Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242817/Gau-27940.inp" -scrdir="/scratch/8242817/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27947. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p44.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.34201 -1.40231 -1.89748 6 1.48655 -1.53354 -0.81997 1 0.94502 -2.4305 -0.51022 1 2.55434 -1.67685 -0.62497 6 0.97684 -0.3228 -0.04146 6 -0.48211 0.04414 -0.46313 1 -0.41619 0.39954 -1.5015 6 -1.1889 1.10014 0.38965 1 -0.49953 1.9394 0.53248 1 -1.3861 0.68426 1.38392 6 -2.49308 1.60041 -0.24436 1 -3.2066 0.78408 -0.40456 1 -2.30675 2.0721 -1.21747 1 -2.97353 2.34576 0.39953 6 1.22439 -0.45085 1.45611 1 0.61981 -1.27237 1.84884 1 0.96548 0.46401 1.99163 1 2.28184 -0.66979 1.63998 8 1.82948 0.78673 -0.59929 8 1.88711 1.8756 0.14477 8 -1.2822 -1.13251 -0.66438 8 -1.50708 -1.78542 0.62733 1 -2.48039 -1.81747 0.63142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0926 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.5624 estimate D2E/DX2 ! ! R6 R(5,15) 1.5233 estimate D2E/DX2 ! ! R7 R(5,19) 1.5064 estimate D2E/DX2 ! ! R8 R(6,7) 1.0995 estimate D2E/DX2 ! ! R9 R(6,8) 1.5303 estimate D2E/DX2 ! ! R10 R(6,21) 1.4371 estimate D2E/DX2 ! ! R11 R(8,9) 1.0954 estimate D2E/DX2 ! ! R12 R(8,10) 1.0956 estimate D2E/DX2 ! ! R13 R(8,11) 1.534 estimate D2E/DX2 ! ! R14 R(11,12) 1.096 estimate D2E/DX2 ! ! R15 R(11,13) 1.0973 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.093 estimate D2E/DX2 ! ! R18 R(15,17) 1.0912 estimate D2E/DX2 ! ! R19 R(15,18) 1.0954 estimate D2E/DX2 ! ! R20 R(19,20) 1.3201 estimate D2E/DX2 ! ! R21 R(21,22) 1.4647 estimate D2E/DX2 ! ! R22 R(22,23) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1744 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6427 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2587 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.992 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.9342 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7872 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.12 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.3534 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.9035 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.9019 estimate D2E/DX2 ! ! A11 A(6,5,19) 104.8106 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5112 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.951 estimate D2E/DX2 ! ! A14 A(5,6,8) 116.2921 estimate D2E/DX2 ! ! A15 A(5,6,21) 111.4323 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.3241 estimate D2E/DX2 ! ! A17 A(7,6,21) 99.5428 estimate D2E/DX2 ! ! A18 A(8,6,21) 112.7002 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.1003 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.0799 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.7917 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.6041 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.8206 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.2328 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.7781 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2438 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5911 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5236 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8815 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.6449 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.0592 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.9276 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7979 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.8181 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.8699 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3141 estimate D2E/DX2 ! ! A37 A(5,19,20) 115.0577 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.0842 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.8936 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 50.956 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.3481 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.235 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.8531 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.8428 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.9558 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.2541 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.05 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.0631 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -67.4312 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 170.8946 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 39.872 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 162.7163 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 41.0421 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -89.9805 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 41.8891 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -79.7851 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 149.1924 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.2323 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.3059 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 52.9796 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 63.0248 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -57.4371 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -177.7633 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -178.7098 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.8283 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.4979 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -161.2669 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 82.8439 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -42.1201 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 47.0599 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -68.4816 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 168.68 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -72.8129 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 171.6455 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 48.8071 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 177.4855 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 61.944 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -60.8944 estimate D2E/DX2 ! ! D40 D(5,6,21,22) 68.7519 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -179.8181 estimate D2E/DX2 ! ! D42 D(8,6,21,22) -64.0931 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.1922 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.0196 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.4118 estimate D2E/DX2 ! ! D46 D(9,8,11,12) 179.8337 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.6218 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -59.9468 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -63.0001 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.788 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.2195 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 124.4487 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.342005 -1.402312 -1.897484 2 6 0 1.486554 -1.533538 -0.819966 3 1 0 0.945024 -2.430498 -0.510221 4 1 0 2.554341 -1.676849 -0.624973 5 6 0 0.976838 -0.322797 -0.041459 6 6 0 -0.482112 0.044135 -0.463126 7 1 0 -0.416189 0.399536 -1.501500 8 6 0 -1.188900 1.100145 0.389651 9 1 0 -0.499529 1.939395 0.532483 10 1 0 -1.386103 0.684257 1.383924 11 6 0 -2.493081 1.600406 -0.244363 12 1 0 -3.206600 0.784082 -0.404560 13 1 0 -2.306750 2.072102 -1.217471 14 1 0 -2.973533 2.345759 0.399527 15 6 0 1.224387 -0.450848 1.456107 16 1 0 0.619806 -1.272373 1.848844 17 1 0 0.965483 0.464010 1.991630 18 1 0 2.281835 -0.669792 1.639982 19 8 0 1.829478 0.786727 -0.599290 20 8 0 1.887107 1.875597 0.144765 21 8 0 -1.282198 -1.132507 -0.664384 22 8 0 -1.507077 -1.785423 0.627327 23 1 0 -2.480388 -1.817473 0.631416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095062 0.000000 3 H 1.771795 1.092581 0.000000 4 H 1.778880 1.094865 1.780746 0.000000 5 C 2.177964 1.527016 2.159434 2.159273 0.000000 6 C 2.734409 2.547947 2.857052 3.493999 1.562363 7 H 2.548471 2.796729 3.293118 3.728770 2.143364 8 C 4.230692 3.944301 4.222421 4.770012 2.626983 9 H 4.523604 4.223140 4.719103 4.872684 2.761627 10 H 4.750156 4.245928 4.327082 5.013740 2.937578 11 C 5.143638 5.098080 5.304661 6.030069 3.972432 12 H 5.262979 5.250678 5.251730 6.268429 4.342600 13 H 5.084032 5.248600 5.598897 6.167325 4.230898 14 H 6.160208 6.035601 6.244627 6.912913 4.787598 15 C 3.487935 2.534059 2.804194 2.757308 1.523280 16 H 3.817516 2.818157 2.648057 3.166354 2.145323 17 H 4.330143 3.488092 3.825945 3.735553 2.180056 18 H 3.732765 2.725779 3.083913 2.493681 2.156540 19 O 2.591299 2.355828 3.337773 2.568130 1.506391 20 O 3.900334 3.565579 4.456342 3.695615 2.386672 21 O 2.912005 2.801967 2.582453 3.875164 2.479296 22 O 3.826057 3.334656 2.779017 4.251489 2.959119 23 H 4.601998 4.233646 3.662319 5.191029 3.826125 6 7 8 9 10 6 C 0.000000 7 H 1.099489 0.000000 8 C 1.530338 2.159719 0.000000 9 H 2.140923 2.552489 1.095433 0.000000 10 H 2.153729 3.057363 1.095642 1.756797 0.000000 11 C 2.552221 2.708498 1.533989 2.166253 2.171646 12 H 2.823789 3.022837 2.191296 3.088856 2.553987 13 H 2.830369 2.540152 2.185665 2.519126 3.088845 14 H 3.499832 3.733858 2.176365 2.510678 2.499912 15 C 2.615455 3.487418 3.060533 3.088402 2.847513 16 H 2.879691 3.885019 3.321070 3.647077 2.840462 17 H 2.880565 3.757011 2.759052 2.540105 2.438805 18 H 3.545724 4.276880 4.091700 3.971196 3.918263 19 O 2.431755 2.450902 3.191683 2.834401 3.779365 20 O 3.055648 3.192823 3.181684 2.418766 3.697122 21 O 1.437056 1.948818 2.470714 3.388457 2.739889 22 O 2.363667 3.239751 2.912770 3.859847 2.585806 23 H 2.942229 3.704778 3.199826 4.248252 2.832381 11 12 13 14 15 11 C 0.000000 12 H 1.095973 0.000000 13 H 1.097340 1.769053 0.000000 14 H 1.095892 1.771923 1.770359 0.000000 15 C 4.573709 4.961933 5.097276 5.153630 0.000000 16 H 4.724875 4.893692 5.399308 5.301272 1.093007 17 H 4.272321 4.821872 4.857139 4.646678 1.091229 18 H 5.612876 6.034635 6.061199 6.184753 1.095419 19 O 4.412773 5.039842 4.375239 5.147536 2.474345 20 O 4.406041 5.238226 4.413925 4.889967 2.751574 21 O 3.018521 2.728396 3.409565 4.011341 3.353224 22 O 3.632614 3.248927 4.350087 4.389653 3.151010 23 H 3.528321 2.892874 4.310142 4.198746 4.033998 16 17 18 19 20 16 H 0.000000 17 H 1.776206 0.000000 18 H 1.780188 1.772553 0.000000 19 O 3.420023 2.750182 2.709320 0.000000 20 O 3.797322 2.500576 2.978337 1.320067 0.000000 21 O 3.154916 3.828230 4.269255 3.656532 4.443862 22 O 2.505784 3.610377 4.077494 4.387840 5.015617 23 H 3.374977 4.350790 5.001314 5.183767 5.740262 21 22 23 21 O 0.000000 22 O 1.464714 0.000000 23 H 1.893128 0.973847 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.342005 -1.402312 -1.897484 2 6 0 1.486554 -1.533538 -0.819966 3 1 0 0.945024 -2.430498 -0.510221 4 1 0 2.554341 -1.676849 -0.624973 5 6 0 0.976838 -0.322797 -0.041459 6 6 0 -0.482112 0.044135 -0.463126 7 1 0 -0.416189 0.399536 -1.501500 8 6 0 -1.188900 1.100145 0.389651 9 1 0 -0.499529 1.939395 0.532483 10 1 0 -1.386103 0.684257 1.383924 11 6 0 -2.493081 1.600406 -0.244363 12 1 0 -3.206600 0.784082 -0.404560 13 1 0 -2.306750 2.072102 -1.217471 14 1 0 -2.973533 2.345759 0.399527 15 6 0 1.224387 -0.450848 1.456107 16 1 0 0.619806 -1.272373 1.848844 17 1 0 0.965483 0.464010 1.991630 18 1 0 2.281835 -0.669792 1.639982 19 8 0 1.829478 0.786727 -0.599290 20 8 0 1.887107 1.875597 0.144765 21 8 0 -1.282198 -1.132507 -0.664384 22 8 0 -1.507077 -1.785423 0.627327 23 1 0 -2.480388 -1.817473 0.631416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5712137 1.1101390 0.8170612 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 611.5910045630 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 = 611.5746312902 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.178272912 A.U. after 20 cycles NFock= 20 Conv=0.28D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.36776 -19.32647 -19.32264 -19.32158 -10.36971 Alpha occ. eigenvalues -- -10.35894 -10.29194 -10.28652 -10.28396 -10.28308 Alpha occ. eigenvalues -- -1.28766 -1.22986 -1.03597 -0.98626 -0.88867 Alpha occ. eigenvalues -- -0.86593 -0.79959 -0.78407 -0.70598 -0.67291 Alpha occ. eigenvalues -- -0.63575 -0.60512 -0.58579 -0.57569 -0.56444 Alpha occ. eigenvalues -- -0.55812 -0.54066 -0.51209 -0.50111 -0.49165 Alpha occ. eigenvalues -- -0.47995 -0.47734 -0.46202 -0.45012 -0.44438 Alpha occ. eigenvalues -- -0.43275 -0.42419 -0.41050 -0.37240 -0.36446 Alpha occ. eigenvalues -- -0.35142 Alpha virt. eigenvalues -- 0.02553 0.03537 0.03679 0.03995 0.05110 Alpha virt. eigenvalues -- 0.05284 0.05691 0.06070 0.06232 0.07452 Alpha virt. eigenvalues -- 0.07885 0.07945 0.08152 0.09166 0.10334 Alpha virt. eigenvalues -- 0.10771 0.11061 0.11224 0.11803 0.12315 Alpha virt. eigenvalues -- 0.12514 0.12880 0.13248 0.13465 0.14381 Alpha virt. eigenvalues -- 0.14501 0.14744 0.15108 0.15725 0.16235 Alpha virt. eigenvalues -- 0.17245 0.17336 0.17659 0.18130 0.18207 Alpha virt. eigenvalues -- 0.18451 0.19196 0.19893 0.20125 0.20781 Alpha virt. eigenvalues -- 0.21460 0.21705 0.21973 0.22586 0.23104 Alpha virt. eigenvalues -- 0.23652 0.23866 0.24626 0.25126 0.25506 Alpha virt. eigenvalues -- 0.25856 0.26200 0.26388 0.26996 0.27495 Alpha virt. eigenvalues -- 0.28011 0.28532 0.28788 0.29406 0.29638 Alpha virt. eigenvalues -- 0.29675 0.30509 0.31336 0.31653 0.32288 Alpha virt. eigenvalues -- 0.32785 0.33297 0.33446 0.33865 0.34341 Alpha virt. eigenvalues -- 0.34862 0.35362 0.35883 0.36344 0.36597 Alpha virt. eigenvalues -- 0.36994 0.37246 0.38294 0.38481 0.38687 Alpha virt. eigenvalues -- 0.38941 0.39605 0.39839 0.40222 0.40458 Alpha virt. eigenvalues -- 0.40946 0.41008 0.41717 0.42276 0.42626 Alpha virt. eigenvalues -- 0.42924 0.43498 0.44712 0.44781 0.45345 Alpha virt. eigenvalues -- 0.45538 0.45619 0.46309 0.46771 0.47103 Alpha virt. eigenvalues -- 0.47423 0.47607 0.48316 0.48749 0.48799 Alpha virt. eigenvalues -- 0.49149 0.49950 0.50927 0.51667 0.51918 Alpha virt. eigenvalues -- 0.52122 0.52330 0.53122 0.53663 0.54209 Alpha virt. eigenvalues -- 0.54516 0.55617 0.55743 0.56244 0.56725 Alpha virt. eigenvalues -- 0.56993 0.57504 0.57644 0.58175 0.58875 Alpha virt. eigenvalues -- 0.59150 0.59778 0.60322 0.60804 0.61722 Alpha virt. eigenvalues -- 0.62117 0.62716 0.63290 0.63746 0.63963 Alpha virt. eigenvalues -- 0.65367 0.65849 0.66897 0.67301 0.68390 Alpha virt. eigenvalues -- 0.68423 0.68830 0.69992 0.70231 0.71652 Alpha virt. eigenvalues -- 0.72003 0.73039 0.73517 0.74392 0.74607 Alpha virt. eigenvalues -- 0.75350 0.75630 0.76436 0.76999 0.77123 Alpha virt. eigenvalues -- 0.78640 0.78769 0.79000 0.80017 0.80393 Alpha virt. eigenvalues -- 0.80483 0.81404 0.81830 0.82945 0.83480 Alpha virt. eigenvalues -- 0.83948 0.84386 0.84600 0.85350 0.85913 Alpha virt. eigenvalues -- 0.86799 0.87243 0.87961 0.88255 0.88439 Alpha virt. eigenvalues -- 0.89094 0.89837 0.90566 0.90750 0.91567 Alpha virt. eigenvalues -- 0.92205 0.92820 0.93429 0.93915 0.94617 Alpha virt. eigenvalues -- 0.94950 0.95174 0.95881 0.96319 0.96589 Alpha virt. eigenvalues -- 0.97287 0.97485 0.98435 0.98816 0.99226 Alpha virt. eigenvalues -- 0.99613 1.00212 1.01649 1.01772 1.02132 Alpha virt. eigenvalues -- 1.03204 1.03579 1.03886 1.04357 1.05337 Alpha virt. eigenvalues -- 1.05909 1.06908 1.07729 1.08511 1.08790 Alpha virt. eigenvalues -- 1.09385 1.10227 1.10605 1.11380 1.11538 Alpha virt. eigenvalues -- 1.12125 1.12285 1.12778 1.13491 1.14019 Alpha virt. eigenvalues -- 1.15124 1.15266 1.16249 1.16433 1.17047 Alpha virt. eigenvalues -- 1.17524 1.18521 1.19106 1.20597 1.20682 Alpha virt. eigenvalues -- 1.21245 1.22589 1.22851 1.23406 1.24135 Alpha virt. eigenvalues -- 1.24892 1.26505 1.26882 1.28029 1.28079 Alpha virt. eigenvalues -- 1.28973 1.29411 1.29874 1.30223 1.30674 Alpha virt. eigenvalues -- 1.31469 1.32020 1.33268 1.34045 1.35306 Alpha virt. eigenvalues -- 1.36181 1.36896 1.37577 1.38296 1.38514 Alpha virt. eigenvalues -- 1.39209 1.39947 1.40564 1.41727 1.42275 Alpha virt. eigenvalues -- 1.42965 1.43292 1.44025 1.44607 1.44899 Alpha virt. eigenvalues -- 1.45755 1.46572 1.47488 1.48050 1.48466 Alpha virt. eigenvalues -- 1.50141 1.50505 1.51764 1.52628 1.53094 Alpha virt. eigenvalues -- 1.53869 1.54306 1.54615 1.55379 1.56299 Alpha virt. eigenvalues -- 1.56702 1.57199 1.57886 1.58386 1.58838 Alpha virt. eigenvalues -- 1.59708 1.60502 1.61019 1.61484 1.62292 Alpha virt. eigenvalues -- 1.62611 1.63751 1.64180 1.64613 1.65488 Alpha virt. eigenvalues -- 1.65703 1.66854 1.67249 1.67756 1.68407 Alpha virt. eigenvalues -- 1.68869 1.69169 1.69856 1.70980 1.71466 Alpha virt. eigenvalues -- 1.73298 1.73674 1.74495 1.74880 1.75179 Alpha virt. eigenvalues -- 1.75444 1.77112 1.78290 1.78987 1.79335 Alpha virt. eigenvalues -- 1.79516 1.80409 1.80979 1.81589 1.82184 Alpha virt. eigenvalues -- 1.83425 1.83909 1.84065 1.84989 1.85956 Alpha virt. eigenvalues -- 1.87586 1.88165 1.88581 1.89120 1.89905 Alpha virt. eigenvalues -- 1.90694 1.90921 1.92950 1.93482 1.94137 Alpha virt. eigenvalues -- 1.94557 1.95568 1.96269 1.96808 1.98375 Alpha virt. eigenvalues -- 1.98962 1.99236 2.01090 2.01664 2.02229 Alpha virt. eigenvalues -- 2.03576 2.04135 2.05144 2.06204 2.06425 Alpha virt. eigenvalues -- 2.07579 2.08631 2.09806 2.11159 2.11304 Alpha virt. eigenvalues -- 2.12558 2.13426 2.14239 2.14517 2.14917 Alpha virt. eigenvalues -- 2.16579 2.17450 2.18271 2.19037 2.19993 Alpha virt. eigenvalues -- 2.20695 2.22127 2.22494 2.23830 2.24529 Alpha virt. eigenvalues -- 2.25855 2.26493 2.27393 2.28217 2.29113 Alpha virt. eigenvalues -- 2.29560 2.30496 2.31556 2.32861 2.34027 Alpha virt. eigenvalues -- 2.34482 2.35875 2.37015 2.38875 2.39405 Alpha virt. eigenvalues -- 2.40079 2.41195 2.42047 2.42756 2.44083 Alpha virt. eigenvalues -- 2.45020 2.46457 2.47005 2.47910 2.49290 Alpha virt. eigenvalues -- 2.51042 2.52065 2.53395 2.56074 2.57265 Alpha virt. eigenvalues -- 2.57964 2.60255 2.60468 2.61864 2.63111 Alpha virt. eigenvalues -- 2.64503 2.66106 2.68054 2.68668 2.71861 Alpha virt. eigenvalues -- 2.73778 2.75478 2.76368 2.78405 2.80341 Alpha virt. eigenvalues -- 2.82322 2.84842 2.86139 2.87400 2.88524 Alpha virt. eigenvalues -- 2.89719 2.92270 2.93345 2.94790 2.96410 Alpha virt. eigenvalues -- 2.97511 3.02041 3.02334 3.06275 3.07758 Alpha virt. eigenvalues -- 3.08060 3.10228 3.11053 3.14912 3.15547 Alpha virt. eigenvalues -- 3.17004 3.18662 3.21039 3.24842 3.26381 Alpha virt. eigenvalues -- 3.27063 3.27869 3.29000 3.31176 3.31501 Alpha virt. eigenvalues -- 3.32519 3.33701 3.35624 3.36099 3.38489 Alpha virt. eigenvalues -- 3.40251 3.41994 3.42223 3.44841 3.45001 Alpha virt. eigenvalues -- 3.45920 3.46813 3.47344 3.48561 3.50124 Alpha virt. eigenvalues -- 3.50413 3.51898 3.52918 3.53361 3.55439 Alpha virt. eigenvalues -- 3.56733 3.58333 3.58635 3.59645 3.61098 Alpha virt. eigenvalues -- 3.61685 3.62460 3.63726 3.64852 3.65742 Alpha virt. eigenvalues -- 3.65960 3.67182 3.67808 3.69258 3.70122 Alpha virt. eigenvalues -- 3.70950 3.72139 3.72569 3.74194 3.75120 Alpha virt. eigenvalues -- 3.76333 3.77251 3.77705 3.79157 3.80059 Alpha virt. eigenvalues -- 3.80639 3.82421 3.82767 3.83879 3.84324 Alpha virt. eigenvalues -- 3.86988 3.87082 3.88887 3.89991 3.91174 Alpha virt. eigenvalues -- 3.92230 3.92437 3.92888 3.94045 3.95205 Alpha virt. eigenvalues -- 3.97754 3.98826 4.00992 4.02273 4.02589 Alpha virt. eigenvalues -- 4.03233 4.04573 4.05369 4.05759 4.06426 Alpha virt. eigenvalues -- 4.07648 4.08250 4.09324 4.10832 4.12680 Alpha virt. eigenvalues -- 4.14458 4.14738 4.16248 4.16814 4.18989 Alpha virt. eigenvalues -- 4.20793 4.21848 4.22704 4.24364 4.25030 Alpha virt. eigenvalues -- 4.26452 4.27620 4.28678 4.29431 4.31285 Alpha virt. eigenvalues -- 4.32630 4.33523 4.35307 4.36936 4.39311 Alpha virt. eigenvalues -- 4.39852 4.41148 4.42028 4.43239 4.44319 Alpha virt. eigenvalues -- 4.45706 4.46750 4.48918 4.50982 4.52762 Alpha virt. eigenvalues -- 4.53421 4.54330 4.55524 4.56207 4.58182 Alpha virt. eigenvalues -- 4.59436 4.60001 4.60842 4.62966 4.63236 Alpha virt. eigenvalues -- 4.64037 4.65281 4.67161 4.67359 4.67517 Alpha virt. eigenvalues -- 4.68892 4.70854 4.72925 4.73229 4.74087 Alpha virt. eigenvalues -- 4.75219 4.78705 4.79348 4.81687 4.83109 Alpha virt. eigenvalues -- 4.84606 4.85584 4.86755 4.88437 4.90582 Alpha virt. eigenvalues -- 4.92791 4.93369 4.95402 4.97713 4.99109 Alpha virt. eigenvalues -- 5.00516 5.01401 5.02678 5.03174 5.04051 Alpha virt. eigenvalues -- 5.05038 5.06295 5.09110 5.10303 5.10813 Alpha virt. eigenvalues -- 5.12454 5.14512 5.15296 5.16707 5.17521 Alpha virt. eigenvalues -- 5.18043 5.19963 5.22165 5.23384 5.23555 Alpha virt. eigenvalues -- 5.24855 5.25802 5.27721 5.29184 5.30853 Alpha virt. eigenvalues -- 5.32852 5.35742 5.36176 5.36882 5.38994 Alpha virt. eigenvalues -- 5.42096 5.43753 5.44298 5.45965 5.46981 Alpha virt. eigenvalues -- 5.48888 5.50888 5.53912 5.55252 5.56246 Alpha virt. eigenvalues -- 5.57394 5.59358 5.61558 5.64216 5.67346 Alpha virt. eigenvalues -- 5.70929 5.72946 5.75317 5.78114 5.79985 Alpha virt. eigenvalues -- 5.84165 5.86999 5.88320 5.89868 5.91996 Alpha virt. eigenvalues -- 5.93622 5.95035 5.97687 5.98799 6.00521 Alpha virt. eigenvalues -- 6.02277 6.03713 6.06859 6.08948 6.12037 Alpha virt. eigenvalues -- 6.14140 6.23019 6.27444 6.28279 6.31166 Alpha virt. eigenvalues -- 6.34127 6.38020 6.40635 6.42599 6.48327 Alpha virt. eigenvalues -- 6.48518 6.50906 6.53433 6.54190 6.58075 Alpha virt. eigenvalues -- 6.59257 6.59807 6.61712 6.64201 6.66475 Alpha virt. eigenvalues -- 6.68751 6.71695 6.72013 6.74109 6.75931 Alpha virt. eigenvalues -- 6.77388 6.79652 6.82844 6.84770 6.85626 Alpha virt. eigenvalues -- 6.87515 6.90791 6.91433 6.95977 6.98398 Alpha virt. eigenvalues -- 7.01097 7.04331 7.05944 7.08961 7.10948 Alpha virt. eigenvalues -- 7.14623 7.15928 7.18175 7.22603 7.26522 Alpha virt. eigenvalues -- 7.30286 7.34587 7.43212 7.49018 7.53395 Alpha virt. eigenvalues -- 7.57922 7.71734 7.84541 7.91282 7.95964 Alpha virt. eigenvalues -- 8.13860 8.35789 8.40112 13.77868 15.22400 Alpha virt. eigenvalues -- 15.48480 15.98465 17.31117 17.45804 17.87839 Alpha virt. eigenvalues -- 18.05117 18.63119 19.69144 Beta occ. eigenvalues -- -19.35877 -19.32638 -19.32265 -19.30473 -10.37004 Beta occ. eigenvalues -- -10.35867 -10.29188 -10.28649 -10.28387 -10.28306 Beta occ. eigenvalues -- -1.25864 -1.22966 -1.03501 -0.96205 -0.88381 Beta occ. eigenvalues -- -0.85274 -0.79849 -0.78272 -0.70413 -0.66803 Beta occ. eigenvalues -- -0.62968 -0.59269 -0.57773 -0.57012 -0.55503 Beta occ. eigenvalues -- -0.55161 -0.51122 -0.49972 -0.49590 -0.49068 Beta occ. eigenvalues -- -0.47744 -0.46786 -0.45802 -0.44821 -0.44333 Beta occ. eigenvalues -- -0.43162 -0.42239 -0.40228 -0.36183 -0.34383 Beta virt. eigenvalues -- -0.03167 0.02556 0.03539 0.03680 0.04017 Beta virt. eigenvalues -- 0.05111 0.05289 0.05721 0.06103 0.06231 Beta virt. eigenvalues -- 0.07453 0.07884 0.07985 0.08175 0.09201 Beta virt. eigenvalues -- 0.10345 0.10781 0.11072 0.11230 0.11819 Beta virt. eigenvalues -- 0.12352 0.12620 0.13039 0.13276 0.13528 Beta virt. eigenvalues -- 0.14392 0.14529 0.14916 0.15129 0.15736 Beta virt. eigenvalues -- 0.16255 0.17272 0.17517 0.17756 0.18136 Beta virt. eigenvalues -- 0.18271 0.18456 0.19269 0.19894 0.20198 Beta virt. eigenvalues -- 0.21009 0.21580 0.21995 0.22283 0.22705 Beta virt. eigenvalues -- 0.23135 0.23681 0.23897 0.24679 0.25189 Beta virt. eigenvalues -- 0.25501 0.25877 0.26296 0.26501 0.27065 Beta virt. eigenvalues -- 0.27540 0.28123 0.28723 0.28829 0.29597 Beta virt. eigenvalues -- 0.29680 0.29831 0.30561 0.31400 0.31739 Beta virt. eigenvalues -- 0.32329 0.32844 0.33331 0.33524 0.33933 Beta virt. eigenvalues -- 0.34383 0.34881 0.35442 0.35934 0.36357 Beta virt. eigenvalues -- 0.36591 0.37027 0.37253 0.38299 0.38480 Beta virt. eigenvalues -- 0.38703 0.38963 0.39618 0.39848 0.40250 Beta virt. eigenvalues -- 0.40465 0.40953 0.41041 0.41758 0.42321 Beta virt. eigenvalues -- 0.42627 0.42960 0.43532 0.44766 0.44804 Beta virt. eigenvalues -- 0.45381 0.45593 0.45637 0.46349 0.46788 Beta virt. eigenvalues -- 0.47132 0.47437 0.47647 0.48325 0.48770 Beta virt. eigenvalues -- 0.48820 0.49146 0.49974 0.50950 0.51700 Beta virt. eigenvalues -- 0.51929 0.52123 0.52362 0.53168 0.53670 Beta virt. eigenvalues -- 0.54235 0.54520 0.55641 0.55770 0.56251 Beta virt. eigenvalues -- 0.56751 0.57006 0.57532 0.57684 0.58202 Beta virt. eigenvalues -- 0.58944 0.59164 0.59780 0.60395 0.60848 Beta virt. eigenvalues -- 0.61749 0.62176 0.62753 0.63335 0.63812 Beta virt. eigenvalues -- 0.63980 0.65393 0.65984 0.66988 0.67351 Beta virt. eigenvalues -- 0.68398 0.68488 0.68955 0.70024 0.70254 Beta virt. eigenvalues -- 0.71718 0.72078 0.73078 0.73598 0.74412 Beta virt. eigenvalues -- 0.74645 0.75384 0.75650 0.76478 0.77045 Beta virt. eigenvalues -- 0.77173 0.78738 0.78832 0.79033 0.80105 Beta virt. eigenvalues -- 0.80472 0.80645 0.81521 0.81899 0.83023 Beta virt. eigenvalues -- 0.83539 0.84065 0.84463 0.84819 0.85417 Beta virt. eigenvalues -- 0.85930 0.86825 0.87324 0.87999 0.88295 Beta virt. eigenvalues -- 0.88538 0.89127 0.89924 0.90595 0.90811 Beta virt. eigenvalues -- 0.91607 0.92234 0.92858 0.93497 0.94057 Beta virt. eigenvalues -- 0.94705 0.94988 0.95286 0.95992 0.96372 Beta virt. eigenvalues -- 0.96603 0.97361 0.97622 0.98566 0.98861 Beta virt. eigenvalues -- 0.99305 0.99703 1.00291 1.01684 1.01829 Beta virt. eigenvalues -- 1.02210 1.03259 1.03614 1.03961 1.04446 Beta virt. eigenvalues -- 1.05409 1.06033 1.07039 1.07824 1.08563 Beta virt. eigenvalues -- 1.08874 1.09416 1.10311 1.10678 1.11408 Beta virt. eigenvalues -- 1.11567 1.12249 1.12355 1.12791 1.13527 Beta virt. eigenvalues -- 1.14042 1.15177 1.15366 1.16280 1.16491 Beta virt. eigenvalues -- 1.17071 1.17577 1.18631 1.19197 1.20637 Beta virt. eigenvalues -- 1.20735 1.21317 1.22608 1.22911 1.23443 Beta virt. eigenvalues -- 1.24178 1.24951 1.26550 1.26907 1.28034 Beta virt. eigenvalues -- 1.28112 1.29064 1.29419 1.29955 1.30253 Beta virt. eigenvalues -- 1.30702 1.31488 1.32102 1.33307 1.34073 Beta virt. eigenvalues -- 1.35358 1.36233 1.36940 1.37605 1.38348 Beta virt. eigenvalues -- 1.38543 1.39321 1.39986 1.40676 1.41821 Beta virt. eigenvalues -- 1.42419 1.43000 1.43328 1.44293 1.44670 Beta virt. eigenvalues -- 1.44970 1.45838 1.46637 1.47550 1.48118 Beta virt. eigenvalues -- 1.48551 1.50182 1.50627 1.51842 1.52711 Beta virt. eigenvalues -- 1.53131 1.53933 1.54368 1.54684 1.55407 Beta virt. eigenvalues -- 1.56338 1.56755 1.57251 1.57966 1.58486 Beta virt. eigenvalues -- 1.58912 1.59794 1.60548 1.61078 1.61538 Beta virt. eigenvalues -- 1.62369 1.62695 1.63836 1.64265 1.64656 Beta virt. eigenvalues -- 1.65549 1.65773 1.66964 1.67327 1.67794 Beta virt. eigenvalues -- 1.68445 1.68934 1.69198 1.69940 1.71029 Beta virt. eigenvalues -- 1.71616 1.73411 1.73713 1.74531 1.74975 Beta virt. eigenvalues -- 1.75302 1.75687 1.77156 1.78365 1.79103 Beta virt. eigenvalues -- 1.79415 1.79600 1.80475 1.81014 1.81660 Beta virt. eigenvalues -- 1.82235 1.83492 1.83989 1.84100 1.85180 Beta virt. eigenvalues -- 1.86012 1.87685 1.88217 1.88694 1.89167 Beta virt. eigenvalues -- 1.89992 1.90772 1.90993 1.93002 1.93533 Beta virt. eigenvalues -- 1.94230 1.94665 1.95668 1.96394 1.96876 Beta virt. eigenvalues -- 1.98458 1.99108 1.99341 2.01343 2.01786 Beta virt. eigenvalues -- 2.02381 2.03729 2.04267 2.05456 2.06430 Beta virt. eigenvalues -- 2.06557 2.07683 2.08680 2.09914 2.11324 Beta virt. eigenvalues -- 2.11510 2.12857 2.13526 2.14393 2.14772 Beta virt. eigenvalues -- 2.15041 2.16749 2.18044 2.18546 2.19528 Beta virt. eigenvalues -- 2.20190 2.20840 2.22318 2.22792 2.24029 Beta virt. eigenvalues -- 2.25007 2.25958 2.26925 2.27543 2.28315 Beta virt. eigenvalues -- 2.29288 2.29830 2.30974 2.31789 2.33262 Beta virt. eigenvalues -- 2.34173 2.34651 2.36187 2.37223 2.39158 Beta virt. eigenvalues -- 2.39726 2.40311 2.41327 2.42290 2.43153 Beta virt. eigenvalues -- 2.44325 2.45333 2.46684 2.47390 2.48043 Beta virt. eigenvalues -- 2.49446 2.51301 2.52211 2.53539 2.56487 Beta virt. eigenvalues -- 2.57533 2.58247 2.60515 2.60736 2.62209 Beta virt. eigenvalues -- 2.63427 2.64722 2.66422 2.68293 2.68927 Beta virt. eigenvalues -- 2.72418 2.73955 2.75754 2.76673 2.78608 Beta virt. eigenvalues -- 2.80455 2.82447 2.84968 2.86342 2.87487 Beta virt. eigenvalues -- 2.88891 2.89905 2.92494 2.93526 2.94972 Beta virt. eigenvalues -- 2.96670 2.97707 3.02284 3.02584 3.06460 Beta virt. eigenvalues -- 3.07923 3.08253 3.10523 3.11245 3.15102 Beta virt. eigenvalues -- 3.15763 3.17258 3.18703 3.21322 3.25088 Beta virt. eigenvalues -- 3.26494 3.27247 3.28067 3.29050 3.31260 Beta virt. eigenvalues -- 3.31883 3.33081 3.34012 3.35756 3.36160 Beta virt. eigenvalues -- 3.38599 3.40539 3.42135 3.42463 3.44938 Beta virt. eigenvalues -- 3.45247 3.46007 3.46860 3.47381 3.48750 Beta virt. eigenvalues -- 3.50215 3.50514 3.52016 3.53005 3.53401 Beta virt. eigenvalues -- 3.55489 3.56775 3.58372 3.58661 3.59680 Beta virt. eigenvalues -- 3.61147 3.61742 3.62512 3.63777 3.64935 Beta virt. eigenvalues -- 3.65791 3.66035 3.67227 3.67860 3.69313 Beta virt. eigenvalues -- 3.70142 3.71022 3.72187 3.72616 3.74223 Beta virt. eigenvalues -- 3.75153 3.76382 3.77311 3.77890 3.79197 Beta virt. eigenvalues -- 3.80092 3.80685 3.82472 3.82814 3.83914 Beta virt. eigenvalues -- 3.84359 3.87075 3.87126 3.88952 3.90103 Beta virt. eigenvalues -- 3.91229 3.92265 3.92484 3.92921 3.94089 Beta virt. eigenvalues -- 3.95295 3.97781 3.98868 4.01032 4.02305 Beta virt. eigenvalues -- 4.02641 4.03282 4.04684 4.05403 4.05792 Beta virt. eigenvalues -- 4.06447 4.07734 4.08335 4.09414 4.10879 Beta virt. eigenvalues -- 4.12733 4.14498 4.14936 4.16311 4.16868 Beta virt. eigenvalues -- 4.19013 4.20869 4.21911 4.22745 4.24430 Beta virt. eigenvalues -- 4.25177 4.26524 4.27633 4.28770 4.29516 Beta virt. eigenvalues -- 4.31475 4.32736 4.33612 4.35374 4.37063 Beta virt. eigenvalues -- 4.39552 4.39913 4.41334 4.42197 4.43319 Beta virt. eigenvalues -- 4.44520 4.45892 4.46952 4.49057 4.51165 Beta virt. eigenvalues -- 4.53162 4.53607 4.54459 4.55813 4.56364 Beta virt. eigenvalues -- 4.58379 4.59607 4.60300 4.61068 4.63029 Beta virt. eigenvalues -- 4.63315 4.64272 4.65429 4.67289 4.67449 Beta virt. eigenvalues -- 4.67955 4.69383 4.71014 4.72971 4.74093 Beta virt. eigenvalues -- 4.74723 4.75265 4.78856 4.79941 4.81991 Beta virt. eigenvalues -- 4.83199 4.84835 4.85822 4.86852 4.88536 Beta virt. eigenvalues -- 4.90722 4.93071 4.93422 4.95676 4.97941 Beta virt. eigenvalues -- 4.99273 5.00595 5.01451 5.02788 5.03339 Beta virt. eigenvalues -- 5.04238 5.05104 5.06337 5.09203 5.10337 Beta virt. eigenvalues -- 5.10872 5.12614 5.14673 5.15367 5.16725 Beta virt. eigenvalues -- 5.17603 5.18073 5.20025 5.22245 5.23424 Beta virt. eigenvalues -- 5.23583 5.24913 5.25870 5.27788 5.29279 Beta virt. eigenvalues -- 5.30890 5.32910 5.35771 5.36216 5.36979 Beta virt. eigenvalues -- 5.39125 5.42129 5.43781 5.44340 5.45994 Beta virt. eigenvalues -- 5.47016 5.48927 5.50929 5.53961 5.55347 Beta virt. eigenvalues -- 5.56289 5.57427 5.59483 5.61619 5.64311 Beta virt. eigenvalues -- 5.67379 5.71007 5.73073 5.75485 5.78153 Beta virt. eigenvalues -- 5.80738 5.84576 5.87050 5.88504 5.90046 Beta virt. eigenvalues -- 5.92172 5.93741 5.95374 5.98084 5.99210 Beta virt. eigenvalues -- 6.01104 6.02538 6.03767 6.07317 6.09994 Beta virt. eigenvalues -- 6.12863 6.14435 6.23074 6.27897 6.30197 Beta virt. eigenvalues -- 6.33958 6.34534 6.39748 6.41007 6.45549 Beta virt. eigenvalues -- 6.48497 6.48816 6.52373 6.53966 6.55642 Beta virt. eigenvalues -- 6.58943 6.59624 6.60156 6.62079 6.65288 Beta virt. eigenvalues -- 6.67861 6.70294 6.72122 6.72940 6.74663 Beta virt. eigenvalues -- 6.76510 6.77933 6.80406 6.84112 6.85988 Beta virt. eigenvalues -- 6.88659 6.90710 6.92293 6.92819 6.96550 Beta virt. eigenvalues -- 6.98611 7.01988 7.06719 7.07839 7.09450 Beta virt. eigenvalues -- 7.11083 7.15206 7.18593 7.20742 7.23837 Beta virt. eigenvalues -- 7.26983 7.32308 7.35749 7.44614 7.51442 Beta virt. eigenvalues -- 7.53913 7.58107 7.71761 7.85595 7.91433 Beta virt. eigenvalues -- 7.97118 8.13872 8.35803 8.41108 13.80620 Beta virt. eigenvalues -- 15.22442 15.49407 15.98934 17.31121 17.45832 Beta virt. eigenvalues -- 17.87846 18.05137 18.63135 19.69161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.438188 0.464114 -0.017388 -0.013904 -0.016370 -0.063885 2 C 0.464114 7.588686 0.384799 0.511761 -0.868836 -0.227903 3 H -0.017388 0.384799 0.366729 0.012724 -0.077783 -0.005197 4 H -0.013904 0.511761 0.012724 0.404458 -0.101721 -0.014361 5 C -0.016370 -0.868836 -0.077783 -0.101721 8.503132 -0.786858 6 C -0.063885 -0.227903 -0.005197 -0.014361 -0.786858 7.211535 7 H -0.049216 -0.188220 -0.002214 -0.010804 -0.551109 0.116181 8 C 0.006828 0.045304 0.001381 0.002658 0.004982 -0.381329 9 H 0.001053 -0.001404 -0.000208 -0.001144 0.028547 -0.095696 10 H -0.000574 -0.001515 -0.000213 -0.000038 -0.006249 -0.169904 11 C 0.000174 -0.003200 -0.000029 0.000467 -0.009500 0.082009 12 H 0.000160 -0.000338 -0.000042 0.000008 0.015933 -0.043166 13 H 0.000001 0.000484 -0.000004 0.000170 0.013232 0.005350 14 H -0.000026 0.000621 0.000097 0.000026 -0.010670 0.013135 15 C 0.001297 -0.214911 -0.003957 -0.051958 -0.833088 -0.114509 16 H -0.002102 -0.030689 -0.001648 -0.000426 0.031586 -0.026412 17 H 0.003237 0.057637 0.000297 0.000705 0.005983 -0.100720 18 H -0.004137 -0.078753 0.004445 -0.021022 -0.257156 0.074214 19 O 0.022936 -0.013496 0.001709 0.022553 -0.572693 0.271646 20 O -0.005375 0.018127 -0.000013 -0.001295 -0.130292 0.074070 21 O 0.005269 -0.024207 0.004072 0.000476 0.000860 -0.404750 22 O 0.003031 0.019032 0.002912 0.001229 -0.039952 -0.140014 23 H 0.000054 0.000397 0.000033 -0.000313 0.002540 -0.006274 7 8 9 10 11 12 1 H -0.049216 0.006828 0.001053 -0.000574 0.000174 0.000160 2 C -0.188220 0.045304 -0.001404 -0.001515 -0.003200 -0.000338 3 H -0.002214 0.001381 -0.000208 -0.000213 -0.000029 -0.000042 4 H -0.010804 0.002658 -0.001144 -0.000038 0.000467 0.000008 5 C -0.551109 0.004982 0.028547 -0.006249 -0.009500 0.015933 6 C 0.116181 -0.381329 -0.095696 -0.169904 0.082009 -0.043166 7 H 1.174907 -0.127065 0.029407 0.048277 -0.104211 -0.016376 8 C -0.127065 6.295627 0.287740 0.451720 -0.109427 -0.019050 9 H 0.029407 0.287740 0.511075 -0.018894 -0.136515 0.000018 10 H 0.048277 0.451720 -0.018894 0.681338 -0.110722 -0.013309 11 C -0.104211 -0.109427 -0.136515 -0.110722 6.363485 0.396078 12 H -0.016376 -0.019050 0.000018 -0.013309 0.396078 0.358340 13 H -0.037600 -0.009370 -0.022643 -0.011819 0.455307 0.014419 14 H 0.003652 -0.020016 -0.010756 0.000877 0.405915 -0.010792 15 C 0.072807 -0.011202 0.024679 -0.026854 -0.006224 0.003178 16 H 0.001920 0.009873 -0.002414 -0.002224 0.001524 0.000224 17 H -0.011400 0.029278 0.006134 -0.021524 0.000551 0.000236 18 H 0.013044 -0.008553 -0.000877 0.002435 -0.001224 0.000187 19 O 0.047994 0.022653 -0.011813 0.005645 0.003059 -0.000357 20 O 0.003758 0.012332 -0.057694 -0.015349 0.002869 -0.000459 21 O 0.114832 -0.003423 -0.005706 0.003016 -0.014862 0.008804 22 O -0.031932 0.016214 0.000909 0.011348 0.000459 0.007510 23 H 0.003131 0.004290 0.002715 0.005385 -0.005190 0.003389 13 14 15 16 17 18 1 H 0.000001 -0.000026 0.001297 -0.002102 0.003237 -0.004137 2 C 0.000484 0.000621 -0.214911 -0.030689 0.057637 -0.078753 3 H -0.000004 0.000097 -0.003957 -0.001648 0.000297 0.004445 4 H 0.000170 0.000026 -0.051958 -0.000426 0.000705 -0.021022 5 C 0.013232 -0.010670 -0.833088 0.031586 0.005983 -0.257156 6 C 0.005350 0.013135 -0.114509 -0.026412 -0.100720 0.074214 7 H -0.037600 0.003652 0.072807 0.001920 -0.011400 0.013044 8 C -0.009370 -0.020016 -0.011202 0.009873 0.029278 -0.008553 9 H -0.022643 -0.010756 0.024679 -0.002414 0.006134 -0.000877 10 H -0.011819 0.000877 -0.026854 -0.002224 -0.021524 0.002435 11 C 0.455307 0.405915 -0.006224 0.001524 0.000551 -0.001224 12 H 0.014419 -0.010792 0.003178 0.000224 0.000236 0.000187 13 H 0.371317 -0.006761 -0.000538 0.000340 0.000385 -0.000245 14 H -0.006761 0.361405 0.000499 -0.000260 0.000190 -0.000053 15 C -0.000538 0.000499 7.104668 0.340449 0.355250 0.590406 16 H 0.000340 -0.000260 0.340449 0.380909 -0.025766 -0.004854 17 H 0.000385 0.000190 0.355250 -0.025766 0.441283 -0.045592 18 H -0.000245 -0.000053 0.590406 -0.004854 -0.045592 0.550237 19 O -0.000474 0.000606 0.053055 0.000587 -0.017824 0.001491 20 O 0.000857 0.001402 -0.007117 -0.003060 0.018841 0.003635 21 O -0.009279 -0.001626 0.033023 0.006800 0.004802 0.000097 22 O 0.000427 0.001926 0.022302 -0.004170 -0.001007 -0.000740 23 H -0.000911 -0.000314 0.002076 0.000097 0.000224 -0.000207 19 20 21 22 23 1 H 0.022936 -0.005375 0.005269 0.003031 0.000054 2 C -0.013496 0.018127 -0.024207 0.019032 0.000397 3 H 0.001709 -0.000013 0.004072 0.002912 0.000033 4 H 0.022553 -0.001295 0.000476 0.001229 -0.000313 5 C -0.572693 -0.130292 0.000860 -0.039952 0.002540 6 C 0.271646 0.074070 -0.404750 -0.140014 -0.006274 7 H 0.047994 0.003758 0.114832 -0.031932 0.003131 8 C 0.022653 0.012332 -0.003423 0.016214 0.004290 9 H -0.011813 -0.057694 -0.005706 0.000909 0.002715 10 H 0.005645 -0.015349 0.003016 0.011348 0.005385 11 C 0.003059 0.002869 -0.014862 0.000459 -0.005190 12 H -0.000357 -0.000459 0.008804 0.007510 0.003389 13 H -0.000474 0.000857 -0.009279 0.000427 -0.000911 14 H 0.000606 0.001402 -0.001626 0.001926 -0.000314 15 C 0.053055 -0.007117 0.033023 0.022302 0.002076 16 H 0.000587 -0.003060 0.006800 -0.004170 0.000097 17 H -0.017824 0.018841 0.004802 -0.001007 0.000224 18 H 0.001491 0.003635 0.000097 -0.000740 -0.000207 19 O 8.757864 -0.266638 0.008422 0.004393 -0.000875 20 O -0.266638 8.746018 0.001369 -0.000097 0.000008 21 O 0.008422 0.001369 9.014985 -0.140347 0.016616 22 O 0.004393 -0.000097 -0.140347 8.379949 0.157163 23 H -0.000875 0.000008 0.016616 0.157163 0.689290 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001474 -0.006870 0.001964 -0.006625 0.008043 -0.003095 2 C -0.006870 0.030577 -0.000333 0.014239 -0.024485 0.020179 3 H 0.001964 -0.000333 -0.001883 0.002163 0.003189 -0.004941 4 H -0.006625 0.014239 0.002163 0.011393 -0.027299 0.007488 5 C 0.008043 -0.024485 0.003189 -0.027299 -0.136527 0.105745 6 C -0.003095 0.020179 -0.004941 0.007488 0.105745 0.048115 7 H 0.003600 -0.011009 -0.000705 -0.002218 0.016707 -0.045215 8 C 0.001606 -0.008799 0.000198 -0.002377 0.012022 -0.070511 9 H 0.000412 -0.001500 -0.000081 -0.000475 -0.005999 -0.024158 10 H 0.000275 -0.001982 -0.000127 -0.000457 0.005121 -0.044563 11 C -0.000281 0.001045 0.000132 0.000165 -0.001414 0.023945 12 H 0.000016 0.000252 0.000037 -0.000019 -0.003187 0.004088 13 H 0.000011 0.000135 0.000015 -0.000002 -0.001862 0.003998 14 H -0.000027 -0.000022 -0.000008 0.000029 0.002280 -0.000122 15 C 0.000467 -0.009931 0.000554 -0.000477 0.006332 0.026204 16 H 0.000239 -0.002504 -0.000811 -0.001193 0.004779 -0.010724 17 H -0.000453 0.003627 0.000836 0.001449 -0.007885 0.022588 18 H 0.000320 -0.001493 -0.000757 -0.000128 0.004470 -0.004342 19 O -0.002156 0.011480 0.001132 0.008604 0.002231 -0.068802 20 O -0.000088 -0.000335 -0.000079 -0.000936 0.025858 0.019492 21 O 0.000486 -0.001789 -0.000336 -0.000248 0.002225 -0.001443 22 O -0.000043 0.000062 0.000022 0.000118 -0.001056 0.001408 23 H -0.000005 0.000025 0.000053 0.000006 -0.000945 0.000054 7 8 9 10 11 12 1 H 0.003600 0.001606 0.000412 0.000275 -0.000281 0.000016 2 C -0.011009 -0.008799 -0.001500 -0.001982 0.001045 0.000252 3 H -0.000705 0.000198 -0.000081 -0.000127 0.000132 0.000037 4 H -0.002218 -0.002377 -0.000475 -0.000457 0.000165 -0.000019 5 C 0.016707 0.012022 -0.005999 0.005121 -0.001414 -0.003187 6 C -0.045215 -0.070511 -0.024158 -0.044563 0.023945 0.004088 7 H 0.013201 0.016109 0.005921 0.004127 -0.003240 0.000396 8 C 0.016109 0.046785 0.014953 0.015746 -0.017215 0.000330 9 H 0.005921 0.014953 0.004239 0.011335 -0.004786 -0.000707 10 H 0.004127 0.015746 0.011335 0.026216 -0.009177 -0.000543 11 C -0.003240 -0.017215 -0.004786 -0.009177 0.007809 0.000303 12 H 0.000396 0.000330 -0.000707 -0.000543 0.000303 -0.001867 13 H -0.000637 -0.002594 -0.001831 -0.001669 0.002143 -0.000132 14 H -0.000464 -0.001757 0.000183 -0.000776 0.000803 0.001399 15 C -0.001025 -0.003367 -0.002502 -0.001352 0.000979 -0.000045 16 H 0.000438 0.002776 0.001107 0.001931 -0.000338 -0.000004 17 H -0.001619 -0.005889 -0.004079 -0.005007 0.001050 0.000039 18 H -0.000015 0.000896 0.000297 -0.000097 0.000091 -0.000008 19 O 0.018888 0.007912 0.013587 0.004073 -0.003082 0.000189 20 O -0.010219 -0.005952 -0.012209 -0.003938 0.002374 0.000105 21 O 0.000722 0.001085 -0.000389 -0.001906 0.000810 -0.000434 22 O 0.000031 -0.000264 -0.000216 0.000301 -0.000040 -0.000132 23 H 0.000236 0.000499 0.000072 0.000568 -0.000216 -0.000111 13 14 15 16 17 18 1 H 0.000011 -0.000027 0.000467 0.000239 -0.000453 0.000320 2 C 0.000135 -0.000022 -0.009931 -0.002504 0.003627 -0.001493 3 H 0.000015 -0.000008 0.000554 -0.000811 0.000836 -0.000757 4 H -0.000002 0.000029 -0.000477 -0.001193 0.001449 -0.000128 5 C -0.001862 0.002280 0.006332 0.004779 -0.007885 0.004470 6 C 0.003998 -0.000122 0.026204 -0.010724 0.022588 -0.004342 7 H -0.000637 -0.000464 -0.001025 0.000438 -0.001619 -0.000015 8 C -0.002594 -0.001757 -0.003367 0.002776 -0.005889 0.000896 9 H -0.001831 0.000183 -0.002502 0.001107 -0.004079 0.000297 10 H -0.001669 -0.000776 -0.001352 0.001931 -0.005007 -0.000097 11 C 0.002143 0.000803 0.000979 -0.000338 0.001050 0.000091 12 H -0.000132 0.001399 -0.000045 -0.000004 0.000039 -0.000008 13 H 0.000996 0.000755 0.000150 -0.000017 0.000157 -0.000009 14 H 0.000755 -0.002533 0.000107 -0.000044 0.000199 0.000010 15 C 0.000150 0.000107 -0.009563 0.007083 -0.006552 0.001177 16 H -0.000017 -0.000044 0.007083 -0.003432 0.000555 -0.000280 17 H 0.000157 0.000199 -0.006552 0.000555 0.000855 0.002236 18 H -0.000009 0.000010 0.001177 -0.000280 0.002236 -0.003092 19 O -0.000445 -0.000626 -0.007503 -0.000352 0.003170 -0.001570 20 O 0.000853 0.000331 -0.004880 0.001057 -0.009786 0.000925 21 O 0.000080 0.000300 0.000550 -0.000587 0.000597 -0.000107 22 O -0.000031 0.000029 -0.000350 0.000263 0.000035 -0.000065 23 H -0.000034 0.000016 -0.000199 0.000098 -0.000099 0.000006 19 20 21 22 23 1 H -0.002156 -0.000088 0.000486 -0.000043 -0.000005 2 C 0.011480 -0.000335 -0.001789 0.000062 0.000025 3 H 0.001132 -0.000079 -0.000336 0.000022 0.000053 4 H 0.008604 -0.000936 -0.000248 0.000118 0.000006 5 C 0.002231 0.025858 0.002225 -0.001056 -0.000945 6 C -0.068802 0.019492 -0.001443 0.001408 0.000054 7 H 0.018888 -0.010219 0.000722 0.000031 0.000236 8 C 0.007912 -0.005952 0.001085 -0.000264 0.000499 9 H 0.013587 -0.012209 -0.000389 -0.000216 0.000072 10 H 0.004073 -0.003938 -0.001906 0.000301 0.000568 11 C -0.003082 0.002374 0.000810 -0.000040 -0.000216 12 H 0.000189 0.000105 -0.000434 -0.000132 -0.000111 13 H -0.000445 0.000853 0.000080 -0.000031 -0.000034 14 H -0.000626 0.000331 0.000300 0.000029 0.000016 15 C -0.007503 -0.004880 0.000550 -0.000350 -0.000199 16 H -0.000352 0.001057 -0.000587 0.000263 0.000098 17 H 0.003170 -0.009786 0.000597 0.000035 -0.000099 18 H -0.001570 0.000925 -0.000107 -0.000065 0.000006 19 O 0.474919 -0.166088 0.000674 0.000081 0.000073 20 O -0.166088 0.867747 -0.000367 0.000037 -0.000005 21 O 0.000674 -0.000367 0.004701 -0.000807 -0.000386 22 O 0.000081 0.000037 -0.000807 0.000128 0.000090 23 H 0.000073 -0.000005 -0.000386 0.000090 0.000101 Mulliken charges and spin densities: 1 2 1 H 0.226635 -0.000729 2 C -1.437489 0.010570 3 H 0.329497 0.000233 4 H 0.259751 0.003204 5 C 1.655484 -0.011658 6 C 0.732839 0.005385 7 H 0.500238 0.004009 8 C -0.501444 0.002194 9 H 0.473491 -0.006825 10 H 0.189146 -0.001900 11 C -1.210793 0.001861 12 H 0.295405 -0.000034 13 H 0.237356 0.000030 14 H 0.270923 0.000062 15 C -1.333330 -0.004141 16 H 0.329716 0.000040 17 H 0.298801 -0.003976 18 H 0.183220 -0.001534 19 O -0.340442 0.296390 20 O -0.395895 0.703897 21 O -0.619241 0.003431 22 O -0.270543 -0.000401 23 H 0.126677 -0.000105 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.621606 0.013278 5 C 1.655484 -0.011658 6 C 1.233076 0.009394 8 C 0.161192 -0.006532 11 C -0.407109 0.001917 15 C -0.521593 -0.009611 19 O -0.340442 0.296390 20 O -0.395895 0.703897 21 O -0.619241 0.003431 22 O -0.143867 -0.000507 Electronic spatial extent (au): = 1562.0615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1562 Y= -1.2687 Z= 0.7062 Tot= 2.5995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1225 YY= -64.8912 ZZ= -60.6809 XY= -4.3113 XZ= -1.1020 YZ= -0.7647 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4423 YY= -3.3263 ZZ= 0.8840 XY= -4.3113 XZ= -1.1020 YZ= -0.7647 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7865 YYY= -6.0200 ZZZ= -2.5758 XYY= -10.5670 XXY= -22.0937 XXZ= 9.4768 XZZ= 0.7002 YZZ= 0.2129 YYZ= 1.6360 XYZ= 4.4925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -959.3905 YYYY= -690.0660 ZZZZ= -286.9506 XXXY= 53.1189 XXXZ= -15.9659 YYYX= 24.1766 YYYZ= -2.2801 ZZZX= -6.1501 ZZZY= -3.9108 XXYY= -273.9428 XXZZ= -217.8993 YYZZ= -160.4524 XXYZ= -7.3432 YYXZ= -9.0128 ZZXY= 9.5795 N-N= 6.115746312902D+02 E-N=-2.480890615421D+03 KE= 5.337076785868D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.53221 -0.18991 -0.17753 2 C(13) 0.00069 0.77834 0.27773 0.25963 3 H(1) -0.00020 -0.87510 -0.31226 -0.29190 4 H(1) -0.00004 -0.16552 -0.05906 -0.05521 5 C(13) -0.00876 -9.85034 -3.51485 -3.28572 6 C(13) 0.01284 14.43828 5.15194 4.81609 7 H(1) -0.00004 -0.16522 -0.05895 -0.05511 8 C(13) 0.00344 3.86427 1.37887 1.28898 9 H(1) 0.00023 1.02834 0.36694 0.34302 10 H(1) -0.00003 -0.12595 -0.04494 -0.04201 11 C(13) 0.00049 0.55640 0.19854 0.18559 12 H(1) 0.00004 0.16377 0.05844 0.05463 13 H(1) 0.00000 -0.00583 -0.00208 -0.00194 14 H(1) -0.00001 -0.03435 -0.01226 -0.01146 15 C(13) 0.00067 0.75411 0.26909 0.25154 16 H(1) -0.00050 -2.22930 -0.79547 -0.74362 17 H(1) -0.00012 -0.55863 -0.19933 -0.18634 18 H(1) -0.00003 -0.13504 -0.04818 -0.04504 19 O(17) 0.04030 -24.42979 -8.71716 -8.14890 20 O(17) 0.03857 -23.38236 -8.34341 -7.79952 21 O(17) 0.00173 -1.04929 -0.37441 -0.35000 22 O(17) 0.00009 -0.05391 -0.01923 -0.01798 23 H(1) 0.00003 0.12335 0.04402 0.04115 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003851 0.004959 -0.001109 2 Atom -0.005190 0.009652 -0.004462 3 Atom -0.001983 0.004268 -0.002285 4 Atom -0.003822 0.008615 -0.004792 5 Atom 0.000220 0.006173 -0.006394 6 Atom 0.021227 -0.008044 -0.013183 7 Atom 0.006236 -0.004357 -0.001879 8 Atom 0.011480 -0.005936 -0.005544 9 Atom 0.015443 -0.007484 -0.007959 10 Atom 0.003361 -0.002285 -0.001076 11 Atom 0.004475 -0.002259 -0.002216 12 Atom 0.002107 -0.000910 -0.001197 13 Atom 0.002979 -0.001617 -0.001362 14 Atom 0.002286 -0.001076 -0.001210 15 Atom -0.009019 0.000135 0.008884 16 Atom -0.001852 0.001838 0.000014 17 Atom -0.004339 -0.002098 0.006438 18 Atom -0.005504 0.003838 0.001666 19 Atom 0.797222 -0.487859 -0.309363 20 Atom 1.465894 -0.916753 -0.549141 21 Atom 0.017079 -0.008292 -0.008787 22 Atom 0.001683 0.000073 -0.001755 23 Atom 0.000718 0.000036 -0.000754 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001655 0.001165 0.005408 2 Atom 0.003625 0.001502 0.004275 3 Atom 0.001621 0.000119 0.000242 4 Atom -0.003113 -0.000258 0.001491 5 Atom 0.006317 -0.001595 -0.003282 6 Atom -0.000035 0.001544 0.000190 7 Atom 0.004573 0.007103 0.001759 8 Atom 0.003439 -0.003668 -0.000474 9 Atom -0.000432 -0.006166 0.001244 10 Atom 0.001758 -0.003041 -0.000808 11 Atom -0.000521 0.000842 -0.000128 12 Atom 0.000444 0.000186 0.000064 13 Atom -0.000664 0.001326 -0.000212 14 Atom -0.000619 -0.000371 0.000166 15 Atom 0.004453 -0.001495 -0.007591 16 Atom 0.002510 -0.001772 -0.003585 17 Atom 0.003922 -0.006803 -0.007828 18 Atom -0.001488 0.001189 -0.007871 19 Atom -0.699182 0.908261 -0.459267 20 Atom -1.332236 1.674341 -0.772141 21 Atom 0.006969 0.006206 -0.000393 22 Atom 0.002191 -0.001197 0.000371 23 Atom 0.001257 -0.000385 -0.000288 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.349 -0.838 -0.783 -0.5951 -0.3205 0.7369 1 H(1) Bbb -0.0041 -2.164 -0.772 -0.722 0.7872 -0.4171 0.4543 Bcc 0.0085 4.512 1.610 1.505 0.1617 0.8505 0.5005 Baa -0.0064 -0.856 -0.305 -0.286 0.8229 -0.0349 -0.5671 2 C(13) Bbb -0.0054 -0.720 -0.257 -0.240 0.5220 -0.3477 0.7788 Bcc 0.0117 1.576 0.562 0.526 0.2244 0.9369 0.2679 Baa -0.0024 -1.285 -0.459 -0.429 0.8675 -0.1939 -0.4580 3 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.4373 -0.1414 0.8881 Bcc 0.0047 2.493 0.890 0.832 0.2370 0.9708 0.0379 Baa -0.0050 -2.653 -0.947 -0.885 -0.1858 -0.1491 0.9712 4 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 0.9558 0.2020 0.2139 Bcc 0.0095 5.074 1.811 1.693 -0.2280 0.9680 0.1050 Baa -0.0072 -0.966 -0.345 -0.322 0.0098 0.2340 0.9722 5 C(13) Bbb -0.0037 -0.502 -0.179 -0.167 0.8545 -0.5070 0.1134 Bcc 0.0109 1.468 0.524 0.490 0.5194 0.8296 -0.2049 Baa -0.0133 -1.779 -0.635 -0.593 -0.0447 -0.0367 0.9983 6 C(13) Bbb -0.0080 -1.078 -0.385 -0.360 -0.0007 0.9993 0.0367 Bcc 0.0213 2.858 1.020 0.953 0.9990 -0.0009 0.0447 Baa -0.0067 -3.550 -1.267 -1.184 -0.5336 0.6333 0.5605 7 H(1) Bbb -0.0052 -2.751 -0.982 -0.918 0.1366 0.7186 -0.6818 Bcc 0.0118 6.301 2.248 2.102 0.8346 0.2872 0.4700 Baa -0.0067 -0.899 -0.321 -0.300 -0.2528 0.8564 -0.4502 8 C(13) Bbb -0.0062 -0.828 -0.296 -0.276 0.0868 0.4835 0.8710 Bcc 0.0129 1.728 0.616 0.576 0.9636 0.1811 -0.1966 Baa -0.0100 -5.323 -1.899 -1.776 0.2087 -0.4075 0.8890 9 H(1) Bbb -0.0070 -3.741 -1.335 -1.248 0.1244 0.9127 0.3891 Bcc 0.0170 9.065 3.234 3.024 0.9700 -0.0294 -0.2412 Baa -0.0028 -1.495 -0.533 -0.499 -0.3730 0.8969 -0.2374 10 H(1) Bbb -0.0026 -1.383 -0.493 -0.461 0.3342 0.3686 0.8674 Bcc 0.0054 2.878 1.027 0.960 0.8655 0.2442 -0.4373 Baa -0.0024 -0.318 -0.114 -0.106 -0.0450 0.6440 0.7637 11 C(13) Bbb -0.0022 -0.302 -0.108 -0.101 0.1384 0.7611 -0.6337 Bcc 0.0046 0.620 0.221 0.207 0.9894 -0.0772 0.1233 Baa -0.0012 -0.647 -0.231 -0.216 -0.0342 -0.1583 0.9868 12 H(1) Bbb -0.0010 -0.517 -0.184 -0.172 -0.1504 0.9770 0.1515 Bcc 0.0022 1.164 0.415 0.388 0.9880 0.1432 0.0572 Baa -0.0018 -0.934 -0.333 -0.312 -0.1592 0.5301 0.8329 13 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 0.2560 0.8370 -0.4837 Bcc 0.0034 1.840 0.656 0.614 0.9535 -0.1362 0.2689 Baa -0.0013 -0.706 -0.252 -0.235 -0.0177 -0.5881 0.8086 14 H(1) Bbb -0.0011 -0.596 -0.213 -0.199 0.2065 0.7891 0.5785 Bcc 0.0024 1.301 0.464 0.434 0.9783 -0.1772 -0.1074 Baa -0.0110 -1.472 -0.525 -0.491 0.8998 -0.4258 -0.0950 15 C(13) Bbb -0.0029 -0.383 -0.137 -0.128 0.4075 0.7424 0.5318 Bcc 0.0138 1.855 0.662 0.619 -0.1559 -0.5172 0.8415 Baa -0.0031 -1.667 -0.595 -0.556 0.8712 -0.4868 -0.0640 16 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.3224 0.4688 0.8224 Bcc 0.0058 3.121 1.114 1.041 0.3703 0.7371 -0.5653 Baa -0.0076 -4.078 -1.455 -1.360 0.9173 -0.1078 0.3832 17 H(1) Bbb -0.0067 -3.595 -1.283 -1.199 -0.0942 0.8765 0.4721 Bcc 0.0144 7.672 2.738 2.559 -0.3868 -0.4692 0.7939 Baa -0.0057 -3.061 -1.092 -1.021 0.9826 0.1821 0.0358 18 H(1) Bbb -0.0052 -2.765 -0.987 -0.922 -0.1455 0.6368 0.7572 Bcc 0.0109 5.825 2.079 1.943 -0.1151 0.7493 -0.6522 Baa -0.8718 63.083 22.510 21.042 -0.1361 0.6483 0.7491 19 O(17) Bbb -0.7638 55.270 19.722 18.436 0.5745 0.6677 -0.4734 Bcc 1.6356 -118.352 -42.231 -39.478 0.8071 -0.3660 0.4633 Baa -1.5272 110.506 39.431 36.861 0.0686 0.8368 0.5432 20 O(17) Bbb -1.4882 107.687 38.425 35.920 -0.5825 -0.4084 0.7028 Bcc 3.0154 -218.193 -77.857 -72.781 0.8099 -0.3646 0.4594 Baa -0.0119 0.863 0.308 0.288 -0.3054 0.6600 0.6864 21 O(17) Bbb -0.0082 0.590 0.211 0.197 -0.0256 0.7149 -0.6987 Bcc 0.0201 -1.453 -0.519 -0.485 0.9519 0.2310 0.2015 Baa -0.0027 0.193 0.069 0.064 0.4433 -0.4591 0.7699 22 O(17) Bbb -0.0007 0.048 0.017 0.016 -0.3435 0.7064 0.6189 Bcc 0.0033 -0.241 -0.086 -0.080 0.8280 0.5388 -0.1554 Baa -0.0009 -0.494 -0.176 -0.165 -0.6150 0.7862 -0.0598 23 H(1) Bbb -0.0008 -0.451 -0.161 -0.150 0.1112 0.1616 0.9806 Bcc 0.0018 0.945 0.337 0.315 0.7806 0.5964 -0.1869 --------------------------------------------------------------------------------- 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 0.000088540 0.000090699 0.003815980 2 6 -0.000646097 0.000791199 0.000816088 3 1 0.001483809 0.003217153 -0.000578784 4 1 -0.003803707 0.000897345 -0.000264712 5 6 0.002731312 0.004803904 -0.001624342 6 6 -0.003054921 -0.004737367 -0.000340970 7 1 0.000350439 -0.000423505 0.003308688 8 6 0.000083904 -0.000747467 -0.000825762 9 1 -0.001905384 -0.003089712 -0.000663986 10 1 0.000805559 0.000867470 -0.003402137 11 6 0.000740608 -0.000370566 0.000226016 12 1 0.002960246 0.002399578 0.000784499 13 1 -0.000134703 -0.001963446 0.003628845 14 1 0.002106008 -0.002989350 -0.002286209 15 6 -0.000238857 -0.000099649 -0.001398926 16 1 0.001700022 0.002597587 -0.001843234 17 1 0.000416462 -0.002529515 -0.002299185 18 1 -0.003634730 0.000763664 -0.001116761 19 8 -0.003554987 0.010402576 0.014023598 20 8 -0.001932116 -0.018218637 -0.011111630 21 8 0.002091955 -0.000421149 0.016118078 22 8 -0.008508333 0.007591063 -0.014837348 23 1 0.011854970 0.001168124 -0.000127807 ------------------------------------------------------------------- Cartesian Forces: Max 0.018218637 RMS 0.005072248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021375540 RMS 0.003746979 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 0.00284 0.00316 0.00365 0.00409 Eigenvalues --- 0.00439 0.00458 0.01202 0.03254 0.03499 Eigenvalues --- 0.03537 0.04548 0.04810 0.05396 0.05508 Eigenvalues --- 0.05582 0.05610 0.05739 0.05851 0.05946 Eigenvalues --- 0.07481 0.08029 0.08350 0.12215 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16537 Eigenvalues --- 0.16750 0.18523 0.20776 0.21911 0.25000 Eigenvalues --- 0.25000 0.26626 0.29058 0.29392 0.29701 Eigenvalues --- 0.30053 0.31716 0.33739 0.33978 0.34131 Eigenvalues --- 0.34141 0.34169 0.34192 0.34194 0.34234 Eigenvalues --- 0.34256 0.34467 0.34516 0.34671 0.36380 Eigenvalues --- 0.39992 0.52599 0.61915 RFO step: Lambda=-4.29721291D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04440543 RMS(Int)= 0.00165573 Iteration 2 RMS(Cart)= 0.00163314 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06937 -0.00376 0.00000 -0.01084 -0.01084 2.05853 R2 2.06468 -0.00354 0.00000 -0.01013 -0.01013 2.05455 R3 2.06900 -0.00387 0.00000 -0.01117 -0.01117 2.05783 R4 2.88564 -0.00685 0.00000 -0.02275 -0.02275 2.86289 R5 2.95244 -0.00796 0.00000 -0.02944 -0.02944 2.92300 R6 2.87858 -0.00689 0.00000 -0.02261 -0.02261 2.85597 R7 2.84667 -0.00994 0.00000 -0.03092 -0.03092 2.81574 R8 2.07773 -0.00324 0.00000 -0.00948 -0.00948 2.06825 R9 2.89192 -0.00764 0.00000 -0.02561 -0.02561 2.86631 R10 2.71564 -0.01002 0.00000 -0.02478 -0.02478 2.69086 R11 2.07007 -0.00365 0.00000 -0.01055 -0.01055 2.05952 R12 2.07046 -0.00356 0.00000 -0.01030 -0.01030 2.06017 R13 2.89882 -0.00675 0.00000 -0.02288 -0.02288 2.87594 R14 2.07109 -0.00383 0.00000 -0.01108 -0.01108 2.06001 R15 2.07367 -0.00408 0.00000 -0.01187 -0.01187 2.06180 R16 2.07094 -0.00430 0.00000 -0.01244 -0.01244 2.05850 R17 2.06548 -0.00356 0.00000 -0.01019 -0.01019 2.05530 R18 2.06212 -0.00335 0.00000 -0.00954 -0.00954 2.05259 R19 2.07004 -0.00385 0.00000 -0.01112 -0.01112 2.05892 R20 2.49457 -0.02138 0.00000 -0.03429 -0.03429 2.46028 R21 2.76791 -0.01761 0.00000 -0.04785 -0.04785 2.72005 R22 1.84030 -0.01189 0.00000 -0.02242 -0.02242 1.81789 A1 1.88800 0.00063 0.00000 0.00350 0.00349 1.89149 A2 1.89617 0.00071 0.00000 0.00498 0.00498 1.90115 A3 1.94183 -0.00070 0.00000 -0.00409 -0.00410 1.93773 A4 1.90227 0.00054 0.00000 0.00300 0.00299 1.90526 A5 1.91871 -0.00061 0.00000 -0.00405 -0.00406 1.91466 A6 1.91615 -0.00053 0.00000 -0.00301 -0.00302 1.91313 A7 1.93941 0.00008 0.00000 -0.00062 -0.00063 1.93878 A8 1.96094 0.00033 0.00000 0.00133 0.00131 1.96224 A9 1.77855 0.00022 0.00000 0.00662 0.00662 1.78517 A10 2.02287 -0.00073 0.00000 -0.00790 -0.00791 2.01496 A11 1.82929 0.00019 0.00000 0.00152 0.00152 1.83081 A12 1.91133 0.00003 0.00000 0.00108 0.00107 1.91240 A13 1.84919 0.00036 0.00000 0.00484 0.00486 1.85405 A14 2.02968 -0.00196 0.00000 -0.01398 -0.01404 2.01565 A15 1.94486 0.00134 0.00000 0.00192 0.00176 1.94662 A16 1.90807 0.00080 0.00000 0.00725 0.00730 1.91536 A17 1.73735 0.00016 0.00000 0.01168 0.01167 1.74902 A18 1.96699 -0.00030 0.00000 -0.00639 -0.00648 1.96051 A19 1.88671 0.00017 0.00000 -0.00039 -0.00036 1.88634 A20 1.90380 0.00019 0.00000 -0.00336 -0.00337 1.90043 A21 1.96859 -0.00160 0.00000 -0.00842 -0.00843 1.96016 A22 1.86059 -0.00013 0.00000 0.00346 0.00344 1.86403 A23 1.91673 0.00088 0.00000 0.00753 0.00752 1.92425 A24 1.92393 0.00055 0.00000 0.00177 0.00172 1.92565 A25 1.95090 -0.00081 0.00000 -0.00542 -0.00543 1.94546 A26 1.94157 -0.00061 0.00000 -0.00382 -0.00383 1.93774 A27 1.93018 -0.00014 0.00000 -0.00024 -0.00024 1.92994 A28 1.87664 0.00063 0.00000 0.00275 0.00274 1.87938 A29 1.88289 0.00052 0.00000 0.00334 0.00334 1.88623 A30 1.87876 0.00050 0.00000 0.00400 0.00400 1.88276 A31 1.90344 -0.00065 0.00000 -0.00427 -0.00428 1.89916 A32 1.95351 -0.00091 0.00000 -0.00581 -0.00582 1.94768 A33 1.91634 -0.00033 0.00000 -0.00145 -0.00145 1.91488 A34 1.89923 0.00068 0.00000 0.00306 0.00304 1.90227 A35 1.90014 0.00056 0.00000 0.00398 0.00398 1.90411 A36 1.89044 0.00071 0.00000 0.00485 0.00485 1.89529 A37 2.00814 -0.00370 0.00000 -0.01456 -0.01456 1.99358 A38 1.90388 -0.00320 0.00000 -0.01257 -0.01257 1.89131 A39 1.74347 -0.00077 0.00000 -0.00467 -0.00467 1.73880 D1 0.88935 0.00026 0.00000 0.00154 0.00154 0.89089 D2 -3.09531 -0.00039 0.00000 -0.00888 -0.00888 -3.10419 D3 -1.05130 -0.00009 0.00000 -0.00325 -0.00324 -1.05454 D4 -1.20171 0.00031 0.00000 0.00244 0.00245 -1.19927 D5 1.09681 -0.00034 0.00000 -0.00797 -0.00798 1.08883 D6 3.14082 -0.00003 0.00000 -0.00234 -0.00234 3.13848 D7 2.98895 0.00036 0.00000 0.00315 0.00315 2.99210 D8 -0.99571 -0.00029 0.00000 -0.00727 -0.00728 -1.00299 D9 1.04830 0.00001 0.00000 -0.00164 -0.00163 1.04666 D10 -1.17690 -0.00059 0.00000 -0.02823 -0.02823 -1.20513 D11 2.98267 -0.00063 0.00000 -0.03226 -0.03225 2.95042 D12 0.69590 0.00034 0.00000 -0.01152 -0.01151 0.68439 D13 2.83993 -0.00048 0.00000 -0.02237 -0.02238 2.81755 D14 0.71632 -0.00051 0.00000 -0.02640 -0.02640 0.68992 D15 -1.57046 0.00045 0.00000 -0.00566 -0.00566 -1.57612 D16 0.73110 -0.00021 0.00000 -0.02011 -0.02012 0.71099 D17 -1.39251 -0.00025 0.00000 -0.02414 -0.02414 -1.41665 D18 2.60390 0.00072 0.00000 -0.00340 -0.00339 2.60050 D19 -1.15597 0.00017 0.00000 0.00670 0.00671 -1.14927 D20 3.02476 0.00034 0.00000 0.00944 0.00944 3.03419 D21 0.92467 0.00026 0.00000 0.00810 0.00810 0.93277 D22 1.09999 -0.00007 0.00000 -0.00025 -0.00024 1.09975 D23 -1.00247 0.00010 0.00000 0.00249 0.00249 -0.99998 D24 -3.10256 0.00002 0.00000 0.00115 0.00115 -3.10140 D25 -3.11907 -0.00029 0.00000 -0.00272 -0.00271 -3.12179 D26 1.06165 -0.00012 0.00000 0.00002 0.00002 1.06167 D27 -1.03843 -0.00020 0.00000 -0.00132 -0.00132 -1.03975 D28 -2.81464 -0.00019 0.00000 -0.01453 -0.01453 -2.82916 D29 1.44590 -0.00042 0.00000 -0.01703 -0.01703 1.42887 D30 -0.73513 0.00032 0.00000 -0.00906 -0.00906 -0.74419 D31 0.82135 0.00002 0.00000 0.01705 0.01700 0.83835 D32 -1.19523 -0.00002 0.00000 0.01495 0.01491 -1.18032 D33 2.94402 0.00023 0.00000 0.02087 0.02081 2.96483 D34 -1.27083 0.00029 0.00000 0.01473 0.01473 -1.25609 D35 2.99578 0.00025 0.00000 0.01263 0.01265 3.00843 D36 0.85185 0.00049 0.00000 0.01855 0.01855 0.87039 D37 3.09771 -0.00021 0.00000 -0.00011 -0.00007 3.09763 D38 1.08113 -0.00025 0.00000 -0.00221 -0.00216 1.07897 D39 -1.06281 0.00000 0.00000 0.00370 0.00374 -1.05907 D40 1.19995 -0.00078 0.00000 -0.00368 -0.00371 1.19623 D41 -3.13842 0.00015 0.00000 0.00811 0.00814 -3.13028 D42 -1.11863 0.00104 0.00000 0.02035 0.02036 -1.09827 D43 1.03310 -0.00014 0.00000 -0.00314 -0.00313 1.02997 D44 -1.06499 0.00003 0.00000 -0.00032 -0.00031 -1.06531 D45 3.13133 -0.00011 0.00000 -0.00269 -0.00268 3.12864 D46 3.13869 -0.00037 0.00000 -0.00397 -0.00398 3.13471 D47 1.04060 -0.00020 0.00000 -0.00115 -0.00117 1.03943 D48 -1.04627 -0.00034 0.00000 -0.00352 -0.00353 -1.04980 D49 -1.09956 0.00033 0.00000 0.00581 0.00582 -1.09374 D50 3.08553 0.00050 0.00000 0.00863 0.00864 3.09417 D51 0.99867 0.00036 0.00000 0.00626 0.00627 1.00494 D52 2.17204 -0.00120 0.00000 -0.13797 -0.13797 2.03407 Item Value Threshold Converged? Maximum Force 0.021376 0.000450 NO RMS Force 0.003747 0.000300 NO Maximum Displacement 0.292698 0.001800 NO RMS Displacement 0.044453 0.001200 NO Predicted change in Energy=-2.230008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.335164 -1.404316 -1.881768 2 6 0 1.473782 -1.529795 -0.808608 3 1 0 0.925364 -2.414019 -0.493276 4 1 0 2.533481 -1.674494 -0.603852 5 6 0 0.969994 -0.318903 -0.050257 6 6 0 -0.470790 0.046079 -0.478593 7 1 0 -0.399707 0.417828 -1.505537 8 6 0 -1.169753 1.073623 0.391034 9 1 0 -0.487365 1.910041 0.541116 10 1 0 -1.354668 0.637687 1.373015 11 6 0 -2.473175 1.561153 -0.225026 12 1 0 -3.168688 0.738177 -0.390294 13 1 0 -2.295057 2.042857 -1.187650 14 1 0 -2.957196 2.286794 0.427479 15 6 0 1.194278 -0.437261 1.439631 16 1 0 0.583074 -1.251224 1.822775 17 1 0 0.927733 0.479245 1.958057 18 1 0 2.243265 -0.655625 1.637199 19 8 0 1.821082 0.774708 -0.597834 20 8 0 1.848112 1.849279 0.136721 21 8 0 -1.265055 -1.117471 -0.685727 22 8 0 -1.483711 -1.750039 0.588594 23 1 0 -2.439764 -1.662584 0.649659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089327 0.000000 3 H 1.765034 1.087221 0.000000 4 H 1.772577 1.088955 1.773461 0.000000 5 C 2.160070 1.514978 2.141908 2.142098 0.000000 6 C 2.708138 2.524609 2.828700 3.464348 1.546785 7 H 2.543921 2.790862 3.286311 3.714086 2.129952 8 C 4.192901 3.899386 4.163552 4.717614 2.590827 9 H 4.491874 4.183339 4.665111 4.825489 2.727968 10 H 4.690264 4.178228 4.241992 4.936789 2.888740 11 C 5.103160 5.047078 5.236794 5.973233 3.926903 12 H 5.205713 5.183745 5.167998 6.195266 4.285059 13 H 5.054038 5.206886 5.542292 6.121625 4.187139 14 H 6.114022 5.977276 6.166012 6.848575 4.737163 15 C 3.462186 2.515220 2.777772 2.738619 1.511316 16 H 3.783215 2.791978 2.614067 3.141936 2.127716 17 H 4.296283 3.462491 3.792099 3.712195 2.161515 18 H 3.710567 2.708920 3.060676 2.478836 2.140586 19 O 2.575412 2.340038 3.313793 2.550714 1.490027 20 O 3.863068 3.528727 4.407275 3.665400 2.346714 21 O 2.876444 2.772425 2.552647 3.840033 2.457026 22 O 3.764076 3.278330 2.723042 4.191117 2.911520 23 H 4.552461 4.178519 3.632498 5.128800 3.731194 6 7 8 9 10 6 C 0.000000 7 H 1.094470 0.000000 8 C 1.516788 2.149424 0.000000 9 H 2.124720 2.534398 1.089850 0.000000 10 H 2.135344 3.040782 1.090193 1.750188 0.000000 11 C 2.523745 2.691871 1.521881 2.156882 2.158143 12 H 2.786656 3.002273 2.172266 3.070877 2.531803 13 H 2.796039 2.516768 2.167479 2.504800 3.068524 14 H 3.467562 3.710840 2.160570 2.500984 2.486300 15 C 2.585663 3.456296 2.995158 3.024083 2.767142 16 H 2.844278 3.850877 3.244565 3.575205 2.743194 17 H 2.842668 3.709764 2.684826 2.461178 2.361510 18 H 3.512130 4.244337 4.023918 3.903893 3.832437 19 O 2.407862 2.425530 3.164223 2.813381 3.740109 20 O 3.001241 3.130297 3.126312 2.371008 3.640629 21 O 1.423942 1.943723 2.443234 3.357943 2.706849 22 O 2.321839 3.203138 2.847923 3.793566 2.516585 23 H 2.840658 3.624199 3.027647 4.072750 2.644224 11 12 13 14 15 11 C 0.000000 12 H 1.090111 0.000000 13 H 1.091059 1.761022 0.000000 14 H 1.089309 1.764001 1.762548 0.000000 15 C 4.496104 4.875013 5.022852 5.067511 0.000000 16 H 4.630724 4.788644 5.310110 5.195954 1.087616 17 H 4.183604 4.728896 4.767255 4.550008 1.086183 18 H 5.534147 5.944968 5.988150 6.096396 1.089536 19 O 4.381566 4.994218 4.347261 5.115624 2.452145 20 O 4.345964 5.165325 4.353996 4.833937 2.711704 21 O 2.974361 2.674795 3.361622 3.961261 3.320866 22 O 3.550352 3.160472 4.266073 4.300364 3.101496 23 H 3.340459 2.715969 4.138470 3.989321 3.915576 16 17 18 19 20 16 H 0.000000 17 H 1.769637 0.000000 18 H 1.773531 1.766778 0.000000 19 O 3.390637 2.723592 2.686907 0.000000 20 O 3.749163 2.457917 2.946544 1.301923 0.000000 21 O 3.118662 3.787798 4.232918 3.621093 4.378338 22 O 2.458377 3.558117 4.023389 4.324768 4.925477 23 H 3.268481 4.199925 4.890804 5.064725 5.566163 21 22 23 21 O 0.000000 22 O 1.439391 0.000000 23 H 1.860200 0.961985 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.347714 -1.419009 -1.854527 2 6 0 1.485200 -1.529461 -0.779571 3 1 0 0.941710 -2.412842 -0.453527 4 1 0 2.545408 -1.664855 -0.571126 5 6 0 0.972572 -0.311829 -0.038123 6 6 0 -0.469681 0.038507 -0.473682 7 1 0 -0.399077 0.397115 -1.505322 8 6 0 -1.176541 1.073065 0.381121 9 1 0 -0.499615 1.915616 0.521307 10 1 0 -1.360498 0.648975 1.368455 11 6 0 -2.481861 1.544313 -0.243530 12 1 0 -3.171968 0.714921 -0.399101 13 1 0 -2.305019 2.014379 -1.212124 14 1 0 -2.971527 2.275473 0.398519 15 6 0 1.194936 -0.409131 1.453575 16 1 0 0.588106 -1.221756 1.846392 17 1 0 0.921797 0.512457 1.959406 18 1 0 2.244903 -0.618345 1.655787 19 8 0 1.817841 0.779737 -0.598643 20 8 0 1.836909 1.864049 0.121711 21 8 0 -1.256354 -1.132590 -0.666788 22 8 0 -1.473352 -1.749644 0.615399 23 1 0 -2.430035 -1.667337 0.673683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6181382 1.1376857 0.8406229 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 619.1680199888 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 = 619.1513873166 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005261 0.001641 -0.003552 Ang= 0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180336029 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0058 = 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 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 0.000010998 -0.000183640 -0.000030577 2 6 -0.000119992 -0.000916481 0.000242333 3 1 0.000373320 -0.000162117 -0.000225200 4 1 0.000020897 -0.000211959 -0.000117429 5 6 0.002766409 0.002193683 -0.002621433 6 6 -0.001430445 -0.001846685 -0.001913350 7 1 0.000368904 0.000872470 0.000326687 8 6 -0.000576674 0.001261146 -0.000418789 9 1 -0.000472588 -0.000102655 0.000186180 10 1 0.000251220 0.000519542 -0.000011116 11 6 -0.000206080 0.000655760 0.000618286 12 1 -0.000252464 0.000099332 -0.000223075 13 1 -0.000209783 -0.000128200 -0.000002625 14 1 -0.000342847 0.000002154 -0.000279243 15 6 0.000465339 -0.000432644 0.001139772 16 1 0.000412968 0.000233520 0.000094853 17 1 0.000326767 -0.000524143 0.000255124 18 1 -0.000002783 0.000013496 0.000241923 19 8 -0.001374071 0.002501647 0.004978754 20 8 0.001201442 -0.002308230 -0.003577908 21 8 0.001672731 -0.001314578 0.005941539 22 8 -0.003177255 0.000948130 -0.006969092 23 1 0.000293988 -0.001169548 0.002364386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969092 RMS 0.001685403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008080449 RMS 0.001295697 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= -2.06D-03 DEPred=-2.23D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8499D-01 Trust test= 9.25D-01 RLast= 1.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00285 0.00316 0.00364 0.00408 Eigenvalues --- 0.00448 0.00458 0.01201 0.03477 0.03556 Eigenvalues --- 0.03581 0.04570 0.04831 0.05443 0.05525 Eigenvalues --- 0.05630 0.05649 0.05778 0.05885 0.06007 Eigenvalues --- 0.07397 0.07927 0.08277 0.12151 0.15675 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16201 0.16516 Eigenvalues --- 0.16741 0.18199 0.20740 0.21908 0.23432 Eigenvalues --- 0.25030 0.27019 0.29144 0.29529 0.29897 Eigenvalues --- 0.30558 0.32646 0.33765 0.34003 0.34127 Eigenvalues --- 0.34145 0.34177 0.34184 0.34220 0.34248 Eigenvalues --- 0.34397 0.34497 0.34621 0.35043 0.36614 Eigenvalues --- 0.42595 0.52608 0.58876 RFO step: Lambda=-9.12041837D-04 EMin= 2.28115014D-03 Quartic linear search produced a step of -0.05518. Iteration 1 RMS(Cart)= 0.04580415 RMS(Int)= 0.00086392 Iteration 2 RMS(Cart)= 0.00102966 RMS(Int)= 0.00002731 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 0.00001 0.00060 -0.00270 -0.00210 2.05643 R2 2.05455 -0.00012 0.00056 -0.00287 -0.00231 2.05224 R3 2.05783 0.00003 0.00062 -0.00272 -0.00211 2.05572 R4 2.86289 0.00134 0.00126 -0.00148 -0.00023 2.86267 R5 2.92300 0.00386 0.00162 0.00620 0.00783 2.93082 R6 2.85597 0.00194 0.00125 0.00039 0.00164 2.85761 R7 2.81574 -0.00047 0.00171 -0.00915 -0.00744 2.80830 R8 2.06825 0.00001 0.00052 -0.00234 -0.00181 2.06643 R9 2.86631 0.00232 0.00141 0.00098 0.00239 2.86871 R10 2.69086 0.00174 0.00137 -0.00213 -0.00076 2.69010 R11 2.05952 -0.00035 0.00058 -0.00360 -0.00302 2.05650 R12 2.06017 -0.00026 0.00057 -0.00330 -0.00273 2.05744 R13 2.87594 0.00102 0.00126 -0.00244 -0.00118 2.87476 R14 2.06001 0.00012 0.00061 -0.00245 -0.00183 2.05818 R15 2.06180 -0.00009 0.00065 -0.00322 -0.00256 2.05924 R16 2.05850 -0.00001 0.00069 -0.00316 -0.00247 2.05603 R17 2.05530 -0.00037 0.00056 -0.00357 -0.00301 2.05229 R18 2.05259 -0.00040 0.00053 -0.00347 -0.00295 2.04964 R19 2.05892 0.00004 0.00061 -0.00268 -0.00207 2.05686 R20 2.46028 -0.00390 0.00189 -0.01448 -0.01259 2.44769 R21 2.72005 -0.00354 0.00264 -0.02112 -0.01848 2.70158 R22 1.81789 -0.00025 0.00124 -0.00605 -0.00481 1.81307 A1 1.89149 -0.00030 -0.00019 -0.00060 -0.00079 1.89070 A2 1.90115 -0.00019 -0.00027 -0.00001 -0.00028 1.90087 A3 1.93773 0.00011 0.00023 -0.00033 -0.00010 1.93763 A4 1.90526 -0.00039 -0.00017 -0.00161 -0.00177 1.90349 A5 1.91466 0.00054 0.00022 0.00222 0.00244 1.91710 A6 1.91313 0.00020 0.00017 0.00027 0.00044 1.91357 A7 1.93878 -0.00047 0.00003 -0.00440 -0.00435 1.93443 A8 1.96224 -0.00078 -0.00007 -0.00727 -0.00733 1.95492 A9 1.78517 0.00019 -0.00037 -0.00063 -0.00099 1.78418 A10 2.01496 0.00116 0.00044 0.00648 0.00688 2.02184 A11 1.83081 0.00002 -0.00008 0.00487 0.00477 1.83558 A12 1.91240 -0.00017 -0.00006 0.00118 0.00108 1.91348 A13 1.85405 -0.00078 -0.00027 -0.01117 -0.01140 1.84265 A14 2.01565 0.00141 0.00077 0.00752 0.00816 2.02381 A15 1.94662 0.00025 -0.00010 0.01060 0.01038 1.95700 A16 1.91536 -0.00075 -0.00040 -0.01226 -0.01265 1.90271 A17 1.74902 0.00011 -0.00064 -0.00215 -0.00273 1.74629 A18 1.96051 -0.00051 0.00036 0.00407 0.00426 1.96477 A19 1.88634 0.00002 0.00002 0.00134 0.00136 1.88770 A20 1.90043 -0.00003 0.00019 0.00071 0.00090 1.90133 A21 1.96016 0.00057 0.00046 0.00138 0.00184 1.96200 A22 1.86403 -0.00010 -0.00019 -0.00299 -0.00318 1.86085 A23 1.92425 -0.00030 -0.00042 -0.00025 -0.00066 1.92359 A24 1.92565 -0.00020 -0.00009 -0.00037 -0.00047 1.92518 A25 1.94546 0.00029 0.00030 0.00002 0.00032 1.94579 A26 1.93774 0.00007 0.00021 -0.00087 -0.00066 1.93708 A27 1.92994 0.00056 0.00001 0.00380 0.00381 1.93375 A28 1.87938 -0.00031 -0.00015 -0.00222 -0.00238 1.87700 A29 1.88623 -0.00038 -0.00018 -0.00082 -0.00101 1.88521 A30 1.88276 -0.00027 -0.00022 -0.00006 -0.00028 1.88248 A31 1.89916 0.00023 0.00024 0.00038 0.00061 1.89977 A32 1.94768 0.00068 0.00032 0.00292 0.00324 1.95093 A33 1.91488 0.00012 0.00008 -0.00014 -0.00006 1.91482 A34 1.90227 -0.00035 -0.00017 -0.00030 -0.00047 1.90180 A35 1.90411 -0.00028 -0.00022 -0.00151 -0.00173 1.90239 A36 1.89529 -0.00043 -0.00027 -0.00145 -0.00172 1.89357 A37 1.99358 0.00514 0.00080 0.01562 0.01642 2.01000 A38 1.89131 0.00808 0.00069 0.02713 0.02782 1.91914 A39 1.73880 0.00480 0.00026 0.02688 0.02714 1.76594 D1 0.89089 -0.00021 -0.00009 -0.00542 -0.00552 0.88537 D2 -3.10419 0.00031 0.00049 -0.00665 -0.00614 -3.11034 D3 -1.05454 -0.00014 0.00018 -0.00896 -0.00878 -1.06332 D4 -1.19927 -0.00025 -0.00013 -0.00590 -0.00605 -1.20532 D5 1.08883 0.00027 0.00044 -0.00713 -0.00667 1.08216 D6 3.13848 -0.00018 0.00013 -0.00944 -0.00931 3.12917 D7 2.99210 -0.00023 -0.00017 -0.00546 -0.00565 2.98645 D8 -1.00299 0.00029 0.00040 -0.00669 -0.00627 -1.00926 D9 1.04666 -0.00016 0.00009 -0.00900 -0.00891 1.03776 D10 -1.20513 -0.00051 0.00156 -0.06859 -0.06702 -1.27215 D11 2.95042 0.00012 0.00178 -0.04941 -0.04760 2.90282 D12 0.68439 -0.00068 0.00064 -0.07217 -0.07159 0.61280 D13 2.81755 -0.00001 0.00124 -0.05992 -0.05866 2.75889 D14 0.68992 0.00062 0.00146 -0.04074 -0.03923 0.65068 D15 -1.57612 -0.00017 0.00031 -0.06350 -0.06322 -1.63934 D16 0.71099 -0.00049 0.00111 -0.06870 -0.06759 0.64339 D17 -1.41665 0.00014 0.00133 -0.04953 -0.04817 -1.46482 D18 2.60050 -0.00065 0.00019 -0.07229 -0.07216 2.52834 D19 -1.14927 0.00012 -0.00037 0.00566 0.00530 -1.14397 D20 3.03419 -0.00003 -0.00052 0.00395 0.00344 3.03763 D21 0.93277 -0.00001 -0.00045 0.00397 0.00353 0.93630 D22 1.09975 -0.00023 0.00001 -0.00160 -0.00159 1.09816 D23 -0.99998 -0.00038 -0.00014 -0.00331 -0.00345 -1.00343 D24 -3.10140 -0.00036 -0.00006 -0.00329 -0.00336 -3.10476 D25 -3.12179 0.00043 0.00015 0.00980 0.00995 -3.11184 D26 1.06167 0.00028 0.00000 0.00809 0.00809 1.06976 D27 -1.03975 0.00030 0.00007 0.00811 0.00818 -1.03157 D28 -2.82916 0.00014 0.00080 -0.00504 -0.00423 -2.83340 D29 1.42887 0.00057 0.00094 -0.00176 -0.00083 1.42804 D30 -0.74419 -0.00073 0.00050 -0.01322 -0.01271 -0.75691 D31 0.83835 -0.00055 -0.00094 0.00539 0.00445 0.84280 D32 -1.18032 -0.00044 -0.00082 0.00783 0.00700 -1.17332 D33 2.96483 -0.00055 -0.00115 0.00688 0.00573 2.97056 D34 -1.25609 0.00006 -0.00081 0.02408 0.02326 -1.23283 D35 3.00843 0.00017 -0.00070 0.02652 0.02582 3.03424 D36 0.87039 0.00006 -0.00102 0.02557 0.02454 0.89494 D37 3.09763 0.00063 0.00000 0.03152 0.03153 3.12916 D38 1.07897 0.00075 0.00012 0.03395 0.03408 1.11305 D39 -1.05907 0.00064 -0.00021 0.03301 0.03281 -1.02626 D40 1.19623 0.00091 0.00020 0.01931 0.01954 1.21577 D41 -3.13028 0.00017 -0.00045 0.00935 0.00890 -3.12138 D42 -1.09827 -0.00084 -0.00112 -0.00434 -0.00548 -1.10376 D43 1.02997 -0.00008 0.00017 -0.00153 -0.00136 1.02862 D44 -1.06531 0.00008 0.00002 0.00186 0.00188 -1.06343 D45 3.12864 0.00001 0.00015 0.00001 0.00016 3.12880 D46 3.13471 0.00013 0.00022 0.00093 0.00115 3.13586 D47 1.03943 0.00029 0.00006 0.00432 0.00438 1.04382 D48 -1.04980 0.00021 0.00020 0.00247 0.00266 -1.04714 D49 -1.09374 -0.00029 -0.00032 -0.00312 -0.00345 -1.09718 D50 3.09417 -0.00013 -0.00048 0.00027 -0.00021 3.09396 D51 1.00494 -0.00021 -0.00035 -0.00159 -0.00193 1.00300 D52 2.03407 -0.00014 0.00761 -0.07101 -0.06339 1.97068 Item Value Threshold Converged? Maximum Force 0.008080 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.201687 0.001800 NO RMS Displacement 0.045701 0.001200 NO Predicted change in Energy=-4.782788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.306041 -1.446379 -1.851333 2 6 0 1.459619 -1.546019 -0.778626 3 1 0 0.909451 -2.416729 -0.434283 4 1 0 2.519723 -1.696847 -0.586729 5 6 0 0.979883 -0.311085 -0.044059 6 6 0 -0.464566 0.058465 -0.471106 7 1 0 -0.376621 0.466593 -1.481779 8 6 0 -1.180137 1.067198 0.409180 9 1 0 -0.509465 1.907859 0.575859 10 1 0 -1.364384 0.617890 1.383630 11 6 0 -2.485555 1.549961 -0.204864 12 1 0 -3.170990 0.723160 -0.385986 13 1 0 -2.308350 2.044867 -1.159391 14 1 0 -2.982004 2.260783 0.452418 15 6 0 1.222594 -0.407629 1.445395 16 1 0 0.610334 -1.208444 1.849479 17 1 0 0.974032 0.517307 1.954433 18 1 0 2.270660 -0.633895 1.632658 19 8 0 1.840742 0.753342 -0.622315 20 8 0 1.899397 1.848893 0.066182 21 8 0 -1.256709 -1.094142 -0.736566 22 8 0 -1.527983 -1.791010 0.481866 23 1 0 -2.475311 -1.662399 0.562795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088216 0.000000 3 H 1.762638 1.085998 0.000000 4 H 1.770588 1.087839 1.770437 0.000000 5 C 2.159053 1.514859 2.142656 2.141480 0.000000 6 C 2.702708 2.524168 2.831230 3.464170 1.550926 7 H 2.574370 2.813683 3.326375 3.724298 2.124129 8 C 4.196316 3.899756 4.149162 4.724483 2.602071 9 H 4.520866 4.200142 4.662163 4.849896 2.743386 10 H 4.675186 4.163274 4.205240 4.932202 2.897737 11 C 5.105401 5.047642 5.226215 5.978327 3.936828 12 H 5.186323 5.171642 5.148906 6.187160 4.291425 13 H 5.072613 5.218911 5.548500 6.135035 4.196063 14 H 6.118632 5.977895 6.148884 6.856505 4.749479 15 C 3.457510 2.509657 2.769066 2.733890 1.512184 16 H 3.773146 2.782477 2.600960 3.133595 2.127747 17 H 4.295363 3.458716 3.784006 3.707984 2.163385 18 H 3.705241 2.702600 3.050185 2.473374 2.140488 19 O 2.575882 2.335969 3.309382 2.542776 1.486090 20 O 3.858465 3.525980 4.407492 3.658328 2.350140 21 O 2.816818 2.753979 2.555946 3.827159 2.468824 22 O 3.687042 3.251865 2.678047 4.187444 2.959083 23 H 4.491470 4.158922 3.608295 5.125716 3.759347 6 7 8 9 10 6 C 0.000000 7 H 1.093510 0.000000 8 C 1.518054 2.140582 0.000000 9 H 2.125655 2.515705 1.088252 0.000000 10 H 2.136042 3.034657 1.088750 1.745681 0.000000 11 C 2.525835 2.692917 1.521259 2.154658 2.156176 12 H 2.788153 3.012489 2.171209 3.067959 2.531096 13 H 2.796259 2.515245 2.165437 2.503168 3.065010 14 H 3.469956 3.707865 2.161769 2.500649 2.486553 15 C 2.595521 3.448202 3.003659 3.019537 2.783516 16 H 2.854047 3.857086 3.234005 3.547872 2.729839 17 H 2.857156 3.692477 2.707512 2.456595 2.409174 18 H 3.519467 4.233071 4.037154 3.912343 3.852600 19 O 2.412502 2.395329 3.207522 2.879584 3.783517 20 O 3.013741 3.080129 3.195657 2.462897 3.728713 21 O 1.423538 1.940565 2.447445 3.360482 2.727248 22 O 2.336572 3.205980 2.880213 3.837687 2.577352 23 H 2.841376 3.621794 3.025189 4.075716 2.666017 11 12 13 14 15 11 C 0.000000 12 H 1.089140 0.000000 13 H 1.089704 1.757615 0.000000 14 H 1.088003 1.761511 1.760215 0.000000 15 C 4.506205 4.892466 5.026649 5.077900 0.000000 16 H 4.627489 4.798626 5.306227 5.185770 1.086025 17 H 4.206861 4.764571 4.775286 4.576677 1.084625 18 H 5.546828 5.960543 5.994884 6.112496 1.088442 19 O 4.418791 5.017392 4.378522 5.165880 2.450588 20 O 4.403479 5.213497 4.386977 4.913950 2.729868 21 O 2.963790 2.662699 3.337380 3.955484 3.373306 22 O 3.542686 3.126290 4.244601 4.304889 3.226113 23 H 3.302826 2.659896 4.091163 3.957307 4.003490 16 17 18 19 20 16 H 0.000000 17 H 1.766779 0.000000 18 H 1.770254 1.763534 0.000000 19 O 3.387075 2.728832 2.682193 0.000000 20 O 3.766847 2.488957 2.959040 1.295260 0.000000 21 O 3.191637 3.848954 4.274035 3.608387 4.389403 22 O 2.604256 3.709024 4.134359 4.363629 5.016833 23 H 3.373846 4.311118 4.972592 5.086119 5.631506 21 22 23 21 O 0.000000 22 O 1.429612 0.000000 23 H 1.869825 0.959438 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.275196 -1.510739 -1.792748 2 6 0 1.429645 -1.584805 -0.718097 3 1 0 0.866200 -2.437126 -0.350035 4 1 0 2.487603 -1.747841 -0.524351 5 6 0 0.971774 -0.323433 -0.015179 6 6 0 -0.467472 0.058347 -0.448982 7 1 0 -0.375269 0.438435 -1.470156 8 6 0 -1.164483 1.101280 0.405976 9 1 0 -0.479843 1.934956 0.549314 10 1 0 -1.353730 0.680657 1.392200 11 6 0 -2.463314 1.589066 -0.217989 12 1 0 -3.162524 0.769107 -0.376100 13 1 0 -2.280321 2.055901 -1.185477 14 1 0 -2.946600 2.324827 0.421418 15 6 0 1.216370 -0.384968 1.475823 16 1 0 0.592118 -1.164853 1.901897 17 1 0 0.984072 0.556887 1.960958 18 1 0 2.261054 -0.623332 1.666934 19 8 0 1.848469 0.711332 -0.622739 20 8 0 1.926541 1.823398 0.036741 21 8 0 -1.278870 -1.087726 -0.682673 22 8 0 -1.558586 -1.747996 0.554095 23 1 0 -2.503505 -1.601875 0.633445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6259108 1.1187756 0.8286875 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 617.6935789522 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 = 617.6769164096 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.46D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.004818 -0.001285 0.012641 Ang= 1.