 0.00019 1.89236 A5 1.90821 -0.00008 -0.00039 0.00013 -0.00026 1.90795 A6 1.92774 -0.00006 0.00009 -0.00052 -0.00044 1.92730 A7 1.92810 0.00005 0.00026 0.00003 0.00030 1.92839 A8 1.94674 0.00004 -0.00020 0.00084 0.00064 1.94738 A9 1.87760 0.00027 0.00036 0.00132 0.00168 1.87928 A10 1.99502 -0.00006 0.00008 -0.00056 -0.00049 1.99453 A11 1.90372 -0.00021 -0.00021 -0.00124 -0.00145 1.90227 A12 1.80489 -0.00008 -0.00031 -0.00036 -0.00067 1.80422 A13 1.85133 0.00033 0.00019 -0.00004 0.00015 1.85148 A14 1.88199 0.00013 -0.00016 0.00039 0.00023 1.88222 A15 2.09422 -0.00081 0.00016 -0.00195 -0.00179 2.09243 A16 1.85973 -0.00008 0.00017 0.00051 0.00067 1.86041 A17 1.87018 0.00014 0.00000 0.00024 0.00025 1.87043 A18 1.89371 0.00034 -0.00033 0.00107 0.00074 1.89445 A19 1.93717 0.00007 0.00014 -0.00011 0.00003 1.93720 A20 1.92274 0.00003 -0.00001 -0.00016 -0.00018 1.92256 A21 1.97889 -0.00038 -0.00056 0.00012 -0.00044 1.97845 A22 1.91134 -0.00002 0.00021 0.00031 0.00052 1.91186 A23 1.88003 -0.00010 -0.00056 0.00046 -0.00010 1.87993 A24 1.82981 0.00043 0.00083 -0.00062 0.00021 1.83002 A25 1.92620 0.00007 0.00040 -0.00048 -0.00008 1.92612 A26 1.92814 0.00001 -0.00053 0.00082 0.00029 1.92843 A27 1.92393 -0.00009 -0.00012 -0.00040 -0.00052 1.92341 A28 1.89083 -0.00002 0.00002 0.00011 0.00013 1.89096 A29 1.89992 0.00001 0.00004 0.00011 0.00016 1.90007 A30 1.89403 0.00002 0.00019 -0.00016 0.00004 1.89407 A31 1.90621 -0.00001 0.00007 -0.00033 -0.00026 1.90595 A32 1.94686 -0.00011 -0.00021 -0.00001 -0.00022 1.94664 A33 1.92713 0.00000 -0.00044 0.00052 0.00008 1.92721 A34 1.89315 0.00005 0.00026 -0.00033 -0.00007 1.89307 A35 1.88935 0.00006 0.00013 0.00032 0.00046 1.88981 A36 1.89995 0.00002 0.00021 -0.00017 0.00004 1.89999 A37 1.98368 -0.00009 0.00071 -0.00226 -0.00155 1.98213 A38 1.91648 -0.00017 0.00123 -0.00175 -0.00052 1.91596 A39 1.77980 0.00056 0.00202 -0.00272 -0.00070 1.77911 D1 0.91549 -0.00002 0.00018 -0.00128 -0.00109 0.91440 D2 -3.12853 -0.00004 0.00034 -0.00134 -0.00100 -3.12953 D3 -1.16075 0.00004 0.00007 -0.00060 -0.00052 -1.16127 D4 -1.17825 -0.00004 0.00044 -0.00178 -0.00134 -1.17959 D5 1.06091 -0.00005 0.00060 -0.00184 -0.00125 1.05967 D6 3.02869 0.00003 0.00033 -0.00110 -0.00077 3.02793 D7 3.02425 -0.00001 0.00047 -0.00161 -0.00115 3.02310 D8 -1.01978 -0.00003 0.00062 -0.00168 -0.00105 -1.02084 D9 0.94800 0.00005 0.00036 -0.00093 -0.00058 0.94743 D10 0.90852 -0.00010 -0.00458 -0.00458 -0.00915 0.89936 D11 -1.07834 -0.00023 -0.00478 -0.00532 -0.01010 -1.08844 D12 3.02694 -0.00018 -0.00430 -0.00563 -0.00993 3.01701 D13 -1.30406 -0.00015 -0.00459 -0.00530 -0.00989 -1.31395 D14 2.99227 -0.00027 -0.00480 -0.00604 -0.01083 2.98143 D15 0.81437 -0.00023 -0.00431 -0.00635 -0.01067 0.80370 D16 2.96882 0.00013 -0.00411 -0.00370 -0.00781 2.96101 D17 0.98196 0.00000 -0.00432 -0.00444 -0.00876 0.97321 D18 -1.19594 0.00005 -0.00384 -0.00475 -0.00859 -1.20452 D19 -1.19771 0.00003 0.00116 -0.00220 -0.00105 -1.19875 D20 2.99300 0.00005 0.00093 -0.00157 -0.00064 2.99236 D21 0.87793 0.00010 0.00110 -0.00170 -0.00060 0.87733 D22 1.00520 0.00008 0.00142 -0.00191 -0.00049 1.00470 D23 -1.08728 0.00010 0.00118 -0.00128 -0.00009 -1.08738 D24 3.08083 0.00015 0.00135 -0.00140 -0.00005 3.08078 D25 3.07250 -0.00025 0.00100 -0.00393 -0.00293 3.06957 D26 0.98002 -0.00024 0.00077 -0.00330 -0.00253 0.97749 D27 -1.13505 -0.00018 0.00094 -0.00343 -0.00249 -1.13754 D28 0.95851 0.00012 0.01161 0.00982 0.02143 0.97995 D29 -1.13328 0.00002 0.01120 0.00971 0.02092 -1.11236 D30 3.02027 0.00024 0.01139 0.01119 0.02258 3.04285 D31 -0.91072 -0.00005 -0.01085 0.00255 -0.00830 -0.91903 D32 -3.03072 -0.00009 -0.01119 0.00234 -0.00886 -3.03958 D33 1.20812 -0.00041 -0.01187 0.00315 -0.00872 1.19940 D34 1.19838 -0.00005 -0.01048 0.00133 -0.00916 1.18923 D35 -0.92162 -0.00008 -0.01082 0.00111 -0.00971 -0.93133 D36 -2.96596 -0.00041 -0.01150 0.00193 -0.00958 -2.97553 D37 -3.08305 0.00010 -0.01046 0.00258 -0.00788 -3.09093 D38 1.08013 0.00006 -0.01080 0.00236 -0.00843 1.07170 D39 -0.96421 -0.00026 -0.01148 0.00318 -0.00830 -0.97251 D40 1.02860 0.00010 0.00088 -0.00005 0.00083 1.02943 D41 -1.06209 0.00008 0.00094 -0.00041 0.00053 -1.06156 D42 3.12789 0.00011 0.00111 -0.00048 0.00063 3.12853 D43 -1.10671 0.00002 0.00058 -0.00002 0.00057 -1.10614 D44 3.08579 -0.00001 0.00064 -0.00037 0.00027 3.08606 D45 0.99259 0.00002 0.00082 -0.00045 0.00037 0.99296 D46 -3.11968 -0.00008 0.00071 -0.00038 0.00033 -3.11934 D47 1.07282 -0.00010 0.00077 -0.00073 0.00003 1.07286 D48 -1.02038 -0.00007 0.00094 -0.00080 0.00014 -1.02024 D49 -1.54656 0.00018 0.00228 0.00086 0.00314 -1.54343 D50 0.60403 -0.00007 0.00168 0.00113 0.00281 0.60684 D51 2.63866 0.00007 0.00206 0.00140 0.00346 2.64212 D52 1.66894 0.00029 0.01482 0.02358 0.03841 1.70734 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.047730 0.001800 NO RMS Displacement 0.011774 0.001200 NO Predicted change in Energy=-2.540800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.339962 -1.235674 -1.364171 2 6 0 2.354720 -1.161597 -0.278905 3 1 0 2.345796 -2.166945 0.141121 4 1 0 3.276580 -0.668430 0.027811 5 6 0 1.146808 -0.392842 0.231151 6 6 0 -0.142543 -0.984887 -0.336177 7 1 0 -0.100443 -2.056941 -0.128417 8 1 0 -0.111047 -0.876210 -1.422662 9 6 0 -1.498389 -0.480524 0.164434 10 1 0 -1.553731 -0.523553 1.254223 11 6 0 -2.620548 -1.312575 -0.434917 12 1 0 -2.500556 -2.361363 -0.165002 13 1 0 -2.614067 -1.235201 -1.522769 14 1 0 -3.583771 -0.963231 -0.069344 15 6 0 1.163149 -0.267126 1.743563 16 1 0 0.997324 -1.249006 2.186724 17 1 0 0.385150 0.406072 2.096676 18 1 0 2.129736 0.102452 2.083824 19 8 0 1.278325 1.014170 -0.232452 20 8 0 1.403093 1.127105 -1.520620 21 8 0 -1.784500 0.857840 -0.231611 22 8 0 -1.268530 1.764868 0.731933 23 1 0 -0.429272 2.026480 0.330819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087890 0.000000 3 H 1.770085 1.089599 0.000000 4 H 1.771053 1.089547 1.767694 0.000000 5 C 2.163108 1.519932 2.143156 2.157133 0.000000 6 C 2.698611 2.504162 2.795873 3.452974 1.528007 7 H 2.856072 2.617655 2.463501 3.654675 2.110486 8 H 2.477919 2.733063 3.185512 3.690942 2.133294 9 C 4.199980 3.937876 4.197894 4.780618 2.647491 10 H 4.745941 4.246596 4.375619 4.985678 2.890791 11 C 5.047384 4.980003 5.072114 5.950223 3.934784 12 H 5.112318 5.002612 4.859901 6.023163 4.163566 13 H 4.956567 5.122642 5.313842 6.117617 4.234381 14 H 6.069713 5.945498 6.054171 6.867369 4.774309 15 C 3.461356 2.512031 2.752415 2.751625 1.517716 16 H 3.796275 2.815935 2.616387 3.192645 2.140006 17 H 4.300475 3.461239 3.780045 3.714179 2.167618 18 H 3.704516 2.689038 2.995152 2.477236 2.154961 19 O 2.733068 2.427909 3.376172 2.625243 1.487248 20 O 2.546552 2.772293 3.807996 3.021843 2.333372 21 O 4.762004 4.605812 5.132991 5.292573 3.220392 22 O 5.139857 4.765914 5.373227 5.203341 3.277248 23 H 4.602531 4.276237 5.032076 4.592133 2.889131 6 7 8 9 10 6 C 0.000000 7 H 1.092811 0.000000 8 H 1.092362 1.751944 0.000000 9 C 1.530788 2.127229 2.144799 0.000000 10 H 2.175696 2.524880 3.061278 1.092041 0.000000 11 C 2.501527 2.645553 2.731968 1.520122 2.147987 12 H 2.735729 2.419618 3.081744 2.156484 2.507633 13 H 2.753014 2.989612 2.530613 2.158918 3.056540 14 H 3.451626 3.651474 3.728117 2.153248 2.462968 15 C 2.558384 2.881738 3.466921 3.102092 2.772481 16 H 2.781021 2.686583 3.794091 3.302848 2.811356 17 H 2.851666 3.354589 3.778386 2.840305 2.309370 18 H 3.493130 3.811913 4.274848 4.145746 3.827277 19 O 2.454761 3.368018 2.630683 3.178329 3.548991 20 O 2.872700 3.786423 2.513063 3.720548 4.378040 21 O 2.470344 3.367884 2.688119 1.424757 2.041863 22 O 3.157508 4.087891 3.599631 2.327376 2.364529 23 H 3.097648 4.122299 3.406108 2.730525 2.935941 11 12 13 14 15 11 C 0.000000 12 H 1.089591 0.000000 13 H 1.090619 1.767670 0.000000 14 H 1.087881 1.771237 1.768259 0.000000 15 C 4.489444 4.631543 5.086596 5.128787 0.000000 16 H 4.468337 4.359257 5.177129 5.114484 1.089944 17 H 4.289164 4.593603 4.978901 4.724296 1.087735 18 H 5.559816 5.706768 6.107412 6.198062 1.089337 19 O 4.544881 5.067417 4.677104 5.251352 2.357885 20 O 4.829128 5.407919 4.660264 5.598618 3.557576 21 O 2.334740 3.298552 2.595398 2.565153 3.722297 22 O 3.558110 4.398655 3.986798 3.666730 3.326479 23 H 4.066611 4.877420 4.341390 4.364558 3.129262 16 17 18 19 20 16 H 0.000000 17 H 1.766960 0.000000 18 H 1.766178 1.770856 0.000000 19 O 3.324656 2.567564 2.630829 0.000000 20 O 4.422098 3.826346 3.817059 1.299114 0.000000 21 O 4.245667 3.214404 4.610107 3.066812 3.448883 22 O 4.041528 2.538407 4.017393 2.824900 3.552226 23 H 4.025961 2.531256 3.650127 2.063476 2.755768 21 22 23 21 O 0.000000 22 O 1.420331 0.000000 23 H 1.875816 0.966275 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 2.350783 -1.231624 -1.344825 2 6 0 2.360356 -1.150129 -0.260034 3 1 0 2.353688 -2.152635 0.166773 4 1 0 3.278787 -0.651071 0.047438 5 6 0 1.147005 -0.382956 0.239384 6 6 0 -0.137331 -0.984182 -0.329660 7 1 0 -0.091748 -2.054619 -0.114431 8 1 0 -0.101400 -0.882744 -1.416708 9 6 0 -1.497482 -0.482071 0.161449 10 1 0 -1.557544 -0.517940 1.251247 11 6 0 -2.613496 -1.322818 -0.437239 12 1 0 -2.490397 -2.369245 -0.159667 13 1 0 -2.602443 -1.252795 -1.525552 14 1 0 -3.579785 -0.975006 -0.078356 15 6 0 1.156029 -0.246922 1.750965 16 1 0 0.992262 -1.226455 2.200044 17 1 0 0.373682 0.425418 2.096013 18 1 0 2.119545 0.128964 2.093019 19 8 0 1.274805 1.021414 -0.233182 20 8 0 1.404895 1.126131 -1.521517 21 8 0 -1.787323 0.852378 -0.244960 22 8 0 -1.279433 1.768052 0.714691 23 1 0 -0.439466 2.030421 0.315560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7534512 0.9917600 0.8760395 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.7376440162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.7211439621 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006852 -0.000378 -0.000498 Ang= 0.79 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) = -537.185730776 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 -0.000036804 0.000020255 0.000055836 2 6 0.000013205 0.000071732 0.000048857 3 1 -0.000013137 0.000084915 -0.000013519 4 1 -0.000039858 -0.000025477 -0.000016668 5 6 -0.000114352 0.000352305 -0.000001610 6 6 -0.000052667 -0.000163491 0.000020733 7 1 -0.000040273 0.000070771 -0.000012821 8 1 -0.000012960 -0.000006967 0.000157067 9 6 -0.000012268 -0.000087363 -0.000088558 10 1 -0.000004770 0.000010606 -0.000151869 11 6 -0.000040461 -0.000045729 0.000020582 12 1 -0.000028360 0.000063117 -0.000026803 13 1 0.000013156 -0.000004174 0.000091998 14 1 0.000041435 -0.000030313 -0.000037065 15 6 0.000058198 -0.000084218 0.000060082 16 1 0.000022770 0.000036274 -0.000004094 17 1 0.000118780 -0.000054701 -0.000112088 18 1 -0.000050708 -0.000044502 -0.000031445 19 8 0.000050997 -0.000222958 -0.000001069 20 8 0.000091062 0.000075803 -0.000071014 21 8 -0.000115126 -0.000212268 -0.000008205 22 8 0.000407114 0.000345304 -0.000247602 23 1 -0.000254972 -0.000148923 0.000369275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407114 RMS 0.000122379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415327 RMS 0.000086880 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.67D-05 DEPred=-2.54D-05 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 2.1213D-01 2.0093D-01 Trust test= 6.58D-01 RLast= 6.70D-02 DXMaxT set to 2.01D-01 ITU= 1 1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00273 0.00321 0.00357 0.00378 0.00398 Eigenvalues --- 0.00973 0.01559 0.02657 0.03404 0.03875 Eigenvalues --- 0.04444 0.04695 0.05279 0.05577 0.05630 Eigenvalues --- 0.05635 0.05668 0.05761 0.05805 0.06332 Eigenvalues --- 0.07229 0.08293 0.09471 0.13356 0.15872 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.16044 0.16536 0.16911 Eigenvalues --- 0.17094 0.18841 0.20343 0.24549 0.25479 Eigenvalues --- 0.28291 0.28854 0.29540 0.29652 0.31502 Eigenvalues --- 0.32565 0.33849 0.34035 0.34116 0.34144 Eigenvalues --- 0.34165 0.34186 0.34223 0.34227 0.34329 Eigenvalues --- 0.34416 0.34555 0.35971 0.39317 0.39840 Eigenvalues --- 0.47194 0.52137 0.59282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.16438603D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54086 0.25430 0.12981 0.07502 Iteration 1 RMS(Cart)= 0.00375605 RMS(Int)= 0.00002034 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 -0.00006 -0.00033 0.00014 -0.00019 2.05563 R2 2.05904 -0.00008 -0.00037 0.00016 -0.00021 2.05883 R3 2.05895 -0.00005 -0.00034 0.00019 -0.00015 2.05879 R4 2.87226 -0.00016 -0.00044 -0.00006 -0.00051 2.87175 R5 2.88751 0.00013 -0.00022 0.00027 0.00006 2.88757 R6 2.86807 -0.00010 -0.00030 -0.00003 -0.00033 2.86774 R7 2.81049 -0.00010 0.00026 -0.00056 -0.00030 2.81019 R8 2.06511 -0.00007 -0.00032 0.00012 -0.00020 2.06491 R9 2.06426 -0.00016 -0.00047 0.00015 -0.00032 2.06395 R10 2.89277 -0.00007 -0.00047 0.00018 -0.00029 2.89248 R11 2.06366 -0.00015 -0.00045 0.00011 -0.00034 2.06332 R12 2.87261 0.00000 -0.00005 -0.00010 -0.00014 2.87247 R13 2.69240 -0.00005 -0.00025 0.00018 -0.00007 2.69233 R14 2.05903 -0.00007 -0.00037 0.00020 -0.00018 2.05885 R15 2.06097 -0.00009 -0.00040 0.00017 -0.00023 2.06075 R16 2.05580 -0.00006 -0.00036 0.00018 -0.00018 2.05562 R17 2.05969 -0.00004 -0.00031 0.00016 -0.00014 2.05955 R18 2.05552 -0.00016 -0.00047 0.00015 -0.00032 2.05520 R19 2.05855 -0.00007 -0.00036 0.00017 -0.00019 2.05836 R20 2.45497 0.00009 -0.00089 0.00082 -0.00008 2.45489 R21 2.68404 0.00026 -0.00029 0.00057 0.00028 2.68432 R22 1.82600 -0.00042 -0.00083 0.00035 -0.00049 1.82551 A1 1.89823 0.00003 -0.00006 0.00018 0.00012 1.89835 A2 1.89983 0.00002 0.00009 0.00004 0.00013 1.89996 A3 1.93738 -0.00006 -0.00021 -0.00001 -0.00022 1.93716 A4 1.89236 0.00001 -0.00005 0.00013 0.00008 1.89243 A5 1.90795 -0.00003 -0.00003 -0.00014 -0.00017 1.90778 A6 1.92730 0.00002 0.00026 -0.00019 0.00007 1.92737 A7 1.92839 0.00000 -0.00002 -0.00018 -0.00019 1.92820 A8 1.94738 -0.00006 -0.00041 -0.00024 -0.00065 1.94673 A9 1.87928 -0.00008 -0.00060 0.00028 -0.00031 1.87896 A10 1.99453 0.00003 0.00025 0.00006 0.00030 1.99484 A11 1.90227 0.00007 0.00058 -0.00009 0.00048 1.90276 A12 1.80422 0.00004 0.00019 0.00022 0.00041 1.80463 A13 1.85148 0.00001 0.00004 0.00032 0.00036 1.85184 A14 1.88222 -0.00009 -0.00019 -0.00024 -0.00043 1.88179 A15 2.09243 0.00017 0.00089 -0.00048 0.00041 2.09284 A16 1.86041 0.00003 -0.00026 0.00027 0.00001 1.86042 A17 1.87043 -0.00007 -0.00007 0.00023 0.00016 1.87059 A18 1.89445 -0.00006 -0.00052 0.00000 -0.00052 1.89393 A19 1.93720 0.00004 0.00001 0.00011 0.00012 1.93732 A20 1.92256 0.00002 0.00013 -0.00016 -0.00003 1.92253 A21 1.97845 -0.00010 -0.00007 -0.00026 -0.00033 1.97812 A22 1.91186 -0.00003 -0.00016 0.00013 -0.00003 1.91182 A23 1.87993 -0.00001 -0.00022 0.00012 -0.00010 1.87984 A24 1.83002 0.00009 0.00032 0.00006 0.00038 1.83040 A25 1.92612 0.00003 0.00023 -0.00006 0.00017 1.92629 A26 1.92843 -0.00003 -0.00036 0.00019 -0.00017 1.92826 A27 1.92341 0.00003 0.00021 -0.00015 0.00006 1.92347 A28 1.89096 -0.00001 -0.00007 0.00003 -0.00004 1.89093 A29 1.90007 -0.00002 -0.00007 0.00005 -0.00001 1.90006 A30 1.89407 0.00000 0.00005 -0.00006 -0.00001 1.89405 A31 1.90595 0.00004 0.00017 -0.00005 0.00012 1.90607 A32 1.94664 -0.00009 0.00003 -0.00027 -0.00024 1.94640 A33 1.92721 -0.00001 -0.00021 0.00009 -0.00012 1.92710 A34 1.89307 0.00004 0.00013 0.00004 0.00017 1.89324 A35 1.88981 -0.00001 -0.00017 0.00017 0.00000 1.88981 A36 1.89999 0.00004 0.00005 0.00003 0.00008 1.90007 A37 1.98213 0.00018 0.00114 -0.00066 0.00049 1.98261 A38 1.91596 -0.00001 0.00086 -0.00016 0.00070 1.91666 A39 1.77911 0.00028 0.00134 0.00002 0.00136 1.78046 D1 0.91440 0.00001 0.00055 -0.00113 -0.00058 0.91382 D2 -3.12953 0.00000 0.00055 -0.00139 -0.00084 -3.13038 D3 -1.16127 -0.00003 0.00022 -0.00109 -0.00087 -1.16214 D4 -1.17959 0.00001 0.00077 -0.00126 -0.00049 -1.18007 D5 1.05967 0.00001 0.00077 -0.00152 -0.00075 1.05892 D6 3.02793 -0.00002 0.00044 -0.00121 -0.00077 3.02716 D7 3.02310 0.00001 0.00070 -0.00121 -0.00051 3.02258 D8 -1.02084 0.00001 0.00069 -0.00147 -0.00078 -1.02161 D9 0.94743 -0.00003 0.00037 -0.00117 -0.00080 0.94663 D10 0.89936 -0.00001 0.00245 0.00136 0.00381 0.90317 D11 -1.08844 0.00000 0.00281 0.00102 0.00382 -1.08462 D12 3.01701 0.00002 0.00300 0.00162 0.00462 3.02163 D13 -1.31395 0.00005 0.00282 0.00180 0.00462 -1.30933 D14 2.98143 0.00005 0.00318 0.00145 0.00463 2.98606 D15 0.80370 0.00008 0.00337 0.00205 0.00542 0.80912 D16 2.96101 -0.00007 0.00206 0.00155 0.00361 2.96462 D17 0.97321 -0.00006 0.00242 0.00120 0.00362 0.97683 D18 -1.20452 -0.00004 0.00261 0.00180 0.00441 -1.20011 D19 -1.19875 -0.00003 0.00090 -0.00209 -0.00119 -1.19994 D20 2.99236 -0.00005 0.00061 -0.00194 -0.00133 2.99102 D21 0.87733 -0.00003 0.00067 -0.00186 -0.00118 0.87614 D22 1.00470 -0.00006 0.00074 -0.00250 -0.00176 1.00294 D23 -1.08738 -0.00008 0.00044 -0.00234 -0.00190 -1.08928 D24 3.08078 -0.00005 0.00051 -0.00226 -0.00175 3.07903 D25 3.06957 0.00007 0.00168 -0.00244 -0.00076 3.06881 D26 0.97749 0.00005 0.00139 -0.00229 -0.00090 0.97660 D27 -1.13754 0.00008 0.00145 -0.00220 -0.00075 -1.13829 D28 0.97995 -0.00003 -0.00484 -0.00417 -0.00901 0.97093 D29 -1.11236 -0.00002 -0.00480 -0.00407 -0.00887 -1.12123 D30 3.04285 -0.00012 -0.00548 -0.00421 -0.00969 3.03316 D31 -0.91903 -0.00005 -0.00100 -0.00283 -0.00383 -0.92286 D32 -3.03958 -0.00004 -0.00089 -0.00296 -0.00385 -3.04343 D33 1.19940 -0.00011 -0.00133 -0.00277 -0.00410 1.19530 D34 1.18923 0.00003 -0.00037 -0.00254 -0.00291 1.18631 D35 -0.93133 0.00003 -0.00026 -0.00267 -0.00293 -0.93426 D36 -2.97553 -0.00003 -0.00070 -0.00248 -0.00318 -2.97872 D37 -3.09093 -0.00001 -0.00097 -0.00211 -0.00308 -3.09401 D38 1.07170 0.00000 -0.00086 -0.00224 -0.00310 1.06860 D39 -0.97251 -0.00007 -0.00130 -0.00205 -0.00335 -0.97586 D40 1.02943 0.00003 -0.00002 0.00054 0.00052 1.02994 D41 -1.06156 0.00004 0.00015 0.00042 0.00056 -1.06099 D42 3.12853 0.00004 0.00018 0.00047 0.00065 3.12918 D43 -1.10614 -0.00001 -0.00001 0.00041 0.00040 -1.10574 D44 3.08606 0.00000 0.00015 0.00030 0.00045 3.08651 D45 0.99296 0.00000 0.00019 0.00035 0.00054 0.99349 D46 -3.11934 -0.00003 0.00016 0.00018 0.00034 -3.11901 D47 1.07286 -0.00002 0.00032 0.00006 0.00038 1.07324 D48 -1.02024 -0.00002 0.00036 0.00011 0.00047 -1.01978 D49 -1.54343 -0.00003 -0.00023 -0.00114 -0.00137 -1.54480 D50 0.60684 -0.00006 -0.00042 -0.00108 -0.00150 0.60533 D51 2.64212 -0.00006 -0.00055 -0.00085 -0.00140 2.64072 D52 1.70734 -0.00030 -0.01133 -0.00074 -0.01207 1.69528 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.015361 0.001800 NO RMS Displacement 0.003756 0.001200 NO Predicted change in Energy=-4.578345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.336819 -1.234225 -1.365157 2 6 0 2.353706 -1.159289 -0.280082 3 1 0 2.347103 -2.164168 0.140818 4 1 0 3.275264 -0.664388 0.024451 5 6 0 1.145649 -0.392305 0.231498 6 6 0 -0.143568 -0.986778 -0.333674 7 1 0 -0.101534 -2.058001 -0.122200 8 1 0 -0.111686 -0.881879 -1.420352 9 6 0 -1.499712 -0.480670 0.163893 10 1 0 -1.557239 -0.522569 1.253434 11 6 0 -2.621486 -1.312144 -0.436783 12 1 0 -2.503472 -2.360673 -0.165369 13 1 0 -2.612384 -1.236124 -1.524592 14 1 0 -3.585043 -0.961190 -0.073923 15 6 0 1.164879 -0.266762 1.743715 16 1 0 1.000132 -1.248600 2.187181 17 1 0 0.387555 0.406283 2.098084 18 1 0 2.131992 0.102956 2.081996 19 8 0 1.274860 1.014547 -0.232729 20 8 0 1.408401 1.127156 -1.520004 21 8 0 -1.783195 0.857712 -0.233849 22 8 0 -1.269867 1.765643 0.730472 23 1 0 -0.423928 2.018351 0.338403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087790 0.000000 3 H 1.769989 1.089487 0.000000 4 H 1.770989 1.089466 1.767587 0.000000 5 C 2.162642 1.519664 2.142712 2.156885 0.000000 6 C 2.697685 2.503799 2.795502 3.452622 1.528037 7 H 2.858166 2.619315 2.465010 3.656012 2.110713 8 H 2.474343 2.730445 3.182320 3.688657 2.132881 9 C 4.198191 3.937825 4.199129 4.780543 2.647700 10 H 4.746278 4.248832 4.379115 4.988346 2.892564 11 C 5.045070 4.980006 5.074095 5.950125 3.934973 12 H 5.112415 5.004864 4.864200 6.025546 4.165100 13 H 4.951771 5.120230 5.313320 6.114803 4.233048 14 H 6.067148 5.945628 6.056701 6.867429 4.774554 15 C 3.460421 2.511109 2.750833 2.750945 1.517542 16 H 3.795530 2.815587 2.615378 3.192950 2.139887 17 H 4.299411 3.460122 3.778616 3.712836 2.167163 18 H 3.703089 2.687347 2.992373 2.475758 2.154646 19 O 2.732604 2.427286 3.375423 2.624230 1.487090 20 O 2.542058 2.767461 3.804249 3.013329 2.333572 21 O 4.757160 4.602649 5.131422 5.288810 3.218263 22 O 5.138000 4.765158 5.373414 5.202089 3.277260 23 H 4.593810 4.265580 5.021068 4.580358 2.878587 6 7 8 9 10 6 C 0.000000 7 H 1.092706 0.000000 8 H 1.092194 1.751731 0.000000 9 C 1.530635 2.127140 2.144158 0.000000 10 H 2.175515 2.523687 3.060695 1.091862 0.000000 11 C 2.501314 2.646776 2.729768 1.520045 2.147762 12 H 2.735884 2.421318 3.079359 2.156469 2.507386 13 H 2.752365 2.991079 2.527815 2.158641 3.056128 14 H 3.451359 3.652418 3.726039 2.153152 2.462977 15 C 2.558516 2.879927 3.466887 3.105099 2.777723 16 H 2.780524 2.683662 3.792745 3.306453 2.817650 17 H 2.852395 3.352845 3.779946 2.844215 2.314828 18 H 3.493015 3.810099 4.274392 4.148375 3.832522 19 O 2.455082 3.368565 2.632373 3.176670 3.548548 20 O 2.878316 3.791963 2.521273 3.725283 4.382758 21 O 2.469916 3.367763 2.688476 1.424720 2.041627 22 O 3.158603 4.088068 3.602332 2.328038 2.364738 23 H 3.092101 4.114940 3.406177 2.726329 2.928813 11 12 13 14 15 11 C 0.000000 12 H 1.089497 0.000000 13 H 1.090500 1.767472 0.000000 14 H 1.087786 1.771076 1.768076 0.000000 15 C 4.492656 4.635285 5.088144 5.133011 0.000000 16 H 4.472733 4.364222 5.179545 5.120452 1.089867 17 H 4.293352 4.597533 4.982060 4.729603 1.087566 18 H 5.562581 5.710310 6.108168 6.202007 1.089235 19 O 4.542757 5.066798 4.673874 5.248563 2.358004 20 O 4.833585 5.413200 4.663885 5.602394 3.557270 21 O 2.334992 3.298710 2.595712 2.565276 3.723754 22 O 3.558389 4.398954 3.987264 3.666431 3.329462 23 H 4.064772 4.873821 4.341854 4.363522 3.117844 16 17 18 19 20 16 H 0.000000 17 H 1.766869 0.000000 18 H 1.766033 1.770685 0.000000 19 O 3.324647 2.567097 2.631279 0.000000 20 O 4.422005 3.827838 3.814050 1.299073 0.000000 21 O 4.247922 3.217741 4.611018 3.062074 3.451532 22 O 4.044818 2.542690 4.020422 2.822682 3.556040 23 H 4.014834 2.520664 3.638899 2.054189 2.757777 21 22 23 21 O 0.000000 22 O 1.420479 0.000000 23 H 1.876742 0.966018 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 2.346281 -1.232611 -1.345961 2 6 0 2.358334 -1.150128 -0.261369 3 1 0 2.353210 -2.152093 0.166443 4 1 0 3.276984 -0.650121 0.043608 5 6 0 1.145641 -0.383588 0.239801 6 6 0 -0.139238 -0.986168 -0.326664 7 1 0 -0.094624 -2.055761 -0.107607 8 1 0 -0.103099 -0.888672 -1.413898 9 6 0 -1.499110 -0.481078 0.161676 10 1 0 -1.561111 -0.515639 1.251229 11 6 0 -2.615629 -1.320349 -0.437947 12 1 0 -2.495363 -2.366586 -0.158789 13 1 0 -2.602171 -1.251815 -1.526208 14 1 0 -3.581846 -0.970054 -0.081584 15 6 0 1.158064 -0.247542 1.751181 16 1 0 0.994628 -1.226828 2.200734 17 1 0 0.377068 0.425387 2.097610 18 1 0 2.122532 0.127668 2.090963 19 8 0 1.272249 1.020440 -0.233602 20 8 0 1.410869 1.124592 -1.521052 21 8 0 -1.785248 0.853589 -0.246508 22 8 0 -1.278954 1.769835 0.713659 23 1 0 -0.432189 2.022597 0.323415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7538039 0.9915017 0.8758446 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.7540031217 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.7374991973 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 0.000045 0.000440 Ang= 0.05 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) = -537.185735021 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.000016804 -0.000011327 0.000024121 2 6 0.000022088 -0.000056212 -0.000018036 3 1 -0.000001186 0.000011828 0.000008896 4 1 0.000000557 -0.000005565 -0.000007169 5 6 0.000062161 0.000177511 -0.000040686 6 6 -0.000011173 -0.000018993 -0.000024382 7 1 -0.000000502 0.000009520 0.000004754 8 1 -0.000005838 0.000003167 0.000012209 9 6 -0.000010209 -0.000000352 -0.000006718 10 1 0.000009618 0.000012866 -0.000015513 11 6 -0.000021230 -0.000016768 0.000013584 12 1 -0.000006947 0.000002569 -0.000005095 13 1 -0.000001007 -0.000000291 0.000010618 14 1 -0.000006196 -0.000008132 -0.000006185 15 6 -0.000004066 -0.000035173 0.000038401 16 1 -0.000010659 0.000012588 0.000006231 17 1 -0.000001170 -0.000003742 0.000002543 18 1 -0.000010079 -0.000006863 0.000000504 19 8 -0.000009154 -0.000135312 0.000085720 20 8 -0.000019228 0.000071043 -0.000092260 21 8 0.000013378 -0.000006757 -0.000015300 22 8 0.000008750 0.000045091 0.000035874 23 1 -0.000014710 -0.000040698 -0.000012113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177511 RMS 0.000036977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150937 RMS 0.000024589 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -4.24D-06 DEPred=-4.58D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 3.3793D-01 7.9781D-02 Trust test= 9.27D-01 RLast= 2.66D-02 DXMaxT set to 2.01D-01 ITU= 1 1 1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00303 0.00349 0.00362 0.00368 0.00396 Eigenvalues --- 0.00963 0.01478 0.02618 0.03388 0.03832 Eigenvalues --- 0.04457 0.04702 0.05249 0.05578 0.05626 Eigenvalues --- 0.05636 0.05662 0.05763 0.05795 0.06352 Eigenvalues --- 0.07328 0.08398 0.09471 0.13371 0.15879 Eigenvalues --- 0.15926 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16041 0.16090 0.16486 0.16920 Eigenvalues --- 0.17244 0.19107 0.20315 0.24907 0.25656 Eigenvalues --- 0.28334 0.28867 0.29515 0.29690 0.31545 Eigenvalues --- 0.32514 0.33850 0.34032 0.34114 0.34142 Eigenvalues --- 0.34165 0.34190 0.34225 0.34229 0.34327 Eigenvalues --- 0.34443 0.34571 0.36029 0.38974 0.39788 Eigenvalues --- 0.47079 0.52138 0.58580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.83391951D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67014 0.16050 0.09386 0.05163 0.02387 Iteration 1 RMS(Cart)= 0.00126090 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05563 -0.00002 -0.00005 -0.00001 -0.00006 2.05556 R2 2.05883 -0.00001 -0.00006 0.00003 -0.00003 2.05880 R3 2.05879 0.00000 -0.00007 0.00005 -0.00001 2.05878 R4 2.87175 0.00006 0.00004 0.00005 0.00009 2.87184 R5 2.88757 0.00005 -0.00006 0.00024 0.00017 2.88775 R6 2.86774 0.00004 0.00003 0.00006 0.00009 2.86782 R7 2.81019 -0.00006 0.00020 -0.00042 -0.00022 2.80997 R8 2.06491 -0.00001 -0.00005 0.00001 -0.00003 2.06488 R9 2.06395 -0.00001 -0.00006 0.00001 -0.00005 2.06390 R10 2.89248 0.00002 -0.00005 0.00014 0.00009 2.89257 R11 2.06332 -0.00002 -0.00005 -0.00001 -0.00006 2.06326 R12 2.87247 0.00003 0.00006 0.00000 0.00006 2.87253 R13 2.69233 -0.00001 -0.00006 0.00006 0.00000 2.69233 R14 2.05885 0.00000 -0.00007 0.00005 -0.00002 2.05883 R15 2.06075 -0.00001 -0.00006 0.00003 -0.00004 2.06071 R16 2.05562 0.00000 -0.00006 0.00005 -0.00001 2.05561 R17 2.05955 -0.00001 -0.00006 0.00003 -0.00002 2.05953 R18 2.05520 0.00000 -0.00006 0.00003 -0.00003 2.05517 R19 2.05836 -0.00001 -0.00006 0.00003 -0.00003 2.05832 R20 2.45489 0.00010 -0.00031 0.00043 0.00013 2.45502 R21 2.68432 0.00002 -0.00020 0.00026 0.00006 2.68437 R22 1.82551 -0.00002 -0.00014 0.00008 -0.00005 1.82545 A1 1.89835 0.00000 -0.00007 0.00009 0.00002 1.89837 A2 1.89996 -0.00002 -0.00002 0.00000 -0.00002 1.89994 A3 1.93716 0.00003 0.00000 0.00015 0.00015 1.93731 A4 1.89243 0.00000 -0.00005 0.00001 -0.00004 1.89240 A5 1.90778 -0.00002 0.00005 -0.00018 -0.00013 1.90765 A6 1.92737 0.00001 0.00008 -0.00006 0.00002 1.92739 A7 1.92820 0.00001 0.00006 -0.00012 -0.00006 1.92814 A8 1.94673 -0.00001 0.00005 -0.00029 -0.00024 1.94649 A9 1.87896 0.00003 -0.00011 0.00043 0.00032 1.87928 A10 1.99484 -0.00002 -0.00001 -0.00023 -0.00025 1.99459 A11 1.90276 -0.00001 0.00006 0.00008 0.00014 1.90289 A12 1.80463 0.00000 -0.00006 0.00021 0.00015 1.80478 A13 1.85184 -0.00001 -0.00009 -0.00003 -0.00012 1.85172 A14 1.88179 0.00001 0.00007 0.00000 0.00006 1.88185 A15 2.09284 -0.00001 0.00019 -0.00006 0.00013 2.09297 A16 1.86042 0.00000 -0.00011 0.00014 0.00003 1.86045 A17 1.87059 0.00000 -0.00006 -0.00003 -0.00010 1.87049 A18 1.89393 0.00000 -0.00004 0.00002 -0.00002 1.89391 A19 1.93732 -0.00001 -0.00005 -0.00001 -0.00006 1.93726 A20 1.92253 0.00003 0.00008 -0.00003 0.00005 1.92258 A21 1.97812 -0.00002 0.00006 -0.00004 0.00002 1.97814 A22 1.91182 -0.00001 -0.00005 -0.00001 -0.00006 1.91176 A23 1.87984 0.00000 -0.00006 -0.00001 -0.00007 1.87976 A24 1.83040 0.00001 0.00002 0.00010 0.00012 1.83052 A25 1.92629 0.00001 0.00004 0.00002 0.00005 1.92635 A26 1.92826 0.00000 -0.00008 0.00004 -0.00003 1.92823 A27 1.92347 0.00002 0.00007 0.00001 0.00008 1.92355 A28 1.89093 0.00000 -0.00002 -0.00002 -0.00003 1.89089 A29 1.90006 -0.00001 -0.00003 -0.00001 -0.00003 1.90003 A30 1.89405 -0.00001 0.00001 -0.00005 -0.00004 1.89401 A31 1.90607 0.00001 0.00003 0.00003 0.00006 1.90613 A32 1.94640 0.00000 0.00010 -0.00014 -0.00004 1.94636 A33 1.92710 0.00001 -0.00003 0.00007 0.00004 1.92713 A34 1.89324 -0.00001 -0.00002 -0.00005 -0.00007 1.89317 A35 1.88981 0.00000 -0.00007 0.00008 0.00001 1.88982 A36 1.90007 0.00000 -0.00002 0.00002 0.00000 1.90007 A37 1.98261 0.00015 0.00032 0.00016 0.00048 1.98309 A38 1.91666 -0.00002 0.00013 0.00001 0.00015 1.91681 A39 1.78046 -0.00007 0.00012 -0.00018 -0.00006 1.78040 D1 0.91382 0.00001 0.00038 -0.00088 -0.00050 0.91332 D2 -3.13038 -0.00002 0.00045 -0.00151 -0.00106 -3.13144 D3 -1.16214 0.00000 0.00034 -0.00117 -0.00082 -1.16296 D4 -1.18007 0.00001 0.00043 -0.00096 -0.00053 -1.18060 D5 1.05892 -0.00002 0.00050 -0.00159 -0.00109 1.05783 D6 3.02716 -0.00001 0.00040 -0.00125 -0.00085 3.02630 D7 3.02258 0.00002 0.00041 -0.00083 -0.00041 3.02217 D8 -1.02161 -0.00001 0.00048 -0.00146 -0.00098 -1.02259 D9 0.94663 0.00000 0.00038 -0.00111 -0.00074 0.94589 D10 0.90317 -0.00002 -0.00026 -0.00017 -0.00043 0.90274 D11 -1.08462 -0.00002 -0.00013 -0.00031 -0.00044 -1.08506 D12 3.02163 -0.00002 -0.00029 -0.00028 -0.00057 3.02106 D13 -1.30933 0.00001 -0.00037 0.00051 0.00014 -1.30919 D14 2.98606 0.00000 -0.00024 0.00037 0.00014 2.98619 D15 0.80912 0.00000 -0.00040 0.00040 0.00000 0.80912 D16 2.96462 0.00002 -0.00032 0.00033 0.00001 2.96463 D17 0.97683 0.00002 -0.00019 0.00019 0.00000 0.97683 D18 -1.20011 0.00002 -0.00035 0.00022 -0.00013 -1.20024 D19 -1.19994 0.00001 0.00069 -0.00116 -0.00047 -1.20041 D20 2.99102 0.00001 0.00063 -0.00102 -0.00039 2.99063 D21 0.87614 0.00001 0.00061 -0.00100 -0.00039 0.87575 D22 1.00294 -0.00001 0.00081 -0.00176 -0.00095 1.00199 D23 -1.08928 0.00000 0.00074 -0.00162 -0.00088 -1.09015 D24 3.07903 0.00000 0.00072 -0.00160 -0.00088 3.07815 D25 3.06881 -0.00002 0.00083 -0.00164 -0.00082 3.06800 D26 0.97660 -0.00002 0.00076 -0.00150 -0.00074 0.97585 D27 -1.13829 -0.00002 0.00074 -0.00148 -0.00074 -1.13903 D28 0.97093 0.00003 0.00121 0.00394 0.00514 0.97608 D29 -1.12123 0.00001 0.00116 0.00379 0.00495 -1.11628 D30 3.03316 0.00003 0.00119 0.00390 0.00508 3.03825 D31 -0.92286 0.00002 0.00081 0.00037 0.00118 -0.92168 D32 -3.04343 0.00002 0.00086 0.00040 0.00126 -3.04217 D33 1.19530 0.00000 0.00074 0.00032 0.00106 1.19636 D34 1.18631 0.00001 0.00078 0.00025 0.00103 1.18734 D35 -0.93426 0.00001 0.00082 0.00029 0.00111 -0.93315 D36 -2.97872 -0.00001 0.00070 0.00020 0.00091 -2.97781 D37 -3.09401 0.00001 0.00060 0.00041 0.00101 -3.09300 D38 1.06860 0.00001 0.00065 0.00044 0.00109 1.06969 D39 -0.97586 -0.00001 0.00053 0.00036 0.00088 -0.97497 D40 1.02994 0.00000 -0.00018 0.00009 -0.00009 1.02985 D41 -1.06099 0.00000 -0.00014 0.00008 -0.00006 -1.06106 D42 3.12918 0.00000 -0.00015 0.00010 -0.00004 3.12913 D43 -1.10574 0.00000 -0.00014 0.00013 -0.00001 -1.10575 D44 3.08651 0.00000 -0.00009 0.00011 0.00002 3.08653 D45 0.99349 0.00000 -0.00010 0.00014 0.00004 0.99353 D46 -3.11901 -0.00001 -0.00005 0.00009 0.00004 -3.11897 D47 1.07324 0.00000 0.00000 0.00007 0.00007 1.07331 D48 -1.01978 0.00000 -0.00001 0.00010 0.00009 -1.01969 D49 -1.54480 0.00002 0.00048 -0.00116 -0.00068 -1.54547 D50 0.60533 0.00000 0.00041 -0.00120 -0.00079 0.60454 D51 2.64072 -0.00001 0.00033 -0.00117 -0.00083 2.63989 D52 1.69528 -0.00003 -0.00021 -0.00355 -0.00376 1.69151 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008522 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-5.027314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.337269 -1.235198 -1.364798 2 6 0 2.354018 -1.159677 -0.279794 3 1 0 2.347030 -2.164301 0.141665 4 1 0 3.275713 -0.664952 0.024584 5 6 0 1.146126 -0.392095 0.231417 6 6 0 -0.143232 -0.986135 -0.334138 7 1 0 -0.101371 -2.057394 -0.122908 8 1 0 -0.111239 -0.880962 -1.420760 9 6 0 -1.499455 -0.480082 0.163411 10 1 0 -1.556674 -0.521317 1.252961 11 6 0 -2.621187 -1.312314 -0.436370 12 1 0 -2.502808 -2.360633 -0.164343 13 1 0 -2.612415 -1.237003 -1.524212 14 1 0 -3.584775 -0.961457 -0.073512 15 6 0 1.164909 -0.267308 1.743748 16 1 0 0.998899 -1.249140 2.186726 17 1 0 0.388150 0.406373 2.098101 18 1 0 2.132249 0.101228 2.082611 19 8 0 1.275896 1.014770 -0.232244 20 8 0 1.403891 1.128777 -1.520027 21 8 0 -1.783370 0.858015 -0.234982 22 8 0 -1.270955 1.766737 0.729123 23 1 0 -0.423423 2.016954 0.338974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087758 0.000000 3 H 1.769960 1.089470 0.000000 4 H 1.770944 1.089459 1.767543 0.000000 5 C 2.162764 1.519711 2.142648 2.156936 0.000000 6 C 2.697625 2.503863 2.795688 3.452685 1.528130 7 H 2.857492 2.619054 2.464974 3.655864 2.110690 8 H 2.474633 2.730747 3.182958 3.688784 2.132990 9 C 4.198342 3.937961 4.199109 4.780762 2.647917 10 H 4.746060 4.248571 4.378730 4.988136 2.892296 11 C 5.045217 4.980008 5.073775 5.950209 3.935148 12 H 5.112146 5.004436 4.863447 6.025142 4.164911 13 H 4.952251 5.120548 5.313297 6.115232 4.233525 14 H 6.067369 5.945680 6.056356 6.867593 4.774786 15 C 3.460390 2.510981 2.750030 2.751207 1.517587 16 H 3.795360 2.815684 2.614814 3.193746 2.139962 17 H 4.299476 3.459991 3.777991 3.712847 2.167161 18 H 3.703066 2.687010 2.990991 2.475887 2.154699 19 O 2.733414 2.427515 3.375445 2.624252 1.486974 20 O 2.546305 2.770910 3.807242 3.017782 2.333892 21 O 4.757908 4.603376 5.131906 5.289719 3.219044 22 O 5.139592 4.766786 5.374754 5.204006 3.278803 23 H 4.593556 4.264744 5.019685 4.579855 2.877251 6 7 8 9 10 6 C 0.000000 7 H 1.092688 0.000000 8 H 1.092169 1.751716 0.000000 9 C 1.530681 2.127094 2.144166 0.000000 10 H 2.175490 2.523976 3.060623 1.091831 0.000000 11 C 2.501420 2.646295 2.730371 1.520075 2.147721 12 H 2.735995 2.420861 3.080196 2.156527 2.507390 13 H 2.752467 2.990324 2.528507 2.158629 3.056058 14 H 3.451485 3.652071 3.726528 2.153233 2.463017 15 C 2.558429 2.879632 3.466877 3.105089 2.777122 16 H 2.779999 2.682961 3.792350 3.305606 2.816486 17 H 2.852583 3.353007 3.780080 2.844623 2.314564 18 H 3.492972 3.809596 4.274523 4.148557 3.831975 19 O 2.455184 3.368532 2.632587 3.177059 3.548077 20 O 2.876243 3.790704 2.518833 3.721802 4.379180 21 O 2.469974 3.367683 2.688146 1.424720 2.041549 22 O 3.159207 4.088748 3.602395 2.328184 2.364579 23 H 3.090329 4.113072 3.404708 2.724676 2.926167 11 12 13 14 15 11 C 0.000000 12 H 1.089488 0.000000 13 H 1.090481 1.767428 0.000000 14 H 1.087781 1.771044 1.768033 0.000000 15 C 4.492158 4.634110 5.088030 5.132619 0.000000 16 H 4.470979 4.361754 5.178108 5.118741 1.089854 17 H 4.293429 4.597022 4.982492 4.729798 1.087551 18 H 5.562241 5.709056 6.108344 6.201817 1.089217 19 O 4.543594 5.067205 4.675321 5.249457 2.358090 20 O 4.830579 5.410744 4.661292 5.598953 3.557864 21 O 2.335128 3.298829 2.595868 2.565465 3.724792 22 O 3.558379 4.398970 3.987417 3.666202 3.331702 23 H 4.063908 4.872416 4.341818 4.362938 3.116736 16 17 18 19 20 16 H 0.000000 17 H 1.766803 0.000000 18 H 1.766017 1.770660 0.000000 19 O 3.324670 2.566856 2.631816 0.000000 20 O 4.422502 3.826807 3.816460 1.299140 0.000000 21 O 4.248034 3.219123 4.612595 3.063280 3.447214 22 O 4.046277 2.545058 4.023387 2.824204 3.552530 23 H 4.013049 2.519355 3.638920 2.053862 2.753874 21 22 23 21 O 0.000000 22 O 1.420509 0.000000 23 H 1.876705 0.965989 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 2.347052 -1.230756 -1.348229 2 6 0 2.359466 -1.149130 -0.263609 3 1 0 2.354736 -2.151411 0.163423 4 1 0 3.278127 -0.649188 0.041418 5 6 0 1.146758 -0.383349 0.238826 6 6 0 -0.138208 -0.985466 -0.328181 7 1 0 -0.093051 -2.055364 -0.110820 8 1 0 -0.102563 -0.886224 -1.415247 9 6 0 -1.498196 -0.481853 0.161502 10 1 0 -1.559320 -0.517238 1.251046 11 6 0 -2.614503 -1.321705 -0.437779 12 1 0 -2.493143 -2.368032 -0.159467 13 1 0 -2.601960 -1.252420 -1.525984 14 1 0 -3.580768 -0.972529 -0.080462 15 6 0 1.159425 -0.250070 1.750496 16 1 0 0.995509 -1.230049 2.198330 17 1 0 0.378787 0.422591 2.098199 18 1 0 2.124083 0.124052 2.090881 19 8 0 1.272893 1.021400 -0.232199 20 8 0 1.405254 1.128723 -1.520114 21 8 0 -1.785722 0.852907 -0.245406 22 8 0 -1.280374 1.768942 0.715504 23 1 0 -0.432353 2.020229 0.327110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7532229 0.9917823 0.8758287 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.7414102190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.7249033676 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000654 -0.000268 -0.000351 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185734984 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.000003218 -0.000001182 -0.000020606 2 6 0.000014081 0.000017430 -0.000017747 3 1 0.000003566 -0.000002708 -0.000002627 4 1 0.000003066 0.000000178 -0.000001026 5 6 -0.000031820 0.000079399 -0.000070641 6 6 -0.000006834 -0.000022562 -0.000018830 7 1 0.000003723 0.000000153 0.000004586 8 1 -0.000004804 0.000002406 0.000008121 9 6 -0.000012249 -0.000011720 0.000022460 10 1 0.000003712 0.000010349 0.000004456 11 6 -0.000005423 -0.000007365 0.000002244 12 1 -0.000001591 -0.000002111 -0.000000075 13 1 -0.000001622 -0.000000385 -0.000004544 14 1 -0.000002586 0.000001510 0.000000084 15 6 0.000004706 0.000011488 0.000003308 16 1 -0.000007400 0.000006566 -0.000003495 17 1 -0.000014763 0.000007272 0.000012394 18 1 -0.000001764 0.000002933 0.000008768 19 8 -0.000044496 -0.000049851 0.000126169 20 8 0.000046761 -0.000042915 -0.000042172 21 8 0.000021931 0.000012617 -0.000013439 22 8 0.000017333 -0.000037826 0.000033865 23 1 0.000013256 0.000026325 -0.000031253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126169 RMS 0.000026436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137919 RMS 0.000027987 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= 3.69D-08 DEPred=-5.03D-07 R=-7.33D-02 Trust test=-7.33D-02 RLast= 1.07D-02 DXMaxT set to 1.00D-01 ITU= -1 1 1 1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00308 0.00334 0.00358 0.00391 0.00706 Eigenvalues --- 0.01023 0.01631 0.02739 0.03369 0.03700 Eigenvalues --- 0.04455 0.04743 0.05192 0.05578 0.05624 Eigenvalues --- 0.05635 0.05654 0.05754 0.05784 0.06326 Eigenvalues --- 0.07360 0.08383 0.09468 0.13406 0.15765 Eigenvalues --- 0.15905 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16041 0.16161 0.16564 0.16933 Eigenvalues --- 0.17502 0.18970 0.20361 0.24994 0.26644 Eigenvalues --- 0.28317 0.28843 0.29442 0.29842 0.31220 Eigenvalues --- 0.32550 0.33849 0.34020 0.34113 0.34147 Eigenvalues --- 0.34165 0.34195 0.34225 0.34242 0.34312 Eigenvalues --- 0.34506 0.34590 0.35913 0.38474 0.39765 Eigenvalues --- 0.48557 0.52066 0.58039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.87715682D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47346 0.50951 0.00379 0.00635 0.00690 Iteration 1 RMS(Cart)= 0.00100725 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00002 0.00003 -0.00003 0.00000 2.05557 R2 2.05880 0.00000 0.00001 -0.00002 -0.00001 2.05879 R3 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R4 2.87184 0.00003 -0.00003 0.00011 0.00008 2.87192 R5 2.88775 -0.00001 -0.00008 0.00013 0.00006 2.88780 R6 2.86782 0.00002 -0.00003 0.00010 0.00007 2.86789 R7 2.80997 -0.00011 0.00013 -0.00045 -0.00032 2.80965 R8 2.06488 0.00000 0.00002 -0.00003 -0.00001 2.06487 R9 2.06390 -0.00001 0.00002 -0.00005 -0.00003 2.06387 R10 2.89257 -0.00003 -0.00004 0.00003 -0.00001 2.89256 R11 2.06326 0.00000 0.00003 -0.00004 -0.00001 2.06325 R12 2.87253 0.00001 -0.00001 0.00004 0.00003 2.87255 R13 2.69233 -0.00001 0.00000 -0.00003 -0.00003 2.69230 R14 2.05883 0.00000 0.00000 -0.00001 0.00000 2.05883 R15 2.06071 0.00000 0.00002 -0.00002 -0.00001 2.06071 R16 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R17 2.05953 -0.00001 0.00001 -0.00003 -0.00002 2.05951 R18 2.05517 0.00002 0.00001 0.00001 0.00002 2.05519 R19 2.05832 0.00000 0.00001 -0.00002 -0.00001 2.05831 R20 2.45502 0.00004 -0.00009 0.00020 0.00010 2.45512 R21 2.68437 0.00000 -0.00005 0.00005 0.00000 2.68438 R22 1.82545 0.00003 0.00002 -0.00001 0.00001 1.82546 A1 1.89837 0.00000 -0.00002 0.00003 0.00001 1.89838 A2 1.89994 0.00000 0.00001 -0.00003 -0.00003 1.89991 A3 1.93731 0.00000 -0.00008 0.00016 0.00008 1.93739 A4 1.89240 0.00000 0.00001 -0.00003 -0.00002 1.89238 A5 1.90765 0.00001 0.00007 -0.00012 -0.00004 1.90761 A6 1.92739 0.00000 0.00000 -0.00001 -0.00001 1.92738 A7 1.92814 0.00002 0.00004 0.00003 0.00006 1.92820 A8 1.94649 0.00004 0.00012 -0.00009 0.00003 1.94652 A9 1.87928 -0.00003 -0.00017 0.00022 0.00005 1.87933 A10 1.99459 -0.00004 0.00013 -0.00037 -0.00024 1.99435 A11 1.90289 0.00003 -0.00006 0.00019 0.00013 1.90302 A12 1.80478 -0.00001 -0.00008 0.00007 -0.00001 1.80477 A13 1.85172 0.00004 0.00007 -0.00005 0.00002 1.85174 A14 1.88185 0.00005 -0.00004 0.00014 0.00011 1.88196 A15 2.09297 -0.00014 -0.00005 -0.00025 -0.00030 2.09267 A16 1.86045 -0.00002 -0.00003 0.00013 0.00011 1.86055 A17 1.87049 0.00004 0.00006 -0.00002 0.00004 1.87053 A18 1.89391 0.00004 -0.00001 0.00008 0.00007 1.89398 A19 1.93726 -0.00001 0.00002 -0.00011 -0.00009 1.93717 A20 1.92258 0.00004 -0.00001 0.00016 0.00015 1.92273 A21 1.97814 -0.00006 -0.00002 -0.00015 -0.00017 1.97798 A22 1.91176 -0.00001 0.00002 0.00003 0.00005 1.91182 A23 1.87976 0.00001 0.00002 -0.00012 -0.00010 1.87966 A24 1.83052 0.00003 -0.00004 0.00021 0.00017 1.83069 A25 1.92635 0.00000 -0.00002 0.00003 0.00002 1.92636 A26 1.92823 0.00000 0.00001 -0.00001 0.00000 1.92823 A27 1.92355 0.00000 -0.00003 0.00006 0.00003 1.92358 A28 1.89089 0.00000 0.00001 -0.00003 -0.00002 1.89088 A29 1.90003 0.00000 0.00001 -0.00002 -0.00001 1.90002 A30 1.89401 0.00000 0.00002 -0.00004 -0.00002 1.89399 A31 1.90613 -0.00001 -0.00002 0.00002 0.00000 1.90613 A32 1.94636 0.00001 0.00003 -0.00006 -0.00003 1.94633 A33 1.92713 0.00001 -0.00002 0.00010 0.00008 1.92721 A34 1.89317 -0.00001 0.00003 -0.00010 -0.00007 1.89310 A35 1.88982 0.00000 -0.00002 0.00005 0.00003 1.88985 A36 1.90007 -0.00001 -0.00001 0.00000 -0.00001 1.90006 A37 1.98309 -0.00011 -0.00018 0.00015 -0.00003 1.98306 A38 1.91681 -0.00004 -0.00003 -0.00006 -0.00009 1.91672 A39 1.78040 -0.00001 0.00010 -0.00023 -0.00013 1.78027 D1 0.91332 0.00002 0.00028 -0.00048 -0.00020 0.91312 D2 -3.13144 0.00000 0.00057 -0.00102 -0.00045 -3.13189 D3 -1.16296 -0.00001 0.00044 -0.00086 -0.00042 -1.16338 D4 -1.18060 0.00001 0.00030 -0.00054 -0.00024 -1.18084 D5 1.05783 0.00000 0.00059 -0.00108 -0.00049 1.05734 D6 3.02630 -0.00001 0.00046 -0.00092 -0.00046 3.02584 D7 3.02217 0.00001 0.00024 -0.00043 -0.00019 3.02198 D8 -1.02259 0.00000 0.00053 -0.00097 -0.00044 -1.02302 D9 0.94589 -0.00001 0.00040 -0.00081 -0.00041 0.94548 D10 0.90274 0.00002 0.00028 -0.00069 -0.00041 0.90234 D11 -1.08506 0.00000 0.00030 -0.00089 -0.00058 -1.08564 D12 3.02106 0.00002 0.00039 -0.00093 -0.00055 3.02051 D13 -1.30919 -0.00001 -0.00001 -0.00030 -0.00031 -1.30950 D14 2.98619 -0.00003 0.00001 -0.00049 -0.00048 2.98571 D15 0.80912 -0.00001 0.00009 -0.00054 -0.00045 0.80868 D16 2.96463 0.00001 0.00006 -0.00029 -0.00023 2.96440 D17 0.97683 -0.00001 0.00007 -0.00049 -0.00041 0.97642 D18 -1.20024 0.00000 0.00016 -0.00053 -0.00037 -1.20061 D19 -1.20041 -0.00002 0.00027 -0.00073 -0.00046 -1.20087 D20 2.99063 -0.00001 0.00022 -0.00057 -0.00035 2.99028 D21 0.87575 -0.00001 0.00023 -0.00060 -0.00037 0.87538 D22 1.00199 0.00000 0.00052 -0.00107 -0.00054 1.00145 D23 -1.09015 0.00001 0.00048 -0.00091 -0.00043 -1.09059 D24 3.07815 0.00000 0.00048 -0.00094 -0.00046 3.07769 D25 3.06800 0.00001 0.00046 -0.00098 -0.00052 3.06748 D26 0.97585 0.00001 0.00042 -0.00083 -0.00041 0.97544 D27 -1.13903 0.00001 0.00042 -0.00085 -0.00043 -1.13946 D28 0.97608 -0.00004 -0.00266 -0.00103 -0.00369 0.97239 D29 -1.11628 -0.00005 -0.00256 -0.00130 -0.00387 -1.12014 D30 3.03825 -0.00001 -0.00264 -0.00100 -0.00364 3.03461 D31 -0.92168 0.00002 -0.00066 0.00095 0.00029 -0.92139 D32 -3.04217 0.00000 -0.00070 0.00089 0.00018 -3.04198 D33 1.19636 -0.00002 -0.00063 0.00061 -0.00003 1.19633 D34 1.18734 0.00000 -0.00056 0.00069 0.00013 1.18747 D35 -0.93315 -0.00001 -0.00060 0.00062 0.00003 -0.93312 D36 -2.97781 -0.00003 -0.00053 0.00035 -0.00018 -2.97799 D37 -3.09300 0.00003 -0.00057 0.00088 0.00031 -3.09269 D38 1.06969 0.00001 -0.00061 0.00081 0.00021 1.06989 D39 -0.97497 -0.00001 -0.00054 0.00053 0.00000 -0.97497 D40 1.02985 0.00001 0.00004 -0.00001 0.00003 1.02988 D41 -1.06106 0.00001 0.00003 0.00001 0.00004 -1.06102 D42 3.12913 0.00001 0.00002 0.00003 0.00004 3.12918 D43 -1.10575 0.00000 0.00000 0.00001 0.00001 -1.10574 D44 3.08653 0.00000 -0.00001 0.00003 0.00002 3.08655 D45 0.99353 0.00000 -0.00002 0.00004 0.00003 0.99356 D46 -3.11897 -0.00001 -0.00002 0.00003 0.00001 -3.11896 D47 1.07331 -0.00002 -0.00003 0.00005 0.00002 1.07333 D48 -1.01969 -0.00001 -0.00004 0.00006 0.00003 -1.01966 D49 -1.54547 0.00005 0.00046 0.00034 0.00079 -1.54468 D50 0.60454 0.00001 0.00048 0.00001 0.00050 0.60504 D51 2.63989 0.00002 0.00050 0.00009 0.00059 2.64048 D52 1.69151 0.00005 0.00188 -0.00050 0.00138 1.69289 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008116 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-3.457926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.337370 -1.235141 -1.364883 2 6 0 2.353981 -1.159307 -0.279897 3 1 0 2.347199 -2.163804 0.141856 4 1 0 3.275541 -0.664289 0.024416 5 6 0 1.145850 -0.391871 0.231090 6 6 0 -0.143400 -0.986125 -0.334566 7 1 0 -0.101250 -2.057424 -0.123631 8 1 0 -0.111679 -0.880543 -1.421143 9 6 0 -1.499519 -0.480414 0.163602 10 1 0 -1.556189 -0.521836 1.253166 11 6 0 -2.621499 -1.312586 -0.435836 12 1 0 -2.502968 -2.360956 -0.164074 13 1 0 -2.613219 -1.237072 -1.523665 14 1 0 -3.584955 -0.961852 -0.072504 15 6 0 1.164177 -0.267230 1.743474 16 1 0 0.997664 -1.249035 2.186301 17 1 0 0.387457 0.406628 2.097612 18 1 0 2.131478 0.100999 2.082765 19 8 0 1.275524 1.014904 -0.232323 20 8 0 1.408186 1.128778 -1.519701 21 8 0 -1.783478 0.857813 -0.234273 22 8 0 -1.269823 1.766137 0.729550 23 1 0 -0.423203 2.017107 0.337895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087759 0.000000 3 H 1.769964 1.089465 0.000000 4 H 1.770929 1.089460 1.767528 0.000000 5 C 2.162857 1.519752 2.142649 2.156968 0.000000 6 C 2.697736 2.503976 2.795888 3.452768 1.528159 7 H 2.857223 2.619006 2.465097 3.655881 2.110723 8 H 2.475227 2.731233 3.183678 3.689128 2.133085 9 C 4.198523 3.937899 4.198990 4.780626 2.647711 10 H 4.745818 4.248068 4.378071 4.987558 2.891807 11 C 5.045741 4.980282 5.074077 5.950395 3.935152 12 H 5.112560 5.004730 4.863803 6.025394 4.165011 13 H 4.953135 5.121141 5.313994 6.115728 4.233689 14 H 6.067855 5.945836 6.056491 6.867630 4.774679 15 C 3.460508 2.511069 2.749857 2.751487 1.517622 16 H 3.795512 2.815986 2.614919 3.194432 2.139985 17 H 4.299585 3.460046 3.777921 3.712955 2.167179 18 H 3.703233 2.687016 2.990484 2.476156 2.154782 19 O 2.733663 2.427453 3.375305 2.624057 1.486804 20 O 2.544694 2.768931 3.805734 3.014366 2.333766 21 O 4.758164 4.603197 5.131679 5.289365 3.218577 22 O 5.138692 4.765413 5.373329 5.202357 3.277337 23 H 4.593184 4.264274 5.019320 4.579177 2.876893 6 7 8 9 10 6 C 0.000000 7 H 1.092681 0.000000 8 H 1.092155 1.751769 0.000000 9 C 1.530677 2.127115 2.144205 0.000000 10 H 2.175415 2.523975 3.060589 1.091823 0.000000 11 C 2.501560 2.646490 2.730693 1.520090 2.147766 12 H 2.736199 2.421159 3.080601 2.156553 2.507453 13 H 2.752623 2.990494 2.528898 2.158640 3.056086 14 H 3.451603 3.652272 3.726806 2.153270 2.463109 15 C 2.558285 2.879615 3.466808 3.104307 2.775899 16 H 2.779554 2.682703 3.792107 3.304242 2.814556 17 H 2.852553 3.353253 3.779891 2.843926 2.313632 18 H 3.492907 3.809469 4.274640 4.147935 3.830802 19 O 2.455182 3.368460 2.632555 3.177042 3.547795 20 O 2.878329 3.792003 2.521324 3.725285 4.381876 21 O 2.469822 3.367601 2.688020 1.424706 2.041461 22 O 3.158500 4.088166 3.601623 2.328100 2.364530 23 H 3.090291 4.113206 3.404062 2.725151 2.927048 11 12 13 14 15 11 C 0.000000 12 H 1.089488 0.000000 13 H 1.090478 1.767415 0.000000 14 H 1.087783 1.771037 1.768017 0.000000 15 C 4.491492 4.633614 5.087584 5.131718 0.000000 16 H 4.469673 4.360626 5.177110 5.117135 1.089845 17 H 4.292769 4.596661 4.981912 4.728868 1.087562 18 H 5.561687 5.708555 6.108103 6.201003 1.089212 19 O 4.543722 5.067355 4.675605 5.249511 2.357974 20 O 4.834602 5.414156 4.665721 5.603264 3.557624 21 O 2.335280 3.298949 2.596063 2.565671 3.723691 22 O 3.558608 4.399103 3.987600 3.666749 3.329711 23 H 4.064237 4.872867 4.341804 4.363405 3.116669 16 17 18 19 20 16 H 0.000000 17 H 1.766759 0.000000 18 H 1.766025 1.770661 0.000000 19 O 3.324510 2.566566 2.632017 0.000000 20 O 4.422326 3.827315 3.815396 1.299195 0.000000 21 O 4.246497 3.217796 4.611758 3.063034 3.451444 22 O 4.044117 2.542918 4.021532 2.822825 3.554868 23 H 4.012873 2.519408 3.639016 2.053103 2.755681 21 22 23 21 O 0.000000 22 O 1.420510 0.000000 23 H 1.876617 0.965994 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 2.346671 -1.232612 -1.346880 2 6 0 2.358413 -1.150466 -0.262291 3 1 0 2.352930 -2.152528 0.165233 4 1 0 3.277132 -0.650834 0.043071 5 6 0 1.145746 -0.383856 0.239104 6 6 0 -0.139235 -0.985374 -0.328585 7 1 0 -0.094680 -2.055301 -0.111279 8 1 0 -0.103198 -0.885966 -1.415609 9 6 0 -1.499024 -0.481018 0.160875 10 1 0 -1.560221 -0.516327 1.250410 11 6 0 -2.615859 -1.320123 -0.438507 12 1 0 -2.495254 -2.366533 -0.160183 13 1 0 -2.603164 -1.250864 -1.526709 14 1 0 -3.581936 -0.970297 -0.081312 15 6 0 1.157226 -0.250432 1.750806 16 1 0 0.991855 -1.230177 2.198592 17 1 0 0.376924 0.423039 2.097732 18 1 0 2.121928 0.122758 2.092073 19 8 0 1.273055 1.020618 -0.231884 20 8 0 1.410864 1.127472 -1.519323 21 8 0 -1.785411 0.854000 -0.245939 22 8 0 -1.278684 1.769466 0.714790 23 1 0 -0.431178 2.020805 0.325295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7536388 0.9915887 0.8756731 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.7416878622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.7251814692 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: "24-mhp-avtz-17ooh-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000311 0.000404 Ang= 0.06 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) = -537.185735323 A.U. after 13 cycles NFock= 13 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 0.000002738 -0.000002903 -0.000005880 2 6 -0.000003199 -0.000001136 -0.000009021 3 1 0.000000418 -0.000004718 0.000002756 4 1 0.000000655 0.000002187 -0.000000598 5 6 0.000018973 0.000024439 -0.000022885 6 6 -0.000009297 0.000001950 -0.000003052 7 1 0.000006452 -0.000004435 -0.000003051 8 1 -0.000001329 0.000000497 -0.000009851 9 6 0.000009453 -0.000006722 0.000018847 10 1 -0.000004274 -0.000005144 0.000007609 11 6 0.000003276 0.000016272 -0.000002668 12 1 0.000003403 0.000000951 0.000003478 13 1 -0.000001351 -0.000000792 -0.000007698 14 1 -0.000000986 0.000002895 0.000002042 15 6 0.000004756 0.000008508 0.000013598 16 1 -0.000002934 -0.000002855 -0.000000563 17 1 0.000001908 0.000001979 0.000006216 18 1 0.000003284 0.000000175 0.000002298 19 8 -0.000008871 -0.000016679 0.000032331 20 8 -0.000006381 -0.000023746 0.000000180 21 8 -0.000017991 0.000003076 -0.000032179 22 8 -0.000009954 -0.000007165 0.000015465 23 1 0.000011250 0.000013365 -0.000007374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032331 RMS 0.000010347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057987 RMS 0.000010417 Search for a local minimum. Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -3.39D-07 DEPred=-3.46D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 7.11D-03 DXMaxT set to 1.00D-01 ITU= 0 -1 1 1 1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00291 0.00324 0.00359 0.00391 0.00802 Eigenvalues --- 0.01051 0.01659 0.02793 0.03429 0.03792 Eigenvalues --- 0.04465 0.04744 0.05380 0.05578 0.05632 Eigenvalues --- 0.05635 0.05684 0.05739 0.05798 0.06447 Eigenvalues --- 0.07461 0.08386 0.09478 0.13380 0.15681 Eigenvalues --- 0.15957 0.15991 0.16000 0.16000 0.16003 Eigenvalues --- 0.16023 0.16079 0.16142 0.16915 0.17337 Eigenvalues --- 0.18056 0.19061 0.20526 0.23269 0.26953 Eigenvalues --- 0.28158 0.28918 0.29363 0.29732 0.30603 Eigenvalues --- 0.32702 0.33855 0.34055 0.34117 0.34150 Eigenvalues --- 0.34160 0.34190 0.34227 0.34235 0.34334 Eigenvalues --- 0.34448 0.34560 0.35737 0.39088 0.39855 Eigenvalues --- 0.50936 0.52110 0.58089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.47053756D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80775 0.08484 0.08710 0.02140 -0.00108 Iteration 1 RMS(Cart)= 0.00029308 RMS(Int)= 0.00000005 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 2.05557 0.00001 0.00001 0.00001 0.00002 2.05559 R2 2.05879 0.00001 0.00001 0.00000 0.00001 2.05880 R3 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 R4 2.87192 0.00001 -0.00001 0.00007 0.00005 2.87197 R5 2.88780 0.00001 -0.00003 0.00010 0.00007 2.88787 R6 2.86789 0.00002 -0.00002 0.00010 0.00008 2.86797 R7 2.80965 -0.00005 0.00009 -0.00031 -0.00021 2.80944 R8 2.06487 0.00000 0.00001 0.00000 0.00001 2.06488 R9 2.06387 0.00001 0.00002 0.00000 0.00002 2.06389 R10 2.89256 0.00001 0.00000 0.00004 0.00004 2.89260 R11 2.06325 0.00001 0.00002 0.00000 0.00002 2.06327 R12 2.87255 -0.00001 -0.00001 0.00000 -0.00001 2.87254 R13 2.69230 0.00002 0.00001 0.00001 0.00002 2.69232 R14 2.05883 0.00000 0.00001 0.00000 0.00001 2.05884 R15 2.06071 0.00001 0.00001 0.00001 0.00002 2.06073 R16 2.05561 0.00000 0.00000 0.00001 0.00001 2.05562 R17 2.05951 0.00000 0.00001 0.00000 0.00001 2.05952 R18 2.05519 0.00000 0.00001 0.00001 0.00002 2.05521 R19 2.05831 0.00000 0.00001 0.00000 0.00001 2.05832 R20 2.45512 0.00000 -0.00003 0.00007 0.00004 2.45516 R21 2.68438 0.00001 -0.00001 0.00005 0.00003 2.68441 R22 1.82546 0.00002 0.00001 0.00001 0.00002 1.82549 A1 1.89838 0.00000 -0.00001 0.00001 0.00000 1.89839 A2 1.89991 0.00000 0.00000 -0.00002 -0.00002 1.89989 A3 1.93739 0.00001 -0.00003 0.00008 0.00005 1.93744 A4 1.89238 0.00000 0.00001 -0.00001 -0.00001 1.89237 A5 1.90761 0.00000 0.00002 -0.00003 -0.00001 1.90760 A6 1.92738 0.00000 0.00000 -0.00002 -0.00002 1.92736 A7 1.92820 -0.00001 0.00000 -0.00004 -0.00004 1.92816 A8 1.94652 0.00000 0.00003 0.00000 0.00003 1.94655 A9 1.87933 0.00001 -0.00004 0.00005 0.00001 1.87934 A10 1.99435 0.00002 0.00007 -0.00002 0.00005 1.99440 A11 1.90302 -0.00001 -0.00005 0.00000 -0.00005 1.90297 A12 1.80477 0.00000 -0.00002 0.00002 0.00000 1.80477 A13 1.85174 -0.00001 0.00000 -0.00001 -0.00001 1.85173 A14 1.88196 0.00000 -0.00002 0.00000 -0.00002 1.88194 A15 2.09267 0.00003 0.00003 -0.00001 0.00002 2.09269 A16 1.86055 0.00000 -0.00002 0.00001 -0.00001 1.86054 A17 1.87053 0.00000 0.00000 0.00007 0.00007 1.87060 A18 1.89398 -0.00001 0.00000 -0.00005 -0.00005 1.89392 A19 1.93717 0.00000 0.00002 0.00003 0.00005 1.93722 A20 1.92273 0.00000 -0.00003 0.00003 0.00000 1.92273 A21 1.97798 0.00001 0.00004 -0.00005 -0.00001 1.97796 A22 1.91182 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.87966 0.00000 0.00003 0.00001 0.00004 1.87971 A24 1.83069 -0.00002 -0.00005 -0.00003 -0.00008 1.83061 A25 1.92636 -0.00001 -0.00001 -0.00002 -0.00004 1.92633 A26 1.92823 0.00001 0.00001 0.00003 0.00003 1.92826 A27 1.92358 0.00000 -0.00002 0.00002 0.00000 1.92358 A28 1.89088 0.00000 0.00001 0.00000 0.00000 1.89088 A29 1.90002 0.00000 0.00001 0.00000 0.00000 1.90002 A30 1.89399 0.00000 0.00001 -0.00001 0.00000 1.89399 A31 1.90613 0.00000 -0.00001 0.00000 -0.00001 1.90612 A32 1.94633 0.00001 0.00002 0.00000 0.00002 1.94635 A33 1.92721 0.00000 -0.00002 0.00004 0.00002 1.92723 A34 1.89310 0.00000 0.00002 -0.00003 -0.00002 1.89309 A35 1.88985 0.00000 -0.00001 0.00002 0.00001 1.88986 A36 1.90006 0.00000 0.00000 -0.00002 -0.00003 1.90004 A37 1.98306 -0.00006 -0.00006 -0.00013 -0.00019 1.98288 A38 1.91672 0.00000 -0.00001 -0.00007 -0.00008 1.91664 A39 1.78027 0.00001 0.00000 0.00003 0.00003 1.78030 D1 0.91312 -0.00001 0.00010 -0.00041 -0.00030 0.91281 D2 -3.13189 0.00000 0.00022 -0.00046 -0.00025 -3.13213 D3 -1.16338 0.00000 0.00019 -0.00041 -0.00022 -1.16361 D4 -1.18084 -0.00001 0.00011 -0.00045 -0.00033 -1.18117 D5 1.05734 0.00000 0.00022 -0.00050 -0.00028 1.05707 D6 3.02584 0.00000 0.00019 -0.00045 -0.00025 3.02559 D7 3.02198 -0.00001 0.00009 -0.00040 -0.00031 3.02167 D8 -1.02302 0.00000 0.00020 -0.00045 -0.00025 -1.02327 D9 0.94548 0.00000 0.00017 -0.00040 -0.00023 0.94525 D10 0.90234 0.00000 0.00004 0.00014 0.00018 0.90252 D11 -1.08564 0.00001 0.00007 0.00013 0.00020 -1.08544 D12 3.02051 0.00001 0.00006 0.00022 0.00029 3.02080 D13 -1.30950 0.00000 -0.00006 0.00019 0.00013 -1.30937 D14 2.98571 0.00000 -0.00003 0.00018 0.00015 2.98586 D15 0.80868 0.00001 -0.00004 0.00027 0.00023 0.80891 D16 2.96440 0.00000 -0.00004 0.00018 0.00014 2.96454 D17 0.97642 0.00000 0.00000 0.00017 0.00016 0.97658 D18 -1.20061 0.00001 -0.00001 0.00026 0.00024 -1.20037 D19 -1.20087 0.00000 0.00016 -0.00060 -0.00044 -1.20130 D20 2.99028 0.00000 0.00014 -0.00056 -0.00042 2.98986 D21 0.87538 0.00000 0.00014 -0.00056 -0.00042 0.87496 D22 1.00145 0.00000 0.00024 -0.00066 -0.00042 1.00103 D23 -1.09059 0.00000 0.00022 -0.00062 -0.00041 -1.09099 D24 3.07769 0.00000 0.00022 -0.00062 -0.00041 3.07729 D25 3.06748 0.00000 0.00020 -0.00067 -0.00047 3.06701 D26 0.97544 0.00000 0.00017 -0.00062 -0.00045 0.97499 D27 -1.13946 -0.00001 0.00018 -0.00062 -0.00045 -1.13991 D28 0.97239 0.00000 0.00036 -0.00003 0.00033 0.97272 D29 -1.12014 0.00001 0.00041 -0.00001 0.00040 -1.11974 D30 3.03461 0.00000 0.00038 0.00000 0.00037 3.03498 D31 -0.92139 0.00000 -0.00011 0.00000 -0.00011 -0.92150 D32 -3.04198 0.00000 -0.00010 -0.00004 -0.00014 -3.04213 D33 1.19633 0.00002 -0.00003 0.00001 -0.00002 1.19631 D34 1.18747 0.00000 -0.00009 0.00004 -0.00004 1.18743 D35 -0.93312 0.00000 -0.00008 0.00000 -0.00007 -0.93320 D36 -2.97799 0.00002 -0.00001 0.00005 0.00004 -2.97795 D37 -3.09269 -0.00001 -0.00011 0.00007 -0.00004 -3.09274 D38 1.06989 -0.00001 -0.00010 0.00003 -0.00008 1.06982 D39 -0.97497 0.00001 -0.00004 0.00008 0.00004 -0.97493 D40 1.02988 0.00000 -0.00001 0.00016 0.00016 1.03004 D41 -1.06102 0.00000 -0.00001 0.00017 0.00016 -1.06086 D42 3.12918 0.00000 -0.00002 0.00015 0.00014 3.12931 D43 -1.10574 0.00000 -0.00001 0.00010 0.00009 -1.10564 D44 3.08655 0.00000 -0.00001 0.00011 0.00009 3.08664 D45 0.99356 0.00000 -0.00002 0.00009 0.00007 0.99363 D46 -3.11896 0.00000 -0.00001 0.00010 0.00009 -3.11887 D47 1.07333 0.00000 -0.00002 0.00011 0.00009 1.07341 D48 -1.01966 0.00000 -0.00002 0.00009 0.00007 -1.01960 D49 -1.54468 -0.00001 -0.00005 -0.00026 -0.00030 -1.54499 D50 0.60504 0.00000 0.00002 -0.00024 -0.00021 0.60482 D51 2.64048 0.00000 0.00001 -0.00024 -0.00024 2.64024 D52 1.69289 0.00002 0.00043 0.00022 0.00064 1.69354 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-3.408016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4868 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5201 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4247 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0876 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2992 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(22,23) 0.966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7693 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.857 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0043 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4253 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2979 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4309 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4778 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5272 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6777 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.2679 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.0351 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.4058 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.0967 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8284 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.9012 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6018 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1736 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.517 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.9917 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.1646 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.3297 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5389 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6968 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.891 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.3725 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4794 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.213 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.3392 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.863 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5177 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.2133 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5162 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.421 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4668 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2806 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8655 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6211 -DE/DX = -0.0001 ! ! A38 A(9,21,22) 109.82 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.0021 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.3177 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4439 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.657 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.6572 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.5813 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.3681 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.1467 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6149 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.172 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 51.7002 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -62.2027 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.0626 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -75.0286 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 171.0685 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 46.3338 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.8475 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.9446 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.7901 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -68.8046 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.3305 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.1554 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.3789 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.486 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.3388 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.7536 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.8888 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.2864 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 55.7137 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -64.1794 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 173.8701 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -52.7917 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -174.2929 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 68.5447 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 68.0373 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -53.4639 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -170.6263 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -177.1983 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 61.3004 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -55.8619 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 59.0078 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -60.792 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 179.2886 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -63.3542 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 176.8461 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 56.9266 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -178.7032 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.497 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.4224 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -88.5037 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 34.6661 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 151.2884 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 96.9955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.337370 -1.235141 -1.364883 2 6 0 2.353981 -1.159307 -0.279897 3 1 0 2.347199 -2.163804 0.141856 4 1 0 3.275541 -0.664289 0.024416 5 6 0 1.145850 -0.391871 0.231090 6 6 0 -0.143400 -0.986125 -0.334566 7 1 0 -0.101250 -2.057424 -0.123631 8 1 0 -0.111679 -0.880543 -1.421143 9 6 0 -1.499519 -0.480414 0.163602 10 1 0 -1.556189 -0.521836 1.253166 11 6 0 -2.621499 -1.312586 -0.435836 12 1 0 -2.502968 -2.360956 -0.164074 13 1 0 -2.613219 -1.237072 -1.523665 14 1 0 -3.584955 -0.961852 -0.072504 15 6 0 1.164177 -0.267230 1.743474 16 1 0 0.997664 -1.249035 2.186301 17 1 0 0.387457 0.406628 2.097612 18 1 0 2.131478 0.100999 2.082765 19 8 0 1.275524 1.014904 -0.232323 20 8 0 1.408186 1.128778 -1.519701 21 8 0 -1.783478 0.857813 -0.234273 22 8 0 -1.269823 1.766137 0.729550 23 1 0 -0.423203 2.017107 0.337895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087759 0.000000 3 H 1.769964 1.089465 0.000000 4 H 1.770929 1.089460 1.767528 0.000000 5 C 2.162857 1.519752 2.142649 2.156968 0.000000 6 C 2.697736 2.503976 2.795888 3.452768 1.528159 7 H 2.857223 2.619006 2.465097 3.655881 2.110723 8 H 2.475227 2.731233 3.183678 3.689128 2.133085 9 C 4.198523 3.937899 4.198990 4.780626 2.647711 10 H 4.745818 4.248068 4.378071 4.987558 2.891807 11 C 5.045741 4.980282 5.074077 5.950395 3.935152 12 H 5.112560 5.004730 4.863803 6.025394 4.165011 13 H 4.953135 5.121141 5.313994 6.115728 4.233689 14 H 6.067855 5.945836 6.056491 6.867630 4.774679 15 C 3.460508 2.511069 2.749857 2.751487 1.517622 16 H 3.795512 2.815986 2.614919 3.194432 2.139985 17 H 4.299585 3.460046 3.777921 3.712955 2.167179 18 H 3.703233 2.687016 2.990484 2.476156 2.154782 19 O 2.733663 2.427453 3.375305 2.624057 1.486804 20 O 2.544694 2.768931 3.805734 3.014366 2.333766 21 O 4.758164 4.603197 5.131679 5.289365 3.218577 22 O 5.138692 4.765413 5.373329 5.202357 3.277337 23 H 4.593184 4.264274 5.019320 4.579177 2.876893 6 7 8 9 10 6 C 0.000000 7 H 1.092681 0.000000 8 H 1.092155 1.751769 0.000000 9 C 1.530677 2.127115 2.144205 0.000000 10 H 2.175415 2.523975 3.060589 1.091823 0.000000 11 C 2.501560 2.646490 2.730693 1.520090 2.147766 12 H 2.736199 2.421159 3.080601 2.156553 2.507453 13 H 2.752623 2.990494 2.528898 2.158640 3.056086 14 H 3.451603 3.652272 3.726806 2.153270 2.463109 15 C 2.558285 2.879615 3.466808 3.104307 2.775899 16 H 2.779554 2.682703 3.792107 3.304242 2.814556 17 H 2.852553 3.353253 3.779891 2.843926 2.313632 18 H 3.492907 3.809469 4.274640 4.147935 3.830802 19 O 2.455182 3.368460 2.632555 3.177042 3.547795 20 O 2.878329 3.792003 2.521324 3.725285 4.381876 21 O 2.469822 3.367601 2.688020 1.424706 2.041461 22 O 3.158500 4.088166 3.601623 2.328100 2.364530 23 H 3.090291 4.113206 3.404062 2.725151 2.927048 11 12 13 14 15 11 C 0.000000 12 H 1.089488 0.000000 13 H 1.090478 1.767415 0.000000 14 H 1.087783 1.771037 1.768017 0.000000 15 C 4.491492 4.633614 5.087584 5.131718 0.000000 16 H 4.469673 4.360626 5.177110 5.117135 1.089845 17 H 4.292769 4.596661 4.981912 4.728868 1.087562 18 H 5.561687 5.708555 6.108103 6.201003 1.089212 19 O 4.543722 5.067355 4.675605 5.249511 2.357974 20 O 4.834602 5.414156 4.665721 5.603264 3.557624 21 O 2.335280 3.298949 2.596063 2.565671 3.723691 22 O 3.558608 4.399103 3.987600 3.666749 3.329711 23 H 4.064237 4.872867 4.341804 4.363405 3.116669 16 17 18 19 20 16 H 0.000000 17 H 1.766759 0.000000 18 H 1.766025 1.770661 0.000000 19 O 3.324510 2.566566 2.632017 0.000000 20 O 4.422326 3.827315 3.815396 1.299195 0.000000 21 O 4.246497 3.217796 4.611758 3.063034 3.451444 22 O 4.044117 2.542918 4.021532 2.822825 3.554868 23 H 4.012873 2.519408 3.639016 2.053103 2.755681 21 22 23 21 O 0.000000 22 O 1.420510 0.000000 23 H 1.876617 0.965994 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 2.346671 -1.232612 -1.346880 2 6 0 2.358413 -1.150466 -0.262291 3 1 0 2.352930 -2.152528 0.165233 4 1 0 3.277132 -0.650834 0.043071 5 6 0 1.145746 -0.383856 0.239104 6 6 0 -0.139235 -0.985374 -0.328585 7 1 0 -0.094680 -2.055301 -0.111279 8 1 0 -0.103198 -0.885966 -1.415609 9 6 0 -1.499024 -0.481018 0.160875 10 1 0 -1.560221 -0.516327 1.250410 11 6 0 -2.615859 -1.320123 -0.438507 12 1 0 -2.495254 -2.366533 -0.160183 13 1 0 -2.603164 -1.250864 -1.526709 14 1 0 -3.581936 -0.970297 -0.081312 15 6 0 1.157226 -0.250432 1.750806 16 1 0 0.991855 -1.230177 2.198592 17 1 0 0.376924 0.423039 2.097732 18 1 0 2.121928 0.122758 2.092073 19 8 0 1.273055 1.020618 -0.231884 20 8 0 1.410864 1.127472 -1.519323 21 8 0 -1.785411 0.854000 -0.245939 22 8 0 -1.278684 1.769466 0.714790 23 1 0 -0.431178 2.020805 0.325295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7536388 0.9915887 0.8756731 ********************************************************************** 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 -- -19.37924 -19.33040 -19.30755 -19.30091 -10.37396 Alpha occ. eigenvalues -- -10.34851 -10.30043 -10.29349 -10.29278 -10.28438 Alpha occ. eigenvalues -- -1.31485 -1.23121 -1.01760 -1.00321 -0.90105 Alpha occ. eigenvalues -- -0.86352 -0.81314 -0.80332 -0.70844 -0.67756 Alpha occ. eigenvalues -- -0.64240 -0.61749 -0.60513 -0.59680 -0.56072 Alpha occ. eigenvalues -- -0.55135 -0.54039 -0.52353 -0.50346 -0.49603 Alpha occ. eigenvalues -- -0.49214 -0.48611 -0.47645 -0.46667 -0.45077 Alpha occ. eigenvalues -- -0.43730 -0.42911 -0.38047 -0.37303 -0.36909 Alpha occ. eigenvalues -- -0.35519 Alpha virt. eigenvalues -- 0.02479 0.03280 0.03490 0.04260 0.05039 Alpha virt. eigenvalues -- 0.05368 0.05696 0.05880 0.06613 0.07461 Alpha virt. eigenvalues -- 0.07623 0.08032 0.09510 0.10208 0.10403 Alpha virt. eigenvalues -- 0.10744 0.10866 0.11225 0.11754 0.12072 Alpha virt. eigenvalues -- 0.12593 0.13152 0.13254 0.13554 0.13978 Alpha virt. eigenvalues -- 0.14406 0.14701 0.15143 0.15509 0.16232 Alpha virt. eigenvalues -- 0.16490 0.17515 0.17599 0.17991 0.18051 Alpha virt. eigenvalues -- 0.19361 0.19483 0.19977 0.20873 0.21003 Alpha virt. eigenvalues -- 0.21147 0.21675 0.22046 0.22629 0.23564 Alpha virt. eigenvalues -- 0.23983 0.24178 0.24632 0.24962 0.25423 Alpha virt. eigenvalues -- 0.25673 0.26566 0.26704 0.27048 0.27237 Alpha virt. eigenvalues -- 0.27957 0.28364 0.28675 0.28787 0.29310 Alpha virt. eigenvalues -- 0.29654 0.30621 0.30757 0.31572 0.32038 Alpha virt. eigenvalues -- 0.32294 0.33124 0.33568 0.34011 0.34431 Alpha virt. eigenvalues -- 0.34646 0.35121 0.35393 0.35728 0.35947 Alpha virt. eigenvalues -- 0.37168 0.37536 0.37791 0.38130 0.39295 Alpha virt. eigenvalues -- 0.39509 0.39824 0.40146 0.40697 0.40840 Alpha virt. eigenvalues -- 0.41290 0.41730 0.42185 0.42377 0.43221 Alpha virt. eigenvalues -- 0.43394 0.43768 0.43891 0.44399 0.45337 Alpha virt. eigenvalues -- 0.45572 0.45863 0.46418 0.46784 0.47230 Alpha virt. eigenvalues -- 0.47512 0.47635 0.48071 0.48348 0.48718 Alpha virt. eigenvalues -- 0.49070 0.49767 0.50550 0.50724 0.51574 Alpha virt. eigenvalues -- 0.51925 0.52272 0.52777 0.53546 0.53924 Alpha virt. eigenvalues -- 0.54530 0.54887 0.55384 0.55994 0.56402 Alpha virt. eigenvalues -- 0.57160 0.57381 0.58024 0.58633 0.59184 Alpha virt. eigenvalues -- 0.60152 0.60495 0.60602 0.61050 0.61798 Alpha virt. eigenvalues -- 0.62115 0.62889 0.63755 0.64182 0.64660 Alpha virt. eigenvalues -- 0.65511 0.65993 0.66632 0.67311 0.67565 Alpha virt. eigenvalues -- 0.69010 0.69454 0.70225 0.71015 0.71288 Alpha virt. eigenvalues -- 0.71672 0.72453 0.73073 0.74304 0.74802 Alpha virt. eigenvalues -- 0.75314 0.75840 0.76607 0.77322 0.77457 Alpha virt. eigenvalues -- 0.78419 0.79184 0.80034 0.80366 0.81045 Alpha virt. eigenvalues -- 0.81159 0.81546 0.82373 0.82694 0.83038 Alpha virt. eigenvalues -- 0.83479 0.84326 0.84884 0.85256 0.85461 Alpha virt. eigenvalues -- 0.86334 0.86609 0.87704 0.88549 0.89052 Alpha virt. eigenvalues -- 0.90114 0.90328 0.90675 0.91553 0.92166 Alpha virt. eigenvalues -- 0.92430 0.92493 0.93579 0.94256 0.94673 Alpha virt. eigenvalues -- 0.95037 0.95228 0.95936 0.96687 0.97409 Alpha virt. eigenvalues -- 0.98071 0.98286 0.99030 0.99574 1.00044 Alpha virt. eigenvalues -- 1.00314 1.01193 1.01617 1.02232 1.02563 Alpha virt. eigenvalues -- 1.03340 1.03969 1.04695 1.05217 1.05861 Alpha virt. eigenvalues -- 1.06524 1.06972 1.08124 1.08446 1.08977 Alpha virt. eigenvalues -- 1.09369 1.10371 1.10943 1.11235 1.11515 Alpha virt. eigenvalues -- 1.12171 1.13030 1.13815 1.14417 1.14932 Alpha virt. eigenvalues -- 1.15264 1.16079 1.16627 1.17688 1.17917 Alpha virt. eigenvalues -- 1.18508 1.18933 1.20264 1.20804 1.21750 Alpha virt. eigenvalues -- 1.22472 1.23047 1.23375 1.24916 1.25250 Alpha virt. eigenvalues -- 1.25861 1.26538 1.27224 1.27460 1.28171 Alpha virt. eigenvalues -- 1.28616 1.29145 1.30846 1.31421 1.32457 Alpha virt. eigenvalues -- 1.32787 1.33047 1.34513 1.34705 1.35117 Alpha virt. eigenvalues -- 1.36298 1.36531 1.37063 1.37260 1.38460 Alpha virt. eigenvalues -- 1.39524 1.39979 1.40827 1.41291 1.42299 Alpha virt. eigenvalues -- 1.43362 1.43645 1.44917 1.45458 1.45697 Alpha virt. eigenvalues -- 1.45877 1.47214 1.47747 1.48357 1.49572 Alpha virt. eigenvalues -- 1.49913 1.50359 1.52365 1.53246 1.54134 Alpha virt. eigenvalues -- 1.54658 1.55237 1.55489 1.56257 1.57155 Alpha virt. eigenvalues -- 1.57223 1.58059 1.58307 1.59313 1.59984 Alpha virt. eigenvalues -- 1.60212 1.60950 1.61237 1.61854 1.62660 Alpha virt. eigenvalues -- 1.63311 1.63500 1.64314 1.64503 1.65797 Alpha virt. eigenvalues -- 1.66234 1.66405 1.66752 1.67219 1.67878 Alpha virt. eigenvalues -- 1.68147 1.69754 1.70067 1.71114 1.71568 Alpha virt. eigenvalues -- 1.72523 1.73323 1.74152 1.74857 1.76035 Alpha virt. eigenvalues -- 1.76914 1.77558 1.77924 1.78507 1.79140 Alpha virt. eigenvalues -- 1.79652 1.79918 1.81245 1.82191 1.82769 Alpha virt. eigenvalues -- 1.83197 1.84051 1.84497 1.85759 1.86368 Alpha virt. eigenvalues -- 1.87710 1.87957 1.88601 1.91046 1.91474 Alpha virt. eigenvalues -- 1.91652 1.92843 1.93364 1.93919 1.95226 Alpha virt. eigenvalues -- 1.96094 1.96698 1.97230 1.98712 1.99563 Alpha virt. eigenvalues -- 1.99773 2.00447 2.02216 2.02842 2.03938 Alpha virt. eigenvalues -- 2.04760 2.05110 2.06225 2.06811 2.09143 Alpha virt. eigenvalues -- 2.09326 2.10172 2.11111 2.11467 2.12274 Alpha virt. eigenvalues -- 2.12814 2.13739 2.14009 2.15685 2.16257 Alpha virt. eigenvalues -- 2.17555 2.18327 2.19003 2.19610 2.20690 Alpha virt. eigenvalues -- 2.21435 2.21746 2.24064 2.24521 2.24913 Alpha virt. eigenvalues -- 2.26120 2.27061 2.27707 2.28477 2.29095 Alpha virt. eigenvalues -- 2.31511 2.32185 2.33813 2.34632 2.35047 Alpha virt. eigenvalues -- 2.36270 2.36759 2.38402 2.38970 2.40538 Alpha virt. eigenvalues -- 2.41771 2.41922 2.44042 2.44628 2.45679 Alpha virt. eigenvalues -- 2.46841 2.48999 2.49438 2.50924 2.52090 Alpha virt. eigenvalues -- 2.53130 2.55652 2.55908 2.56952 2.58579 Alpha virt. eigenvalues -- 2.60315 2.60695 2.62757 2.63582 2.64709 Alpha virt. eigenvalues -- 2.65482 2.67433 2.68620 2.70610 2.71607 Alpha virt. eigenvalues -- 2.72172 2.75004 2.77327 2.78102 2.81994 Alpha virt. eigenvalues -- 2.82246 2.82808 2.86452 2.86929 2.90468 Alpha virt. eigenvalues -- 2.91591 2.93282 2.96011 2.98481 2.99187 Alpha virt. eigenvalues -- 3.00456 3.01922 3.03960 3.05437 3.06856 Alpha virt. eigenvalues -- 3.08274 3.09164 3.10976 3.15379 3.18027 Alpha virt. eigenvalues -- 3.18955 3.20655 3.21053 3.23463 3.24891 Alpha virt. eigenvalues -- 3.25229 3.25766 3.29019 3.29259 3.30659 Alpha virt. eigenvalues -- 3.32465 3.33499 3.35645 3.36523 3.37735 Alpha virt. eigenvalues -- 3.38908 3.41162 3.41896 3.43512 3.45707 Alpha virt. eigenvalues -- 3.46518 3.47413 3.48480 3.49210 3.50213 Alpha virt. eigenvalues -- 3.50756 3.52353 3.52828 3.54318 3.54676 Alpha virt. eigenvalues -- 3.55002 3.56081 3.57516 3.59525 3.60254 Alpha virt. eigenvalues -- 3.61053 3.61707 3.63006 3.63919 3.64105 Alpha virt. eigenvalues -- 3.64965 3.65469 3.67020 3.67866 3.68954 Alpha virt. eigenvalues -- 3.69886 3.71415 3.74214 3.74797 3.75920 Alpha virt. eigenvalues -- 3.76743 3.77769 3.78316 3.79527 3.80503 Alpha virt. eigenvalues -- 3.82396 3.82535 3.83786 3.85265 3.87189 Alpha virt. eigenvalues -- 3.87729 3.88380 3.89677 3.90355 3.91918 Alpha virt. eigenvalues -- 3.92754 3.93716 3.95060 3.96120 3.97204 Alpha virt. eigenvalues -- 3.97540 3.98185 4.00719 4.02075 4.02825 Alpha virt. eigenvalues -- 4.03457 4.04413 4.06086 4.07100 4.08312 Alpha virt. eigenvalues -- 4.08891 4.10742 4.11584 4.12057 4.13755 Alpha virt. eigenvalues -- 4.14070 4.15071 4.16348 4.17990 4.19039 Alpha virt. eigenvalues -- 4.20024 4.22351 4.22966 4.24583 4.25146 Alpha virt. eigenvalues -- 4.26365 4.27419 4.29839 4.30474 4.30622 Alpha virt. eigenvalues -- 4.32673 4.34780 4.37021 4.38537 4.40016 Alpha virt. eigenvalues -- 4.40314 4.42028 4.43486 4.45413 4.45744 Alpha virt. eigenvalues -- 4.47855 4.48771 4.51043 4.52093 4.52898 Alpha virt. eigenvalues -- 4.54648 4.55493 4.57115 4.57677 4.59854 Alpha virt. eigenvalues -- 4.60210 4.61767 4.62573 4.64432 4.65458 Alpha virt. eigenvalues -- 4.67051 4.67917 4.68794 4.70014 4.71561 Alpha virt. eigenvalues -- 4.72181 4.73628 4.75931 4.77636 4.78914 Alpha virt. eigenvalues -- 4.79300 4.80900 4.81030 4.82726 4.83434 Alpha virt. eigenvalues -- 4.85064 4.86797 4.90178 4.91459 4.92604 Alpha virt. eigenvalues -- 4.92778 4.94724 4.97477 4.98715 5.00337 Alpha virt. eigenvalues -- 5.01029 5.03665 5.03911 5.04457 5.06329 Alpha virt. eigenvalues -- 5.08546 5.08936 5.10906 5.11343 5.13149 Alpha virt. eigenvalues -- 5.15331 5.16571 5.16981 5.18372 5.18877 Alpha virt. eigenvalues -- 5.20877 5.22046 5.24314 5.24430 5.25466 Alpha virt. eigenvalues -- 5.27100 5.27822 5.30309 5.31558 5.32737 Alpha virt. eigenvalues -- 5.33096 5.33671 5.36157 5.37121 5.38159 Alpha virt. eigenvalues -- 5.40548 5.42169 5.43807 5.46512 5.47921 Alpha virt. eigenvalues -- 5.49991 5.52166 5.54416 5.56948 5.58668 Alpha virt. eigenvalues -- 5.60369 5.61359 5.63036 5.66765 5.69147 Alpha virt. eigenvalues -- 5.69989 5.73344 5.79178 5.82852 5.85007 Alpha virt. eigenvalues -- 5.87491 5.88446 5.90018 5.90648 5.92500 Alpha virt. eigenvalues -- 5.93597 5.96829 5.98586 5.99892 6.01782 Alpha virt. eigenvalues -- 6.05621 6.06088 6.07019 6.09650 6.11790 Alpha virt. eigenvalues -- 6.14168 