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180560125 A.U. after 17 cycles NFock= 17 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000051602 -0.000182613 -0.000658032 2 6 0.000059242 -0.000515420 -0.000348767 3 1 -0.000245968 -0.000634853 0.000092223 4 1 0.000797794 -0.000104419 0.000096620 5 6 0.000528558 0.000225148 -0.000518266 6 6 -0.000698366 -0.000262447 -0.001257841 7 1 0.000043977 0.000226360 -0.000629811 8 6 -0.000087798 -0.000690742 0.000270479 9 1 0.000828832 0.000786481 0.000074096 10 1 -0.000069303 -0.000276397 0.001302150 11 6 0.000057827 0.000092574 0.000202262 12 1 -0.000625390 -0.000403130 -0.000266023 13 1 -0.000028822 0.000307635 -0.000784598 14 1 -0.000392527 0.000526121 0.000453945 15 6 -0.000214559 0.000587956 -0.000227737 16 1 -0.000899691 -0.000992580 0.000470287 17 1 -0.000133144 0.000794195 0.000616450 18 1 0.000604169 -0.000285077 0.000308823 19 8 0.000285528 -0.001452907 -0.000852762 20 8 -0.000769919 0.001450591 0.001314735 21 8 -0.000089309 -0.000479057 0.000350867 22 8 0.003502851 0.000742815 -0.000496096 23 1 -0.002402378 0.000539767 0.000486995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502851 RMS 0.000779725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004113637 RMS 0.000751102 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-04 DEPred=-4.78D-04 R= 4.69D-01 Trust test= 4.69D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00307 0.00316 0.00362 0.00403 Eigenvalues --- 0.00417 0.00461 0.01219 0.03528 0.03565 Eigenvalues --- 0.03710 0.04561 0.04818 0.05435 0.05503 Eigenvalues --- 0.05608 0.05643 0.05764 0.05878 0.06206 Eigenvalues --- 0.07398 0.07913 0.08300 0.12162 0.14549 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16067 0.16609 Eigenvalues --- 0.16835 0.18590 0.20933 0.21919 0.25004 Eigenvalues --- 0.25925 0.26764 0.29145 0.29462 0.29926 Eigenvalues --- 0.30674 0.32800 0.33759 0.34000 0.34118 Eigenvalues --- 0.34144 0.34182 0.34184 0.34223 0.34248 Eigenvalues --- 0.34374 0.34509 0.34627 0.36375 0.36702 Eigenvalues --- 0.43533 0.53817 0.59027 RFO step: Lambda=-2.99147597D-04 EMin= 2.65301906D-03 Quartic linear search produced a step of -0.33892. Iteration 1 RMS(Cart)= 0.05484177 RMS(Int)= 0.00126922 Iteration 2 RMS(Cart)= 0.00145315 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05643 0.00064 0.00071 -0.00040 0.00031 2.05674 R2 2.05224 0.00066 0.00078 -0.00051 0.00028 2.05252 R3 2.05572 0.00081 0.00071 -0.00010 0.00062 2.05633 R4 2.86267 0.00174 0.00008 0.00327 0.00335 2.86602 R5 2.93082 0.00031 -0.00265 0.00572 0.00307 2.93389 R6 2.85761 0.00104 -0.00056 0.00302 0.00247 2.86008 R7 2.80830 -0.00046 0.00252 -0.00646 -0.00394 2.80437 R8 2.06643 0.00067 0.00061 -0.00011 0.00050 2.06694 R9 2.86871 0.00110 -0.00081 0.00368 0.00287 2.87157 R10 2.69010 -0.00128 0.00026 -0.00289 -0.00263 2.68746 R11 2.05650 0.00113 0.00102 -0.00012 0.00090 2.05740 R12 2.05744 0.00129 0.00092 0.00039 0.00131 2.05875 R13 2.87476 0.00118 0.00040 0.00146 0.00185 2.87662 R14 2.05818 0.00075 0.00062 -0.00002 0.00060 2.05878 R15 2.05924 0.00082 0.00087 -0.00038 0.00048 2.05973 R16 2.05603 0.00080 0.00084 -0.00038 0.00045 2.05648 R17 2.05229 0.00141 0.00102 0.00040 0.00142 2.05371 R18 2.04964 0.00100 0.00100 -0.00032 0.00067 2.05032 R19 2.05686 0.00069 0.00070 -0.00028 0.00042 2.05728 R20 2.44769 0.00189 0.00427 -0.00719 -0.00292 2.44476 R21 2.70158 -0.00084 0.00626 -0.01483 -0.00856 2.69301 R22 1.81307 0.00248 0.00163 -0.00061 0.00102 1.81409 A1 1.89070 -0.00024 0.00027 -0.00131 -0.00104 1.88965 A2 1.90087 -0.00013 0.00010 -0.00067 -0.00057 1.90030 A3 1.93763 0.00030 0.00003 0.00113 0.00116 1.93879 A4 1.90349 -0.00008 0.00060 -0.00161 -0.00100 1.90249 A5 1.91710 0.00020 -0.00083 0.00245 0.00163 1.91872 A6 1.91357 -0.00007 -0.00015 -0.00009 -0.00023 1.91334 A7 1.93443 0.00086 0.00147 0.00120 0.00266 1.93709 A8 1.95492 0.00011 0.00248 -0.00369 -0.00121 1.95371 A9 1.78418 0.00015 0.00033 0.00399 0.00432 1.78851 A10 2.02184 -0.00111 -0.00233 -0.00219 -0.00451 2.01734 A11 1.83558 -0.00007 -0.00162 0.00182 0.00020 1.83578 A12 1.91348 0.00018 -0.00037 0.00002 -0.00033 1.91315 A13 1.84265 0.00075 0.00386 -0.00069 0.00317 1.84582 A14 2.02381 -0.00108 -0.00277 -0.00142 -0.00416 2.01965 A15 1.95700 -0.00033 -0.00352 0.00155 -0.00194 1.95506 A16 1.90271 0.00013 0.00429 -0.00476 -0.00047 1.90224 A17 1.74629 0.00030 0.00093 0.00601 0.00692 1.75321 A18 1.96477 0.00050 -0.00144 -0.00002 -0.00143 1.96334 A19 1.88770 -0.00037 -0.00046 -0.00168 -0.00214 1.88556 A20 1.90133 0.00003 -0.00030 0.00225 0.00194 1.90327 A21 1.96200 0.00048 -0.00062 0.00285 0.00223 1.96423 A22 1.86085 0.00001 0.00108 -0.00322 -0.00214 1.85871 A23 1.92359 -0.00006 0.00022 -0.00123 -0.00100 1.92259 A24 1.92518 -0.00012 0.00016 0.00068 0.00084 1.92602 A25 1.94579 0.00032 -0.00011 0.00145 0.00134 1.94712 A26 1.93708 0.00015 0.00022 0.00003 0.00025 1.93734 A27 1.93375 -0.00003 -0.00129 0.00255 0.00125 1.93500 A28 1.87700 -0.00026 0.00081 -0.00271 -0.00190 1.87510 A29 1.88521 -0.00014 0.00034 -0.00112 -0.00078 1.88444 A30 1.88248 -0.00007 0.00010 -0.00043 -0.00033 1.88215 A31 1.89977 -0.00022 -0.00021 -0.00081 -0.00102 1.89876 A32 1.95093 0.00024 -0.00110 0.00323 0.00213 1.95305 A33 1.91482 0.00028 0.00002 0.00121 0.00123 1.91605 A34 1.90180 -0.00006 0.00016 -0.00082 -0.00066 1.90114 A35 1.90239 -0.00007 0.00059 -0.00164 -0.00106 1.90133 A36 1.89357 -0.00018 0.00058 -0.00129 -0.00071 1.89286 A37 2.01000 -0.00195 -0.00557 0.00613 0.00056 2.01056 A38 1.91914 -0.00411 -0.00943 0.00849 -0.00094 1.91820 A39 1.76594 0.00024 -0.00920 0.01950 0.01030 1.77624 D1 0.88537 0.00033 0.00187 -0.00378 -0.00190 0.88347 D2 -3.11034 -0.00035 0.00208 -0.00891 -0.00683 -3.11717 D3 -1.06332 0.00000 0.00298 -0.00829 -0.00532 -1.06864 D4 -1.20532 0.00030 0.00205 -0.00446 -0.00240 -1.20772 D5 1.08216 -0.00038 0.00226 -0.00959 -0.00733 1.07482 D6 3.12917 -0.00003 0.00316 -0.00897 -0.00582 3.12335 D7 2.98645 0.00032 0.00191 -0.00395 -0.00203 2.98442 D8 -1.00926 -0.00036 0.00213 -0.00908 -0.00696 -1.01622 D9 1.03776 -0.00001 0.00302 -0.00846 -0.00544 1.03231 D10 -1.27215 -0.00005 0.02271 0.03607 0.05878 -1.21337 D11 2.90282 -0.00009 0.01613 0.04349 0.05962 2.96244 D12 0.61280 0.00055 0.02426 0.04335 0.06763 0.68043 D13 2.75889 -0.00003 0.01988 0.04212 0.06199 2.82088 D14 0.65068 -0.00007 0.01330 0.04954 0.06283 0.71351 D15 -1.63934 0.00057 0.02143 0.04940 0.07083 -1.56850 D16 0.64339 0.00046 0.02291 0.04209 0.06500 0.70839 D17 -1.46482 0.00042 0.01633 0.04952 0.06584 -1.39898 D18 2.52834 0.00106 0.02446 0.04937 0.07385 2.60219 D19 -1.14397 -0.00006 -0.00180 -0.00332 -0.00512 -1.14909 D20 3.03763 0.00001 -0.00116 -0.00379 -0.00496 3.03267 D21 0.93630 -0.00011 -0.00120 -0.00509 -0.00629 0.93001 D22 1.09816 0.00028 0.00054 -0.00704 -0.00649 1.09167 D23 -1.00343 0.00034 0.00117 -0.00751 -0.00633 -1.00976 D24 -3.10476 0.00022 0.00114 -0.00880 -0.00766 -3.11242 D25 -3.11184 -0.00042 -0.00337 -0.00613 -0.00950 -3.12134 D26 1.06976 -0.00035 -0.00274 -0.00660 -0.00934 1.06042 D27 -1.03157 -0.00047 -0.00277 -0.00790 -0.01067 -1.04224 D28 -2.83340 -0.00011 0.00143 -0.07047 -0.06903 -2.90243 D29 1.42804 -0.00109 0.00028 -0.07409 -0.07381 1.35423 D30 -0.75691 0.00018 0.00431 -0.07260 -0.06829 -0.82519 D31 0.84280 0.00043 -0.00151 0.01269 0.01119 0.85399 D32 -1.17332 0.00060 -0.00237 0.01621 0.01384 -1.15948 D33 2.97056 0.00041 -0.00194 0.01183 0.00988 2.98045 D34 -1.23283 0.00009 -0.00788 0.01808 0.01019 -1.22263 D35 3.03424 0.00026 -0.00875 0.02159 0.01284 3.04709 D36 0.89494 0.00007 -0.00832 0.01721 0.00889 0.90383 D37 3.12916 -0.00061 -0.01069 0.01358 0.00289 3.13205 D38 1.11305 -0.00044 -0.01155 0.01709 0.00554 1.11859 D39 -1.02626 -0.00063 -0.01112 0.01271 0.00159 -1.02467 D40 1.21577 -0.00107 -0.00662 -0.01198 -0.01861 1.19716 D41 -3.12138 -0.00018 -0.00302 -0.00917 -0.01219 -3.13357 D42 -1.10376 0.00032 0.00186 -0.01138 -0.00952 -1.11327 D43 1.02862 0.00016 0.00046 0.00336 0.00382 1.03244 D44 -1.06343 0.00017 -0.00064 0.00580 0.00517 -1.05826 D45 3.12880 0.00018 -0.00005 0.00464 0.00459 3.13339 D46 3.13586 -0.00003 -0.00039 0.00229 0.00190 3.13776 D47 1.04382 -0.00001 -0.00149 0.00473 0.00324 1.04706 D48 -1.04714 -0.00001 -0.00090 0.00356 0.00266 -1.04448 D49 -1.09718 -0.00013 0.00117 -0.00199 -0.00082 -1.09801 D50 3.09396 -0.00011 0.00007 0.00045 0.00052 3.09448 D51 1.00300 -0.00011 0.00066 -0.00072 -0.00006 1.00294 D52 1.97068 -0.00058 0.02149 -0.11634 -0.09486 1.87582 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.242561 0.001800 NO RMS Displacement 0.054761 0.001200 NO Predicted change in Energy=-2.213326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.341395 -1.403565 -1.878810 2 6 0 1.484898 -1.529098 -0.807261 3 1 0 0.945070 -2.417741 -0.493238 4 1 0 2.545391 -1.669854 -0.608146 5 6 0 0.979303 -0.320137 -0.043748 6 6 0 -0.466390 0.045641 -0.475706 7 1 0 -0.383512 0.427562 -1.497279 8 6 0 -1.169133 1.082673 0.384416 9 1 0 -0.493543 1.926462 0.514543 10 1 0 -1.338382 0.666004 1.376702 11 6 0 -2.483260 1.551868 -0.223976 12 1 0 -3.176150 0.723556 -0.367915 13 1 0 -2.320029 2.014048 -1.197505 14 1 0 -2.966731 2.286514 0.416979 15 6 0 1.200482 -0.459716 1.446973 16 1 0 0.586225 -1.276297 1.817065 17 1 0 0.939182 0.447530 1.981586 18 1 0 2.246682 -0.686920 1.644546 19 8 0 1.831597 0.773062 -0.573641 20 8 0 1.801283 1.873645 0.105690 21 8 0 -1.265382 -1.109965 -0.696341 22 8 0 -1.511230 -1.773262 0.540773 23 1 0 -2.437369 -1.570268 0.691153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088379 0.000000 3 H 1.762225 1.086145 0.000000 4 H 1.770622 1.088166 1.770189 0.000000 5 C 2.161569 1.516630 2.145497 2.143108 0.000000 6 C 2.708686 2.529280 2.839150 3.468614 1.552549 7 H 2.544385 2.792061 3.296813 3.710551 2.128162 8 C 4.195988 3.909645 4.182466 4.728559 2.601341 9 H 4.492684 4.195509 4.685864 4.840355 2.743751 10 H 4.697092 4.190355 4.268525 4.947681 2.891680 11 C 5.108918 5.057554 5.252022 5.984514 3.940334 12 H 5.216862 5.195464 5.183426 6.206622 4.296763 13 H 5.054728 5.213794 5.549560 6.131133 4.202995 14 H 6.119418 5.989546 6.185523 6.862013 4.751640 15 C 3.459991 2.511183 2.768305 2.738015 1.513489 16 H 3.774384 2.785428 2.601762 3.142431 2.128703 17 H 4.300114 3.461579 3.786101 3.710786 2.166310 18 H 3.707716 2.702024 3.043034 2.475885 2.142688 19 O 2.584853 2.339812 3.312645 2.545295 1.484006 20 O 3.858735 3.537265 4.416764 3.690480 2.347480 21 O 2.877450 2.784244 2.576358 3.852693 2.467452 22 O 3.758793 3.294479 2.741886 4.217450 2.942107 23 H 4.572915 4.198943 3.682646 5.150339 3.711679 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 1.519570 2.141763 0.000000 9 H 2.125751 2.511222 1.088731 0.000000 10 H 2.139307 3.037828 1.089445 1.745229 0.000000 11 C 2.529793 2.700797 1.522240 2.155157 2.158164 12 H 2.795351 3.026863 2.173266 3.069543 2.534639 13 H 2.798499 2.521289 2.166678 2.504961 3.067148 14 H 3.474206 3.713907 2.163713 2.501163 2.489707 15 C 2.594329 3.459035 3.020442 3.071318 2.778132 16 H 2.848213 3.850767 3.270857 3.622172 2.769579 17 H 2.859271 3.721884 2.720174 2.528271 2.366624 18 H 3.520351 4.246299 4.048107 3.951646 3.841201 19 O 2.412359 2.424704 3.165141 2.814384 3.723448 20 O 2.970178 3.071481 3.086534 2.331561 3.596020 21 O 1.422144 1.945041 2.446418 3.358849 2.730734 22 O 2.330950 3.204532 2.880597 3.837229 2.584313 23 H 2.803120 3.605397 2.956451 4.004594 2.584311 11 12 13 14 15 11 C 0.000000 12 H 1.089457 0.000000 13 H 1.089960 1.756852 0.000000 14 H 1.088243 1.761463 1.760403 0.000000 15 C 4.517577 4.883530 5.050423 5.095914 0.000000 16 H 4.646085 4.788426 5.325440 5.222773 1.086777 17 H 4.218669 4.746820 4.814878 4.591951 1.084981 18 H 5.556608 5.953700 6.018914 6.126002 1.088664 19 O 4.398500 5.012216 4.377814 5.127945 2.449679 20 O 4.309237 5.130482 4.324724 4.795969 2.757640 21 O 2.965082 2.668464 3.335102 3.958553 3.331232 22 O 3.547699 3.135565 4.244935 4.314578 3.146424 23 H 3.253813 2.632309 4.053161 3.902584 3.877957 16 17 18 19 20 16 H 0.000000 17 H 1.767264 0.000000 18 H 1.770379 1.763555 0.000000 19 O 3.386193 2.726089 2.687786 0.000000 20 O 3.785143 2.509185 3.020422 1.293713 0.000000 21 O 3.126232 3.802260 4.241852 3.626586 4.353116 22 O 2.505038 3.607267 4.064524 4.347433 4.945904 23 H 3.239787 4.139785 4.861028 5.031399 5.492675 21 22 23 21 O 0.000000 22 O 1.425080 0.000000 23 H 1.873652 0.959976 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.361691 -1.407434 -1.851575 2 6 0 1.507732 -1.517866 -0.778706 3 1 0 0.979249 -2.409155 -0.453101 4 1 0 2.570072 -1.642998 -0.579007 5 6 0 0.987902 -0.305868 -0.029703 6 6 0 -0.462612 0.036592 -0.464603 7 1 0 -0.385421 0.406794 -1.490925 8 6 0 -1.177355 1.075445 0.383347 9 1 0 -0.512154 1.929084 0.502266 10 1 0 -1.340508 0.669067 1.380908 11 6 0 -2.497759 1.520745 -0.229398 12 1 0 -3.180464 0.682194 -0.362303 13 1 0 -2.341171 1.972785 -1.208761 14 1 0 -2.989703 2.257251 0.402916 15 6 0 1.212176 -0.424177 1.462394 16 1 0 0.608428 -1.243641 1.843251 17 1 0 0.940148 0.486333 1.985993 18 1 0 2.261293 -0.635941 1.661640 19 8 0 1.826092 0.791133 -0.574038 20 8 0 1.782771 1.899608 0.091620 21 8 0 -1.247427 -1.131468 -0.670023 22 8 0 -1.483889 -1.782344 0.575489 23 1 0 -2.412333 -1.588980 0.724340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6109081 1.1382986 0.8361903 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 618.7286001412 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 = 618.7119083447 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.006810 0.001371 -0.016902 Ang= -2.09 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) = -537.180609357 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000051186 0.000025356 -0.000633869 2 6 -0.000173474 0.000500877 -0.000124942 3 1 -0.000348798 -0.000364038 0.000315315 4 1 0.000598069 -0.000101205 0.000043936 5 6 -0.001042519 0.000718803 0.000001637 6 6 0.000351346 0.000577666 0.000060536 7 1 -0.000046705 -0.000057652 -0.000514773 8 6 -0.000224707 0.000084981 0.000273284 9 1 -0.000026372 -0.000023090 0.000251778 10 1 -0.000175054 -0.000171588 0.000884988 11 6 0.000105817 -0.000482851 -0.000008412 12 1 -0.000613631 -0.000380051 -0.000250685 13 1 0.000034304 0.000248775 -0.000612628 14 1 -0.000137198 0.000416237 0.000449135 15 6 0.000129431 -0.000070713 0.000082556 16 1 -0.000266074 -0.000198932 0.000325176 17 1 -0.000233396 0.000958579 0.000221321 18 1 0.000665977 -0.000142920 0.000044708 19 8 0.001096533 -0.003325460 -0.002900674 20 8 0.000388111 0.002478654 0.002601568 21 8 -0.000044487 -0.000539134 -0.001355321 22 8 0.002249340 -0.000788675 0.000793153 23 1 -0.002235329 0.000636378 0.000052213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003325460 RMS 0.000899079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465499 RMS 0.000620887 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.92D-05 DEPred=-2.21D-04 R= 2.22D-01 Trust test= 2.22D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00270 0.00300 0.00318 0.00379 0.00410 Eigenvalues --- 0.00460 0.00740 0.01289 0.03445 0.03546 Eigenvalues --- 0.03781 0.04638 0.04808 0.05422 0.05498 Eigenvalues --- 0.05592 0.05633 0.05756 0.05888 0.06625 Eigenvalues --- 0.07181 0.07996 0.08333 0.12142 0.13674 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16037 0.16052 0.16809 Eigenvalues --- 0.18077 0.18481 0.21479 0.22268 0.24160 Eigenvalues --- 0.25275 0.26746 0.29137 0.29474 0.29936 Eigenvalues --- 0.30390 0.32778 0.33757 0.33999 0.34109 Eigenvalues --- 0.34141 0.34179 0.34220 0.34248 0.34286 Eigenvalues --- 0.34373 0.34504 0.34674 0.35602 0.36648 Eigenvalues --- 0.43585 0.53793 0.60840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.93093267D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53607 0.46393 Iteration 1 RMS(Cart)= 0.02689255 RMS(Int)= 0.00039721 Iteration 2 RMS(Cart)= 0.00042701 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00063 -0.00014 0.00130 0.00115 2.05789 R2 2.05252 0.00056 -0.00013 0.00120 0.00107 2.05359 R3 2.05633 0.00060 -0.00029 0.00149 0.00121 2.05754 R4 2.86602 0.00016 -0.00155 0.00311 0.00156 2.86758 R5 2.93389 0.00059 -0.00142 0.00296 0.00154 2.93543 R6 2.86008 0.00066 -0.00114 0.00290 0.00175 2.86183 R7 2.80437 0.00034 0.00183 -0.00109 0.00073 2.80510 R8 2.06694 0.00046 -0.00023 0.00120 0.00097 2.06791 R9 2.87157 0.00083 -0.00133 0.00340 0.00207 2.87365 R10 2.68746 0.00066 0.00122 -0.00067 0.00055 2.68801 R11 2.05740 0.00000 -0.00042 0.00114 0.00072 2.05812 R12 2.05875 0.00090 -0.00061 0.00233 0.00172 2.06047 R13 2.87662 0.00064 -0.00086 0.00271 0.00185 2.87847 R14 2.05878 0.00071 -0.00028 0.00157 0.00129 2.06007 R15 2.05973 0.00066 -0.00022 0.00152 0.00129 2.06102 R16 2.05648 0.00061 -0.00021 0.00144 0.00123 2.05771 R17 2.05371 0.00041 -0.00066 0.00192 0.00126 2.05497 R18 2.05032 0.00097 -0.00031 0.00193 0.00162 2.05193 R19 2.05728 0.00068 -0.00019 0.00143 0.00123 2.05851 R20 2.44476 0.00347 0.00136 0.00176 0.00311 2.44788 R21 2.69301 0.00080 0.00397 -0.00265 0.00132 2.69433 R22 1.81409 0.00230 -0.00047 0.00319 0.00272 1.81681 A1 1.88965 0.00009 0.00048 -0.00060 -0.00011 1.88954 A2 1.90030 -0.00008 0.00027 -0.00054 -0.00027 1.90002 A3 1.93879 0.00012 -0.00054 0.00125 0.00071 1.93950 A4 1.90249 0.00007 0.00047 -0.00059 -0.00012 1.90236 A5 1.91872 -0.00031 -0.00075 0.00030 -0.00045 1.91827 A6 1.91334 0.00011 0.00011 0.00012 0.00023 1.91357 A7 1.93709 -0.00105 -0.00124 -0.00012 -0.00135 1.93574 A8 1.95371 0.00096 0.00056 0.00029 0.00085 1.95456 A9 1.78851 -0.00049 -0.00201 0.00095 -0.00105 1.78746 A10 2.01734 -0.00002 0.00209 -0.00302 -0.00093 2.01641 A11 1.83578 0.00137 -0.00009 0.00463 0.00454 1.84032 A12 1.91315 -0.00083 0.00015 -0.00203 -0.00188 1.91127 A13 1.84582 -0.00030 -0.00147 0.00375 0.00228 1.84810 A14 2.01965 0.00121 0.00193 -0.00128 0.00064 2.02029 A15 1.95506 -0.00076 0.00090 -0.00470 -0.00379 1.95127 A16 1.90224 0.00013 0.00022 0.00312 0.00333 1.90558 A17 1.75321 0.00009 -0.00321 0.00367 0.00046 1.75367 A18 1.96334 -0.00048 0.00066 -0.00291 -0.00225 1.96109 A19 1.88556 0.00018 0.00099 -0.00103 -0.00004 1.88552 A20 1.90327 0.00023 -0.00090 0.00181 0.00091 1.90418 A21 1.96423 -0.00043 -0.00103 0.00104 0.00000 1.96423 A22 1.85871 -0.00016 0.00099 -0.00191 -0.00092 1.85779 A23 1.92259 0.00017 0.00046 -0.00040 0.00006 1.92265 A24 1.92602 0.00003 -0.00039 0.00033 -0.00006 1.92596 A25 1.94712 0.00043 -0.00062 0.00210 0.00148 1.94860 A26 1.93734 0.00005 -0.00012 0.00038 0.00026 1.93760 A27 1.93500 -0.00031 -0.00058 -0.00016 -0.00074 1.93426 A28 1.87510 -0.00021 0.00088 -0.00156 -0.00067 1.87443 A29 1.88444 -0.00003 0.00036 -0.00052 -0.00016 1.88428 A30 1.88215 0.00007 0.00015 -0.00037 -0.00022 1.88193 A31 1.89876 0.00037 0.00047 0.00031 0.00078 1.89953 A32 1.95305 -0.00048 -0.00099 0.00015 -0.00084 1.95221 A33 1.91605 -0.00008 -0.00057 0.00075 0.00018 1.91623 A34 1.90114 0.00003 0.00031 -0.00044 -0.00014 1.90101 A35 1.90133 -0.00002 0.00049 -0.00037 0.00012 1.90145 A36 1.89286 0.00018 0.00033 -0.00041 -0.00008 1.89278 A37 2.01056 -0.00096 -0.00026 -0.00203 -0.00229 2.00827 A38 1.91820 -0.00063 0.00044 -0.00366 -0.00322 1.91497 A39 1.77624 -0.00062 -0.00478 0.00379 -0.00098 1.77525 D1 0.88347 0.00030 0.00088 -0.00193 -0.00105 0.88242 D2 -3.11717 0.00020 0.00317 -0.00594 -0.00277 -3.11993 D3 -1.06864 -0.00061 0.00247 -0.00764 -0.00517 -1.07381 D4 -1.20772 0.00031 0.00111 -0.00218 -0.00107 -1.20879 D5 1.07482 0.00021 0.00340 -0.00619 -0.00278 1.07204 D6 3.12335 -0.00059 0.00270 -0.00789 -0.00519 3.11817 D7 2.98442 0.00035 0.00094 -0.00172 -0.00078 2.98364 D8 -1.01622 0.00025 0.00323 -0.00573 -0.00250 -1.01872 D9 1.03231 -0.00056 0.00253 -0.00743 -0.00490 1.02741 D10 -1.21337 0.00027 -0.02727 -0.00386 -0.03113 -1.24450 D11 2.96244 -0.00043 -0.02766 -0.00977 -0.03743 2.92502 D12 0.68043 -0.00012 -0.03137 0.00033 -0.03105 0.64938 D13 2.82088 -0.00011 -0.02876 -0.00151 -0.03027 2.79061 D14 0.71351 -0.00081 -0.02915 -0.00742 -0.03657 0.67694 D15 -1.56850 -0.00050 -0.03286 0.00267 -0.03019 -1.59870 D16 0.70839 -0.00005 -0.03016 -0.00046 -0.03062 0.67778 D17 -1.39898 -0.00074 -0.03055 -0.00637 -0.03692 -1.43590 D18 2.60219 -0.00044 -0.03426 0.00372 -0.03054 2.57165 D19 -1.14909 -0.00008 0.00238 -0.00822 -0.00584 -1.15493 D20 3.03267 -0.00006 0.00230 -0.00797 -0.00566 3.02701 D21 0.93001 0.00007 0.00292 -0.00805 -0.00513 0.92488 D22 1.09167 -0.00068 0.00301 -0.01082 -0.00780 1.08386 D23 -1.00976 -0.00067 0.00294 -0.01056 -0.00762 -1.01738 D24 -3.11242 -0.00053 0.00355 -0.01064 -0.00709 -3.11951 D25 -3.12134 0.00046 0.00441 -0.00835 -0.00394 -3.12528 D26 1.06042 0.00047 0.00433 -0.00809 -0.00376 1.05666 D27 -1.04224 0.00061 0.00495 -0.00818 -0.00323 -1.04547 D28 -2.90243 0.00026 0.03203 0.03094 0.06297 -2.83946 D29 1.35423 0.00109 0.03424 0.02893 0.06317 1.41740 D30 -0.82519 0.00074 0.03168 0.03087 0.06255 -0.76264 D31 0.85399 0.00030 -0.00519 0.01190 0.00671 0.86070 D32 -1.15948 0.00027 -0.00642 0.01376 0.00735 -1.15213 D33 2.98045 0.00036 -0.00458 0.01135 0.00677 2.98721 D34 -1.22263 -0.00021 -0.00473 0.00559 0.00086 -1.22178 D35 3.04709 -0.00023 -0.00596 0.00745 0.00149 3.04858 D36 0.90383 -0.00015 -0.00412 0.00503 0.00091 0.90474 D37 3.13205 -0.00014 -0.00134 0.00092 -0.00042 3.13163 D38 1.11859 -0.00016 -0.00257 0.00278 0.00021 1.11880 D39 -1.02467 -0.00008 -0.00074 0.00037 -0.00037 -1.02504 D40 1.19716 0.00059 0.00863 -0.00886 -0.00022 1.19694 D41 -3.13357 0.00001 0.00566 -0.00441 0.00124 -3.13233 D42 -1.11327 0.00001 0.00441 0.00003 0.00444 -1.10884 D43 1.03244 -0.00001 -0.00177 0.00318 0.00141 1.03385 D44 -1.05826 -0.00006 -0.00240 0.00350 0.00110 -1.05716 D45 3.13339 0.00003 -0.00213 0.00382 0.00170 3.13508 D46 3.13776 0.00006 -0.00088 0.00228 0.00140 3.13916 D47 1.04706 0.00000 -0.00150 0.00260 0.00109 1.04815 D48 -1.04448 0.00009 -0.00124 0.00293 0.00169 -1.04279 D49 -1.09801 -0.00003 0.00038 -0.00011 0.00027 -1.09773 D50 3.09448 -0.00008 -0.00024 0.00020 -0.00004 3.09444 D51 1.00294 0.00001 0.00003 0.00053 0.00056 1.00350 D52 1.87582 0.00006 0.04401 -0.06813 -0.02412 1.85170 Item Value Threshold Converged? Maximum Force 0.003465 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.150304 0.001800 NO RMS Displacement 0.026985 0.001200 NO Predicted change in Energy=-1.545323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.328233 -1.428240 -1.870900 2 6 0 1.474319 -1.538718 -0.797424 3 1 0 0.928442 -2.418833 -0.468247 4 1 0 2.534984 -1.684999 -0.599713 5 6 0 0.980177 -0.314420 -0.049367 6 6 0 -0.464462 0.055408 -0.484320 7 1 0 -0.378973 0.452640 -1.500376 8 6 0 -1.178121 1.073164 0.391634 9 1 0 -0.509102 1.920006 0.538051 10 1 0 -1.347100 0.639251 1.377554 11 6 0 -2.494882 1.542842 -0.213129 12 1 0 -3.183057 0.712520 -0.372463 13 1 0 -2.332672 2.021945 -1.179385 14 1 0 -2.984669 2.264542 0.438752 15 6 0 1.201643 -0.434668 1.443936 16 1 0 0.576038 -1.236867 1.828165 17 1 0 0.953755 0.485340 1.964686 18 1 0 2.245464 -0.673489 1.643961 19 8 0 1.844721 0.762538 -0.593565 20 8 0 1.880820 1.847273 0.113545 21 8 0 -1.256275 -1.101566 -0.724663 22 8 0 -1.502858 -1.779730 0.505027 23 1 0 -2.426026 -1.564199 0.665103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088989 0.000000 3 H 1.763105 1.086711 0.000000 4 H 1.771464 1.088805 1.771094 0.000000 5 C 2.163266 1.517456 2.146320 2.144479 0.000000 6 C 2.708795 2.529456 2.839420 3.469727 1.553363 7 H 2.567012 2.809687 3.319635 3.724491 2.130985 8 C 4.202129 3.907842 4.167858 4.730473 2.603483 9 H 4.515484 4.204786 4.680244 4.853558 2.748758 10 H 4.688750 4.175462 4.235203 4.937843 2.891680 11 C 5.117788 5.058852 5.242051 5.988986 3.943638 12 H 5.213435 5.190358 5.169039 6.204492 4.300176 13 H 5.077814 5.226605 5.555275 6.145854 4.208386 14 H 6.129622 5.989616 6.170015 6.866138 4.754925 15 C 3.462852 2.513359 2.769114 2.741829 1.514418 16 H 3.779616 2.791369 2.606672 3.151647 2.130579 17 H 4.302760 3.463676 3.788670 3.713057 2.167193 18 H 3.710150 2.702526 3.040098 2.478114 2.144118 19 O 2.588021 2.339773 3.313064 2.543017 1.484394 20 O 3.869413 3.529878 4.409667 3.662459 2.347469 21 O 2.846095 2.766323 2.563967 3.837923 2.465227 22 O 3.712634 3.258535 2.695725 4.187313 2.935975 23 H 4.532577 4.165612 3.642435 5.121129 3.697923 6 7 8 9 10 6 C 0.000000 7 H 1.094290 0.000000 8 C 1.520668 2.145550 0.000000 9 H 2.126960 2.515011 1.089113 0.000000 10 H 2.141611 3.042133 1.090354 1.745663 0.000000 11 C 2.531524 2.706033 1.523219 2.156351 2.159665 12 H 2.799119 3.033580 2.175701 3.071985 2.537452 13 H 2.800106 2.526399 2.168242 2.507067 3.069386 14 H 3.476173 3.719255 2.164536 2.501399 2.490894 15 C 2.595043 3.457547 3.007353 3.048239 2.766550 16 H 2.846085 3.853007 3.236810 3.578795 2.724212 17 H 2.862484 3.712666 2.713840 2.496699 2.379569 18 H 3.522012 4.247669 4.042283 3.941686 3.834159 19 O 2.417497 2.421396 3.194476 2.856706 3.753429 20 O 3.011406 3.107476 3.167601 2.428420 3.671035 21 O 1.422436 1.946007 2.445746 3.358960 2.730935 22 O 2.329121 3.204408 2.873554 3.831016 2.576244 23 H 2.791421 3.598244 2.930483 3.978746 2.554771 11 12 13 14 15 11 C 0.000000 12 H 1.090140 0.000000 13 H 1.090643 1.757519 0.000000 14 H 1.088894 1.762441 1.761341 0.000000 15 C 4.507850 4.882718 5.040649 5.081470 0.000000 16 H 4.617815 4.772176 5.303377 5.183528 1.087445 17 H 4.213585 4.756794 4.800723 4.583146 1.085837 18 H 5.552638 5.954479 6.016309 6.118729 1.089315 19 O 4.425580 5.032885 4.402261 5.161851 2.449135 20 O 4.398427 5.212170 4.410861 4.894166 2.727356 21 O 2.964576 2.669726 3.334925 3.958732 3.344987 22 O 3.541094 3.131192 4.240114 4.307701 3.163079 23 H 3.229510 2.614017 4.033767 3.875896 3.878454 16 17 18 19 20 16 H 0.000000 17 H 1.768419 0.000000 18 H 1.771527 1.764726 0.000000 19 O 3.387027 2.723106 2.688735 0.000000 20 O 3.762219 2.478111 2.971427 1.295360 0.000000 21 O 3.145252 3.825586 4.249213 3.620531 4.386298 22 O 2.523332 3.646381 4.070732 4.344688 4.975709 23 H 3.236085 4.160823 4.855342 5.023666 5.521890 21 22 23 21 O 0.000000 22 O 1.425780 0.000000 23 H 1.874512 0.961414 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.318546 -1.471843 -1.820512 2 6 0 1.468929 -1.553655 -0.745064 3 1 0 0.924801 -2.424915 -0.390421 4 1 0 2.530440 -1.694198 -0.547736 5 6 0 0.977129 -0.310079 -0.027899 6 6 0 -0.469404 0.047464 -0.466810 7 1 0 -0.388133 0.417549 -1.493407 8 6 0 -1.180110 1.087886 0.384572 9 1 0 -0.510946 1.938592 0.505748 10 1 0 -1.344972 0.680298 1.382352 11 6 0 -2.499489 1.540777 -0.227251 12 1 0 -3.187867 0.706233 -0.361703 13 1 0 -2.341340 1.994060 -1.206549 14 1 0 -2.987060 2.279373 0.407131 15 6 0 1.204555 -0.390455 1.467185 16 1 0 0.580879 -1.182394 1.875103 17 1 0 0.958263 0.542986 1.964247 18 1 0 2.249279 -0.623451 1.669356 19 8 0 1.838971 0.752360 -0.603987 20 8 0 1.877316 1.855543 0.073858 21 8 0 -1.261577 -1.115813 -0.673138 22 8 0 -1.502955 -1.761109 0.575132 23 1 0 -2.425592 -1.541763 0.733073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6243533 1.1240707 0.8320981 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 618.1588839858 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 = 618.1421564758 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.48D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.005537 -0.000779 0.007579 Ang= 1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180722585 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031534 0.000025456 -0.000198962 2 6 -0.000113865 0.000138535 -0.000087753 3 1 -0.000107299 -0.000097074 0.000102827 4 1 0.000161912 0.000073444 0.000052750 5 6 -0.000023022 -0.000053882 0.000448393 6 6 0.000576025 0.000377317 0.000095390 7 1 -0.000030539 0.000017394 -0.000026898 8 6 0.000171770 -0.000107053 -0.000155801 9 1 0.000272458 0.000291586 0.000127233 10 1 0.000038924 0.000036815 0.000240235 11 6 0.000199798 -0.000100240 -0.000018796 12 1 -0.000163590 -0.000140949 -0.000106704 13 1 0.000008980 0.000035679 -0.000181683 14 1 0.000008579 0.000121717 0.000186182 15 6 -0.000234437 -0.000221447 0.000203324 16 1 -0.000033848 -0.000058509 -0.000007943 17 1 0.000008899 0.000203701 -0.000027778 18 1 0.000193534 -0.000021182 -0.000019188 19 8 0.000085849 -0.001541912 -0.001486095 20 8 -0.000396094 0.001620633 0.001102296 21 8 -0.000428365 -0.000256233 -0.000587828 22 8 0.000785189 -0.000442775 0.000385259 23 1 -0.000949325 0.000098981 -0.000038458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620633 RMS 0.000427679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948400 RMS 0.000294090 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.13D-04 DEPred=-1.55D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5409D-01 Trust test= 7.33D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00255 0.00316 0.00357 0.00401 0.00453 Eigenvalues --- 0.00543 0.00840 0.01291 0.03496 0.03647 Eigenvalues --- 0.04075 0.04628 0.04795 0.05414 0.05499 Eigenvalues --- 0.05604 0.05629 0.05755 0.05881 0.06607 Eigenvalues --- 0.07734 0.08067 0.08338 0.12152 0.14422 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16021 0.16179 0.16824 Eigenvalues --- 0.18032 0.18439 0.22009 0.23277 0.24697 Eigenvalues --- 0.26478 0.27488 0.29148 0.29565 0.29892 Eigenvalues --- 0.30444 0.33076 0.33783 0.33832 0.34017 Eigenvalues --- 0.34143 0.34154 0.34186 0.34224 0.34253 Eigenvalues --- 0.34359 0.34511 0.34601 0.34754 0.36690 Eigenvalues --- 0.44485 0.52028 0.60312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.85204152D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.69546 0.17016 0.13437 Iteration 1 RMS(Cart)= 0.01187528 RMS(Int)= 0.00019595 Iteration 2 RMS(Cart)= 0.00018801 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 0.00020 -0.00039 0.00111 0.00071 2.05861 R2 2.05359 0.00016 -0.00036 0.00100 0.00063 2.05422 R3 2.05754 0.00016 -0.00045 0.00109 0.00064 2.05818 R4 2.86758 -0.00008 -0.00092 0.00105 0.00013 2.86770 R5 2.93543 -0.00045 -0.00088 -0.00002 -0.00090 2.93453 R6 2.86183 0.00015 -0.00087 0.00146 0.00059 2.86242 R7 2.80510 0.00002 0.00031 0.00041 0.00072 2.80581 R8 2.06791 0.00003 -0.00036 0.00072 0.00036 2.06827 R9 2.87365 -0.00011 -0.00102 0.00118 0.00016 2.87381 R10 2.68801 0.00086 0.00019 0.00135 0.00154 2.68955 R11 2.05812 0.00041 -0.00034 0.00127 0.00092 2.05905 R12 2.06047 0.00020 -0.00070 0.00153 0.00083 2.06130 R13 2.87847 -0.00002 -0.00081 0.00124 0.00043 2.87890 R14 2.06007 0.00023 -0.00047 0.00124 0.00077 2.06084 R15 2.06102 0.00018 -0.00046 0.00118 0.00072 2.06174 R16 2.05771 0.00019 -0.00044 0.00115 0.00072 2.05843 R17 2.05497 0.00006 -0.00058 0.00106 0.00048 2.05545 R18 2.05193 0.00016 -0.00058 0.00136 0.00078 2.05271 R19 2.05851 0.00019 -0.00043 0.00113 0.00070 2.05921 R20 2.44788 0.00195 -0.00055 0.00378 0.00323 2.45110 R21 2.69433 0.00049 0.00075 0.00148 0.00223 2.69656 R22 1.81681 0.00093 -0.00096 0.00283 0.00187 1.81868 A1 1.88954 0.00004 0.00017 0.00011 0.00028 1.88982 A2 1.90002 0.00004 0.00016 -0.00010 0.00006 1.90008 A3 1.93950 0.00003 -0.00037 0.00064 0.00027 1.93977 A4 1.90236 0.00009 0.00017 0.00016 0.00034 1.90270 A5 1.91827 -0.00007 -0.00008 -0.00045 -0.00053 1.91775 A6 1.91357 -0.00012 -0.00004 -0.00036 -0.00040 1.91317 A7 1.93574 0.00015 0.00005 0.00024 0.00029 1.93604 A8 1.95456 -0.00008 -0.00010 0.00157 0.00147 1.95603 A9 1.78746 0.00009 -0.00026 0.00017 -0.00009 1.78737 A10 2.01641 0.00005 0.00089 -0.00099 -0.00011 2.01630 A11 1.84032 -0.00043 -0.00141 -0.00053 -0.00194 1.83838 A12 1.91127 0.00022 0.00062 -0.00049 0.00012 1.91140 A13 1.84810 0.00013 -0.00112 0.00115 0.00003 1.84812 A14 2.02029 -0.00075 0.00036 -0.00187 -0.00150 2.01879 A15 1.95127 0.00041 0.00142 -0.00080 0.00062 1.95189 A16 1.90558 0.00012 -0.00095 0.00153 0.00058 1.90615 A17 1.75367 -0.00023 -0.00107 0.00021 -0.00086 1.75281 A18 1.96109 0.00037 0.00088 0.00028 0.00117 1.96226 A19 1.88552 0.00003 0.00030 -0.00041 -0.00011 1.88541 A20 1.90418 0.00010 -0.00054 0.00124 0.00070 1.90489 A21 1.96423 -0.00016 -0.00030 -0.00019 -0.00049 1.96374 A22 1.85779 -0.00008 0.00057 -0.00116 -0.00060 1.85719 A23 1.92265 0.00006 0.00012 -0.00003 0.00008 1.92273 A24 1.92596 0.00007 -0.00009 0.00049 0.00040 1.92635 A25 1.94860 0.00011 -0.00063 0.00139 0.00077 1.94937 A26 1.93760 0.00002 -0.00011 0.00024 0.00013 1.93773 A27 1.93426 -0.00018 0.00006 -0.00109 -0.00103 1.93323 A28 1.87443 -0.00007 0.00046 -0.00072 -0.00026 1.87417 A29 1.88428 0.00005 0.00015 0.00011 0.00026 1.88454 A30 1.88193 0.00007 0.00011 0.00003 0.00014 1.88207 A31 1.89953 0.00001 -0.00010 0.00052 0.00042 1.89996 A32 1.95221 -0.00014 -0.00003 -0.00098 -0.00101 1.95121 A33 1.91623 -0.00006 -0.00022 -0.00008 -0.00030 1.91593 A34 1.90101 0.00009 0.00013 0.00035 0.00048 1.90149 A35 1.90145 0.00004 0.00011 0.00028 0.00039 1.90183 A36 1.89278 0.00006 0.00012 -0.00006 0.00006 1.89284 A37 2.00827 -0.00077 0.00062 -0.00354 -0.00292 2.00536 A38 1.91497 0.00055 0.00111 -0.00166 -0.00055 1.91442 A39 1.77525 -0.00019 -0.00108 -0.00133 -0.00242 1.77284 D1 0.88242 -0.00017 0.00058 -0.00347 -0.00289 0.87953 D2 -3.11993 -0.00005 0.00176 -0.00329 -0.00153 -3.12146 D3 -1.07381 0.00022 0.00229 -0.00305 -0.00076 -1.07456 D4 -1.20879 -0.00019 0.00065 -0.00372 -0.00307 -1.21186 D5 1.07204 -0.00007 0.00183 -0.00354 -0.00170 1.07034 D6 3.11817 0.00020 0.00236 -0.00330 -0.00093 3.11723 D7 2.98364 -0.00018 0.00051 -0.00342 -0.00291 2.98073 D8 -1.01872 -0.00006 0.00170 -0.00324 -0.00154 -1.02026 D9 1.02741 0.00021 0.00222 -0.00300 -0.00077 1.02664 D10 -1.24450 -0.00001 0.00158 -0.00682 -0.00524 -1.24973 D11 2.92502 0.00021 0.00339 -0.00844 -0.00506 2.91996 D12 0.64938 -0.00003 0.00037 -0.00632 -0.00595 0.64343 D13 2.79061 -0.00007 0.00089 -0.00838 -0.00750 2.78312 D14 0.67694 0.00015 0.00269 -0.01001 -0.00732 0.66962 D15 -1.59870 -0.00009 -0.00032 -0.00789 -0.00821 -1.60691 D16 0.67778 -0.00006 0.00059 -0.00678 -0.00619 0.67159 D17 -1.43590 0.00016 0.00240 -0.00841 -0.00601 -1.44191 D18 2.57165 -0.00008 -0.00062 -0.00628 -0.00691 2.56475 D19 -1.15493 0.00000 0.00247 -0.00512 -0.00266 -1.15759 D20 3.02701 -0.00003 0.00239 -0.00529 -0.00290 3.02411 D21 0.92488 0.00002 0.00241 -0.00452 -0.00211 0.92277 D22 1.08386 0.00018 0.00325 -0.00421 -0.00096 1.08290 D23 -1.01738 0.00014 0.00317 -0.00438 -0.00121 -1.01859 D24 -3.11951 0.00020 0.00319 -0.00361 -0.00042 -3.11993 D25 -3.12528 -0.00019 0.00248 -0.00592 -0.00344 -3.12872 D26 1.05666 -0.00023 0.00240 -0.00609 -0.00369 1.05298 D27 -1.04547 -0.00017 0.00242 -0.00531 -0.00290 -1.04836 D28 -2.83946 -0.00025 -0.00990 -0.01463 -0.02453 -2.86399 D29 1.41740 -0.00028 -0.00932 -0.01477 -0.02408 1.39332 D30 -0.76264 -0.00019 -0.00987 -0.01295 -0.02282 -0.78546 D31 0.86070 -0.00018 -0.00355 0.00157 -0.00198 0.85872 D32 -1.15213 -0.00014 -0.00410 0.00251 -0.00158 -1.15371 D33 2.98721 -0.00019 -0.00339 0.00113 -0.00226 2.98495 D34 -1.22178 0.00006 -0.00163 0.00019 -0.00144 -1.22322 D35 3.04858 0.00010 -0.00218 0.00113 -0.00105 3.04753 D36 0.90474 0.00005 -0.00147 -0.00026 -0.00173 0.90301 D37 3.13163 0.00008 -0.00026 -0.00109 -0.00135 3.13028 D38 1.11880 0.00011 -0.00081 -0.00015 -0.00096 1.11784 D39 -1.02504 0.00006 -0.00010 -0.00154 -0.00164 -1.02668 D40 1.19694 -0.00009 0.00257 0.00250 0.00507 1.20201 D41 -3.13233 0.00009 0.00126 0.00363 0.00489 -3.12744 D42 -1.10884 0.00026 -0.00007 0.00563 0.00556 -1.10328 D43 1.03385 0.00003 -0.00094 0.00164 0.00070 1.03454 D44 -1.05716 0.00003 -0.00103 0.00145 0.00042 -1.05674 D45 3.13508 0.00004 -0.00113 0.00197 0.00084 3.13592 D46 3.13916 -0.00001 -0.00068 0.00097 0.00029 3.13945 D47 1.04815 -0.00001 -0.00077 0.00078 0.00001 1.04816 D48 -1.04279 0.00001 -0.00087 0.00130 0.00043 -1.04236 D49 -1.09773 -0.00003 0.00003 -0.00018 -0.00015 -1.09789 D50 3.09444 -0.00003 -0.00006 -0.00037 -0.00043 3.09401 D51 1.00350 -0.00002 -0.00016 0.00015 -0.00001 1.00349 D52 1.85170 0.00036 0.02009 0.02547 0.04556 1.89726 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.061108 0.001800 NO RMS Displacement 0.011877 0.001200 NO Predicted change in Energy=-2.850126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.324483 -1.435676 -1.867409 2 6 0 1.473567 -1.542137 -0.793556 3 1 0 0.928400 -2.421132 -0.459145 4 1 0 2.535144 -1.687270 -0.598040 5 6 0 0.981364 -0.315225 -0.048371 6 6 0 -0.462567 0.055588 -0.483126 7 1 0 -0.376500 0.455331 -1.498353 8 6 0 -1.174801 1.071631 0.396119 9 1 0 -0.503750 1.916859 0.546164 10 1 0 -1.345460 0.635036 1.381051 11 6 0 -2.490027 1.546209 -0.208733 12 1 0 -3.180750 0.718170 -0.371665 13 1 0 -2.325731 2.028277 -1.173592 14 1 0 -2.978121 2.267335 0.445683 15 6 0 1.204288 -0.429113 1.445530 16 1 0 0.576684 -1.227654 1.834806 17 1 0 0.959731 0.495000 1.961421 18 1 0 2.248145 -0.669749 1.645222 19 8 0 1.845228 0.759926 -0.598226 20 8 0 1.858567 1.857087 0.093472 21 8 0 -1.255151 -1.100918 -0.727950 22 8 0 -1.508380 -1.779297 0.501640 23 1 0 -2.443965 -1.596536 0.633916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089367 0.000000 3 H 1.763862 1.087046 0.000000 4 H 1.772088 1.089144 1.771855 0.000000 5 C 2.163802 1.517524 2.146249 2.144499 0.000000 6 C 2.708073 2.529370 2.840689 3.469443 1.552885 7 H 2.570107 2.812360 3.325170 3.725449 2.130727 8 C 4.201971 3.906528 4.165852 4.729014 2.601920 9 H 4.517440 4.203485 4.677592 4.851167 2.746131 10 H 4.687103 4.173237 4.230476 4.936496 2.891427 11 C 5.117942 5.058654 5.242914 5.988263 3.942234 12 H 5.212814 5.191306 5.171846 6.205549 4.300653 13 H 5.079805 5.227519 5.558511 6.145295 4.206543 14 H 6.129852 5.988766 6.169388 6.864718 4.753023 15 C 3.464560 2.514923 2.769845 2.744142 1.514730 16 H 3.782706 2.794921 2.609656 3.156826 2.131349 17 H 4.303544 3.464658 3.789980 3.714171 2.167071 18 H 3.711923 2.703455 3.039314 2.479908 2.144453 19 O 2.588952 2.340039 3.313465 2.542588 1.484773 20 O 3.869443 3.534087 4.412908 3.674019 2.347029 21 O 2.839884 2.764938 2.565759 3.837580 2.465997 22 O 3.708851 3.259722 2.696843 4.191402 2.940212 23 H 4.525892 4.169855 3.639724 5.130056 3.720235 6 7 8 9 10 6 C 0.000000 7 H 1.094481 0.000000 8 C 1.520753 2.146191 0.000000 9 H 2.127313 2.516408 1.089602 0.000000 10 H 2.142525 3.043377 1.090794 1.746019 0.000000 11 C 2.531370 2.705574 1.523447 2.156976 2.160482 12 H 2.799992 3.033534 2.176754 3.073368 2.539137 13 H 2.799933 2.525694 2.168826 2.507906 3.070546 14 H 3.475992 3.719015 2.164285 2.501088 2.490963 15 C 2.594813 3.456527 3.002259 3.038065 2.763654 16 H 2.845972 3.853692 3.228657 3.565935 2.714800 17 H 2.862136 3.709060 2.709041 2.483227 2.381248 18 H 3.521922 4.246955 4.038467 3.933370 3.832263 19 O 2.415628 2.416420 3.194755 2.857590 3.756810 20 O 2.994249 3.081291 3.147993 2.406044 3.662930 21 O 1.423248 1.946139 2.447438 3.360795 2.733053 22 O 2.330299 3.205415 2.872316 3.830513 2.574667 23 H 2.811269 3.609867 2.964192 4.014483 2.597082 11 12 13 14 15 11 C 0.000000 12 H 1.090548 0.000000 13 H 1.091025 1.757989 0.000000 14 H 1.089274 1.763244 1.762048 0.000000 15 C 4.504048 4.883341 5.035832 5.075734 0.000000 16 H 4.612492 4.772112 5.298637 5.175060 1.087700 17 H 4.208972 4.757802 4.793069 4.576605 1.086249 18 H 5.549585 5.955422 6.012104 6.113854 1.089688 19 O 4.423164 5.031256 4.397347 5.160109 2.449808 20 O 4.370154 5.187312 4.375284 4.866817 2.735481 21 O 2.966781 2.672818 3.337154 3.961208 3.350250 22 O 3.539386 3.129988 4.239350 4.305636 3.173719 23 H 3.254078 2.629051 4.052201 3.905158 3.915526 16 17 18 19 20 16 H 0.000000 17 H 1.769263 0.000000 18 H 1.772281 1.765398 0.000000 19 O 3.388115 2.721412 2.690608 0.000000 20 O 3.767107 2.480408 2.990753 1.297068 0.000000 21 O 3.152681 3.832150 4.253344 3.618276 4.372616 22 O 2.535573 3.659912 4.080484 4.347879 4.972547 23 H 3.271471 4.209743 4.888513 5.046609 5.543588 21 22 23 21 O 0.000000 22 O 1.426960 0.000000 23 H 1.874459 0.962402 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.320124 -1.477983 -1.813991 2 6 0 1.471414 -1.556809 -0.738065 3 1 0 0.927492 -2.427280 -0.380156 4 1 0 2.533473 -1.696241 -0.541025 5 6 0 0.979886 -0.311509 -0.023567 6 6 0 -0.465151 0.047169 -0.464781 7 1 0 -0.381366 0.420825 -1.490086 8 6 0 -1.176303 1.084968 0.389575 9 1 0 -0.505512 1.934170 0.516574 10 1 0 -1.344715 0.673644 1.385708 11 6 0 -2.493042 1.543098 -0.224596 12 1 0 -3.183542 0.710738 -0.364879 13 1 0 -2.330983 2.000390 -1.201815 14 1 0 -2.980308 2.280455 0.412110 15 6 0 1.205856 -0.386956 1.472311 16 1 0 0.579553 -1.175643 1.883172 17 1 0 0.961718 0.549921 1.964851 18 1 0 2.250266 -0.621763 1.676008 19 8 0 1.841947 0.749728 -0.602513 20 8 0 1.855939 1.864256 0.060825 21 8 0 -1.257458 -1.115711 -0.678311 22 8 0 -1.507794 -1.762523 0.568759 23 1 0 -2.443234 -1.577001 0.698186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6204856 1.1275950 0.8329263 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 618.1210751978 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 = 618.1043705113 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 0.000438 -0.000425 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180751480 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021038 0.000009045 0.000091851 2 6 0.000044425 0.000083310 0.000002476 3 1 0.000027149 0.000053856 0.000015304 4 1 -0.000037916 0.000038532 0.000006327 5 6 0.000020003 0.000147964 -0.000111572 6 6 -0.000067266 0.000130198 0.000264236 7 1 -0.000054995 -0.000040844 0.000116211 8 6 -0.000095729 -0.000000463 -0.000044877 9 1 -0.000006820 -0.000024091 -0.000081977 10 1 -0.000009892 0.000000123 -0.000179325 11 6 0.000081492 -0.000029137 0.000037920 12 1 0.000048566 0.000037970 0.000015328 13 1 0.000002626 -0.000033128 0.000042474 14 1 0.000031088 -0.000036584 -0.000019138 15 6 0.000032446 -0.000119551 0.000057333 16 1 0.000011449 0.000035296 -0.000016142 17 1 0.000036177 -0.000042893 -0.000130805 18 1 -0.000057343 -0.000047351 -0.000030851 19 8 0.000117307 -0.000536460 -0.000126753 20 8 -0.000066398 0.000393396 0.000196745 21 8 -0.000190072 -0.000006814 -0.000189426 22 8 -0.000059950 -0.000063120 0.000216857 23 1 0.000214692 0.000050747 -0.000132197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536460 RMS 0.000119999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437138 RMS 0.000079919 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.89D-05 DEPred=-2.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 8.4853D-01 1.9955D-01 Trust test= 1.01D+00 RLast= 6.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00242 0.00316 0.00358 0.00394 0.00440 Eigenvalues --- 0.00570 0.00796 0.01374 0.03498 0.03668 Eigenvalues --- 0.04047 0.04659 0.04835 0.05412 0.05505 Eigenvalues --- 0.05610 0.05629 0.05759 0.05882 0.06734 Eigenvalues --- 0.07863 0.08053 0.08334 0.12163 0.14716 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16020 0.16042 0.16078 0.16832 Eigenvalues --- 0.18019 0.18436 0.22096 0.23381 0.25194 Eigenvalues --- 0.26427 0.28606 0.29143 0.29509 0.29871 Eigenvalues --- 0.30664 0.32799 0.33731 0.33996 0.34067 Eigenvalues --- 0.34149 0.34178 0.34224 0.34250 0.34327 Eigenvalues --- 0.34497 0.34528 0.34688 0.35432 0.37215 Eigenvalues --- 0.44818 0.53631 0.57064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.61021747D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99153 -0.01981 0.04259 -0.01431 Iteration 1 RMS(Cart)= 0.00319688 RMS(Int)= 0.00001441 Iteration 2 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05861 -0.00009 -0.00003 -0.00003 -0.00006 2.05855 R2 2.05422 -0.00005 -0.00003 0.00005 0.00001 2.05423 R3 2.05818 -0.00004 -0.00003 0.00010 0.00006 2.05825 R4 2.86770 -0.00020 0.00000 -0.00055 -0.00054 2.86716 R5 2.93453 0.00008 0.00001 0.00051 0.00052 2.93504 R6 2.86242 -0.00010 -0.00002 -0.00002 -0.00004 2.86239 R7 2.80581 -0.00010 -0.00008 -0.00016 -0.00025 2.80557 R8 2.06827 -0.00013 -0.00002 -0.00023 -0.00025 2.06802 R9 2.87381 -0.00022 -0.00002 -0.00041 -0.00043 2.87338 R10 2.68955 0.00005 -0.00007 0.00050 0.00044 2.68999 R11 2.05905 -0.00003 -0.00002 0.00003 0.00002 2.05907 R12 2.06130 -0.00016 -0.00004 -0.00018 -0.00021 2.06109 R13 2.87890 -0.00019 -0.00003 -0.00039 -0.00042 2.87848 R14 2.06084 -0.00006 -0.00003 0.00008 0.00004 2.06088 R15 2.06174 -0.00005 -0.00004 0.00008 0.00004 2.06178 R16 2.05843 -0.00005 -0.00003 0.00008 0.00004 2.05847 R17 2.05545 -0.00004 -0.00002 0.00003 0.00001 2.05547 R18 2.05271 -0.00011 -0.00004 -0.00002 -0.00006 2.05265 R19 2.05921 -0.00005 -0.00003 0.00009 0.00006 2.05927 R20 2.45110 0.00044 -0.00016 0.00145 0.00129 2.45240 R21 2.69656 0.00005 -0.00018 0.00047 0.00029 2.69686 R22 1.81868 -0.00022 -0.00008 0.00015 0.00007 1.81874 A1 1.88982 0.00003 -0.00001 0.00023 0.00022 1.89004 A2 1.90008 0.00004 0.00000 0.00024 0.00024 1.90033 A3 1.93977 -0.00003 -0.00001 -0.00004 -0.00004 1.93973 A4 1.90270 0.00003 -0.00001 0.00015 0.00014 1.90284 A5 1.91775 -0.00002 0.00004 -0.00033 -0.00029 1.91746 A6 1.91317 -0.00004 -0.00001 -0.00025 -0.00025 1.91292 A7 1.93604 0.00005 0.00007 -0.00026 -0.00019 1.93585 A8 1.95603 -0.00007 -0.00005 -0.00068 -0.00074 1.95529 A9 1.78737 -0.00004 0.00009 -0.00093 -0.00084 1.78653 A10 2.01630 0.00000 -0.00004 0.00033 0.00029 2.01659 A11 1.83838 0.00005 -0.00011 0.00165 0.00154 1.83993 A12 1.91140 0.00002 0.00005 -0.00009 -0.00005 1.91135 A13 1.84812 0.00001 -0.00002 0.00015 0.00013 1.84825 A14 2.01879 0.00010 -0.00006 0.00094 0.00087 2.01966 A15 1.95189 -0.00005 0.00007 -0.00021 -0.00013 1.95176 A16 1.90615 -0.00008 -0.00011 -0.00048 -0.00058 1.90557 A17 1.75281 0.00001 0.00009 -0.00069 -0.00059 1.75222 A18 1.96226 -0.00001 0.00003 0.00003 0.00006 1.96232 A19 1.88541 -0.00003 -0.00003 -0.00020 -0.00023 1.88519 A20 1.90489 -0.00002 0.00000 -0.00008 -0.00008 1.90480 A21 1.96374 0.00002 0.00004 -0.00018 -0.00015 1.96360 A22 1.85719 0.00005 0.00000 0.00055 0.00055 1.85774 A23 1.92273 0.00000 -0.00002 0.00007 0.00005 1.92278 A24 1.92635 -0.00001 0.00001 -0.00011 -0.00010 1.92625 A25 1.94937 -0.00002 -0.00003 0.00019 0.00016 1.94953 A26 1.93773 -0.00001 0.00000 -0.00001 -0.00002 1.93771 A27 1.93323 -0.00001 0.00005 -0.00029 -0.00024 1.93299 A28 1.87417 0.00001 -0.00001 -0.00010 -0.00011 1.87406 A29 1.88454 0.00001 -0.00001 0.00008 0.00007 1.88460 A30 1.88207 0.00002 0.00000 0.00014 0.00014 1.88221 A31 1.89996 0.00002 -0.00004 0.00038 0.00034 1.90030 A32 1.95121 -0.00012 0.00006 -0.00105 -0.00099 1.95022 A33 1.91593 -0.00001 0.00002 -0.00012 -0.00011 1.91582 A34 1.90149 0.00005 -0.00001 0.00041 0.00040 1.90189 A35 1.90183 0.00000 -0.00002 0.00007 0.00005 1.90189 A36 1.89284 0.00006 -0.00001 0.00034 0.00033 1.89317 A37 2.00536 -0.00003 0.00010 -0.00054 -0.00044 2.00492 A38 1.91442 -0.00024 0.00008 -0.00083 -0.00075 1.91368 A39 1.77284 -0.00025 0.00020 -0.00172 -0.00152 1.77131 D1 0.87953 0.00001 0.00003 -0.00289 -0.00286 0.87667 D2 -3.12146 -0.00001 -0.00001 -0.00325 -0.00326 -3.12472 D3 -1.07456 -0.00004 0.00008 -0.00420 -0.00413 -1.07869 D4 -1.21186 0.00001 0.00002 -0.00294 -0.00291 -1.21477 D5 1.07034 -0.00001 -0.00001 -0.00330 -0.00331 1.06703 D6 3.11723 -0.00004 0.00007 -0.00425 -0.00418 3.11305 D7 2.98073 0.00002 0.00002 -0.00277 -0.00275 2.97798 D8 -1.02026 0.00000 -0.00002 -0.00313 -0.00315 -1.02341 D9 1.02664 -0.00004 0.00007 -0.00409 -0.00402 1.02262 D10 -1.24973 0.00000 0.00177 -0.00226 -0.00050 -1.25023 D11 2.91996 0.00002 0.00195 -0.00235 -0.00039 2.91956 D12 0.64343 -0.00001 0.00190 -0.00307 -0.00117 0.64225 D13 2.78312 0.00005 0.00181 -0.00134 0.00047 2.78359 D14 0.66962 0.00007 0.00200 -0.00143 0.00057 0.67019 D15 -1.60691 0.00004 0.00194 -0.00215 -0.00021 -1.60712 D16 0.67159 -0.00001 0.00185 -0.00261 -0.00076 0.67083 D17 -1.44191 0.00002 0.00204 -0.00270 -0.00066 -1.44257 D18 2.56475 -0.00001 0.00198 -0.00342 -0.00144 2.56331 D19 -1.15759 -0.00005 0.00011 -0.00625 -0.00613 -1.16372 D20 3.02411 -0.00005 0.00011 -0.00635 -0.00623 3.01788 D21 0.92277 -0.00005 0.00007 -0.00600 -0.00593 0.91684 D22 1.08290 -0.00005 0.00014 -0.00696 -0.00683 1.07607 D23 -1.01859 -0.00005 0.00014 -0.00706 -0.00693 -1.02552 D24 -3.11993 -0.00004 0.00009 -0.00672 -0.00662 -3.12655 D25 -3.12872 0.00003 0.00000 -0.00468 -0.00468 -3.13340 D26 1.05298 0.00003 0.00000 -0.00478 -0.00478 1.04820 D27 -1.04836 0.00003 -0.00004 -0.00443 -0.00447 -1.05283 D28 -2.86399 -0.00001 -0.00256 -0.00948 -0.01204 -2.87603 D29 1.39332 -0.00007 -0.00264 -0.00943 -0.01207 1.38124 D30 -0.78546 -0.00010 -0.00255 -0.01080 -0.01335 -0.79882 D31 0.85872 0.00002 -0.00001 0.00082 0.00081 0.85953 D32 -1.15371 -0.00001 0.00000 0.00033 0.00033 -1.15338 D33 2.98495 0.00001 -0.00003 0.00065 0.00062 2.98557 D34 -1.22322 -0.00001 0.00013 0.00036 0.00049 -1.22273 D35 3.04753 -0.00003 0.00015 -0.00014 0.00001 3.04754 D36 0.90301 -0.00002 0.00012 0.00019 0.00030 0.90331 D37 3.13028 0.00003 0.00006 0.00144 0.00151 3.13178 D38 1.11784 0.00000 0.00008 0.00095 0.00103 1.11887 D39 -1.02668 0.00002 0.00005 0.00127 0.00132 -1.02536 D40 1.20201 -0.00001 -0.00030 -0.00078 -0.00108 1.20093 D41 -3.12744 -0.00001 -0.00025 -0.00103 -0.00128 -3.12872 D42 -1.10328 -0.00009 -0.00031 -0.00194 -0.00225 -1.10553 D43 1.03454 0.00000 0.00001 0.00057 0.00058 1.03512 D44 -1.05674 0.00001 0.00004 0.00058 0.00062 -1.05612 D45 3.13592 0.00000 0.00001 0.00060 0.00061 3.13653 D46 3.13945 -0.00002 -0.00001 0.00024 0.00023 3.13967 D47 1.04816 -0.00002 0.00002 0.00025 0.00027 1.04843 D48 -1.04236 -0.00002 -0.00001 0.00027 0.00026 -1.04210 D49 -1.09789 0.00002 -0.00002 0.00088 0.00087 -1.09702 D50 3.09401 0.00003 0.00001 0.00089 0.00091 3.09492 D51 1.00349 0.00002 -0.00002 0.00091 0.00090 1.00439 D52 1.89726 -0.00005 -0.00106 -0.00396 -0.00502 1.89224 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.016670 0.001800 NO RMS Displacement 0.003198 0.001200 NO Predicted change in Energy=-3.529034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.321722 -1.435955 -1.866582 2 6 0 1.473375 -1.541749 -0.793054 3 1 0 0.929619 -2.420880 -0.456686 4 1 0 2.535534 -1.685691 -0.599640 5 6 0 0.981894 -0.315103 -0.047541 6 6 0 -0.462090 0.056480 -0.482441 7 1 0 -0.375821 0.456967 -1.497214 8 6 0 -1.175200 1.071889 0.396431 9 1 0 -0.504599 1.917470 0.546556 10 1 0 -1.346265 0.634978 1.381027 11 6 0 -2.490197 1.545562 -0.209074 12 1 0 -3.180652 0.717255 -0.371936 13 1 0 -2.325710 2.027195 -1.174144 14 1 0 -2.978638 2.266826 0.444970 15 6 0 1.204680 -0.430938 1.446211 16 1 0 0.571922 -1.225219 1.835879 17 1 0 0.966515 0.495137 1.961504 18 1 0 2.247049 -0.678571 1.645278 19 8 0 1.848063 0.758569 -0.596308 20 8 0 1.851454 1.860766 0.088755 21 8 0 -1.254627 -1.099927 -0.729224 22 8 0 -1.506579 -1.780140 0.499796 23 1 0 -2.441054 -1.593181 0.634294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089335 0.000000 3 H 1.763981 1.087053 0.000000 4 H 1.772244 1.089178 1.771976 0.000000 5 C 2.163493 1.517236 2.145794 2.144089 0.000000 6 C 2.706510 2.529198 2.841625 3.469098 1.553159 7 H 2.569288 2.812514 3.326993 3.724595 2.130970 8 C 4.200611 3.906525 4.166235 4.729265 2.602675 9 H 4.517094 4.203943 4.678115 4.851694 2.747179 10 H 4.685497 4.173145 4.230261 4.937297 2.892021 11 C 5.115418 5.057907 5.243007 5.987612 3.942535 12 H 5.209765 5.190415 5.171983 6.204899 4.300905 13 H 5.077070 5.226437 5.558534 6.143880 4.206643 14 H 6.127556 5.988185 6.169445 6.864377 4.753392 15 C 3.463864 2.514042 2.767047 2.744282 1.514710 16 H 3.783494 2.797159 2.610251 3.162208 2.131586 17 H 4.302270 3.463149 3.788425 3.711777 2.166330 18 H 3.709855 2.699836 3.031422 2.477332 2.144379 19 O 2.589703 2.338924 3.312390 2.539100 1.484643 20 O 3.869409 3.535200 4.413590 3.676847 2.347150 21 O 2.836208 2.764286 2.567125 3.837347 2.466307 22 O 3.703713 3.257056 2.694526 4.190030 2.939117 23 H 4.520794 4.166860 3.638236 5.128116 3.716848 6 7 8 9 10 6 C 0.000000 7 H 1.094348 0.000000 8 C 1.520525 2.145467 0.000000 9 H 2.126952 2.515282 1.089611 0.000000 10 H 2.142180 3.042650 1.090681 1.746291 0.000000 11 C 2.530871 2.704612 1.523226 2.156825 2.160131 12 H 2.799895 3.033328 2.176692 3.073337 2.538627 13 H 2.799152 2.524294 2.168637 2.507846 3.070258 14 H 3.475447 3.717838 2.163935 2.500647 2.490737 15 C 2.595264 3.456893 3.004057 3.040730 2.765456 16 H 2.843684 3.851944 3.225082 3.563390 2.710472 17 H 2.864646 3.710263 2.714598 2.487828 2.388610 18 H 3.522346 4.247841 4.041723 3.939313 3.834989 19 O 2.417168 2.418316 3.197471 2.860805 3.758838 20 O 2.989013 3.073549 3.142870 2.400788 3.660318 21 O 1.423480 1.945773 2.447488 3.360780 2.733396 22 O 2.330004 3.204889 2.873076 3.831249 2.575861 23 H 2.807985 3.607163 2.959994 4.010266 2.592463 11 12 13 14 15 11 C 0.000000 12 H 1.090570 0.000000 13 H 1.091049 1.757955 0.000000 14 H 1.089298 1.763325 1.762177 0.000000 15 C 4.505401 4.884172 5.037096 5.077456 0.000000 16 H 4.608213 4.767542 5.294781 5.170636 1.087707 17 H 4.214696 4.763746 4.797733 4.582902 1.086215 18 H 5.552197 5.956292 6.015018 6.117508 1.089717 19 O 4.426037 5.033887 4.400419 5.162958 2.449643 20 O 4.363255 5.180921 4.367072 4.860202 2.740968 21 O 2.965771 2.671961 3.335276 3.960551 3.350859 22 O 3.539815 3.130402 4.238968 4.306726 3.172849 23 H 3.250445 2.626332 4.048566 3.901858 3.911699 16 17 18 19 20 16 H 0.000000 17 H 1.769494 0.000000 18 H 1.772345 1.765603 0.000000 19 O 3.388139 2.718258 2.692447 0.000000 20 O 3.770006 2.480977 3.004578 1.297752 0.000000 21 O 3.151465 3.836368 4.251769 3.619166 4.368356 22 O 2.532433 3.664651 4.076187 4.347425 4.970063 23 H 3.264540 4.211186 4.882306 5.043970 5.536514 21 22 23 21 O 0.000000 22 O 1.427116 0.000000 23 H 1.873523 0.962438 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.319530 -1.475058 -1.814039 2 6 0 1.473555 -1.553857 -0.738530 3 1 0 0.932321 -2.425478 -0.379327 4 1 0 2.536399 -1.690775 -0.543785 5 6 0 0.980995 -0.310089 -0.022687 6 6 0 -0.464635 0.047623 -0.463708 7 1 0 -0.381239 0.422969 -1.488285 8 6 0 -1.178113 1.083075 0.391151 9 1 0 -0.508989 1.933495 0.518862 10 1 0 -1.346288 0.670393 1.386638 11 6 0 -2.495311 1.538874 -0.223223 12 1 0 -3.184351 0.705366 -0.364055 13 1 0 -2.333769 1.996735 -1.200287 14 1 0 -2.983954 2.275151 0.413718 15 6 0 1.207015 -0.388348 1.473020 16 1 0 0.576707 -1.174004 1.883582 17 1 0 0.967939 0.549745 1.965655 18 1 0 2.250298 -0.628826 1.676030 19 8 0 1.843807 0.751400 -0.599714 20 8 0 1.846256 1.870269 0.057771 21 8 0 -1.255235 -1.116177 -0.680082 22 8 0 -1.503296 -1.766182 0.565959 23 1 0 -2.437890 -1.577857 0.697694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6195720 1.1286730 0.8331614 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 618.1487949570 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 = 618.1320864908 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000369 0.000004 -0.000918 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180755418 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000875 -0.000028240 0.000073622 2 6 0.000036556 -0.000040465 -0.000078845 3 1 0.000052316 0.000029865 -0.000014709 4 1 -0.000066118 0.000015737 -0.000008058 5 6 -0.000052136 0.000109307 -0.000210628 6 6 0.000051224 0.000061561 0.000026010 7 1 0.000029879 0.000015373 0.000027310 8 6 -0.000030910 -0.000023606 0.000020586 9 1 -0.000038325 -0.000079473 -0.000043452 10 1 0.000015116 0.000009563 -0.000053299 11 6 -0.000026247 0.000015624 0.000010372 12 1 0.000048794 0.000052552 0.000019830 13 1 -0.000006067 -0.000025988 0.000059385 14 1 0.000017462 -0.000040996 -0.000048751 15 6 0.000045370 0.000006804 0.000033995 16 1 0.000033717 0.000066852 -0.000015179 17 1 -0.000008861 0.000012516 -0.000045917 18 1 -0.000076898 -0.000018985 -0.000016575 19 8 0.000001888 -0.000007927 0.000246509 20 8 -0.000023531 -0.000139318 -0.000075789 21 8 0.000080856 0.000067282 0.000033813 22 8 -0.000316708 0.000037898 0.000034186 23 1 0.000231747 -0.000095935 0.000025581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316708 RMS 0.000076622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240439 RMS 0.000051983 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.94D-06 DEPred=-3.53D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2585D-02 Trust test= 1.12D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00170 0.00316 0.00340 0.00373 0.00426 Eigenvalues --- 0.00564 0.00787 0.01372 0.03498 0.03682 Eigenvalues --- 0.04100 0.04703 0.04825 0.05411 0.05506 Eigenvalues --- 0.05619 0.05629 0.05760 0.05882 0.07151 Eigenvalues --- 0.07705 0.08126 0.08335 0.12164 0.15556 Eigenvalues --- 0.15694 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16017 0.16021 0.16037 0.16483 0.17126 Eigenvalues --- 0.18103 0.18565 0.22121 0.23352 0.25367 Eigenvalues --- 0.26337 0.29054 0.29144 0.29879 0.30052 Eigenvalues --- 0.30663 0.32359 0.33815 0.34004 0.34140 Eigenvalues --- 0.34162 0.34215 0.34243 0.34315 0.34387 Eigenvalues --- 0.34500 0.34545 0.34940 0.35705 0.37584 Eigenvalues --- 0.45005 0.53991 0.62743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.28075025D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11482 -0.07441 -0.03437 0.00509 -0.01113 Iteration 1 RMS(Cart)= 0.00408085 RMS(Int)= 0.00001427 Iteration 2 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 -0.00008 0.00003 -0.00021 -0.00018 2.05836 R2 2.05423 -0.00006 0.00004 -0.00013 -0.00010 2.05414 R3 2.05825 -0.00007 0.00005 -0.00014 -0.00010 2.05815 R4 2.86716 0.00004 -0.00001 0.00006 0.00005 2.86721 R5 2.93504 -0.00009 0.00007 -0.00005 0.00002 2.93507 R6 2.86239 -0.00005 0.00006 -0.00005 0.00001 2.86240 R7 2.80557 -0.00018 -0.00004 -0.00093 -0.00097 2.80460 R8 2.06802 -0.00002 0.00000 -0.00011 -0.00011 2.06790 R9 2.87338 -0.00007 0.00000 -0.00027 -0.00027 2.87311 R10 2.68999 -0.00002 0.00009 0.00007 0.00015 2.69014 R11 2.05907 -0.00009 0.00005 -0.00025 -0.00020 2.05887 R12 2.06109 -0.00005 0.00003 -0.00015 -0.00011 2.06098 R13 2.87848 -0.00004 0.00000 -0.00022 -0.00022 2.87826 R14 2.06088 -0.00007 0.00005 -0.00015 -0.00010 2.06078 R15 2.06178 -0.00007 0.00005 -0.00015 -0.00010 2.06169 R16 2.05847 -0.00006 0.00005 -0.00015 -0.00010 2.05837 R17 2.05547 -0.00007 0.00004 -0.00018 -0.00013 2.05533 R18 2.05265 -0.00001 0.00004 0.00003 0.00007 2.05272 R19 2.05927 -0.00007 0.00005 -0.00016 -0.00011 2.05915 R20 2.45240 -0.00016 0.00027 0.00015 0.00042 2.45282 R21 2.69686 0.00009 0.00004 -0.00003 0.00001 2.69687 R22 1.81874 -0.00024 0.00011 -0.00034 -0.00023 1.81852 A1 1.89004 -0.00002 0.00002 0.00001 0.00004 1.89007 A2 1.90033 0.00000 0.00002 0.00009 0.00011 1.90044 A3 1.93973 0.00002 0.00002 0.00026 0.00028 1.94001 A4 1.90284 -0.00001 0.00002 -0.00015 -0.00013 1.90271 A5 1.91746 0.00003 -0.00004 0.00008 0.00004 1.91750 A6 1.91292 -0.00002 -0.00005 -0.00030 -0.00034 1.91257 A7 1.93585 0.00002 0.00001 0.00038 0.00039 1.93624 A8 1.95529 0.00006 -0.00003 0.00010 0.00006 1.95536 A9 1.78653 -0.00002 -0.00006 -0.00012 -0.00018 1.78635 A10 2.01659 -0.00008 -0.00003 -0.00062 -0.00065 2.01594 A11 1.83993 0.00009 0.00013 0.00150 0.00163 1.84155 A12 1.91135 -0.00007 -0.00002 -0.00114 -0.00115 1.91020 A13 1.84825 -0.00001 0.00007 0.00020 0.00026 1.84852 A14 2.01966 0.00003 0.00000 0.00022 0.00022 2.01988 A15 1.95176 -0.00001 -0.00003 -0.00040 -0.00044 1.95132 A16 1.90557 0.00000 -0.00003 0.00013 0.00010 1.90567 A17 1.75222 0.00003 -0.00002 0.00045 0.00043 1.75265 A18 1.96232 -0.00004 0.00002 -0.00048 -0.00046 1.96186 A19 1.88519 -0.00004 -0.00005 -0.00049 -0.00054 1.88464 A20 1.90480 -0.00002 0.00005 0.00002 0.00006 1.90487 A21 1.96360 0.00005 -0.00001 0.00018 0.00017 1.96376 A22 1.85774 0.00002 0.00001 0.00017 0.00018 1.85792 A23 1.92278 0.00000 0.00000 0.00007 0.00007 1.92285 A24 1.92625 -0.00001 0.00001 0.00004 0.00006 1.92631 A25 1.94953 -0.00001 0.00007 0.00010 0.00017 1.94970 A26 1.93771 -0.00001 0.00001 -0.00004 -0.00003 1.93768 A27 1.93299 0.00002 -0.00006 0.00008 0.00002 1.93301 A28 1.87406 0.00001 -0.00005 -0.00012 -0.00017 1.87389 A29 1.88460 -0.00001 0.00001 -0.00005 -0.00004 1.88457 A30 1.88221 -0.00001 0.00002 0.00001 0.00003 1.88224 A31 1.90030 0.00002 0.00005 0.00029 0.00034 1.90064 A32 1.95022 -0.00007 -0.00014 -0.00088 -0.00102 1.94920 A33 1.91582 0.00001 -0.00001 0.00010 0.00009 1.91591 A34 1.90189 0.00001 0.00006 0.00015 0.00021 1.90209 A35 1.90189 -0.00001 0.00001 -0.00001 0.00000 1.90189 A36 1.89317 0.00004 0.00003 0.00036 0.00040 1.89356 A37 2.00492 -0.00005 -0.00018 -0.00046 -0.00064 2.00428 A38 1.91368 0.00011 -0.00014 0.00040 0.00026 1.91393 A39 1.77131 0.00014 -0.00016 0.00089 0.00073 1.77204 D1 0.87667 0.00004 -0.00047 -0.00310 -0.00357 0.87310 D2 -3.12472 0.00000 -0.00053 -0.00353 -0.00406 -3.12878 D3 -1.07869 -0.00006 -0.00059 -0.00489 -0.00548 -1.08418 D4 -1.21477 0.00003 -0.00049 -0.00333 -0.00382 -1.21859 D5 1.06703 -0.00001 -0.00055 -0.00377 -0.00431 1.06271 D6 3.11305 -0.00007 -0.00061 -0.00512 -0.00574 3.10731 D7 2.97798 0.00004 -0.00046 -0.00301 -0.00347 2.97451 D8 -1.02341 0.00000 -0.00052 -0.00345 -0.00397 -1.02737 D9 1.02262 -0.00006 -0.00058 -0.00481 -0.00539 1.01723 D10 -1.25023 0.00000 0.00020 -0.00370 -0.00350 -1.25373 D11 2.91956 -0.00002 0.00019 -0.00415 -0.00396 2.91561 D12 0.64225 0.00002 0.00019 -0.00325 -0.00306 0.63919 D13 2.78359 -0.00004 0.00026 -0.00365 -0.00339 2.78020 D14 0.67019 -0.00006 0.00025 -0.00409 -0.00385 0.66635 D15 -1.60712 -0.00002 0.00025 -0.00320 -0.00295 -1.61007 D16 0.67083 0.00003 0.00020 -0.00292 -0.00272 0.66811 D17 -1.44257 0.00001 0.00019 -0.00336 -0.00317 -1.44574 D18 2.56331 0.00005 0.00019 -0.00247 -0.00228 2.56103 D19 -1.16372 -0.00003 -0.00090 -0.00574 -0.00664 -1.17036 D20 3.01788 -0.00002 -0.00092 -0.00556 -0.00648 3.01139 D21 0.91684 -0.00002 -0.00087 -0.00551 -0.00638 0.91046 D22 1.07607 -0.00002 -0.00094 -0.00565 -0.00660 1.06947 D23 -1.02552 0.00000 -0.00096 -0.00548 -0.00644 -1.03196 D24 -3.12655 -0.00001 -0.00091 -0.00543 -0.00633 -3.13289 D25 -3.13340 -0.00001 -0.00081 -0.00497 -0.00578 -3.13917 D26 1.04820 0.00001 -0.00082 -0.00480 -0.00562 1.04258 D27 -1.05283 0.00000 -0.00077 -0.00475 -0.00551 -1.05835 D28 -2.87603 0.00000 -0.00276 -0.00694 -0.00970 -2.88573 D29 1.38124 -0.00005 -0.00280 -0.00788 -0.01068 1.37057 D30 -0.79882 0.00003 -0.00284 -0.00740 -0.01024 -0.80906 D31 0.85953 0.00001 0.00018 0.00289 0.00307 0.86260 D32 -1.15338 0.00002 0.00017 0.00294 0.00312 -1.15027 D33 2.98557 0.00002 0.00013 0.00275 0.00288 2.98846 D34 -1.22273 0.00000 0.00012 0.00239 0.00251 -1.22022 D35 3.04754 0.00001 0.00011 0.00245 0.00256 3.05010 D36 0.90331 0.00001 0.00007 0.00226 0.00233 0.90564 D37 3.13178 -0.00001 0.00015 0.00203 0.00218 3.13396 D38 1.11887 0.00000 0.00014 0.00209 0.00223 1.12110 D39 -1.02536 -0.00001 0.00010 0.00190 0.00200 -1.02337 D40 1.20093 0.00000 -0.00013 -0.00062 -0.00075 1.20018 D41 -3.12872 0.00000 -0.00008 -0.00032 -0.00039 -3.12912 D42 -1.10553 0.00000 -0.00011 -0.00012 -0.00023 -1.10576 D43 1.03512 0.00001 0.00015 0.00074 0.00089 1.03601 D44 -1.05612 0.00001 0.00015 0.00085 0.00101 -1.05512 D45 3.13653 0.00001 0.00017 0.00081 0.00097 3.13750 D46 3.13967 -0.00001 0.00007 0.00029 0.00036 3.14003 D47 1.04843 -0.00001 0.00007 0.00040 0.00047 1.04890 D48 -1.04210 -0.00001 0.00009 0.00035 0.00044 -1.04167 D49 -1.09702 0.00000 0.00009 0.00056 0.00065 -1.09637 D50 3.09492 0.00001 0.00009 0.00067 0.00077 3.09568 D51 1.00439 0.00000 0.00011 0.00063 0.00073 1.00512 D52 1.89224 0.00002 0.00006 0.00227 0.00234 1.89458 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014179 0.001800 NO RMS Displacement 0.004082 0.001200 NO Predicted change in Energy=-1.570643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.318744 -1.440075 -1.864969 2 6 0 1.472949 -1.543012 -0.791626 3 1 0 0.930712 -2.421668 -0.451748 4 1 0 2.535586 -1.685698 -0.600200 5 6 0 0.982646 -0.314871 -0.047742 6 6 0 -0.460697 0.058456 -0.483315 7 1 0 -0.373445 0.461185 -1.497052 8 6 0 -1.174606 1.071702 0.397156 9 1 0 -0.504807 1.917763 0.547404 10 1 0 -1.344271 0.633514 1.381362 11 6 0 -2.490565 1.544410 -0.206713 12 1 0 -3.180485 0.715691 -0.369381 13 1 0 -2.327508 2.026587 -1.171696 14 1 0 -2.978984 2.264884 0.448127 15 6 0 1.203983 -0.429441 1.446329 16 1 0 0.564918 -1.217715 1.837699 17 1 0 0.972644 0.500013 1.958719 18 1 0 2.244252 -0.684736 1.646370 19 8 0 1.852054 0.756067 -0.595345 20 8 0 1.847389 1.862443 0.083366 21 8 0 -1.253318 -1.097409 -0.732823 22 8 0 -1.505942 -1.780453 0.494494 23 1 0 -2.440850 -1.595895 0.628442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089239 0.000000 3 H 1.763884 1.087002 0.000000 4 H 1.772195 1.089128 1.771809 0.000000 5 C 2.163646 1.517265 2.145813 2.143829 0.000000 6 C 2.705730 2.529574 2.843946 3.468926 1.553170 7 H 2.571703 2.814890 3.332315 3.725039 2.131137 8 C 4.200360 3.906338 4.166129 4.729006 2.602739 9 H 4.518845 4.204936 4.678641 4.852414 2.747975 10 H 4.682957 4.170836 4.227290 4.935446 2.890729 11 C 5.115447 5.058037 5.243563 5.987539 3.942764 12 H 5.208375 5.189844 5.172209 6.204306 4.300833 13 H 5.078733 5.227807 5.560692 6.144701 4.207471 14 H 6.127610 5.988053 6.169220 6.864152 4.753476 15 C 3.463993 2.514125 2.765202 2.745839 1.514716 16 H 3.785162 2.800659 2.612446 3.169526 2.131787 17 H 4.301664 3.462463 3.787918 3.710551 2.165645 18 H 3.708990 2.697289 3.023974 2.476667 2.144404 19 O 2.592181 2.338378 3.311720 2.535638 1.484132 20 O 3.870672 3.535949 4.413643 3.678340 2.346415 21 O 2.831021 2.763070 2.569563 3.836596 2.466017 22 O 3.696184 3.253349 2.691434 4.188232 2.938541 23 H 4.513970 4.163798 3.635401 5.126650 3.717334 6 7 8 9 10 6 C 0.000000 7 H 1.094288 0.000000 8 C 1.520382 2.145370 0.000000 9 H 2.126347 2.513698 1.089506 0.000000 10 H 2.142059 3.042609 1.090622 1.746276 0.000000 11 C 2.530796 2.705651 1.523108 2.156692 2.160023 12 H 2.800390 3.035768 2.176666 3.073228 2.538412 13 H 2.798640 2.524817 2.168475 2.507865 3.070099 14 H 3.475296 3.718318 2.163808 2.500381 2.490900 15 C 2.594751 3.456152 3.001979 3.039308 2.761827 16 H 2.840354 3.849649 3.215982 3.555333 2.698202 17 H 2.865829 3.708884 2.715878 2.486903 2.391498 18 H 3.522023 4.248127 4.041559 3.941834 3.832168 19 O 2.418270 2.419272 3.200836 2.865346 3.760170 20 O 2.983749 3.064857 3.139456 2.398169 3.658107 21 O 1.423561 1.946134 2.447058 3.360136 2.733888 22 O 2.330286 3.205268 2.872986 3.831693 2.576803 23 H 2.809606 3.608804 2.961916 4.012558 2.596082 11 12 13 14 15 11 C 0.000000 12 H 1.090517 0.000000 13 H 1.090997 1.757762 0.000000 14 H 1.089244 1.763214 1.762111 0.000000 15 C 4.503145 4.881771 5.035628 5.074742 0.000000 16 H 4.598362 4.757868 5.286594 5.159327 1.087636 17 H 4.215884 4.766031 4.798013 4.583888 1.086252 18 H 5.551711 5.954177 6.016125 6.117045 1.089657 19 O 4.430672 5.037771 4.406261 5.167620 2.448236 20 O 4.359258 5.176827 4.362555 4.856839 2.743058 21 O 2.964250 2.670841 3.332543 3.959493 3.351599 22 O 3.537780 3.127476 4.236120 4.305434 3.174101 23 H 3.249841 2.624146 4.046692 3.902271 3.913357 16 17 18 19 20 16 H 0.000000 17 H 1.769598 0.000000 18 H 1.772241 1.765836 0.000000 19 O 3.387070 2.713332 2.693514 0.000000 20 O 3.769588 2.477568 3.014731 1.297975 0.000000 21 O 3.150879 3.840712 4.250160 3.619062 4.363631 22 O 2.531667 3.672584 4.073251 4.347163 4.968354 23 H 3.261895 4.220712 4.880222 5.045632 5.535901 21 22 23 21 O 0.000000 22 O 1.427121 0.000000 23 H 1.873969 0.962318 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.317662 -1.479980 -1.809862 2 6 0 1.474109 -1.554864 -0.734521 3 1 0 0.934952 -2.425978 -0.371145 4 1 0 2.537488 -1.689661 -0.541504 5 6 0 0.981730 -0.309356 -0.021525 6 6 0 -0.463443 0.048680 -0.463817 7 1 0 -0.379165 0.425452 -1.487734 8 6 0 -1.178576 1.082262 0.391669 9 1 0 -0.510873 1.933743 0.518852 10 1 0 -1.345222 0.669057 1.387133 11 6 0 -2.496950 1.535669 -0.221658 12 1 0 -3.184846 0.701149 -0.361665 13 1 0 -2.337001 1.993324 -1.199023 14 1 0 -2.986189 2.271396 0.415370 15 6 0 1.206108 -0.384868 1.474576 16 1 0 0.569964 -1.164574 1.887288 17 1 0 0.973106 0.556812 1.963343 18 1 0 2.247450 -0.632076 1.679143 19 8 0 1.847141 0.749535 -0.598119 20 8 0 1.840618 1.872977 0.051937 21 8 0 -1.253282 -1.115392 -0.682030 22 8 0 -1.501758 -1.767348 0.562914 23 1 0 -2.436933 -1.581978 0.693844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6200174 1.1293233 0.8333844 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 618.2215207102 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 = 618.2048097445 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000359 0.000153 -0.000392 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180757099 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000504 -0.000015417 0.000024307 2 6 -0.000000655 -0.000020437 -0.000045358 3 1 0.000020325 0.000004170 -0.000007687 4 1 -0.000032407 0.000005885 0.000000095 5 6 -0.000042617 0.000010030 -0.000122355 6 6 0.000014578 -0.000036719 0.000097516 7 1 0.000006624 -0.000013693 -0.000019551 8 6 -0.000005745 0.000017479 0.000047887 9 1 -0.000042260 -0.000028497 -0.000010828 10 1 -0.000001750 -0.000003430 -0.000025516 11 6 -0.000043243 0.000010172 -0.000020880 12 1 0.000029428 0.000025197 0.000023255 13 1 -0.000002394 0.000001192 0.000027898 14 1 0.000007788 -0.000016448 -0.000026182 15 6 0.000025870 -0.000009544 0.000045722 16 1 0.000023626 0.000026888 0.000016225 17 1 -0.000006806 -0.000004302 -0.000012054 18 1 -0.000040433 -0.000008108 0.000001686 19 8 -0.000001937 0.000264733 0.000230659 20 8 0.000045390 -0.000247078 -0.000193748 21 8 0.000034676 0.000031504 -0.000058751 22 8 -0.000109191 0.000008612 0.000064693 23 1 0.000120628 -0.000002188 -0.000037034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264733 RMS 0.000067429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311607 RMS 0.000040560 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.68D-06 DEPred=-1.57D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 8.4853D-01 9.5707D-02 Trust test= 1.07D+00 RLast= 3.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00114 0.00316 0.00360 0.00377 0.00433 Eigenvalues --- 0.00581 0.00775 0.01405 0.03503 0.03712 Eigenvalues --- 0.04105 0.04766 0.04836 0.05416 0.05506 Eigenvalues --- 0.05625 0.05628 0.05755 0.05880 0.07327 Eigenvalues --- 0.07780 0.08075 0.08383 0.12200 0.15446 Eigenvalues --- 0.15743 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16019 0.16020 0.16154 0.16396 0.17238 Eigenvalues --- 0.17942 0.18472 0.22166 0.22975 0.25967 Eigenvalues --- 0.26944 0.29069 0.29137 0.29879 0.30241 Eigenvalues --- 0.30869 0.33803 0.33937 0.34092 0.34155 Eigenvalues --- 0.34178 0.34218 0.34252 0.34322 0.34399 Eigenvalues --- 0.34528 0.34565 0.34987 0.35664 0.38138 Eigenvalues --- 0.44893 0.53159 0.65903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.91970155D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18642 -0.12050 -0.08735 0.03360 -0.01217 Iteration 1 RMS(Cart)= 0.00343368 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00003 -0.00004 -0.00006 -0.00010 2.05826 R2 2.05414 -0.00002 -0.00002 -0.00003 -0.00005 2.05409 R3 2.05815 -0.00003 -0.00001 -0.00007 -0.00009 2.05807 R4 2.86721 0.00003 -0.00001 0.00016 0.00015 2.86736 R5 2.93507 -0.00003 0.00008 -0.00016 -0.00008 2.93498 R6 2.86240 0.00005 0.00001 0.00025 0.00026 2.86266 R7 2.80460 0.00002 -0.00020 -0.00005 -0.00025 2.80435 R8 2.06790 0.00001 -0.00003 0.00005 0.00001 2.06792 R9 2.87311 0.00004 -0.00006 0.00014 0.00008 2.87319 R10 2.69014 -0.00005 0.00003 -0.00008 -0.00005 2.69009 R11 2.05887 -0.00005 -0.00005 -0.00009 -0.00013 2.05873 R12 2.06098 -0.00002 -0.00003 -0.00003 -0.00006 2.06092 R13 2.87826 0.00001 -0.00006 0.00005 -0.00001 2.87825 R14 2.06078 -0.00004 -0.00002 -0.00010 -0.00011 2.06066 R15 2.06169 -0.00002 -0.00002 -0.00005 -0.00007 2.06162 R16 2.05837 -0.00003 -0.00002 -0.00007 -0.00008 2.05829 R17 2.05533 -0.00003 -0.00002 -0.00005 -0.00007 2.05526 R18 2.05272 -0.00001 0.00001 0.00001 0.00002 2.05274 R19 2.05915 -0.00004 -0.00002 -0.00009 -0.00011 2.05904 R20 2.45282 -0.00031 0.00013 -0.00039 -0.00026 2.45256 R21 2.69687 0.00002 -0.00001 0.00000 -0.00001 2.69686 R22 1.81852 -0.00012 -0.00004 -0.00017 -0.00022 1.81830 A1 1.89007 -0.00001 0.00001 -0.00004 -0.00002 1.89005 A2 1.90044 0.00000 0.00003 0.00003 0.00006 1.90050 A3 1.94001 0.00002 0.00005 0.00019 0.00024 1.94025 A4 1.90271 -0.00001 -0.00002 -0.00010 -0.00013 1.90258 A5 1.91750 0.00002 0.00000 0.00012 0.00012 1.91762 A6 1.91257 -0.00001 -0.00007 -0.00020 -0.00027 1.91230 A7 1.93624 -0.00003 0.00004 -0.00002 0.00002 1.93626 A8 1.95536 0.00004 -0.00006 0.00015 0.00009 1.95545 A9 1.78635 -0.00002 -0.00010 -0.00002 -0.00012 1.78623 A10 2.01594 -0.00002 -0.00011 -0.00025 -0.00036 2.01559 A11 1.84155 0.00005 0.00050 0.00032 0.00082 1.84238 A12 1.91020 -0.00002 -0.00024 -0.00015 -0.00040 1.90980 A13 1.84852 -0.00003 0.00008 -0.00010 -0.00001 1.84850 A14 2.01988 0.00008 0.00014 0.00025 0.00038 2.02026 A15 1.95132 -0.00004 -0.00015 -0.00017 -0.00032 1.95100 A16 1.90567 0.00000 0.00001 0.00022 0.00023 1.90591 A17 1.75265 0.00000 0.00006 -0.00021 -0.00014 1.75250 A18 1.96186 -0.00003 -0.00013 -0.00005 -0.00018 1.96168 A19 1.88464 0.00001 -0.00011 0.00002 -0.00009 1.88455 A20 1.90487 -0.00001 0.00000 -0.00004 -0.00003 1.90483 A21 1.96376 0.00002 0.00003 0.00009 0.00012 1.96388 A22 1.85792 0.00001 0.00007 0.00005 0.00012 1.85804 A23 1.92285 -0.00001 0.00002 -0.00011 -0.00010 1.92275 A24 1.92631 0.00000 -0.00001 -0.00001 -0.00002 1.92629 A25 1.94970 -0.00002 0.00004 -0.00006 -0.00002 1.94968 A26 1.93768 0.00000 -0.00001 0.00005 0.00005 1.93773 A27 1.93301 0.00001 0.00000 0.00004 0.00004 1.93305 A28 1.87389 0.00001 -0.00004 0.00009 0.00005 1.87394 A29 1.88457 0.00000 -0.00001 -0.00005 -0.00006 1.88451 A30 1.88224 -0.00001 0.00001 -0.00007 -0.00006 1.88218 A31 1.90064 0.00004 0.00009 0.00028 0.00037 1.90100 A32 1.94920 -0.00002 -0.00024 -0.00027 -0.00052 1.94868 A33 1.91591 0.00001 0.00002 0.00011 0.00012 1.91603 A34 1.90209 -0.00001 0.00005 -0.00007 -0.00001 1.90208 A35 1.90189 -0.00002 0.00000 -0.00014 -0.00014 1.90175 A36 1.89356 0.00001 0.00009 0.00009 0.00018 1.89374 A37 2.00428 0.00014 -0.00011 0.00037 0.00026 2.00454 A38 1.91393 -0.00005 -0.00003 -0.00024 -0.00027 1.91366 A39 1.77204 -0.00005 0.00007 -0.00028 -0.00021 1.77183 D1 0.87310 0.00001 -0.00080 -0.00110 -0.00191 0.87120 D2 -3.12878 0.00000 -0.00097 -0.00133 -0.00230 -3.13108 D3 -1.08418 -0.00002 -0.00134 -0.00145 -0.00279 -1.08697 D4 -1.21859 0.00001 -0.00085 -0.00126 -0.00211 -1.22070 D5 1.06271 0.00000 -0.00102 -0.00148 -0.00250 1.06021 D6 3.10731 -0.00002 -0.00139 -0.00161 -0.00299 3.10432 D7 2.97451 0.00002 -0.00078 -0.00108 -0.00185 2.97265 D8 -1.02737 0.00000 -0.00094 -0.00131 -0.00225 -1.02962 D9 1.01723 -0.00002 -0.00131 -0.00143 -0.00274 1.01449 D10 -1.25373 0.00001 -0.00095 -0.00303 -0.00398 -1.25771 D11 2.91561 -0.00002 -0.00111 -0.00339 -0.00451 2.91110 D12 0.63919 -0.00001 -0.00090 -0.00339 -0.00429 0.63490 D13 2.78020 0.00000 -0.00081 -0.00301 -0.00382 2.77638 D14 0.66635 -0.00003 -0.00097 -0.00338 -0.00434 0.66200 D15 -1.61007 -0.00003 -0.00076 -0.00337 -0.00413 -1.61420 D16 0.66811 0.00001 -0.00080 -0.00290 -0.00369 0.66442 D17 -1.44574 -0.00002 -0.00096 -0.00326 -0.00422 -1.44996 D18 2.56103 -0.00002 -0.00074 -0.00326 -0.00400 2.55702 D19 -1.17036 0.00000 -0.00166 -0.00155 -0.00320 -1.17357 D20 3.01139 0.00000 -0.00163 -0.00148 -0.00310 3.00829 D21 0.91046 0.00000 -0.00160 -0.00148 -0.00308 0.90738 D22 1.06947 -0.00002 -0.00175 -0.00165 -0.00341 1.06606 D23 -1.03196 -0.00002 -0.00172 -0.00159 -0.00331 -1.03527 D24 -3.13289 -0.00002 -0.00169 -0.00159 -0.00328 -3.13617 D25 -3.13917 0.00001 -0.00136 -0.00152 -0.00288 3.14114 D26 1.04258 0.00001 -0.00133 -0.00145 -0.00278 1.03980 D27 -1.05835 0.00001 -0.00130 -0.00145 -0.00275 -1.06110 D28 -2.88573 -0.00001 -0.00131 -0.00503 -0.00634 -2.89207 D29 1.37057 0.00001 -0.00150 -0.00512 -0.00662 1.36394 D30 -0.80906 0.00002 -0.00154 -0.00493 -0.00647 -0.81553 D31 0.86260 0.00001 0.00075 0.00061 0.00136 0.86396 D32 -1.15027 0.00001 0.00073 0.00056 0.00128 -1.14898 D33 2.98846 0.00001 0.00071 0.00054 0.00125 2.98970 D34 -1.22022 0.00000 0.00054 0.00041 0.00095 -1.21927 D35 3.05010 -0.00001 0.00052 0.00035 0.00087 3.05097 D36 0.90564 -0.00001 0.00050 0.00033 0.00084 0.90648 D37 3.13396 0.00000 0.00053 0.00055 0.00108 3.13504 D38 1.12110 0.00000 0.00051 0.00050 0.00100 1.12210 D39 -1.02337 0.00000 0.00049 0.00048 0.00097 -1.02240 D40 1.20018 0.00004 -0.00032 0.00106 0.00074 1.20092 D41 -3.12912 0.00000 -0.00025 0.00079 0.00054 -3.12858 D42 -1.10576 -0.00001 -0.00026 0.00091 0.00066 -1.10511 D43 1.03601 0.00000 0.00021 0.00043 0.00063 1.03665 D44 -1.05512 -0.00001 0.00023 0.00032 0.00056 -1.05456 D45 3.13750 -0.00001 0.00022 0.00035 0.00057 3.13808 D46 3.14003 0.00001 0.00009 0.00043 0.00053 3.14056 D47 1.04890 0.00000 0.00012 0.00033 0.00045 1.04935 D48 -1.04167 0.00000 0.00011 0.00036 0.00047 -1.04120 D49 -1.09637 0.00001 0.00018 0.00042 0.00061 -1.09577 D50 3.09568 0.00000 0.00021 0.00032 0.00053 3.09621 D51 1.00512 0.00000 0.00020 0.00034 0.00055 1.00567 D52 1.89458 -0.00001 -0.00117 -0.00130 -0.00247 1.89211 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.012361 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-4.858036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.316277 -1.443924 -1.863313 2 6 0 1.472095 -1.544494 -0.790033 3 1 0 0.930388 -2.422389 -0.447437 4 1 0 2.534948 -1.686881 -0.599850 5 6 0 0.983333 -0.314647 -0.047796 6 6 0 -0.459553 0.059840 -0.483733 7 1 0 -0.371370 0.464888 -1.496471 8 6 0 -1.174846 1.070606 0.398537 9 1 0 -0.505948 1.916953 0.550661 10 1 0 -1.344463 0.630221 1.381735 11 6 0 -2.491024 1.543390 -0.204786 12 1 0 -3.180318 0.714502 -0.368844 13 1 0 -2.328188 2.027253 -1.168923 14 1 0 -2.980059 2.262441 0.451085 15 6 0 1.204128 -0.427498 1.446624 16 1 0 0.561627 -1.212035 1.839768 17 1 0 0.976789 0.504157 1.956829 18 1 0 2.243165 -0.687034 1.647295 19 8 0 1.854859 0.754022 -0.596109 20 8 0 1.846252 1.863737 0.076825 21 8 0 -1.251607 -1.095595 -0.736860 22 8 0 -1.505810 -1.780959 0.488830 23 1 0 -2.440278 -1.594812 0.622826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089185 0.000000 3 H 1.763805 1.086977 0.000000 4 H 1.772152 1.089082 1.771670 0.000000 5 C 2.163843 1.517342 2.145948 2.143664 0.000000 6 C 2.705202 2.529619 2.845121 3.468652 1.553126 7 H 2.574158 2.816919 3.336377 3.725684 2.131092 8 C 4.200538 3.906116 4.165177 4.728962 2.603051 9 H 4.521423 4.206154 4.678584 4.853693 2.748844 10 H 4.681020 4.168807 4.223652 4.934112 2.890496 11 C 5.115691 5.058049 5.243314 5.987580 3.943109 12 H 5.206881 5.188970 5.171476 6.203569 4.300954 13 H 5.080687 5.229062 5.562210 6.145627 4.208039 14 H 6.127975 5.987888 6.168190 6.864175 4.753813 15 C 3.464301 2.514383 2.764415 2.746850 1.514853 16 H 3.786302 2.802737 2.613858 3.173518 2.132145 17 H 4.301599 3.462304 3.787785 3.710136 2.165411 18 H 3.708958 2.696359 3.020387 2.476790 2.144570 19 O 2.593616 2.338224 3.311546 2.533879 1.484000 20 O 3.871128 3.536591 4.414129 3.679549 2.346384 21 O 2.825643 2.760959 2.570068 3.834891 2.465694 22 O 3.689220 3.249511 2.687580 4.185905 2.938345 23 H 4.507256 4.159972 3.632043 5.124089 3.716137 6 7 8 9 10 6 C 0.000000 7 H 1.094294 0.000000 8 C 1.520425 2.145583 0.000000 9 H 2.126262 2.513435 1.089435 0.000000 10 H 2.142048 3.042748 1.090590 1.746273 0.000000 11 C 2.530930 2.706391 1.523105 2.156566 2.159984 12 H 2.800776 3.037110 2.176603 3.073049 2.538108 13 H 2.798571 2.525354 2.168479 2.507926 3.070060 14 H 3.475383 3.718794 2.163799 2.500100 2.491069 15 C 2.594534 3.455482 3.000386 3.037031 2.760125 16 H 2.838861 3.848772 3.209818 3.548531 2.690144 17 H 2.866502 3.707338 2.716371 2.484313 2.394752 18 H 3.521900 4.248056 4.041224 3.942204 3.831025 19 O 2.418888 2.418749 3.204475 2.870696 3.763356 20 O 2.980773 3.057759 3.139998 2.400041 3.661285 21 O 1.423536 1.946004 2.446926 3.359935 2.734137 22 O 2.330037 3.205028 2.872127 3.831201 2.576257 23 H 2.808134 3.607515 2.959067 4.009904 2.593747 11 12 13 14 15 11 C 0.000000 12 H 1.090456 0.000000 13 H 1.090962 1.757716 0.000000 14 H 1.089199 1.763094 1.762008 0.000000 15 C 4.501745 4.880928 5.034297 5.072897 0.000000 16 H 4.592521 4.753069 5.281689 5.152083 1.087597 17 H 4.216434 4.768075 4.797189 4.584264 1.086265 18 H 5.551355 5.953427 6.016287 6.116567 1.089599 19 O 4.434291 5.040458 4.409888 5.171883 2.447897 20 O 4.358198 5.175497 4.359424 4.857192 2.745621 21 O 2.963697 2.670545 3.331349 3.959187 3.353296 22 O 3.535965 3.125205 4.234021 4.303942 3.176947 23 H 3.245894 2.619924 4.042559 3.898622 3.914455 16 17 18 19 20 16 H 0.000000 17 H 1.769569 0.000000 18 H 1.772073 1.765915 0.000000 19 O 3.386935 2.711260 2.694492 0.000000 20 O 3.770756 2.477668 3.021647 1.297838 0.000000 21 O 3.152839 3.844596 4.250241 3.618152 4.360787 22 O 2.534365 3.679684 4.073515 4.347105 4.968891 23 H 3.261733 4.226296 4.879368 5.044901 5.534801 21 22 23 21 O 0.000000 22 O 1.427116 0.000000 23 H 1.873740 0.962204 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.315476 -1.484997 -1.805513 2 6 0 1.473288 -1.556694 -0.730209 3 1 0 0.934680 -2.426767 -0.363614 4 1 0 2.536851 -1.690954 -0.538094 5 6 0 0.982130 -0.309047 -0.019948 6 6 0 -0.462528 0.049642 -0.463237 7 1 0 -0.377130 0.428008 -1.486479 8 6 0 -1.179357 1.081339 0.393179 9 1 0 -0.512682 1.933327 0.521753 10 1 0 -1.346133 0.666633 1.387961 11 6 0 -2.497860 1.534225 -0.220248 12 1 0 -3.185000 0.699317 -0.361180 13 1 0 -2.337961 1.992880 -1.197114 14 1 0 -2.987942 2.268970 0.417187 15 6 0 1.205622 -0.381694 1.476565 16 1 0 0.566029 -1.157394 1.891389 17 1 0 0.976385 0.562476 1.962328 18 1 0 2.245727 -0.632854 1.682302 19 8 0 1.849674 0.747235 -0.597782 20 8 0 1.838908 1.874334 0.045580 21 8 0 -1.251620 -1.114349 -0.684399 22 8 0 -1.501885 -1.767776 0.559410 23 1 0 -2.436676 -1.580827 0.689989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6203947 1.1293921 0.8333988 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 618.2442781107 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 = 618.2275622944 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000351 0.000119 -0.000076 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180757513 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001729 0.000001109 0.000005903 2 6 0.000013800 0.000019272 -0.000001952 3 1 0.000001197 0.000002723 0.000002554 4 1 0.000003722 -0.000000394 0.000003985 5 6 -0.000056292 -0.000044433 -0.000023636 6 6 -0.000007809 -0.000022099 -0.000000982 7 1 0.000001972 0.000015753 -0.000007889 8 6 0.000008630 0.000022210 0.000014777 9 1 -0.000005372 -0.000001005 -0.000006493 10 1 0.000000160 -0.000000310 -0.000003699 11 6 -0.000016228 -0.000001261 -0.000019529 12 1 -0.000002326 0.000000726 0.000003776 13 1 0.000002821 0.000001994 0.000006618 14 1 0.000001726 0.000000491 0.000000216 15 6 0.000034345 0.000019661 -0.000021853 16 1 -0.000001364 -0.000005193 0.000011047 17 1 -0.000003312 0.000010996 0.000000711 18 1 -0.000003385 -0.000005614 0.000006563 19 8 0.000048917 0.000166603 0.000083990 20 8 -0.000004614 -0.000178637 -0.000074448 21 8 0.000004341 0.000033806 -0.000012313 22 8 -0.000019657 -0.000023933 0.000025636 23 1 0.000000459 -0.000012467 0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178637 RMS 0.000035923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190609 RMS 0.000022131 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.15D-07 DEPred=-4.86D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 2.10D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00118 0.00317 0.00372 0.00377 0.00434 Eigenvalues --- 0.00590 0.00798 0.01427 0.03503 0.03754 Eigenvalues --- 0.04116 0.04773 0.04842 0.05415 0.05507 Eigenvalues --- 0.05622 0.05629 0.05746 0.05877 0.07403 Eigenvalues --- 0.07754 0.08131 0.08381 0.12195 0.15247 Eigenvalues --- 0.15808 0.15998 0.16000 0.16003 0.16013 Eigenvalues --- 0.16020 0.16028 0.16189 0.16498 0.17272 Eigenvalues --- 0.17851 0.18509 0.22157 0.22852 0.26485 Eigenvalues --- 0.27611 0.29128 0.29373 0.29915 0.30397 Eigenvalues --- 0.31705 0.33782 0.33844 0.34085 0.34148 Eigenvalues --- 0.34181 0.34211 0.34264 0.34373 0.34390 Eigenvalues --- 0.34487 0.34596 0.35206 0.36214 0.37922 Eigenvalues --- 0.45265 0.53023 0.61381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.89058144D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82317 0.29135 -0.16868 0.03135 0.02281 Iteration 1 RMS(Cart)= 0.00059203 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 -0.00001 -0.00002 -0.00001 -0.00003 2.05823 R2 2.05409 0.00000 -0.00002 0.00000 -0.00002 2.05407 R3 2.05807 0.00000 -0.00001 0.00001 -0.00001 2.05806 R4 2.86736 -0.00002 0.00001 -0.00007 -0.00006 2.86730 R5 2.93498 0.00003 0.00001 0.00004 0.00005 2.93503 R6 2.86266 0.00000 -0.00006 0.00007 0.00002 2.86267 R7 2.80435 0.00001 -0.00007 0.00012 0.00005 2.80440 R8 2.06792 0.00001 -0.00001 0.00004 0.00003 2.06794 R9 2.87319 0.00002 -0.00003 0.00006 0.00004 2.87323 R10 2.69009 0.00001 -0.00003 0.00002 -0.00001 2.69008 R11 2.05873 -0.00001 -0.00002 0.00000 -0.00002 2.05871 R12 2.06092 0.00000 -0.00001 -0.00002 -0.00003 2.06089 R13 2.87825 0.00002 -0.00001 0.00004 0.00003 2.87828 R14 2.06066 0.00000 -0.00001 -0.00001 -0.00002 2.06064 R15 2.06162 0.00000 -0.00002 -0.00001 -0.00003 2.06159 R16 2.05829 0.00000 -0.00002 0.00000 -0.00002 2.05827 R17 2.05526 0.00001 -0.00001 0.00002 0.00001 2.05527 R18 2.05274 0.00001 -0.00001 0.00002 0.00001 2.05275 R19 2.05904 0.00000 -0.00001 -0.00001 -0.00002 2.05902 R20 2.45256 -0.00019 -0.00005 -0.00026 -0.00031 2.45224 R21 2.69686 0.00005 -0.00006 0.00015 0.00009 2.69694 R22 1.81830 0.00000 -0.00003 -0.00001 -0.00004 1.81826 A1 1.89005 0.00000 -0.00001 0.00003 0.00002 1.89007 A2 1.90050 0.00000 -0.00001 0.00005 0.00004 1.90053 A3 1.94025 0.00000 -0.00001 0.00002 0.00000 1.94025 A4 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A5 1.91762 0.00000 0.00001 -0.00002 0.00000 1.91762 A6 1.91230 0.00000 0.00003 -0.00008 -0.00005 1.91225 A7 1.93626 0.00000 0.00005 0.00009 0.00013 1.93640 A8 1.95545 0.00001 0.00000 0.00003 0.00002 1.95548 A9 1.78623 -0.00001 0.00005 -0.00014 -0.00009 1.78613 A10 2.01559 0.00000 -0.00002 0.00005 0.00003 2.01562 A11 1.84238 0.00002 0.00000 0.00013 0.00013 1.84251 A12 1.90980 -0.00003 -0.00006 -0.00019 -0.00025 1.90955 A13 1.84850 0.00000 0.00002 -0.00006 -0.00003 1.84847 A14 2.02026 0.00002 -0.00006 0.00017 0.00011 2.02037 A15 1.95100 -0.00001 0.00000 0.00002 0.00002 1.95102 A16 1.90591 -0.00001 -0.00001 -0.00012 -0.00013 1.90578 A17 1.75250 0.00001 0.00013 -0.00015 -0.00003 1.75247 A18 1.96168 -0.00001 -0.00005 0.00007 0.00002 1.96171 A19 1.88455 0.00000 -0.00003 0.00007 0.00004 1.88458 A20 1.90483 0.00000 0.00000 -0.00002 -0.00002 1.90481 A21 1.96388 -0.00001 0.00002 -0.00005 -0.00004 1.96385 A22 1.85804 0.00000 -0.00002 0.00008 0.00006 1.85810 A23 1.92275 0.00000 0.00002 -0.00004 -0.00002 1.92273 A24 1.92629 0.00000 0.00001 -0.00002 -0.00001 1.92628 A25 1.94968 0.00000 0.00000 -0.00001 -0.00001 1.94967 A26 1.93773 0.00000 -0.00001 0.00001 0.00000 1.93773 A27 1.93305 0.00000 0.00003 -0.00005 -0.00002 1.93303 A28 1.87394 0.00000 -0.00002 0.00008 0.00006 1.87400 A29 1.88451 0.00000 0.00000 -0.00001 -0.00001 1.88450 A30 1.88218 0.00000 0.00000 -0.00002 -0.00002 1.88216 A31 1.90100 0.00001 -0.00005 0.00014 0.00009 1.90109 A32 1.94868 -0.00001 0.00005 -0.00013 -0.00008 1.94860 A33 1.91603 0.00001 0.00000 0.00006 0.00006 1.91609 A34 1.90208 0.00000 -0.00001 -0.00002 -0.00002 1.90206 A35 1.90175 -0.00001 0.00001 -0.00008 -0.00006 1.90169 A36 1.89374 0.00000 -0.00001 0.00002 0.00001 1.89375 A37 2.00454 -0.00006 -0.00003 -0.00010 -0.00013 2.00441 A38 1.91366 0.00005 0.00013 -0.00007 0.00006 1.91372 A39 1.77183 0.00002 0.00026 -0.00029 -0.00003 1.77180 D1 0.87120 0.00001 0.00015 -0.00030 -0.00016 0.87104 D2 -3.13108 0.00001 0.00015 -0.00013 0.00002 -3.13106 D3 -1.08697 -0.00002 0.00011 -0.00042 -0.00031 -1.08728 D4 -1.22070 0.00001 0.00016 -0.00034 -0.00018 -1.22088 D5 1.06021 0.00001 0.00017 -0.00017 0.00000 1.06021 D6 3.10432 -0.00002 0.00012 -0.00046 -0.00034 3.10398 D7 2.97265 0.00001 0.00015 -0.00029 -0.00014 2.97251 D8 -1.02962 0.00001 0.00015 -0.00011 0.00004 -1.02959 D9 1.01449 -0.00002 0.00010 -0.00040 -0.00030 1.01419 D10 -1.25771 0.00000 0.00045 0.00011 0.00056 -1.25715 D11 2.91110 0.00001 0.00048 0.00020 0.00068 2.91178 D12 0.63490 0.00000 0.00061 -0.00009 0.00052 0.63542 D13 2.77638 -0.00001 0.00043 -0.00006 0.00037 2.77675 D14 0.66200 -0.00001 0.00046 0.00003 0.00049 0.66250 D15 -1.61420 -0.00001 0.00059 -0.00025 0.00034 -1.61386 D16 0.66442 0.00001 0.00052 0.00005 0.00058 0.66499 D17 -1.44996 0.00001 0.00056 0.00014 0.00070 -1.44926 D18 2.55702 0.00001 0.00068 -0.00014 0.00054 2.55756 D19 -1.17357 -0.00001 0.00020 -0.00063 -0.00043 -1.17399 D20 3.00829 -0.00001 0.00021 -0.00062 -0.00041 3.00788 D21 0.90738 -0.00001 0.00018 -0.00060 -0.00042 0.90697 D22 1.06606 0.00000 0.00024 -0.00042 -0.00019 1.06588 D23 -1.03527 0.00000 0.00025 -0.00042 -0.00017 -1.03544 D24 -3.13617 0.00000 0.00022 -0.00040 -0.00017 -3.13635 D25 3.14114 0.00001 0.00018 -0.00036 -0.00018 3.14096 D26 1.03980 0.00001 0.00019 -0.00035 -0.00016 1.03964 D27 -1.06110 0.00001 0.00016 -0.00033 -0.00017 -1.06127 D28 -2.89207 0.00002 0.00122 0.00011 0.00133 -2.89074 D29 1.36394 0.00001 0.00115 0.00002 0.00117 1.36511 D30 -0.81553 0.00001 0.00122 -0.00002 0.00120 -0.81433 D31 0.86396 0.00000 0.00011 0.00020 0.00032 0.86427 D32 -1.14898 0.00000 0.00015 0.00008 0.00023 -1.14875 D33 2.98970 0.00000 0.00013 0.00016 0.00029 2.98999 D34 -1.21927 0.00000 0.00013 0.00025 0.00038 -1.21889 D35 3.05097 0.00000 0.00016 0.00013 0.00030 3.05127 D36 0.90648 0.00000 0.00014 0.00021 0.00035 0.90682 D37 3.13504 0.00001 0.00001 0.00047 0.00047 3.13552 D38 1.12210 0.00000 0.00004 0.00035 0.00039 1.12249 D39 -1.02240 0.00000 0.00002 0.00042 0.00044 -1.02195 D40 1.20092 0.00000 -0.00027 0.00002 -0.00025 1.20067 D41 -3.12858 0.00000 -0.00018 -0.00011 -0.00029 -3.12887 D42 -1.10511 -0.00002 -0.00015 -0.00030 -0.00045 -1.10555 D43 1.03665 0.00000 -0.00006 0.00010 0.00004 1.03669 D44 -1.05456 0.00000 -0.00003 -0.00001 -0.00003 -1.05459 D45 3.13808 0.00000 -0.00004 0.00005 0.00001 3.13808 D46 3.14056 0.00000 -0.00007 0.00011 0.00004 3.14060 D47 1.04935 0.00000 -0.00004 0.00001 -0.00003 1.04932 D48 -1.04120 0.00000 -0.00006 0.00007 0.00001 -1.04119 D49 -1.09577 0.00000 -0.00008 0.00018 0.00010 -1.09566 D50 3.09621 0.00000 -0.00004 0.00007 0.00003 3.09624 D51 1.00567 0.00000 -0.00006 0.00013 0.00007 1.00573 D52 1.89211 0.00001 -0.00006 0.00186 0.00180 1.89391 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002731 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.132224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.316284 -1.443578 -1.863513 2 6 0 1.472190 -1.544286 -0.790273 3 1 0 0.930709 -2.422345 -0.447766 4 1 0 2.535079 -1.686446 -0.600142 5 6 0 0.983230 -0.314689 -0.047821 6 6 0 -0.459701 0.059867 -0.483640 7 1 0 -0.371589 0.464643 -1.496508 8 6 0 -1.174824 1.071072 0.398300 9 1 0 -0.505990 1.917573 0.549766 10 1 0 -1.344161 0.631173 1.381748 11 6 0 -2.491217 1.543402 -0.204950 12 1 0 -3.180480 0.714367 -0.368321 13 1 0 -2.328671 2.026763 -1.169373 14 1 0 -2.980121 2.262772 0.450653 15 6 0 1.204163 -0.427691 1.446576 16 1 0 0.561580 -1.212116 1.839821 17 1 0 0.977025 0.504005 1.956803 18 1 0 2.243149 -0.687432 1.647181 19 8 0 1.854878 0.754099 -0.595780 20 8 0 1.847253 1.862949 0.078270 21 8 0 -1.251940 -1.095515 -0.736404 22 8 0 -1.505830 -1.780848 0.489422 23 1 0 -2.440619 -1.596000 0.622812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089171 0.000000 3 H 1.763800 1.086968 0.000000 4 H 1.772160 1.089079 1.771657 0.000000 5 C 2.163805 1.517309 2.145910 2.143598 0.000000 6 C 2.705276 2.529730 2.845330 3.468701 1.553151 7 H 2.573891 2.816751 3.336247 3.725504 2.131100 8 C 4.200581 3.906339 4.165700 4.729078 2.603181 9 H 4.521276 4.206348 4.679109 4.853797 2.749159 10 H 4.681269 4.169188 4.224468 4.934344 2.890514 11 C 5.115657 5.058164 5.243633 5.987633 3.943219 12 H 5.207035 5.189114 5.171765 6.203650 4.300948 13 H 5.080432 5.229020 5.562269 6.145568 4.208201 14 H 6.127927 5.988043 6.168636 6.864250 4.753938 15 C 3.464287 2.514382 2.764408 2.746790 1.514861 16 H 3.786533 2.803024 2.614185 3.173816 2.132219 17 H 4.301510 3.462240 3.787825 3.709929 2.165367 18 H 3.708882 2.696248 3.020136 2.476633 2.144614 19 O 2.593649 2.338130 3.311463 2.533565 1.484027 20 O 3.871120 3.536140 4.413673 3.678526 2.346176 21 O 2.826180 2.761373 2.570554 3.835268 2.465729 22 O 3.689766 3.249951 2.688226 4.186288 2.938311 23 H 4.507700 4.160476 3.632470 5.124585 3.716752 6 7 8 9 10 6 C 0.000000 7 H 1.094308 0.000000 8 C 1.520446 2.145516 0.000000 9 H 2.126298 2.513227 1.089424 0.000000 10 H 2.142039 3.042694 1.090576 1.746295 0.000000 11 C 2.530930 2.706412 1.523121 2.156555 2.159979 12 H 2.800769 3.037275 2.176603 3.073026 2.538056 13 H 2.798564 2.525353 2.168480 2.507893 3.070040 14 H 3.475372 3.718755 2.163790 2.500062 2.491067 15 C 2.594588 3.455575 3.000792 3.037952 2.760317 16 H 2.838913 3.848820 3.210300 3.549492 2.690612 17 H 2.866566 3.707515 2.716791 2.485409 2.394737 18 H 3.521967 4.248166 4.041607 3.943113 3.831184 19 O 2.419051 2.419142 3.204335 2.870478 3.762921 20 O 2.981423 3.059158 3.140452 2.400634 3.660799 21 O 1.423530 1.945988 2.446957 3.359966 2.734323 22 O 2.330121 3.205098 2.872510 3.831662 2.576864 23 H 2.808944 3.608137 2.960728 4.011648 2.595863 11 12 13 14 15 11 C 0.000000 12 H 1.090446 0.000000 13 H 1.090949 1.757739 0.000000 14 H 1.089190 1.763071 1.761979 0.000000 15 C 4.502064 4.880906 5.034724 5.073330 0.000000 16 H 4.592770 4.752920 5.281963 5.152502 1.087601 17 H 4.216898 4.768155 4.797853 4.584839 1.086269 18 H 5.551688 5.953407 6.016757 6.117020 1.089588 19 O 4.434443 5.040649 4.410302 5.171878 2.447708 20 O 4.359432 5.176561 4.361397 4.858195 2.744605 21 O 2.963467 2.670286 3.330981 3.959016 3.353182 22 O 3.536069 3.125104 4.233978 4.304172 3.176670 23 H 3.247090 2.620598 4.043373 3.900105 3.915094 16 17 18 19 20 16 H 0.000000 17 H 1.769562 0.000000 18 H 1.772027 1.765916 0.000000 19 O 3.386853 2.710876 2.694372 0.000000 20 O 3.769886 2.476471 3.020374 1.297671 0.000000 21 O 3.152679 3.844491 4.250136 3.618447 4.361330 22 O 2.534012 3.679447 4.073181 4.347180 4.968849 23 H 3.262158 4.227274 4.879807 5.045713 5.535946 21 22 23 21 O 0.000000 22 O 1.427162 0.000000 23 H 1.873742 0.962181 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.315190 -1.484819 -1.805969 2 6 0 1.473221 -1.556570 -0.730715 3 1 0 0.934867 -2.426769 -0.364069 4 1 0 2.536840 -1.690612 -0.538778 5 6 0 0.981978 -0.309102 -0.020273 6 6 0 -0.462772 0.049652 -0.463298 7 1 0 -0.377562 0.427660 -1.486704 8 6 0 -1.179307 1.081864 0.392781 9 1 0 -0.512665 1.933985 0.520543 10 1 0 -1.345690 0.667735 1.387853 11 6 0 -2.498089 1.534276 -0.220436 12 1 0 -3.185231 0.699241 -0.360525 13 1 0 -2.338589 1.992337 -1.197631 14 1 0 -2.987949 2.269394 0.416724 15 6 0 1.205791 -0.381784 1.476199 16 1 0 0.566151 -1.157322 1.891263 17 1 0 0.976833 0.562473 1.961934 18 1 0 2.245865 -0.633154 1.681769 19 8 0 1.849595 0.747245 -0.597948 20 8 0 1.839917 1.873564 0.046462 21 8 0 -1.252099 -1.114278 -0.683907 22 8 0 -1.501911 -1.767564 0.560120 23 1 0 -2.437001 -1.581901 0.690228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6206019 1.1291632 0.8333268 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 618.2361733622 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 = 618.2194591954 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000038 0.000050 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180757614 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001125 0.000000252 -0.000005227 2 6 -0.000008889 0.000001874 0.000003628 3 1 -0.000003903 -0.000006272 0.000000674 4 1 0.000003510 -0.000002146 0.000001299 5 6 -0.000024375 -0.000047285 0.000013285 6 6 0.000002813 -0.000008358 -0.000014999 7 1 0.000003516 0.000007217 -0.000006621 8 6 0.000009336 -0.000004131 0.000011400 9 1 0.000005740 0.000002975 0.000000041 10 1 -0.000002439 -0.000001723 0.000005456 11 6 -0.000004066 -0.000003355 -0.000008745 12 1 -0.000002681 -0.000001309 0.000000849 13 1 0.000002078 0.000002720 -0.000003329 14 1 -0.000000375 0.000005007 0.000005025 15 6 -0.000006241 0.000002943 -0.000006680 16 1 -0.000003355 -0.000004360 0.000003267 17 1 -0.000002169 0.000002317 0.000002266 18 1 0.000005607 -0.000001510 0.000000940 19 8 0.000009123 0.000067195 0.000012981 20 8 0.000006087 -0.000020403 -0.000025821 21 8 0.000017952 0.000016337 -0.000013574 22 8 0.000008474 -0.000010828 0.000017636 23 1 -0.000014617 0.000002845 0.000006250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067195 RMS 0.000013034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047608 RMS 0.000007847 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.01D-07 DEPred=-1.13D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 3.66D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00127 0.00316 0.00373 0.00403 0.00445 Eigenvalues --- 0.00598 0.00795 0.01434 0.03501 0.03728 Eigenvalues --- 0.04258 0.04786 0.04842 0.05403 0.05502 Eigenvalues --- 0.05625 0.05631 0.05752 0.05875 0.07396 Eigenvalues --- 0.08065 0.08343 0.08407 0.12208 0.15185 Eigenvalues --- 0.15808 0.15955 0.16001 0.16006 0.16010 Eigenvalues --- 0.16019 0.16033 0.16190 0.16483 0.17315 Eigenvalues --- 0.17832 0.18559 0.22242 0.22826 0.27125 Eigenvalues --- 0.28727 0.29138 0.29701 0.29949 0.30682 Eigenvalues --- 0.31318 0.33798 0.33849 0.34101 0.34155 Eigenvalues --- 0.34187 0.34220 0.34282 0.34419 0.34460 Eigenvalues --- 0.34501 0.34657 0.35374 0.37005 0.37649 Eigenvalues --- 0.45745 0.53470 0.55026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.23797966D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88610 0.12254 -0.02746 -0.00444 0.02327 Iteration 1 RMS(Cart)= 0.00015093 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00001 0.00001 0.00000 0.00001 2.05825 R2 2.05407 0.00001 0.00000 0.00001 0.00001 2.05409 R3 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R4 2.86730 0.00000 0.00002 -0.00004 -0.00002 2.86728 R5 2.93503 -0.00002 -0.00002 -0.00004 -0.00006 2.93497 R6 2.86267 0.00000 0.00000 -0.00002 -0.00001 2.86266 R7 2.80440 0.00005 0.00002 0.00014 0.00016 2.80456 R8 2.06794 0.00001 0.00001 0.00002 0.00003 2.06797 R9 2.87323 0.00000 0.00001 -0.00001 0.00000 2.87323 R10 2.69008 -0.00001 -0.00001 -0.00001 -0.00003 2.69006 R11 2.05871 0.00001 0.00000 0.00001 0.00001 2.05872 R12 2.06089 0.00001 0.00001 0.00000 0.00001 2.06090 R13 2.87828 0.00001 0.00001 0.00002 0.00003 2.87831 R14 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R15 2.06159 0.00000 0.00000 0.00000 0.00001 2.06160 R16 2.05827 0.00001 0.00000 0.00001 0.00001 2.05828 R17 2.05527 0.00001 0.00000 0.00001 0.00002 2.05528 R18 2.05275 0.00000 0.00000 0.00001 0.00001 2.05276 R19 2.05902 0.00001 0.00000 0.00001 0.00001 2.05904 R20 2.45224 -0.00003 0.00000 -0.00007 -0.00008 2.45217 R21 2.69694 0.00003 -0.00002 0.00011 0.00009 2.69704 R22 1.81826 0.00002 0.00001 0.00001 0.00002 1.81828 A1 1.89007 0.00000 -0.00001 0.00001 0.00000 1.89007 A2 1.90053 0.00000 -0.00001 0.00001 0.00000 1.90054 A3 1.94025 0.00000 0.00000 -0.00001 -0.00002 1.94023 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91762 0.00000 0.00001 0.00000 0.00000 1.91762 A6 1.91225 0.00000 0.00002 -0.00001 0.00001 1.91226 A7 1.93640 0.00000 -0.00002 0.00001 -0.00001 1.93639 A8 1.95548 0.00000 0.00001 0.00001 0.00002 1.95550 A9 1.78613 0.00001 0.00003 0.00001 0.00004 1.78618 A10 2.01562 0.00000 0.00000 0.00000 0.00000 2.01562 A11 1.84251 -0.00001 -0.00007 0.00000 -0.00007 1.84243 A12 1.90955 0.00000 0.00005 -0.00004 0.00001 1.90956 A13 1.84847 0.00000 0.00000 0.00003 0.00002 1.84849 A14 2.02037 -0.00001 -0.00003 -0.00001 -0.00005 2.02032 A15 1.95102 0.00000 0.00001 -0.00005 -0.00004 1.95098 A16 1.90578 0.00000 0.00003 -0.00002 0.00001 1.90579 A17 1.75247 0.00000 0.00001 0.00008 0.00008 1.75256 A18 1.96171 0.00000 0.00000 -0.00001 -0.00001 1.96170 A19 1.88458 0.00000 0.00001 -0.00002 -0.00001 1.88458 A20 1.90481 0.00000 0.00000 0.00001 0.00001 1.90482 A21 1.96385 0.00000 0.00001 -0.00004 -0.00003 1.96382 A22 1.85810 0.00000 -0.00002 0.00004 0.00002 1.85812 A23 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A24 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A25 1.94967 0.00000 -0.00001 0.00001 0.00001 1.94968 A26 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A27 1.93303 0.00000 0.00001 -0.00003 -0.00003 1.93300 A28 1.87400 0.00000 0.00000 0.00003 0.00003 1.87403 A29 1.88450 0.00000 0.00000 0.00000 0.00000 1.88450 A30 1.88216 0.00000 0.00000 0.00000 0.00000 1.88216 A31 1.90109 0.00000 -0.00002 0.00003 0.00001 1.90110 A32 1.94860 0.00000 0.00005 -0.00004 0.00001 1.94861 A33 1.91609 0.00000 -0.00001 0.00001 0.00000 1.91610 A34 1.90206 0.00000 -0.00001 0.00000 -0.00001 1.90205 A35 1.90169 0.00000 0.00000 -0.00001 0.00000 1.90168 A36 1.89375 0.00000 -0.00001 0.00001 0.00000 1.89375 A37 2.00441 0.00003 0.00004 0.00005 0.00009 2.00450 A38 1.91372 -0.00001 0.00000 -0.00001 0.00000 1.91372 A39 1.77180 0.00001 0.00002 0.00000 0.00002 1.77183 D1 0.87104 0.00000 0.00014 0.00002 0.00016 0.87120 D2 -3.13106 0.00000 0.00013 0.00004 0.00017 -3.13088 D3 -1.08728 0.00000 0.00021 0.00001 0.00022 -1.08706 D4 -1.22088 0.00000 0.00014 0.00002 0.00016 -1.22072 D5 1.06021 0.00000 0.00014 0.00004 0.00018 1.06038 D6 3.10398 0.00001 0.00022 0.00001 0.00023 3.10421 D7 2.97251 0.00000 0.00013 0.00002 0.00015 2.97267 D8 -1.02959 0.00000 0.00012 0.00005 0.00017 -1.02942 D9 1.01419 0.00000 0.00021 0.00001 0.00022 1.01441 D10 -1.25715 0.00000 -0.00002 -0.00003 -0.00005 -1.25720 D11 2.91178 0.00000 -0.00003 -0.00002 -0.00006 2.91172 D12 0.63542 0.00000 -0.00001 0.00005 0.00004 0.63545 D13 2.77675 0.00000 -0.00002 -0.00006 -0.00008 2.77667 D14 0.66250 0.00000 -0.00003 -0.00005 -0.00008 0.66241 D15 -1.61386 0.00000 -0.00001 0.00002 0.00001 -1.61386 D16 0.66499 0.00000 -0.00003 -0.00001 -0.00004 0.66495 D17 -1.44926 0.00000 -0.00004 -0.00001 -0.00005 -1.44931 D18 2.55756 0.00000 -0.00002 0.00007 0.00005 2.55761 D19 -1.17399 0.00000 0.00029 -0.00008 0.00021 -1.17378 D20 3.00788 0.00000 0.00029 -0.00007 0.00022 3.00810 D21 0.90697 0.00000 0.00028 -0.00007 0.00021 0.90718 D22 1.06588 0.00000 0.00027 -0.00005 0.00023 1.06610 D23 -1.03544 0.00000 0.00027 -0.00004 0.00023 -1.03520 D24 -3.13635 0.00000 0.00026 -0.00004 0.00023 -3.13612 D25 3.14096 -0.00001 0.00021 -0.00007 0.00014 3.14110 D26 1.03964 0.00000 0.00021 -0.00006 0.00015 1.03979 D27 -1.06127 0.00000 0.00020 -0.00006 0.00014 -1.06113 D28 -2.89074 0.00000 0.00026 -0.00021 0.00005 -2.89069 D29 1.36511 0.00000 0.00029 -0.00023 0.00006 1.36518 D30 -0.81433 0.00000 0.00031 -0.00021 0.00010 -0.81423 D31 0.86427 0.00000 -0.00010 -0.00001 -0.00011 0.86416 D32 -1.14875 0.00000 -0.00008 -0.00006 -0.00014 -1.14889 D33 2.98999 0.00000 -0.00009 -0.00003 -0.00012 2.98987 D34 -1.21889 0.00000 -0.00009 -0.00002 -0.00012 -1.21901 D35 3.05127 0.00000 -0.00007 -0.00007 -0.00015 3.05112 D36 0.90682 0.00000 -0.00008 -0.00005 -0.00013 0.90669 D37 3.13552 -0.00001 -0.00012 -0.00010 -0.00022 3.13530 D38 1.12249 -0.00001 -0.00010 -0.00015 -0.00025 1.12224 D39 -1.02195 -0.00001 -0.00011 -0.00012 -0.00023 -1.02219 D40 1.20067 0.00000 0.00007 -0.00019 -0.00011 1.20056 D41 -3.12887 0.00000 0.00008 -0.00013 -0.00006 -3.12893 D42 -1.10555 0.00001 0.00011 -0.00011 0.00000 -1.10556 D43 1.03669 0.00000 -0.00003 0.00009 0.00006 1.03675 D44 -1.05459 0.00000 -0.00002 0.00005 0.00003 -1.05457 D45 3.13808 0.00000 -0.00003 0.00007 0.00005 3.13813 D46 3.14060 0.00000 -0.00001 0.00005 0.00004 3.14064 D47 1.04932 0.00000 -0.00001 0.00001 0.00000 1.04932 D48 -1.04119 0.00000 -0.00001 0.00004 0.00002 -1.04116 D49 -1.09566 0.00000 -0.00004 0.00010 0.00007 -1.09560 D50 3.09624 0.00000 -0.00003 0.00007 0.00003 3.09627 D51 1.00573 0.00000 -0.00004 0.00009 0.00005 1.00579 D52 1.89391 0.00000 -0.00015 0.00007 -0.00008 1.89383 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.366734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.087 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5532 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5149 -DE/DX = 0.0 ! ! R7 R(5,19) 1.484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5204 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4235 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0906 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5231 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0876 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0863 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4272 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2931 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8926 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1681 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0093 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8714 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5641 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.9474 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0405 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.338 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.4863 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.568 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4091 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.9095 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.7587 -DE/DX = 0.0 ! ! A15 A(5,6,21) 111.7853 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.193 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.4094 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.3975 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.9787 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.1377 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5201 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.4615 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.1643 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.3677 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.7078 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0236 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.7544 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.3726 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9739 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.84 -DE/DX = 0.0 ! ! A31 A(5,15,16) 108.9244 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.6468 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7841 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9801 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.9586 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5042 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.8444 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.6483 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.5168 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 49.9071 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.3963 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.2966 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.9513 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7453 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.845 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.3124 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9909 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.1087 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -72.0295 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 166.8326 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 36.4067 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 159.0962 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 37.9582 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -92.4676 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 38.1013 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -83.0366 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 146.5375 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.2649 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.3387 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 51.9654 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.0704 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.3261 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.6994 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.9636 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.5672 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8061 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -165.6273 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.2152 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -46.6578 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 49.5193 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -65.8186 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 171.3139 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -69.8374 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 174.8247 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.9572 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.6519 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 64.314 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -58.5535 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 68.7934 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -179.2711 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -63.3436 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.3978 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.4237 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.799 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.9431 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 60.1215 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.6557 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.7769 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.4015 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.6243 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 108.5131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.316284 -1.443578 -1.863513 2 6 0 1.472190 -1.544286 -0.790273 3 1 0 0.930709 -2.422345 -0.447766 4 1 0 2.535079 -1.686446 -0.600142 5 6 0 0.983230 -0.314689 -0.047821 6 6 0 -0.459701 0.059867 -0.483640 7 1 0 -0.371589 0.464643 -1.496508 8 6 0 -1.174824 1.071072 0.398300 9 1 0 -0.505990 1.917573 0.549766 10 1 0 -1.344161 0.631173 1.381748 11 6 0 -2.491217 1.543402 -0.204950 12 1 0 -3.180480 0.714367 -0.368321 13 1 0 -2.328671 2.026763 -1.169373 14 1 0 -2.980121 2.262772 0.450653 15 6 0 1.204163 -0.427691 1.446576 16 1 0 0.561580 -1.212116 1.839821 17 1 0 0.977025 0.504005 1.956803 18 1 0 2.243149 -0.687432 1.647181 19 8 0 1.854878 0.754099 -0.595780 20 8 0 1.847253 1.862949 0.078270 21 8 0 -1.251940 -1.095515 -0.736404 22 8 0 -1.505830 -1.780848 0.489422 23 1 0 -2.440619 -1.596000 0.622812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089171 0.000000 3 H 1.763800 1.086968 0.000000 4 H 1.772160 1.089079 1.771657 0.000000 5 C 2.163805 1.517309 2.145910 2.143598 0.000000 6 C 2.705276 2.529730 2.845330 3.468701 1.553151 7 H 2.573891 2.816751 3.336247 3.725504 2.131100 8 C 4.200581 3.906339 4.165700 4.729078 2.603181 9 H 4.521276 4.206348 4.679109 4.853797 2.749159 10 H 4.681269 4.169188 4.224468 4.934344 2.890514 11 C 5.115657 5.058164 5.243633 5.987633 3.943219 12 H 5.207035 5.189114 5.171765 6.203650 4.300948 13 H 5.080432 5.229020 5.562269 6.145568 4.208201 14 H 6.127927 5.988043 6.168636 6.864250 4.753938 15 C 3.464287 2.514382 2.764408 2.746790 1.514861 16 H 3.786533 2.803024 2.614185 3.173816 2.132219 17 H 4.301510 3.462240 3.787825 3.709929 2.165367 18 H 3.708882 2.696248 3.020136 2.476633 2.144614 19 O 2.593649 2.338130 3.311463 2.533565 1.484027 20 O 3.871120 3.536140 4.413673 3.678526 2.346176 21 O 2.826180 2.761373 2.570554 3.835268 2.465729 22 O 3.689766 3.249951 2.688226 4.186288 2.938311 23 H 4.507700 4.160476 3.632470 5.124585 3.716752 6 7 8 9 10 6 C 0.000000 7 H 1.094308 0.000000 8 C 1.520446 2.145516 0.000000 9 H 2.126298 2.513227 1.089424 0.000000 10 H 2.142039 3.042694 1.090576 1.746295 0.000000 11 C 2.530930 2.706412 1.523121 2.156555 2.159979 12 H 2.800769 3.037275 2.176603 3.073026 2.538056 13 H 2.798564 2.525353 2.168480 2.507893 3.070040 14 H 3.475372 3.718755 2.163790 2.500062 2.491067 15 C 2.594588 3.455575 3.000792 3.037952 2.760317 16 H 2.838913 3.848820 3.210300 3.549492 2.690612 17 H 2.866566 3.707515 2.716791 2.485409 2.394737 18 H 3.521967 4.248166 4.041607 3.943113 3.831184 19 O 2.419051 2.419142 3.204335 2.870478 3.762921 20 O 2.981423 3.059158 3.140452 2.400634 3.660799 21 O 1.423530 1.945988 2.446957 3.359966 2.734323 22 O 2.330121 3.205098 2.872510 3.831662 2.576864 23 H 2.808944 3.608137 2.960728 4.011648 2.595863 11 12 13 14 15 11 C 0.000000 12 H 1.090446 0.000000 13 H 1.090949 1.757739 0.000000 14 H 1.089190 1.763071 1.761979 0.000000 15 C 4.502064 4.880906 5.034724 5.073330 0.000000 16 H 4.592770 4.752920 5.281963 5.152502 1.087601 17 H 4.216898 4.768155 4.797853 4.584839 1.086269 18 H 5.551688 5.953407 6.016757 6.117020 1.089588 19 O 4.434443 5.040649 4.410302 5.171878 2.447708 20 O 4.359432 5.176561 4.361397 4.858195 2.744605 21 O 2.963467 2.670286 3.330981 3.959016 3.353182 22 O 3.536069 3.125104 4.233978 4.304172 3.176670 23 H 3.247090 2.620598 4.043373 3.900105 3.915094 16 17 18 19 20 16 H 0.000000 17 H 1.769562 0.000000 18 H 1.772027 1.765916 0.000000 19 O 3.386853 2.710876 2.694372 0.000000 20 O 3.769886 2.476471 3.020374 1.297671 0.000000 21 O 3.152679 3.844491 4.250136 3.618447 4.361330 22 O 2.534012 3.679447 4.073181 4.347180 4.968849 23 H 3.262158 4.227274 4.879807 5.045713 5.535946 21 22 23 21 O 0.000000 22 O 1.427162 0.000000 23 H 1.873742 0.962181 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.315190 -1.484819 -1.805969 2 6 0 1.473221 -1.556570 -0.730715 3 1 0 0.934867 -2.426769 -0.364069 4 1 0 2.536840 -1.690612 -0.538778 5 6 0 0.981978 -0.309102 -0.020273 6 6 0 -0.462772 0.049652 -0.463298 7 1 0 -0.377562 0.427660 -1.486704 8 6 0 -1.179307 1.081864 0.392781 9 1 0 -0.512665 1.933985 0.520543 10 1 0 -1.345690 0.667735 1.387853 11 6 0 -2.498089 1.534276 -0.220436 12 1 0 -3.185231 0.699241 -0.360525 13 1 0 -2.338589 1.992337 -1.197631 14 1 0 -2.987949 2.269394 0.416724 15 6 0 1.205791 -0.381784 1.476199 16 1 0 0.566151 -1.157322 1.891263 17 1 0 0.976833 0.562473 1.961934 18 1 0 2.245865 -0.633154 1.681769 19 8 0 1.849595 0.747245 -0.597948 20 8 0 1.839917 1.873564 0.046462 21 8 0 -1.252099 -1.114278 -0.683907 22 8 0 -1.501911 -1.767564 0.560120 23 1 0 -2.437001 -1.581901 0.690228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6206019 1.1291632 0.8333268 ********************************************************************** 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 -- -19.37001 -19.32495 -19.32193 -19.31939 -10.36507 Alpha occ. eigenvalues -- -10.35485 -10.29000 -10.28294 -10.28221 -10.28145 Alpha occ. eigenvalues -- -1.30529 -1.24821 -1.03714 -0.99013 -0.89344 Alpha occ. eigenvalues -- -0.86764 -0.80170 -0.78825 -0.70907 -0.68101 Alpha occ. eigenvalues -- -0.64288 -0.61250 -0.58818 -0.58409 -0.57162 Alpha occ. eigenvalues -- -0.56411 -0.54389 -0.51735 -0.50510 -0.49550 Alpha occ. eigenvalues -- -0.48215 -0.47856 -0.46366 -0.45178 -0.44129 Alpha occ. eigenvalues -- -0.43424 -0.42542 -0.40284 -0.37496 -0.36253 Alpha occ. eigenvalues -- -0.35082 Alpha virt. eigenvalues -- 0.02569 0.03540 0.03697 0.04050 0.05106 Alpha virt. eigenvalues -- 0.05293 0.05749 0.06123 0.06370 0.07426 Alpha virt. eigenvalues -- 0.07861 0.08190 0.08970 0.09080 0.10568 Alpha virt. eigenvalues -- 0.10736 0.11069 0.11295 0.11923 0.12362 Alpha virt. eigenvalues -- 0.12566 0.13014 0.13363 0.13518 0.14398 Alpha virt. eigenvalues -- 0.14500 0.15000 0.15107 0.15786 0.16225 Alpha virt. eigenvalues -- 0.17329 0.17534 0.17727 0.18145 0.18397 Alpha virt. eigenvalues -- 0.18587 0.19158 0.20033 0.20531 0.20984 Alpha virt. eigenvalues -- 0.21719 0.21985 0.22407 0.22906 0.23349 Alpha virt. eigenvalues -- 0.23834 0.23951 0.24890 0.25192 0.25418 Alpha virt. eigenvalues -- 0.25594 0.26354 0.26540 0.27136 0.27597 Alpha virt. eigenvalues -- 0.28288 0.28755 0.28869 0.29552 0.29780 Alpha virt. eigenvalues -- 0.29844 0.30619 0.31234 0.31843 0.32404 Alpha virt. eigenvalues -- 0.32967 0.33309 0.33608 0.34138 0.34445 Alpha virt. eigenvalues -- 0.34909 0.35301 0.36045 0.36461 0.36700 Alpha virt. eigenvalues -- 0.37243 0.37428 0.38337 0.38678 0.38922 Alpha virt. eigenvalues -- 0.39190 0.39688 0.40095 0.40498 0.40773 Alpha virt. eigenvalues -- 0.41051 0.41593 0.42010 0.42389 0.42718 Alpha virt. eigenvalues -- 0.43485 0.43851 0.44613 0.45196 0.45683 Alpha virt. eigenvalues -- 0.45920 0.46010 0.46485 0.47180 0.47566 Alpha virt. eigenvalues -- 0.48075 0.48181 0.48556 0.48886 0.49124 Alpha virt. eigenvalues -- 0.49463 0.50140 0.51263 0.51687 0.52243 Alpha virt. eigenvalues -- 0.52609 0.52885 0.53121 0.53695 0.54327 Alpha virt. eigenvalues -- 0.54989 0.55417 0.55803 0.56226 0.56884 Alpha virt. eigenvalues -- 0.57067 0.57233 0.57982 0.58485 0.58930 Alpha virt. eigenvalues -- 0.59162 0.60103 0.60689 0.60777 0.61974 Alpha virt. eigenvalues -- 0.62342 0.62779 0.63185 0.63945 0.64406 Alpha virt. eigenvalues -- 0.65503 0.66171 0.67354 0.67640 0.68201 Alpha virt. eigenvalues -- 0.68521 0.68749 0.69707 0.70562 0.71542 Alpha virt. eigenvalues -- 0.72358 0.73026 0.73606 0.74403 0.74762 Alpha virt. eigenvalues -- 0.75269 0.75862 0.76774 0.77018 0.77509 Alpha virt. eigenvalues -- 0.78198 0.79153 0.79492 0.80342 0.80739 Alpha virt. eigenvalues -- 0.81221 0.81944 0.82488 0.82814 0.83700 Alpha virt. eigenvalues -- 0.84105 0.84408 0.84938 0.85694 0.86797 Alpha virt. eigenvalues -- 0.86878 0.87562 0.88266 0.88535 0.88672 Alpha virt. eigenvalues -- 0.89533 0.90502 0.90881 0.91192 0.91649 Alpha virt. eigenvalues -- 0.92734 0.92859 0.93484 0.94374 0.94745 Alpha virt. eigenvalues -- 0.95231 0.95760 0.96167 0.97204 0.97569 Alpha virt. eigenvalues -- 0.97838 0.97948 0.98942 0.99612 0.99980 Alpha virt. eigenvalues -- 1.00753 1.00870 1.02090 1.02190 1.02615 Alpha virt. eigenvalues -- 1.03662 1.03844 1.04625 1.05568 1.05896 Alpha virt. eigenvalues -- 1.06618 1.07619 1.08115 1.08878 1.09069 Alpha virt. eigenvalues -- 1.10008 1.10568 1.10916 1.11878 1.11965 Alpha virt. eigenvalues -- 1.12087 1.13345 1.13542 1.13810 1.14779 Alpha virt. eigenvalues -- 1.15496 1.15685 1.16708 1.17008 1.18316 Alpha virt. eigenvalues -- 1.18508 1.19184 1.19838 1.20553 1.21566 Alpha virt. eigenvalues -- 1.22393 1.22779 1.23207 1.24587 1.24995 Alpha virt. eigenvalues -- 1.25817 1.26993 1.27590 1.28662 1.28912 Alpha virt. eigenvalues -- 1.29356 1.29781 1.30132 1.31315 1.31733 Alpha virt. eigenvalues -- 1.32317 1.33477 1.34390 1.34591 1.35704 Alpha virt. eigenvalues -- 1.37044 1.37297 1.38339 1.38820 1.39437 Alpha virt. eigenvalues -- 1.40258 1.40477 1.41451 1.42054 1.42726 Alpha virt. eigenvalues -- 1.43294 1.44011 1.44126 1.45200 1.46187 Alpha virt. eigenvalues -- 1.46874 1.47157 1.48286 1.48949 1.50125 Alpha virt. eigenvalues -- 1.50584 1.51497 1.52952 1.53674 1.53910 Alpha virt. eigenvalues -- 1.54569 1.54870 1.55394 1.56056 1.56642 Alpha virt. eigenvalues -- 1.57674 1.58272 1.58624 1.59420 1.59995 Alpha virt. eigenvalues -- 1.60877 1.61671 1.62032 1.62119 1.62963 Alpha virt. eigenvalues -- 1.62974 1.63466 1.65022 1.65533 1.65559 Alpha virt. eigenvalues -- 1.66033 1.67063 1.67847 1.68420 1.68763 Alpha virt. eigenvalues -- 1.69604 1.70233 1.70747 1.71556 1.72711 Alpha virt. eigenvalues -- 1.73424 1.74836 1.75350 1.75992 1.76163 Alpha virt. eigenvalues -- 1.77309 1.77541 1.78833 1.79802 1.80134 Alpha virt. eigenvalues -- 1.80671 1.81169 1.82180 1.82957 1.83390 Alpha virt. eigenvalues -- 1.84189 1.85136 1.85379 1.85886 1.86902 Alpha virt. eigenvalues -- 1.87852 1.88139 1.88849 1.89597 1.90983 Alpha virt. eigenvalues -- 1.92198 1.92435 1.94256 1.94572 1.95071 Alpha virt. eigenvalues -- 1.95857 1.96911 1.97766 1.98280 1.99687 Alpha virt. eigenvalues -- 1.99803 2.00411 2.01604 2.03487 2.04069 Alpha virt. eigenvalues -- 2.04989 2.06012 2.06310 2.07112 2.08020 Alpha virt. eigenvalues -- 2.08721 2.09782 2.10279 2.11880 2.12407 Alpha virt. eigenvalues -- 2.13426 2.14455 2.14966 2.16380 2.17076 Alpha virt. eigenvalues -- 2.17285 2.18045 2.19384 2.20419 2.20875 Alpha virt. eigenvalues -- 2.21694 2.22681 2.23645 2.24381 2.25599 Alpha virt. eigenvalues -- 2.26450 2.27474 2.27720 2.29509 2.30007 Alpha virt. eigenvalues -- 2.30593 2.31227 2.32211 2.34128 2.35143 Alpha virt. eigenvalues -- 2.35841 2.36446 2.37502 2.39286 2.40352 Alpha virt. eigenvalues -- 2.41145 2.42439 2.43121 2.44525 2.45572 Alpha virt. eigenvalues -- 2.45755 2.47731 2.48620 2.49516 2.50547 Alpha virt. eigenvalues -- 2.52398 2.53808 2.56435 2.57459 2.58577 Alpha virt. eigenvalues -- 2.60077 2.61993 2.62365 2.62616 2.65062 Alpha virt. eigenvalues -- 2.66242 2.67387 2.69644 2.72905 2.73386 Alpha virt. eigenvalues -- 2.75296 2.76500 2.77936 2.80162 2.81175 Alpha virt. eigenvalues -- 2.83548 2.85142 2.87048 2.89093 2.90328 Alpha virt. eigenvalues -- 2.91654 2.93232 2.94727 2.99055 2.99337 Alpha virt. eigenvalues -- 2.99755 3.03906 3.05125 3.08367 3.08909 Alpha virt. eigenvalues -- 3.10686 3.11123 3.13777 3.16302 3.16516 Alpha virt. eigenvalues -- 3.17951 3.21810 3.22911 3.25624 3.26608 Alpha virt. eigenvalues -- 3.27953 3.28920 3.29711 3.32323 3.33065 Alpha virt. eigenvalues -- 3.34103 3.34378 3.35826 3.37186 3.39394 Alpha virt. eigenvalues -- 3.42585 3.43427 3.43469 3.45621 3.46706 Alpha virt. eigenvalues -- 3.47553 3.48187 3.49080 3.49975 3.51134 Alpha virt. eigenvalues -- 3.52224 3.52314 3.53583 3.54231 3.57337 Alpha virt. eigenvalues -- 3.58167 3.58794 3.59466 3.60331 3.62474 Alpha virt. eigenvalues -- 3.62707 3.63739 3.65480 3.66365 3.67142 Alpha virt. eigenvalues -- 3.68017 3.68610 3.69076 3.70446 3.71079 Alpha virt. eigenvalues -- 3.72230 3.73251 3.74132 3.74789 3.76151 Alpha virt. eigenvalues -- 3.77418 3.78302 3.78787 3.80446 3.81473 Alpha virt. eigenvalues -- 3.82364 3.82878 3.84062 3.84876 3.85356 Alpha virt. eigenvalues -- 3.87148 3.88229 3.90463 3.91728 3.92328 Alpha virt. eigenvalues -- 3.92798 3.94560 3.95137 3.96188 3.97605 Alpha virt. eigenvalues -- 3.99004 4.00326 4.02377 4.03583 4.03967 Alpha virt. eigenvalues -- 4.05061 4.06213 4.06899 4.07323 4.07884 Alpha virt. eigenvalues -- 4.09977 4.10211 4.12068 4.12872 4.14093 Alpha virt. eigenvalues -- 4.16157 4.16919 4.18041 4.20022 4.20540 Alpha virt. eigenvalues -- 4.22470 4.23690 4.24229 4.24950 4.26813 Alpha virt. eigenvalues -- 4.28790 4.29598 4.30923 4.32876 4.33988 Alpha virt. eigenvalues -- 4.34695 4.36968 4.37750 4.39117 4.40246 Alpha virt. eigenvalues -- 4.41829 4.42641 4.43447 4.43944 4.47497 Alpha virt. eigenvalues -- 4.48000 4.49217 4.51931 4.53787 4.54305 Alpha virt. eigenvalues -- 4.54761 4.55832 4.57295 4.59236 4.60850 Alpha virt. eigenvalues -- 4.60982 4.62600 4.63416 4.64446 4.64958 Alpha virt. eigenvalues -- 4.66466 4.67332 4.68338 4.68943 4.70023 Alpha virt. eigenvalues -- 4.70960 4.72709 4.73853 4.75062 4.76660 Alpha virt. eigenvalues -- 4.77181 4.80219 4.81472 4.84182 4.85266 Alpha virt. eigenvalues -- 4.86348 4.87054 4.89429 4.90830 4.92609 Alpha virt. eigenvalues -- 4.94314 4.96383 4.98215 5.00869 5.01187 Alpha virt. eigenvalues -- 5.03202 5.04545 5.05010 5.05521 5.05925 Alpha virt. eigenvalues -- 5.07137 5.09096 5.12355 5.12423 5.14090 Alpha virt. eigenvalues -- 5.14419 5.18049 5.18340 5.19284 5.21105 Alpha virt. eigenvalues -- 5.21479 5.22316 5.24266 5.24728 5.25342 Alpha virt. eigenvalues -- 5.26952 5.27764 5.30324 5.31797 5.33228 Alpha virt. eigenvalues -- 5.34364 5.37538 5.38393 5.39802 5.42341 Alpha virt. eigenvalues -- 5.45070 5.46718 5.47025 5.49247 5.49793 Alpha virt. eigenvalues -- 5.51349 5.53849 5.56202 5.58071 5.59433 Alpha virt. eigenvalues -- 5.60821 5.62005 5.65828 5.67977 5.71078 Alpha virt. eigenvalues -- 5.74538 5.75785 5.78392 5.80580 5.83970 Alpha virt. eigenvalues -- 5.87681 5.90088 5.91224 5.92585 5.95191 Alpha virt. eigenvalues -- 5.97413 5.98409 5.98851 6.02086 6.04157 Alpha virt. eigenvalues -- 6.05246 6.06984 6.09232 6.11271 6.13860 Alpha virt. eigenvalues -- 6.17636 6.25692 6.27845 6.30888 6.32129 Alpha virt. eigenvalues -- 6.36292 6.38752 6.40031 6.43231 6.48594 Alpha virt. eigenvalues -- 6.51282 6.52382 6.54567 6.55887 6.58938 Alpha virt. eigenvalues -- 6.60372 6.60629 6.63448 6.65599 6.67369 Alpha virt. eigenvalues -- 6.69297 6.72793 6.73418 6.73687 6.77652 Alpha virt. eigenvalues -- 6.79424 6.81659 6.84611 6.85855 6.88570 Alpha virt. eigenvalues -- 6.92280 6.93904 6.95189 7.00011 7.02881 Alpha virt. eigenvalues -- 7.04111 7.07039 7.07437 7.12841 7.14299 Alpha virt. eigenvalues -- 7.16993 7.20562 7.22506 7.27876 7.31385 Alpha virt. eigenvalues -- 7.34590 7.39052 7.47733 7.52139 7.55808 Alpha virt. eigenvalues -- 7.67720 7.76410 7.87428 7.91578 8.01519 Alpha virt. eigenvalues -- 8.25740 8.40171 8.45527 13.98346 15.64330 Alpha virt. eigenvalues -- 15.70247 16.18879 17.52287 17.72820 18.13214 Alpha virt. eigenvalues -- 18.34209 18.94416 19.89081 Beta occ. eigenvalues -- -19.36084 -19.32486 -19.32194 -19.30276 -10.36540 Beta occ. eigenvalues -- -10.35457 -10.28994 -10.28292 -10.28220 -10.28134 Beta occ. eigenvalues -- -1.27656 -1.24802 -1.03599 -0.96734 -0.88940 Beta occ. eigenvalues -- -0.85352 -0.80047 -0.78684 -0.70724 -0.67585 Beta occ. eigenvalues -- -0.63488 -0.60258 -0.57761 -0.57608 -0.56032 Beta occ. eigenvalues -- -0.55871 -0.51686 -0.50446 -0.50219 -0.49407 Beta occ. eigenvalues -- -0.47763 -0.47095 -0.46035 -0.44980 -0.43905 Beta occ. eigenvalues -- -0.43313 -0.42453 -0.39550 -0.36653 -0.34230 Beta virt. eigenvalues -- -0.02881 0.02575 0.03546 0.03696 0.04078 Beta virt. eigenvalues -- 0.05110 0.05294 0.05779 0.06167 0.06376 Beta virt. eigenvalues -- 0.07427 0.07861 0.08211 0.08985 0.09140 Beta virt. eigenvalues -- 0.10586 0.10748 0.11084 0.11301 0.11940 Beta virt. eigenvalues -- 0.12379 0.12628 0.13135 0.13391 0.13584 Beta virt. eigenvalues -- 0.14407 0.14526 0.15117 0.15166 0.15798 Beta virt. eigenvalues -- 0.16245 0.17348 0.17683 0.17896 0.18192 Beta virt. eigenvalues -- 0.18417 0.18591 0.19198 0.20046 0.20569 Beta virt. eigenvalues -- 0.21092 0.21766 0.22052 0.22821 0.23250 Beta virt. eigenvalues -- 0.23367 0.23866 0.24042 0.24968 0.25274 Beta virt. eigenvalues -- 0.25416 0.25661 0.26416 0.26611 0.27198 Beta virt. eigenvalues -- 0.27685 0.28396 0.28818 0.29001 0.29701 Beta virt. eigenvalues -- 0.29905 0.30022 0.30704 0.31360 0.31914 Beta virt. eigenvalues -- 0.32478 0.33018 0.33385 0.33722 0.34225 Beta virt. eigenvalues -- 0.34460 0.34970 0.35358 0.36121 0.36473 Beta virt. eigenvalues -- 0.36712 0.37263 0.37444 0.38344 0.38683 Beta virt. eigenvalues -- 0.38932 0.39229 0.39696 0.40112 0.40536 Beta virt. eigenvalues -- 0.40799 0.41067 0.41622 0.42042 0.42437 Beta virt. eigenvalues -- 0.42717 0.43550 0.43861 0.44670 0.45267 Beta virt. eigenvalues -- 0.45708 0.45968 0.46032 0.46533 0.47217 Beta virt. eigenvalues -- 0.47571 0.48112 0.48208 0.48568 0.48904 Beta virt. eigenvalues -- 0.49138 0.49466 0.50164 0.51288 0.51721 Beta virt. eigenvalues -- 0.52254 0.52624 0.52904 0.53147 0.53699 Beta virt. eigenvalues -- 0.54354 0.54997 0.55445 0.55828 0.56240 Beta virt. eigenvalues -- 0.56898 0.57087 0.57254 0.58049 0.58526 Beta virt. eigenvalues -- 0.58964 0.59209 0.60116 0.60774 0.60822 Beta virt. eigenvalues -- 0.61975 0.62379 0.62848 0.63247 0.63967 Beta virt. eigenvalues -- 0.64436 0.65595 0.66277 0.67450 0.67687 Beta virt. eigenvalues -- 0.68213 0.68583 0.68848 0.69745 0.70584 Beta virt. eigenvalues -- 0.71567 0.72521 0.73058 0.73675 0.74415 Beta virt. eigenvalues -- 0.74791 0.75326 0.75870 0.76797 0.77044 Beta virt. eigenvalues -- 0.77551 0.78340 0.79194 0.79539 0.80449 Beta virt. eigenvalues -- 0.80923 0.81259 0.82077 0.82559 0.83087 Beta virt. eigenvalues -- 0.83817 0.84248 0.84444 0.84971 0.85758 Beta virt. eigenvalues -- 0.86836 0.86883 0.87592 0.88356 0.88581 Beta virt. eigenvalues -- 0.88724 0.89568 0.90552 0.90952 0.91236 Beta virt. eigenvalues -- 0.91686 0.92771 0.92890 0.93565 0.94498 Beta virt. eigenvalues -- 0.94862 0.95281 0.95841 0.96276 0.97263 Beta virt. eigenvalues -- 0.97707 0.97860 0.97986 0.99029 0.99690 Beta virt. eigenvalues -- 1.00047 1.00815 1.00955 1.02138 1.02288 Beta virt. eigenvalues -- 1.02651 1.03705 1.03894 1.04720 1.05653 Beta virt. eigenvalues -- 1.05993 1.06686 1.07699 1.08225 1.08920 Beta virt. eigenvalues -- 1.09127 1.10049 1.10635 1.10956 1.11902 Beta virt. eigenvalues -- 1.12015 1.12213 1.13379 1.13575 1.13862 Beta virt. eigenvalues -- 1.14871 1.15560 1.15717 1.16760 1.17043 Beta virt. eigenvalues -- 1.18336 1.18595 1.19298 1.19861 1.20629 Beta virt. eigenvalues -- 1.21621 1.22459 1.22790 1.23251 1.24639 Beta virt. eigenvalues -- 1.25032 1.25867 1.27045 1.27671 1.28684 Beta virt. eigenvalues -- 1.28929 1.29421 1.29832 1.30192 1.31330 Beta virt. eigenvalues -- 1.31758 1.32333 1.33572 1.34416 1.34658 Beta virt. eigenvalues -- 1.35743 1.37117 1.37365 1.38410 1.38861 Beta virt. eigenvalues -- 1.39461 1.40299 1.40537 1.41491 1.42250 Beta virt. eigenvalues -- 1.42894 1.43327 1.44045 1.44255 1.45252 Beta virt. eigenvalues -- 1.46270 1.46922 1.47349 1.48349 1.48982 Beta virt. eigenvalues -- 1.50202 1.50625 1.51644 1.53001 1.53705 Beta virt. eigenvalues -- 1.54043 1.54620 1.54932 1.55433 1.56091 Beta virt. eigenvalues -- 1.56736 1.57765 1.58367 1.58659 1.59511 Beta virt. eigenvalues -- 1.60062 1.60946 1.61729 1.62066 1.62241 Beta virt. eigenvalues -- 1.62986 1.63020 1.63504 1.65114 1.65576 Beta virt. eigenvalues -- 1.65675 1.66083 1.67203 1.67889 1.68529 Beta virt. eigenvalues -- 1.68832 1.69646 1.70264 1.70836 1.71635 Beta virt. eigenvalues -- 1.72768 1.73530 1.74888 1.75446 1.76068 Beta virt. eigenvalues -- 1.76365 1.77450 1.77672 1.78879 1.79933 Beta virt. eigenvalues -- 1.80173 1.80737 1.81230 1.82301 1.83022 Beta virt. eigenvalues -- 1.83431 1.84235 1.85213 1.85449 1.86006 Beta virt. eigenvalues -- 1.86959 1.87975 1.88227 1.88895 1.89670 Beta virt. eigenvalues -- 1.91069 1.92245 1.92516 1.94327 1.94692 Beta virt. eigenvalues -- 1.95111 1.96016 1.97020 1.97887 1.98390 Beta virt. eigenvalues -- 1.99816 2.00047 2.00471 2.01728 2.03623 Beta virt. eigenvalues -- 2.04141 2.05180 2.06256 2.06473 2.07243 Beta virt. eigenvalues -- 2.08188 2.08798 2.09832 2.10516 2.12030 Beta virt. eigenvalues -- 2.12542 2.13601 2.14757 2.15070 2.16656 Beta virt. eigenvalues -- 2.17234 2.17357 2.18194 2.19902 