6.20191 6.28963 6.32168 6.34626 Alpha virt. eigenvalues -- 6.35100 6.36249 6.40509 6.42704 6.48877 Alpha virt. eigenvalues -- 6.51097 6.51933 6.53990 6.55763 6.59236 Alpha virt. eigenvalues -- 6.61279 6.63941 6.64818 6.65429 6.66440 Alpha virt. eigenvalues -- 6.69055 6.70516 6.71786 6.73497 6.75832 Alpha virt. eigenvalues -- 6.77424 6.82731 6.83002 6.86047 6.87982 Alpha virt. eigenvalues -- 6.94863 6.96798 7.01138 7.04905 7.06523 Alpha virt. eigenvalues -- 7.07003 7.08974 7.09734 7.13890 7.15005 Alpha virt. eigenvalues -- 7.22958 7.23787 7.25798 7.28178 7.30550 Alpha virt. eigenvalues -- 7.38290 7.42174 7.45344 7.48654 7.50906 Alpha virt. eigenvalues -- 7.68158 7.78937 7.82992 7.87648 8.02422 Alpha virt. eigenvalues -- 8.25579 8.40230 8.42061 13.81053 15.43348 Alpha virt. eigenvalues -- 15.96452 16.28444 17.61316 17.90575 18.01304 Alpha virt. eigenvalues -- 18.19840 18.52841 19.76720 Beta occ. eigenvalues -- -19.37060 -19.31336 -19.30755 -19.30079 -10.37429 Beta occ. eigenvalues -- -10.34852 -10.30021 -10.29350 -10.29262 -10.28437 Beta occ. eigenvalues -- -1.28638 -1.23097 -1.01714 -0.98142 -0.88519 Beta occ. eigenvalues -- -0.85892 -0.81211 -0.80250 -0.70644 -0.66862 Beta occ. eigenvalues -- -0.63950 -0.60629 -0.58792 -0.58143 -0.55610 Beta occ. eigenvalues -- -0.53981 -0.52476 -0.51591 -0.50143 -0.49316 Beta occ. eigenvalues -- -0.49042 -0.47907 -0.47081 -0.46558 -0.44982 Beta occ. eigenvalues -- -0.43080 -0.42124 -0.37723 -0.35576 -0.35431 Beta virt. eigenvalues -- -0.03903 0.02483 0.03285 0.03514 0.04268 Beta virt. eigenvalues -- 0.05055 0.05379 0.05694 0.05897 0.06617 Beta virt. eigenvalues -- 0.07466 0.07630 0.08097 0.09532 0.10242 Beta virt. eigenvalues -- 0.10435 0.10772 0.10887 0.11282 0.11793 Beta virt. eigenvalues -- 0.12147 0.12629 0.13206 0.13278 0.13605 Beta virt. eigenvalues -- 0.14049 0.14444 0.14712 0.15159 0.15602 Beta virt. eigenvalues -- 0.16265 0.16540 0.17545 0.17619 0.18032 Beta virt. eigenvalues -- 0.18282 0.19481 0.19595 0.20051 0.20975 Beta virt. eigenvalues -- 0.21062 0.21398 0.21710 0.22459 0.22710 Beta virt. eigenvalues -- 0.23623 0.24019 0.24254 0.24676 0.25008 Beta virt. eigenvalues -- 0.25450 0.25793 0.26561 0.26902 0.27148 Beta virt. eigenvalues -- 0.27381 0.28156 0.28386 0.28854 0.28899 Beta virt. eigenvalues -- 0.29445 0.29689 0.30726 0.30849 0.31639 Beta virt. eigenvalues -- 0.32145 0.32335 0.33131 0.33634 0.34038 Beta virt. eigenvalues -- 0.34481 0.34674 0.35135 0.35436 0.35738 Beta virt. eigenvalues -- 0.36022 0.37200 0.37567 0.37819 0.38178 Beta virt. eigenvalues -- 0.39397 0.39564 0.39829 0.40172 0.40699 Beta virt. eigenvalues -- 0.40844 0.41321 0.41748 0.42195 0.42419 Beta virt. eigenvalues -- 0.43288 0.43419 0.43793 0.43908 0.44405 Beta virt. eigenvalues -- 0.45352 0.45610 0.45905 0.46425 0.46836 Beta virt. eigenvalues -- 0.47284 0.47555 0.47669 0.48086 0.48369 Beta virt. eigenvalues -- 0.48797 0.49091 0.49788 0.50624 0.50746 Beta virt. eigenvalues -- 0.51577 0.51939 0.52296 0.52793 0.53571 Beta virt. eigenvalues -- 0.53964 0.54556 0.54908 0.55389 0.56003 Beta virt. eigenvalues -- 0.56403 0.57192 0.57428 0.58042 0.58672 Beta virt. eigenvalues -- 0.59206 0.60174 0.60537 0.60640 0.61113 Beta virt. eigenvalues -- 0.61821 0.62143 0.62913 0.63791 0.64199 Beta virt. eigenvalues -- 0.64738 0.65527 0.66048 0.66687 0.67382 Beta virt. eigenvalues -- 0.67583 0.69046 0.69478 0.70288 0.71086 Beta virt. eigenvalues -- 0.71329 0.71714 0.72675 0.73108 0.74350 Beta virt. eigenvalues -- 0.74837 0.75411 0.76066 0.76630 0.77330 Beta virt. eigenvalues -- 0.77649 0.78465 0.79229 0.80071 0.80492 Beta virt. eigenvalues -- 0.81059 0.81209 0.81556 0.82504 0.82731 Beta virt. eigenvalues -- 0.83101 0.83496 0.84400 0.85005 0.85299 Beta virt. eigenvalues -- 0.85506 0.86384 0.86678 0.87748 0.88662 Beta virt. eigenvalues -- 0.89095 0.90183 0.90414 0.90820 0.91678 Beta virt. eigenvalues -- 0.92221 0.92478 0.92532 0.93618 0.94301 Beta virt. eigenvalues -- 0.94760 0.95068 0.95312 0.95968 0.96799 Beta virt. eigenvalues -- 0.97457 0.98133 0.98477 0.99067 0.99619 Beta virt. eigenvalues -- 1.00168 1.00374 1.01249 1.01682 1.02313 Beta virt. eigenvalues -- 1.02588 1.03460 1.04043 1.04743 1.05307 Beta virt. eigenvalues -- 1.05915 1.06585 1.07021 1.08225 1.08508 Beta virt. eigenvalues -- 1.09045 1.09474 1.10411 1.10957 1.11323 Beta virt. eigenvalues -- 1.11555 1.12204 1.13074 1.13855 1.14447 Beta virt. eigenvalues -- 1.14984 1.15304 1.16128 1.16634 1.17728 Beta virt. eigenvalues -- 1.17984 1.18584 1.19030 1.20322 1.20832 Beta virt. eigenvalues -- 1.21769 1.22550 1.23060 1.23395 1.24941 Beta virt. eigenvalues -- 1.25287 1.26005 1.26559 1.27310 1.27495 Beta virt. eigenvalues -- 1.28274 1.28666 1.29232 1.30925 1.31461 Beta virt. eigenvalues -- 1.32532 1.32816 1.33131 1.34573 1.34737 Beta virt. eigenvalues -- 1.35199 1.36326 1.36586 1.37090 1.37342 Beta virt. eigenvalues -- 1.38511 1.39674 1.40048 1.40878 1.41341 Beta virt. eigenvalues -- 1.42322 1.43402 1.43725 1.44969 1.45492 Beta virt. eigenvalues -- 1.45766 1.45948 1.47406 1.47805 1.48468 Beta virt. eigenvalues -- 1.49599 1.49987 1.50441 1.52463 1.53305 Beta virt. eigenvalues -- 1.54208 1.54749 1.55349 1.55578 1.56387 Beta virt. eigenvalues -- 1.57172 1.57259 1.58104 1.58378 1.59363 Beta virt. eigenvalues -- 1.60055 1.60344 1.60995 1.61278 1.61879 Beta virt. eigenvalues -- 1.62683 1.63370 1.63542 1.64354 1.64570 Beta virt. eigenvalues -- 1.65858 1.66341 1.66424 1.66865 1.67271 Beta virt. eigenvalues -- 1.67907 1.68248 1.69821 1.70152 1.71169 Beta virt. eigenvalues -- 1.71623 1.72558 1.73457 1.74343 1.74968 Beta virt. eigenvalues -- 1.76044 1.76947 1.77666 1.78134 1.78576 Beta virt. eigenvalues -- 1.79242 1.79697 1.79962 1.81297 1.82237 Beta virt. eigenvalues -- 1.82811 1.83318 1.84115 1.84615 1.85799 Beta virt. eigenvalues -- 1.86496 1.87769 1.88012 1.88650 1.91269 Beta virt. eigenvalues -- 1.91563 1.91837 1.93063 1.93420 1.93987 Beta virt. eigenvalues -- 1.95291 1.96160 1.96803 1.97299 1.98846 Beta virt. eigenvalues -- 1.99735 1.99912 2.00579 2.02364 2.03033 Beta virt. eigenvalues -- 2.03986 2.04821 2.05155 2.06346 2.06888 Beta virt. eigenvalues -- 2.09205 2.09461 2.10629 2.11320 2.11522 Beta virt. eigenvalues -- 2.12396 2.12958 2.14211 2.14233 2.15875 Beta virt. eigenvalues -- 2.16437 2.17688 2.18705 2.19258 2.19665 Beta virt. eigenvalues -- 2.20854 2.21707 2.22112 2.24194 2.25088 Beta virt. eigenvalues -- 2.25165 2.26330 2.27254 2.27950 2.28803 Beta virt. eigenvalues -- 2.29238 2.31993 2.32653 2.34268 2.34883 Beta virt. eigenvalues -- 2.35326 2.36513 2.37168 2.38681 2.39265 Beta virt. eigenvalues -- 2.40766 2.41951 2.42091 2.44375 2.44753 Beta virt. eigenvalues -- 2.45956 2.47156 2.49223 2.49629 2.51223 Beta virt. eigenvalues -- 2.52390 2.53332 2.55839 2.56064 2.57320 Beta virt. eigenvalues -- 2.58780 2.60468 2.61058 2.62949 2.63922 Beta virt. eigenvalues -- 2.64913 2.65870 2.67705 2.68795 2.70745 Beta virt. eigenvalues -- 2.71874 2.72395 2.75237 2.77591 2.78231 Beta virt. eigenvalues -- 2.82197 2.82501 2.83065 2.86683 2.87014 Beta virt. eigenvalues -- 2.90674 2.91775 2.93433 2.96358 2.98674 Beta virt. eigenvalues -- 2.99434 3.00577 3.02059 3.04333 3.05656 Beta virt. eigenvalues -- 3.07120 3.08534 3.09429 3.11245 3.15544 Beta virt. eigenvalues -- 3.18157 3.19054 3.20781 3.21121 3.24005 Beta virt. eigenvalues -- 3.25045 3.25375 3.25927 3.29226 3.29573 Beta virt. eigenvalues -- 3.30759 3.32616 3.33626 3.35712 3.36828 Beta virt. eigenvalues -- 3.37919 3.39196 3.41313 3.42061 3.43539 Beta virt. eigenvalues -- 3.45751 3.46632 3.47568 3.48579 3.49584 Beta virt. eigenvalues -- 3.50341 3.50846 3.52389 3.52880 3.54344 Beta virt. eigenvalues -- 3.54734 3.55144 3.56165 3.57603 3.59590 Beta virt. eigenvalues -- 3.60280 3.61100 3.61769 3.63051 3.63967 Beta virt. eigenvalues -- 3.64207 3.64997 3.65494 3.67046 3.67949 Beta virt. eigenvalues -- 3.69048 3.69934 3.71497 3.74244 3.74822 Beta virt. eigenvalues -- 3.75979 3.76793 3.77877 3.78339 3.79582 Beta virt. eigenvalues -- 3.80600 3.82432 3.82575 3.83828 3.85327 Beta virt. eigenvalues -- 3.87249 3.87803 3.88421 3.89734 3.90389 Beta virt. eigenvalues -- 3.91955 3.92862 3.93753 3.95119 3.96214 Beta virt. eigenvalues -- 3.97249 3.97611 3.98238 4.00831 4.02103 Beta virt. eigenvalues -- 4.02874 4.03522 4.04444 4.06116 4.07164 Beta virt. eigenvalues -- 4.08352 4.09039 4.10780 4.11627 4.12108 Beta virt. eigenvalues -- 4.13863 4.14135 4.15158 4.16383 4.18044 Beta virt. eigenvalues -- 4.19096 4.20125 4.22392 4.23022 4.24627 Beta virt. eigenvalues -- 4.25263 4.26405 4.27461 4.29918 4.30601 Beta virt. eigenvalues -- 4.30686 4.32748 4.34913 4.37105 4.38629 Beta virt. eigenvalues -- 4.40079 4.40586 4.42184 4.43779 4.45472 Beta virt. eigenvalues -- 4.45799 4.47991 4.49203 4.51173 4.52471 Beta virt. eigenvalues -- 4.52989 4.54831 4.55537 4.57175 4.57937 Beta virt. eigenvalues -- 4.59904 4.60470 4.61909 4.62715 4.64677 Beta virt. eigenvalues -- 4.65827 4.67393 4.67965 4.69632 4.70125 Beta virt. eigenvalues -- 4.71666 4.72435 4.74141 4.76367 4.77778 Beta virt. eigenvalues -- 4.79084 4.79603 4.81112 4.81286 4.82975 Beta virt. eigenvalues -- 4.83546 4.85428 4.86826 4.90228 4.91584 Beta virt. eigenvalues -- 4.92760 4.92966 4.95071 4.97560 4.99011 Beta virt. eigenvalues -- 5.00579 5.01166 5.03831 5.04028 5.04606 Beta virt. eigenvalues -- 5.06467 5.08585 5.08984 5.11037 5.11395 Beta virt. eigenvalues -- 5.13176 5.15410 5.16779 5.17037 5.18393 Beta virt. eigenvalues -- 5.18986 5.20918 5.22075 5.24369 5.24488 Beta virt. eigenvalues -- 5.25522 5.27206 5.27917 5.30349 5.31603 Beta virt. eigenvalues -- 5.32797 5.33252 5.33736 5.36211 5.37239 Beta virt. eigenvalues -- 5.38241 5.40792 5.42208 5.43862 5.46547 Beta virt. eigenvalues -- 5.47951 5.50054 5.52217 5.54436 5.57068 Beta virt. eigenvalues -- 5.58722 5.60480 5.61389 5.63130 5.66868 Beta virt. eigenvalues -- 5.69171 5.70007 5.73421 5.79466 5.83465 Beta virt. eigenvalues -- 5.85106 5.87602 5.88546 5.90110 5.90808 Beta virt. eigenvalues -- 5.92575 5.93771 5.97105 5.98792 6.00040 Beta virt. eigenvalues -- 6.01994 6.05889 6.06946 6.08193 6.10296 Beta virt. eigenvalues -- 6.12408 6.14749 6.20371 6.29766 6.34579 Beta virt. eigenvalues -- 6.35938 6.37674 6.38319 6.41459 6.43380 Beta virt. eigenvalues -- 6.49141 6.51960 6.52694 6.54306 6.57123 Beta virt. eigenvalues -- 6.59810 6.62034 6.64530 6.65355 6.65897 Beta virt. eigenvalues -- 6.66965 6.69855 6.71369 6.72727 6.75065 Beta virt. eigenvalues -- 6.76613 6.77918 6.83136 6.84176 6.90662 Beta virt. eigenvalues -- 6.91504 6.96563 6.97335 7.01604 7.05520 Beta virt. eigenvalues -- 7.07231 7.08512 7.10568 7.11313 7.14742 Beta virt. eigenvalues -- 7.16166 7.24453 7.25163 7.27718 7.29466 Beta virt. eigenvalues -- 7.30752 7.40103 7.42993 7.46287 7.50000 Beta virt. eigenvalues -- 7.53163 7.68233 7.78967 7.83724 7.88042 Beta virt. eigenvalues -- 8.03698 8.25617 8.40558 8.42774 13.83834 Beta virt. eigenvalues -- 15.43404 15.96608 16.29521 17.61308 17.90597 Beta virt. eigenvalues -- 18.01318 18.19861 18.52859 19.76761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404519 0.453783 -0.009322 -0.018563 -0.069966 -0.022068 2 C 0.453783 7.585844 0.529992 0.498611 -0.629465 -0.146187 3 H -0.009322 0.529992 0.404360 0.017222 -0.044467 -0.033202 4 H -0.018563 0.498611 0.017222 0.463255 -0.086755 -0.024865 5 C -0.069966 -0.629465 -0.044467 -0.086755 7.365373 -0.903374 6 C -0.022068 -0.146187 -0.033202 -0.024865 -0.903374 7.058965 7 H 0.014194 -0.093818 -0.034959 -0.013519 -0.117293 0.294957 8 H -0.048331 -0.147322 0.000363 -0.005683 -0.118293 0.433211 9 C 0.010977 -0.008623 0.000057 -0.005703 0.091983 -0.164332 10 H -0.000538 -0.006054 0.000396 -0.000769 0.054989 -0.081827 11 C 0.000889 0.001475 -0.000574 0.000608 -0.048746 0.079058 12 H -0.000236 0.001094 0.000788 0.000249 0.007717 -0.007479 13 H 0.000385 -0.000479 -0.000316 -0.000027 0.005279 -0.005407 14 H 0.000067 0.000725 -0.000141 0.000002 -0.005711 0.005955 15 C 0.002747 -0.256717 -0.024834 -0.033865 -1.032335 0.046802 16 H -0.005453 -0.049107 -0.008510 0.001337 -0.088469 0.032427 17 H 0.000243 0.046387 0.009890 -0.002597 0.020511 -0.071245 18 H 0.004752 -0.112089 -0.020015 -0.035844 -0.233095 0.041679 19 O 0.014418 -0.026685 -0.013986 -0.042339 -0.380977 0.150779 20 O 0.017480 -0.005625 -0.003586 0.007014 -0.141295 -0.004267 21 O -0.001763 -0.009613 -0.000270 0.001124 0.024250 0.156518 22 O 0.001035 0.004698 0.000225 -0.000386 0.010457 -0.060331 23 H 0.000037 -0.001673 0.000229 0.000788 -0.052677 0.019645 7 8 9 10 11 12 1 H 0.014194 -0.048331 0.010977 -0.000538 0.000889 -0.000236 2 C -0.093818 -0.147322 -0.008623 -0.006054 0.001475 0.001094 3 H -0.034959 0.000363 0.000057 0.000396 -0.000574 0.000788 4 H -0.013519 -0.005683 -0.005703 -0.000769 0.000608 0.000249 5 C -0.117293 -0.118293 0.091983 0.054989 -0.048746 0.007717 6 C 0.294957 0.433211 -0.164332 -0.081827 0.079058 -0.007479 7 H 0.579584 -0.087174 -0.000500 -0.033170 0.024242 -0.010765 8 H -0.087174 0.797700 -0.081028 0.062236 -0.110440 -0.004700 9 C -0.000500 -0.081028 5.969591 0.389084 -0.491336 0.018901 10 H -0.033170 0.062236 0.389084 0.685697 -0.202676 -0.003658 11 C 0.024242 -0.110440 -0.491336 -0.202676 6.643263 0.388772 12 H -0.010765 -0.004700 0.018901 -0.003658 0.388772 0.363254 13 H 0.005883 -0.028149 -0.076085 -0.008648 0.429842 -0.000518 14 H 0.001730 -0.010239 -0.071924 -0.043769 0.467240 -0.013468 15 C 0.063126 0.042773 -0.083940 -0.007989 -0.008399 0.000846 16 H 0.004971 0.011865 -0.017469 0.003118 -0.000775 -0.000455 17 H -0.014831 0.002863 -0.022284 -0.013715 -0.001987 0.001260 18 H 0.022277 0.000605 0.012599 0.004814 -0.001293 -0.000719 19 O 0.015611 -0.015617 0.012249 -0.012131 -0.001451 0.000395 20 O 0.012364 -0.033418 0.021754 -0.002353 0.002407 0.000279 21 O -0.003255 0.010241 -0.312263 -0.107355 0.104159 -0.011261 22 O 0.002091 -0.009608 0.021849 -0.039799 -0.005565 0.001551 23 H -0.001557 0.002519 -0.018125 0.010041 0.006461 0.000390 13 14 15 16 17 18 1 H 0.000385 0.000067 0.002747 -0.005453 0.000243 0.004752 2 C -0.000479 0.000725 -0.256717 -0.049107 0.046387 -0.112089 3 H -0.000316 -0.000141 -0.024834 -0.008510 0.009890 -0.020015 4 H -0.000027 0.000002 -0.033865 0.001337 -0.002597 -0.035844 5 C 0.005279 -0.005711 -1.032335 -0.088469 0.020511 -0.233095 6 C -0.005407 0.005955 0.046802 0.032427 -0.071245 0.041679 7 H 0.005883 0.001730 0.063126 0.004971 -0.014831 0.022277 8 H -0.028149 -0.010239 0.042773 0.011865 0.002863 0.000605 9 C -0.076085 -0.071924 -0.083940 -0.017469 -0.022284 0.012599 10 H -0.008648 -0.043769 -0.007989 0.003118 -0.013715 0.004814 11 C 0.429842 0.467240 -0.008399 -0.000775 -0.001987 -0.001293 12 H -0.000518 -0.013468 0.000846 -0.000455 0.001260 -0.000719 13 H 0.396022 -0.003087 0.000613 0.000129 -0.000650 0.000157 14 H -0.003087 0.401079 -0.000986 0.000042 -0.000390 0.000088 15 C 0.000613 -0.000986 7.200588 0.443654 0.290907 0.609160 16 H 0.000129 0.000042 0.443654 0.376277 -0.038454 0.019207 17 H -0.000650 -0.000390 0.290907 -0.038454 0.536701 -0.089820 18 H 0.000157 0.000088 0.609160 0.019207 -0.089820 0.580132 19 O -0.002807 0.001007 0.080351 -0.003944 0.033169 0.028730 20 O 0.000370 -0.000068 0.027155 0.002152 -0.004529 -0.004122 21 O 0.030032 0.036414 0.010667 0.002957 0.002994 -0.003720 22 O -0.003296 -0.003700 -0.001733 -0.000525 -0.037852 0.007268 23 H 0.000072 -0.000767 0.015101 -0.000576 0.006181 -0.003592 19 20 21 22 23 1 H 0.014418 0.017480 -0.001763 0.001035 0.000037 2 C -0.026685 -0.005625 -0.009613 0.004698 -0.001673 3 H -0.013986 -0.003586 -0.000270 0.000225 0.000229 4 H -0.042339 0.007014 0.001124 -0.000386 0.000788 5 C -0.380977 -0.141295 0.024250 0.010457 -0.052677 6 C 0.150779 -0.004267 0.156518 -0.060331 0.019645 7 H 0.015611 0.012364 -0.003255 0.002091 -0.001557 8 H -0.015617 -0.033418 0.010241 -0.009608 0.002519 9 C 0.012249 0.021754 -0.312263 0.021849 -0.018125 10 H -0.012131 -0.002353 -0.107355 -0.039799 0.010041 11 C -0.001451 0.002407 0.104159 -0.005565 0.006461 12 H 0.000395 0.000279 -0.011261 0.001551 0.000390 13 H -0.002807 0.000370 0.030032 -0.003296 0.000072 14 H 0.001007 -0.000068 0.036414 -0.003700 -0.000767 15 C 0.080351 0.027155 0.010667 -0.001733 0.015101 16 H -0.003944 0.002152 0.002957 -0.000525 -0.000576 17 H 0.033169 -0.004529 0.002994 -0.037852 0.006181 18 H 0.028730 -0.004122 -0.003720 0.007268 -0.003592 19 O 8.840301 -0.350769 -0.003519 -0.009879 -0.000425 20 O -0.350769 8.925382 -0.002219 0.005335 0.010334 21 O -0.003519 -0.002219 8.820549 -0.214665 0.019948 22 O -0.009879 0.005335 -0.214665 8.581607 0.164951 23 H -0.000425 0.010334 0.019948 0.164951 0.585895 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005803 -0.015169 -0.004221 0.000800 -0.000058 0.001493 2 C -0.015169 0.021130 0.015341 0.000070 0.013774 0.012412 3 H -0.004221 0.015341 0.005800 -0.003447 0.005411 0.001454 4 H 0.000800 0.000070 -0.003447 0.003200 -0.007023 0.000523 5 C -0.000058 0.013774 0.005411 -0.007023 0.002930 0.054474 6 C 0.001493 0.012412 0.001454 0.000523 0.054474 -0.012243 7 H 0.007639 -0.017692 -0.008635 0.000986 -0.045673 -0.003161 8 H -0.002942 0.007417 0.002195 -0.000270 0.014445 -0.005006 9 C 0.000753 0.002082 -0.000209 0.000043 0.000247 -0.003851 10 H -0.000190 0.000410 0.000214 0.000019 0.002462 -0.000521 11 C -0.000380 0.000343 0.000439 -0.000013 0.003489 -0.001257 12 H -0.000103 0.000066 0.000083 0.000008 0.001051 0.000941 13 H 0.000029 -0.000124 -0.000017 -0.000006 0.001078 -0.000446 14 H -0.000016 0.000052 0.000010 0.000002 0.000763 -0.000957 15 C 0.007121 -0.017005 -0.012637 0.003941 -0.059249 -0.009654 16 H 0.000297 0.001429 -0.000691 0.000116 0.008358 -0.004760 17 H -0.000354 0.001035 0.000849 -0.000107 0.010205 0.002045 18 H 0.002073 -0.005862 -0.004341 0.001201 -0.041658 -0.001529 19 O 0.000926 -0.029684 0.000542 0.000398 0.042831 -0.012105 20 O -0.007718 0.008292 0.002339 -0.001028 0.002317 -0.016957 21 O 0.000200 -0.000492 -0.000146 0.000021 -0.006479 0.001314 22 O -0.000003 -0.000323 0.000000 0.000015 -0.001281 0.000589 23 H 0.000038 -0.000138 -0.000008 -0.000032 -0.002065 0.000057 7 8 9 10 11 12 1 H 0.007639 -0.002942 0.000753 -0.000190 -0.000380 -0.000103 2 C -0.017692 0.007417 0.002082 0.000410 0.000343 0.000066 3 H -0.008635 0.002195 -0.000209 0.000214 0.000439 0.000083 4 H 0.000986 -0.000270 0.000043 0.000019 -0.000013 0.000008 5 C -0.045673 0.014445 0.000247 0.002462 0.003489 0.001051 6 C -0.003161 -0.005006 -0.003851 -0.000521 -0.001257 0.000941 7 H 0.091533 -0.017950 -0.009853 -0.009412 -0.002341 -0.005915 8 H -0.017950 -0.002412 0.001473 0.001052 0.001937 0.001668 9 C -0.009853 0.001473 0.013990 -0.004459 -0.000025 -0.000350 10 H -0.009412 0.001052 -0.004459 0.007136 0.002449 0.002050 11 C -0.002341 0.001937 -0.000025 0.002449 -0.002215 -0.000879 12 H -0.005915 0.001668 -0.000350 0.002050 -0.000879 0.001756 13 H -0.000637 0.000129 -0.000100 0.000515 -0.000646 0.000168 14 H 0.000036 -0.000016 0.000395 0.000267 0.000453 0.000143 15 C 0.022253 -0.006743 -0.001226 -0.002350 -0.001347 -0.000300 16 H 0.000785 -0.000631 0.000735 -0.000097 0.000348 0.000006 17 H -0.004080 0.001106 0.000414 0.000355 0.000182 0.000035 18 H 0.005611 -0.001469 -0.000339 -0.000127 -0.000365 -0.000038 19 O -0.015554 0.007595 -0.007005 0.002255 0.000814 0.000374 20 O 0.008240 -0.000717 0.005318 -0.000716 -0.001005 -0.000250 21 O 0.003117 -0.001289 0.001905 -0.001629 0.000280 -0.000270 22 O -0.000475 0.000376 -0.000901 0.000952 0.000085 0.000067 23 H 0.000351 -0.000267 0.000515 -0.000692 -0.000107 0.000003 13 14 15 16 17 18 1 H 0.000029 -0.000016 0.007121 0.000297 -0.000354 0.002073 2 C -0.000124 0.000052 -0.017005 0.001429 0.001035 -0.005862 3 H -0.000017 0.000010 -0.012637 -0.000691 0.000849 -0.004341 4 H -0.000006 0.000002 0.003941 0.000116 -0.000107 0.001201 5 C 0.001078 0.000763 -0.059249 0.008358 0.010205 -0.041658 6 C -0.000446 -0.000957 -0.009654 -0.004760 0.002045 -0.001529 7 H -0.000637 0.000036 0.022253 0.000785 -0.004080 0.005611 8 H 0.000129 -0.000016 -0.006743 -0.000631 0.001106 -0.001469 9 C -0.000100 0.000395 -0.001226 0.000735 0.000414 -0.000339 10 H 0.000515 0.000267 -0.002350 -0.000097 0.000355 -0.000127 11 C -0.000646 0.000453 -0.001347 0.000348 0.000182 -0.000365 12 H 0.000168 0.000143 -0.000300 0.000006 0.000035 -0.000038 13 H -0.000118 -0.000005 -0.000011 0.000002 -0.000072 0.000049 14 H -0.000005 -0.000417 -0.000210 -0.000021 0.000031 -0.000028 15 C -0.000011 -0.000210 0.061086 -0.006080 -0.010418 0.028106 16 H 0.000002 -0.000021 -0.006080 -0.002609 0.004462 -0.002400 17 H -0.000072 0.000031 -0.010418 0.004462 0.001172 -0.007326 18 H 0.000049 -0.000028 0.028106 -0.002400 -0.007326 0.024618 19 O 0.000155 0.000107 0.007541 0.000825 0.000684 0.007800 20 O -0.000123 -0.000144 -0.000307 -0.000098 -0.000350 -0.001445 21 O -0.000095 -0.000438 0.002765 -0.000026 -0.000378 0.000573 22 O 0.000080 0.000045 0.000470 -0.000069 0.000062 0.000298 23 H -0.000017 -0.000017 0.001009 0.000005 -0.000011 0.000298 19 20 21 22 23 1 H 0.000926 -0.007718 0.000200 -0.000003 0.000038 2 C -0.029684 0.008292 -0.000492 -0.000323 -0.000138 3 H 0.000542 0.002339 -0.000146 0.000000 -0.000008 4 H 0.000398 -0.001028 0.000021 0.000015 -0.000032 5 C 0.042831 0.002317 -0.006479 -0.001281 -0.002065 6 C -0.012105 -0.016957 0.001314 0.000589 0.000057 7 H -0.015554 0.008240 0.003117 -0.000475 0.000351 8 H 0.007595 -0.000717 -0.001289 0.000376 -0.000267 9 C -0.007005 0.005318 0.001905 -0.000901 0.000515 10 H 0.002255 -0.000716 -0.001629 0.000952 -0.000692 11 C 0.000814 -0.001005 0.000280 0.000085 -0.000107 12 H 0.000374 -0.000250 -0.000270 0.000067 0.000003 13 H 0.000155 -0.000123 -0.000095 0.000080 -0.000017 14 H 0.000107 -0.000144 -0.000438 0.000045 -0.000017 15 C 0.007541 -0.000307 0.002765 0.000470 0.001009 16 H 0.000825 -0.000098 -0.000026 -0.000069 0.000005 17 H 0.000684 -0.000350 -0.000378 0.000062 -0.000011 18 H 0.007800 -0.001445 0.000573 0.000298 0.000298 19 O 0.439149 -0.173630 -0.004081 0.000162 0.000409 20 O -0.173630 0.893808 0.003483 0.000027 0.000491 21 O -0.004081 0.003483 0.001665 -0.000325 0.000615 22 O 0.000162 0.000027 -0.000325 0.004252 0.000629 23 H 0.000409 0.000491 0.000615 0.000629 -0.001350 Mulliken charges and spin densities: 1 2 1 H 0.250716 -0.003984 2 C -1.629152 -0.002635 3 H 0.230660 0.000325 4 H 0.280704 -0.000581 5 C 2.372360 0.000349 6 C -0.795411 0.002857 7 H 0.369812 -0.000828 8 H 0.335626 -0.000319 9 C 0.804567 -0.000449 10 H 0.354077 -0.000059 11 C -1.275174 0.000239 12 H 0.267762 0.000312 13 H 0.260685 -0.000213 14 H 0.239902 0.000036 15 C -1.383693 0.006756 16 H 0.315600 -0.000113 17 H 0.347249 -0.000459 18 H 0.172842 0.003700 19 O -0.312480 0.270508 20 O -0.479776 0.719822 21 O -0.549948 0.000290 22 O -0.413728 0.004731 23 H 0.236799 -0.000285 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.867072 -0.006875 5 C 2.372360 0.000349 6 C -0.089973 0.001710 9 C 1.158644 -0.000508 11 C -0.506824 0.000374 15 C -0.548003 0.009884 19 O -0.312480 0.270508 20 O -0.479776 0.719822 21 O -0.549948 0.000290 22 O -0.176929 0.004446 Electronic spatial extent (au): = 1550.9811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3624 Y= -3.6829 Z= 1.4714 Tot= 4.1934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3689 YY= -62.0586 ZZ= -62.6149 XY= 2.5589 XZ= 2.8099 YZ= 0.8226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0214 YY= 0.2889 ZZ= -0.2674 XY= 2.5589 XZ= 2.8099 YZ= 0.8226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8505 YYY= 12.1703 ZZZ= -1.9832 XYY= 3.8443 XXY= -8.0978 XXZ= 2.1962 XZZ= -1.2833 YZZ= 0.5493 YYZ= 0.8432 XYZ= 4.2037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1085.3426 YYYY= -498.3277 ZZZZ= -359.3026 XXXY= 12.5684 XXXZ= -7.0913 YYYX= 3.3760 YYYZ= -7.7969 ZZZX= -3.4675 ZZZY= 0.9221 XXYY= -288.8631 XXZZ= -247.6515 YYZZ= -151.4735 XXYZ= 1.5153 YYXZ= 4.7622 ZZXY= -1.5123 N-N= 6.167251814692D+02 E-N=-2.491157117923D+03 KE= 5.340842924879D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.17113 -0.06106 -0.05708 2 C(13) 0.00185 2.08232 0.74303 0.69459 3 H(1) -0.00044 -1.96383 -0.70074 -0.65506 4 H(1) -0.00022 -0.96850 -0.34558 -0.32306 5 C(13) -0.00892 -10.03164 -3.57954 -3.34619 6 C(13) 0.00401 4.50597 1.60784 1.50303 7 H(1) -0.00019 -0.85794 -0.30614 -0.28618 8 H(1) -0.00025 -1.10576 -0.39456 -0.36884 9 C(13) -0.00047 -0.53394 -0.19052 -0.17810 10 H(1) 0.00016 0.73514 0.26232 0.24522 11 C(13) 0.00037 0.41038 0.14643 0.13689 12 H(1) 0.00001 0.05504 0.01964 0.01836 13 H(1) -0.00001 -0.02252 -0.00804 -0.00751 14 H(1) 0.00005 0.21237 0.07578 0.07084 15 C(13) -0.00081 -0.90617 -0.32334 -0.30227 16 H(1) -0.00042 -1.87941 -0.67062 -0.62690 17 H(1) -0.00012 -0.53092 -0.18945 -0.17710 18 H(1) -0.00006 -0.27465 -0.09800 -0.09161 19 O(17) 0.03924 -23.78450 -8.48690 -7.93366 20 O(17) 0.03970 -24.06876 -8.58833 -8.02847 21 O(17) -0.00016 0.09791 0.03494 0.03266 22 O(17) 0.00012 -0.07048 -0.02515 -0.02351 23 H(1) -0.00029 -1.29133 -0.46078 -0.43074 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005421 0.011464 -0.006044 2 Atom -0.002844 0.008389 -0.005545 3 Atom -0.002715 0.004738 -0.002022 4 Atom 0.002427 0.001165 -0.003592 5 Atom -0.007092 0.008350 -0.001258 6 Atom -0.000658 0.002557 -0.001899 7 Atom -0.002302 0.004803 -0.002500 8 Atom -0.001632 0.007717 -0.006085 9 Atom 0.003284 -0.001171 -0.002112 10 Atom 0.001331 -0.001111 -0.000220 11 Atom 0.001914 -0.000462 -0.001452 12 Atom 0.000605 0.000342 -0.000948 13 Atom 0.001736 -0.000384 -0.001352 14 Atom 0.001353 -0.000539 -0.000814 15 Atom -0.003891 -0.001573 0.005465 16 Atom -0.002163 0.000106 0.002057 17 Atom -0.003084 -0.003913 0.006997 18 Atom -0.003534 -0.003044 0.006578 19 Atom 1.544701 -0.745701 -0.799000 20 Atom 2.994495 -1.500058 -1.494437 21 Atom 0.008543 -0.004996 -0.003547 22 Atom 0.019588 -0.009017 -0.010571 23 Atom 0.007835 -0.004351 -0.003484 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007303 -0.000164 0.000610 2 Atom -0.013610 -0.005464 0.001202 3 Atom -0.002147 0.000348 -0.002823 4 Atom -0.007441 0.003963 -0.003664 5 Atom 0.002878 -0.001085 -0.009639 6 Atom 0.015683 0.009180 0.005640 7 Atom 0.002861 -0.000328 -0.002214 8 Atom 0.011429 0.000481 0.000723 9 Atom 0.003842 -0.002328 -0.001366 10 Atom 0.001993 -0.002751 -0.001458 11 Atom 0.001907 -0.000328 -0.000248 12 Atom 0.001511 -0.000380 -0.000337 13 Atom 0.001903 0.000385 0.000194 14 Atom 0.000928 -0.000440 -0.000165 15 Atom 0.000645 -0.001484 -0.006289 16 Atom 0.000309 -0.000463 -0.003425 17 Atom 0.000901 -0.003485 -0.002780 18 Atom -0.000975 0.002763 -0.003749 19 Atom -0.093262 0.273152 -0.032673 20 Atom -0.170305 0.495462 -0.013057 21 Atom 0.001208 -0.003763 -0.001017 22 Atom -0.014856 -0.010968 0.005238 23 Atom -0.010245 -0.011127 0.005584 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.345 -1.550 -1.449 0.9364 0.3497 -0.0284 1 H(1) Bbb -0.0061 -3.234 -1.154 -1.079 0.0375 -0.0192 0.9991 Bcc 0.0142 7.579 2.704 2.528 -0.3488 0.9367 0.0311 Baa -0.0139 -1.861 -0.664 -0.621 0.7751 0.4499 0.4436 2 C(13) Bbb -0.0043 -0.580 -0.207 -0.194 -0.2808 -0.3837 0.8797 Bcc 0.0182 2.442 0.871 0.815 -0.5660 0.8064 0.1711 Baa -0.0035 -1.888 -0.674 -0.630 0.7607 0.3774 0.5281 3 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 -0.6063 0.1227 0.7857 Bcc 0.0063 3.346 1.194 1.116 -0.2317 0.9179 -0.3222 Baa -0.0057 -3.027 -1.080 -1.010 0.6377 0.7603 0.1239 4 H(1) Bbb -0.0056 -2.964 -1.058 -0.989 -0.3390 0.1325 0.9314 Bcc 0.0112 5.992 2.138 1.999 0.6917 -0.6360 0.3422 Baa -0.0080 -1.070 -0.382 -0.357 0.7790 -0.4150 -0.4700 5 C(13) Bbb -0.0068 -0.907 -0.324 -0.303 0.6118 0.3392 0.7146 Bcc 0.0147 1.977 0.705 0.659 0.1371 0.8442 -0.5181 Baa -0.0157 -2.106 -0.751 -0.702 0.7694 -0.5757 -0.2767 6 C(13) Bbb -0.0057 -0.760 -0.271 -0.254 -0.0550 -0.4913 0.8693 Bcc 0.0214 2.866 1.023 0.956 0.6364 0.6536 0.4097 Baa -0.0036 -1.928 -0.688 -0.643 0.7178 -0.3949 -0.5735 7 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 0.6221 -0.0061 0.7829 Bcc 0.0064 3.392 1.210 1.132 0.3126 0.9187 -0.2413 Baa -0.0093 -4.965 -1.772 -1.656 0.8302 -0.5574 0.0012 8 H(1) Bbb -0.0061 -3.265 -1.165 -1.089 -0.0235 -0.0328 0.9992 Bcc 0.0154 8.230 2.937 2.745 0.5570 0.8296 0.0403 Baa -0.0034 -0.454 -0.162 -0.152 -0.4862 0.8726 0.0471 9 C(13) Bbb -0.0030 -0.399 -0.142 -0.133 0.2873 0.1087 0.9516 Bcc 0.0064 0.853 0.304 0.285 0.8252 0.4762 -0.3036 Baa -0.0023 -1.235 -0.441 -0.412 0.6714 -0.2820 0.6854 10 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 -0.1208 0.8708 0.4766 Bcc 0.0045 2.401 0.857 0.801 0.7312 0.4028 -0.5505 Baa -0.0016 -0.210 -0.075 -0.070 -0.3374 0.7199 0.6066 11 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.3594 -0.4971 0.7898 Bcc 0.0030 0.404 0.144 0.135 0.8701 0.4844 -0.0910 Baa -0.0010 -0.559 -0.199 -0.186 0.6525 -0.5958 0.4683 12 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 -0.2132 0.4487 0.8679 Bcc 0.0021 1.108 0.395 0.370 0.7272 0.6661 -0.1657 Baa -0.0015 -0.805 -0.287 -0.269 -0.5121 0.8245 0.2405 13 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.0381 -0.2580 0.9654 Bcc 0.0029 1.547 0.552 0.516 0.8581 0.5036 0.1007 Baa -0.0009 -0.493 -0.176 -0.165 -0.4105 0.7989 -0.4396 14 H(1) Bbb -0.0009 -0.476 -0.170 -0.159 -0.0228 0.4729 0.8808 Bcc 0.0018 0.969 0.346 0.323 0.9116 0.3716 -0.1759 Baa -0.0053 -0.710 -0.253 -0.237 0.1568 0.8430 0.5145 15 C(13) Bbb -0.0041 -0.544 -0.194 -0.182 0.9803 -0.1964 0.0230 Bcc 0.0093 1.254 0.448 0.418 -0.1205 -0.5007 0.8572 Baa -0.0025 -1.325 -0.473 -0.442 0.1149 0.7874 0.6057 16 H(1) Bbb -0.0022 -1.176 -0.420 -0.392 0.9901 -0.1404 -0.0053 Bcc 0.0047 2.501 0.892 0.834 -0.0809 -0.6003 0.7957 Baa -0.0046 -2.449 -0.874 -0.817 -0.1382 0.9717 0.1916 17 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.9468 0.0728 0.3136 Bcc 0.0088 4.673 1.667 1.559 -0.2908 -0.2247 0.9300 Baa -0.0043 -2.315 -0.826 -0.772 0.2331 0.9363 0.2626 18 H(1) Bbb -0.0042 -2.260 -0.807 -0.754 0.9436 -0.1525 -0.2939 Bcc 0.0086 4.575 1.632 1.526 0.2352 -0.3163 0.9191 Baa -0.8359 60.487 21.583 20.176 -0.1011 0.2448 0.9643 19 O(17) Bbb -0.7442 53.849 19.215 17.962 0.0680 0.9687 -0.2388 Bcc 1.5801 -114.336 -40.798 -38.138 0.9926 -0.0414 0.1145 Baa -1.5492 112.097 39.999 37.392 -0.1122 -0.1272 0.9855 20 O(17) Bbb -1.5058 108.955 38.878 36.344 0.0231 0.9912 0.1305 Bcc 3.0549 -221.053 -78.877 -73.735 0.9934 -0.0375 0.1083 Baa -0.0056 0.403 0.144 0.134 0.0789 0.8243 0.5606 21 O(17) Bbb -0.0042 0.303 0.108 0.101 0.2835 -0.5577 0.7801 Bcc 0.0098 -0.706 -0.252 -0.236 0.9557 0.0974 -0.2777 Baa -0.0155 1.124 0.401 0.375 0.2704 0.8972 -0.3492 22 O(17) Bbb -0.0140 1.016 0.363 0.339 0.3917 0.2288 0.8912 Bcc 0.0296 -2.140 -0.764 -0.714 0.8795 -0.3778 -0.2895 Baa -0.0107 -5.696 -2.033 -1.900 0.6326 0.5105 0.5824 23 H(1) Bbb -0.0095 -5.078 -1.812 -1.694 0.0124 0.7452 -0.6668 Bcc 0.0202 10.774 3.845 3.594 0.7744 -0.4290 -0.4651 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.3373699 665,-1.2351410418,-1.3648826788\C,2.3539813521,-1.1593073697,-0.279897 0904\H,2.3471991468,-2.1638037273,0.1418559606\H,3.2755412279,-0.66428 86409,0.0244158245\C,1.1458500837,-0.3918714294,0.2310901517\C,-0.1434 003313,-0.9861251829,-0.3345662356\H,-0.1012503242,-2.0574238636,-0.12 36313272\H,-0.1116790971,-0.8805428079,-1.4211425286\C,-1.4995188601,- 0.4804137465,0.1636016101\H,-1.5561889476,-0.5218360542,1.2531661269\C ,-2.6214986406,-1.3125856539,-0.4358356751\H,-2.5029675933,-2.36095583 27,-0.16407428\H,-2.61321866,-1.2370721049,-1.5236646363\H,-3.58495472 52,-0.9618516868,-0.0725037241\C,1.1641766744,-0.2672300112,1.74347441 83\H,0.997664453,-1.249034634,2.186300892\H,0.3874567265,0.4066277606, 2.0976118963\H,2.1314780718,0.1009990593,2.0827652236\O,1.2755240641,1 .0149043569,-0.2323230488\O,1.4081856231,1.1287781933,-1.5197008378\O, -1.783477897,0.8578125107,-0.2342725371\O,-1.2698225577,1.7661374101,0 .7295500468\H,-0.4232027559,2.0171074967,0.3378954491\\Version=EM64L-G 09RevD.01\State=2-A\HF=-537.1857353\S2=0.754569\S2-1=0.\S2A=0.750014\R MSD=4.976e-09\RMSF=1.035e-05\Dipole=0.5339705,-1.4539191,0.568209\Quad rupole=0.0136836,0.1960008,-0.2096844,1.893571,2.1010539,0.5993471\PG= C01 [X(C6H13O4)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 6 days 8 hours 20 minutes 16.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 03:11:48 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p005.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.3373699665,-1.2351410418,-1.3648826788 C,0,2.3539813521,-1.1593073697,-0.2798970904 H,0,2.3471991468,-2.1638037273,0.1418559606 H,0,3.2755412279,-0.6642886409,0.0244158245 C,0,1.1458500837,-0.3918714294,0.2310901517 C,0,-0.1434003313,-0.9861251829,-0.3345662356 H,0,-0.1012503242,-2.0574238636,-0.1236313272 H,0,-0.1116790971,-0.8805428079,-1.4211425286 C,0,-1.4995188601,-0.4804137465,0.1636016101 H,0,-1.5561889476,-0.5218360542,1.2531661269 C,0,-2.6214986406,-1.3125856539,-0.4358356751 H,0,-2.5029675933,-2.3609558327,-0.16407428 H,0,-2.61321866,-1.2370721049,-1.5236646363 H,0,-3.5849547252,-0.9618516868,-0.0725037241 C,0,1.1641766744,-0.2672300112,1.7434744183 H,0,0.997664453,-1.249034634,2.186300892 H,0,0.3874567265,0.4066277606,2.0976118963 H,0,2.1314780718,0.1009990593,2.0827652236 O,0,1.2755240641,1.0149043569,-0.2323230488 O,0,1.4081856231,1.1287781933,-1.5197008378 O,0,-1.783477897,0.8578125107,-0.2342725371 O,0,-1.2698225577,1.7661374101,0.7295500468 H,0,-0.4232027559,2.0171074967,0.3378954491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5198 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5282 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5176 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4868 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5307 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5201 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4247 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0876 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.966 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7693 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.857 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0043 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4253 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.2979 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4309 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4778 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.5272 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.6777 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.2679 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.0351 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.4058 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.0967 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8284 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 119.9012 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6018 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.1736 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.517 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.9917 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.1646 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.3297 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5389 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.6968 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 104.891 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.3725 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4794 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.213 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.3392 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.863 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5177 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.2133 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5162 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.421 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.4668 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2806 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8655 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.6211 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.82 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.0021 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 52.3177 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.4439 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -66.657 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.6572 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.5813 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.3681 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.1467 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.6149 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.172 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 51.7002 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -62.2027 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.0626 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -75.0286 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 171.0685 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 46.3338 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 169.8475 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 55.9446 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -68.7901 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -68.8046 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 171.3305 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 50.1554 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.3789 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.486 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.3388 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.7536 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.8888 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.2864 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 55.7137 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -64.1794 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 173.8701 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -52.7917 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -174.2929 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 68.5447 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 68.0373 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -53.4639 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -170.6263 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -177.1983 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 61.3004 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -55.8619 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 59.0078 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -60.792 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 179.2886 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -63.3542 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 176.8461 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 56.9266 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -178.7032 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 61.497 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -58.4224 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -88.5037 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 34.6661 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 151.2884 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 96.9955 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 2.337370 -1.235141 -1.364883 2 6 0 2.353981 -1.159307 -0.279897 3 1 0 2.347199 -2.163804 0.141856 4 1 0 3.275541 -0.664289 0.024416 5 6 0 1.145850 -0.391871 0.231090 6 6 0 -0.143400 -0.986125 -0.334566 7 1 0 -0.101250 -2.057424 -0.123631 8 1 0 -0.111679 -0.880543 -1.421143 9 6 0 -1.499519 -0.480414 0.163602 10 1 0 -1.556189 -0.521836 1.253166 11 6 0 -2.621499 -1.312586 -0.435836 12 1 0 -2.502968 -2.360956 -0.164074 13 1 0 -2.613219 -1.237072 -1.523665 14 1 0 -3.584955 -0.961852 -0.072504 15 6 0 1.164177 -0.267230 1.743474 16 1 0 0.997664 -1.249035 2.186301 17 1 0 0.387457 0.406628 2.097612 18 1 0 2.131478 0.100999 2.082765 19 8 0 1.275524 1.014904 -0.232323 20 8 0 1.408186 1.128778 -1.519701 21 8 0 -1.783478 0.857813 -0.234273 22 8 0 -1.269823 1.766137 0.729550 23 1 0 -0.423203 2.017107 0.337895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087759 0.000000 3 H 1.769964 1.089465 0.000000 4 H 1.770929 1.089460 1.767528 0.000000 5 C 2.162857 1.519752 2.142649 2.156968 0.000000 6 C 2.697736 2.503976 2.795888 3.452768 1.528159 7 H 2.857223 2.619006 2.465097 3.655881 2.110723 8 H 2.475227 2.731233 3.183678 3.689128 2.133085 9 C 4.198523 3.937899 4.198990 4.780626 2.647711 10 H 4.745818 4.248068 4.378071 4.987558 2.891807 11 C 5.045741 4.980282 5.074077 5.950395 3.935152 12 H 5.112560 5.004730 4.863803 6.025394 4.165011 13 H 4.953135 5.121141 5.313994 6.115728 4.233689 14 H 6.067855 5.945836 6.056491 6.867630 4.774679 15 C 3.460508 2.511069 2.749857 2.751487 1.517622 16 H 3.795512 2.815986 2.614919 3.194432 2.139985 17 H 4.299585 3.460046 3.777921 3.712955 2.167179 18 H 3.703233 2.687016 2.990484 2.476156 2.154782 19 O 2.733663 2.427453 3.375305 2.624057 1.486804 20 O 2.544694 2.768931 3.805734 3.014366 2.333766 21 O 4.758164 4.603197 5.131679 5.289365 3.218577 22 O 5.138692 4.765413 5.373329 5.202357 3.277337 23 H 4.593184 4.264274 5.019320 4.579177 2.876893 6 7 8 9 10 6 C 0.000000 7 H 1.092681 0.000000 8 H 1.092155 1.751769 0.000000 9 C 1.530677 2.127115 2.144205 0.000000 10 H 2.175415 2.523975 3.060589 1.091823 0.000000 11 C 2.501560 2.646490 2.730693 1.520090 2.147766 12 H 2.736199 2.421159 3.080601 2.156553 2.507453 13 H 2.752623 2.990494 2.528898 2.158640 3.056086 14 H 3.451603 3.652272 3.726806 2.153270 2.463109 15 C 2.558285 2.879615 3.466808 3.104307 2.775899 16 H 2.779554 2.682703 3.792107 3.304242 2.814556 17 H 2.852553 3.353253 3.779891 2.843926 2.313632 18 H 3.492907 3.809469 4.274640 4.147935 3.830802 19 O 2.455182 3.368460 2.632555 3.177042 3.547795 20 O 2.878329 3.792003 2.521324 3.725285 4.381876 21 O 2.469822 3.367601 2.688020 1.424706 2.041461 22 O 3.158500 4.088166 3.601623 2.328100 2.364530 23 H 3.090291 4.113206 3.404062 2.725151 2.927048 11 12 13 14 15 11 C 0.000000 12 H 1.089488 0.000000 13 H 1.090478 1.767415 0.000000 14 H 1.087783 1.771037 1.768017 0.000000 15 C 4.491492 4.633614 5.087584 5.131718 0.000000 16 H 4.469673 4.360626 5.177110 5.117135 1.089845 17 H 4.292769 4.596661 4.981912 4.728868 1.087562 18 H 5.561687 5.708555 6.108103 6.201003 1.089212 19 O 4.543722 5.067355 4.675605 5.249511 2.357974 20 O 4.834602 5.414156 4.665721 5.603264 3.557624 21 O 2.335280 3.298949 2.596063 2.565671 3.723691 22 O 3.558608 4.399103 3.987600 3.666749 3.329711 23 H 4.064237 4.872867 4.341804 4.363405 3.116669 16 17 18 19 20 16 H 0.000000 17 H 1.766759 0.000000 18 H 1.766025 1.770661 0.000000 19 O 3.324510 2.566566 2.632017 0.000000 20 O 4.422326 3.827315 3.815396 1.299195 0.000000 21 O 4.246497 3.217796 4.611758 3.063034 3.451444 22 O 4.044117 2.542918 4.021532 2.822825 3.554868 23 H 4.012873 2.519408 3.639016 2.053103 2.755681 21 22 23 21 O 0.000000 22 O 1.420510 0.000000 23 H 1.876617 0.965994 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 2.346671 -1.232612 -1.346880 2 6 0 2.358413 -1.150466 -0.262291 3 1 0 2.352930 -2.152528 0.165233 4 1 0 3.277132 -0.650834 0.043071 5 6 0 1.145746 -0.383856 0.239104 6 6 0 -0.139235 -0.985374 -0.328585 7 1 0 -0.094680 -2.055301 -0.111279 8 1 0 -0.103198 -0.885966 -1.415609 9 6 0 -1.499024 -0.481018 0.160875 10 1 0 -1.560221 -0.516327 1.250410 11 6 0 -2.615859 -1.320123 -0.438507 12 1 0 -2.495254 -2.366533 -0.160183 13 1 0 -2.603164 -1.250864 -1.526709 14 1 0 -3.581936 -0.970297 -0.081312 15 6 0 1.157226 -0.250432 1.750806 16 1 0 0.991855 -1.230177 2.198592 17 1 0 0.376924 0.423039 2.097732 18 1 0 2.121928 0.122758 2.092073 19 8 0 1.273055 1.020618 -0.231884 20 8 0 1.410864 1.127472 -1.519323 21 8 0 -1.785411 0.854000 -0.245939 22 8 0 -1.278684 1.769466 0.714790 23 1 0 -0.431178 2.020805 0.325295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7536388 0.9915887 0.8756731 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.7416878622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.7251814692 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: "24-mhp-avtz-17ooh-p005.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) = -537.185735323 A.U. after 1 cycles NFock= 1 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 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 0.13883609D+03 **** Warning!!: The largest beta MO coefficient is 0.13634851D+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= 7.29D+01 1.43D+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= 1.34D+01 3.54D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.71D-01 1.54D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.98D-02 1.38D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.58D-04 1.15D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.40D-06 1.20D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.47D-08 8.85D-06. 49 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.46D-10 8.16D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.26D-12 7.34D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.83D-14 9.75D-09. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 6.50D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 540 with 72 vectors. Isotropic polarizability for W= 0.000000 93.61 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 -- -19.37924 -19.33040 -19.30755 -19.30091 -10.37396 Alpha occ. eigenvalues -- -10.34851 -10.30043 -10.29349 -10.29278 -10.28438 Alpha occ. eigenvalues -- -1.31485 -1.23121 -1.01760 -1.00321 -0.90105 Alpha occ. eigenvalues -- -0.86352 -0.81314 -0.80332 -0.70844 -0.67756 Alpha occ. eigenvalues -- -0.64240 -0.61749 -0.60513 -0.59680 -0.56072 Alpha occ. eigenvalues -- -0.55135 -0.54039 -0.52353 -0.50346 -0.49603 Alpha occ. eigenvalues -- -0.49214 -0.48611 -0.47645 -0.46667 -0.45077 Alpha occ. eigenvalues -- -0.43730 -0.42911 -0.38047 -0.37303 -0.36909 Alpha occ. eigenvalues -- -0.35519 Alpha virt. eigenvalues -- 0.02479 0.03280 0.03490 0.04260 0.05039 Alpha virt. eigenvalues -- 0.05368 0.05696 0.05880 0.06613 0.07461 Alpha virt. eigenvalues -- 0.07623 0.08032 0.09510 0.10208 0.10403 Alpha virt. eigenvalues -- 0.10744 0.10866 0.11225 0.11754 0.12072 Alpha virt. eigenvalues -- 0.12593 0.13152 0.13254 0.13554 0.13978 Alpha virt. eigenvalues -- 0.14406 0.14701 0.15143 0.15509 0.16232 Alpha virt. eigenvalues -- 0.16490 0.17515 0.17599 0.17991 0.18051 Alpha virt. eigenvalues -- 0.19361 0.19483 0.19977 0.20873 0.21003 Alpha virt. eigenvalues -- 0.21147 0.21675 0.22046 0.22629 0.23564 Alpha virt. eigenvalues -- 0.23983 0.24178 0.24632 0.24962 0.25423 Alpha virt. eigenvalues -- 0.25673 0.26566 0.26704 0.27048 0.27237 Alpha virt. eigenvalues -- 0.27957 0.28364 0.28675 0.28787 0.29310 Alpha virt. eigenvalues -- 0.29654 0.30621 0.30757 0.31572 0.32038 Alpha virt. eigenvalues -- 0.32294 0.33124 0.33568 0.34011 0.34431 Alpha virt. eigenvalues -- 0.34646 0.35121 0.35393 0.35728 0.35947 Alpha virt. eigenvalues -- 0.37168 0.37536 0.37791 0.38130 0.39295 Alpha virt. eigenvalues -- 0.39509 0.39824 0.40146 0.40697 0.40840 Alpha virt. eigenvalues -- 0.41290 0.41730 0.42185 0.42377 0.43221 Alpha virt. eigenvalues -- 0.43394 0.43768 0.43891 0.44399 0.45337 Alpha virt. eigenvalues -- 0.45572 0.45863 0.46418 0.46784 0.47230 Alpha virt. eigenvalues -- 0.47512 0.47635 0.48071 0.48348 0.48718 Alpha virt. eigenvalues -- 0.49070 0.49767 0.50550 0.50724 0.51574 Alpha virt. eigenvalues -- 0.51925 0.52272 0.52777 0.53546 0.53924 Alpha virt. eigenvalues -- 0.54530 0.54887 0.55384 0.55994 0.56402 Alpha virt. eigenvalues -- 0.57160 0.57381 0.58024 0.58633 0.59184 Alpha virt. eigenvalues -- 0.60152 0.60495 0.60602 0.61050 0.61798 Alpha virt. eigenvalues -- 0.62115 0.62889 0.63755 0.64182 0.64660 Alpha virt. eigenvalues -- 0.65511 0.65993 0.66632 0.67311 0.67565 Alpha virt. eigenvalues -- 0.69010 0.69454 0.70225 0.71015 0.71288 Alpha virt. eigenvalues -- 0.71672 0.72453 0.73073 0.74304 0.74802 Alpha virt. eigenvalues -- 0.75314 0.75840 0.76607 0.77322 0.77457 Alpha virt. eigenvalues -- 0.78419 0.79184 0.80034 0.80366 0.81045 Alpha virt. eigenvalues -- 0.81159 0.81546 0.82373 0.82694 0.83038 Alpha virt. eigenvalues -- 0.83479 0.84326 0.84884 0.85256 0.85461 Alpha virt. eigenvalues -- 0.86334 0.86609 0.87704 0.88549 0.89052 Alpha virt. eigenvalues -- 0.90114 0.90328 0.90675 0.91553 0.92166 Alpha virt. eigenvalues -- 0.92430 0.92493 0.93579 0.94256 0.94673 Alpha virt. eigenvalues -- 0.95037 0.95228 0.95936 0.96687 0.97409 Alpha virt. eigenvalues -- 0.98071 0.98286 0.99030 0.99574 1.00044 Alpha virt. eigenvalues -- 1.00314 1.01193 1.01617 1.02232 1.02563 Alpha virt. eigenvalues -- 1.03340 1.03969 1.04695 1.05217 1.05861 Alpha virt. eigenvalues -- 1.06524 1.06972 1.08124 1.08446 1.08977 Alpha virt. eigenvalues -- 1.09369 1.10371 1.10943 1.11235 1.11515 Alpha virt. eigenvalues -- 1.12171 1.13030 1.13815 1.14417 1.14932 Alpha virt. eigenvalues -- 1.15264 1.16079 1.16627 1.17688 1.17917 Alpha virt. eigenvalues -- 1.18508 1.18933 1.20264 1.20804 1.21750 Alpha virt. eigenvalues -- 1.22472 1.23047 1.23375 1.24916 1.25250 Alpha virt. eigenvalues -- 1.25861 1.26538 1.27224 1.27460 1.28171 Alpha virt. eigenvalues -- 1.28616 1.29145 1.30846 1.31421 1.32457 Alpha virt. eigenvalues -- 1.32787 1.33047 1.34513 1.34705 1.35117 Alpha virt. eigenvalues -- 1.36298 1.36531 1.37063 1.37260 1.38460 Alpha virt. eigenvalues -- 1.39524 1.39979 1.40827 1.41291 1.42299 Alpha virt. eigenvalues -- 1.43362 1.43645 1.44917 1.45458 1.45697 Alpha virt. eigenvalues -- 1.45877 1.47214 1.47747 1.48357 1.49572 Alpha virt. eigenvalues -- 1.49913 1.50359 1.52365 1.53246 1.54134 Alpha virt. eigenvalues -- 1.54658 1.55237 1.55489 1.56257 1.57155 Alpha virt. eigenvalues -- 1.57223 1.58059 1.58307 1.59313 1.59984 Alpha virt. eigenvalues -- 1.60212 1.60950 1.61237 1.61854 1.62660 Alpha virt. eigenvalues -- 1.63311 1.63500 1.64314 1.64503 1.65797 Alpha virt. eigenvalues -- 1.66234 1.66405 1.66752 1.67219 1.67878 Alpha virt. eigenvalues -- 1.68147 1.69754 1.70067 1.71114 1.71568 Alpha virt. eigenvalues -- 1.72523 1.73323 1.74152 1.74857 1.76035 Alpha virt. eigenvalues -- 1.76914 1.77558 1.77924 1.78507 1.79140 Alpha virt. eigenvalues -- 1.79652 1.79918 1.81245 1.82191 1.82769 Alpha virt. eigenvalues -- 1.83197 1.84051 1.84497 1.85759 1.86368 Alpha virt. eigenvalues -- 1.87710 1.87957 1.88601 1.91046 1.91474 Alpha virt. eigenvalues -- 1.91652 1.92843 1.93364 1.93919 1.95226 Alpha virt. eigenvalues -- 1.96094 1.96698 1.97230 1.98712 1.99563 Alpha virt. eigenvalues -- 1.99772 2.00447 2.02216 2.02842 2.03938 Alpha virt. eigenvalues -- 2.04760 2.05110 2.06225 2.06811 2.09143 Alpha virt. eigenvalues -- 2.09326 2.10172 2.11111 2.11467 2.12274 Alpha virt. eigenvalues -- 2.12814 2.13739 2.14009 2.15685 2.16257 Alpha virt. eigenvalues -- 2.17555 2.18327 2.19003 2.19610 2.20690 Alpha virt. eigenvalues -- 2.21435 2.21746 2.24064 2.24521 2.24913 Alpha virt. eigenvalues -- 2.26120 2.27061 2.27707 2.28476 2.29095 Alpha virt. eigenvalues -- 2.31511 2.32185 2.33813 2.34632 2.35047 Alpha virt. eigenvalues -- 2.36270 2.36759 2.38402 2.38970 2.40538 Alpha virt. eigenvalues -- 2.41771 2.41922 2.44042 2.44628 2.45679 Alpha virt. eigenvalues -- 2.46841 2.48999 2.49438 2.50924 2.52090 Alpha virt. eigenvalues -- 2.53130 2.55652 2.55908 2.56952 2.58579 Alpha virt. eigenvalues -- 2.60315 2.60695 2.62757 2.63582 2.64709 Alpha virt. eigenvalues -- 2.65482 2.67433 2.68620 2.70610 2.71607 Alpha virt. eigenvalues -- 2.72172 2.75004 2.77327 2.78102 2.81994 Alpha virt. eigenvalues -- 2.82246 2.82808 2.86452 2.86929 2.90468 Alpha virt. eigenvalues -- 2.91591 2.93282 2.96011 2.98481 2.99187 Alpha virt. eigenvalues -- 3.00456 3.01922 3.03960 3.05437 3.06856 Alpha virt. eigenvalues -- 3.08274 3.09164 3.10976 3.15379 3.18027 Alpha virt. eigenvalues -- 3.18955 3.20655 3.21053 3.23463 3.24891 Alpha virt. eigenvalues -- 3.25229 3.25766 3.29019 3.29259 3.30659 Alpha virt. eigenvalues -- 3.32465 3.33499 3.35645 3.36523 3.37735 Alpha virt. eigenvalues -- 3.38908 3.41162 3.41896 3.43512 3.45707 Alpha virt. eigenvalues -- 3.46518 3.47413 3.48480 3.49210 3.50213 Alpha virt. eigenvalues -- 3.50756 3.52353 3.52828 3.54318 3.54676 Alpha virt. eigenvalues -- 3.55002 3.56081 3.57516 3.59525 3.60254 Alpha virt. eigenvalues -- 3.61053 3.61707 3.63006 3.63919 3.64105 Alpha virt. eigenvalues -- 3.64965 3.65469 3.67020 3.67866 3.68954 Alpha virt. eigenvalues -- 3.69886 3.71415 3.74214 3.74797 3.75920 Alpha virt. eigenvalues -- 3.76743 3.77769 3.78316 3.79527 3.80503 Alpha virt. eigenvalues -- 3.82396 3.82535 3.83786 3.85265 3.87189 Alpha virt. eigenvalues -- 3.87729 3.88380 3.89677 3.90355 3.91918 Alpha virt. eigenvalues -- 3.92754 3.93716 3.95060 3.96120 3.97204 Alpha virt. eigenvalues -- 3.97540 3.98185 4.00719 4.02075 4.02825 