2.20688 Beta virt. eigenvalues -- 2.21492 2.21861 2.22910 2.23838 2.24606 Beta virt. eigenvalues -- 2.25996 2.26597 2.27679 2.28044 2.29648 Beta virt. eigenvalues -- 2.30450 2.30795 2.31541 2.32336 2.34530 Beta virt. eigenvalues -- 2.35328 2.36016 2.36620 2.37659 2.39698 Beta virt. eigenvalues -- 2.40760 2.41351 2.42649 2.43418 2.44815 Beta virt. eigenvalues -- 2.45934 2.45988 2.47833 2.48749 2.49919 Beta virt. eigenvalues -- 2.50795 2.52677 2.53949 2.56793 2.57840 Beta virt. eigenvalues -- 2.58840 2.60305 2.62319 2.62568 2.62814 Beta virt. eigenvalues -- 2.65378 2.66548 2.67541 2.69890 2.73156 Beta virt. eigenvalues -- 2.73891 2.75696 2.76628 2.78202 2.80274 Beta virt. eigenvalues -- 2.81336 2.83733 2.85443 2.87129 2.89354 Beta virt. eigenvalues -- 2.90423 2.91829 2.93501 2.95044 2.99184 Beta virt. eigenvalues -- 2.99495 3.00048 3.04064 3.05424 3.08615 Beta virt. eigenvalues -- 3.09116 3.10946 3.11336 3.13871 3.16498 Beta virt. eigenvalues -- 3.16772 3.18155 3.21979 3.23080 3.25676 Beta virt. eigenvalues -- 3.26786 3.28159 3.29064 3.29745 3.32382 Beta virt. eigenvalues -- 3.33740 3.34252 3.34826 3.35955 3.37340 Beta virt. eigenvalues -- 3.39473 3.42630 3.43567 3.43977 3.45710 Beta virt. eigenvalues -- 3.46774 3.47619 3.48254 3.49127 3.50317 Beta virt. eigenvalues -- 3.51238 3.52362 3.52470 3.53628 3.54297 Beta virt. eigenvalues -- 3.57413 3.58204 3.58820 3.59505 3.60367 Beta virt. eigenvalues -- 3.62562 3.62754 3.63807 3.65583 3.66399 Beta virt. eigenvalues -- 3.67223 3.68052 3.68724 3.69117 3.70508 Beta virt. eigenvalues -- 3.71103 3.72291 3.73287 3.74175 3.74833 Beta virt. eigenvalues -- 3.76199 3.77464 3.78391 3.78927 3.80510 Beta virt. eigenvalues -- 3.81546 3.82394 3.82946 3.84119 3.84907 Beta virt. eigenvalues -- 3.85393 3.87257 3.88263 3.90561 3.91787 Beta virt. eigenvalues -- 3.92404 3.92860 3.94603 3.95201 3.96230 Beta virt. eigenvalues -- 3.97659 3.99030 4.00373 4.02428 4.03618 Beta virt. eigenvalues -- 4.04047 4.05110 4.06243 4.06935 4.07409 Beta virt. eigenvalues -- 4.07906 4.10084 4.10282 4.12156 4.12905 Beta virt. eigenvalues -- 4.14155 4.16237 4.17161 4.18085 4.20100 Beta virt. eigenvalues -- 4.20564 4.22521 4.23764 4.24334 4.24986 Beta virt. eigenvalues -- 4.26919 4.28920 4.29651 4.31023 4.32930 Beta virt. eigenvalues -- 4.34074 4.34914 4.37010 4.37782 4.39281 Beta virt. eigenvalues -- 4.40330 4.41907 4.42830 4.43753 4.44010 Beta virt. eigenvalues -- 4.47558 4.48049 4.49561 4.51964 4.53908 Beta virt. eigenvalues -- 4.54810 4.55384 4.55874 4.57378 4.59346 Beta virt. eigenvalues -- 4.61031 4.61354 4.62879 4.63456 4.64496 Beta virt. eigenvalues -- 4.65388 4.66537 4.67410 4.68450 4.69163 Beta virt. eigenvalues -- 4.70720 4.71087 4.72793 4.74351 4.75312 Beta virt. eigenvalues -- 4.77067 4.77689 4.80332 4.81896 4.84422 Beta virt. eigenvalues -- 4.85334 4.86570 4.87299 4.89642 4.90932 Beta virt. eigenvalues -- 4.92731 4.94577 4.96483 4.98529 5.00968 Beta virt. eigenvalues -- 5.01479 5.03313 5.04610 5.05132 5.05698 Beta virt. eigenvalues -- 5.06047 5.07221 5.09177 5.12440 5.12488 Beta virt. eigenvalues -- 5.14139 5.14699 5.18154 5.18436 5.19322 Beta virt. eigenvalues -- 5.21145 5.21531 5.22411 5.24345 5.24773 Beta virt. eigenvalues -- 5.25402 5.26979 5.27818 5.30408 5.31858 Beta virt. eigenvalues -- 5.33328 5.34418 5.37573 5.38445 5.39848 Beta virt. eigenvalues -- 5.42495 5.45094 5.46742 5.47079 5.49274 Beta virt. eigenvalues -- 5.49830 5.51381 5.53910 5.56235 5.58180 Beta virt. eigenvalues -- 5.59475 5.60880 5.62159 5.65904 5.68061 Beta virt. eigenvalues -- 5.71134 5.74604 5.75895 5.78600 5.80625 Beta virt. eigenvalues -- 5.84624 5.88016 5.90252 5.91460 5.92836 Beta virt. eigenvalues -- 5.95273 5.97580 5.98673 5.99469 6.02417 Beta virt. eigenvalues -- 6.04697 6.05602 6.07105 6.10172 6.11996 Beta virt. eigenvalues -- 6.14416 6.18084 6.25872 6.28911 6.31993 Beta virt. eigenvalues -- 6.34481 6.37038 6.39993 6.40497 6.45872 Beta virt. eigenvalues -- 6.48861 6.51639 6.53989 6.55537 6.57132 Beta virt. eigenvalues -- 6.59614 6.60537 6.61269 6.63713 6.66575 Beta virt. eigenvalues -- 6.68786 6.70965 6.73292 6.73788 6.74607 Beta virt. eigenvalues -- 6.78213 6.79869 6.82708 6.85383 6.90169 Beta virt. eigenvalues -- 6.92524 6.93056 6.94342 6.96276 7.01211 Beta virt. eigenvalues -- 7.03096 7.04698 7.09226 7.09635 7.13227 Beta virt. eigenvalues -- 7.14458 7.17353 7.22533 7.25785 7.29039 Beta virt. eigenvalues -- 7.31804 7.36769 7.40110 7.48825 7.54131 Beta virt. eigenvalues -- 7.56892 7.67789 7.76431 7.88458 7.91654 Beta virt. eigenvalues -- 8.02792 8.25750 8.40189 8.46540 14.01069 Beta virt. eigenvalues -- 15.64503 15.70710 16.19687 17.52291 17.72845 Beta virt. eigenvalues -- 18.13211 18.34238 18.94436 19.89102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.437339 0.432976 -0.017941 -0.011218 -0.000480 -0.045430 2 C 0.432976 7.643525 0.395517 0.548583 -0.886917 -0.300779 3 H -0.017941 0.395517 0.378665 0.013345 -0.082057 -0.016313 4 H -0.011218 0.548583 0.013345 0.410200 -0.125032 -0.020237 5 C -0.000480 -0.886917 -0.082057 -0.125032 8.679503 -0.807661 6 C -0.045430 -0.300779 -0.016313 -0.020237 -0.807661 7.317927 7 H -0.046913 -0.188986 -0.001861 -0.011430 -0.623083 0.098680 8 C 0.001603 0.037057 0.004671 0.002589 -0.009456 -0.375385 9 H 0.000790 -0.002867 0.000017 -0.001457 0.022565 -0.130311 10 H -0.001572 -0.003129 0.000486 0.000121 -0.036455 -0.145095 11 C 0.000409 -0.002679 -0.000031 0.000293 0.005009 0.099206 12 H 0.000314 -0.000271 -0.000106 -0.000025 0.018798 -0.038770 13 H -0.000193 0.000426 0.000021 0.000179 0.016692 0.006221 14 H 0.000022 0.000649 0.000098 0.000010 -0.012862 0.018835 15 C 0.001923 -0.204621 -0.006061 -0.054997 -0.847603 -0.117397 16 H -0.001691 -0.028556 -0.003988 -0.001458 0.067176 -0.025730 17 H 0.003285 0.065833 0.001118 0.002059 0.041568 -0.132631 18 H -0.003310 -0.098094 0.002722 -0.027937 -0.295763 0.084670 19 O 0.017791 -0.008806 0.000568 0.032187 -0.652343 0.300930 20 O -0.005235 0.018129 0.000131 -0.002391 -0.136482 0.063922 21 O 0.012931 -0.020147 0.005675 -0.001583 0.003583 -0.423846 22 O 0.000430 0.022182 -0.014574 0.002099 -0.050526 -0.133602 23 H -0.000310 0.000086 0.002107 -0.000138 0.002075 -0.001561 7 8 9 10 11 12 1 H -0.046913 0.001603 0.000790 -0.001572 0.000409 0.000314 2 C -0.188986 0.037057 -0.002867 -0.003129 -0.002679 -0.000271 3 H -0.001861 0.004671 0.000017 0.000486 -0.000031 -0.000106 4 H -0.011430 0.002589 -0.001457 0.000121 0.000293 -0.000025 5 C -0.623083 -0.009456 0.022565 -0.036455 0.005009 0.018798 6 C 0.098680 -0.375385 -0.130311 -0.145095 0.099206 -0.038770 7 H 1.177783 -0.100050 0.029570 0.062234 -0.114134 -0.022066 8 C -0.100050 6.384098 0.251081 0.443931 -0.187391 -0.023756 9 H 0.029570 0.251081 0.606865 -0.015750 -0.194835 0.005451 10 H 0.062234 0.443931 -0.015750 0.727479 -0.120314 -0.018460 11 C -0.114134 -0.187391 -0.194835 -0.120314 6.482325 0.393163 12 H -0.022066 -0.023756 0.005451 -0.018460 0.393163 0.366299 13 H -0.039285 -0.017235 -0.028075 -0.013319 0.476181 0.016493 14 H 0.004096 -0.025184 -0.027328 -0.000621 0.426866 -0.017975 15 C 0.068887 0.006419 0.033741 -0.035627 -0.004056 0.003272 16 H 0.000512 0.010103 -0.003660 -0.004513 0.002182 0.000409 17 H -0.017063 0.031956 0.004508 -0.036863 0.003168 0.000428 18 H 0.017116 -0.008372 -0.000903 0.005958 -0.001465 0.000176 19 O 0.082286 0.018730 -0.009798 0.009336 -0.000065 -0.000569 20 O 0.009680 0.013165 -0.067440 -0.018103 0.003324 -0.000456 21 O 0.119742 -0.020566 -0.002652 -0.002278 -0.021236 0.006461 22 O -0.022277 0.029967 -0.006752 0.024125 0.002952 0.005488 23 H 0.003324 -0.006479 0.004888 0.006235 -0.007081 0.003747 13 14 15 16 17 18 1 H -0.000193 0.000022 0.001923 -0.001691 0.003285 -0.003310 2 C 0.000426 0.000649 -0.204621 -0.028556 0.065833 -0.098094 3 H 0.000021 0.000098 -0.006061 -0.003988 0.001118 0.002722 4 H 0.000179 0.000010 -0.054997 -0.001458 0.002059 -0.027937 5 C 0.016692 -0.012862 -0.847603 0.067176 0.041568 -0.295763 6 C 0.006221 0.018835 -0.117397 -0.025730 -0.132631 0.084670 7 H -0.039285 0.004096 0.068887 0.000512 -0.017063 0.017116 8 C -0.017235 -0.025184 0.006419 0.010103 0.031956 -0.008372 9 H -0.028075 -0.027328 0.033741 -0.003660 0.004508 -0.000903 10 H -0.013319 -0.000621 -0.035627 -0.004513 -0.036863 0.005958 11 C 0.476181 0.426866 -0.004056 0.002182 0.003168 -0.001465 12 H 0.016493 -0.017975 0.003272 0.000409 0.000428 0.000176 13 H 0.382577 -0.005936 -0.000610 0.000492 0.000542 -0.000311 14 H -0.005936 0.379796 0.000445 -0.000417 0.000381 -0.000046 15 C -0.000610 0.000445 7.133671 0.308417 0.338831 0.630195 16 H 0.000492 -0.000417 0.308417 0.397755 -0.023239 -0.021148 17 H 0.000542 0.000381 0.338831 -0.023239 0.487820 -0.075278 18 H -0.000311 -0.000046 0.630195 -0.021148 -0.075278 0.626584 19 O -0.001126 0.000599 0.051430 -0.001790 -0.019695 -0.001258 20 O 0.000912 0.001815 0.006164 -0.005301 0.018713 0.004124 21 O -0.012050 -0.001575 0.033063 0.003009 0.006462 -0.000559 22 O 0.001548 0.002033 0.019146 0.005074 -0.001820 0.002564 23 H -0.001426 -0.000548 0.005951 -0.003638 0.000954 -0.000129 19 20 21 22 23 1 H 0.017791 -0.005235 0.012931 0.000430 -0.000310 2 C -0.008806 0.018129 -0.020147 0.022182 0.000086 3 H 0.000568 0.000131 0.005675 -0.014574 0.002107 4 H 0.032187 -0.002391 -0.001583 0.002099 -0.000138 5 C -0.652343 -0.136482 0.003583 -0.050526 0.002075 6 C 0.300930 0.063922 -0.423846 -0.133602 -0.001561 7 H 0.082286 0.009680 0.119742 -0.022277 0.003324 8 C 0.018730 0.013165 -0.020566 0.029967 -0.006479 9 H -0.009798 -0.067440 -0.002652 -0.006752 0.004888 10 H 0.009336 -0.018103 -0.002278 0.024125 0.006235 11 C -0.000065 0.003324 -0.021236 0.002952 -0.007081 12 H -0.000569 -0.000456 0.006461 0.005488 0.003747 13 H -0.001126 0.000912 -0.012050 0.001548 -0.001426 14 H 0.000599 0.001815 -0.001575 0.002033 -0.000548 15 C 0.051430 0.006164 0.033063 0.019146 0.005951 16 H -0.001790 -0.005301 0.003009 0.005074 -0.003638 17 H -0.019695 0.018713 0.006462 -0.001820 0.000954 18 H -0.001258 0.004124 -0.000559 0.002564 -0.000129 19 O 8.849647 -0.322399 0.002852 0.004352 -0.000768 20 O -0.322399 8.823381 0.003692 -0.000549 0.000026 21 O 0.002852 0.003692 9.114978 -0.210499 0.022736 22 O 0.004352 -0.000549 -0.210499 8.430328 0.143113 23 H -0.000768 0.000026 0.022736 0.143113 0.725871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001876 -0.007033 0.002312 -0.007190 0.008613 -0.003580 2 C -0.007033 0.031521 -0.000667 0.014479 -0.029741 0.022224 3 H 0.002312 -0.000667 -0.002008 0.002336 0.001895 -0.004131 4 H -0.007190 0.014479 0.002336 0.011789 -0.030105 0.007718 5 C 0.008613 -0.029741 0.001895 -0.030105 -0.140536 0.115242 6 C -0.003580 0.022224 -0.004131 0.007718 0.115242 0.037458 7 H 0.004127 -0.011934 -0.000636 -0.002603 0.028821 -0.058552 8 C 0.002109 -0.010380 0.000107 -0.002768 0.014589 -0.072274 9 H 0.000423 -0.002123 -0.000043 -0.000594 -0.010230 -0.026503 10 H 0.000324 -0.002951 -0.000193 -0.000558 0.011595 -0.056414 11 C -0.000218 0.001452 0.000105 0.000167 -0.003118 0.028794 12 H 0.000015 0.000303 0.000052 -0.000023 -0.004106 0.003991 13 H 0.000004 0.000227 0.000017 0.000018 -0.002448 0.004766 14 H -0.000013 -0.000027 -0.000016 0.000026 0.002726 0.000598 15 C 0.000037 -0.009001 0.000575 0.000794 -0.000273 0.035697 16 H 0.000146 -0.001667 -0.000651 -0.001051 0.004738 -0.011391 17 H -0.000588 0.005225 0.001017 0.001929 -0.014024 0.031117 18 H 0.000433 -0.001738 -0.000979 -0.000196 0.005800 -0.006527 19 O -0.001984 0.013969 0.001242 0.008941 0.002560 -0.067267 20 O -0.000135 -0.000606 -0.000105 -0.000915 0.026881 0.020219 21 O -0.000270 -0.000272 -0.000273 0.000578 0.001609 0.007501 22 O 0.000018 -0.000113 -0.000048 0.000087 -0.001799 -0.000017 23 H -0.000005 0.000014 0.000057 0.000013 -0.001127 0.000166 7 8 9 10 11 12 1 H 0.004127 0.002109 0.000423 0.000324 -0.000218 0.000015 2 C -0.011934 -0.010380 -0.002123 -0.002951 0.001452 0.000303 3 H -0.000636 0.000107 -0.000043 -0.000193 0.000105 0.000052 4 H -0.002603 -0.002768 -0.000594 -0.000558 0.000167 -0.000023 5 C 0.028821 0.014589 -0.010230 0.011595 -0.003118 -0.004106 6 C -0.058552 -0.072274 -0.026503 -0.056414 0.028794 0.003991 7 H 0.017032 0.017397 0.009131 0.005319 -0.005025 0.001102 8 C 0.017397 0.056571 0.016603 0.019004 -0.021829 0.001920 9 H 0.009131 0.016603 0.010041 0.019588 -0.009614 -0.000585 10 H 0.005319 0.019004 0.019588 0.033090 -0.014495 0.000478 11 C -0.005025 -0.021829 -0.009614 -0.014495 0.014432 -0.000643 12 H 0.001102 0.001920 -0.000585 0.000478 -0.000643 -0.002897 13 H -0.000720 -0.003487 -0.002998 -0.002267 0.003597 -0.000688 14 H -0.000942 -0.003361 -0.000674 -0.002698 0.002701 0.001933 15 C -0.000418 -0.005064 -0.004620 -0.002342 0.001509 -0.000179 16 H 0.000164 0.002930 0.001250 0.001244 -0.000327 -0.000005 17 H -0.001973 -0.008299 -0.007724 -0.007226 0.001798 -0.000047 18 H -0.000054 0.001354 0.000579 -0.000090 0.000094 -0.000010 19 O 0.016926 0.005299 0.015744 0.003479 -0.003206 0.000357 20 O -0.012189 -0.003641 -0.014435 -0.004219 0.003274 0.000028 21 O -0.002767 -0.004347 -0.002387 -0.005337 0.003099 -0.000814 22 O 0.000655 0.000490 0.000015 0.001455 -0.000570 -0.000116 23 H 0.000342 0.000651 0.000103 0.000832 -0.000339 -0.000151 13 14 15 16 17 18 1 H 0.000004 -0.000013 0.000037 0.000146 -0.000588 0.000433 2 C 0.000227 -0.000027 -0.009001 -0.001667 0.005225 -0.001738 3 H 0.000017 -0.000016 0.000575 -0.000651 0.001017 -0.000979 4 H 0.000018 0.000026 0.000794 -0.001051 0.001929 -0.000196 5 C -0.002448 0.002726 -0.000273 0.004738 -0.014024 0.005800 6 C 0.004766 0.000598 0.035697 -0.011391 0.031117 -0.006527 7 H -0.000720 -0.000942 -0.000418 0.000164 -0.001973 -0.000054 8 C -0.003487 -0.003361 -0.005064 0.002930 -0.008299 0.001354 9 H -0.002998 -0.000674 -0.004620 0.001250 -0.007724 0.000579 10 H -0.002267 -0.002698 -0.002342 0.001244 -0.007226 -0.000090 11 C 0.003597 0.002701 0.001509 -0.000327 0.001798 0.000094 12 H -0.000688 0.001933 -0.000179 -0.000005 -0.000047 -0.000010 13 H 0.001299 0.001580 0.000253 -0.000021 0.000267 -0.000013 14 H 0.001580 -0.002734 0.000211 -0.000032 0.000379 0.000007 15 C 0.000253 0.000211 -0.008719 0.008409 -0.008235 0.002331 16 H -0.000021 -0.000032 0.008409 -0.005323 0.002098 -0.000616 17 H 0.000267 0.000379 -0.008235 0.002098 0.002531 0.003055 18 H -0.000013 0.000007 0.002331 -0.000616 0.003055 -0.004245 19 O -0.000476 -0.000732 -0.010536 -0.000342 0.005398 -0.001798 20 O 0.001086 0.000461 -0.004014 0.001271 -0.012826 0.001431 21 O 0.000386 0.000681 0.001346 -0.000806 0.001663 -0.000240 22 O -0.000113 -0.000046 -0.000345 0.000386 -0.000175 -0.000036 23 H -0.000064 0.000021 -0.000281 0.000118 -0.000144 0.000010 19 20 21 22 23 1 H -0.001984 -0.000135 -0.000270 0.000018 -0.000005 2 C 0.013969 -0.000606 -0.000272 -0.000113 0.000014 3 H 0.001242 -0.000105 -0.000273 -0.000048 0.000057 4 H 0.008941 -0.000915 0.000578 0.000087 0.000013 5 C 0.002560 0.026881 0.001609 -0.001799 -0.001127 6 C -0.067267 0.020219 0.007501 -0.000017 0.000166 7 H 0.016926 -0.012189 -0.002767 0.000655 0.000342 8 C 0.005299 -0.003641 -0.004347 0.000490 0.000651 9 H 0.015744 -0.014435 -0.002387 0.000015 0.000103 10 H 0.003479 -0.004219 -0.005337 0.001455 0.000832 11 C -0.003206 0.003274 0.003099 -0.000570 -0.000339 12 H 0.000357 0.000028 -0.000814 -0.000116 -0.000151 13 H -0.000476 0.001086 0.000386 -0.000113 -0.000064 14 H -0.000732 0.000461 0.000681 -0.000046 0.000021 15 C -0.010536 -0.004014 0.001346 -0.000345 -0.000281 16 H -0.000342 0.001271 -0.000806 0.000386 0.000118 17 H 0.005398 -0.012826 0.001663 -0.000175 -0.000144 18 H -0.001798 0.001431 -0.000240 -0.000036 0.000010 19 O 0.490160 -0.176441 -0.000438 0.000279 0.000097 20 O -0.176441 0.871878 0.000205 0.000009 -0.000012 21 O -0.000438 0.000205 0.006477 -0.001263 -0.000590 22 O 0.000279 0.000009 -0.001263 0.000605 0.000165 23 H 0.000097 -0.000012 -0.000590 0.000165 0.000041 Mulliken charges and spin densities: 1 2 1 H 0.224479 -0.000580 2 C -1.419108 0.011159 3 H 0.337791 -0.000036 4 H 0.246238 0.002871 5 C 1.709751 -0.012438 6 C 0.724358 0.008836 7 H 0.513239 0.003203 8 C -0.461494 0.003574 9 H 0.532353 -0.009052 10 H 0.172195 -0.002383 11 C -1.241793 0.001637 12 H 0.301956 -0.000087 13 H 0.217283 0.000204 14 H 0.256847 0.000051 15 C -1.370585 -0.002865 16 H 0.330000 0.000521 17 H 0.298963 -0.004781 18 H 0.160466 -0.001450 19 O -0.352090 0.301231 20 O -0.408820 0.697203 21 O -0.618192 0.003742 22 O -0.254804 -0.000477 23 H 0.100967 -0.000083 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.610601 0.013415 5 C 1.709751 -0.012438 6 C 1.237597 0.012039 8 C 0.243054 -0.007862 11 C -0.465707 0.001805 15 C -0.581156 -0.008575 19 O -0.352090 0.301231 20 O -0.408820 0.697203 21 O -0.618192 0.003742 22 O -0.153837 -0.000561 Electronic spatial extent (au): = 1531.7836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0562 Y= -0.8868 Z= 0.9674 Tot= 2.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3559 YY= -65.9219 ZZ= -60.4040 XY= -5.2269 XZ= -1.2994 YZ= -0.8275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5380 YY= -4.0280 ZZ= 1.4899 XY= -5.2269 XZ= -1.2994 YZ= -0.8275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0585 YYY= -2.8782 ZZZ= -2.9456 XYY= -6.7326 XXY= -18.0851 XXZ= 10.3815 XZZ= 0.0840 YZZ= 0.2191 YYZ= 1.2497 XYZ= 4.7387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.4353 YYYY= -676.3391 ZZZZ= -280.0652 XXXY= 42.5665 XXXZ= -16.5570 YYYX= 12.7572 YYYZ= -0.7949 ZZZX= -7.3193 ZZZY= -4.5271 XXYY= -278.3168 XXZZ= -213.0250 YYZZ= -155.2997 XXYZ= -6.7773 YYXZ= -6.9788 ZZXY= 9.8109 N-N= 6.182194591954D+02 E-N=-2.494307242809D+03 KE= 5.340830748803D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.49855 -0.17790 -0.16630 2 C(13) -0.00003 -0.03681 -0.01313 -0.01228 3 H(1) -0.00028 -1.23529 -0.44078 -0.41205 4 H(1) -0.00005 -0.20298 -0.07243 -0.06771 5 C(13) -0.00925 -10.39862 -3.71049 -3.46861 6 C(13) 0.01184 13.30969 4.74923 4.43964 7 H(1) -0.00011 -0.49287 -0.17587 -0.16440 8 C(13) 0.00376 4.22643 1.50809 1.40978 9 H(1) 0.00028 1.25110 0.44642 0.41732 10 H(1) 0.00000 -0.01477 -0.00527 -0.00493 11 C(13) 0.00048 0.54379 0.19404 0.18139 12 H(1) 0.00002 0.10996 0.03924 0.03668 13 H(1) 0.00000 -0.00178 -0.00064 -0.00059 14 H(1) 0.00000 -0.00605 -0.00216 -0.00202 15 C(13) 0.00128 1.43621 0.51248 0.47907 16 H(1) -0.00051 -2.28755 -0.81626 -0.76305 17 H(1) -0.00013 -0.59553 -0.21250 -0.19865 18 H(1) -0.00011 -0.49688 -0.17730 -0.16574 19 O(17) 0.04049 -24.54702 -8.75899 -8.18800 20 O(17) 0.03986 -24.16022 -8.62097 -8.05898 21 O(17) 0.00152 -0.92426 -0.32980 -0.30830 22 O(17) 0.00005 -0.02813 -0.01004 -0.00938 23 H(1) 0.00003 0.14337 0.05116 0.04782 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003901 0.005562 -0.001661 2 Atom -0.004806 0.009634 -0.004828 3 Atom -0.002050 0.004417 -0.002367 4 Atom -0.004039 0.009066 -0.005027 5 Atom -0.000004 0.006730 -0.006726 6 Atom 0.023039 -0.008550 -0.014489 7 Atom 0.007008 -0.004702 -0.002306 8 Atom 0.011467 -0.006092 -0.005375 9 Atom 0.014694 -0.007286 -0.007407 10 Atom 0.003270 -0.002343 -0.000927 11 Atom 0.004571 -0.002303 -0.002268 12 Atom 0.002155 -0.000920 -0.001235 13 Atom 0.003105 -0.001664 -0.001441 14 Atom 0.002298 -0.001095 -0.001202 15 Atom -0.010586 -0.001854 0.012441 16 Atom -0.001843 0.001485 0.000357 17 Atom -0.004836 -0.002678 0.007514 18 Atom -0.005308 0.002832 0.002476 19 Atom 0.684844 -0.590235 -0.094610 20 Atom 1.233274 -1.074326 -0.158949 21 Atom 0.017805 -0.008842 -0.008963 22 Atom 0.001643 0.000102 -0.001745 23 Atom 0.000879 -0.000053 -0.000826 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001814 0.001112 0.005151 2 Atom 0.003769 0.001519 0.003128 3 Atom 0.001677 0.000080 -0.000062 4 Atom -0.003163 -0.000139 0.000994 5 Atom 0.008267 -0.002375 -0.004585 6 Atom -0.000166 0.001704 -0.000074 7 Atom 0.004825 0.007513 0.001897 8 Atom 0.003243 -0.004400 -0.000556 9 Atom -0.000607 -0.006955 0.001130 10 Atom 0.001725 -0.003204 -0.000887 11 Atom -0.000443 0.000750 -0.000125 12 Atom 0.000496 0.000122 0.000053 13 Atom -0.000594 0.001265 -0.000189 14 Atom -0.000582 -0.000441 0.000169 15 Atom 0.004383 -0.002463 -0.006226 16 Atom 0.002691 -0.002106 -0.003739 17 Atom 0.003578 -0.007190 -0.007615 18 Atom -0.001452 0.001294 -0.007872 19 Atom -0.581591 1.056112 -0.465996 20 Atom -1.081096 1.889728 -0.773847 21 Atom 0.004899 0.005318 -0.000711 22 Atom 0.002126 -0.001000 0.000147 23 Atom 0.001338 -0.000500 -0.000339 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.376 -0.848 -0.793 -0.5995 -0.2775 0.7507 1 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.7827 -0.3994 0.4774 Bcc 0.0086 4.589 1.638 1.531 0.1674 0.8737 0.4567 Baa -0.0064 -0.853 -0.304 -0.285 0.7607 -0.0527 -0.6470 2 C(13) Bbb -0.0049 -0.660 -0.235 -0.220 0.6024 -0.3138 0.7339 Bcc 0.0113 1.513 0.540 0.505 0.2417 0.9480 0.2069 Baa -0.0025 -1.342 -0.479 -0.448 0.8258 -0.2044 -0.5257 3 H(1) Bbb -0.0023 -1.233 -0.440 -0.411 0.5119 -0.1198 0.8507 Bcc 0.0048 2.575 0.919 0.859 0.2368 0.9715 -0.0057 Baa -0.0051 -2.729 -0.974 -0.910 -0.2162 -0.1162 0.9694 4 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.9507 0.2008 0.2361 Bcc 0.0099 5.259 1.877 1.754 -0.2221 0.9727 0.0670 Baa -0.0081 -1.093 -0.390 -0.365 -0.0463 0.3176 0.9471 5 C(13) Bbb -0.0054 -0.730 -0.260 -0.243 0.8437 -0.4951 0.2073 Bcc 0.0136 1.823 0.651 0.608 0.5347 0.8087 -0.2451 Baa -0.0146 -1.955 -0.697 -0.652 -0.0452 0.0111 0.9989 6 C(13) Bbb -0.0085 -1.147 -0.409 -0.383 0.0058 0.9999 -0.0108 Bcc 0.0231 3.102 1.107 1.035 0.9990 -0.0053 0.0453 Baa -0.0070 -3.750 -1.338 -1.251 -0.5268 0.6083 0.5937 7 H(1) Bbb -0.0057 -3.030 -1.081 -1.011 0.1101 0.7414 -0.6620 Bcc 0.0127 6.781 2.419 2.262 0.8428 0.2834 0.4575 Baa -0.0068 -0.913 -0.326 -0.305 -0.2667 0.8235 -0.5008 8 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 0.1076 0.5418 0.8336 Bcc 0.0131 1.759 0.628 0.587 0.9577 0.1685 -0.2331 Baa -0.0098 -5.207 -1.858 -1.737 0.2480 -0.3517 0.9027 9 H(1) Bbb -0.0070 -3.722 -1.328 -1.241 0.1316 0.9354 0.3283 Bcc 0.0167 8.928 3.186 2.978 0.9598 -0.0374 -0.2783 Baa -0.0028 -1.511 -0.539 -0.504 -0.3101 0.9473 -0.0807 10 H(1) Bbb -0.0027 -1.414 -0.505 -0.472 0.4168 0.2117 0.8840 Bcc 0.0055 2.925 1.044 0.976 0.8545 0.2405 -0.4604 Baa -0.0024 -0.324 -0.116 -0.108 -0.0376 0.6667 0.7444 11 C(13) Bbb -0.0023 -0.304 -0.108 -0.101 0.1204 0.7425 -0.6590 Bcc 0.0047 0.628 0.224 0.210 0.9920 -0.0649 0.1082 Baa -0.0012 -0.664 -0.237 -0.222 -0.0155 -0.1381 0.9903 12 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.1593 0.9781 0.1339 Bcc 0.0022 1.194 0.426 0.398 0.9871 0.1556 0.0372 Baa -0.0018 -0.955 -0.341 -0.319 -0.1494 0.5370 0.8302 13 H(1) Bbb -0.0017 -0.916 -0.327 -0.306 0.2335 0.8351 -0.4981 Bcc 0.0035 1.872 0.668 0.624 0.9608 -0.1194 0.2502 Baa -0.0013 -0.707 -0.252 -0.236 0.0054 -0.5820 0.8132 14 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.2085 0.7960 0.5683 Bcc 0.0025 1.309 0.467 0.437 0.9780 -0.1665 -0.1256 Baa -0.0124 -1.665 -0.594 -0.555 0.9224 -0.3863 -0.0054 15 C(13) Bbb -0.0029 -0.395 -0.141 -0.132 0.3562 0.8450 0.3989 Bcc 0.0154 2.060 0.735 0.687 -0.1496 -0.3699 0.9170 Baa -0.0033 -1.784 -0.636 -0.595 0.8811 -0.4723 0.0242 16 H(1) Bbb -0.0028 -1.503 -0.536 -0.501 0.2639 0.5335 0.8036 Bcc 0.0062 3.286 1.173 1.096 0.3925 0.7017 -0.5947 Baa -0.0081 -4.344 -1.550 -1.449 0.9155 -0.0419 0.4001 17 H(1) Bbb -0.0067 -3.581 -1.278 -1.195 -0.1388 0.9006 0.4119 Bcc 0.0149 7.925 2.828 2.644 -0.3776 -0.4326 0.8187 Baa -0.0056 -2.970 -1.060 -0.991 0.9610 0.2583 0.0983 18 H(1) Bbb -0.0052 -2.773 -0.989 -0.925 -0.2490 0.6547 0.7137 Bcc 0.0108 5.743 2.049 1.916 -0.1200 0.7104 -0.6935 Baa -0.8803 63.701 22.730 21.249 -0.2117 0.6890 0.6931 19 O(17) Bbb -0.7857 56.850 20.286 18.963 0.5947 0.6536 -0.4681 Bcc 1.6660 -120.552 -43.016 -40.212 0.7756 -0.3131 0.5481 Baa -1.5158 109.680 39.137 36.585 0.0250 0.8830 0.4688 20 O(17) Bbb -1.4705 106.404 37.968 35.493 -0.6267 -0.3515 0.6955 Bcc 2.9863 -216.085 -77.104 -72.078 0.7789 -0.3111 0.5445 Baa -0.0114 0.825 0.294 0.275 -0.2403 0.6573 0.7143 21 O(17) Bbb -0.0082 0.593 0.211 0.198 -0.0001 0.7358 -0.6772 Bcc 0.0196 -1.418 -0.506 -0.473 0.9707 0.1628 0.1767 Baa -0.0023 0.170 0.061 0.057 0.4234 -0.4158 0.8049 22 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.3804 0.7247 0.5745 Bcc 0.0032 -0.235 -0.084 -0.078 0.8222 0.5494 -0.1487 Baa -0.0010 -0.537 -0.192 -0.179 -0.6034 0.7577 -0.2484 23 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.0200 0.3258 0.9452 Bcc 0.0020 1.046 0.373 0.349 0.7972 0.5654 -0.2118 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.3162839 255,-1.4435780593,-1.8635126902\C,1.4721902406,-1.5442857054,-0.790272 8468\H,0.9307094742,-2.4223447478,-0.4477658191\H,2.5350792396,-1.6864 461014,-0.6001419051\C,0.9832297333,-0.3146885981,-0.0478212089\C,-0.4 597010151,0.0598666169,-0.4836401358\H,-0.3715887348,0.4646433054,-1.4 965082869\C,-1.1748242181,1.0710718819,0.3982995655\H,-0.5059900481,1. 9175728632,0.5497663709\H,-1.3441610857,0.6311734196,1.3817476233\C,-2 .4912172148,1.5434022909,-0.2049502426\H,-3.1804803177,0.7143673594,-0 .3683211607\H,-2.3286708682,2.0267628367,-1.1693727841\H,-2.9801206492 ,2.2627720043,0.4506525724\C,1.2041625195,-0.4276909745,1.4465757658\H ,0.5615799889,-1.2121156301,1.839821041\H,0.9770251225,0.5040050358,1. 956802569\H,2.2431494689,-0.6874324131,1.647180734\O,1.8548777422,0.75 4099052,-0.5957798853\O,1.8472527014,1.8629492426,0.0782704838\O,-1.25 19396014,-1.0955150663,-0.7364041309\O,-1.5058295523,-1.7808479218,0.4 89421701\H,-2.4406188511,-1.5959996908,0.6228116695\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1807576\S2=0.75472\S2-1=0.\S2A=0.750015\RMSD =2.455e-09\RMSF=1.303e-05\Dipole=-0.8106494,-0.3565425,0.3698306\Quadr upole=1.8682682,-2.9368208,1.0685526,-3.8717779,-1.0695718,-0.726689\P G=C01 [X(C6H13O4)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 5 days 12 hours 23 minutes 9.8 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 02:44:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.3162839255,-1.4435780593,-1.8635126902 C,0,1.4721902406,-1.5442857054,-0.7902728468 H,0,0.9307094742,-2.4223447478,-0.4477658191 H,0,2.5350792396,-1.6864461014,-0.6001419051 C,0,0.9832297333,-0.3146885981,-0.0478212089 C,0,-0.4597010151,0.0598666169,-0.4836401358 H,0,-0.3715887348,0.4646433054,-1.4965082869 C,0,-1.1748242181,1.0710718819,0.3982995655 H,0,-0.5059900481,1.9175728632,0.5497663709 H,0,-1.3441610857,0.6311734196,1.3817476233 C,0,-2.4912172148,1.5434022909,-0.2049502426 H,0,-3.1804803177,0.7143673594,-0.3683211607 H,0,-2.3286708682,2.0267628367,-1.1693727841 H,0,-2.9801206492,2.2627720043,0.4506525724 C,0,1.2041625195,-0.4276909745,1.4465757658 H,0,0.5615799889,-1.2121156301,1.839821041 H,0,0.9770251225,0.5040050358,1.956802569 H,0,2.2431494689,-0.6874324131,1.647180734 O,0,1.8548777422,0.754099052,-0.5957798853 O,0,1.8472527014,1.8629492426,0.0782704838 O,0,-1.2519396014,-1.0955150663,-0.7364041309 O,0,-1.5058295523,-1.7808479218,0.489421701 H,0,-2.4406188511,-1.5959996908,0.6228116695 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5532 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.484 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5204 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4235 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5231 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4272 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2931 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8926 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1681 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0093 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8714 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5641 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.9474 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.0405 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.338 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.4863 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.568 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4091 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.9095 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.7587 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 111.7853 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.193 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 100.4094 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 112.3975 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 107.9787 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.1377 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.5201 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.4615 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.1643 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.3677 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.7078 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 111.0236 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.7544 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.3726 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9739 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.84 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 108.9244 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.6468 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.7841 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9801 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.9586 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5042 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.8444 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.6483 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.5168 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 49.9071 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.3963 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.2966 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -69.9513 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.7453 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.845 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 170.3124 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.9909 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.1087 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -72.0295 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 166.8326 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 36.4067 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 159.0962 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 37.9582 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -92.4676 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 38.1013 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -83.0366 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 146.5375 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.2649 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.3387 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 51.9654 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 61.0704 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -59.3261 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.6994 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.9636 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.5672 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.8061 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -165.6273 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 78.2152 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -46.6578 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 49.5193 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -65.8186 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 171.3139 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -69.8374 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 174.8247 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 51.9572 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 179.6519 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 64.314 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -58.5535 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) 68.7934 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) -179.2711 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) -63.3436 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.3978 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -60.4237 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 179.799 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.9431 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 60.1215 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -59.6557 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.7769 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.4015 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.6243 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 108.5131 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.316284 -1.443578 -1.863513 2 6 0 1.472190 -1.544286 -0.790273 3 1 0 0.930709 -2.422345 -0.447766 4 1 0 2.535079 -1.686446 -0.600142 5 6 0 0.983230 -0.314689 -0.047821 6 6 0 -0.459701 0.059867 -0.483640 7 1 0 -0.371589 0.464643 -1.496508 8 6 0 -1.174824 1.071072 0.398300 9 1 0 -0.505990 1.917573 0.549766 10 1 0 -1.344161 0.631173 1.381748 11 6 0 -2.491217 1.543402 -0.204950 12 1 0 -3.180480 0.714367 -0.368321 13 1 0 -2.328671 2.026763 -1.169373 14 1 0 -2.980121 2.262772 0.450653 15 6 0 1.204163 -0.427691 1.446576 16 1 0 0.561580 -1.212116 1.839821 17 1 0 0.977025 0.504005 1.956803 18 1 0 2.243149 -0.687432 1.647181 19 8 0 1.854878 0.754099 -0.595780 20 8 0 1.847253 1.862949 0.078270 21 8 0 -1.251940 -1.095515 -0.736404 22 8 0 -1.505830 -1.780848 0.489422 23 1 0 -2.440619 -1.596000 0.622812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089171 0.000000 3 H 1.763800 1.086968 0.000000 4 H 1.772160 1.089079 1.771657 0.000000 5 C 2.163805 1.517309 2.145910 2.143598 0.000000 6 C 2.705276 2.529730 2.845330 3.468701 1.553151 7 H 2.573891 2.816751 3.336247 3.725504 2.131100 8 C 4.200581 3.906339 4.165700 4.729078 2.603181 9 H 4.521276 4.206348 4.679109 4.853797 2.749159 10 H 4.681269 4.169188 4.224468 4.934344 2.890514 11 C 5.115657 5.058164 5.243633 5.987633 3.943219 12 H 5.207035 5.189114 5.171765 6.203650 4.300948 13 H 5.080432 5.229020 5.562269 6.145568 4.208201 14 H 6.127927 5.988043 6.168636 6.864250 4.753938 15 C 3.464287 2.514382 2.764408 2.746790 1.514861 16 H 3.786533 2.803024 2.614185 3.173816 2.132219 17 H 4.301510 3.462240 3.787825 3.709929 2.165367 18 H 3.708882 2.696248 3.020136 2.476633 2.144614 19 O 2.593649 2.338130 3.311463 2.533565 1.484027 20 O 3.871120 3.536140 4.413673 3.678526 2.346176 21 O 2.826180 2.761373 2.570554 3.835268 2.465729 22 O 3.689766 3.249951 2.688226 4.186288 2.938311 23 H 4.507700 4.160476 3.632470 5.124585 3.716752 6 7 8 9 10 6 C 0.000000 7 H 1.094308 0.000000 8 C 1.520446 2.145516 0.000000 9 H 2.126298 2.513227 1.089424 0.000000 10 H 2.142039 3.042694 1.090576 1.746295 0.000000 11 C 2.530930 2.706412 1.523121 2.156555 2.159979 12 H 2.800769 3.037275 2.176603 3.073026 2.538056 13 H 2.798564 2.525353 2.168480 2.507893 3.070040 14 H 3.475372 3.718755 2.163790 2.500062 2.491067 15 C 2.594588 3.455575 3.000792 3.037952 2.760317 16 H 2.838913 3.848820 3.210300 3.549492 2.690612 17 H 2.866566 3.707515 2.716791 2.485409 2.394737 18 H 3.521967 4.248166 4.041607 3.943113 3.831184 19 O 2.419051 2.419142 3.204335 2.870478 3.762921 20 O 2.981423 3.059158 3.140452 2.400634 3.660799 21 O 1.423530 1.945988 2.446957 3.359966 2.734323 22 O 2.330121 3.205098 2.872510 3.831662 2.576864 23 H 2.808944 3.608137 2.960728 4.011648 2.595863 11 12 13 14 15 11 C 0.000000 12 H 1.090446 0.000000 13 H 1.090949 1.757739 0.000000 14 H 1.089190 1.763071 1.761979 0.000000 15 C 4.502064 4.880906 5.034724 5.073330 0.000000 16 H 4.592770 4.752920 5.281963 5.152502 1.087601 17 H 4.216898 4.768155 4.797853 4.584839 1.086269 18 H 5.551688 5.953407 6.016757 6.117020 1.089588 19 O 4.434443 5.040649 4.410302 5.171878 2.447708 20 O 4.359432 5.176561 4.361397 4.858195 2.744605 21 O 2.963467 2.670286 3.330981 3.959016 3.353182 22 O 3.536069 3.125104 4.233978 4.304172 3.176670 23 H 3.247090 2.620598 4.043373 3.900105 3.915094 16 17 18 19 20 16 H 0.000000 17 H 1.769562 0.000000 18 H 1.772027 1.765916 0.000000 19 O 3.386853 2.710876 2.694372 0.000000 20 O 3.769886 2.476471 3.020374 1.297671 0.000000 21 O 3.152679 3.844491 4.250136 3.618447 4.361330 22 O 2.534012 3.679447 4.073181 4.347180 4.968849 23 H 3.262158 4.227274 4.879807 5.045713 5.535946 21 22 23 21 O 0.000000 22 O 1.427162 0.000000 23 H 1.873742 0.962181 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.315190 -1.484819 -1.805969 2 6 0 1.473221 -1.556570 -0.730715 3 1 0 0.934867 -2.426769 -0.364069 4 1 0 2.536840 -1.690612 -0.538778 5 6 0 0.981978 -0.309102 -0.020273 6 6 0 -0.462772 0.049652 -0.463298 7 1 0 -0.377562 0.427660 -1.486704 8 6 0 -1.179307 1.081864 0.392781 9 1 0 -0.512665 1.933985 0.520543 10 1 0 -1.345690 0.667735 1.387853 11 6 0 -2.498089 1.534276 -0.220436 12 1 0 -3.185231 0.699241 -0.360525 13 1 0 -2.338589 1.992337 -1.197631 14 1 0 -2.987949 2.269394 0.416724 15 6 0 1.205791 -0.381784 1.476199 16 1 0 0.566151 -1.157322 1.891263 17 1 0 0.976833 0.562473 1.961934 18 1 0 2.245865 -0.633154 1.681769 19 8 0 1.849595 0.747245 -0.597948 20 8 0 1.839917 1.873564 0.046462 21 8 0 -1.252099 -1.114278 -0.683907 22 8 0 -1.501911 -1.767564 0.560120 23 1 0 -2.437001 -1.581901 0.690228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6206019 1.1291632 0.8333268 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 618.2361733622 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 = 618.2194591954 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 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180757614 A.U. after 2 cycles NFock= 2 Conv=0.39D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.11126021D+03 **** Warning!!: The largest beta MO coefficient is 0.11224756D+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= 7.41D+01 1.04D+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= 1.13D+01 3.13D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.22D-01 1.08D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.36D-02 1.05D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-04 1.18D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.50D-06 8.41D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.73D-08 1.23D-05. 49 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.92D-10 9.14D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.03D-12 9.91D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.52D-14 8.31D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-15 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 543 with 72 vectors. Isotropic polarizability for W= 0.000000 93.26 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 -- -19.37001 -19.32495 -19.32193 -19.31939 -10.36507 Alpha occ. eigenvalues -- -10.35485 -10.29000 -10.28294 -10.28221 -10.28145 Alpha occ. eigenvalues -- -1.30529 -1.24821 -1.03714 -0.99013 -0.89344 Alpha occ. eigenvalues -- -0.86764 -0.80170 -0.78825 -0.70907 -0.68101 Alpha occ. eigenvalues -- -0.64288 -0.61250 -0.58818 -0.58409 -0.57162 Alpha occ. eigenvalues -- -0.56411 -0.54389 -0.51735 -0.50510 -0.49550 Alpha occ. eigenvalues -- -0.48215 -0.47856 -0.46366 -0.45178 -0.44129 Alpha occ. eigenvalues -- -0.43424 -0.42542 -0.40284 -0.37496 -0.36253 Alpha occ. eigenvalues -- -0.35082 Alpha virt. eigenvalues -- 0.02569 0.03540 0.03697 0.04050 0.05106 Alpha virt. eigenvalues -- 0.05293 0.05749 0.06123 0.06370 0.07426 Alpha virt. eigenvalues -- 0.07861 0.08190 0.08970 0.09080 0.10568 Alpha virt. eigenvalues -- 0.10736 0.11069 0.11295 0.11923 0.12362 Alpha virt. eigenvalues -- 0.12566 0.13014 0.13363 0.13518 0.14398 Alpha virt. eigenvalues -- 0.14500 0.15000 0.15107 0.15786 0.16225 Alpha virt. eigenvalues -- 0.17329 0.17534 0.17727 0.18145 0.18397 Alpha virt. eigenvalues -- 0.18587 0.19158 0.20033 0.20531 0.20984 Alpha virt. eigenvalues -- 0.21719 0.21985 0.22407 0.22906 0.23349 Alpha virt. eigenvalues -- 0.23834 0.23951 0.24890 0.25192 0.25418 Alpha virt. eigenvalues -- 0.25594 0.26354 0.26540 0.27136 0.27597 Alpha virt. eigenvalues -- 0.28288 0.28755 0.28869 0.29552 0.29780 Alpha virt. eigenvalues -- 0.29844 0.30619 0.31234 0.31843 0.32404 Alpha virt. eigenvalues -- 0.32967 0.33309 0.33608 0.34138 0.34445 Alpha virt. eigenvalues -- 0.34909 0.35301 0.36045 0.36461 0.36700 Alpha virt. eigenvalues -- 0.37243 0.37428 0.38337 0.38678 0.38922 Alpha virt. eigenvalues -- 0.39190 0.39688 0.40095 0.40498 0.40773 Alpha virt. eigenvalues -- 0.41051 0.41593 0.42010 0.42389 0.42718 Alpha virt. eigenvalues -- 0.43485 0.43851 0.44613 0.45196 0.45683 Alpha virt. eigenvalues -- 0.45920 0.46010 0.46485 0.47180 0.47566 Alpha virt. eigenvalues -- 0.48075 0.48181 0.48556 0.48886 0.49124 Alpha virt. eigenvalues -- 0.49463 0.50140 0.51263 0.51687 0.52243 Alpha virt. eigenvalues -- 0.52609 0.52885 0.53121 0.53695 0.54327 Alpha virt. eigenvalues -- 0.54989 0.55417 0.55803 0.56226 0.56884 Alpha virt. eigenvalues -- 0.57067 0.57233 0.57982 0.58485 0.58930 Alpha virt. eigenvalues -- 0.59162 0.60103 0.60689 0.60777 0.61974 Alpha virt. eigenvalues -- 0.62342 0.62779 0.63185 0.63945 0.64406 Alpha virt. eigenvalues -- 0.65503 0.66171 0.67354 0.67640 0.68201 Alpha virt. eigenvalues -- 0.68521 0.68749 0.69707 0.70562 0.71542 Alpha virt. eigenvalues -- 0.72358 0.73026 0.73606 0.74403 0.74762 Alpha virt. eigenvalues -- 0.75269 0.75862 0.76774 0.77018 0.77509 Alpha virt. eigenvalues -- 0.78198 0.79153 0.79492 0.80342 0.80739 Alpha virt. eigenvalues -- 0.81221 0.81944 0.82488 0.82814 0.83700 Alpha virt. eigenvalues -- 0.84105 0.84408 0.84938 0.85694 0.86797 Alpha virt. eigenvalues -- 0.86878 0.87562 0.88266 0.88535 0.88672 Alpha virt. eigenvalues -- 0.89533 0.90502 0.90881 0.91192 0.91649 Alpha virt. eigenvalues -- 0.92734 0.92859 0.93484 0.94374 0.94745 Alpha virt. eigenvalues -- 0.95231 0.95760 0.96167 0.97204 0.97569 Alpha virt. eigenvalues -- 0.97838 0.97948 0.98942 0.99612 0.99980 Alpha virt. eigenvalues -- 1.00753 1.00870 1.02090 1.02190 1.02615 Alpha virt. eigenvalues -- 1.03662 1.03844 1.04625 1.05568 1.05896 Alpha virt. eigenvalues -- 1.06618 1.07619 1.08115 1.08878 1.09069 Alpha virt. eigenvalues -- 1.10008 1.10568 1.10916 1.11878 1.11965 Alpha virt. eigenvalues -- 1.12087 1.13345 1.13542 1.13810 1.14779 Alpha virt. eigenvalues -- 1.15496 1.15685 1.16708 1.17008 1.18316 Alpha virt. eigenvalues -- 1.18508 1.19184 1.19838 1.20553 1.21566 Alpha virt. eigenvalues -- 1.22393 1.22779 1.23207 1.24587 1.24995 Alpha virt. eigenvalues -- 1.25817 1.26993 1.27590 1.28662 1.28912 Alpha virt. eigenvalues -- 1.29356 1.29781 1.30132 1.31315 1.31733 Alpha virt. eigenvalues -- 1.32317 1.33477 1.34390 1.34591 1.35704 Alpha virt. eigenvalues -- 1.37044 1.37297 1.38339 1.38820 1.39437 Alpha virt. eigenvalues -- 1.40258 1.40477 1.41451 1.42054 1.42726 Alpha virt. eigenvalues -- 1.43294 1.44011 1.44126 1.45200 1.46187 Alpha virt. eigenvalues -- 1.46874 1.47157 1.48286 1.48949 1.50125 Alpha virt. eigenvalues -- 1.50584 1.51497 1.52952 1.53674 1.53910 Alpha virt. eigenvalues -- 1.54569 1.54870 1.55394 1.56056 1.56642 Alpha virt. eigenvalues -- 1.57674 1.58272 1.58624 1.59420 1.59995 Alpha virt. eigenvalues -- 1.60877 1.61671 1.62032 1.62119 1.62963 Alpha virt. eigenvalues -- 1.62974 1.63466 1.65022 1.65533 1.65559 Alpha virt. eigenvalues -- 1.66033 1.67063 1.67847 1.68420 1.68763 Alpha virt. eigenvalues -- 1.69604 1.70233 1.70747 1.71556 1.72711 Alpha virt. eigenvalues -- 1.73424 1.74836 1.75350 1.75992 1.76163 Alpha virt. eigenvalues -- 1.77309 1.77541 1.78833 1.79802 1.80134 Alpha virt. eigenvalues -- 1.80671 1.81169 1.82180 1.82957 1.83390 Alpha virt. eigenvalues -- 1.84189 1.85136 1.85379 1.85886 1.86902 Alpha virt. eigenvalues -- 1.87852 1.88139 1.88849 1.89597 1.90983 Alpha virt. eigenvalues -- 1.92198 1.92435 1.94256 1.94572 1.95071 Alpha virt. eigenvalues -- 1.95857 1.96911 1.97766 1.98280 1.99687 Alpha virt. eigenvalues -- 1.99803 2.00411 2.01604 2.03487 2.04069 Alpha virt. eigenvalues -- 2.04989 2.06012 2.06310 2.07112 2.08020 Alpha virt. eigenvalues -- 2.08721 2.09782 2.10279 2.11880 2.12407 Alpha virt. eigenvalues -- 2.13426 2.14455 2.14966 2.16380 2.17076 Alpha virt. eigenvalues -- 2.17285 2.18045 2.19384 2.20419 2.20875 Alpha virt. eigenvalues -- 2.21694 2.22681 2.23645 2.24381 2.25599 Alpha virt. eigenvalues -- 2.26450 2.27474 2.27720 2.29509 2.30007 Alpha virt. eigenvalues -- 2.30593 2.31227 2.32211 2.34128 2.35143 Alpha virt. eigenvalues -- 2.35841 2.36446 2.37502 2.39286 2.40352 Alpha virt. eigenvalues -- 2.41145 2.42439 2.43121 2.44525 2.45572 Alpha virt. eigenvalues -- 2.45755 2.47731 2.48620 2.49516 2.50547 Alpha virt. eigenvalues -- 2.52398 2.53808 2.56435 2.57459 2.58577 Alpha virt. eigenvalues -- 2.60077 2.61993 2.62365 2.62616 2.65062 Alpha virt. eigenvalues -- 2.66242 2.67387 2.69644 2.72905 2.73386 Alpha virt. eigenvalues -- 2.75296 2.76500 2.77936 2.80162 2.81175 Alpha virt. eigenvalues -- 2.83548 2.85142 2.87048 2.89093 2.90328 Alpha virt. eigenvalues -- 2.91654 2.93232 2.94727 2.99055 2.99337 Alpha virt. eigenvalues -- 2.99755 3.03906 3.05125 3.08367 3.08909 Alpha virt. eigenvalues -- 3.10686 3.11123 3.13777 3.16302 3.16516 Alpha virt. eigenvalues -- 3.17951 3.21810 3.22911 3.25624 3.26608 Alpha virt. eigenvalues -- 3.27953 3.28920 3.29711 3.32323 3.33065 Alpha virt. eigenvalues -- 3.34103 3.34378 3.35826 3.37186 3.39394 Alpha virt. eigenvalues -- 3.42585 3.43427 3.43469 3.45621 3.46706 Alpha virt. eigenvalues -- 3.47553 3.48187 3.49080 3.49975 3.51134 Alpha virt. eigenvalues -- 3.52224 3.52314 3.53583 3.54231 3.57337 Alpha virt. eigenvalues -- 3.58167 3.58794 3.59466 3.60331 3.62474 Alpha virt. eigenvalues -- 3.62707 3.63739 3.65480 3.66365 3.67142 Alpha virt. eigenvalues -- 3.68017 3.68610 3.69076 3.70446 3.71079 Alpha virt. eigenvalues -- 3.72230 3.73251 3.74132 3.74789 3.76151 Alpha virt. eigenvalues -- 3.77418 3.78302 3.78787 3.80446 3.81473 Alpha virt. eigenvalues -- 3.82364 3.82878 3.84062 3.84876 3.85356 Alpha virt. eigenvalues -- 3.87148 3.88229 3.90463 3.91728 3.92328 Alpha virt. eigenvalues -- 3.92798 3.94560 3.95137 3.96188 3.97605 Alpha virt. eigenvalues -- 3.99004 4.00326 4.02377 4.03583 4.03967 Alpha virt. eigenvalues -- 4.05061 4.06213 4.06899 4.07323 4.07884 Alpha virt. eigenvalues -- 4.09977 4.10211 4.12068 4.12872 4.14093 Alpha virt. eigenvalues -- 4.16157 4.16919 4.18041 4.20022 4.20540 Alpha virt. eigenvalues -- 4.22470 4.23690 4.24229 4.24950 4.26813 Alpha virt. eigenvalues -- 4.28790 4.29598 4.30923 4.32876 4.33988 Alpha virt. eigenvalues -- 4.34695 4.36968 4.37750 4.39117 4.40246 Alpha virt. eigenvalues -- 4.41829 4.42641 4.43447 4.43944 4.47497 Alpha virt. eigenvalues -- 4.48000 4.49217 4.51931 4.53787 4.54305 Alpha virt. eigenvalues -- 4.54761 4.55832 4.57295 4.59236 4.60850 Alpha virt. eigenvalues -- 4.60982 4.62600 4.63416 4.64446 4.64958 Alpha virt. eigenvalues -- 4.66466 4.67332 4.68338 4.68943 4.70023 Alpha virt. eigenvalues -- 4.70960 4.72709 4.73853 4.75062 4.76660 Alpha virt. eigenvalues -- 4.77181 4.80219 4.81472 4.84182 4.85266 Alpha virt. eigenvalues -- 4.86348 4.87054 4.89429 4.90830 4.92609 Alpha virt. eigenvalues -- 4.94314 4.96383 4.98215 5.00869 5.01187 Alpha virt. eigenvalues -- 5.03202 5.04545 5.05010 5.05521 5.05925 Alpha virt. eigenvalues -- 5.07137 5.09096 5.12355 5.12423 5.14090 Alpha virt. eigenvalues -- 5.14419 5.18049 5.18340 5.19284 5.21105 Alpha virt. eigenvalues -- 5.21479 5.22316 5.24266 5.24728 5.25342 Alpha virt. eigenvalues -- 5.26952 5.27764 5.30324 5.31797 5.33228 Alpha virt. eigenvalues -- 5.34364 5.37538 5.38393 5.39802 5.42341 Alpha virt. eigenvalues -- 5.45070 5.46718 5.47025 5.49247 5.49793 Alpha virt. eigenvalues -- 5.51349 5.53849 5.56202 5.58071 5.59433 Alpha virt. eigenvalues -- 5.60821 5.62005 5.65828 5.67977 5.71078 Alpha virt. eigenvalues -- 5.74538 5.75785 5.78392 5.80580 5.83970 Alpha virt. eigenvalues -- 5.87681 5.90088 5.91224 5.92585 5.95191 Alpha virt. eigenvalues -- 5.97413 5.98409 5.98851 6.02086 6.04157 Alpha virt. eigenvalues -- 6.05246 6.06984 6.09232 6.11271 6.13860 Alpha virt. eigenvalues -- 6.17636 6.25692 6.27845 6.30888 6.32129 Alpha virt. eigenvalues -- 6.36292 6.38752 6.40031 6.43231 6.48594 Alpha virt. eigenvalues -- 6.51282 6.52382 6.54567 6.55887 6.58938 Alpha virt. eigenvalues -- 6.60372 6.60629 6.63448 6.65599 6.67369 Alpha virt. eigenvalues -- 6.69297 6.72793 6.73418 6.73687 6.77652 Alpha virt. eigenvalues -- 6.79424 6.81659 6.84611 6.85855 6.88570 Alpha virt. eigenvalues -- 6.92280 6.93904 6.95189 7.00011 7.02881 Alpha virt. eigenvalues -- 7.04111 7.07039 7.07437 7.12841 7.14299 Alpha virt. eigenvalues -- 7.16993 7.20562 7.22506 7.27876 7.31385 Alpha virt. eigenvalues -- 7.34590 7.39052 7.47733 7.52139 7.55808 Alpha virt. eigenvalues -- 7.67720 7.76410 7.87428 7.91578 8.01519 Alpha virt. eigenvalues -- 8.25740 8.40171 8.45527 13.98346 15.64330 Alpha virt. eigenvalues -- 15.70247 16.18879 17.52287 17.72820 18.13214 Alpha virt. eigenvalues -- 18.34209 18.94416 19.89081 Beta occ. eigenvalues -- -19.36084 -19.32486 -19.32194 -19.30276 -10.36540 Beta occ. eigenvalues -- -10.35457 -10.28994 -10.28292 -10.28220 -10.28134 Beta occ. eigenvalues -- -1.27656 -1.24802 -1.03599 -0.96734 -0.88940 Beta occ. eigenvalues -- -0.85352 -0.80047 -0.78684 -0.70724 -0.67585 Beta occ. eigenvalues -- -0.63488 -0.60258 -0.57761 -0.57608 -0.56032 Beta occ. eigenvalues -- -0.55871 -0.51686 -0.50446 -0.50219 -0.49407 Beta occ. eigenvalues -- -0.47763 -0.47095 -0.46035 -0.44980 -0.43905 Beta occ. eigenvalues -- -0.43313 -0.42453 -0.39550 -0.36653 -0.34230 Beta virt. eigenvalues -- -0.02881 0.02575 0.03546 0.03696 0.04078 Beta virt. eigenvalues -- 0.05110 0.05294 0.05779 0.06167 0.06376 Beta virt. eigenvalues -- 0.07427 0.07861 0.08211 0.08985 0.09140 Beta virt. eigenvalues -- 0.10586 0.10748 0.11084 0.11301 0.11940 Beta virt. eigenvalues -- 0.12379 0.12628 0.13135 0.13391 0.13584 Beta virt. eigenvalues -- 0.14407 0.14526 0.15117 0.15166 0.15798 Beta virt. eigenvalues -- 0.16245 0.17348 0.17683 0.17896 0.18192 Beta virt. eigenvalues -- 0.18417 0.18591 0.19198 0.20046 0.20569 Beta virt. eigenvalues -- 0.21092 0.21766 0.22052 0.22821 0.23250 Beta virt. eigenvalues -- 0.23367 0.23866 0.24042 0.24968 0.25274 Beta virt. eigenvalues -- 0.25416 0.25661 0.26416 0.26611 0.27198 Beta virt. eigenvalues -- 0.27685 0.28396 0.28818 0.29001 0.29701 Beta virt. eigenvalues -- 0.29905 0.30022 0.30704 0.31360 0.31914 Beta virt. eigenvalues -- 0.32478 0.33018 0.33385 0.33722 0.34225 Beta virt. eigenvalues -- 0.34460 0.34970 0.35358 0.36121 0.36473 Beta virt. eigenvalues -- 0.36712 0.37263 0.37444 0.38344 0.38683 Beta virt. eigenvalues -- 0.38932 0.39229 0.39696 0.40112 0.40536 Beta virt. eigenvalues -- 0.40799 0.41067 0.41622 0.42042 0.42437 Beta virt. eigenvalues -- 0.42717 0.43550 0.43861 0.44670 0.45267 Beta virt. eigenvalues -- 0.45708 0.45968 0.46032 0.46533 0.47217 Beta virt. eigenvalues -- 0.47571 0.48112 0.48208 0.48568 0.48904 Beta virt. eigenvalues -- 0.49138 0.49466 0.50164 0.51288 0.51721 Beta virt. eigenvalues -- 0.52254 0.52624 0.52904 0.53147 0.53699 Beta virt. eigenvalues -- 0.54354 0.54997 0.55445 0.55828 0.56240 Beta virt. eigenvalues -- 0.56898 0.57087 0.57254 0.58049 0.58526 Beta virt. eigenvalues -- 0.58964 0.59209 0.60116 0.60774 0.60822 Beta virt. eigenvalues -- 0.61975 0.62379 0.62848 0.63247 0.63967 Beta virt. eigenvalues -- 0.64436 0.65595 0.66277 0.67450 0.67687 Beta virt. eigenvalues -- 0.68213 0.68583 0.68848 0.69745 0.70584 Beta virt. eigenvalues -- 0.71567 0.72521 0.73058 0.73675 0.74415 Beta virt. eigenvalues -- 0.74791 0.75326 0.75870 0.76797 0.77044 Beta virt. eigenvalues -- 0.77551 0.78340 0.79194 0.79539 0.80449 Beta virt. eigenvalues -- 0.80923 0.81259 0.82077 0.82559 0.83087 Beta virt. eigenvalues -- 0.83817 0.84248 0.84444 0.84971 0.85758 Beta virt. eigenvalues -- 0.86836 0.86883 0.87592 0.88356 0.88581 Beta virt. eigenvalues -- 0.88724 0.89568 0.90552 0.90952 0.91236 Beta virt. eigenvalues -- 0.91686 0.92771 0.92890 0.93565 0.94498 Beta virt. eigenvalues -- 0.94862 0.95281 0.95841 0.96276 0.97263 Beta virt. eigenvalues -- 0.97707 0.97860 0.97986 0.99029 0.99690 Beta virt. eigenvalues -- 1.00047 1.00815 1.00955 1.02138 1.02288 Beta virt. eigenvalues -- 1.02651 1.03705 1.03894 1.04720 1.05653 Beta virt. eigenvalues -- 1.05993 1.06686 1.07699 1.08225 1.08920 Beta virt. eigenvalues -- 1.09127 1.10049 1.10635 1.10956 1.11902 Beta virt. eigenvalues -- 1.12015 1.12213 1.13379 1.13575 1.13862 Beta virt. eigenvalues -- 1.14871 1.15560 1.15717 1.16760 1.17043 Beta virt. eigenvalues -- 1.18336 1.18595 1.19298 1.19861 1.20629 Beta virt. eigenvalues -- 1.21621 1.22459 1.22790 1.23251 1.24639 Beta virt. eigenvalues -- 1.25032 1.25867 1.27045 1.27671 1.28684 Beta virt. eigenvalues -- 1.28929 1.29421 1.29832 1.30192 1.31330 Beta virt. eigenvalues -- 1.31758 1.32333 1.33572 1.34416 1.34658 Beta virt. eigenvalues -- 1.35743 1.37117 1.37365 1.38410 1.38861 Beta virt. eigenvalues -- 1.39461 1.40299 1.40537 1.41491 1.42250 Beta virt. eigenvalues -- 1.42894 1.43327 1.44045 1.44255 1.45252 Beta virt. eigenvalues -- 1.46270 1.46922 1.47349 1.48349 1.48982 Beta virt. eigenvalues -- 1.50202 1.50625 1.51644 1.53001 1.53705 Beta virt. eigenvalues -- 1.54043 1.54620 1.54932 1.55433 1.56091 Beta virt. eigenvalues -- 1.56736 1.57765 1.58367 1.58659 1.59511 Beta virt. eigenvalues -- 1.60062 1.60946 1.61729 1.62066 1.62241 Beta virt. eigenvalues -- 1.62986 1.63020 1.63504 1.65114 1.65576 Beta virt. eigenvalues -- 1.65675 1.66083 1.67203 1.67889 1.68529 Beta virt. eigenvalues -- 1.68832 1.69646 1.70264 1.70836 1.71635 Beta virt. eigenvalues -- 1.72768 1.73530 1.74888 1.75446 1.76068 Beta virt. eigenvalues -- 1.76365 1.77450 1.77672 1.78879 1.79933 Beta virt. eigenvalues -- 1.80173 1.80737 1.81230 1.82301 1.83022 Beta virt. eigenvalues -- 1.83431 1.84235 1.85213 1.85449 1.86006 Beta virt. eigenvalues -- 1.86959 1.87975 1.88227 1.88895 1.89670 Beta virt. eigenvalues -- 1.91069 1.92245 1.92516 1.94327 1.94692 Beta virt. eigenvalues -- 1.95111 1.96016 1.97020 1.97887 1.98390 Beta virt. eigenvalues -- 1.99816 2.00047 2.00471 2.01728 2.03623 Beta virt. eigenvalues -- 2.04141 2.05180 2.06256 2.06473 2.07243 Beta virt. eigenvalues -- 2.08188 2.08798 2.09832 2.10516 2.12030 Beta virt. eigenvalues -- 2.12542 2.13601 2.14757 2.15070 2.16656 Beta virt. eigenvalues -- 2.17234 2.17357 2.18194 2.19902 2.20688 Beta virt. eigenvalues -- 2.21492 2.21861 2.22910 2.23838 2.24606 Beta virt. eigenvalues -- 2.25996 2.26597 2.27679 2.28044 2.29648 Beta virt. eigenvalues -- 2.30450 2.30795 2.31541 2.32336 2.34530 Beta virt. eigenvalues -- 2.35328 2.36016 2.36620 2.37659 2.39698 Beta virt. eigenvalues -- 2.40760 2.41351 2.42649 2.43418 2.44815 Beta virt. eigenvalues -- 2.45934 2.45988 2.47833 2.48749 2.49919 Beta virt. eigenvalues -- 2.50795 2.52677 2.53949 2.56793 2.57840 Beta virt. eigenvalues -- 2.58840 2.60305 2.62319 2.62568 2.62814 Beta virt. eigenvalues -- 2.65378 2.66548 2.67541 2.69890 2.73156 Beta virt. eigenvalues -- 2.73891 2.75696 2.76628 2.78202 2.80274 Beta virt. eigenvalues -- 2.81336 2.83733 2.85443 2.87129 2.89354 Beta virt. eigenvalues -- 2.90423 2.91829 2.93501 2.95044 2.99184 Beta virt. eigenvalues -- 2.99495 3.00048 3.04064 3.05424 3.08615 Beta virt. eigenvalues -- 3.09116 3.10946 3.11336 3.13871 3.16498 Beta virt. eigenvalues -- 3.16772 3.18155 3.21979 3.23080 3.25676 Beta virt. eigenvalues -- 3.26786 3.28159 3.29064 3.29745 3.32382 Beta virt. eigenvalues -- 3.33740 3.34252 3.34826 3.35955 3.37340 Beta virt. eigenvalues -- 3.39473 3.42630 3.43567 3.43977 3.45710 Beta virt. eigenvalues -- 3.46774 3.47619 3.48254 3.49127 3.50317 Beta virt. eigenvalues -- 3.51238 3.52362 3.52470 3.53628 3.54297 Beta virt. eigenvalues -- 3.57413 3.58204 3.58820 3.59505 3.60367 Beta virt. eigenvalues -- 3.62562 3.62754 3.63807 3.65583 3.66399 Beta virt. eigenvalues -- 3.67223 3.68052 3.68724 3.69117 3.70508 Beta virt. eigenvalues -- 3.71103 3.72291 3.73287 3.74175 3.74833 Beta virt. eigenvalues -- 3.76199 3.77464 3.78391 3.78927 3.80510 Beta virt. eigenvalues -- 3.81546 3.82394 3.82946 3.84119 3.84907 Beta virt. eigenvalues -- 3.85393 3.87257 3.88263 3.90561 3.91787 Beta virt. eigenvalues -- 3.92404 3.92860 3.94603 3.95201 3.96230 Beta virt. eigenvalues -- 3.97659 3.99030 4.00373 4.02428 4.03618 Beta virt. eigenvalues -- 4.04047 4.05110 4.06243 4.06935 4.07409 Beta virt. eigenvalues -- 4.07906 4.10084 4.10282 4.12156 4.12905 Beta virt. eigenvalues -- 4.14155 4.16237 4.17161 4.18085 4.20100 Beta virt. eigenvalues -- 4.20564 4.22521 4.23764 4.24334 4.24986 Beta virt. eigenvalues -- 4.26919 4.28920 4.29651 4.31023 4.32930 Beta virt. eigenvalues -- 4.34074 4.34914 4.37010 4.37782 4.39281 Beta virt. eigenvalues -- 4.40330 4.41907 4.42830 4.43753 4.44010 Beta virt. eigenvalues -- 4.47558 4.48049 4.49561 4.51964 4.53908 Beta virt. eigenvalues -- 4.54810 4.55384 4.55874 4.57378 4.59346 Beta virt. eigenvalues -- 4.61031 4.61354 4.62879 4.63456 4.64496 Beta virt. eigenvalues -- 4.65388 4.66537 4.67410 4.68450 4.69163 Beta virt. eigenvalues -- 4.70720 4.71087 4.72793 4.74351 4.75312 Beta virt. eigenvalues -- 4.77067 4.77689 4.80332 4.81896 4.84422 Beta virt. eigenvalues -- 4.85334 4.86570 4.87299 4.89642 4.90932 Beta virt. eigenvalues -- 4.92731 4.94577 4.96483 4.98529 5.00968 Beta virt. eigenvalues -- 5.01479 5.03313 5.04610 5.05132 5.05698 Beta virt. eigenvalues -- 5.06047 5.07221 5.09177 5.12440 5.12488 Beta virt. eigenvalues -- 5.14139 5.14699 5.18154 5.18436 5.19322 Beta virt. eigenvalues -- 5.21145 5.21531 5.22411 5.24345 5.24773 Beta virt. eigenvalues -- 5.25402 5.26979 5.27818 5.30408 5.31858 Beta virt. eigenvalues -- 5.33328 5.34418 5.37573 5.38445 5.39848 Beta virt. eigenvalues -- 5.42495 5.45094 5.46742 5.47079 5.49274 Beta virt. eigenvalues -- 5.49830 5.51381 5.53910 5.56235 5.58180 Beta virt. eigenvalues -- 5.59475 5.60880 5.62159 5.65904 5.68061 Beta virt. eigenvalues -- 5.71134 5.74604 5.75895 5.78600 5.80625 Beta virt. eigenvalues -- 5.84624 5.88016 5.90252 5.91460 5.92836 Beta virt. eigenvalues -- 5.95273 5.97580 5.98673 5.99469 6.02417 Beta virt. eigenvalues -- 6.04697 6.05602 6.07105 6.10172 6.11996 Beta virt. eigenvalues -- 6.14416 6.18084 6.25872 6.28911 6.31993 Beta virt. eigenvalues -- 6.34481 6.37038 6.39993 6.40497 6.45872 Beta virt. eigenvalues -- 6.48861 6.51639 6.53989 6.55537 6.57132 Beta virt. eigenvalues -- 6.59614 6.60537 6.61269 6.63713 6.66575 Beta virt. eigenvalues -- 6.68786 6.70965 6.73292 6.73788 6.74607 Beta virt. eigenvalues -- 6.78213 6.79869 6.82708 6.85383 6.90169 Beta virt. eigenvalues -- 6.92524 6.93056 6.94342 6.96276 7.01211 Beta virt. eigenvalues -- 7.03096 7.04698 7.09226 7.09635 7.13227 Beta virt. eigenvalues -- 7.14458 7.17353 7.22533 7.25785 7.29039 Beta virt. eigenvalues -- 7.31804 7.36769 7.40110 7.48825 7.54131 Beta virt. eigenvalues -- 7.56892 7.67789 7.76431 7.88458 7.91654 Beta virt. eigenvalues -- 8.02792 8.25750 8.40189 8.46540 14.01069 Beta virt. eigenvalues -- 15.64503 15.70710 16.19687 17.52291 17.72845 Beta virt. eigenvalues -- 18.13211 18.34238 18.94436 19.89102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.437338 0.432976 -0.017941 -0.011218 -0.000480 -0.045430 2 C 0.432976 7.643525 0.395517 0.548583 -0.886917 -0.300780 3 H -0.017941 0.395517 0.378665 0.013345 -0.082057 -0.016313 4 H -0.011218 0.548583 0.013345 0.410200 -0.125033 -0.020237 5 C -0.000480 -0.886917 -0.082057 -0.125033 8.679502 -0.807660 6 C -0.045430 -0.300780 -0.016313 -0.020237 -0.807660 7.317927 7 H -0.046913 -0.188986 -0.001861 -0.011430 -0.623083 0.098680 8 C 0.001603 0.037057 0.004671 0.002589 -0.009455 -0.375386 9 H 0.000790 -0.002867 0.000017 -0.001457 0.022565 -0.130310 10 H -0.001572 -0.003129 0.000486 0.000121 -0.036455 -0.145095 11 C 0.000409 -0.002679 -0.000031 0.000293 0.005009 0.099206 12 H 0.000314 -0.000271 -0.000106 -0.000025 0.018798 -0.038770 13 H -0.000193 0.000426 0.000021 0.000179 0.016692 0.006221 14 H 0.000022 0.000649 0.000098 0.000010 -0.012862 0.018835 15 C 0.001923 -0.204621 -0.006061 -0.054997 -0.847603 -0.117397 16 H -0.001691 -0.028556 -0.003988 -0.001458 0.067176 -0.025730 17 H 0.003285 0.065833 0.001118 0.002059 0.041568 -0.132631 18 H -0.003310 -0.098095 0.002722 -0.027937 -0.295762 0.084670 19 O 0.017791 -0.008806 0.000568 0.032187 -0.652343 0.300930 20 O -0.005235 0.018129 0.000131 -0.002391 -0.136482 0.063922 21 O 0.012931 -0.020147 0.005675 -0.001583 0.003583 -0.423846 22 O 0.000430 0.022182 -0.014574 0.002099 -0.050526 -0.133602 23 H -0.000310 0.000086 0.002107 -0.000138 0.002075 -0.001561 7 8 9 10 11 12 1 H -0.046913 0.001603 0.000790 -0.001572 0.000409 0.000314 2 C -0.188986 0.037057 -0.002867 -0.003129 -0.002679 -0.000271 3 H -0.001861 0.004671 0.000017 0.000486 -0.000031 -0.000106 4 H -0.011430 0.002589 -0.001457 0.000121 0.000293 -0.000025 5 C -0.623083 -0.009455 0.022565 -0.036455 0.005009 0.018798 6 C 0.098680 -0.375386 -0.130310 -0.145095 0.099206 -0.038770 7 H 1.177783 -0.100050 0.029570 0.062234 -0.114134 -0.022066 8 C -0.100050 6.384098 0.251081 0.443931 -0.187392 -0.023756 9 H 0.029570 0.251081 0.606865 -0.015750 -0.194835 0.005451 10 H 0.062234 0.443931 -0.015750 0.727479 -0.120313 -0.018460 11 C -0.114134 -0.187392 -0.194835 -0.120313 6.482326 0.393163 12 H -0.022066 -0.023756 0.005451 -0.018460 0.393163 0.366299 13 H -0.039285 -0.017235 -0.028075 -0.013319 0.476181 0.016493 14 H 0.004096 -0.025184 -0.027328 -0.000621 0.426866 -0.017975 15 C 0.068887 0.006419 0.033741 -0.035627 -0.004056 0.003272 16 H 0.000512 0.010103 -0.003660 -0.004513 0.002182 0.000409 17 H -0.017063 0.031956 0.004508 -0.036863 0.003168 0.000428 18 H 0.017116 -0.008372 -0.000903 0.005958 -0.001465 0.000176 19 O 0.082286 0.018730 -0.009798 0.009336 -0.000065 -0.000569 20 O 0.009680 0.013164 -0.067440 -0.018103 0.003324 -0.000456 21 O 0.119742 -0.020566 -0.002652 -0.002278 -0.021236 0.006461 22 O -0.022277 0.029967 -0.006752 0.024125 0.002952 0.005488 23 H 0.003324 -0.006479 0.004888 0.006235 -0.007081 0.003747 13 14 15 16 17 18 1 H -0.000193 0.000022 0.001923 -0.001691 0.003285 -0.003310 2 C 0.000426 0.000649 -0.204621 -0.028556 0.065833 -0.098095 3 H 0.000021 0.000098 -0.006061 -0.003988 0.001118 0.002722 4 H 0.000179 0.000010 -0.054997 -0.001458 0.002059 -0.027937 5 C 0.016692 -0.012862 -0.847603 0.067176 0.041568 -0.295762 6 C 0.006221 0.018835 -0.117397 -0.025730 -0.132631 0.084670 7 H -0.039285 0.004096 0.068887 0.000512 -0.017063 0.017116 8 C -0.017235 -0.025184 0.006419 0.010103 0.031956 -0.008372 9 H -0.028075 -0.027328 0.033741 -0.003660 0.004508 -0.000903 10 H -0.013319 -0.000621 -0.035627 -0.004513 -0.036863 0.005958 11 C 0.476181 0.426866 -0.004056 0.002182 0.003168 -0.001465 12 H 0.016493 -0.017975 0.003272 0.000409 0.000428 0.000176 13 H 0.382577 -0.005936 -0.000610 0.000492 0.000542 -0.000311 14 H -0.005936 0.379795 0.000445 -0.000417 0.000381 -0.000046 15 C -0.000610 0.000445 7.133671 0.308417 0.338831 0.630195 16 H 0.000492 -0.000417 0.308417 0.397755 -0.023239 -0.021148 17 H 0.000542 0.000381 0.338831 -0.023239 0.487820 -0.075278 18 H -0.000311 -0.000046 0.630195 -0.021148 -0.075278 0.626583 19 O -0.001126 0.000599 0.051430 -0.001790 -0.019695 -0.001258 20 O 0.000912 0.001815 0.006164 -0.005301 0.018713 0.004124 21 O -0.012050 -0.001575 0.033063 0.003009 0.006462 -0.000559 22 O 0.001548 0.002033 0.019146 0.005074 -0.001820 0.002564 23 H -0.001426 -0.000548 0.005951 -0.003638 0.000954 -0.000129 19 20 21 22 23 1 H 0.017791 -0.005235 0.012931 0.000430 -0.000310 2 C -0.008806 0.018129 -0.020147 0.022182 0.000086 3 H 0.000568 0.000131 0.005675 -0.014574 0.002107 4 H 0.032187 -0.002391 -0.001583 0.002099 -0.000138 5 C -0.652343 -0.136482 0.003583 -0.050526 0.002075 6 C 0.300930 0.063922 -0.423846 -0.133602 -0.001561 7 H 0.082286 0.009680 0.119742 -0.022277 0.003324 8 C 0.018730 0.013164 -0.020566 0.029967 -0.006479 9 H -0.009798 -0.067440 -0.002652 -0.006752 0.004888 10 H 0.009336 -0.018103 -0.002278 0.024125 0.006235 11 C -0.000065 0.003324 -0.021236 0.002952 -0.007081 12 H -0.000569 -0.000456 0.006461 0.005488 0.003747 13 H -0.001126 0.000912 -0.012050 0.001548 -0.001426 14 H 0.000599 0.001815 -0.001575 0.002033 -0.000548 15 C 0.051430 0.006164 0.033063 0.019146 0.005951 16 H -0.001790 -0.005301 0.003009 0.005074 -0.003638 17 H -0.019695 0.018713 0.006462 -0.001820 0.000954 18 H -0.001258 0.004124 -0.000559 0.002564 -0.000129 19 O 8.849647 -0.322399 0.002852 0.004352 -0.000768 20 O -0.322399 8.823381 0.003692 -0.000549 0.000026 21 O 0.002852 0.003692 9.114978 -0.210500 0.022736 22 O 0.004352 -0.000549 -0.210500 8.430328 0.143113 23 H -0.000768 0.000026 0.022736 0.143113 0.725871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001876 -0.007033 0.002312 -0.007190 0.008613 -0.003580 2 C -0.007033 0.031521 -0.000667 0.014479 -0.029741 0.022224 3 H 0.002312 -0.000667 -0.002008 0.002336 0.001895 -0.004131 4 H -0.007190 0.014479 0.002336 0.011789 -0.030105 0.007718 5 C 0.008613 -0.029741 0.001895 -0.030105 -0.140535 0.115242 6 C -0.003580 0.022224 -0.004131 0.007718 0.115242 0.037458 7 H 0.004127 -0.011934 -0.000636 -0.002603 0.028821 -0.058552 8 C 0.002109 -0.010380 0.000107 -0.002768 0.014589 -0.072274 9 H 0.000423 -0.002123 -0.000043 -0.000594 -0.010230 -0.026503 10 H 0.000324 -0.002951 -0.000193 -0.000558 0.011595 -0.056414 11 C -0.000218 0.001452 0.000105 0.000167 -0.003118 0.028794 12 H 0.000015 0.000303 0.000052 -0.000023 -0.004106 0.003991 13 H 0.000004 0.000227 0.000017 0.000018 -0.002448 0.004766 14 H -0.000013 -0.000027 -0.000016 0.000026 0.002726 0.000598 15 C 0.000037 -0.009001 0.000575 0.000794 -0.000273 0.035697 16 H 0.000146 -0.001667 -0.000651 -0.001051 0.004738 -0.011391 17 H -0.000588 0.005225 0.001017 0.001929 -0.014024 0.031117 18 H 0.000433 -0.001738 -0.000979 -0.000196 0.005800 -0.006527 19 O -0.001984 0.013969 0.001242 0.008941 0.002560 -0.067267 20 O -0.000135 -0.000606 -0.000105 -0.000915 0.026881 0.020219 21 O -0.000270 -0.000272 -0.000273 0.000578 0.001609 0.007501 22 O 0.000018 -0.000113 -0.000048 0.000087 -0.001799 -0.000017 23 H -0.000005 0.000014 0.000057 0.000013 -0.001127 0.000166 7 8 9 10 11 12 1 H 0.004127 0.002109 0.000423 0.000324 -0.000218 0.000015 2 C -0.011934 -0.010380 -0.002123 -0.002951 0.001452 0.000303 3 H -0.000636 0.000107 -0.000043 -0.000193 0.000105 0.000052 4 H -0.002603 -0.002768 -0.000594 -0.000558 0.000167 -0.000023 5 C 0.028821 0.014589 -0.010230 0.011595 -0.003118 -0.004106 6 C -0.058552 -0.072274 -0.026503 -0.056414 0.028794 0.003991 7 H 0.017032 0.017397 0.009131 0.005319 -0.005025 0.001102 8 C 0.017397 0.056571 0.016603 0.019004 -0.021829 0.001920 9 H 0.009131 0.016603 0.010041 0.019588 -0.009614 -0.000585 10 H 0.005319 0.019004 0.019588 0.033090 -0.014495 0.000478 11 C -0.005025 -0.021829 -0.009614 -0.014495 0.014433 -0.000643 12 H 0.001102 0.001920 -0.000585 0.000478 -0.000643 -0.002897 13 H -0.000721 -0.003487 -0.002998 -0.002267 0.003597 -0.000688 14 H -0.000942 -0.003361 -0.000674 -0.002698 0.002701 0.001933 15 C -0.000418 -0.005064 -0.004620 -0.002342 0.001509 -0.000179 16 H 0.000164 0.002930 0.001250 0.001244 -0.000327 -0.000005 17 H -0.001973 -0.008299 -0.007724 -0.007226 0.001798 -0.000047 18 H -0.000054 0.001354 0.000579 -0.000090 0.000094 -0.000010 19 O 0.016926 0.005299 0.015744 0.003479 -0.003206 0.000357 20 O -0.012189 -0.003641 -0.014435 -0.004219 0.003274 0.000028 21 O -0.002767 -0.004347 -0.002387 -0.005337 0.003099 -0.000814 22 O 0.000655 0.000490 0.000015 0.001455 -0.000570 -0.000116 23 H 0.000342 0.000651 0.000103 0.000832 -0.000339 -0.000151 13 14 15 16 17 18 1 H 0.000004 -0.000013 0.000037 0.000146 -0.000588 0.000433 2 C 0.000227 -0.000027 -0.009001 -0.001667 0.005225 -0.001738 3 H 0.000017 -0.000016 0.000575 -0.000651 0.001017 -0.000979 4 H 0.000018 0.000026 0.000794 -0.001051 0.001929 -0.000196 5 C -0.002448 0.002726 -0.000273 0.004738 -0.014024 0.005800 6 C 0.004766 0.000598 0.035697 -0.011391 0.031117 -0.006527 7 H -0.000721 -0.000942 -0.000418 0.000164 -0.001973 -0.000054 8 C -0.003487 -0.003361 -0.005064 0.002930 -0.008299 0.001354 9 H -0.002998 -0.000674 -0.004620 0.001250 -0.007724 0.000579 10 H -0.002267 -0.002698 -0.002342 0.001244 -0.007226 -0.000090 11 C 0.003597 0.002701 0.001509 -0.000327 0.001798 0.000094 12 H -0.000688 0.001933 -0.000179 -0.000005 -0.000047 -0.000010 13 H 0.001299 0.001580 0.000253 -0.000021 0.000267 -0.000013 14 H 0.001580 -0.002734 0.000211 -0.000032 0.000379 0.000007 15 C 0.000253 0.000211 -0.008719 0.008409 -0.008235 0.002331 16 H -0.000021 -0.000032 0.008409 -0.005323 0.002098 -0.000616 17 H 0.000267 0.000379 -0.008235 0.002098 0.002531 0.003055 18 H -0.000013 0.000007 0.002331 -0.000616 0.003055 -0.004245 19 O -0.000476 -0.000732 -0.010536 -0.000342 0.005398 -0.001798 20 O 0.001086 0.000461 -0.004014 0.001271 -0.012826 0.001431 21 O 0.000386 0.000681 0.001346 -0.000806 0.001663 -0.000240 22 O -0.000113 -0.000046 -0.000345 0.000386 -0.000175 -0.000036 23 H -0.000064 0.000021 -0.000281 0.000118 -0.000144 0.000010 19 20 21 22 23 1 H -0.001984 -0.000135 -0.000270 0.000018 -0.000005 2 C 0.013969 -0.000606 -0.000272 -0.000113 0.000014 3 H 0.001242 -0.000105 -0.000273 -0.000048 0.000057 4 H 0.008941 -0.000915 0.000578 0.000087 0.000013 5 C 0.002560 0.026881 0.001609 -0.001799 -0.001127 6 C -0.067267 0.020219 0.007501 -0.000017 0.000166 7 H 0.016926 -0.012189 -0.002767 0.000655 0.000342 8 C 0.005299 -0.003641 -0.004347 0.000490 0.000651 9 H 0.015744 -0.014435 -0.002387 0.000015 0.000103 10 H 0.003479 -0.004219 -0.005337 0.001455 0.000832 11 C -0.003206 0.003274 0.003099 -0.000570 -0.000339 12 H 0.000357 0.000028 -0.000814 -0.000116 -0.000151 13 H -0.000476 0.001086 0.000386 -0.000113 -0.000064 14 H -0.000732 0.000461 0.000681 -0.000046 0.000021 15 C -0.010536 -0.004014 0.001346 -0.000345 -0.000281 16 H -0.000342 0.001271 -0.000806 0.000386 0.000118 17 H 0.005398 -0.012826 0.001663 -0.000175 -0.000144 18 H -0.001798 0.001431 -0.000240 -0.000036 0.000010 19 O 0.490160 -0.176441 -0.000438 0.000279 0.000097 20 O -0.176441 0.871878 0.000205 0.000009 -0.000012 21 O -0.000438 0.000205 0.006477 -0.001263 -0.000590 22 O 0.000279 0.000009 -0.001263 0.000605 0.000165 23 H 0.000097 -0.000012 -0.000590 0.000165 0.000041 Mulliken charges and spin densities: 1 2 1 H 0.224479 -0.000580 2 C -1.419108 0.011159 3 H 0.337791 -0.000036 4 H 0.246237 0.002871 5 C 1.709750 -0.012438 6 C 0.724359 0.008836 7 H 0.513239 0.003203 8 C -0.461494 0.003574 9 H 0.532352 -0.009052 10 H 0.172195 -0.002383 11 C -1.241793 0.001637 12 H 0.301956 -0.000087 13 H 0.217283 0.000204 14 H 0.256848 0.000051 15 C -1.370585 -0.002865 16 H 0.330000 0.000521 17 H 0.298963 -0.004781 18 H 0.160466 -0.001450 19 O -0.352090 0.301231 20 O -0.408820 0.697203 21 O -0.618192 0.003742 22 O -0.254804 -0.000477 23 H 0.100967 -0.000083 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.610600 0.013415 5 C 1.709750 -0.012438 6 C 1.237597 0.012039 8 C 0.243054 -0.007862 11 C -0.465707 0.001806 15 C -0.581156 -0.008575 19 O -0.352090 0.301231 20 O -0.408820 0.697203 21 O -0.618192 0.003742 22 O -0.153837 -0.000561 APT charges: 1 1 H 0.008218 2 C -0.019530 3 H 0.031970 4 H 0.000692 5 C 0.374741 6 C 0.380718 7 H -0.020815 8 C -0.008925 9 H 0.026074 10 H -0.009985 11 C 0.071910 12 H -0.017931 13 H -0.015218 14 H -0.022406 15 C -0.057080 16 H 0.043284 17 H 0.026285 18 H 0.000554 19 O -0.275166 20 O -0.148365 21 O -0.319979 22 O -0.297229 23 H 0.248184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.021349 5 C 0.374741 6 C 0.359903 8 C 0.007164 11 C 0.016354 15 C 0.013044 19 O -0.275166 20 O -0.148365 21 O -0.319979 22 O -0.049045 Electronic spatial extent (au): = 1531.7836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0562 Y= -0.8868 Z= 0.9674 Tot= 2.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3559 YY= -65.9219 ZZ= -60.4040 XY= -5.2269 XZ= -1.2994 YZ= -0.8275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5380 YY= -4.0280 ZZ= 1.4899 XY= -5.2269 XZ= -1.2994 YZ= -0.8275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0585 YYY= -2.8782 ZZZ= -2.9456 XYY= -6.7326 XXY= -18.0851 XXZ= 10.3815 XZZ= 0.0840 YZZ= 0.2191 YYZ= 1.2497 XYZ= 4.7387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.4353 YYYY= -676.3391 ZZZZ= -280.0652 XXXY= 42.5665 XXXZ= -16.5570 YYYX= 12.7572 YYYZ= -0.7949 ZZZX= -7.3193 ZZZY= -4.5271 XXYY= -278.3168 XXZZ= -213.0250 YYZZ= -155.2997 XXYZ= -6.7773 YYXZ= -6.9788 ZZXY= 9.8109 N-N= 6.182194591954D+02 E-N=-2.494307243367D+03 KE= 5.340830751854D+02 Exact polarizability: 97.213 -0.470 98.129 -0.675 0.229 84.447 Approx polarizability: 96.316 3.917 105.691 -2.252 0.023 98.924 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.49855 -0.17789 -0.16630 2 C(13) -0.00003 -0.03682 -0.01314 -0.01228 3 H(1) -0.00028 -1.23529 -0.44078 -0.41205 4 H(1) -0.00005 -0.20297 -0.07243 -0.06770 5 C(13) -0.00925 -10.39861 -3.71048 -3.46860 6 C(13) 0.01184 13.30969 4.74923 4.43963 7 H(1) -0.00011 -0.49286 -0.17587 -0.16440 8 C(13) 0.00376 4.22642 1.50809 1.40978 9 H(1) 0.00028 1.25110 0.44642 0.41732 10 H(1) 0.00000 -0.01477 -0.00527 -0.00493 11 C(13) 0.00048 0.54379 0.19404 0.18139 12 H(1) 0.00002 0.10996 0.03924 0.03668 13 H(1) 0.00000 -0.00178 -0.00064 -0.00059 14 H(1) 0.00000 -0.00605 -0.00216 -0.00202 15 C(13) 0.00128 1.43623 0.51248 0.47907 16 H(1) -0.00051 -2.28756 -0.81626 -0.76305 17 H(1) -0.00013 -0.59554 -0.21250 -0.19865 18 H(1) -0.00011 -0.49689 -0.17730 -0.16574 19 O(17) 0.04049 -24.54701 -8.75898 -8.18800 20 O(17) 0.03986 -24.16022 -8.62097 -8.05898 21 O(17) 0.00152 -0.92426 -0.32980 -0.30830 22 O(17) 0.00005 -0.02813 -0.01004 -0.00938 23 H(1) 0.00003 0.14337 0.05116 0.04782 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003901 0.005562 -0.001661 2 Atom -0.004806 0.009634 -0.004828 3 Atom -0.002050 0.004417 -0.002367 4 Atom -0.004039 0.009066 -0.005027 5 Atom -0.000004 0.006730 -0.006726 6 Atom 0.023039 -0.008550 -0.014489 7 Atom 0.007008 -0.004702 -0.002306 8 Atom 0.011467 -0.006092 -0.005375 9 Atom 0.014694 -0.007286 -0.007407 10 Atom 0.003270 -0.002343 -0.000927 11 Atom 0.004571 -0.002303 -0.002268 12 Atom 0.002155 -0.000920 -0.001235 13 Atom 0.003105 -0.001664 -0.001441 14 Atom 0.002298 -0.001095 -0.001202 15 Atom -0.010586 -0.001854 0.012441 16 Atom -0.001843 0.001485 0.000357 17 Atom -0.004836 -0.002678 0.007514 18 Atom -0.005308 0.002832 0.002476 19 Atom 0.684844 -0.590235 -0.094609 20 Atom 1.233275 -1.074326 -0.158949 21 Atom 0.017805 -0.008842 -0.008963 22 Atom 0.001643 0.000102 -0.001745 23 Atom 0.000879 -0.000053 -0.000826 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001814 0.001112 0.005151 2 Atom 0.003769 0.001519 0.003128 3 Atom 0.001677 0.000080 -0.000062 4 Atom -0.003163 -0.000139 0.000994 5 Atom 0.008267 -0.002375 -0.004585 6 Atom -0.000166 0.001704 -0.000074 7 Atom 0.004825 0.007513 0.001897 8 Atom 0.003243 -0.004400 -0.000556 9 Atom -0.000607 -0.006955 0.001130 10 Atom 0.001725 -0.003204 -0.000887 11 Atom -0.000443 0.000750 -0.000125 12 Atom 0.000496 0.000122 0.000053 13 Atom -0.000594 0.001265 -0.000189 14 Atom -0.000582 -0.000441 0.000169 15 Atom 0.004383 -0.002463 -0.006226 16 Atom 0.002691 -0.002106 -0.003739 17 Atom 0.003578 -0.007190 -0.007615 18 Atom -0.001452 0.001294 -0.007872 19 Atom -0.581591 1.056112 -0.465996 20 Atom -1.081096 1.889728 -0.773847 21 Atom 0.004899 0.005318 -0.000711 22 Atom 0.002126 -0.001000 0.000147 23 Atom 0.001338 -0.000500 -0.000339 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.376 -0.848 -0.793 -0.5995 -0.2775 0.7507 1 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.7827 -0.3994 0.4774 Bcc 0.0086 4.589 1.638 1.531 0.1674 0.8737 0.4567 Baa -0.0064 -0.853 -0.304 -0.285 0.7607 -0.0527 -0.6470 2 C(13) Bbb -0.0049 -0.660 -0.235 -0.220 0.6024 -0.3138 0.7339 Bcc 0.0113 1.513 0.540 0.505 0.2417 0.9480 0.2069 Baa -0.0025 -1.342 -0.479 -0.448 0.8258 -0.2044 -0.5257 3 H(1) Bbb -0.0023 -1.233 -0.440 -0.411 0.5119 -0.1198 0.8507 Bcc 0.0048 2.575 0.919 0.859 0.2368 0.9715 -0.0057 Baa -0.0051 -2.729 -0.974 -0.910 -0.2162 -0.1162 0.9694 4 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.9507 0.2008 0.2361 Bcc 0.0099 5.259 1.877 1.754 -0.2221 0.9727 0.0670 Baa -0.0081 -1.093 -0.390 -0.365 -0.0463 0.3176 0.9471 5 C(13) Bbb -0.0054 -0.730 -0.260 -0.243 0.8437 -0.4951 0.2073 Bcc 0.0136 1.823 0.651 0.608 0.5347 0.8087 -0.2451 Baa -0.0146 -1.955 -0.697 -0.652 -0.0452 0.0111 0.9989 6 C(13) Bbb -0.0085 -1.147 -0.409 -0.383 0.0058 0.9999 -0.0108 Bcc 0.0231 3.102 1.107 1.035 0.9990 -0.0053 0.0453 Baa -0.0070 -3.750 -1.338 -1.251 -0.5268 0.6083 0.5937 7 H(1) Bbb -0.0057 -3.030 -1.081 -1.011 0.1101 0.7414 -0.6620 Bcc 0.0127 6.781 2.419 2.262 0.8428 0.2834 0.4575 Baa -0.0068 -0.913 -0.326 -0.305 -0.2667 0.8235 -0.5008 8 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 0.1076 0.5418 0.8336 Bcc 0.0131 1.759 0.628 0.587 0.9577 0.1685 -0.2331 Baa -0.0098 -5.207 -1.858 -1.737 0.2480 -0.3517 0.9027 9 H(1) Bbb -0.0070 -3.722 -1.328 -1.241 0.1316 0.9354 0.3283 Bcc 0.0167 8.928 3.186 2.978 0.9598 -0.0374 -0.2783 Baa -0.0028 -1.511 -0.539 -0.504 -0.3101 0.9473 -0.0807 10 H(1) Bbb -0.0027 -1.414 -0.505 -0.472 0.4168 0.2117 0.8840 Bcc 0.0055 2.925 1.044 0.976 0.8545 0.2405 -0.4604 Baa -0.0024 -0.324 -0.116 -0.108 -0.0376 0.6667 0.7443 11 C(13) Bbb -0.0023 -0.304 -0.108 -0.101 0.1204 0.7425 -0.6590 Bcc 0.0047 0.628 0.224 0.210 0.9920 -0.0649 0.1082 Baa -0.0012 -0.664 -0.237 -0.222 -0.0155 -0.1381 0.9903 12 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.1593 0.9781 0.1339 Bcc 0.0022 1.194 0.426 0.398 0.9871 0.1556 0.0372 Baa -0.0018 -0.955 -0.341 -0.319 -0.1494 0.5370 0.8302 13 H(1) Bbb -0.0017 -0.916 -0.327 -0.306 0.2335 0.8351 -0.4981 Bcc 0.0035 1.872 0.668 0.624 0.9608 -0.1194 0.2502 Baa -0.0013 -0.707 -0.252 -0.236 0.0054 -0.5820 0.8132 14 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.2085 0.7960 0.5683 Bcc 0.0025 1.309 0.467 0.437 0.9780 -0.1665 -0.1256 Baa -0.0124 -1.665 -0.594 -0.555 0.9224 -0.3863 -0.0054 15 C(13) Bbb -0.0029 -0.395 -0.141 -0.132 0.3562 0.8450 0.3989 Bcc 0.0154 2.060 0.735 0.687 -0.1496 -0.3699 0.9170 Baa -0.0033 -1.784 -0.636 -0.595 0.8811 -0.4723 0.0242 16 H(1) Bbb -0.0028 -1.503 -0.536 -0.501 0.2639 0.5335 0.8036 Bcc 0.0062 3.286 1.173 1.096 0.3925 0.7017 -0.5947 Baa -0.0081 -4.344 -1.550 -1.449 0.9155 -0.0419 0.4001 17 H(1) Bbb -0.0067 -3.581 -1.278 -1.195 -0.1388 0.9006 0.4119 Bcc 0.0149 7.925 2.828 2.644 -0.3776 -0.4326 0.8187 Baa -0.0056 -2.970 -1.060 -0.991 0.9610 0.2583 0.0983 18 H(1) Bbb -0.0052 -2.773 -0.989 -0.925 -0.2490 0.6547 0.7137 Bcc 0.0108 5.743 2.049 1.916 -0.1200 0.7104 -0.6935 Baa -0.8803 63.701 22.730 21.249 -0.2117 0.6890 0.6931 19 O(17) Bbb -0.7857 56.850 20.286 18.963 0.5947 0.6536 -0.4681 Bcc 1.6660 -120.552 -43.016 -40.212 0.7756 -0.3131 0.5481 Baa -1.5158 109.680 39.137 36.585 0.0250 0.8830 0.4688 20 O(17) Bbb -1.4705 106.404 37.968 35.493 -0.6267 -0.3515 0.6955 Bcc 2.9863 -216.085 -77.104 -72.078 0.7789 -0.3111 0.5445 Baa -0.0114 0.825 0.294 0.275 -0.2403 0.6573 0.7143 21 O(17) Bbb -0.0082 0.593 0.211 0.198 -0.0001 0.7358 -0.6772 Bcc 0.0196 -1.418 -0.506 -0.473 0.9707 0.1628 0.1767 Baa -0.0023 0.170 0.061 0.057 0.4234 -0.4158 0.8049 22 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.3804 0.7247 0.5745 Bcc 0.0032 -0.235 -0.084 -0.078 0.8222 0.5494 -0.1487 Baa -0.0010 -0.537 -0.192 -0.179 -0.6034 0.7577 -0.2484 23 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.0200 0.3258 0.9452 Bcc 0.0020 1.046 0.373 0.349 0.7972 0.5654 -0.2118 --------------------------------------------------------------------------------- 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 --- -5.7944 -2.9928 -0.0012 -0.0007 -0.0006 5.6372 Low frequencies --- 45.0117 88.7198 111.2340 Diagonal vibrational polarizability: 17.1570032 45.3141795 40.6589433 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 44.9004 88.7171 111.2317 Red. masses -- 5.1721 2.5982 7.2679 Frc consts -- 0.0061 0.0120 0.0530 IR Inten -- 1.9179 1.5134 2.3143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.19 0.18 -0.04 0.00 0.01 -0.04 -0.09 0.11 2 6 -0.06 -0.09 0.18 -0.02 0.00 0.00 -0.09 -0.01 0.13 3 1 -0.09 -0.03 0.28 0.00 -0.01 0.01 -0.13 0.03 0.17 4 1 -0.07 -0.11 0.17 -0.01 0.02 -0.01 -0.10 -0.03 0.18 5 6 0.01 0.00 0.07 -0.03 -0.01 0.01 -0.08 0.06 0.00 6 6 0.03 0.07 0.04 -0.04 -0.02 0.04 -0.08 0.02 -0.03 7 1 0.08 0.19 0.09 -0.05 -0.01 0.04 -0.08 0.04 -0.02 8 6 -0.01 -0.03 0.13 -0.03 -0.04 0.06 -0.08 0.02 -0.01 9 1 -0.04 -0.02 0.20 0.06 -0.13 0.27 -0.08 0.03 -0.04 10 1 0.00 -0.13 0.09 -0.23 -0.15 -0.02 -0.04 0.02 0.00 11 6 -0.03 -0.02 0.17 0.13 0.22 -0.10 -0.12 -0.01 0.05 12 1 -0.01 -0.02 0.10 0.09 0.30 -0.42 -0.10 -0.03 0.10 13 1 -0.04 0.06 0.21 0.37 0.43 0.04 -0.18 -0.03 0.03 14 1 -0.04 -0.08 0.23 0.06 0.12 -0.03 -0.09 -0.01 0.06 15 6 -0.01 0.11 0.08 0.01 0.00 0.01 -0.07 0.21 0.00 16 1 -0.14 0.26 0.16 0.08 -0.05 0.01 0.05 0.13 0.04 17 1 0.15 0.21 -0.03 -0.06 -0.02 0.02 -0.19 0.19 -0.04 18 1 -0.05 -0.04 0.11 0.03 0.08 -0.02 -0.03 0.37 0.01 19 8 0.11 -0.12 0.02 -0.06 0.01 -0.01 -0.13 0.03 -0.14 20 8 -0.09 0.04 -0.26 -0.08 0.01 -0.02 0.44 -0.13 0.13 21 8 0.03 0.10 -0.13 -0.03 -0.03 0.03 -0.06 0.02 -0.05 22 8 0.02 -0.06 -0.22 0.12 -0.13 0.00 0.19 -0.15 -0.09 23 1 0.03 -0.08 -0.20 0.12 -0.21 0.09 0.19 -0.27 0.08 4 5 6 A A A Frequencies -- 145.4940 187.6998 209.4452 Red. masses -- 3.9777 1.5821 1.0916 Frc consts -- 0.0496 0.0328 0.0282 IR Inten -- 0.4724 1.6699 2.4200 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.03 -0.05 0.15 -0.02 0.03 0.32 0.11 -0.01 2 6 -0.13 -0.03 -0.06 0.07 -0.01 0.04 0.01 -0.02 0.03 3 1 -0.17 -0.01 -0.08 0.06 -0.01 0.00 -0.22 0.03 -0.21 4 1 -0.13 -0.10 -0.08 0.06 0.01 0.12 -0.06 -0.21 0.30 5 6 -0.03 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.00 0.08 -0.02 0.00 -0.05 -0.03 0.01 0.00 -0.01 7 1 0.02 0.05 -0.03 0.00 -0.07 -0.04 0.02 0.01 -0.01 8 6 0.00 0.14 -0.08 0.08 0.02 -0.04 0.01 0.00 0.00 9 1 -0.05 0.19 -0.21 0.13 -0.01 -0.14 0.00 0.01 0.00 10 1 0.08 0.24 -0.02 0.14 0.09 0.00 0.02 -0.01 -0.01 11 6 -0.08 -0.03 -0.05 0.05 0.08 0.08 -0.01 -0.01 0.02 12 1 -0.08 -0.07 0.24 -0.18 0.19 0.55 0.03 -0.03 -0.05 13 1 -0.19 -0.28 -0.19 -0.07 -0.32 -0.13 -0.02 0.07 0.05 14 1 -0.01 0.13 -0.19 0.37 0.43 -0.08 -0.04 -0.08 0.07 15 6 -0.06 -0.10 0.00 -0.04 0.02 0.00 0.02 0.00 0.00 16 1 -0.09 -0.09 -0.03 -0.03 0.01 0.00 0.36 -0.30 -0.05 17 1 -0.01 -0.11 0.03 -0.07 0.02 -0.01 -0.37 -0.13 0.08 18 1 -0.07 -0.16 -0.01 -0.04 0.05 0.03 0.13 0.44 -0.02 19 8 0.09 -0.08 0.11 -0.05 0.02 -0.01 0.00 -0.02 -0.01 20 8 -0.10 -0.02 0.01 -0.06 0.01 0.01 -0.03 -0.01 -0.01 21 8 -0.04 0.10 0.03 -0.03 -0.03 -0.02 -0.02 0.02 -0.01 22 8 0.30 -0.03 0.03 -0.01 -0.06 -0.03 0.01 0.03 -0.01 23 1 0.33 -0.06 0.31 0.01 -0.02 0.01 0.04 0.15 0.09 7 8 9 A A A Frequencies -- 212.0645 235.0701 248.1698 Red. masses -- 1.8650 1.2532 1.3289 Frc consts -- 0.0494 0.0408 0.0482 IR Inten -- 0.4138 58.0836 41.2541 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.02 -0.01 -0.25 -0.22 0.07 0.31 0.25 -0.06 2 6 0.06 0.00 0.01 0.01 -0.03 0.04 0.01 0.04 -0.03 3 1 0.00 0.00 -0.09 0.23 -0.06 0.29 -0.22 0.06 -0.32 4 1 0.03 -0.02 0.17 0.08 0.15 -0.19 -0.06 -0.15 0.22 5 6 -0.02 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.02 6 6 -0.01 -0.02 -0.10 0.01 -0.01 -0.02 0.00 -0.01 0.04 7 1 -0.03 -0.07 -0.12 0.03 -0.02 -0.02 -0.02 -0.01 0.04 8 6 0.05 -0.01 -0.06 0.04 0.02 -0.03 0.00 0.00 0.03 9 1 0.07 -0.02 -0.09 0.04 0.03 -0.08 -0.01 0.00 0.03 10 1 0.12 -0.03 -0.06 0.09 0.07 0.00 -0.02 0.02 0.04 11 6 -0.01 0.05 0.11 0.01 -0.01 0.01 0.01 -0.03 -0.04 12 1 0.09 0.01 -0.18 0.08 -0.05 -0.11 0.02 -0.03 -0.03 13 1 -0.08 0.43 0.27 -0.02 0.12 0.07 0.06 -0.08 -0.05 14 1 -0.09 -0.25 0.39 -0.06 -0.13 0.10 -0.02 0.00 -0.09 15 6 -0.16 0.01 -0.02 0.04 0.01 0.00 0.00 0.00 0.01 16 1 -0.35 0.14 -0.05 0.08 -0.02 0.02 -0.20 0.18 0.05 17 1 -0.04 0.07 -0.09 0.02 0.00 0.00 0.22 0.09 -0.04 18 1 -0.23 -0.17 0.09 0.05 0.04 -0.04 -0.07 -0.24 0.04 19 8 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.01 0.01 0.00 20 8 -0.01 0.00 0.00 -0.04 -0.02 0.05 0.04 0.03 -0.03 21 8 0.00 -0.05 0.00 -0.03 0.02 -0.02 -0.04 0.01 0.03 22 8 0.05 0.03 0.05 0.00 -0.02 -0.04 -0.04 -0.09 -0.03 23 1 0.05 0.01 0.06 0.18 0.60 0.39 0.13 0.47 0.36 10 11 12 A A A Frequencies -- 274.2619 304.5164 315.1326 Red. masses -- 2.0206 2.3177 3.2900 Frc consts -- 0.0896 0.1266 0.1925 IR Inten -- 13.5906 5.2389 6.4483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.01 -0.02 0.00 -0.07 -0.01 -0.12 0.05 -0.02 2 6 0.03 0.07 -0.05 -0.06 -0.05 0.00 -0.15 -0.02 -0.02 3 1 0.25 -0.01 0.08 -0.17 0.01 0.00 -0.32 0.07 -0.07 4 1 0.09 0.25 -0.25 -0.09 -0.15 0.07 -0.18 -0.22 -0.01 5 6 -0.01 0.03 0.00 0.00 0.01 -0.05 0.02 0.03 0.01 6 6 -0.02 0.00 0.00 0.01 0.01 -0.05 -0.02 -0.04 -0.04 7 1 -0.06 0.01 0.00 -0.01 0.10 -0.01 0.00 -0.13 -0.08 8 6 -0.07 -0.04 0.02 -0.07 -0.15 0.07 -0.05 0.03 -0.14 9 1 -0.06 -0.06 0.10 -0.08 -0.18 0.31 -0.01 0.01 -0.23 10 1 -0.12 -0.09 -0.01 -0.18 -0.34 -0.03 0.03 0.11 -0.09 11 6 -0.05 0.05 0.02 0.02 0.00 0.00 -0.11 0.14 0.04 12 1 -0.16 0.12 0.12 -0.17 0.13 0.14 -0.18 0.19 0.03 13 1 -0.03 -0.05 -0.03 0.12 -0.20 -0.08 -0.23 0.27 0.09 14 1 0.07 0.17 -0.03 0.17 0.22 -0.13 0.02 0.07 0.22 15 6 -0.11 -0.03 0.01 -0.02 0.06 -0.04 0.17 0.08 -0.01 16 1 0.08 -0.25 -0.12 -0.10 0.16 0.00 0.21 0.13 0.14 17 1 -0.43 -0.14 0.08 0.08 0.12 -0.11 0.29 0.12 -0.04 18 1 -0.05 0.26 0.08 -0.05 -0.04 -0.02 0.19 0.05 -0.16 19 8 0.12 -0.04 0.05 0.00 0.01 -0.02 0.11 0.00 0.09 20 8 0.09 0.04 -0.09 -0.04 -0.04 0.07 -0.02 0.02 0.06 21 8 0.03 -0.05 0.02 0.09 -0.03 -0.05 0.10 -0.15 0.00 22 8 -0.03 -0.04 0.01 0.07 0.15 0.03 -0.06 -0.09 -0.01 23 1 0.07 0.35 0.21 0.15 0.44 0.18 -0.03 0.10 -0.03 13 14 15 A A A Frequencies -- 338.3633 357.3885 390.8564 Red. masses -- 2.8095 3.8789 3.1140 Frc consts -- 0.1895 0.2919 0.2803 IR Inten -- 0.3755 2.3507 2.8892 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.03 0.06 0.15 0.00 -0.08 0.06 -0.44 0.11 2 6 0.18 0.00 0.08 0.16 0.00 -0.08 -0.02 -0.11 0.15 3 1 0.24 -0.06 0.03 0.29 -0.09 -0.09 -0.17 0.08 0.39 4 1 0.17 0.15 0.24 0.18 0.16 -0.09 -0.06 -0.21 0.29 5 6 0.00 -0.03 0.03 0.03 -0.05 -0.07 0.04 0.07 -0.12 6 6 -0.04 0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.02 -0.05 7 1 0.02 0.03 0.01 -0.08 0.00 -0.02 -0.13 -0.01 -0.07 8 6 -0.15 0.01 -0.03 -0.04 -0.03 0.03 -0.01 -0.04 0.01 9 1 -0.16 0.01 0.04 -0.07 -0.03 0.12 -0.02 -0.04 0.12 10 1 -0.18 -0.01 -0.04 -0.09 -0.11 -0.02 -0.04 -0.14 -0.04 11 6 -0.17 0.11 0.00 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 12 1 -0.24 0.17 0.01 -0.04 0.01 -0.01 -0.01 -0.01 0.01 13 1 -0.18 0.13 0.01 0.01 -0.04 -0.02 0.04 -0.07 -0.03 14 1 -0.07 0.13 0.05 -0.01 0.02 -0.05 0.02 0.01 -0.05 15 6 0.13 -0.14 0.01 0.06 0.21 -0.07 0.01 -0.10 -0.14 16 1 0.03 -0.06 0.02 0.08 0.32 0.17 -0.01 -0.16 -0.29 17 1 0.35 -0.14 0.11 0.08 0.35 -0.32 0.02 -0.19 0.03 18 1 0.10 -0.36 -0.12 0.07 0.29 -0.06 0.00 -0.18 -0.17 19 8 -0.04 -0.03 -0.03 0.17 -0.09 0.07 0.13 0.13 0.00 20 8 0.03 -0.03 -0.04 -0.07 -0.10 0.09 0.03 0.13 0.03 21 8 -0.02 0.02 -0.03 -0.21 0.09 0.02 -0.11 0.03 0.04 22 8 0.04 0.07 0.00 -0.02 -0.02 0.02 -0.03 -0.06 0.02 23 1 0.04 0.05 0.03 -0.06 -0.24 0.04 -0.04 -0.13 0.06 16 17 18 A A A Frequencies -- 411.4591 528.2613 572.3146 Red. masses -- 5.2282 2.9835 3.3903 Frc consts -- 0.5215 0.4905 0.6543 IR Inten -- 9.3916 8.2372 4.5509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.22 0.01 0.15 0.07 0.07 -0.13 0.24 0.09 2 6 -0.07 0.07 -0.01 -0.02 0.17 0.10 -0.06 0.19 0.08 3 1 -0.03 0.02 -0.08 0.08 0.10 0.10 -0.10 0.23 0.08 4 1 -0.05 0.06 -0.15 -0.03 0.38 0.29 -0.05 0.12 -0.02 5 6 -0.09 -0.04 0.13 -0.17 0.11 -0.05 0.09 0.16 0.03 6 6 -0.05 -0.13 -0.13 -0.12 0.05 -0.04 0.10 0.05 -0.09 7 1 0.12 -0.14 -0.12 -0.22 0.09 -0.03 0.11 -0.12 -0.15 8 6 0.06 -0.19 -0.10 0.05 0.04 0.07 0.03 -0.10 -0.13 9 1 0.12 -0.25 -0.03 0.12 0.00 -0.09 -0.05 -0.10 0.22 10 1 0.08 -0.29 -0.14 0.15 0.11 0.11 -0.05 -0.40 -0.26 11 6 0.08 -0.06 0.02 0.10 -0.04 0.01 0.01 -0.02 0.00 12 1 0.00 0.01 0.01 0.19 -0.12 -0.03 -0.08 0.04 0.08 13 1 0.05 -0.01 0.04 0.19 -0.12 -0.02 -0.12 0.03 0.01 14 1 0.19 -0.06 0.10 -0.06 -0.03 -0.13 0.17 -0.02 0.13 15 6 0.10 -0.03 0.13 0.03 -0.01 -0.11 0.02 -0.01 0.08 16 1 0.21 -0.01 0.31 0.14 -0.05 -0.03 -0.07 -0.09 -0.19 17 1 0.22 0.00 0.14 0.22 -0.06 0.07 0.03 -0.14 0.32 18 1 0.15 0.00 -0.09 0.08 -0.07 -0.44 -0.02 -0.17 0.11 19 8 -0.03 0.03 0.15 0.01 -0.10 0.07 0.03 -0.05 -0.12 20 8 0.12 0.16 -0.08 -0.01 -0.07 -0.01 -0.07 -0.14 0.02 21 8 -0.24 -0.01 -0.12 0.04 -0.09 -0.04 -0.04 0.08 0.07 22 8 0.07 0.13 0.02 0.00 0.01 0.00 -0.04 -0.06 0.02 23 1 0.04 -0.12 0.10 0.01 0.05 -0.02 -0.03 -0.07 0.04 19 20 21 A A A Frequencies -- 656.2894 758.7445 810.2339 Red. masses -- 3.0293 2.3457 3.1474 Frc consts -- 0.7688 0.7956 1.2174 IR Inten -- 0.4400 0.3481 2.8716 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.10 0.04 -0.02 0.03 0.04 -0.15 -0.11 0.00 2 6 -0.01 0.06 0.02 -0.02 0.06 0.04 0.06 0.03 -0.02 3 1 -0.10 0.13 0.04 -0.06 0.11 0.09 -0.26 0.32 0.21 4 1 -0.01 -0.10 -0.09 -0.03 0.04 0.05 0.03 -0.39 -0.15 5 6 0.12 0.05 0.01 0.02 0.01 0.00 0.21 0.13 -0.03 6 6 -0.10 -0.11 0.08 0.05 -0.10 0.15 0.02 -0.03 -0.02 7 1 -0.11 0.06 0.14 0.09 -0.02 0.18 0.00 -0.04 -0.02 8 6 -0.03 0.01 0.08 -0.02 -0.14 -0.05 0.01 0.08 0.05 9 1 0.07 0.01 -0.41 -0.08 -0.03 -0.49 0.06 0.01 0.24 10 1 0.13 0.44 0.28 0.16 0.28 0.15 -0.15 -0.05 -0.03 11 6 0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.02 0.04 0.00 12 1 0.00 0.03 -0.13 -0.31 0.25 -0.15 0.16 -0.13 0.09 13 1 0.18 0.00 0.03 0.12 0.16 0.09 -0.13 -0.06 -0.07 14 1 -0.08 0.04 -0.09 0.29 0.04 0.15 -0.20 -0.02 -0.07 15 6 0.01 0.00 0.09 -0.02 0.01 -0.16 0.04 0.04 -0.08 16 1 -0.12 -0.04 -0.19 -0.06 0.02 -0.20 -0.13 0.03 -0.37 17 1 -0.10 -0.08 0.18 -0.06 0.02 -0.20 -0.09 -0.02 -0.03 18 1 -0.05 -0.10 0.30 -0.03 0.02 -0.09 -0.03 -0.05 0.19 19 8 0.13 0.04 -0.13 -0.04 -0.04 0.06 -0.16 -0.12 0.16 20 8 -0.05 -0.05 0.03 0.01 0.00 -0.01 0.03 0.00 -0.04 21 8 -0.10 -0.11 -0.12 0.02 0.10 0.05 -0.06 -0.06 -0.05 22 8 0.04 0.08 -0.01 0.01 0.03 -0.04 0.00 0.01 0.01 23 1 0.03 -0.03 0.04 0.01 -0.01 -0.04 0.00 -0.02 0.05 22 23 24 A A A Frequencies -- 833.6965 906.4954 952.3868 Red. masses -- 1.8984 2.3873 2.6143 Frc consts -- 0.7774 1.1558 1.3971 IR Inten -- 6.7111 7.0753 14.4833 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.19 0.07 -0.12 0.25 0.10 0.07 -0.03 -0.03 2 6 -0.05 0.07 0.07 -0.03 0.06 0.07 0.00 -0.06 -0.02 3 1 0.02 -0.01 -0.02 -0.02 0.02 -0.04 0.08 -0.14 -0.08 4 1 -0.04 0.15 0.05 -0.01 0.06 -0.04 0.01 0.06 0.01 5 6 -0.03 -0.08 0.05 0.02 -0.10 0.06 -0.01 0.04 0.02 6 6 0.05 -0.10 0.11 0.16 0.05 -0.09 0.02 0.11 0.08 7 1 0.21 -0.11 0.12 0.33 0.03 -0.08 0.10 0.39 0.19 8 6 0.03 0.06 -0.02 0.02 0.03 0.08 -0.05 0.00 -0.05 9 1 0.14 -0.08 0.36 -0.21 0.22 -0.01 -0.12 0.06 -0.06 10 1 -0.38 -0.07 -0.13 0.31 -0.06 0.09 -0.25 0.17 -0.02 11 6 0.00 0.04 -0.03 -0.09 0.01 0.03 0.10 -0.06 -0.04 12 1 0.21 -0.18 0.25 -0.17 0.13 -0.25 -0.05 0.04 0.16 13 1 -0.44 0.01 -0.11 0.37 -0.06 0.07 -0.22 0.16 0.02 14 1 -0.08 -0.14 0.11 -0.16 0.19 -0.24 0.44 -0.15 0.34 15 6 -0.01 -0.02 -0.12 -0.01 -0.04 -0.08 0.01 0.04 -0.01 16 1 -0.03 0.03 -0.06 0.01 0.02 0.05 -0.03 -0.03 -0.20 17 1 -0.06 0.03 -0.23 -0.04 0.06 -0.28 0.00 -0.05 0.17 18 1 -0.02 0.03 -0.07 0.01 0.08 -0.06 -0.02 -0.08 -0.02 19 8 0.05 0.03 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 0.01 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.03 -0.04 -0.03 -0.11 -0.02 0.00 -0.19 22 8 0.02 0.03 -0.02 -0.02 -0.06 0.11 -0.03 -0.08 0.16 23 1 0.02 0.00 0.02 -0.03 -0.03 0.04 -0.02 0.02 0.07 25 26 27 A A A Frequencies -- 957.8369 1005.1745 1020.5267 Red. masses -- 1.4104 2.4041 2.2040 Frc consts -- 0.7624 1.4312 1.3524 IR Inten -- 3.0624 7.1797 8.0048 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.37 0.09 0.17 -0.32 -0.13 -0.27 0.31 0.14 2 6 0.02 -0.10 0.05 -0.02 -0.01 -0.08 0.07 0.02 0.08 3 1 0.11 -0.32 -0.33 0.03 0.03 0.11 -0.14 0.09 -0.07 4 1 0.08 -0.04 -0.25 -0.05 0.10 0.17 0.08 -0.31 -0.28 5 6 -0.01 0.04 0.07 -0.06 0.07 -0.06 0.04 -0.06 0.03 6 6 0.00 -0.02 -0.01 0.09 -0.11 0.05 -0.16 -0.01 -0.05 7 1 0.04 -0.08 -0.03 0.14 0.02 0.10 -0.23 0.16 0.00 8 6 0.01 0.00 0.01 0.12 -0.07 0.05 -0.01 -0.07 -0.02 9 1 0.02 -0.01 0.01 0.33 -0.23 -0.02 0.30 -0.29 -0.18 10 1 0.07 -0.04 0.00 0.15 -0.02 0.08 0.00 0.03 0.02 11 6 -0.02 0.01 0.01 -0.13 0.09 -0.04 0.01 0.05 0.00 12 1 0.01 -0.01 -0.04 0.03 -0.06 -0.04 0.21 -0.14 0.08 13 1 0.07 -0.04 0.00 -0.18 -0.04 -0.11 -0.11 -0.09 -0.08 14 1 -0.09 0.04 -0.07 -0.37 0.04 -0.17 -0.21 -0.05 -0.07 15 6 -0.01 0.10 -0.06 -0.05 0.05 0.06 -0.01 -0.04 -0.03 16 1 -0.01 -0.10 -0.42 0.09 -0.07 0.04 0.02 0.02 0.12 17 1 0.06 -0.13 0.40 0.14 -0.06 0.36 0.00 0.05 -0.20 18 1 -0.05 -0.19 -0.25 -0.01 -0.06 -0.25 0.01 0.06 -0.02 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 20 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.03 0.02 0.08 -0.08 0.09 0.14 -0.05 22 8 0.00 0.01 -0.02 -0.01 -0.04 0.08 -0.02 -0.06 0.09 23 1 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.09 -0.06 28 29 30 A A A Frequencies -- 1029.2304 1077.3849 1128.2930 Red. masses -- 1.3332 2.3235 2.3254 Frc consts -- 0.8321 1.5891 1.7442 IR Inten -- 1.0755 4.3593 17.5052 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.02 -0.05 -0.05 0.21 0.07 0.03 -0.08 -0.03 2 6 -0.09 -0.02 -0.01 -0.01 -0.01 0.05 0.02 -0.02 -0.03 3 1 0.21 -0.22 -0.07 0.04 -0.11 -0.11 0.00 0.01 0.03 4 1 -0.07 0.38 0.20 0.02 0.06 -0.06 0.01 -0.05 0.01 5 6 0.01 -0.01 0.01 0.03 -0.02 -0.02 0.02 0.04 0.07 6 6 -0.05 0.01 -0.01 -0.01 0.14 -0.01 0.08 0.18 0.08 7 1 0.04 -0.03 -0.02 -0.31 0.40 0.07 0.23 0.30 0.15 8 6 0.00 -0.03 -0.03 0.18 -0.08 0.09 -0.07 -0.11 -0.10 9 1 0.11 -0.11 -0.06 0.24 -0.11 -0.01 0.16 -0.26 -0.30 10 1 0.09 -0.09 -0.04 0.18 -0.01 0.12 0.12 0.00 -0.03 11 6 -0.01 0.02 0.03 -0.10 0.01 -0.15 0.03 0.09 0.07 12 1 0.11 -0.06 -0.03 -0.28 0.12 0.03 0.39 -0.22 0.04 13 1 0.08 -0.09 -0.01 -0.42 0.22 -0.10 0.05 -0.22 -0.07 14 1 -0.17 0.03 -0.12 0.15 -0.07 0.15 -0.34 0.01 -0.15 15 6 0.11 0.00 -0.02 0.02 -0.02 0.00 -0.05 -0.03 -0.03 16 1 -0.20 0.08 -0.33 -0.03 0.03 0.02 0.05 0.00 0.14 17 1 -0.24 -0.02 -0.14 -0.05 0.02 -0.12 0.06 0.05 -0.13 18 1 -0.02 -0.04 0.54 0.01 0.04 0.15 0.01 0.09 -0.19 19 8 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 20 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 21 8 0.02 0.03 -0.01 -0.03 -0.08 0.04 -0.06 -0.09 0.04 22 8 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.02 -0.04 23 1 0.00 0.01 0.00 0.00 -0.05 0.03 0.00 -0.10 0.12 31 32 33 A A A Frequencies -- 1145.8237 1179.1255 1254.2152 Red. masses -- 2.0517 2.2071 2.4089 Frc consts -- 1.5871 1.8080 2.2326 IR Inten -- 15.7470 16.6630 1.6161 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.24 -0.04 0.10 0.18 0.03 0.09 -0.20 -0.07 2 6 0.09 0.04 -0.05 -0.04 -0.07 0.04 0.02 -0.05 -0.04 3 1 -0.18 0.28 0.16 0.14 -0.25 -0.17 0.09 -0.12 -0.07 4 1 0.03 -0.34 -0.01 0.02 0.14 -0.09 0.02 -0.18 -0.08 5 6 -0.11 -0.06 0.08 0.11 0.16 -0.03 -0.06 0.20 0.18 6 6 -0.11 0.07 0.11 -0.07 -0.02 0.13 -0.04 -0.01 -0.06 7 1 0.16 -0.02 0.11 -0.16 -0.12 0.09 0.43 -0.42 -0.17 8 6 0.09 0.03 -0.07 0.07 0.06 -0.09 -0.01 -0.01 0.11 9 1 0.12 -0.03 0.18 0.05 0.02 0.23 0.00 0.01 -0.06 10 1 0.22 -0.38 -0.22 0.08 -0.30 -0.23 0.18 0.02 0.15 11 6 -0.06 -0.04 0.01 -0.04 -0.04 0.04 0.02 0.01 -0.07 12 1 -0.19 0.10 -0.18 -0.15 0.08 -0.18 -0.04 0.02 0.14 13 1 0.19 0.01 0.07 0.24 -0.02 0.09 -0.21 0.10 -0.06 14 1 0.06 0.10 -0.07 0.04 0.12 -0.09 0.07 -0.11 0.12 15 6 0.04 0.04 -0.03 -0.06 -0.09 0.00 0.01 -0.08 -0.05 16 1 -0.09 0.02 -0.25 0.07 0.03 0.39 -0.11 0.10 0.07 17 1 -0.11 -0.05 0.07 0.13 0.10 -0.26 -0.06 0.07 -0.35 18 1 -0.03 -0.09 0.11 0.04 0.21 -0.13 0.05 0.19 0.04 19 8 0.03 0.03 0.00 -0.01 -0.03 -0.02 0.02 0.06 0.01 20 8 0.00 -0.03 -0.01 0.00 0.02 0.02 -0.01 -0.08 -0.03 21 8 0.01 -0.02 -0.02 0.00 0.00 -0.06 0.00 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 23 1 0.01 0.00 0.03 0.01 0.01 0.02 0.00 0.02 -0.03 34 35 36 A A A Frequencies -- 1270.3604 1280.8589 1311.5615 Red. masses -- 2.8453 6.0752 1.2708 Frc consts -- 2.7054 5.8723 1.2880 IR Inten -- 8.0170 5.5913 0.7000 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.19 -0.13 0.00 0.11 0.04 -0.02 0.06 0.02 2 6 -0.10 0.04 -0.08 -0.02 -0.03 0.04 0.00 0.00 0.01 3 1 0.22 -0.01 0.26 0.03 -0.13 -0.11 -0.03 0.02 0.00 4 1 -0.13 0.21 0.34 0.01 0.06 -0.07 0.00 0.04 0.00 5 6 0.24 -0.13 0.19 0.00 0.01 -0.09 0.01 -0.03 -0.05 6 6 -0.12 0.04 -0.04 0.08 -0.04 0.02 -0.02 0.01 0.07 7 1 -0.15 -0.07 -0.08 -0.56 0.27 0.07 -0.15 -0.26 -0.03 8 6 0.00 0.02 0.02 0.02 0.01 -0.07 -0.02 -0.04 0.01 9 1 0.13 -0.07 -0.01 0.02 -0.01 0.09 -0.46 0.30 -0.05 10 1 0.05 -0.07 -0.01 -0.30 0.13 -0.07 0.56 -0.34 -0.02 11 6 0.00 -0.03 -0.02 -0.02 -0.01 0.06 0.04 0.07 -0.04 12 1 -0.08 0.03 0.02 -0.01 0.01 -0.13 0.17 -0.08 0.17 13 1 -0.02 0.06 0.01 0.15 -0.06 0.06 -0.19 -0.03 -0.12 14 1 0.09 -0.02 0.04 -0.06 0.10 -0.11 -0.07 -0.12 0.08 15 6 -0.10 0.06 -0.04 0.02 -0.01 0.02 -0.01 0.01 0.01 16 1 0.16 -0.18 -0.11 0.01 0.02 0.05 0.05 -0.04 0.00 17 1 0.20 0.04 0.10 -0.02 -0.02 0.05 0.04 -0.01 0.07 18 1 -0.03 -0.07 -0.45 0.00 0.00 0.10 -0.02 -0.03 0.03 19 8 -0.01 0.05 0.01 -0.01 0.35 0.22 0.00 0.02 0.02 20 8 0.00 -0.03 -0.02 0.01 -0.33 -0.20 0.00 -0.02 -0.01 21 8 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.04 37 38 39 A A A Frequencies -- 1342.0930 1373.9870 1398.4233 Red. masses -- 1.4616 1.2430 1.1699 Frc consts -- 1.5511 1.3826 1.3480 IR Inten -- 3.6584 5.2669 55.6214 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.14 0.04 0.04 0.02 0.00 0.04 -0.02 -0.01 2 6 0.00 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 3 1 -0.08 0.03 -0.02 0.03 -0.03 -0.01 0.02 -0.02 -0.02 4 1 0.02 0.13 -0.05 0.00 0.01 -0.02 0.00 -0.01 -0.03 5 6 0.03 -0.04 -0.13 0.03 0.01 -0.03 0.01 0.00 -0.01 6 6 -0.03 0.06 0.02 -0.09 -0.06 -0.04 -0.04 -0.05 -0.04 7 1 0.54 -0.32 -0.08 0.57 0.52 0.24 0.20 0.27 0.10 8 6 -0.08 0.05 0.04 0.03 0.00 -0.01 0.02 0.00 0.01 9 1 0.45 -0.34 -0.09 -0.21 0.17 0.03 -0.10 0.09 0.00 10 1 0.15 -0.08 0.02 0.06 -0.09 -0.04 -0.01 -0.03 -0.02 11 6 -0.01 -0.03 -0.03 0.02 0.01 0.00 -0.01 0.00 -0.01 12 1 -0.06 0.00 0.07 -0.03 0.04 -0.02 0.04 -0.04 0.02 13 1 0.07 0.07 0.04 -0.09 -0.02 -0.03 0.03 0.02 0.01 14 1 0.16 -0.03 0.09 -0.08 -0.02 -0.03 0.03 0.02 0.01 15 6 -0.02 0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 0.01 16 1 0.10 -0.02 0.14 0.08 0.00 0.12 0.00 -0.02 -0.03 17 1 0.09 -0.05 0.18 0.05 -0.04 0.09 0.02 0.02 -0.03 18 1 -0.04 -0.02 0.12 -0.03 -0.01 0.08 0.01 0.01 -0.03 19 8 -0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 -0.02 -0.01 0.05 0.06 0.01 0.00 22 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 0.02 -0.03 23 1 0.00 -0.05 0.09 0.02 0.21 -0.34 -0.05 -0.48 0.77 40 41 42 A A A Frequencies -- 1408.2168 1414.3599 1425.6202 Red. masses -- 1.4464 1.4527 1.2407 Frc consts -- 1.6900 1.7121 1.4857 IR Inten -- 9.3245 20.5263 7.0011 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.11 0.00 0.09 -0.23 0.01 0.04 -0.12 -0.01 2 6 -0.01 0.02 0.01 -0.02 0.06 0.05 -0.01 0.03 0.01 3 1 0.08 -0.07 -0.08 0.11 -0.15 -0.23 0.12 -0.09 -0.08 4 1 -0.02 -0.11 -0.02 -0.01 -0.18 -0.19 -0.02 -0.15 -0.04 5 6 -0.02 0.01 0.01 0.02 -0.03 -0.08 0.00 0.00 0.01 6 6 0.07 -0.08 -0.02 -0.05 0.05 0.02 0.00 -0.01 -0.01 7 1 -0.19 0.40 0.14 0.26 -0.20 -0.04 -0.02 0.03 0.00 8 6 -0.11 0.10 0.01 0.05 -0.04 0.00 0.02 -0.01 0.00 9 1 0.27 -0.18 -0.07 -0.09 0.06 0.01 -0.05 0.04 0.04 10 1 0.42 -0.38 -0.09 -0.17 0.13 0.03 -0.03 0.05 0.02 11 6 0.00 -0.02 -0.03 -0.02 0.01 0.01 -0.12 0.05 -0.04 12 1 0.01 -0.04 0.15 0.03 -0.02 -0.04 0.36 -0.35 0.14 13 1 0.07 0.11 0.04 0.03 -0.07 -0.02 0.50 -0.13 -0.01 14 1 0.12 -0.03 0.07 -0.01 0.00 0.03 0.38 -0.01 0.37 15 6 0.01 -0.01 0.06 0.00 0.00 0.13 0.00 0.01 -0.04 16 1 -0.13 -0.05 -0.25 -0.14 -0.17 -0.43 0.07 0.04 0.15 17 1 -0.03 0.11 -0.21 0.00 0.23 -0.33 -0.01 -0.07 0.11 18 1 0.07 0.05 -0.20 0.10 0.02 -0.38 -0.04 -0.04 0.12 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 -0.01 0.00 0.02 0.00 -0.01 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 0.05 -0.10 0.01 0.05 -0.08 0.00 0.05 -0.08 43 44 45 A A A Frequencies -- 1430.1617 1485.7201 1489.1538 Red. masses -- 1.2504 1.0551 1.0474 Frc consts -- 1.5068 1.3722 1.3685 IR Inten -- 10.3421 1.5681 2.0061 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.41 0.01 0.17 0.34 -0.02 0.47 0.07 -0.05 2 6 0.04 -0.10 -0.05 -0.03 0.01 -0.02 -0.03 -0.01 0.02 3 1 -0.32 0.27 0.30 0.34 -0.05 0.38 -0.08 0.11 0.21 4 1 0.06 0.42 0.16 -0.07 -0.34 0.01 0.07 0.03 -0.43 5 6 -0.01 0.02 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.01 6 6 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 7 1 0.10 0.04 0.02 0.04 -0.02 0.00 -0.02 -0.01 0.00 8 6 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 9 1 -0.05 0.04 0.02 0.00 -0.01 0.05 0.01 0.05 -0.25 10 1 -0.03 0.02 0.01 0.04 0.03 0.02 -0.15 -0.18 -0.09 11 6 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.12 0.05 -0.01 0.02 -0.02 -0.01 0.00 0.08 13 1 0.18 -0.05 -0.01 -0.02 -0.03 -0.02 0.03 0.06 0.03 14 1 0.13 -0.01 0.14 -0.01 -0.02 0.01 -0.03 0.00 -0.03 15 6 0.01 -0.01 0.06 0.02 -0.03 0.01 0.02 0.03 0.01 16 1 -0.14 -0.04 -0.24 -0.37 0.31 0.02 0.10 0.03 0.17 17 1 -0.01 0.11 -0.19 -0.09 -0.16 0.23 -0.40 -0.03 -0.10 18 1 0.08 0.08 -0.22 0.13 0.29 -0.20 -0.05 -0.38 -0.15 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.04 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 46 47 48 A A A Frequencies -- 1501.0587 1502.9151 1505.1666 Red. masses -- 1.0599 1.0541 1.0441 Frc consts -- 1.4070 1.4028 1.3937 IR Inten -- 1.5172 7.3421 9.6995 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.11 -0.04 0.01 0.31 0.00 -0.05 -0.11 0.01 2 6 -0.01 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.00 0.01 3 1 -0.19 0.10 0.00 0.28 -0.05 0.29 -0.10 0.01 -0.12 4 1 0.07 0.15 -0.34 -0.06 -0.28 0.12 0.02 0.11 -0.01 5 6 0.00 -0.01 0.02 -0.03 0.02 -0.02 0.01 -0.01 0.00 6 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.03 0.05 0.01 0.02 -0.02 0.00 0.02 -0.03 -0.01 8 6 -0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.03 9 1 0.02 -0.11 0.48 0.01 -0.03 0.08 -0.05 0.06 -0.21 10 1 0.36 0.30 0.17 0.08 0.06 0.05 -0.08 -0.15 -0.05 11 6 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.02 -0.03 0.02 12 1 0.07 0.00 -0.29 0.16 -0.10 -0.23 0.33 -0.25 -0.20 13 1 -0.18 -0.16 -0.10 -0.20 0.02 -0.01 -0.30 0.28 0.10 14 1 0.16 0.05 0.07 0.20 0.21 -0.07 0.32 0.45 -0.27 15 6 0.00 0.00 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 16 1 -0.05 0.04 0.00 0.32 -0.29 -0.06 -0.16 0.14 0.02 17 1 -0.01 -0.03 0.04 0.07 0.17 -0.25 -0.02 -0.08 0.12 18 1 0.01 0.04 -0.02 -0.11 -0.26 0.18 0.05 0.14 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 -0.04 49 50 51 A A A Frequencies -- 1511.1091 1521.3076 3050.1840 Red. masses -- 1.0647 1.0599 1.0363 Frc consts -- 1.4325 1.4453 5.6804 IR Inten -- 10.4889 8.9333 26.5789 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.03 -0.01 0.33 0.03 -0.04 0.00 0.00 -0.01 2 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.03 0.07 -0.06 0.08 0.15 0.00 0.00 0.00 4 1 0.01 -0.02 -0.10 0.04 -0.01 -0.31 0.01 0.00 0.00 5 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 -0.07 0.01 0.00 0.00 0.01 -0.03 8 6 0.00 -0.03 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.07 -0.02 0.26 0.01 0.05 -0.23 -0.01 -0.01 0.00 10 1 0.12 0.23 0.09 -0.17 -0.15 -0.09 0.00 0.01 -0.01 11 6 0.00 -0.03 -0.03 0.00 0.01 0.00 -0.04 0.01 -0.03 12 1 0.02 -0.12 0.51 -0.01 0.01 -0.02 0.36 0.46 0.07 13 1 0.18 0.52 0.27 0.02 -0.05 -0.02 -0.11 -0.27 0.57 14 1 -0.16 0.13 -0.31 -0.01 -0.03 0.04 0.21 -0.33 -0.30 15 6 -0.01 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 16 1 0.03 -0.05 -0.05 0.02 -0.16 -0.23 0.00 0.00 0.00 17 1 0.10 0.03 -0.01 0.55 0.09 0.07 0.00 0.00 0.00 18 1 -0.01 0.04 0.07 0.01 0.37 0.31 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 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.1208 3066.8042 3073.1355 Red. masses -- 1.0829 1.0364 1.0385 Frc consts -- 5.9667 5.7431 5.7788 IR Inten -- 4.6877 11.5651 11.6070 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.05 0.09 -0.05 0.59 -0.02 0.01 -0.15 2 6 0.00 0.00 0.00 0.02 -0.03 -0.03 0.00 0.01 0.01 3 1 -0.01 -0.02 0.01 0.22 0.35 -0.16 -0.05 -0.08 0.04 4 1 0.04 0.00 0.01 -0.60 0.07 -0.12 0.13 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.08 -0.34 0.90 0.00 -0.02 0.05 0.01 0.03 -0.07 8 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 10 1 0.03 0.09 -0.20 0.00 0.01 -0.02 0.01 0.02 -0.05 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 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.04 16 1 -0.01 -0.02 0.01 -0.07 -0.08 0.04 -0.29 -0.34 0.18 17 1 -0.01 0.02 0.01 -0.02 0.09 0.04 -0.10 0.39 0.19 18 1 0.04 -0.01 0.01 0.17 -0.04 0.03 0.68 -0.17 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 -- 3080.3056 3110.9668 3129.8801 Red. masses -- 1.0646 1.0999 1.1018 Frc consts -- 5.9517 6.2719 6.3596 IR Inten -- 13.3671 11.6214 25.5434 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 0.19 0.00 0.01 -0.04 0.00 -0.01 0.03 8 6 -0.01 -0.01 -0.07 -0.03 -0.04 0.01 0.01 0.01 -0.02 9 1 0.30 0.39 0.04 0.28 0.37 0.06 -0.07 -0.09 -0.02 10 1 -0.14 -0.32 0.75 0.03 0.06 -0.16 -0.03 -0.09 0.21 11 6 -0.01 0.00 0.01 0.04 0.06 -0.04 0.02 -0.05 -0.07 12 1 0.02 0.03 0.01 -0.39 -0.49 -0.09 0.15 0.17 0.01 13 1 0.01 0.04 -0.07 -0.09 -0.23 0.52 -0.06 -0.19 0.38 14 1 0.05 -0.09 -0.08 0.01 0.01 -0.01 -0.37 0.56 0.49 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3135.1662 3143.2814 3151.7968 Red. masses -- 1.1007 1.1034 1.0997 Frc consts -- 6.3743 6.4230 6.4361 IR Inten -- 18.6836 14.9810 13.1729 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.09 -0.05 0.69 0.02 -0.01 0.14 2 6 0.00 0.00 0.00 -0.06 0.01 -0.07 0.00 0.01 -0.02 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.10 0.04 4 1 0.01 0.00 0.00 0.68 -0.08 0.11 0.06 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 -0.04 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.44 0.57 0.09 -0.01 -0.01 0.00 0.01 0.02 0.00 10 1 0.06 0.15 -0.38 0.00 -0.01 0.02 0.01 0.01 -0.03 11 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.28 0.33 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.09 -0.21 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.10 0.14 0.13 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.01 0.02 16 1 -0.01 -0.01 0.00 -0.06 -0.07 0.04 0.34 0.43 -0.23 17 1 0.00 0.02 0.01 -0.01 0.06 0.03 0.08 -0.38 -0.19 18 1 -0.03 0.01 -0.01 -0.08 0.02 -0.01 0.62 -0.15 0.12 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 -- 3164.4674 3173.5356 3832.5130 Red. masses -- 1.1016 1.1022 1.0685 Frc consts -- 6.4994 6.5402 9.2468 IR Inten -- 7.2588 4.0993 35.0276 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.01 -0.29 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 -0.06 -0.06 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.43 0.70 -0.29 0.05 0.09 -0.04 0.00 0.00 0.00 4 1 0.32 -0.05 0.07 0.04 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 -0.01 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 0.00 -0.01 -0.09 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.37 0.44 -0.24 0.00 0.00 0.00 17 1 0.03 -0.13 -0.07 -0.17 0.66 0.34 0.00 0.00 0.00 18 1 0.09 -0.02 0.02 -0.05 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.20 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1113.624011598.299732165.70637 X 0.98679 -0.16188 0.00664 Y 0.16185 0.98681 0.00417 Z -0.00723 -0.00304 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07778 0.05419 0.03999 Rotational constants (GHZ): 1.62060 1.12916 0.83333 Zero-point vibrational energy 508610.5 (Joules/Mol) 121.56083 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.60 127.64 160.04 209.33 270.06 (Kelvin) 301.34 305.11 338.21 357.06 394.60 438.13 453.40 486.83 514.20 562.35 592.00 760.05 823.43 944.25 1091.66 1165.74 1199.50 1304.24 1370.27 1378.11 1446.22 1468.31 1480.83 1550.11 1623.36 1648.58 1696.50 1804.53 1827.76 1842.87 1887.04 1930.97 1976.86 2012.02 2026.11 2034.95 2051.15 2057.68 2137.62 2142.56 2159.69 2162.36 2165.60 2174.15 2188.82 4388.53 4399.95 4412.44 4421.55 4431.87 4475.98 4503.19 4510.80 4522.48 4534.73 4552.96 4566.00 5514.12 Zero-point correction= 0.193720 (Hartree/Particle) Thermal correction to Energy= 0.206012 Thermal correction to Enthalpy= 0.206957 Thermal correction to Gibbs Free Energy= 0.155433 Sum of electronic and zero-point Energies= -536.987038 Sum of electronic and thermal Energies= -536.974745 Sum of electronic and thermal Enthalpies= -536.973801 Sum of electronic and thermal Free Energies= -537.025324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.275 44.420 108.440 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.734 Vibrational 127.497 38.458 36.420 Vibration 1 0.595 1.979 5.030 Vibration 2 0.602 1.957 3.688 Vibration 3 0.607 1.940 3.247 Vibration 4 0.617 1.908 2.730 Vibration 5 0.632 1.857 2.250 Vibration 6 0.642 1.826 2.049 Vibration 7 0.643 1.822 2.026 Vibration 8 0.655 1.787 1.840 Vibration 9 0.662 1.766 1.744 Vibration 10 0.677 1.721 1.569 Vibration 11 0.695 1.665 1.392 Vibration 12 0.702 1.645 1.335 Vibration 13 0.719 1.599 1.220 Vibration 14 0.733 1.560 1.133 Vibration 15 0.759 1.490 0.997 Vibration 16 0.775 1.445 0.921 Vibration 17 0.883 1.187 0.591 Vibration 18 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.320517D-71 -71.494149 -164.621362 Total V=0 0.407801D+18 17.610449 40.549557 Vib (Bot) 0.318703D-85 -85.496614 -196.863229 Vib (Bot) 1 0.460620D+01 0.663343 1.527403 Vib (Bot) 2 0.231805D+01 0.365123 0.840726 Vib (Bot) 3 0.184082D+01 0.265012 0.610213 Vib (Bot) 4 0.139545D+01 0.144713 0.333214 Vib (Bot) 5 0.106717D+01 0.028232 0.065007 Vib (Bot) 6 0.948508D+00 -0.022959 -0.052865 Vib (Bot) 7 0.935806D+00 -0.028814 -0.066347 Vib (Bot) 8 0.835995D+00 -0.077796 -0.179133 Vib (Bot) 9 0.787124D+00 -0.103957 -0.239369 Vib (Bot) 10 0.703120D+00 -0.152971 -0.352228 Vib (Bot) 11 0.622924D+00 -0.205565 -0.473331 Vib (Bot) 12 0.598244D+00 -0.223121 -0.513756 Vib (Bot) 13 0.549341D+00 -0.260158 -0.599036 Vib (Bot) 14 0.513751D+00 -0.289248 -0.666017 Vib (Bot) 15 0.459046D+00 -0.338144 -0.778605 Vib (Bot) 16 0.429518D+00 -0.367019 -0.845093 Vib (Bot) 17 0.303236D+00 -0.518219 -1.193244 Vib (Bot) 18 0.268302D+00 -0.571375 -1.315641 Vib (V=0) 0.405493D+04 3.607984 8.307690 Vib (V=0) 1 0.513326D+01 0.710393 1.635741 Vib (V=0) 2 0.287136D+01 0.458088 1.054786 Vib (V=0) 3 0.240752D+01 0.381570 0.878597 Vib (V=0) 4 0.198232D+01 0.297173 0.684267 Vib (V=0) 5 0.167849D+01 0.224919 0.517896 Vib (V=0) 6 0.157223D+01 0.196515 0.452492 Vib (V=0) 7 0.156101D+01 0.193404 0.445330 Vib (V=0) 8 0.147411D+01 0.168530 0.388054 Vib (V=0) 9 0.143250D+01 0.156096 0.359424 Vib (V=0) 10 0.136277D+01 0.134424 0.309522 Vib (V=0) 11 0.129877D+01 0.113532 0.261418 Vib (V=0) 12 0.127968D+01 0.107100 0.246608 Vib (V=0) 13 0.124282D+01 0.094407 0.217380 Vib (V=0) 14 0.121690D+01 0.085253 0.196303 Vib (V=0) 15 0.117877D+01 0.071428 0.164468 Vib (V=0) 16 0.115915D+01 0.064142 0.147691 Vib (V=0) 17 0.108477D+01 0.035336 0.081365 Vib (V=0) 18 0.106744D+01 0.028343 0.065262 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.702821D+06 5.846845 13.462857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001129 0.000000253 -0.000005231 2 6 -0.000008937 0.000001919 0.000003643 3 1 -0.000003905 -0.000006270 0.000000674 4 1 0.000003517 -0.000002153 0.000001297 5 6 -0.000024387 -0.000047275 0.000013283 6 6 0.000002814 -0.000008366 -0.000014992 7 1 0.000003514 0.000007217 -0.000006621 8 6 0.000009344 -0.000004137 0.000011398 9 1 0.000005738 0.000002978 0.000000041 10 1 -0.000002441 -0.000001721 0.000005459 11 6 -0.000004021 -0.000003385 -0.000008745 12 1 -0.000002687 -0.000001315 0.000000847 13 1 0.000002081 0.000002720 -0.000003334 14 1 -0.000000369 0.000005004 0.000005027 15 6 -0.000006240 0.000002948 -0.000006691 16 1 -0.000003355 -0.000004359 0.000003267 17 1 -0.000002171 0.000002318 0.000002265 18 1 0.000005611 -0.000001512 0.000000943 19 8 0.000009125 0.000067184 0.000012983 20 8 0.000006073 -0.000020415 -0.000025819 21 8 0.000017948 0.000016343 -0.000013571 22 8 0.000008485 -0.000010825 0.000017635 23 1 -0.000014609 0.000002848 0.000006245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067184 RMS 0.000013034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047583 RMS 0.000007847 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 --- 0.00128 0.00190 0.00276 0.00287 0.00424 Eigenvalues --- 0.00711 0.00802 0.01507 0.03528 0.03630 Eigenvalues --- 0.03910 0.04334 0.04370 0.04461 0.04498 Eigenvalues --- 0.04514 0.04584 0.04706 0.05673 0.06781 Eigenvalues --- 0.06950 0.07526 0.08045 0.10681 0.12226 Eigenvalues --- 0.12348 0.12716 0.13682 0.14063 0.14201 Eigenvalues --- 0.14673 0.15324 0.15953 0.18202 0.18438 Eigenvalues --- 0.18774 0.20169 0.21196 0.21453 0.23095 Eigenvalues --- 0.28518 0.29077 0.29643 0.30171 0.31619 Eigenvalues --- 0.32164 0.32591 0.33706 0.33826 0.34056 Eigenvalues --- 0.34196 0.34358 0.34393 0.34575 0.34716 Eigenvalues --- 0.34861 0.35038 0.35252 0.35385 0.39069 Eigenvalues --- 0.44905 0.52659 0.53013 Angle between quadratic step and forces= 68.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015047 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00001 0.00000 0.00002 0.00002 2.05825 R2 2.05407 0.00001 0.00000 0.00002 0.00002 2.05409 R3 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R4 2.86730 0.00000 0.00000 -0.00003 -0.00003 2.86726 R5 2.93503 -0.00002 0.00000 -0.00007 -0.00007 2.93496 R6 2.86267 0.00000 0.00000 -0.00003 -0.00003 2.86264 R7 2.80440 0.00005 0.00000 0.00027 0.00027 2.80468 R8 2.06794 0.00001 0.00000 0.00002 0.00002 2.06796 R9 2.87323 0.00000 0.00000 0.00002 0.00002 2.87325 R10 2.69008 -0.00001 0.00000 -0.00004 -0.00004 2.69004 R11 2.05871 0.00001 0.00000 0.00001 0.00001 2.05873 R12 2.06089 0.00001 0.00000 0.00001 0.00001 2.06090 R13 2.87828 0.00001 0.00000 0.00004 0.00004 2.87832 R14 2.06064 0.00000 0.00000 0.00001 0.00001 2.06065 R15 2.06159 0.00000 0.00000 0.00001 0.00001 2.06160 R16 2.05827 0.00001 0.00000 0.00002 0.00002 2.05829 R17 2.05527 0.00001 0.00000 0.00002 0.00002 2.05529 R18 2.05275 0.00000 0.00000 0.00001 0.00001 2.05276 R19 2.05902 0.00001 0.00000 0.00002 0.00002 2.05904 R20 2.45224 -0.00003 0.00000 -0.00009 -0.00009 2.45215 R21 2.69694 0.00003 0.00000 0.00007 0.00007 2.69702 R22 1.81826 0.00002 0.00000 0.00003 0.00003 1.81829 A1 1.89007 0.00000 0.00000 -0.00001 -0.00001 1.89006 A2 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A3 1.94025 0.00000 0.00000 -0.00001 -0.00001 1.94024 A4 1.90257 0.00000 0.00000 -0.00001 -0.00001 1.90257 A5 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A6 1.91225 0.00000 0.00000 0.00003 0.00003 1.91228 A7 1.93640 0.00000 0.00000 0.00002 0.00002 1.93642 A8 1.95548 0.00000 0.00000 0.00006 0.00006 1.95554 A9 1.78613 0.00001 0.00000 0.00002 0.00002 1.78616 A10 2.01562 0.00000 0.00000 0.00003 0.00003 2.01564 A11 1.84251 -0.00001 0.00000 -0.00012 -0.00012 1.84238 A12 1.90955 0.00000 0.00000 -0.00002 -0.00002 1.90953 A13 1.84847 0.00000 0.00000 0.00003 0.00003 1.84849 A14 2.02037 -0.00001 0.00000 -0.00006 -0.00006 2.02032 A15 1.95102 0.00000 0.00000 -0.00002 -0.00002 1.95100 A16 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A17 1.75247 0.00000 0.00000 0.00007 0.00007 1.75254 A18 1.96171 0.00000 0.00000 0.00000 0.00000 1.96171 A19 1.88458 0.00000 0.00000 -0.00001 -0.00001 1.88458 A20 1.90481 0.00000 0.00000 0.00002 0.00002 1.90483 A21 1.96385 0.00000 0.00000 -0.00003 -0.00003 1.96382 A22 1.85810 0.00000 0.00000 0.00002 0.00002 1.85812 A23 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A24 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A25 1.94967 0.00000 0.00000 0.00000 0.00000 1.94967 A26 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A27 1.93303 0.00000 0.00000 -0.00002 -0.00002 1.93301 A28 1.87400 0.00000 0.00000 0.00002 0.00002 1.87403 A29 1.88450 0.00000 0.00000 0.00000 0.00000 1.88450 A30 1.88216 0.00000 0.00000 0.00000 0.00000 1.88217 A31 1.90109 0.00000 0.00000 0.00000 0.00000 1.90109 A32 1.94860 0.00000 0.00000 0.00002 0.00002 1.94862 A33 1.91609 0.00000 0.00000 0.00000 0.00000 1.91610 A34 1.90206 0.00000 0.00000 -0.00002 -0.00002 1.90204 A35 1.90169 0.00000 0.00000 0.00000 0.00000 1.90168 A36 1.89375 0.00000 0.00000 0.00000 0.00000 1.89375 A37 2.00441 0.00003 0.00000 0.00008 0.00008 2.00450 A38 1.91372 -0.00001 0.00000 -0.00002 -0.00002 1.91370 A39 1.77180 0.00001 0.00000 0.00002 0.00002 1.77182 D1 0.87104 0.00000 0.00000 0.00013 0.00013 0.87118 D2 -3.13106 0.00000 0.00000 0.00024 0.00024 -3.13081 D3 -1.08728 0.00000 0.00000 0.00026 0.00026 -1.08702 D4 -1.22088 0.00000 0.00000 0.00015 0.00015 -1.22073 D5 1.06021 0.00000 0.00000 0.00026 0.00026 1.06046 D6 3.10398 0.00001 0.00000 0.00027 0.00027 3.10425 D7 2.97251 0.00000 0.00000 0.00014 0.00014 2.97265 D8 -1.02959 0.00000 0.00000 0.00025 0.00025 -1.02934 D9 1.01419 0.00000 0.00000 0.00026 0.00026 1.01445 D10 -1.25715 0.00000 0.00000 0.00002 0.00002 -1.25713 D11 2.91178 0.00000 0.00000 0.00004 0.00004 2.91181 D12 0.63542 0.00000 0.00000 0.00011 0.00011 0.63552 D13 2.77675 0.00000 0.00000 -0.00011 -0.00011 2.77665 D14 0.66250 0.00000 0.00000 -0.00009 -0.00009 0.66240 D15 -1.61386 0.00000 0.00000 -0.00002 -0.00002 -1.61389 D16 0.66499 0.00000 0.00000 0.00000 0.00000 0.66499 D17 -1.44926 0.00000 0.00000 0.00001 0.00001 -1.44925 D18 2.55756 0.00000 0.00000 0.00008 0.00008 2.55764 D19 -1.17399 0.00000 0.00000 0.00014 0.00014 -1.17385 D20 3.00788 0.00000 0.00000 0.00015 0.00015 3.00803 D21 0.90697 0.00000 0.00000 0.00014 0.00014 0.90711 D22 1.06588 0.00000 0.00000 0.00025 0.00025 1.06613 D23 -1.03544 0.00000 0.00000 0.00026 0.00026 -1.03517 D24 -3.13635 0.00000 0.00000 0.00025 0.00025 -3.13609 D25 3.14096 -0.00001 0.00000 0.00010 0.00010 3.14105 D26 1.03964 0.00000 0.00000 0.00010 0.00010 1.03975 D27 -1.06127 0.00000 0.00000 0.00010 0.00010 -1.06117 D28 -2.89074 0.00000 0.00000 0.00006 0.00006 -2.89068 D29 1.36511 0.00000 0.00000 0.00008 0.00008 1.36519 D30 -0.81433 0.00000 0.00000 0.00013 0.00013 -0.81420 D31 0.86427 0.00000 0.00000 -0.00009 -0.00009 0.86418 D32 -1.14875 0.00000 0.00000 -0.00012 -0.00012 -1.14887 D33 2.98999 0.00000 0.00000 -0.00011 -0.00011 2.98988 D34 -1.21889 0.00000 0.00000 -0.00009 -0.00009 -1.21898 D35 3.05127 0.00000 0.00000 -0.00012 -0.00012 3.05115 D36 0.90682 0.00000 0.00000 -0.00011 -0.00011 0.90672 D37 3.13552 -0.00001 0.00000 -0.00018 -0.00018 3.13534 D38 1.12249 -0.00001 0.00000 -0.00020 -0.00020 1.12229 D39 -1.02195 -0.00001 0.00000 -0.00019 -0.00019 -1.02214 D40 1.20067 0.00000 0.00000 -0.00008 -0.00008 1.20059 D41 -3.12887 0.00000 0.00000 -0.00002 -0.00002 -3.12889 D42 -1.10555 0.00001 0.00000 0.00002 0.00002 -1.10553 D43 1.03669 0.00000 0.00000 0.00007 0.00007 1.03676 D44 -1.05459 0.00000 0.00000 0.00004 0.00004 -1.05455 D45 3.13808 0.00000 0.00000 0.00006 0.00006 3.13815 D46 3.14060 0.00000 0.00000 0.00004 0.00004 3.14064 D47 1.04932 0.00000 0.00000 0.00002 0.00002 1.04934 D48 -1.04119 0.00000 0.00000 0.00004 0.00004 -1.04115 D49 -1.09566 0.00000 0.00000 0.00007 0.00007 -1.09560 D50 3.09624 0.00000 0.00000 0.00004 0.00004 3.09628 D51 1.00573 0.00000 0.00000 0.00006 0.00006 1.00579 D52 1.89391 0.00000 0.00000 -0.00023 -0.00023 1.89368 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.702719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.087 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5532 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5149 -DE/DX = 0.0 ! ! R7 R(5,19) 1.484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5204 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4235 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0906 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5231 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0876 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0863 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4272 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2931 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8926 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1681 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0093 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8714 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5641 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.9474 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.0405 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.338 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.4863 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.568 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4091 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.9095 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.7587 -DE/DX = 0.0 ! ! A15 A(5,6,21) 111.7853 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.193 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.4094 -DE/DX = 0.0 ! ! A18 A(8,6,21) 112.3975 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.9787 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.1377 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.5201 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.4615 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.1643 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.3677 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.7078 -DE/DX = 0.0 ! ! A26 A(8,11,13) 111.0236 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.7544 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.3726 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9739 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.84 -DE/DX = 0.0 ! ! A31 A(5,15,16) 108.9244 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.6468 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7841 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9801 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.9586 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5042 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.8444 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.6483 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.5168 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 49.9071 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.3963 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.2966 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.9513 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.7453 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.845 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.3124 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9909 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.1087 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -72.0295 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 166.8326 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 36.4067 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 159.0962 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 37.9582 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -92.4676 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 38.1013 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -83.0366 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 146.5375 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.2649 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.3387 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 51.9654 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.0704 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -59.3261 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.6994 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.9636 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.5672 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8061 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -165.6273 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.2152 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -46.6578 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 49.5193 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -65.8186 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 171.3139 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -69.8374 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 174.8247 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 51.9572 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 179.6519 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 64.314 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -58.5535 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) 68.7934 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) -179.2711 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) -63.3436 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.3978 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -60.4237 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.799 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.9431 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 60.1215 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -59.6557 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.7769 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.4015 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.6243 -DE/DX = 0.0 ! ! 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0624\\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 5 days 0 hours 39 minutes 10.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:47:31 2017.