Alpha virt. eigenvalues -- 4.03457 4.04413 4.06086 4.07100 4.08312 Alpha virt. eigenvalues -- 4.08891 4.10742 4.11584 4.12057 4.13755 Alpha virt. eigenvalues -- 4.14070 4.15071 4.16348 4.17990 4.19039 Alpha virt. eigenvalues -- 4.20024 4.22351 4.22966 4.24583 4.25146 Alpha virt. eigenvalues -- 4.26365 4.27419 4.29839 4.30474 4.30622 Alpha virt. eigenvalues -- 4.32673 4.34780 4.37021 4.38537 4.40016 Alpha virt. eigenvalues -- 4.40314 4.42028 4.43486 4.45413 4.45744 Alpha virt. eigenvalues -- 4.47855 4.48771 4.51043 4.52093 4.52898 Alpha virt. eigenvalues -- 4.54648 4.55493 4.57115 4.57677 4.59854 Alpha virt. eigenvalues -- 4.60210 4.61767 4.62573 4.64432 4.65458 Alpha virt. eigenvalues -- 4.67051 4.67917 4.68794 4.70014 4.71561 Alpha virt. eigenvalues -- 4.72181 4.73628 4.75931 4.77636 4.78914 Alpha virt. eigenvalues -- 4.79300 4.80900 4.81030 4.82726 4.83434 Alpha virt. eigenvalues -- 4.85064 4.86797 4.90178 4.91459 4.92604 Alpha virt. eigenvalues -- 4.92778 4.94724 4.97477 4.98715 5.00337 Alpha virt. eigenvalues -- 5.01029 5.03665 5.03911 5.04457 5.06329 Alpha virt. eigenvalues -- 5.08546 5.08936 5.10906 5.11343 5.13149 Alpha virt. eigenvalues -- 5.15331 5.16571 5.16981 5.18372 5.18877 Alpha virt. eigenvalues -- 5.20877 5.22046 5.24314 5.24430 5.25466 Alpha virt. eigenvalues -- 5.27100 5.27821 5.30309 5.31558 5.32737 Alpha virt. eigenvalues -- 5.33096 5.33671 5.36157 5.37121 5.38159 Alpha virt. eigenvalues -- 5.40548 5.42169 5.43807 5.46512 5.47921 Alpha virt. eigenvalues -- 5.49991 5.52166 5.54416 5.56948 5.58668 Alpha virt. eigenvalues -- 5.60369 5.61359 5.63036 5.66765 5.69147 Alpha virt. eigenvalues -- 5.69989 5.73344 5.79178 5.82852 5.85007 Alpha virt. eigenvalues -- 5.87491 5.88446 5.90018 5.90648 5.92500 Alpha virt. eigenvalues -- 5.93597 5.96829 5.98586 5.99892 6.01782 Alpha virt. eigenvalues -- 6.05621 6.06088 6.07019 6.09650 6.11790 Alpha virt. eigenvalues -- 6.14168 6.20191 6.28962 6.32168 6.34626 Alpha virt. eigenvalues -- 6.35100 6.36249 6.40509 6.42704 6.48877 Alpha virt. eigenvalues -- 6.51097 6.51933 6.53990 6.55763 6.59236 Alpha virt. eigenvalues -- 6.61279 6.63941 6.64817 6.65429 6.66440 Alpha virt. eigenvalues -- 6.69055 6.70516 6.71786 6.73497 6.75832 Alpha virt. eigenvalues -- 6.77424 6.82731 6.83002 6.86047 6.87982 Alpha virt. eigenvalues -- 6.94863 6.96798 7.01138 7.04905 7.06523 Alpha virt. eigenvalues -- 7.07003 7.08974 7.09734 7.13890 7.15005 Alpha virt. eigenvalues -- 7.22958 7.23787 7.25798 7.28178 7.30550 Alpha virt. eigenvalues -- 7.38290 7.42174 7.45344 7.48654 7.50906 Alpha virt. eigenvalues -- 7.68158 7.78937 7.82992 7.87648 8.02422 Alpha virt. eigenvalues -- 8.25579 8.40230 8.42061 13.81053 15.43348 Alpha virt. eigenvalues -- 15.96452 16.28444 17.61316 17.90575 18.01304 Alpha virt. eigenvalues -- 18.19840 18.52841 19.76720 Beta occ. eigenvalues -- -19.37060 -19.31336 -19.30755 -19.30079 -10.37429 Beta occ. eigenvalues -- -10.34852 -10.30021 -10.29350 -10.29262 -10.28437 Beta occ. eigenvalues -- -1.28638 -1.23097 -1.01714 -0.98142 -0.88519 Beta occ. eigenvalues -- -0.85892 -0.81211 -0.80250 -0.70644 -0.66862 Beta occ. eigenvalues -- -0.63950 -0.60629 -0.58792 -0.58143 -0.55610 Beta occ. eigenvalues -- -0.53981 -0.52476 -0.51591 -0.50143 -0.49316 Beta occ. eigenvalues -- -0.49042 -0.47907 -0.47081 -0.46558 -0.44982 Beta occ. eigenvalues -- -0.43080 -0.42124 -0.37723 -0.35576 -0.35431 Beta virt. eigenvalues -- -0.03903 0.02483 0.03285 0.03514 0.04268 Beta virt. eigenvalues -- 0.05055 0.05379 0.05694 0.05897 0.06617 Beta virt. eigenvalues -- 0.07466 0.07630 0.08097 0.09532 0.10242 Beta virt. eigenvalues -- 0.10435 0.10772 0.10887 0.11282 0.11793 Beta virt. eigenvalues -- 0.12147 0.12629 0.13206 0.13278 0.13605 Beta virt. eigenvalues -- 0.14049 0.14444 0.14712 0.15159 0.15602 Beta virt. eigenvalues -- 0.16265 0.16540 0.17545 0.17619 0.18032 Beta virt. eigenvalues -- 0.18282 0.19481 0.19595 0.20051 0.20975 Beta virt. eigenvalues -- 0.21062 0.21398 0.21710 0.22459 0.22710 Beta virt. eigenvalues -- 0.23623 0.24019 0.24254 0.24676 0.25008 Beta virt. eigenvalues -- 0.25450 0.25793 0.26561 0.26902 0.27148 Beta virt. eigenvalues -- 0.27381 0.28156 0.28386 0.28854 0.28899 Beta virt. eigenvalues -- 0.29445 0.29689 0.30726 0.30849 0.31639 Beta virt. eigenvalues -- 0.32145 0.32335 0.33131 0.33634 0.34038 Beta virt. eigenvalues -- 0.34481 0.34674 0.35135 0.35436 0.35738 Beta virt. eigenvalues -- 0.36022 0.37200 0.37567 0.37819 0.38178 Beta virt. eigenvalues -- 0.39397 0.39564 0.39829 0.40172 0.40699 Beta virt. eigenvalues -- 0.40844 0.41321 0.41748 0.42195 0.42419 Beta virt. eigenvalues -- 0.43288 0.43419 0.43793 0.43908 0.44405 Beta virt. eigenvalues -- 0.45352 0.45610 0.45905 0.46425 0.46836 Beta virt. eigenvalues -- 0.47284 0.47555 0.47669 0.48086 0.48369 Beta virt. eigenvalues -- 0.48797 0.49091 0.49788 0.50624 0.50746 Beta virt. eigenvalues -- 0.51577 0.51939 0.52296 0.52793 0.53571 Beta virt. eigenvalues -- 0.53964 0.54556 0.54908 0.55389 0.56003 Beta virt. eigenvalues -- 0.56403 0.57192 0.57428 0.58042 0.58672 Beta virt. eigenvalues -- 0.59206 0.60174 0.60537 0.60640 0.61113 Beta virt. eigenvalues -- 0.61821 0.62143 0.62913 0.63791 0.64199 Beta virt. eigenvalues -- 0.64738 0.65527 0.66048 0.66687 0.67382 Beta virt. eigenvalues -- 0.67583 0.69046 0.69478 0.70288 0.71086 Beta virt. eigenvalues -- 0.71329 0.71714 0.72675 0.73108 0.74350 Beta virt. eigenvalues -- 0.74837 0.75411 0.76066 0.76630 0.77330 Beta virt. eigenvalues -- 0.77649 0.78465 0.79229 0.80071 0.80492 Beta virt. eigenvalues -- 0.81059 0.81209 0.81556 0.82504 0.82731 Beta virt. eigenvalues -- 0.83101 0.83496 0.84400 0.85005 0.85299 Beta virt. eigenvalues -- 0.85506 0.86384 0.86678 0.87748 0.88662 Beta virt. eigenvalues -- 0.89095 0.90183 0.90414 0.90820 0.91678 Beta virt. eigenvalues -- 0.92221 0.92478 0.92532 0.93618 0.94301 Beta virt. eigenvalues -- 0.94760 0.95068 0.95312 0.95968 0.96799 Beta virt. eigenvalues -- 0.97457 0.98133 0.98477 0.99067 0.99619 Beta virt. eigenvalues -- 1.00168 1.00374 1.01249 1.01682 1.02313 Beta virt. eigenvalues -- 1.02588 1.03460 1.04043 1.04743 1.05307 Beta virt. eigenvalues -- 1.05915 1.06585 1.07021 1.08225 1.08508 Beta virt. eigenvalues -- 1.09045 1.09474 1.10411 1.10957 1.11323 Beta virt. eigenvalues -- 1.11555 1.12204 1.13074 1.13855 1.14447 Beta virt. eigenvalues -- 1.14984 1.15303 1.16128 1.16634 1.17728 Beta virt. eigenvalues -- 1.17984 1.18584 1.19030 1.20322 1.20832 Beta virt. eigenvalues -- 1.21769 1.22550 1.23060 1.23395 1.24941 Beta virt. eigenvalues -- 1.25287 1.26005 1.26559 1.27310 1.27495 Beta virt. eigenvalues -- 1.28274 1.28666 1.29232 1.30925 1.31461 Beta virt. eigenvalues -- 1.32532 1.32816 1.33131 1.34573 1.34737 Beta virt. eigenvalues -- 1.35199 1.36326 1.36586 1.37090 1.37342 Beta virt. eigenvalues -- 1.38511 1.39674 1.40048 1.40878 1.41341 Beta virt. eigenvalues -- 1.42322 1.43402 1.43725 1.44969 1.45492 Beta virt. eigenvalues -- 1.45766 1.45948 1.47406 1.47805 1.48468 Beta virt. eigenvalues -- 1.49599 1.49987 1.50441 1.52463 1.53305 Beta virt. eigenvalues -- 1.54208 1.54749 1.55349 1.55578 1.56387 Beta virt. eigenvalues -- 1.57172 1.57259 1.58104 1.58378 1.59363 Beta virt. eigenvalues -- 1.60055 1.60344 1.60995 1.61278 1.61879 Beta virt. eigenvalues -- 1.62683 1.63370 1.63542 1.64354 1.64570 Beta virt. eigenvalues -- 1.65858 1.66341 1.66424 1.66865 1.67271 Beta virt. eigenvalues -- 1.67907 1.68248 1.69821 1.70152 1.71169 Beta virt. eigenvalues -- 1.71623 1.72558 1.73457 1.74343 1.74968 Beta virt. eigenvalues -- 1.76044 1.76947 1.77666 1.78134 1.78576 Beta virt. eigenvalues -- 1.79242 1.79697 1.79962 1.81297 1.82237 Beta virt. eigenvalues -- 1.82811 1.83318 1.84115 1.84615 1.85799 Beta virt. eigenvalues -- 1.86496 1.87769 1.88012 1.88650 1.91269 Beta virt. eigenvalues -- 1.91563 1.91837 1.93063 1.93420 1.93987 Beta virt. eigenvalues -- 1.95291 1.96160 1.96803 1.97299 1.98846 Beta virt. eigenvalues -- 1.99735 1.99912 2.00579 2.02364 2.03033 Beta virt. eigenvalues -- 2.03986 2.04821 2.05155 2.06346 2.06888 Beta virt. eigenvalues -- 2.09205 2.09461 2.10629 2.11320 2.11522 Beta virt. eigenvalues -- 2.12396 2.12958 2.14211 2.14233 2.15875 Beta virt. eigenvalues -- 2.16437 2.17688 2.18705 2.19258 2.19665 Beta virt. eigenvalues -- 2.20854 2.21707 2.22112 2.24194 2.25088 Beta virt. eigenvalues -- 2.25165 2.26330 2.27254 2.27950 2.28803 Beta virt. eigenvalues -- 2.29238 2.31993 2.32653 2.34268 2.34883 Beta virt. eigenvalues -- 2.35326 2.36513 2.37168 2.38681 2.39265 Beta virt. eigenvalues -- 2.40766 2.41951 2.42091 2.44375 2.44753 Beta virt. eigenvalues -- 2.45956 2.47156 2.49223 2.49629 2.51223 Beta virt. eigenvalues -- 2.52390 2.53332 2.55839 2.56064 2.57320 Beta virt. eigenvalues -- 2.58780 2.60468 2.61058 2.62949 2.63922 Beta virt. eigenvalues -- 2.64913 2.65870 2.67705 2.68795 2.70745 Beta virt. eigenvalues -- 2.71874 2.72395 2.75237 2.77591 2.78231 Beta virt. eigenvalues -- 2.82197 2.82501 2.83065 2.86683 2.87014 Beta virt. eigenvalues -- 2.90674 2.91775 2.93433 2.96358 2.98674 Beta virt. eigenvalues -- 2.99434 3.00577 3.02059 3.04333 3.05656 Beta virt. eigenvalues -- 3.07120 3.08534 3.09429 3.11245 3.15544 Beta virt. eigenvalues -- 3.18157 3.19054 3.20781 3.21121 3.24005 Beta virt. eigenvalues -- 3.25045 3.25375 3.25927 3.29226 3.29573 Beta virt. eigenvalues -- 3.30759 3.32616 3.33626 3.35712 3.36828 Beta virt. eigenvalues -- 3.37919 3.39196 3.41313 3.42061 3.43539 Beta virt. eigenvalues -- 3.45751 3.46632 3.47568 3.48579 3.49584 Beta virt. eigenvalues -- 3.50341 3.50846 3.52389 3.52880 3.54344 Beta virt. eigenvalues -- 3.54734 3.55144 3.56165 3.57603 3.59590 Beta virt. eigenvalues -- 3.60280 3.61100 3.61769 3.63051 3.63967 Beta virt. eigenvalues -- 3.64207 3.64997 3.65494 3.67046 3.67949 Beta virt. eigenvalues -- 3.69048 3.69934 3.71497 3.74244 3.74822 Beta virt. eigenvalues -- 3.75979 3.76793 3.77877 3.78339 3.79582 Beta virt. eigenvalues -- 3.80600 3.82432 3.82575 3.83828 3.85327 Beta virt. eigenvalues -- 3.87249 3.87803 3.88421 3.89734 3.90389 Beta virt. eigenvalues -- 3.91955 3.92862 3.93753 3.95119 3.96214 Beta virt. eigenvalues -- 3.97249 3.97611 3.98238 4.00831 4.02103 Beta virt. eigenvalues -- 4.02874 4.03522 4.04444 4.06116 4.07164 Beta virt. eigenvalues -- 4.08352 4.09039 4.10780 4.11627 4.12108 Beta virt. eigenvalues -- 4.13863 4.14135 4.15158 4.16383 4.18044 Beta virt. eigenvalues -- 4.19096 4.20125 4.22392 4.23022 4.24627 Beta virt. eigenvalues -- 4.25263 4.26405 4.27461 4.29918 4.30601 Beta virt. eigenvalues -- 4.30686 4.32748 4.34913 4.37105 4.38629 Beta virt. eigenvalues -- 4.40079 4.40586 4.42184 4.43779 4.45472 Beta virt. eigenvalues -- 4.45799 4.47991 4.49203 4.51173 4.52471 Beta virt. eigenvalues -- 4.52989 4.54831 4.55537 4.57175 4.57937 Beta virt. eigenvalues -- 4.59904 4.60470 4.61909 4.62715 4.64677 Beta virt. eigenvalues -- 4.65827 4.67393 4.67965 4.69632 4.70125 Beta virt. eigenvalues -- 4.71666 4.72435 4.74141 4.76367 4.77778 Beta virt. eigenvalues -- 4.79084 4.79603 4.81112 4.81286 4.82975 Beta virt. eigenvalues -- 4.83546 4.85428 4.86826 4.90228 4.91584 Beta virt. eigenvalues -- 4.92760 4.92966 4.95071 4.97560 4.99011 Beta virt. eigenvalues -- 5.00579 5.01166 5.03831 5.04028 5.04606 Beta virt. eigenvalues -- 5.06467 5.08585 5.08984 5.11037 5.11395 Beta virt. eigenvalues -- 5.13176 5.15410 5.16779 5.17037 5.18393 Beta virt. eigenvalues -- 5.18986 5.20918 5.22075 5.24369 5.24488 Beta virt. eigenvalues -- 5.25522 5.27206 5.27917 5.30349 5.31603 Beta virt. eigenvalues -- 5.32797 5.33252 5.33736 5.36211 5.37239 Beta virt. eigenvalues -- 5.38241 5.40792 5.42208 5.43862 5.46547 Beta virt. eigenvalues -- 5.47951 5.50054 5.52217 5.54436 5.57068 Beta virt. eigenvalues -- 5.58722 5.60480 5.61389 5.63130 5.66868 Beta virt. eigenvalues -- 5.69171 5.70007 5.73421 5.79466 5.83465 Beta virt. eigenvalues -- 5.85106 5.87602 5.88546 5.90110 5.90808 Beta virt. eigenvalues -- 5.92575 5.93771 5.97105 5.98792 6.00040 Beta virt. eigenvalues -- 6.01994 6.05889 6.06946 6.08193 6.10296 Beta virt. eigenvalues -- 6.12408 6.14749 6.20371 6.29766 6.34579 Beta virt. eigenvalues -- 6.35938 6.37674 6.38319 6.41459 6.43380 Beta virt. eigenvalues -- 6.49141 6.51960 6.52694 6.54306 6.57123 Beta virt. eigenvalues -- 6.59810 6.62034 6.64530 6.65355 6.65897 Beta virt. eigenvalues -- 6.66965 6.69855 6.71369 6.72727 6.75065 Beta virt. eigenvalues -- 6.76613 6.77918 6.83136 6.84176 6.90662 Beta virt. eigenvalues -- 6.91504 6.96563 6.97335 7.01604 7.05520 Beta virt. eigenvalues -- 7.07231 7.08512 7.10568 7.11313 7.14742 Beta virt. eigenvalues -- 7.16166 7.24453 7.25163 7.27718 7.29466 Beta virt. eigenvalues -- 7.30752 7.40103 7.42993 7.46287 7.50000 Beta virt. eigenvalues -- 7.53163 7.68233 7.78967 7.83724 7.88042 Beta virt. eigenvalues -- 8.03698 8.25617 8.40558 8.42774 13.83834 Beta virt. eigenvalues -- 15.43404 15.96608 16.29521 17.61308 17.90597 Beta virt. eigenvalues -- 18.01318 18.19861 18.52859 19.76761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404519 0.453783 -0.009322 -0.018563 -0.069966 -0.022068 2 C 0.453783 7.585844 0.529992 0.498611 -0.629466 -0.146187 3 H -0.009322 0.529992 0.404360 0.017222 -0.044467 -0.033202 4 H -0.018563 0.498611 0.017222 0.463256 -0.086755 -0.024865 5 C -0.069966 -0.629466 -0.044467 -0.086755 7.365371 -0.903373 6 C -0.022068 -0.146187 -0.033202 -0.024865 -0.903373 7.058965 7 H 0.014194 -0.093819 -0.034959 -0.013519 -0.117293 0.294957 8 H -0.048331 -0.147322 0.000363 -0.005683 -0.118292 0.433211 9 C 0.010977 -0.008623 0.000057 -0.005703 0.091982 -0.164331 10 H -0.000538 -0.006054 0.000396 -0.000769 0.054989 -0.081828 11 C 0.000889 0.001475 -0.000574 0.000608 -0.048746 0.079058 12 H -0.000236 0.001094 0.000788 0.000249 0.007717 -0.007479 13 H 0.000385 -0.000479 -0.000316 -0.000027 0.005279 -0.005407 14 H 0.000067 0.000725 -0.000141 0.000002 -0.005711 0.005955 15 C 0.002747 -0.256717 -0.024834 -0.033865 -1.032335 0.046803 16 H -0.005453 -0.049107 -0.008510 0.001337 -0.088469 0.032427 17 H 0.000243 0.046387 0.009890 -0.002597 0.020511 -0.071245 18 H 0.004752 -0.112089 -0.020015 -0.035844 -0.233095 0.041679 19 O 0.014418 -0.026685 -0.013986 -0.042339 -0.380977 0.150778 20 O 0.017480 -0.005624 -0.003586 0.007014 -0.141295 -0.004267 21 O -0.001763 -0.009613 -0.000270 0.001124 0.024250 0.156518 22 O 0.001035 0.004698 0.000225 -0.000386 0.010457 -0.060331 23 H 0.000037 -0.001673 0.000229 0.000788 -0.052677 0.019645 7 8 9 10 11 12 1 H 0.014194 -0.048331 0.010977 -0.000538 0.000889 -0.000236 2 C -0.093819 -0.147322 -0.008623 -0.006054 0.001475 0.001094 3 H -0.034959 0.000363 0.000057 0.000396 -0.000574 0.000788 4 H -0.013519 -0.005683 -0.005703 -0.000769 0.000608 0.000249 5 C -0.117293 -0.118292 0.091982 0.054989 -0.048746 0.007717 6 C 0.294957 0.433211 -0.164331 -0.081828 0.079058 -0.007479 7 H 0.579584 -0.087174 -0.000500 -0.033170 0.024242 -0.010765 8 H -0.087174 0.797700 -0.081028 0.062236 -0.110440 -0.004700 9 C -0.000500 -0.081028 5.969592 0.389084 -0.491336 0.018901 10 H -0.033170 0.062236 0.389084 0.685698 -0.202676 -0.003658 11 C 0.024242 -0.110440 -0.491336 -0.202676 6.643263 0.388772 12 H -0.010765 -0.004700 0.018901 -0.003658 0.388772 0.363254 13 H 0.005883 -0.028149 -0.076085 -0.008648 0.429842 -0.000518 14 H 0.001730 -0.010239 -0.071924 -0.043769 0.467239 -0.013468 15 C 0.063126 0.042773 -0.083940 -0.007989 -0.008399 0.000846 16 H 0.004971 0.011865 -0.017469 0.003118 -0.000775 -0.000455 17 H -0.014831 0.002863 -0.022284 -0.013716 -0.001987 0.001260 18 H 0.022277 0.000605 0.012599 0.004814 -0.001293 -0.000719 19 O 0.015611 -0.015617 0.012249 -0.012131 -0.001451 0.000395 20 O 0.012364 -0.033418 0.021754 -0.002353 0.002407 0.000279 21 O -0.003255 0.010241 -0.312264 -0.107355 0.104159 -0.011261 22 O 0.002091 -0.009608 0.021849 -0.039799 -0.005565 0.001551 23 H -0.001557 0.002519 -0.018125 0.010041 0.006461 0.000390 13 14 15 16 17 18 1 H 0.000385 0.000067 0.002747 -0.005453 0.000243 0.004752 2 C -0.000479 0.000725 -0.256717 -0.049107 0.046387 -0.112089 3 H -0.000316 -0.000141 -0.024834 -0.008510 0.009890 -0.020015 4 H -0.000027 0.000002 -0.033865 0.001337 -0.002597 -0.035844 5 C 0.005279 -0.005711 -1.032335 -0.088469 0.020511 -0.233095 6 C -0.005407 0.005955 0.046803 0.032427 -0.071245 0.041679 7 H 0.005883 0.001730 0.063126 0.004971 -0.014831 0.022277 8 H -0.028149 -0.010239 0.042773 0.011865 0.002863 0.000605 9 C -0.076085 -0.071924 -0.083940 -0.017469 -0.022284 0.012599 10 H -0.008648 -0.043769 -0.007989 0.003118 -0.013716 0.004814 11 C 0.429842 0.467239 -0.008399 -0.000775 -0.001987 -0.001293 12 H -0.000518 -0.013468 0.000846 -0.000455 0.001260 -0.000719 13 H 0.396022 -0.003087 0.000613 0.000129 -0.000650 0.000157 14 H -0.003087 0.401079 -0.000986 0.000042 -0.000390 0.000088 15 C 0.000613 -0.000986 7.200589 0.443654 0.290907 0.609160 16 H 0.000129 0.000042 0.443654 0.376277 -0.038454 0.019207 17 H -0.000650 -0.000390 0.290907 -0.038454 0.536701 -0.089820 18 H 0.000157 0.000088 0.609160 0.019207 -0.089820 0.580132 19 O -0.002807 0.001007 0.080351 -0.003944 0.033169 0.028730 20 O 0.000370 -0.000068 0.027155 0.002152 -0.004529 -0.004122 21 O 0.030032 0.036414 0.010667 0.002957 0.002994 -0.003720 22 O -0.003296 -0.003700 -0.001733 -0.000525 -0.037852 0.007268 23 H 0.000072 -0.000767 0.015101 -0.000575 0.006181 -0.003592 19 20 21 22 23 1 H 0.014418 0.017480 -0.001763 0.001035 0.000037 2 C -0.026685 -0.005624 -0.009613 0.004698 -0.001673 3 H -0.013986 -0.003586 -0.000270 0.000225 0.000229 4 H -0.042339 0.007014 0.001124 -0.000386 0.000788 5 C -0.380977 -0.141295 0.024250 0.010457 -0.052677 6 C 0.150778 -0.004267 0.156518 -0.060331 0.019645 7 H 0.015611 0.012364 -0.003255 0.002091 -0.001557 8 H -0.015617 -0.033418 0.010241 -0.009608 0.002519 9 C 0.012249 0.021754 -0.312264 0.021849 -0.018125 10 H -0.012131 -0.002353 -0.107355 -0.039799 0.010041 11 C -0.001451 0.002407 0.104159 -0.005565 0.006461 12 H 0.000395 0.000279 -0.011261 0.001551 0.000390 13 H -0.002807 0.000370 0.030032 -0.003296 0.000072 14 H 0.001007 -0.000068 0.036414 -0.003700 -0.000767 15 C 0.080351 0.027155 0.010667 -0.001733 0.015101 16 H -0.003944 0.002152 0.002957 -0.000525 -0.000575 17 H 0.033169 -0.004529 0.002994 -0.037852 0.006181 18 H 0.028730 -0.004122 -0.003720 0.007268 -0.003592 19 O 8.840301 -0.350769 -0.003519 -0.009879 -0.000425 20 O -0.350769 8.925383 -0.002219 0.005335 0.010334 21 O -0.003519 -0.002219 8.820549 -0.214665 0.019948 22 O -0.009879 0.005335 -0.214665 8.581607 0.164951 23 H -0.000425 0.010334 0.019948 0.164951 0.585895 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005803 -0.015169 -0.004221 0.000800 -0.000058 0.001493 2 C -0.015169 0.021131 0.015341 0.000070 0.013774 0.012412 3 H -0.004221 0.015341 0.005800 -0.003447 0.005411 0.001454 4 H 0.000800 0.000070 -0.003447 0.003200 -0.007023 0.000523 5 C -0.000058 0.013774 0.005411 -0.007023 0.002931 0.054474 6 C 0.001493 0.012412 0.001454 0.000523 0.054474 -0.012243 7 H 0.007639 -0.017692 -0.008635 0.000986 -0.045673 -0.003161 8 H -0.002942 0.007417 0.002195 -0.000270 0.014445 -0.005006 9 C 0.000753 0.002082 -0.000209 0.000043 0.000247 -0.003851 10 H -0.000190 0.000410 0.000214 0.000019 0.002462 -0.000521 11 C -0.000380 0.000343 0.000439 -0.000013 0.003489 -0.001257 12 H -0.000103 0.000066 0.000083 0.000008 0.001051 0.000941 13 H 0.000029 -0.000124 -0.000017 -0.000006 0.001078 -0.000446 14 H -0.000016 0.000052 0.000010 0.000002 0.000763 -0.000957 15 C 0.007121 -0.017005 -0.012637 0.003941 -0.059249 -0.009654 16 H 0.000297 0.001429 -0.000691 0.000116 0.008358 -0.004760 17 H -0.000354 0.001035 0.000849 -0.000107 0.010205 0.002045 18 H 0.002073 -0.005862 -0.004341 0.001201 -0.041658 -0.001529 19 O 0.000926 -0.029684 0.000542 0.000398 0.042831 -0.012105 20 O -0.007718 0.008292 0.002339 -0.001028 0.002317 -0.016957 21 O 0.000200 -0.000492 -0.000146 0.000021 -0.006479 0.001314 22 O -0.000003 -0.000323 0.000000 0.000015 -0.001281 0.000589 23 H 0.000038 -0.000138 -0.000008 -0.000032 -0.002065 0.000057 7 8 9 10 11 12 1 H 0.007639 -0.002942 0.000753 -0.000190 -0.000380 -0.000103 2 C -0.017692 0.007417 0.002082 0.000410 0.000343 0.000066 3 H -0.008635 0.002195 -0.000209 0.000214 0.000439 0.000083 4 H 0.000986 -0.000270 0.000043 0.000019 -0.000013 0.000008 5 C -0.045673 0.014445 0.000247 0.002462 0.003489 0.001051 6 C -0.003161 -0.005006 -0.003851 -0.000521 -0.001257 0.000941 7 H 0.091533 -0.017950 -0.009853 -0.009412 -0.002341 -0.005915 8 H -0.017950 -0.002412 0.001473 0.001052 0.001937 0.001668 9 C -0.009853 0.001473 0.013990 -0.004459 -0.000025 -0.000350 10 H -0.009412 0.001052 -0.004459 0.007136 0.002449 0.002050 11 C -0.002341 0.001937 -0.000025 0.002449 -0.002215 -0.000879 12 H -0.005915 0.001668 -0.000350 0.002050 -0.000879 0.001756 13 H -0.000637 0.000129 -0.000100 0.000515 -0.000646 0.000168 14 H 0.000036 -0.000016 0.000395 0.000267 0.000453 0.000143 15 C 0.022253 -0.006743 -0.001226 -0.002350 -0.001347 -0.000300 16 H 0.000785 -0.000631 0.000735 -0.000097 0.000348 0.000006 17 H -0.004080 0.001106 0.000414 0.000355 0.000182 0.000035 18 H 0.005611 -0.001469 -0.000339 -0.000127 -0.000365 -0.000038 19 O -0.015554 0.007595 -0.007005 0.002255 0.000814 0.000374 20 O 0.008240 -0.000717 0.005318 -0.000716 -0.001005 -0.000250 21 O 0.003117 -0.001289 0.001905 -0.001629 0.000280 -0.000270 22 O -0.000475 0.000376 -0.000901 0.000952 0.000085 0.000067 23 H 0.000351 -0.000267 0.000515 -0.000692 -0.000107 0.000003 13 14 15 16 17 18 1 H 0.000029 -0.000016 0.007121 0.000297 -0.000354 0.002073 2 C -0.000124 0.000052 -0.017005 0.001429 0.001035 -0.005862 3 H -0.000017 0.000010 -0.012637 -0.000691 0.000849 -0.004341 4 H -0.000006 0.000002 0.003941 0.000116 -0.000107 0.001201 5 C 0.001078 0.000763 -0.059249 0.008358 0.010205 -0.041658 6 C -0.000446 -0.000957 -0.009654 -0.004760 0.002045 -0.001529 7 H -0.000637 0.000036 0.022253 0.000785 -0.004080 0.005611 8 H 0.000129 -0.000016 -0.006743 -0.000631 0.001106 -0.001469 9 C -0.000100 0.000395 -0.001226 0.000735 0.000414 -0.000339 10 H 0.000515 0.000267 -0.002350 -0.000097 0.000355 -0.000127 11 C -0.000646 0.000453 -0.001347 0.000348 0.000182 -0.000365 12 H 0.000168 0.000143 -0.000300 0.000006 0.000035 -0.000038 13 H -0.000118 -0.000005 -0.000011 0.000002 -0.000072 0.000049 14 H -0.000005 -0.000417 -0.000210 -0.000021 0.000031 -0.000028 15 C -0.000011 -0.000210 0.061086 -0.006080 -0.010418 0.028107 16 H 0.000002 -0.000021 -0.006080 -0.002609 0.004462 -0.002400 17 H -0.000072 0.000031 -0.010418 0.004462 0.001172 -0.007326 18 H 0.000049 -0.000028 0.028107 -0.002400 -0.007326 0.024618 19 O 0.000155 0.000107 0.007542 0.000825 0.000684 0.007800 20 O -0.000123 -0.000144 -0.000307 -0.000098 -0.000350 -0.001446 21 O -0.000095 -0.000438 0.002765 -0.000026 -0.000378 0.000573 22 O 0.000080 0.000045 0.000470 -0.000069 0.000062 0.000298 23 H -0.000017 -0.000017 0.001009 0.000005 -0.000011 0.000298 19 20 21 22 23 1 H 0.000926 -0.007718 0.000200 -0.000003 0.000038 2 C -0.029684 0.008292 -0.000492 -0.000323 -0.000138 3 H 0.000542 0.002339 -0.000146 0.000000 -0.000008 4 H 0.000398 -0.001028 0.000021 0.000015 -0.000032 5 C 0.042831 0.002317 -0.006479 -0.001281 -0.002065 6 C -0.012105 -0.016957 0.001314 0.000589 0.000057 7 H -0.015554 0.008240 0.003117 -0.000475 0.000351 8 H 0.007595 -0.000717 -0.001289 0.000376 -0.000267 9 C -0.007005 0.005318 0.001905 -0.000901 0.000515 10 H 0.002255 -0.000716 -0.001629 0.000952 -0.000692 11 C 0.000814 -0.001005 0.000280 0.000085 -0.000107 12 H 0.000374 -0.000250 -0.000270 0.000067 0.000003 13 H 0.000155 -0.000123 -0.000095 0.000080 -0.000017 14 H 0.000107 -0.000144 -0.000438 0.000045 -0.000017 15 C 0.007542 -0.000307 0.002765 0.000470 0.001009 16 H 0.000825 -0.000098 -0.000026 -0.000069 0.000005 17 H 0.000684 -0.000350 -0.000378 0.000062 -0.000011 18 H 0.007800 -0.001446 0.000573 0.000298 0.000298 19 O 0.439149 -0.173630 -0.004081 0.000162 0.000409 20 O -0.173630 0.893808 0.003483 0.000027 0.000491 21 O -0.004081 0.003483 0.001665 -0.000325 0.000615 22 O 0.000162 0.000027 -0.000325 0.004252 0.000629 23 H 0.000409 0.000491 0.000615 0.000629 -0.001350 Mulliken charges and spin densities: 1 2 1 H 0.250716 -0.003984 2 C -1.629152 -0.002634 3 H 0.230660 0.000325 4 H 0.280704 -0.000581 5 C 2.372361 0.000349 6 C -0.795412 0.002857 7 H 0.369812 -0.000828 8 H 0.335627 -0.000319 9 C 0.804567 -0.000449 10 H 0.354077 -0.000059 11 C -1.275174 0.000239 12 H 0.267762 0.000312 13 H 0.260685 -0.000213 14 H 0.239903 0.000036 15 C -1.383693 0.006756 16 H 0.315599 -0.000113 17 H 0.347249 -0.000459 18 H 0.172842 0.003700 19 O -0.312480 0.270508 20 O -0.479776 0.719822 21 O -0.549948 0.000290 22 O -0.413728 0.004731 23 H 0.236799 -0.000285 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.867072 -0.006875 5 C 2.372361 0.000349 6 C -0.089973 0.001710 9 C 1.158644 -0.000508 11 C -0.506824 0.000374 15 C -0.548003 0.009884 19 O -0.312480 0.270508 20 O -0.479776 0.719822 21 O -0.549948 0.000290 22 O -0.176929 0.004446 APT charges: 1 1 H 0.020159 2 C -0.031857 3 H 0.015624 4 H -0.003855 5 C 0.447993 6 C -0.065330 7 H -0.000152 8 H 0.006089 9 C 0.444938 10 H -0.031732 11 C 0.012895 12 H -0.002304 13 H 0.004037 14 H -0.002767 15 C -0.036978 16 H 0.011417 17 H 0.035595 18 H 0.003845 19 O -0.361147 20 O -0.102168 21 O -0.312901 22 O -0.335677 23 H 0.284276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.000071 5 C 0.447993 6 C -0.059393 9 C 0.413206 11 C 0.011861 15 C 0.013879 19 O -0.361147 20 O -0.102168 21 O -0.312901 22 O -0.051400 Electronic spatial extent (au): = 1550.9811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3624 Y= -3.6829 Z= 1.4714 Tot= 4.1934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3689 YY= -62.0586 ZZ= -62.6148 XY= 2.5589 XZ= 2.8099 YZ= 0.8226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0214 YY= 0.2889 ZZ= -0.2674 XY= 2.5589 XZ= 2.8099 YZ= 0.8226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8505 YYY= 12.1703 ZZZ= -1.9832 XYY= 3.8443 XXY= -8.0978 XXZ= 2.1962 XZZ= -1.2833 YZZ= 0.5493 YYZ= 0.8432 XYZ= 4.2037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1085.3425 YYYY= -498.3277 ZZZZ= -359.3026 XXXY= 12.5684 XXXZ= -7.0913 YYYX= 3.3760 YYYZ= -7.7969 ZZZX= -3.4675 ZZZY= 0.9221 XXYY= -288.8630 XXZZ= -247.6515 YYZZ= -151.4734 XXYZ= 1.5153 YYXZ= 4.7622 ZZXY= -1.5123 N-N= 6.167251814692D+02 E-N=-2.491157126057D+03 KE= 5.340842954470D+02 Exact polarizability: 98.126 2.529 92.379 0.759 -0.079 90.312 Approx polarizability: 94.850 2.659 101.302 0.183 -0.311 104.626 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.17114 -0.06107 -0.05709 2 C(13) 0.00185 2.08235 0.74303 0.69460 3 H(1) -0.00044 -1.96385 -0.70075 -0.65507 4 H(1) -0.00022 -0.96851 -0.34559 -0.32306 5 C(13) -0.00892 -10.03163 -3.57953 -3.34619 6 C(13) 0.00401 4.50594 1.60783 1.50302 7 H(1) -0.00019 -0.85792 -0.30613 -0.28617 8 H(1) -0.00025 -1.10573 -0.39455 -0.36883 9 C(13) -0.00047 -0.53393 -0.19052 -0.17810 10 H(1) 0.00016 0.73513 0.26231 0.24521 11 C(13) 0.00037 0.41038 0.14643 0.13689 12 H(1) 0.00001 0.05504 0.01964 0.01836 13 H(1) -0.00001 -0.02252 -0.00804 -0.00751 14 H(1) 0.00005 0.21237 0.07578 0.07084 15 C(13) -0.00081 -0.90618 -0.32335 -0.30227 16 H(1) -0.00042 -1.87941 -0.67062 -0.62690 17 H(1) -0.00012 -0.53092 -0.18944 -0.17710 18 H(1) -0.00006 -0.27464 -0.09800 -0.09161 19 O(17) 0.03924 -23.78449 -8.48690 -7.93365 20 O(17) 0.03970 -24.06875 -8.58833 -8.02847 21 O(17) -0.00016 0.09792 0.03494 0.03266 22 O(17) 0.00012 -0.07048 -0.02515 -0.02351 23 H(1) -0.00029 -1.29136 -0.46079 -0.43075 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005421 0.011464 -0.006044 2 Atom -0.002844 0.008389 -0.005545 3 Atom -0.002715 0.004738 -0.002022 4 Atom 0.002427 0.001165 -0.003592 5 Atom -0.007092 0.008350 -0.001258 6 Atom -0.000658 0.002557 -0.001899 7 Atom -0.002302 0.004803 -0.002500 8 Atom -0.001632 0.007717 -0.006085 9 Atom 0.003284 -0.001171 -0.002112 10 Atom 0.001331 -0.001111 -0.000220 11 Atom 0.001914 -0.000462 -0.001452 12 Atom 0.000605 0.000342 -0.000948 13 Atom 0.001736 -0.000384 -0.001352 14 Atom 0.001353 -0.000539 -0.000814 15 Atom -0.003891 -0.001573 0.005464 16 Atom -0.002163 0.000106 0.002057 17 Atom -0.003084 -0.003913 0.006997 18 Atom -0.003534 -0.003044 0.006578 19 Atom 1.544701 -0.745700 -0.799000 20 Atom 2.994495 -1.500058 -1.494437 21 Atom 0.008543 -0.004996 -0.003547 22 Atom 0.019588 -0.009017 -0.010571 23 Atom 0.007835 -0.004351 -0.003484 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007303 -0.000164 0.000610 2 Atom -0.013610 -0.005464 0.001202 3 Atom -0.002147 0.000348 -0.002823 4 Atom -0.007441 0.003963 -0.003664 5 Atom 0.002879 -0.001085 -0.009639 6 Atom 0.015683 0.009180 0.005640 7 Atom 0.002861 -0.000328 -0.002214 8 Atom 0.011429 0.000481 0.000723 9 Atom 0.003842 -0.002328 -0.001366 10 Atom 0.001993 -0.002751 -0.001458 11 Atom 0.001907 -0.000328 -0.000248 12 Atom 0.001511 -0.000380 -0.000337 13 Atom 0.001903 0.000385 0.000194 14 Atom 0.000928 -0.000440 -0.000165 15 Atom 0.000645 -0.001484 -0.006289 16 Atom 0.000309 -0.000463 -0.003425 17 Atom 0.000901 -0.003485 -0.002780 18 Atom -0.000975 0.002763 -0.003749 19 Atom -0.093263 0.273151 -0.032673 20 Atom -0.170304 0.495462 -0.013057 21 Atom 0.001208 -0.003763 -0.001017 22 Atom -0.014856 -0.010968 0.005238 23 Atom -0.010245 -0.011127 0.005584 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.345 -1.550 -1.449 0.9364 0.3497 -0.0284 1 H(1) Bbb -0.0061 -3.234 -1.154 -1.079 0.0375 -0.0192 0.9991 Bcc 0.0142 7.579 2.704 2.528 -0.3488 0.9367 0.0311 Baa -0.0139 -1.861 -0.664 -0.621 0.7751 0.4499 0.4436 2 C(13) Bbb -0.0043 -0.580 -0.207 -0.194 -0.2808 -0.3837 0.8797 Bcc 0.0182 2.442 0.871 0.815 -0.5660 0.8064 0.1711 Baa -0.0035 -1.888 -0.674 -0.630 0.7607 0.3774 0.5281 3 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 -0.6063 0.1227 0.7857 Bcc 0.0063 3.346 1.194 1.116 -0.2317 0.9179 -0.3222 Baa -0.0057 -3.027 -1.080 -1.010 0.6377 0.7603 0.1239 4 H(1) Bbb -0.0056 -2.964 -1.058 -0.989 -0.3390 0.1325 0.9314 Bcc 0.0112 5.992 2.138 1.999 0.6917 -0.6360 0.3422 Baa -0.0080 -1.070 -0.382 -0.357 0.7790 -0.4150 -0.4700 5 C(13) Bbb -0.0068 -0.907 -0.324 -0.303 0.6118 0.3392 0.7146 Bcc 0.0147 1.977 0.705 0.659 0.1371 0.8442 -0.5181 Baa -0.0157 -2.106 -0.751 -0.702 0.7694 -0.5757 -0.2767 6 C(13) Bbb -0.0057 -0.760 -0.271 -0.254 -0.0550 -0.4913 0.8693 Bcc 0.0214 2.866 1.023 0.956 0.6364 0.6536 0.4097 Baa -0.0036 -1.928 -0.688 -0.643 0.7178 -0.3949 -0.5735 7 H(1) Bbb -0.0027 -1.464 -0.522 -0.488 0.6221 -0.0061 0.7829 Bcc 0.0064 3.392 1.210 1.132 0.3126 0.9187 -0.2413 Baa -0.0093 -4.965 -1.772 -1.656 0.8302 -0.5574 0.0012 8 H(1) Bbb -0.0061 -3.265 -1.165 -1.089 -0.0235 -0.0328 0.9992 Bcc 0.0154 8.230 2.937 2.745 0.5570 0.8296 0.0403 Baa -0.0034 -0.454 -0.162 -0.152 -0.4862 0.8726 0.0471 9 C(13) Bbb -0.0030 -0.399 -0.142 -0.133 0.2873 0.1087 0.9516 Bcc 0.0064 0.853 0.304 0.285 0.8252 0.4762 -0.3036 Baa -0.0023 -1.235 -0.441 -0.412 0.6714 -0.2820 0.6854 10 H(1) Bbb -0.0022 -1.166 -0.416 -0.389 -0.1208 0.8708 0.4766 Bcc 0.0045 2.401 0.857 0.801 0.7312 0.4028 -0.5505 Baa -0.0016 -0.210 -0.075 -0.070 -0.3374 0.7199 0.6066 11 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.3594 -0.4971 0.7898 Bcc 0.0030 0.404 0.144 0.135 0.8701 0.4844 -0.0910 Baa -0.0010 -0.559 -0.199 -0.186 0.6525 -0.5958 0.4683 12 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 -0.2132 0.4487 0.8679 Bcc 0.0021 1.108 0.395 0.370 0.7272 0.6661 -0.1657 Baa -0.0015 -0.805 -0.287 -0.269 -0.5121 0.8245 0.2405 13 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 0.0381 -0.2580 0.9654 Bcc 0.0029 1.547 0.552 0.516 0.8581 0.5036 0.1007 Baa -0.0009 -0.493 -0.176 -0.165 -0.4105 0.7989 -0.4396 14 H(1) Bbb -0.0009 -0.476 -0.170 -0.159 -0.0228 0.4729 0.8808 Bcc 0.0018 0.969 0.346 0.323 0.9116 0.3716 -0.1759 Baa -0.0053 -0.710 -0.253 -0.237 0.1568 0.8430 0.5145 15 C(13) Bbb -0.0041 -0.544 -0.194 -0.182 0.9803 -0.1964 0.0230 Bcc 0.0093 1.254 0.448 0.418 -0.1205 -0.5007 0.8572 Baa -0.0025 -1.325 -0.473 -0.442 0.1149 0.7874 0.6057 16 H(1) Bbb -0.0022 -1.176 -0.420 -0.392 0.9901 -0.1404 -0.0053 Bcc 0.0047 2.501 0.892 0.834 -0.0809 -0.6003 0.7957 Baa -0.0046 -2.449 -0.874 -0.817 -0.1382 0.9717 0.1916 17 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.9468 0.0728 0.3136 Bcc 0.0088 4.673 1.667 1.559 -0.2908 -0.2247 0.9300 Baa -0.0043 -2.315 -0.826 -0.772 0.2331 0.9363 0.2626 18 H(1) Bbb -0.0042 -2.260 -0.807 -0.754 0.9436 -0.1525 -0.2939 Bcc 0.0086 4.575 1.632 1.526 0.2352 -0.3163 0.9191 Baa -0.8359 60.486 21.583 20.176 -0.1011 0.2448 0.9643 19 O(17) Bbb -0.7442 53.849 19.215 17.962 0.0680 0.9687 -0.2388 Bcc 1.5801 -114.336 -40.798 -38.138 0.9926 -0.0414 0.1145 Baa -1.5492 112.097 39.999 37.392 -0.1122 -0.1272 0.9855 20 O(17) Bbb -1.5058 108.955 38.878 36.344 0.0231 0.9912 0.1305 Bcc 3.0549 -221.053 -78.877 -73.735 0.9934 -0.0375 0.1083 Baa -0.0056 0.403 0.144 0.134 0.0789 0.8243 0.5606 21 O(17) Bbb -0.0042 0.303 0.108 0.101 0.2835 -0.5577 0.7801 Bcc 0.0098 -0.706 -0.252 -0.236 0.9557 0.0974 -0.2777 Baa -0.0155 1.124 0.401 0.375 0.2704 0.8972 -0.3492 22 O(17) Bbb -0.0140 1.016 0.363 0.339 0.3917 0.2288 0.8912 Bcc 0.0296 -2.140 -0.764 -0.714 0.8795 -0.3778 -0.2895 Baa -0.0107 -5.696 -2.033 -1.900 0.6326 0.5105 0.5824 23 H(1) Bbb -0.0095 -5.078 -1.812 -1.694 0.0124 0.7452 -0.6668 Bcc 0.0202 10.774 3.845 3.594 0.7744 -0.4290 -0.4651 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3269 -0.0003 0.0002 0.0002 3.9566 7.9961 Low frequencies --- 75.4069 90.4089 142.7252 Diagonal vibrational polarizability: 17.6035352 24.1155087 10.6613330 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 -- 75.4062 90.3986 142.7245 Red. masses -- 4.7746 5.8957 4.8783 Frc consts -- 0.0160 0.0284 0.0585 IR Inten -- 0.7374 2.7222 1.8967 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.04 -0.06 -0.02 -0.19 0.12 0.10 0.02 0.08 2 6 -0.04 -0.03 -0.07 -0.04 -0.02 0.10 -0.01 -0.09 0.09 3 1 -0.07 -0.03 -0.06 -0.06 0.05 0.27 -0.17 -0.13 -0.01 4 1 -0.02 -0.06 -0.08 -0.03 0.02 0.03 0.02 -0.23 0.24 5 6 -0.01 0.00 -0.05 -0.03 0.07 -0.02 0.03 0.02 0.02 6 6 -0.03 0.09 -0.10 -0.02 0.07 -0.04 0.02 0.14 -0.10 7 1 -0.01 0.06 -0.27 0.02 0.05 -0.12 0.03 0.10 -0.30 8 1 -0.08 0.25 -0.09 -0.03 0.14 -0.04 0.03 0.35 -0.08 9 6 -0.02 0.00 0.04 -0.05 -0.06 0.01 0.01 0.00 0.00 10 1 0.12 0.05 0.05 -0.07 -0.24 0.00 0.05 -0.09 0.00 11 6 -0.03 -0.12 0.23 0.00 -0.01 -0.16 0.07 -0.07 -0.03 12 1 0.05 -0.08 0.33 0.06 -0.05 -0.36 0.17 -0.07 -0.06 13 1 -0.14 -0.24 0.22 0.01 0.21 -0.15 0.05 -0.03 -0.02 14 1 -0.01 -0.13 0.28 -0.02 -0.13 -0.10 0.04 -0.17 0.00 15 6 -0.04 -0.08 -0.04 -0.07 0.20 -0.03 -0.07 0.00 0.02 16 1 -0.22 -0.07 -0.09 -0.10 0.23 0.04 -0.25 0.01 -0.01 17 1 0.05 0.03 -0.04 -0.07 0.23 -0.10 -0.01 0.10 -0.04 18 1 0.00 -0.25 0.01 -0.07 0.20 -0.04 -0.05 -0.15 0.11 19 8 0.06 0.03 0.05 0.02 0.03 -0.15 0.25 0.01 0.04 20 8 0.32 0.10 0.08 0.26 -0.11 -0.14 -0.27 0.01 -0.02 21 8 -0.16 -0.04 0.00 -0.14 -0.02 0.22 -0.17 -0.01 0.10 22 8 -0.06 0.04 -0.13 0.05 -0.12 0.21 0.15 0.00 -0.09 23 1 -0.08 -0.01 -0.22 -0.06 -0.03 0.04 0.04 -0.01 -0.35 4 5 6 A A A Frequencies -- 169.4186 179.7731 216.1987 Red. masses -- 3.0028 5.3295 1.1015 Frc consts -- 0.0508 0.1015 0.0303 IR Inten -- 2.0446 3.0724 0.3097 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.02 -0.11 0.04 0.15 0.02 0.12 0.24 -0.01 2 6 -0.09 -0.04 -0.11 0.02 0.17 0.02 -0.02 -0.01 0.01 3 1 -0.08 -0.04 -0.12 0.16 0.18 0.04 -0.19 -0.11 -0.22 4 1 -0.02 -0.08 -0.22 -0.06 0.31 0.02 -0.01 -0.18 0.25 5 6 0.01 0.01 0.05 -0.08 0.02 0.00 -0.01 0.00 0.00 6 6 -0.04 0.01 0.16 -0.04 -0.08 -0.01 -0.01 0.01 -0.01 7 1 -0.05 0.03 0.25 0.01 -0.07 0.03 -0.02 0.01 -0.03 8 1 -0.04 -0.10 0.15 -0.05 -0.10 -0.01 -0.01 0.02 -0.01 9 6 -0.09 0.00 0.04 -0.03 -0.07 0.02 -0.01 0.00 -0.02 10 1 -0.21 -0.03 0.04 0.00 -0.10 0.02 -0.01 0.01 -0.02 11 6 0.02 -0.03 -0.15 -0.09 0.01 0.03 -0.01 -0.03 0.02 12 1 0.02 -0.03 -0.17 -0.12 -0.01 -0.04 -0.19 0.05 0.38 13 1 0.19 0.02 -0.14 -0.16 0.08 0.04 0.19 -0.38 0.00 14 1 -0.05 -0.08 -0.29 -0.06 0.03 0.12 -0.03 0.21 -0.26 15 6 0.20 0.03 0.05 -0.14 -0.02 0.01 -0.01 0.02 -0.01 16 1 0.41 0.01 0.09 -0.10 -0.05 -0.04 0.28 -0.02 0.01 17 1 0.15 -0.07 0.14 -0.18 -0.07 0.01 -0.18 -0.18 0.01 18 1 0.20 0.18 -0.10 -0.16 0.01 0.05 -0.11 0.30 -0.05 19 8 0.00 0.01 0.05 -0.18 0.04 0.01 0.02 0.01 -0.01 20 8 0.04 0.03 0.05 0.03 0.07 0.03 0.01 0.02 -0.01 21 8 -0.13 -0.02 0.02 0.03 -0.05 0.05 0.01 0.01 -0.01 22 8 0.06 0.01 -0.11 0.40 -0.08 -0.13 0.02 -0.03 0.03 23 1 0.05 -0.11 -0.20 0.40 -0.30 -0.28 0.02 -0.03 0.04 7 8 9 A A A Frequencies -- 217.6501 252.2224 257.8361 Red. masses -- 1.0603 3.7865 1.1133 Frc consts -- 0.0296 0.1419 0.0436 IR Inten -- 0.0711 2.2513 0.2260 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.25 -0.01 0.23 0.23 0.00 -0.16 -0.40 0.06 2 6 0.01 0.00 0.01 0.15 0.15 0.00 0.01 -0.02 0.03 3 1 -0.14 -0.10 -0.22 0.28 0.12 -0.06 0.21 0.13 0.38 4 1 0.02 -0.15 0.26 0.05 0.27 0.09 -0.01 0.20 -0.29 5 6 0.01 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 0.04 -0.01 0.00 0.02 -0.05 7 1 0.00 -0.01 0.02 -0.04 0.02 -0.07 0.00 0.01 -0.12 8 1 0.00 -0.03 -0.01 0.01 0.09 -0.01 0.01 0.10 -0.04 9 6 0.00 -0.01 0.00 0.02 0.06 0.04 0.00 0.00 -0.03 10 1 0.02 -0.01 0.00 0.02 -0.02 0.04 0.02 0.00 -0.02 11 6 -0.03 0.02 0.02 0.08 0.02 -0.04 -0.03 0.00 0.02 12 1 0.16 -0.05 -0.33 0.02 0.05 0.09 -0.03 0.01 0.03 13 1 -0.27 0.36 0.04 0.25 -0.09 -0.04 -0.07 -0.01 0.02 14 1 0.01 -0.20 0.33 0.03 0.08 -0.22 -0.01 0.02 0.06 15 6 0.00 0.01 0.00 -0.01 -0.19 0.02 0.01 -0.01 -0.01 16 1 0.30 -0.04 0.01 0.17 -0.29 -0.13 0.41 -0.07 0.00 17 1 -0.16 -0.20 0.02 -0.15 -0.39 0.10 -0.20 -0.29 0.05 18 1 -0.09 0.28 -0.04 -0.09 -0.06 0.09 -0.10 0.35 -0.07 19 8 0.01 -0.01 0.00 -0.10 -0.04 -0.03 0.03 0.00 0.02 20 8 0.01 0.00 0.00 0.02 -0.20 -0.03 -0.02 0.01 0.01 21 8 -0.01 -0.01 0.00 -0.14 0.05 0.11 -0.01 0.01 -0.01 22 8 -0.02 0.01 -0.02 -0.03 0.15 -0.04 0.00 -0.01 0.00 23 1 -0.01 -0.01 -0.01 -0.03 0.04 -0.11 0.01 -0.02 0.01 10 11 12 A A A Frequencies -- 302.9782 322.8403 345.5626 Red. masses -- 2.8969 3.9912 2.6621 Frc consts -- 0.1567 0.2451 0.1873 IR Inten -- 2.1703 3.2125 7.9812 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.17 -0.03 -0.22 0.24 -0.07 -0.15 0.05 -0.11 2 6 -0.13 -0.10 -0.04 -0.11 0.13 -0.07 0.00 0.06 -0.11 3 1 -0.21 -0.07 0.02 -0.07 0.09 -0.16 0.15 0.07 -0.09 4 1 -0.06 -0.18 -0.14 -0.07 0.10 -0.12 0.00 0.16 -0.26 5 6 -0.05 -0.01 -0.01 -0.05 0.11 0.08 0.01 0.03 -0.02 6 6 0.00 0.01 0.00 -0.03 0.14 0.01 -0.01 -0.06 0.13 7 1 -0.01 0.01 -0.01 0.00 0.13 -0.04 0.04 0.00 0.40 8 1 -0.03 0.03 0.01 0.04 0.18 0.02 -0.09 -0.34 0.10 9 6 0.07 0.04 0.04 -0.06 0.07 -0.09 -0.02 -0.02 0.08 10 1 0.06 0.04 0.04 -0.08 0.17 -0.08 -0.10 0.00 0.07 11 6 0.23 -0.11 -0.01 0.00 -0.11 0.05 0.00 0.01 -0.01 12 1 0.48 -0.10 -0.08 0.29 -0.09 0.01 -0.05 0.00 -0.04 13 1 0.25 -0.05 0.00 -0.21 -0.09 0.05 0.08 0.05 -0.01 14 1 0.13 -0.38 -0.02 -0.02 -0.34 0.23 -0.02 0.02 -0.07 15 6 -0.12 0.00 -0.02 0.03 -0.07 0.10 -0.19 -0.04 -0.02 16 1 0.03 -0.03 -0.02 0.02 -0.14 -0.05 -0.13 -0.09 -0.12 17 1 -0.25 -0.13 -0.04 0.06 -0.11 0.26 -0.35 -0.17 -0.12 18 1 -0.20 0.17 0.02 0.06 -0.16 0.12 -0.31 0.08 0.19 19 8 -0.12 0.00 -0.01 0.06 0.07 0.01 0.21 0.02 -0.01 20 8 0.00 0.03 0.00 0.01 -0.21 -0.02 0.02 0.02 -0.04 21 8 0.09 0.05 0.03 0.05 0.07 -0.14 0.03 -0.03 0.01 22 8 0.04 0.10 0.01 0.05 -0.14 0.07 -0.03 0.01 0.00 23 1 0.10 0.01 0.08 0.06 -0.07 0.13 -0.09 0.13 -0.05 13 14 15 A A A Frequencies -- 370.1166 398.7007 439.5756 Red. masses -- 2.4176 2.9168 1.3042 Frc consts -- 0.1951 0.2732 0.1485 IR Inten -- 6.6160 2.8682 97.2508 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.18 0.15 0.08 0.09 -0.09 -0.05 -0.06 0.00 2 6 0.05 -0.04 0.14 0.11 0.02 -0.08 -0.03 -0.03 0.00 3 1 -0.02 0.01 0.27 0.29 -0.01 -0.14 -0.10 -0.02 0.03 4 1 0.01 -0.02 0.24 0.04 0.16 -0.09 0.02 -0.10 -0.03 5 6 0.01 0.02 -0.05 0.02 -0.11 -0.02 0.01 0.03 0.01 6 6 -0.04 -0.02 0.08 -0.02 -0.06 -0.02 0.05 -0.01 0.01 7 1 -0.08 0.04 0.40 -0.16 -0.02 0.20 0.03 0.01 0.16 8 1 -0.04 -0.36 0.05 0.05 -0.28 -0.03 0.09 -0.16 -0.01 9 6 -0.07 0.08 -0.03 -0.04 0.10 -0.11 0.06 0.02 -0.04 10 1 -0.11 0.13 -0.03 -0.02 0.11 -0.11 0.08 0.01 -0.04 11 6 0.01 -0.07 0.01 0.01 -0.07 0.02 0.02 0.04 0.02 12 1 0.19 -0.04 0.03 0.24 -0.03 0.09 -0.02 0.04 0.04 13 1 -0.04 -0.10 0.01 -0.12 -0.18 0.01 -0.03 0.02 0.01 14 1 -0.04 -0.23 0.04 -0.02 -0.24 0.10 0.05 0.10 0.05 15 6 0.04 -0.12 -0.04 -0.04 0.13 -0.05 0.00 -0.03 0.01 16 1 0.02 -0.20 -0.20 -0.09 0.26 0.21 0.04 -0.06 -0.04 17 1 0.07 -0.16 0.10 -0.04 0.25 -0.29 -0.03 -0.06 0.02 18 1 0.07 -0.23 0.00 -0.06 0.22 -0.10 -0.02 -0.01 0.04 19 8 0.00 0.03 -0.08 0.01 -0.12 0.07 -0.05 0.03 0.00 20 8 0.01 0.13 -0.08 -0.01 -0.02 0.09 0.00 -0.01 0.01 21 8 -0.05 0.08 -0.04 -0.10 0.13 -0.02 -0.04 0.00 -0.01 22 8 0.02 -0.03 0.04 0.05 -0.02 0.07 0.03 -0.06 0.02 23 1 0.08 -0.13 0.10 -0.03 0.07 -0.05 -0.43 0.65 -0.49 16 17 18 A A A Frequencies -- 471.3463 513.9011 547.0812 Red. masses -- 1.9577 3.0410 3.1902 Frc consts -- 0.2563 0.4732 0.5626 IR Inten -- 51.4954 8.7916 2.4670 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.09 0.05 0.12 -0.01 -0.03 -0.14 0.04 -0.06 2 6 -0.01 0.07 0.06 0.11 -0.04 -0.02 0.08 -0.07 -0.05 3 1 0.09 0.07 0.05 0.18 -0.05 -0.05 0.17 -0.11 -0.16 4 1 -0.11 0.20 0.17 0.07 0.02 0.00 0.14 -0.09 -0.20 5 6 -0.09 -0.03 -0.03 0.05 -0.08 0.01 0.10 -0.07 0.13 6 6 -0.11 -0.01 -0.02 -0.06 0.12 0.09 0.05 0.01 0.04 7 1 -0.06 -0.05 -0.21 -0.11 0.05 -0.30 0.01 -0.06 -0.27 8 1 -0.20 0.18 0.00 -0.20 0.50 0.12 0.16 0.30 0.07 9 6 -0.08 -0.04 0.07 -0.05 0.09 0.16 -0.07 -0.04 -0.05 10 1 -0.11 -0.03 0.06 -0.15 0.26 0.16 -0.15 -0.09 -0.06 11 6 -0.02 -0.08 -0.03 0.09 0.10 0.03 -0.13 -0.11 -0.04 12 1 0.08 -0.08 -0.06 0.08 0.06 -0.10 -0.06 -0.09 0.02 13 1 0.07 -0.05 -0.03 0.27 0.25 0.04 -0.25 -0.18 -0.04 14 1 -0.10 -0.22 -0.10 0.01 0.03 -0.10 -0.12 -0.15 0.05 15 6 0.05 -0.01 -0.05 -0.04 0.00 -0.01 -0.02 -0.01 0.20 16 1 0.11 0.01 0.01 -0.07 0.03 0.04 -0.07 -0.02 0.18 17 1 0.13 0.04 0.02 -0.11 0.00 -0.16 -0.11 -0.05 0.07 18 1 0.12 -0.02 -0.21 -0.10 0.07 0.09 -0.09 0.02 0.37 19 8 0.05 -0.04 0.01 -0.06 -0.06 -0.04 -0.04 -0.01 -0.11 20 8 0.01 0.01 0.01 0.00 0.05 -0.02 0.01 0.11 -0.10 21 8 0.11 0.00 0.00 -0.01 -0.03 -0.11 0.04 0.04 0.01 22 8 0.02 0.06 0.02 0.00 -0.19 -0.01 0.02 0.09 0.03 23 1 -0.27 0.57 -0.28 -0.11 0.05 -0.09 -0.09 0.25 -0.10 19 20 21 A A A Frequencies -- 574.3372 763.5195 835.6404 Red. masses -- 3.6985 4.8897 2.8741 Frc consts -- 0.7188 1.6795 1.1825 IR Inten -- 2.2973 4.0409 6.4559 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.29 0.03 0.16 -0.14 -0.05 -0.17 0.15 0.06 2 6 -0.14 0.10 0.04 0.12 -0.10 -0.05 -0.10 0.03 0.06 3 1 0.19 0.04 -0.11 0.16 -0.11 -0.05 0.07 -0.01 -0.03 4 1 -0.25 0.34 -0.01 0.12 -0.10 -0.03 -0.17 0.15 0.05 5 6 -0.15 -0.14 0.09 -0.05 -0.13 0.03 0.01 -0.16 0.09 6 6 -0.03 -0.10 -0.06 -0.13 -0.18 -0.14 0.12 -0.06 0.16 7 1 -0.16 -0.11 -0.07 -0.20 -0.18 -0.11 0.08 -0.16 -0.32 8 1 0.10 -0.08 -0.06 -0.20 -0.20 -0.14 0.23 0.38 0.20 9 6 0.10 0.04 -0.04 -0.04 0.02 0.05 0.03 -0.02 -0.02 10 1 0.22 0.05 -0.04 0.11 0.10 0.05 -0.16 0.03 -0.03 11 6 0.13 0.09 0.04 0.04 0.03 0.03 0.00 -0.01 -0.01 12 1 0.11 0.09 0.03 0.14 0.03 -0.05 -0.07 -0.01 0.03 13 1 0.13 0.10 0.04 0.27 0.10 0.04 -0.16 -0.04 -0.02 14 1 0.14 0.12 0.04 -0.08 -0.12 -0.15 0.09 0.09 0.13 15 6 0.02 -0.02 0.16 -0.01 -0.03 0.10 0.01 -0.06 -0.21 16 1 0.11 0.02 0.27 0.04 0.11 0.43 -0.05 0.04 -0.01 17 1 0.13 0.04 0.29 0.06 0.10 0.02 -0.03 0.01 -0.44 18 1 0.12 -0.03 -0.10 0.02 0.09 -0.10 -0.03 0.04 -0.22 19 8 0.08 -0.11 -0.09 0.02 0.39 0.02 0.01 0.13 -0.01 20 8 0.02 0.12 -0.09 0.00 -0.08 -0.02 0.00 -0.01 0.00 21 8 -0.07 0.00 0.00 -0.01 0.02 -0.01 -0.05 0.04 -0.03 22 8 -0.02 -0.05 -0.01 0.00 -0.02 0.00 0.01 0.01 0.02 23 1 0.00 -0.08 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.01 22 23 24 A A A Frequencies -- 847.3133 906.8820 944.4105 Red. masses -- 2.3938 1.7403 2.0344 Frc consts -- 1.0126 0.8433 1.0691 IR Inten -- 1.5835 6.4387 4.3344 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.03 -0.02 -0.06 -0.04 0.01 0.26 -0.13 -0.06 2 6 0.02 -0.06 -0.01 0.00 0.04 0.01 0.06 -0.04 -0.06 3 1 0.28 -0.08 -0.06 -0.16 0.05 0.04 0.05 0.00 0.04 4 1 -0.14 0.18 0.08 0.10 -0.11 -0.04 -0.01 0.00 0.07 5 6 -0.06 -0.09 0.02 0.04 0.04 0.00 -0.07 0.06 -0.04 6 6 -0.06 0.21 0.05 -0.04 -0.12 0.01 -0.10 -0.04 0.09 7 1 -0.19 0.27 0.36 -0.06 -0.17 -0.26 -0.03 -0.09 -0.18 8 1 0.02 -0.13 0.03 -0.04 0.17 0.04 -0.23 0.20 0.11 9 6 0.03 0.04 -0.09 -0.06 0.06 -0.06 0.04 -0.11 -0.05 10 1 -0.07 -0.26 -0.09 -0.26 -0.14 -0.07 -0.22 -0.12 -0.07 11 6 0.02 0.02 -0.05 0.03 0.12 -0.02 0.13 0.00 -0.02 12 1 0.08 0.09 0.20 0.48 0.26 0.34 -0.19 -0.01 0.07 13 1 -0.32 -0.21 -0.06 -0.17 -0.28 -0.05 -0.27 0.00 -0.02 14 1 0.14 0.08 0.23 -0.01 -0.19 0.14 0.39 0.37 0.34 15 6 -0.02 -0.04 -0.01 0.03 0.03 -0.01 -0.02 0.04 0.04 16 1 0.02 0.06 0.21 -0.05 -0.04 -0.19 0.02 -0.04 -0.13 17 1 0.04 0.06 -0.08 -0.05 -0.06 -0.02 0.01 -0.03 0.24 18 1 0.01 0.05 -0.19 -0.02 -0.03 0.18 0.03 -0.07 0.03 19 8 -0.01 0.05 -0.01 0.01 -0.01 0.01 0.01 0.00 0.01 20 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 8 0.08 -0.10 0.09 0.04 -0.04 0.08 -0.06 0.02 -0.07 22 8 -0.03 -0.01 -0.04 -0.03 -0.03 -0.05 0.03 0.05 0.05 23 1 -0.02 0.00 -0.02 -0.02 -0.02 -0.02 0.03 0.00 0.01 25 26 27 A A A Frequencies -- 956.2058 1002.2556 1029.4912 Red. masses -- 1.4101 1.7150 1.3135 Frc consts -- 0.7597 1.0150 0.8202 IR Inten -- 0.8904 0.8421 0.8127 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.25 0.03 0.38 -0.17 -0.08 0.30 0.04 -0.05 2 6 0.07 -0.08 0.06 0.00 -0.04 -0.09 -0.06 -0.08 -0.04 3 1 0.33 -0.22 -0.28 0.05 0.03 0.09 0.33 -0.06 0.00 4 1 0.13 -0.01 -0.25 -0.16 0.09 0.18 -0.35 0.32 0.20 5 6 -0.05 0.03 0.06 -0.09 0.03 -0.06 -0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.16 -0.01 0.05 -0.01 -0.02 0.01 7 1 0.05 0.00 0.00 0.45 -0.02 -0.08 -0.01 -0.02 -0.04 8 1 0.06 0.00 0.00 0.18 0.10 0.06 0.15 0.03 0.02 9 6 -0.01 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 -0.02 10 1 0.02 0.01 0.00 -0.12 0.04 0.02 0.15 0.03 -0.02 11 6 -0.01 0.01 0.01 -0.04 0.05 0.00 -0.02 0.00 0.02 12 1 0.05 0.01 0.00 0.22 0.10 0.09 0.01 -0.02 -0.06 13 1 0.04 0.00 0.01 0.03 -0.10 -0.01 0.12 0.05 0.02 14 1 -0.04 -0.05 -0.04 -0.14 -0.18 -0.05 -0.08 -0.06 -0.10 15 6 -0.06 0.07 -0.07 -0.08 -0.02 0.05 0.07 0.07 0.00 16 1 0.12 -0.12 -0.39 0.11 0.03 0.22 -0.12 -0.07 -0.37 17 1 0.08 -0.04 0.42 0.12 0.10 0.26 -0.14 -0.15 -0.03 18 1 0.11 -0.20 -0.26 0.06 -0.01 -0.34 -0.05 -0.04 0.46 19 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 0.02 0.03 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 23 1 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1037.9131 1075.1767 1121.1828 Red. masses -- 4.7234 2.3441 2.1446 Frc consts -- 2.9979 1.5965 1.5884 IR Inten -- 1.5533 4.8679 3.6079 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.14 -0.02 0.16 -0.23 -0.04 -0.10 0.19 0.03 2 6 0.04 0.04 -0.03 0.04 0.05 -0.06 -0.06 -0.04 0.05 3 1 -0.20 0.08 0.07 -0.25 0.12 0.14 0.19 -0.09 -0.09 4 1 0.13 -0.15 -0.01 0.10 -0.15 0.06 -0.16 0.19 -0.01 5 6 -0.03 0.00 -0.01 -0.04 -0.03 0.02 0.06 -0.01 -0.09 6 6 -0.02 -0.05 0.07 -0.03 -0.03 0.09 0.07 -0.04 -0.07 7 1 -0.19 -0.10 -0.15 -0.42 -0.08 -0.14 0.09 -0.03 -0.02 8 1 -0.08 0.16 0.09 0.14 0.22 0.12 -0.43 -0.09 -0.09 9 6 0.11 0.05 0.02 0.13 0.17 -0.05 0.08 0.13 0.15 10 1 0.14 0.09 0.03 0.32 0.32 -0.03 -0.19 0.25 0.14 11 6 -0.01 -0.14 -0.05 -0.09 -0.05 -0.02 -0.02 -0.05 -0.13 12 1 -0.45 -0.22 -0.16 -0.08 -0.08 -0.13 -0.13 0.01 0.13 13 1 -0.24 0.02 -0.05 0.00 -0.01 -0.03 -0.48 -0.25 -0.14 14 1 0.15 0.19 0.07 -0.15 -0.10 -0.15 0.11 0.03 0.19 15 6 -0.05 0.01 0.01 -0.04 0.04 -0.01 0.00 0.02 0.05 16 1 0.07 -0.01 0.00 0.05 -0.05 -0.16 0.02 -0.01 0.00 17 1 0.06 0.02 0.20 0.02 -0.02 0.23 0.00 -0.01 0.10 18 1 0.04 -0.05 -0.17 0.04 -0.09 -0.09 0.00 -0.02 0.10 19 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 8 0.09 0.27 0.20 -0.02 -0.15 -0.01 -0.02 -0.04 -0.03 22 8 -0.10 -0.19 -0.20 0.02 0.05 0.05 0.01 0.00 0.02 23 1 -0.06 0.05 0.04 0.01 -0.05 -0.03 0.00 -0.02 -0.01 31 32 33 A A A Frequencies -- 1166.8743 1188.2143 1234.2160 Red. masses -- 2.0776 2.3396 2.3388 Frc consts -- 1.6667 1.9462 2.0991 IR Inten -- 16.9839 50.8997 12.8355 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.18 0.03 -0.02 0.15 0.01 -0.05 0.15 0.01 2 6 0.02 -0.06 0.05 -0.01 -0.06 0.03 -0.09 0.00 0.02 3 1 0.22 -0.13 -0.13 0.21 -0.11 -0.11 0.01 0.03 0.07 4 1 0.00 0.07 -0.11 -0.04 0.09 -0.08 -0.23 0.22 0.10 5 6 -0.01 0.14 -0.04 -0.01 0.13 -0.04 0.25 -0.05 -0.10 6 6 -0.09 -0.02 0.09 0.02 -0.07 0.01 0.00 0.01 0.05 7 1 0.09 -0.04 -0.09 0.17 -0.08 -0.14 -0.25 -0.03 -0.09 8 1 -0.34 0.17 0.10 0.09 0.09 0.02 -0.42 0.03 0.04 9 6 0.16 -0.06 -0.04 -0.12 0.15 -0.12 0.00 -0.04 -0.11 10 1 0.40 0.06 -0.03 -0.28 0.32 -0.13 -0.12 -0.11 -0.13 11 6 -0.08 0.04 -0.02 0.06 -0.08 0.07 -0.01 0.01 0.07 12 1 0.22 0.08 0.01 -0.28 -0.17 -0.18 0.07 -0.03 -0.11 13 1 0.06 -0.18 -0.03 0.08 0.32 0.08 0.23 0.11 0.08 14 1 -0.20 -0.24 -0.10 0.15 0.30 -0.06 -0.09 -0.02 -0.13 15 6 0.02 -0.09 0.00 0.01 -0.07 0.01 -0.10 0.03 0.04 16 1 -0.06 0.08 0.32 -0.05 0.07 0.26 0.25 -0.04 0.04 17 1 0.04 0.09 -0.27 0.04 0.07 -0.17 0.12 0.10 0.37 18 1 -0.07 0.18 -0.03 -0.04 0.14 -0.05 0.08 -0.16 -0.25 19 8 -0.01 -0.02 0.03 -0.01 -0.02 0.04 -0.01 0.02 -0.02 20 8 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.01 -0.01 0.04 21 8 -0.03 0.03 -0.01 0.04 -0.08 0.07 0.01 0.00 0.02 22 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.02 -0.01 0.05 -0.01 -0.04 -0.06 -0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 1261.5618 1290.8051 1318.1305 Red. masses -- 4.0081 2.8821 1.4839 Frc consts -- 3.7584 2.8293 1.5191 IR Inten -- 4.0531 13.3939 8.8941 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.01 -0.05 -0.24 -0.06 0.05 0.11 -0.07 -0.04 2 6 -0.05 -0.03 -0.06 0.04 0.05 0.04 -0.02 0.01 -0.05 3 1 0.09 0.06 0.14 -0.21 -0.01 -0.08 0.03 0.08 0.14 4 1 -0.19 0.12 0.16 0.13 -0.08 -0.06 -0.04 -0.06 0.15 5 6 0.13 0.08 0.13 -0.09 -0.18 -0.12 0.06 -0.02 0.15 6 6 -0.02 -0.03 -0.06 0.05 0.06 0.04 -0.07 0.01 -0.03 7 1 -0.54 -0.04 0.04 0.44 0.07 0.01 0.55 0.04 0.05 8 1 0.30 -0.01 -0.04 -0.45 -0.04 0.02 -0.35 -0.07 -0.04 9 6 -0.02 -0.01 0.09 0.04 -0.01 -0.08 -0.02 -0.03 -0.04 10 1 0.07 -0.23 0.09 -0.24 0.11 -0.10 0.18 0.59 -0.01 11 6 0.02 0.00 -0.03 -0.03 0.00 0.04 0.01 0.00 -0.03 12 1 -0.04 0.03 0.08 0.07 -0.02 -0.10 0.06 0.03 0.04 13 1 -0.10 -0.05 -0.03 0.13 0.04 0.04 -0.05 -0.02 -0.03 14 1 0.05 -0.03 0.09 -0.08 0.00 -0.11 0.06 0.07 0.05 15 6 -0.06 0.00 -0.04 0.05 0.08 0.03 -0.02 0.01 -0.03 16 1 0.13 -0.04 -0.08 -0.08 -0.01 -0.17 0.06 -0.05 -0.13 17 1 0.08 0.12 0.01 -0.13 -0.16 0.09 -0.01 0.03 -0.06 18 1 0.05 -0.03 -0.30 0.03 -0.10 0.26 0.04 -0.04 -0.14 19 8 -0.04 -0.03 0.27 -0.02 0.01 0.18 0.00 -0.01 -0.01 20 8 0.03 0.03 -0.27 0.02 0.00 -0.16 0.00 0.01 -0.01 21 8 0.00 0.01 -0.03 0.00 0.00 0.02 0.01 -0.01 0.03 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.03 -0.04 -0.02 -0.02 -0.05 -0.01 -0.03 -0.05 37 38 39 A A A Frequencies -- 1333.6857 1379.9012 1412.3379 Red. masses -- 1.5239 1.3038 1.2835 Frc consts -- 1.5971 1.4627 1.5085 IR Inten -- 2.2229 8.8401 18.1619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.07 0.03 0.00 0.01 0.00 0.35 -0.30 0.06 2 6 0.00 0.01 0.04 0.01 -0.01 0.01 -0.09 0.07 0.05 3 1 -0.09 -0.02 -0.05 -0.03 -0.02 -0.03 0.39 -0.10 -0.32 4 1 -0.01 0.07 -0.06 0.00 0.05 -0.05 0.20 -0.32 -0.19 5 6 0.04 -0.05 -0.13 -0.03 0.02 -0.02 0.01 -0.01 -0.04 6 6 -0.04 0.01 0.05 0.07 0.03 -0.01 0.01 0.01 0.02 7 1 0.11 -0.01 -0.06 -0.56 0.00 -0.02 -0.05 -0.01 -0.05 8 1 0.42 0.04 0.06 0.03 -0.08 -0.03 -0.03 -0.03 0.01 9 6 -0.11 -0.04 0.01 0.00 -0.12 -0.01 -0.01 0.00 0.00 10 1 0.68 0.28 0.07 -0.28 0.72 0.00 0.10 -0.03 0.00 11 6 0.02 0.00 -0.06 -0.01 0.03 -0.01 -0.02 -0.02 -0.01 12 1 0.04 0.07 0.17 0.06 0.05 0.03 0.09 0.02 0.08 13 1 -0.07 0.01 -0.05 0.08 -0.07 -0.01 0.07 0.08 0.00 14 1 0.14 0.07 0.17 0.01 -0.06 0.10 0.04 0.08 0.06 15 6 -0.02 0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.08 16 1 0.07 0.03 0.09 -0.06 -0.01 -0.02 0.00 -0.15 -0.27 17 1 0.06 0.01 0.18 -0.01 -0.01 -0.03 -0.07 0.10 -0.27 18 1 -0.04 -0.03 0.13 0.00 0.05 -0.01 0.10 0.03 -0.25 19 8 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.01 0.00 0.00 0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.03 0.01 0.04 0.04 -0.01 -0.04 -0.04 40 41 42 A A A Frequencies -- 1416.5558 1419.4229 1434.1086 Red. masses -- 1.4742 1.2719 1.2973 Frc consts -- 1.7429 1.5099 1.5720 IR Inten -- 22.2793 14.7490 12.4953 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.06 0.02 -0.10 0.09 -0.02 -0.17 0.19 -0.02 2 6 -0.04 0.02 0.02 0.03 -0.02 -0.02 0.05 -0.04 0.00 3 1 0.11 -0.02 -0.08 -0.11 0.03 0.11 -0.28 0.03 0.12 4 1 0.06 -0.10 -0.08 -0.07 0.10 0.07 -0.10 0.23 0.00 5 6 0.05 -0.01 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.04 6 6 -0.13 0.00 -0.03 0.04 0.00 0.00 -0.07 0.01 0.01 7 1 0.24 0.03 0.07 -0.10 -0.02 -0.03 0.17 -0.01 -0.13 8 1 0.52 0.04 0.00 -0.18 -0.03 -0.01 0.32 -0.12 0.00 9 6 0.11 -0.01 0.02 0.00 0.02 0.01 0.04 0.00 0.01 10 1 -0.50 0.15 -0.01 0.08 -0.12 0.01 -0.16 0.03 0.00 11 6 -0.06 -0.03 -0.01 -0.10 -0.08 -0.05 0.00 0.00 0.00 12 1 0.20 0.01 0.01 0.45 0.09 0.32 -0.03 -0.01 -0.05 13 1 0.21 0.04 0.00 0.36 0.39 -0.01 0.00 -0.06 0.00 14 1 0.05 0.14 0.11 0.19 0.39 0.23 -0.02 -0.03 0.00 15 6 -0.02 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.12 16 1 0.11 0.08 0.20 -0.06 -0.01 -0.04 -0.04 -0.22 -0.39 17 1 0.05 -0.02 0.18 -0.02 -0.02 -0.04 -0.09 0.14 -0.36 18 1 -0.04 -0.11 0.15 0.01 0.04 -0.04 0.13 0.10 -0.39 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.13 0.15 0.02 0.05 0.06 -0.01 -0.05 -0.04 43 44 45 A A A Frequencies -- 1441.6621 1460.7887 1487.0188 Red. masses -- 1.1132 1.0878 1.0595 Frc consts -- 1.3631 1.3676 1.3803 IR Inten -- 33.5637 2.9685 1.6034 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.05 -0.08 0.01 0.09 -0.30 0.04 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.02 3 1 0.00 0.01 0.01 -0.10 -0.05 -0.10 -0.31 -0.16 -0.36 4 1 0.00 0.00 0.01 -0.06 0.12 0.01 -0.12 0.34 -0.12 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.04 6 6 0.01 0.00 0.00 0.01 -0.06 -0.05 0.00 0.01 0.00 7 1 0.02 0.00 0.00 -0.02 0.09 0.64 0.01 -0.02 -0.12 8 1 -0.05 0.01 0.00 -0.03 0.67 0.03 -0.05 -0.14 -0.01 9 6 -0.03 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 10 1 0.08 -0.01 0.00 0.02 0.04 0.00 -0.02 0.00 -0.01 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 12 1 -0.07 -0.01 0.00 0.04 -0.01 -0.07 -0.08 0.03 0.18 13 1 -0.07 0.01 0.00 0.04 -0.08 0.00 -0.04 0.18 0.01 14 1 -0.02 -0.04 -0.04 0.03 0.06 0.04 -0.05 -0.10 -0.05 15 6 0.00 0.00 0.02 -0.01 0.01 0.03 -0.03 0.01 -0.01 16 1 -0.03 -0.02 -0.05 0.09 -0.05 -0.06 0.42 -0.03 0.07 17 1 -0.05 -0.01 -0.06 -0.04 0.04 -0.13 0.01 0.15 -0.21 18 1 0.04 -0.01 -0.08 0.05 -0.07 -0.04 0.02 -0.28 0.19 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.21 0.62 0.72 0.00 -0.02 -0.02 0.01 0.00 0.02 46 47 48 A A A Frequencies -- 1492.6854 1497.5091 1503.0540 Red. masses -- 1.0489 1.0464 1.0609 Frc consts -- 1.3769 1.3826 1.4121 IR Inten -- 6.6566 0.8240 3.4109 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 -0.01 0.37 0.41 -0.03 -0.28 0.13 -0.03 2 6 -0.01 0.00 -0.01 -0.03 -0.03 0.01 0.00 0.00 -0.03 3 1 0.09 0.05 0.11 -0.11 0.09 0.27 0.30 0.11 0.24 4 1 0.04 -0.10 0.03 0.13 -0.01 -0.43 0.06 -0.30 0.30 5 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.04 0.01 -0.03 6 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 7 1 0.03 0.02 0.12 -0.02 0.00 0.01 -0.06 -0.01 -0.03 8 1 0.02 0.13 0.01 -0.03 0.01 0.00 0.02 -0.02 0.00 9 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.01 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 11 6 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.38 0.10 0.53 0.02 -0.01 -0.04 -0.02 -0.01 -0.04 13 1 0.07 0.46 0.01 0.00 -0.04 0.00 0.07 -0.06 0.00 14 1 -0.11 -0.46 0.08 0.01 0.03 0.00 0.02 -0.01 0.08 15 6 0.01 0.00 0.01 0.00 0.04 0.00 -0.03 0.01 0.01 16 1 -0.08 0.02 0.01 0.12 0.08 0.18 0.49 -0.10 -0.02 17 1 -0.05 -0.07 0.02 -0.28 -0.21 -0.16 0.06 0.26 -0.30 18 1 0.03 0.01 -0.06 0.18 -0.39 -0.05 0.00 -0.25 0.24 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 -0.03 -0.03 -0.01 -0.02 -0.02 0.01 0.00 0.02 49 50 51 A A A Frequencies -- 1508.4082 1525.3107 3054.0573 Red. masses -- 1.0546 1.0542 1.0560 Frc consts -- 1.4137 1.4451 5.8033 IR Inten -- 4.6979 11.3277 3.0219 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 0.01 0.30 0.25 -0.01 0.00 -0.01 -0.08 2 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 3 1 -0.05 -0.03 -0.07 -0.14 0.05 0.15 0.00 -0.10 0.05 4 1 -0.03 0.07 -0.01 0.09 0.02 -0.35 0.08 0.04 0.03 5 6 0.00 0.00 0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.04 7 1 0.05 -0.01 -0.07 0.04 0.02 0.06 -0.03 0.66 -0.14 8 1 -0.07 -0.06 -0.01 -0.08 0.05 0.00 -0.02 -0.06 0.57 9 6 -0.02 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.03 -0.08 -0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.09 11 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 12 1 -0.31 -0.06 -0.18 -0.04 0.00 0.02 0.03 -0.24 0.07 13 1 0.55 -0.31 -0.03 0.05 0.01 0.00 0.01 0.02 -0.24 14 1 0.13 -0.22 0.60 0.00 -0.04 0.04 -0.16 0.06 0.06 15 6 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.00 0.00 -0.01 16 1 -0.04 0.02 0.03 0.12 -0.15 -0.23 -0.01 -0.07 0.03 17 1 -0.03 -0.05 0.02 0.39 0.40 0.08 -0.04 0.03 0.02 18 1 0.01 -0.01 -0.02 -0.24 0.34 0.25 0.06 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.02 0.01 0.03 0.03 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3059.2336 3061.5820 3065.3270 Red. masses -- 1.0399 1.0368 1.0388 Frc consts -- 5.7342 5.7256 5.7511 IR Inten -- 21.7216 5.4939 16.5366 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.09 0.01 0.02 0.37 0.01 0.02 0.30 2 6 -0.01 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 0.00 3 1 0.00 -0.11 0.05 0.01 0.42 -0.18 0.01 0.32 -0.14 4 1 0.09 0.05 0.03 -0.40 -0.22 -0.14 -0.32 -0.18 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 7 1 -0.01 0.23 -0.05 0.00 0.03 -0.01 -0.01 0.20 -0.04 8 1 -0.01 -0.03 0.24 0.00 -0.01 0.06 0.00 -0.02 0.17 9 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.01 0.00 -0.14 0.01 0.00 -0.12 -0.01 0.00 0.12 11 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.49 -0.14 0.00 0.02 -0.01 -0.01 0.06 -0.02 13 1 -0.01 -0.05 0.61 0.00 0.00 0.05 0.00 0.00 0.06 14 1 0.38 -0.14 -0.15 0.02 -0.01 -0.01 0.05 -0.02 -0.02 15 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.04 16 1 -0.01 -0.04 0.02 -0.06 -0.36 0.16 0.07 0.41 -0.18 17 1 -0.03 0.02 0.01 -0.22 0.19 0.09 0.26 -0.22 -0.11 18 1 0.04 0.02 0.01 0.34 0.13 0.11 -0.40 -0.16 -0.13 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 -- 3069.2753 3104.3010 3134.4860 Red. masses -- 1.0827 1.1014 1.1017 Frc consts -- 6.0091 6.2535 6.3773 IR Inten -- 14.4891 7.0597 21.1730 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.01 0.00 0.04 -0.02 0.00 0.03 -0.01 4 1 0.00 0.00 0.00 0.03 0.01 0.01 0.02 0.01 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 -0.02 0.01 0.00 0.05 -0.07 0.00 0.01 -0.01 7 1 0.00 0.21 -0.04 0.02 -0.60 0.11 0.00 -0.09 0.02 8 1 0.00 0.01 -0.08 -0.02 -0.06 0.74 -0.01 -0.01 0.08 9 6 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 -0.05 -0.02 0.93 -0.01 0.00 0.19 -0.01 0.00 0.14 11 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.05 -0.07 12 1 -0.02 0.11 -0.03 -0.01 0.09 -0.02 0.08 -0.66 0.16 13 1 0.00 0.00 -0.03 0.00 0.01 -0.12 -0.01 -0.04 0.68 14 1 0.09 -0.04 -0.03 0.01 -0.01 0.00 -0.12 0.05 0.03 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.13 0.06 0.00 0.01 0.00 0.00 0.03 -0.01 17 1 -0.05 0.04 0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 18 1 0.12 0.05 0.04 0.03 0.01 0.01 0.04 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 -- 3136.3296 3141.6530 3150.6340 Red. masses -- 1.1028 1.1021 1.1028 Frc consts -- 6.3912 6.4092 6.4498 IR Inten -- 0.7566 29.1475 15.8753 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 2 6 0.03 0.05 0.00 -0.04 -0.06 0.01 0.00 0.00 0.00 3 1 0.00 -0.39 0.17 0.00 0.53 -0.23 0.00 -0.02 0.01 4 1 -0.35 -0.19 -0.12 0.46 0.24 0.16 -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 -0.01 0.00 0.00 0.06 -0.01 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.03 12 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.04 -0.41 0.12 13 1 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.03 -0.25 14 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.76 -0.28 -0.29 15 6 -0.04 -0.06 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 16 1 0.08 0.51 -0.24 0.06 0.38 -0.18 0.00 0.00 0.00 17 1 -0.04 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 18 1 0.50 0.18 0.17 0.37 0.14 0.13 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.4254 3158.4536 3767.8782 Red. masses -- 1.1026 1.1022 1.0678 Frc consts -- 6.4684 6.4784 8.9319 IR Inten -- 9.3622 4.4825 88.5529 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.86 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.31 0.12 0.00 -0.02 0.01 0.00 0.00 0.00 4 1 0.30 0.17 0.09 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.06 -0.27 0.12 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.63 -0.54 -0.28 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.32 0.14 0.11 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 -0.26 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1029.140791820.050162060.97606 X 0.99964 0.00692 0.02609 Y -0.00821 0.99873 0.04963 Z -0.02572 -0.04983 0.99843 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08416 0.04759 0.04203 Rotational constants (GHZ): 1.75364 0.99159 0.87567 Zero-point vibrational energy 509842.1 (Joules/Mol) 121.85519 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.49 130.06 205.35 243.76 258.65 (Kelvin) 311.06 313.15 362.89 370.97 435.92 464.49 497.19 532.51 573.64 632.45 678.16 739.39 787.13 826.34 1098.53 1202.30 1219.09 1304.80 1358.79 1375.77 1442.02 1481.21 1493.32 1546.94 1613.13 1678.87 1709.57 1775.76 1815.10 1857.18 1896.49 1918.87 1985.37 2032.04 2038.11 2042.23 2063.36 2074.23 2101.75 2139.49 2147.64 2154.58 2162.56 2170.26 2194.58 4394.10 4401.55 4404.93 4410.32 4416.00 4466.39 4509.82 4512.47 4520.13 4533.05 4539.95 4544.30 5421.13 Zero-point correction= 0.194189 (Hartree/Particle) Thermal correction to Energy= 0.206060 Thermal correction to Enthalpy= 0.207004 Thermal correction to Gibbs Free Energy= 0.156877 Sum of electronic and zero-point Energies= -536.991547 Sum of electronic and thermal Energies= -536.979676 Sum of electronic and thermal Enthalpies= -536.978731 Sum of electronic and thermal Free Energies= -537.028858 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.304 43.933 105.500 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.736 Vibrational 127.527 37.971 33.479 Vibration 1 0.599 1.965 4.007 Vibration 2 0.602 1.956 3.651 Vibration 3 0.616 1.910 2.767 Vibration 4 0.625 1.880 2.442 Vibration 5 0.629 1.867 2.331 Vibration 6 0.645 1.816 1.991 Vibration 7 0.646 1.814 1.979 Vibration 8 0.664 1.759 1.715 Vibration 9 0.667 1.750 1.676 Vibration 10 0.694 1.668 1.400 Vibration 11 0.708 1.630 1.296 Vibration 12 0.724 1.584 1.186 Vibration 13 0.742 1.534 1.079 Vibration 14 0.765 1.473 0.967 Vibration 15 0.800 1.384 0.828 Vibration 16 0.828 1.314 0.734 Vibration 17 0.869 1.219 0.624 Vibration 18 0.902 1.146 0.550 Vibration 19 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.694388D-72 -72.158398 -166.150852 Total V=0 0.145201D+18 17.161970 39.516897 Vib (Bot) 0.689953D-86 -86.161180 -198.393450 Vib (Bot) 1 0.273301D+01 0.436641 1.005404 Vib (Bot) 2 0.227427D+01 0.356842 0.821659 Vib (Bot) 3 0.142362D+01 0.153393 0.353201 Vib (Bot) 4 0.118974D+01 0.075452 0.173735 Vib (Bot) 5 0.111733D+01 0.048183 0.110945 Vib (Bot) 6 0.916363D+00 -0.037932 -0.087343 Vib (Bot) 7 0.909706D+00 -0.041099 -0.094633 Vib (Bot) 8 0.772990D+00 -0.111826 -0.257489 Vib (Bot) 9 0.754114D+00 -0.122563 -0.282212 Vib (Bot) 10 0.626635D+00 -0.202985 -0.467391 Vib (Bot) 11 0.581286D+00 -0.235610 -0.542513 Vib (Bot) 12 0.535442D+00 -0.271288 -0.624663 Vib (Bot) 13 0.491857D+00 -0.308161 -0.709567 Vib (Bot) 14 0.447468D+00 -0.349238 -0.804151 Vib (Bot) 15 0.393401D+00 -0.405164 -0.932926 Vib (Bot) 16 0.357450D+00 -0.446784 -1.028759 Vib (Bot) 17 0.315848D+00 -0.500522 -1.152494 Vib (Bot) 18 0.287657D+00 -0.541125 -1.245986 Vib (Bot) 19 0.266821D+00 -0.573779 -1.321176 Vib (V=0) 0.144274D+04 3.159188 7.274299 Vib (V=0) 1 0.327837D+01 0.515658 1.187347 Vib (V=0) 2 0.282858D+01 0.451569 1.039776 Vib (V=0) 3 0.200887D+01 0.302952 0.697572 Vib (V=0) 4 0.179054D+01 0.252983 0.582515 Vib (V=0) 5 0.172411D+01 0.236564 0.544708 Vib (V=0) 6 0.154390D+01 0.188618 0.434310 Vib (V=0) 7 0.153806D+01 0.186973 0.430521 Vib (V=0) 8 0.142061D+01 0.152473 0.351083 Vib (V=0) 9 0.140481D+01 0.147619 0.339905 Vib (V=0) 10 0.130167D+01 0.114500 0.263647 Vib (V=0) 11 0.126674D+01 0.102688 0.236448 Vib (V=0) 12 0.123260D+01 0.090821 0.209123 Vib (V=0) 13 0.120137D+01 0.079678 0.183465 Vib (V=0) 14 0.117099D+01 0.068553 0.157849 Vib (V=0) 15 0.113621D+01 0.055459 0.127699 Vib (V=0) 16 0.111463D+01 0.047131 0.108523 Vib (V=0) 17 0.109141D+01 0.037986 0.087466 Vib (V=0) 18 0.107684D+01 0.032152 0.074033 Vib (V=0) 19 0.106674D+01 0.028058 0.064607 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.703335D+06 5.847162 13.463588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002726 -0.000002901 -0.000005873 2 6 -0.000003235 -0.000001112 -0.000009011 3 1 0.000000412 -0.000004713 0.000002756 4 1 0.000000649 0.000002183 -0.000000597 5 6 0.000019032 0.000024442 -0.000022872 6 6 -0.000009288 0.000001888 -0.000003015 7 1 0.000006451 -0.000004457 -0.000003049 8 1 -0.000001329 0.000000498 -0.000009912 9 6 0.000009392 -0.000006717 0.000018811 10 1 -0.000004294 -0.000005131 0.000007646 11 6 0.000003312 0.000016254 -0.000002657 12 1 0.000003411 0.000000965 0.000003477 13 1 -0.000001344 -0.000000791 -0.000007706 14 1 -0.000000984 0.000002894 0.000002047 15 6 0.000004789 0.000008501 0.000013548 16 1 -0.000002942 -0.000002883 -0.000000549 17 1 0.000001871 0.000002003 0.000006232 18 1 0.000003307 0.000000186 0.000002310 19 8 -0.000008893 -0.000016645 0.000032322 20 8 -0.000006366 -0.000023766 0.000000187 21 8 -0.000018006 0.000003103 -0.000032172 22 8 -0.000009957 -0.000007197 0.000015459 23 1 0.000011285 0.000013393 -0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032322 RMS 0.000010348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058027 RMS 0.000010419 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 --- 0.00179 0.00223 0.00295 0.00347 0.00775 Eigenvalues --- 0.00827 0.01581 0.02912 0.03559 0.03706 Eigenvalues --- 0.03824 0.04217 0.04415 0.04502 0.04513 Eigenvalues --- 0.04545 0.04553 0.04666 0.06087 0.06589 Eigenvalues --- 0.06981 0.07486 0.08151 0.11224 0.12332 Eigenvalues --- 0.12442 0.12700 0.13040 0.13798 0.14496 Eigenvalues --- 0.14695 0.14855 0.15364 0.17949 0.18472 Eigenvalues --- 0.18726 0.20172 0.20934 0.21691 0.25861 Eigenvalues --- 0.27449 0.28889 0.29257 0.30679 0.32019 Eigenvalues --- 0.33164 0.33531 0.33925 0.34130 0.34201 Eigenvalues --- 0.34327 0.34378 0.34422 0.34508 0.34616 Eigenvalues --- 0.34959 0.35000 0.35112 0.36514 0.41105 Eigenvalues --- 0.50872 0.51892 0.54586 Angle between quadratic step and forces= 72.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029667 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00001 0.00000 0.00001 0.00001 2.05558 R2 2.05879 0.00001 0.00000 0.00002 0.00002 2.05881 R3 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 R4 2.87192 0.00001 0.00000 0.00004 0.00004 2.87195 R5 2.88780 0.00001 0.00000 0.00005 0.00005 2.88785 R6 2.86789 0.00002 0.00000 0.00008 0.00008 2.86797 R7 2.80965 -0.00005 0.00000 -0.00023 -0.00023 2.80942 R8 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R9 2.06387 0.00001 0.00000 0.00002 0.00002 2.06390 R10 2.89256 0.00001 0.00000 -0.00001 -0.00001 2.89256 R11 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 R12 2.87255 -0.00001 0.00000 -0.00002 -0.00002 2.87253 R13 2.69230 0.00002 0.00000 0.00006 0.00006 2.69236 R14 2.05883 0.00000 0.00000 0.00001 0.00001 2.05884 R15 2.06071 0.00001 0.00000 0.00002 0.00002 2.06072 R16 2.05561 0.00000 0.00000 0.00001 0.00001 2.05562 R17 2.05951 0.00000 0.00000 0.00001 0.00001 2.05952 R18 2.05519 0.00000 0.00000 0.00001 0.00001 2.05521 R19 2.05831 0.00000 0.00000 0.00001 0.00001 2.05832 R20 2.45512 0.00000 0.00000 0.00003 0.00003 2.45515 R21 2.68438 0.00001 0.00000 0.00005 0.00005 2.68442 R22 1.82546 0.00002 0.00000 0.00001 0.00001 1.82548 A1 1.89838 0.00000 0.00000 0.00001 0.00001 1.89839 A2 1.89991 0.00000 0.00000 -0.00001 -0.00001 1.89990 A3 1.93739 0.00001 0.00000 0.00004 0.00004 1.93743 A4 1.89238 0.00000 0.00000 -0.00001 -0.00001 1.89237 A5 1.90761 0.00000 0.00000 0.00000 0.00000 1.90761 A6 1.92738 0.00000 0.00000 -0.00004 -0.00004 1.92735 A7 1.92820 -0.00001 0.00000 -0.00006 -0.00006 1.92814 A8 1.94652 0.00000 0.00000 0.00001 0.00001 1.94653 A9 1.87933 0.00001 0.00000 0.00004 0.00004 1.87937 A10 1.99435 0.00002 0.00000 0.00002 0.00002 1.99437 A11 1.90302 -0.00001 0.00000 -0.00003 -0.00003 1.90300 A12 1.80477 0.00000 0.00000 0.00001 0.00001 1.80478 A13 1.85174 -0.00001 0.00000 -0.00001 -0.00001 1.85172 A14 1.88196 0.00000 0.00000 -0.00003 -0.00003 1.88193 A15 2.09267 0.00003 0.00000 0.00003 0.00003 2.09270 A16 1.86055 0.00000 0.00000 -0.00002 -0.00002 1.86053 A17 1.87053 0.00000 0.00000 0.00009 0.00009 1.87062 A18 1.89398 -0.00001 0.00000 -0.00005 -0.00005 1.89393 A19 1.93717 0.00000 0.00000 0.00008 0.00008 1.93726 A20 1.92273 0.00000 0.00000 -0.00002 -0.00002 1.92272 A21 1.97798 0.00001 0.00000 -0.00002 -0.00002 1.97795 A22 1.91182 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.87966 0.00000 0.00000 0.00004 0.00004 1.87970 A24 1.83069 -0.00002 0.00000 -0.00009 -0.00009 1.83060 A25 1.92636 -0.00001 0.00000 -0.00004 -0.00004 1.92632 A26 1.92823 0.00001 0.00000 0.00004 0.00004 1.92827 A27 1.92358 0.00000 0.00000 -0.00002 -0.00002 1.92356 A28 1.89088 0.00000 0.00000 0.00001 0.00001 1.89088 A29 1.90002 0.00000 0.00000 0.00001 0.00001 1.90002 A30 1.89399 0.00000 0.00000 0.00002 0.00002 1.89401 A31 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A32 1.94633 0.00001 0.00000 -0.00001 -0.00001 1.94632 A33 1.92721 0.00000 0.00000 0.00002 0.00002 1.92723 A34 1.89310 0.00000 0.00000 -0.00001 -0.00001 1.89309 A35 1.88985 0.00000 0.00000 0.00002 0.00002 1.88987 A36 1.90006 0.00000 0.00000 -0.00001 -0.00001 1.90005 A37 1.98306 -0.00006 0.00000 -0.00016 -0.00016 1.98290 A38 1.91672 0.00000 0.00000 -0.00008 -0.00008 1.91664 A39 1.78027 0.00001 0.00000 0.00000 0.00000 1.78027 D1 0.91312 -0.00001 0.00000 -0.00035 -0.00035 0.91276 D2 -3.13189 0.00000 0.00000 -0.00036 -0.00036 -3.13224 D3 -1.16338 0.00000 0.00000 -0.00031 -0.00031 -1.16370 D4 -1.18084 -0.00001 0.00000 -0.00039 -0.00039 -1.18123 D5 1.05734 0.00000 0.00000 -0.00040 -0.00040 1.05695 D6 3.02584 0.00000 0.00000 -0.00035 -0.00035 3.02549 D7 3.02198 -0.00001 0.00000 -0.00037 -0.00037 3.02161 D8 -1.02302 0.00000 0.00000 -0.00037 -0.00037 -1.02339 D9 0.94548 0.00000 0.00000 -0.00033 -0.00033 0.94515 D10 0.90234 0.00000 0.00000 0.00005 0.00005 0.90239 D11 -1.08564 0.00001 0.00000 0.00009 0.00009 -1.08555 D12 3.02051 0.00001 0.00000 0.00017 0.00017 3.02069 D13 -1.30950 0.00000 0.00000 0.00006 0.00006 -1.30943 D14 2.98571 0.00000 0.00000 0.00011 0.00011 2.98581 D15 0.80868 0.00001 0.00000 0.00019 0.00019 0.80886 D16 2.96440 0.00000 0.00000 0.00005 0.00005 2.96445 D17 0.97642 0.00000 0.00000 0.00009 0.00009 0.97651 D18 -1.20061 0.00001 0.00000 0.00018 0.00018 -1.20044 D19 -1.20087 0.00000 0.00000 -0.00042 -0.00042 -1.20129 D20 2.99028 0.00000 0.00000 -0.00040 -0.00040 2.98988 D21 0.87538 0.00000 0.00000 -0.00040 -0.00040 0.87498 D22 1.00145 0.00000 0.00000 -0.00047 -0.00047 1.00098 D23 -1.09059 0.00000 0.00000 -0.00045 -0.00045 -1.09104 D24 3.07769 0.00000 0.00000 -0.00044 -0.00044 3.07725 D25 3.06748 0.00000 0.00000 -0.00048 -0.00048 3.06700 D26 0.97544 0.00000 0.00000 -0.00046 -0.00046 0.97498 D27 -1.13946 -0.00001 0.00000 -0.00046 -0.00046 -1.13992 D28 0.97239 0.00000 0.00000 0.00033 0.00033 0.97272 D29 -1.12014 0.00001 0.00000 0.00039 0.00039 -1.11975 D30 3.03461 0.00000 0.00000 0.00037 0.00037 3.03498 D31 -0.92139 0.00000 0.00000 -0.00003 -0.00003 -0.92142 D32 -3.04198 0.00000 0.00000 -0.00008 -0.00008 -3.04206 D33 1.19633 0.00002 0.00000 0.00006 0.00006 1.19640 D34 1.18747 0.00000 0.00000 0.00004 0.00004 1.18751 D35 -0.93312 0.00000 0.00000 0.00000 0.00000 -0.93312 D36 -2.97799 0.00002 0.00000 0.00014 0.00014 -2.97785 D37 -3.09269 -0.00001 0.00000 0.00003 0.00003 -3.09266 D38 1.06989 -0.00001 0.00000 -0.00001 -0.00001 1.06989 D39 -0.97497 0.00001 0.00000 0.00013 0.00013 -0.97484 D40 1.02988 0.00000 0.00000 0.00018 0.00018 1.03006 D41 -1.06102 0.00000 0.00000 0.00018 0.00018 -1.06084 D42 3.12918 0.00000 0.00000 0.00015 0.00015 3.12932 D43 -1.10574 0.00000 0.00000 0.00009 0.00009 -1.10565 D44 3.08655 0.00000 0.00000 0.00008 0.00008 3.08663 D45 0.99356 0.00000 0.00000 0.00005 0.00005 0.99361 D46 -3.11896 0.00000 0.00000 0.00009 0.00009 -3.11887 D47 1.07333 0.00000 0.00000 0.00009 0.00009 1.07341 D48 -1.01966 0.00000 0.00000 0.00006 0.00006 -1.01961 D49 -1.54468 -0.00001 0.00000 -0.00032 -0.00032 -1.54500 D50 0.60504 0.00000 0.00000 -0.00020 -0.00020 0.60484 D51 2.64048 0.00000 0.00000 -0.00022 -0.00022 2.64026 D52 1.69289 0.00002 0.00000 0.00078 0.00078 1.69367 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-3.472815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5282 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4868 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5201 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4247 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0876 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2992 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(22,23) 0.966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7693 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.857 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0043 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4253 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2979 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4309 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4778 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5272 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6777 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.2679 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.0351 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.4058 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.0967 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8284 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.9012 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6018 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1736 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.517 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.9917 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.1646 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.3297 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5389 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6968 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.891 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.3725 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4794 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.213 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.3392 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.863 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5177 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.2133 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5162 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.421 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4668 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2806 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8655 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6211 -DE/DX = -0.0001 ! ! A38 A(9,21,22) 109.82 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.0021 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.3177 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4439 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -66.657 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.6572 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.5813 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.3681 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.1467 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6149 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.172 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 51.7002 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -62.2027 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.0626 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -75.0286 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 171.0685 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 46.3338 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.8475 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.9446 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -68.7901 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -68.8046 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.3305 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.1554 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.3789 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.486 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.3388 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.7536 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.8888 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.2864 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 55.7137 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -64.1794 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 173.8701 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -52.7917 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -174.2929 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 68.5447 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 68.0373 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -53.4639 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -170.6263 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -177.1983 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 61.3004 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -55.8619 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 59.0078 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -60.792 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 179.2886 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -63.3542 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 176.8461 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 56.9266 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -178.7032 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.497 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.4224 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -88.5037 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 34.6661 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 151.2884 -DE/DX = 0.0 ! ! 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EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 4 days 12 hours 46 minutes 53.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 12:15:24 2017.